diff --git a/.github/workflows/check_64_to_32.yml b/.github/workflows/check_64_to_32.yml index 7efbe46b8f..95c91dc61c 100644 --- a/.github/workflows/check_64_to_32.yml +++ b/.github/workflows/check_64_to_32.yml @@ -19,7 +19,7 @@ jobs: runs-on: ubuntu-latest steps: - name: Checkout code - uses: actions/checkout@v7 + uses: actions/checkout@v5 with: show-progress: fetch-depth: 1 diff --git a/.github/workflows/docker_actions.yml b/.github/workflows/docker_actions.yml index 7672814f77..95d7f3f663 100644 --- a/.github/workflows/docker_actions.yml +++ b/.github/workflows/docker_actions.yml @@ -22,20 +22,20 @@ jobs: timeout-minutes: 420 steps: - name: Checkout - uses: actions/checkout@v7 + uses: actions/checkout@v5 with: repository: 'nwchemgit/nwchem-dockerfiles' fetch-depth: 5 - name: Setup cache id: setup-cache - uses: actions/cache@v6 + uses: actions/cache@v4 with: path: | ~/cache key: ${{ matrix.folder}}-${{ matrix.fc}}/${{ matrix.archs}}-nwchem-dockeractions-v002 - name: Qemu id: qemu - uses: docker/setup-qemu-action@v4 + uses: docker/setup-qemu-action@v3 with: image: tonistiigi/binfmt:qemu-v8.1.5 - name: Available platforms @@ -43,7 +43,7 @@ jobs: echo ${{ steps.qemu.outputs.platforms }} docker images - name: Set up Docker Buildx - uses: docker/setup-buildx-action@v4 + uses: docker/setup-buildx-action@v3 with: driver-opts: | image=moby/buildkit:v0.18.2 @@ -62,7 +62,7 @@ jobs: run: | echo "cache_hit=N" >> $GITHUB_ENV - name: build_schedule - uses: docker/build-push-action@v7 + uses: docker/build-push-action@v6 with: push: false context: ${{ matrix.folder }} diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml index fcebab611b..e65c02e520 100644 --- a/.github/workflows/github_actions.yml +++ b/.github/workflows/github_actions.yml @@ -21,7 +21,7 @@ jobs: matrix: blas: [build_openblas] blas_size: [8] - os: [ubuntu-latest, macos-latest, ubuntu-24.04-arm] + os: [ubuntu-22.04, macos-latest, ubuntu-24.04-arm] experimental: [false] mpi_impl: - openmpi @@ -36,9 +36,6 @@ jobs: - "tce" fc: - gfortran - exclude: - - os: macos-latest - mpi_impl: mpich include: - os: ubuntu-latest experimental: true @@ -255,7 +252,7 @@ jobs: mpi_impl: openmpi armci_network: MPI-TS nwchem_modules: "tinyqmpw" - fc: gfortran-13 + fc: gfortran-12 cc: gcc use_libxc: 1 xcode_version: 15.3 @@ -264,7 +261,7 @@ jobs: mpi_impl: openmpi armci_network: MPI-TS nwchem_modules: "tinyqmpw python" - fc: gfortran-14 + fc: gfortran-13 use_libxc: 1 xcode_version: 15.2 - os: ubuntu-22.04 @@ -304,7 +301,7 @@ jobs: mpi_impl: openmpi armci_network: MPI-PR nwchem_modules: "qmandpw qmd" - fc: gfortran-13 + fc: gfortran-12 xcode_version: 15.0.1 - os: macos-latest experimental: true @@ -318,16 +315,16 @@ jobs: experimental: true mpi_impl: openmpi armci_network: MPI-TS - nwchem_modules: "tinyqmpw python" - fc: gfortran-14 - cc: gcc-14 + nwchem_modules: "tinyqmpw" + fc: gfortran-12 + cc: gcc-12 xcode_version: 15.4 - os: macos-latest experimental: true mpi_impl: openmpi armci_network: MPI-TS nwchem_modules: "tinyqmpw" - fc: gfortran-14 + fc: gfortran-13 blas: "accelerate" blas_size: 4 - os: ubuntu-22.04 @@ -414,9 +411,28 @@ jobs: experimental: true mpi_impl: openmpi armci_network: MPI-TS + nwchem_modules: "nwdft driver solvation" + fc: gfortran + cc: gcc + blas: "brew_openblas" + blas_size: 4 + - os: macos-15 + experimental: true + mpi_impl: openmpi + armci_network: MPI-TS + nwchem_modules: "nwdft driver solvation" + fc: gfortran + cc: gcc + blas: "brew_openblas" + blas_size: 4 + xcode_version: 15.0.1 + - os: macos-latest + experimental: true + mpi_impl: mpich + armci_network: MPI-TS nwchem_modules: "all" - fc: gfortran-15 - cc: gcc-15 + fc: gfortran-14 + cc: gcc-14 blas: "build_openblas" blas_size: 8 fail-fast: false @@ -458,12 +474,12 @@ jobs: fi shell: bash - name: Checkout code - uses: actions/checkout@v7 + uses: actions/checkout@v5 with: show-progress: fetch-depth: 200 - name: Install Python - uses: actions/setup-python@v7 + uses: actions/setup-python@v6 with: python-version: "3.12" - name: Get Instruction @@ -472,17 +488,14 @@ jobs: ./travis/cpuinfo.sh echo "simd=$(./travis/guess_simd.sh)" >> $GITHUB_ENV echo "microarch=$(cat /tmp/microarch_$(id -u).txt)" >> $GITHUB_ENV - if [[ ! -z $USE_OPENMP ]]; then - echo "openmp=-openmp$USE_OPENMP" >> $GITHUB_ENV - fi shell: bash - name: Setup cache id: setup-cache - uses: actions/cache@v6 + uses: actions/cache@v4 with: path: | ~/cache - key: ${{ matrix.os }}-${{ matrix.mpi_impl}}-${{ matrix.fc}}-xcode${{ matrix.xcode_version}}-simint${{ matrix.use_simint}}-blas${{ matrix.blas}}-blas_size${{ matrix.blas_size}}-libxc${{matrix.use_libxc}}-tblite${{matrix.use_tblite}}-simd${{ env.openmp }}${{ env.simd }}${{ env.microarch}}-nwchemcache-v003 + key: ${{ matrix.os }}-${{ matrix.mpi_impl}}-${{ matrix.fc}}-xcode${{ matrix.xcode_version}}-simint${{ matrix.use_simint}}-blas${{ matrix.blas}}-blas_size${{ matrix.blas_size}}-libxc${{matrix.use_libxc}}-tblite${{matrix.use_tblite}}-simd${{ env.simd }}${{ env.microarch}}-nwchemcache-v003 - name: build environment run: | pwd @@ -515,10 +528,8 @@ jobs: id: qa_test if: steps.compile.conclusion == 'success' run: | - if [[ $FC != 'nvfortran' && ${{ env.microarch}} != 'Zen4' ]]; then ./travis/run_qas.sh - fi - name: Check if QA testing has failed - if: ${{ failure() && steps.qa_test.outcome == 'failure' }} + if: ${{ failure() }} && steps.qa_test.outcome == 'failure' run: | ./travis/check_qas.sh diff --git a/.github/workflows/lint_python.yml b/.github/workflows/lint_python.yml index 9636b83985..c68058895a 100644 --- a/.github/workflows/lint_python.yml +++ b/.github/workflows/lint_python.yml @@ -11,8 +11,8 @@ jobs: lint_python: runs-on: ubuntu-latest steps: - - uses: actions/checkout@v7 - - uses: actions/setup-python@v7 + - uses: actions/checkout@v5 + - uses: actions/setup-python@v6 with: python-version: '3.12.3' - run: pip install --upgrade pip wheel diff --git a/.github/workflows/nwchem_releasetar.yaml b/.github/workflows/nwchem_releasetar.yaml index 9915798a63..4318116eba 100644 --- a/.github/workflows/nwchem_releasetar.yaml +++ b/.github/workflows/nwchem_releasetar.yaml @@ -10,11 +10,7 @@ on: type: choice options: - nightly - - 7.2.4 - 7.3.0 - - 7.3.1 - - 7.3.2 - - 7.3.3 branch: description: 'branch of NWChem repository' required: true @@ -22,16 +18,16 @@ on: type: choice options: - master - - hotfix/release-7-2-0 + - hotfix/7.2.0 - release-7-3-0 - - hotfix/release-7-3-0 + - hotfix/7.3.0 jobs: do_tar: runs-on: ubuntu-latest steps: - name: Checkout code - uses: actions/checkout@v7 + uses: actions/checkout@v5 with: show-progress: fetch-depth: 200 @@ -73,13 +69,13 @@ jobs: run: | ls -lrt ${{ env.tmpdir_name }}/*tar* - name: Upload artifacts - uses: actions/upload-artifact@v7 + uses: actions/upload-artifact@v4 with: name: nwchem-tarball path: ${{ env.tmpdir_name }}/*tar* - if: github.event.inputs.release_version == 'nightly' name: Nightly - uses: softprops/action-gh-release@v3 + uses: softprops/action-gh-release@v2 with: prerelease: true name: nightly @@ -88,7 +84,7 @@ jobs: fail_on_unmatched_files: true - if: github.event.inputs.release_version != 'nightly' name: Release - uses: softprops/action-gh-release@v3 + uses: softprops/action-gh-release@v2 with: prerelease: true draft: true diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 3a22df6194..b7720d8cb3 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -92,8 +92,6 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np dft_siosi3 let "myexit+=$?" -./runtests.mpi.unix procs $np adft_he2+ -let "myexit+=$?" ./runtests.mpi.unix procs $np adft_siosi3 let "myexit+=$?" ./runtests.mpi.unix procs $np dft_cr2 @@ -194,8 +192,6 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np tddft_ac_co let "myexit+=$?" -./runtests.mpi.unix procs $np h2o_bnl2007_tddft -let "myexit+=$?" ./runtests.mpi.unix procs $np dft_xdm1 let "myexit+=$?" ./runtests.mpi.unix procs $np natom_iorb @@ -346,10 +342,6 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np cho_bp_props let "myexit+=$?" -./runtests.mpi.unix procs $np dft_hyperf_zno -let "myexit+=$?" -./runtests.mpi.unix procs $np dft_hyperf_zno6bq -let "myexit+=$?" ./runtests.mpi.unix procs $np prop_cg_nh3_b3lyp let "myexit+=$?" ./runtests.mpi.unix procs $np localize-ibo-aa @@ -611,15 +603,13 @@ let "myexit+=$?" ./runtests.mpi.unix procs $np bare_ecps let "myexit+=$?" if [[ ! -z "${BUILD_ELPA}" ]]; then -./runtests.mpi.unix procs $np dft_siosi3_elpa +./runtests.mpi.unix procs $np siosi3_elpa let "myexit+=$?" fi ./runtests.mpi.unix procs $np dft_formaldehyde_mom let "myexit+=$?" ./runtests.mpi.unix procs $np dft_boron_imom let "myexit+=$?" -./runtests.mpi.unix procs $np dft_napht_masvp -let "myexit+=$?" #--- if we only want quick tests get out now! if [[ "$what" == "fast" ]]; then echo @@ -728,24 +718,6 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np udft_aoresp let "myexit+=$?" -./runtests.mpi.unix procs $np water/water_md -let "myexit+=$?" -./runtests.mpi.unix procs $np water/water_pme -let "myexit+=$?" -./runtests.mpi.unix procs $np ethanol/ethanol_md -let "myexit+=$?" -./runtests.mpi.unix procs $np ethanol/ethanol_ti -let "myexit+=$?" -./runtests.mpi.unix procs $np prep/aal -let "myexit+=$?" -./runtests.mpi.unix procs $np prep/bpx -let "myexit+=$?" -./runtests.mpi.unix procs $np prep/caa -let "myexit+=$?" -./runtests.mpi.unix procs $np prep/fsc -let "myexit+=$?" -./runtests.mpi.unix procs $np trypsin/trypsin_md -let "myexit+=$?" echo 'The following tests require few processors but a lot of time' ./runtests.mpi.unix procs $np ch4cl_zts let "myexit+=$?" @@ -761,7 +733,7 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np H2COWat_VEMExc_CISHF let "myexit+=$?" -./runtests.mpi.unix procs $np p2ta-vem-ri +./runtests.mpi.unix procs $np p2ta-vem let "myexit+=$?" ./runtests.mpi.unix procs $np bsse_sodft let "myexit+=$?" @@ -771,8 +743,6 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np rt_tddft_dplot let "myexit+=$?" -./runtests.mpi.unix procs $np metagga_li4h4_1_m05_0 -let "myexit+=$?" if [[ "$what" != "flaky" ]]; then echo echo "the number of failed tests is" $myexit diff --git a/QA/runtests.mpi.unix b/QA/runtests.mpi.unix index 3a262b1f7a..05a06b1847 100755 --- a/QA/runtests.mpi.unix +++ b/QA/runtests.mpi.unix @@ -243,11 +243,9 @@ do md_test_run=0 fi #MV - sync + if [ ! -f $TESTDIR/$INPUTFILE ]; then - echo failed: cannot access $TESTDIR/$INPUTFILE - echo directory content - printf "$(ls -lrt $TESTDIR) \n" + echo failed: cannot access $TESTDIR/$INPUTFILE overall_status=1 continue fi @@ -339,7 +337,6 @@ sync runstatus=$? else $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE 2> $ERRORFILE 1> $OUTPUTFILE - sync runstatus=$? fi else diff --git a/QA/tests/bse_ethene/bse_ethene.out b/QA/tests/bse_ethene/bse_ethene.out index d9afd86c3a..a1bd39b437 100644 --- a/QA/tests/bse_ethene/bse_ethene.out +++ b/QA/tests/bse_ethene/bse_ethene.out @@ -1,27 +1,27 @@ - argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/bse_ethene/bse_ethene.nw + argument 1 = /people/meji656/calculations/bse/QA/ethene.nw NWChem w/ OpenMP: maximum threads = 1 - - - Northwest Computational Chemistry Package (NWChem) 7.3.1 + + + Northwest Computational Chemistry Package (NWChem) 7.3.0 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - + Copyright (c) 1994-2025 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -37,21 +37,21 @@ Job information --------------- - hostname = mica - program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem - date = Mon Jan 26 16:12:14 2026 + hostname = dc005 + program = /qfs/people/meji656/software/nwchem.bse/bin/LINUX64/nwchem + date = Thu Oct 16 11:04:26 2025 - compiled = Mon_Jan_26_16:08:21_2026 - source = /data/edo/nwchem/nwchem_libstdcpp-error - nwchem branch = 7.3.1 - nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 + compiled = Thu_Oct_16_11:01:30_2025 + source = /qfs/people/meji656/software/nwchem.bse + nwchem branch = 7.3.0 + nwchem revision = v7.2.0-beta1-1624-g0dc011d0a0 ga revision = 5.9.2 - use scalapack = T - input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/bse_ethene/bse_ethene.nw - prefix = bse_ethene. - data base = ./bse_ethene.db + use scalapack = F + input = /people/meji656/calculations/bse/QA/ethene.nw + prefix = ethene. + data base = ./ethene.db status = startup - nproc = 4 + nproc = 7 time left = -1s @@ -69,17 +69,17 @@ Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + ethene BSE ---------- @@ -91,15 +91,15 @@ ------ auto-z ------ - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 H 1.0000 0.92327400 1.23828900 0.00000000 @@ -108,13 +108,13 @@ 4 H 1.0000 -0.92327400 -1.23828900 0.00000000 5 C 6.0000 0.00000000 0.66818800 0.00000000 6 C 6.0000 0.00000000 -0.66818800 0.00000000 - + Atomic Mass ----------- - + H 1.007825 C 12.000000 - + Effective nuclear repulsion energy (a.u.) 33.2981002050 @@ -123,26 +123,26 @@ X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D2h Group number 26 Group order 8 No. of unique centers 2 - + Symmetry unique atoms - + 1 5 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 5 1.08510 @@ -159,9 +159,9 @@ 12 Torsion 1 5 6 3 0.00000 13 Torsion 1 5 6 4 180.00000 14 Torsion 2 5 6 3 180.00000 - 15 Torsion 2 5 6 4 0.00000 - - + 15 Torsion 2 5 6 4 -0.00000 + + XYZ format geometry ------------------- 6 @@ -172,7 +172,7 @@ H -0.92327400 -1.23828900 0.00000000 C 0.00000000 0.66818800 0.00000000 C 0.00000000 -0.66818800 0.00000000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -224,22 +224,22 @@ * aug-cc-pvtz-rifit on all atoms - + NWChem GW Module ---------------- - - + + ethene BSE - - - + + + NWChem DFT Module ----------------- - - + + ethene BSE - - + + Basis "ao basis" -> "ao basis" (spherical) ----- H (Hydrogen) @@ -249,23 +249,23 @@ 1 S 3.38700000E+01 0.006068 1 S 5.09500000E+00 0.045308 1 S 1.15900000E+00 0.202822 - + 2 S 3.25800000E-01 1.000000 - + 3 S 1.02700000E-01 1.000000 - + 4 S 2.52600000E-02 1.000000 - + 5 P 1.40700000E+00 1.000000 - + 6 P 3.88000000E-01 1.000000 - + 7 P 1.02000000E-01 1.000000 - + 8 D 1.05700000E+00 1.000000 - + 9 D 2.47000000E-01 1.000000 - + C (Carbon) ---------- Exponent Coefficients @@ -278,9 +278,9 @@ 1 S 8.99700000E+00 0.434401 1 S 3.31900000E+00 0.346129 1 S 3.64300000E-01 -0.008983 - + 2 S 9.05900000E-01 1.000000 - + 3 S 8.23600000E+03 -0.000113 3 S 1.23500000E+03 -0.000878 3 S 2.80800000E+02 -0.004540 @@ -289,31 +289,31 @@ 3 S 8.99700000E+00 -0.126895 3 S 3.31900000E+00 -0.170352 3 S 3.64300000E-01 0.598684 - + 4 S 1.28500000E-01 1.000000 - + 5 S 4.40200000E-02 1.000000 - + 6 P 1.87100000E+01 0.014031 6 P 4.13300000E+00 0.086866 6 P 1.20000000E+00 0.290216 - + 7 P 3.82700000E-01 1.000000 - + 8 P 1.20900000E-01 1.000000 - + 9 P 3.56900000E-02 1.000000 - + 10 D 1.09700000E+00 1.000000 - + 11 D 3.18000000E-01 1.000000 - + 12 D 1.00000000E-01 1.000000 - + 13 F 7.61000000E-01 1.000000 - + 14 F 2.68000000E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (spherical) @@ -336,7 +336,7 @@ Symmetry analysis of basis -------------------------- - + ag 35 au 12 b1g 27 @@ -345,11 +345,11 @@ b2u 35 b3g 18 b3u 27 - + Caching 1-el integrals tol_rho modified to match energy convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -368,7 +368,7 @@ Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- PBE0 Method XC Functional @@ -376,7 +376,7 @@ PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: fine @@ -389,7 +389,7 @@ Grid pruning is: on Number of quadrature shells: 130 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -404,7 +404,7 @@ dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -415,12 +415,12 @@ Forcing the number of linearly dependent vectors to be 0 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -77.34060632 - + Non-variational initial energy ------------------------------ @@ -429,62 +429,61 @@ 2-e energy = 56.121713 HOMO = -0.345565 LUMO = -0.010066 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: - + 1 ag 2 b2u 3 ag 4 b2u 5 b3u 6 ag 7 b1g 8 b1u 9 b3g 10 ag 11 b2u 12 b3u 13 b1g 14 b1u 15 ag 16 b2u 17 b3g 18 ag - - Time after variat. SCF: 1.0 - Time prior to 1st pass: 1.0 - Local filesystem for scratch_dir - Grid_pts file = ./bse_ethene.gridpts.0 + Time after variat. SCF: 0.6 + Time prior to 1st pass: 0.6 + + Grid_pts file = ./ethene.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 3153419 + Max. records in memory = 5 Max. recs in file = 144750120 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 65.37 65369174 + Heap Space remaining (MW): 31.85 31851590 Stack Space remaining (MW): 65.53 65534900 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -78.4948726907 -1.12D+02 2.79D-03 1.96D-01 2.3 - d= 0,ls=0.0,diis 2 -78.5108262186 -1.60D-02 3.66D-04 8.12D-03 3.7 - d= 0,ls=0.0,diis 3 -78.5113267560 -5.01D-04 1.63D-04 4.05D-03 5.1 - d= 0,ls=0.0,diis 4 -78.5118223105 -4.96D-04 2.98D-05 9.87D-05 6.5 - d= 0,ls=0.0,diis 5 -78.5118350040 -1.27D-05 1.01D-05 4.05D-07 7.9 - d= 0,ls=0.0,diis 6 -78.5118350581 -5.41D-08 4.71D-07 1.43D-09 9.3 - d= 0,ls=0.0,diis 7 -78.5118350585 -4.57D-10 7.80D-08 2.30D-11 10.7 + d= 0,ls=0.0,diis 1 -78.4948720218 -1.12D+02 2.79D-03 1.96D-01 1.0 + d= 0,ls=0.0,diis 2 -78.5108256483 -1.60D-02 3.67D-04 8.12D-03 1.5 + d= 0,ls=0.0,diis 3 -78.5113261696 -5.01D-04 1.64D-04 4.05D-03 1.9 + d= 0,ls=0.0,diis 4 -78.5118217097 -4.96D-04 3.00D-05 9.87D-05 2.3 + d= 0,ls=0.0,diis 5 -78.5118344037 -1.27D-05 1.02D-05 4.05D-07 2.7 + d= 0,ls=0.0,diis 6 -78.5118344578 -5.41D-08 4.79D-07 1.43D-09 3.1 + d= 0,ls=0.0,diis 7 -78.5118344583 -4.57D-10 7.88D-08 2.30D-11 3.5 - Total DFT energy = -78.511835058521 - One electron energy = -170.172783615518 - Coulomb energy = 70.545533738596 - Exchange-Corr. energy = -12.182685386636 + Total DFT energy = -78.511834458262 + One electron energy = -170.172785981702 + Coulomb energy = 70.545536392539 + Exchange-Corr. energy = -12.182685074135 Nuclear repulsion energy = 33.298100205037 - Numeric. integr. density = 15.999999982785 + Numeric. integr. density = 15.999999625470 + + Total iterative time = 2.9s - Total iterative time = 9.8s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- ag 3.0 3.0 @@ -495,138 +494,138 @@ b2u 2.0 2.0 b3g 0.0 0.0 b3u 1.0 1.0 - - + + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.022806D+01 Symmetry=ag - MO Center= -2.2D-19, 5.9D-17, 1.2D-33, r^2= 4.7D-01 + MO Center= -2.5D-16, 2.5D-12, -2.0D-19, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.697273 5 C s 139 0.697273 6 C s 94 0.039874 5 C s 140 0.039874 6 C s 96 -0.034387 5 C s 142 -0.034387 6 C s - - Vector 2 Occ=2.000000D+00 E=-1.022711D+01 Symmetry=b2u - MO Center= 2.9D-20, -1.2D-16, 3.5D-33, r^2= 4.7D-01 + + Vector 2 Occ=2.000000D+00 E=-1.022710D+01 Symmetry=b2u + MO Center= -1.6D-16, -2.5D-12, 1.6D-18, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.696292 5 C s 139 -0.696292 6 C s 96 0.086883 5 C s 142 -0.086883 6 C s 105 -0.048427 5 C py 151 -0.048427 6 C py 94 0.034528 5 C s 140 -0.034528 6 C s - - Vector 3 Occ=2.000000D+00 E=-7.849863D-01 Symmetry=ag - MO Center= 1.9D-19, 9.5D-17, 8.4D-31, r^2= 1.1D+00 + + Vector 3 Occ=2.000000D+00 E=-7.849862D-01 Symmetry=ag + MO Center= 9.2D-15, 5.7D-15, 1.3D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.346917 5 C s 141 0.346917 6 C s - 96 0.210225 5 C s 142 0.210225 6 C s + 96 0.210224 5 C s 142 0.210224 6 C s 94 0.077322 5 C s 140 0.077322 6 C s 99 -0.061606 5 C py 145 0.061606 6 C py 1 0.050488 1 H s 24 0.050488 2 H s - + Vector 4 Occ=2.000000D+00 E=-5.999211D-01 Symmetry=b2u - MO Center= 1.3D-15, -1.0D-14, 1.3D-16, r^2= 2.1D+00 + MO Center= -1.8D-17, -5.3D-15, 2.9D-30, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.280677 5 C s 141 -0.280677 6 C s 96 0.253326 5 C s 142 -0.253326 6 C s 102 0.092804 5 C py 148 0.092804 6 C py - 99 0.091683 5 C py 145 0.091683 6 C py + 99 0.091684 5 C py 145 0.091684 6 C py 1 0.088625 1 H s 24 0.088625 2 H s - - Vector 5 Occ=2.000000D+00 E=-4.846035D-01 Symmetry=b3u - MO Center= -2.9D-15, -5.9D-15, -3.3D-16, r^2= 1.9D+00 + + Vector 5 Occ=2.000000D+00 E=-4.846036D-01 Symmetry=b3u + MO Center= -8.7D-15, -1.7D-17, 1.8D-30, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.219376 5 C px 147 0.219376 6 C px 98 0.183308 5 C px 144 0.183308 6 C px 104 0.121723 5 C px 150 0.121723 6 C px - 2 0.116613 1 H s 25 -0.116613 2 H s - 48 0.116613 3 H s 71 -0.116613 4 H s - + 2 0.116614 1 H s 25 -0.116614 2 H s + 48 0.116614 3 H s 71 -0.116614 4 H s + Vector 6 Occ=2.000000D+00 E=-4.349223D-01 Symmetry=ag - MO Center= 2.2D-15, 1.2D-14, 4.9D-31, r^2= 1.7D+00 + MO Center= 1.7D-17, -7.8D-16, 4.6D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 0.258705 5 C py 148 -0.258705 6 C py 99 0.236125 5 C py 145 -0.236125 6 C py 105 0.129879 5 C py 151 -0.129879 6 C py - 2 0.098617 1 H s 25 0.098617 2 H s - 48 0.098617 3 H s 71 0.098617 4 H s - + 2 0.098618 1 H s 25 0.098618 2 H s + 48 0.098618 3 H s 71 0.098618 4 H s + Vector 7 Occ=2.000000D+00 E=-3.684131D-01 Symmetry=b1g - MO Center= 2.4D-15, 4.8D-15, -3.1D-17, r^2= 2.4D+00 + MO Center= -1.3D-15, -6.3D-16, -1.7D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.212487 5 C px 147 -0.212487 6 C px 104 0.194628 5 C px 150 -0.194628 6 C px 98 0.171029 5 C px 144 -0.171029 6 C px - 2 0.135914 1 H s 25 -0.135914 2 H s - 48 -0.135914 3 H s 71 0.135914 4 H s - - Vector 8 Occ=2.000000D+00 E=-2.890725D-01 Symmetry=b1u - MO Center= -8.8D-16, -8.0D-16, 8.5D-16, r^2= 1.5D+00 + 2 0.135915 1 H s 25 -0.135915 2 H s + 48 -0.135915 3 H s 71 0.135915 4 H s + + Vector 8 Occ=2.000000D+00 E=-2.890724D-01 Symmetry=b1u + MO Center= -7.9D-16, -1.8D-15, -2.3D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 0.283530 5 C pz 149 0.283530 6 C pz 100 0.219168 5 C pz 146 0.219168 6 C pz 106 0.174998 5 C pz 152 0.174998 6 C pz - - Vector 9 Occ=0.000000D+00 E=-3.548124D-03 Symmetry=b3g - MO Center= -7.5D-15, 1.2D-14, 1.2D-16, r^2= 3.7D+00 + + Vector 9 Occ=0.000000D+00 E=-3.548042D-03 Symmetry=b3g + MO Center= -6.8D-15, 2.0D-14, -3.2D-15, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 109 0.584221 5 C pz 155 -0.584221 6 C pz + 109 0.584222 5 C pz 155 -0.584222 6 C pz 106 0.337827 5 C pz 152 -0.337827 6 C pz - 103 0.272458 5 C pz 149 -0.272458 6 C pz - 100 0.204922 5 C pz 146 -0.204922 6 C pz + 103 0.272457 5 C pz 149 -0.272457 6 C pz + 100 0.204921 5 C pz 146 -0.204921 6 C pz 116 0.048577 5 C d -1 162 0.048577 6 C d -1 - - Vector 10 Occ=0.000000D+00 E= 4.384135D-03 Symmetry=ag - MO Center= 1.7D-13, -1.0D-12, -1.2D-14, r^2= 1.6D+01 + + Vector 10 Occ=0.000000D+00 E= 4.384170D-03 Symmetry=ag + MO Center= 2.6D-13, 7.1D-13, -2.8D-14, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 1.404763 5 C s 143 1.404763 6 C s - 96 1.321129 5 C s 142 1.321129 6 C s - 3 -0.862200 1 H s 26 -0.862200 2 H s - 49 -0.862200 3 H s 72 -0.862200 4 H s - 4 -0.685330 1 H s 27 -0.685330 2 H s - - Vector 11 Occ=0.000000D+00 E= 2.006955D-02 Symmetry=b2u - MO Center= -1.6D-15, 1.1D-12, -1.4D-15, r^2= 2.1D+01 + 97 1.404756 5 C s 143 1.404756 6 C s + 96 1.321118 5 C s 142 1.321118 6 C s + 3 -0.862193 1 H s 26 -0.862193 2 H s + 49 -0.862193 3 H s 72 -0.862193 4 H s + 4 -0.685329 1 H s 27 -0.685329 2 H s + + Vector 11 Occ=0.000000D+00 E= 2.006975D-02 Symmetry=b2u + MO Center= -1.6D-12, -3.0D-13, -2.0D-14, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.006817 1 H s 27 2.006817 2 H s - 50 -2.006817 3 H s 73 -2.006817 4 H s - 108 -1.483196 5 C py 154 -1.483196 6 C py - 105 -1.241270 5 C py 151 -1.241270 6 C py - 97 1.169348 5 C s 143 -1.169348 6 C s - - Vector 12 Occ=0.000000D+00 E= 2.254163D-02 Symmetry=b3u - MO Center= -3.6D-13, 3.1D-13, -2.7D-15, r^2= 2.0D+01 + 4 2.006766 1 H s 27 2.006766 2 H s + 50 -2.006766 3 H s 73 -2.006766 4 H s + 108 -1.483093 5 C py 154 -1.483093 6 C py + 105 -1.241238 5 C py 151 -1.241238 6 C py + 97 1.169076 5 C s 143 -1.169076 6 C s + + Vector 12 Occ=0.000000D+00 E= 2.254180D-02 Symmetry=b3u + MO Center= -4.6D-13, -4.5D-13, 8.3D-16, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.087172 1 H s 27 -2.087172 2 H s - 50 2.087172 3 H s 73 -2.087172 4 H s - 3 0.902591 1 H s 26 -0.902591 2 H s - 49 0.902591 3 H s 72 -0.902591 4 H s - 107 -0.753463 5 C px 153 -0.753463 6 C px - - Vector 13 Occ=0.000000D+00 E= 4.941760D-02 Symmetry=b1g - MO Center= 9.5D-13, 4.9D-13, -3.8D-16, r^2= 2.9D+01 + 4 2.087153 1 H s 27 -2.087153 2 H s + 50 2.087153 3 H s 73 -2.087153 4 H s + 3 0.902567 1 H s 26 -0.902567 2 H s + 49 0.902567 3 H s 72 -0.902567 4 H s + 107 -0.753449 5 C px 153 -0.753449 6 C px + + Vector 13 Occ=0.000000D+00 E= 4.941841D-02 Symmetry=b1g + MO Center= 2.2D-12, 1.6D-12, -8.1D-16, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 6.100941 1 H s 27 -6.100941 2 H s - 50 -6.100941 3 H s 73 6.100941 4 H s - 107 -3.734288 5 C px 153 3.734288 6 C px - 3 -1.566107 1 H s 26 1.566107 2 H s - 49 1.566107 3 H s 72 -1.566107 4 H s - - Vector 14 Occ=0.000000D+00 E= 5.736418D-02 Symmetry=b1u - MO Center= 3.2D-15, 3.4D-14, 2.9D-14, r^2= 1.2D+01 + 4 6.100810 1 H s 27 -6.100810 2 H s + 50 -6.100810 3 H s 73 6.100810 4 H s + 107 -3.734128 5 C px 153 3.734128 6 C px + 3 -1.565954 1 H s 26 1.565954 2 H s + 49 1.565954 3 H s 72 -1.565954 4 H s + + Vector 14 Occ=0.000000D+00 E= 5.736419D-02 Symmetry=b1u + MO Center= 4.6D-15, 3.6D-14, 5.1D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.681083 5 C pz 155 0.681083 6 C pz @@ -634,29 +633,29 @@ 59 -0.180567 3 H pz 82 -0.180567 4 H pz 121 0.129439 5 C d -1 167 -0.129439 6 C d -1 103 -0.078227 5 C pz 149 -0.078227 6 C pz - + Vector 15 Occ=0.000000D+00 E= 7.276423D-02 Symmetry=ag - MO Center= 5.2D-14, -1.8D-15, -2.0D-14, r^2= 1.5D+01 + MO Center= 2.7D-14, -1.2D-13, 9.5D-15, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 108 2.125021 5 C py 154 -2.125021 6 C py - 105 0.365270 5 C py 151 -0.365270 6 C py - 3 0.254013 1 H s 26 0.254013 2 H s - 49 0.254013 3 H s 72 0.254013 4 H s + 108 2.125022 5 C py 154 -2.125022 6 C py + 105 0.365271 5 C py 151 -0.365271 6 C py + 3 0.254010 1 H s 26 0.254010 2 H s + 49 0.254010 3 H s 72 0.254010 4 H s 124 0.211656 5 C d 2 170 0.211656 6 C d 2 - - Vector 16 Occ=0.000000D+00 E= 9.123821D-02 Symmetry=b2u - MO Center= -7.5D-12, 1.7D-11, -4.2D-15, r^2= 2.7D+01 + + Vector 16 Occ=0.000000D+00 E= 9.123937D-02 Symmetry=b2u + MO Center= -3.8D-14, -2.6D-13, -2.0D-16, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 21.196424 5 C s 143 -21.196424 6 C s - 108 -9.364174 5 C py 154 -9.364174 6 C py - 4 5.455917 1 H s 27 5.455917 2 H s - 50 -5.455917 3 H s 73 -5.455917 4 H s - 96 2.760471 5 C s 142 -2.760471 6 C s - - Vector 17 Occ=0.000000D+00 E= 9.995968D-02 Symmetry=b3g - MO Center= 1.1D-13, -1.1D-14, 1.2D-14, r^2= 1.6D+01 + 97 21.195858 5 C s 143 -21.195858 6 C s + 108 -9.364020 5 C py 154 -9.364020 6 C py + 4 5.455877 1 H s 27 5.455877 2 H s + 50 -5.455877 3 H s 73 -5.455877 4 H s + 96 2.760374 5 C s 142 -2.760374 6 C s + + Vector 17 Occ=0.000000D+00 E= 9.995970D-02 Symmetry=b3g + MO Center= 1.1D-13, -1.6D-14, 2.5D-14, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 2.937580 5 C pz 155 -2.937580 6 C pz @@ -664,69 +663,69 @@ 121 -0.488636 5 C d -1 167 -0.488636 6 C d -1 13 -0.225333 1 H pz 36 -0.225333 2 H pz 59 0.225333 3 H pz 82 0.225333 4 H pz - - Vector 18 Occ=0.000000D+00 E= 1.000599D-01 Symmetry=ag - MO Center= -8.1D-14, -1.6D-11, -7.6D-16, r^2= 2.0D+01 + + Vector 18 Occ=0.000000D+00 E= 1.000600D-01 Symmetry=ag + MO Center= 1.8D-12, -1.4D-12, 1.4D-15, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 5.333175 5 C s 143 5.333175 6 C s - 96 4.830069 5 C s 142 4.830069 6 C s - 3 -3.374210 1 H s 26 -3.374210 2 H s - 49 -3.374210 3 H s 72 -3.374210 4 H s - 4 -1.399060 1 H s 27 -1.399060 2 H s - - Vector 19 Occ=0.000000D+00 E= 1.030489D-01 Symmetry=b3u - MO Center= 8.4D-13, 1.2D-12, 4.0D-15, r^2= 2.1D+01 + 97 5.333165 5 C s 143 5.333165 6 C s + 96 4.830051 5 C s 142 4.830051 6 C s + 3 -3.374198 1 H s 26 -3.374198 2 H s + 49 -3.374198 3 H s 72 -3.374198 4 H s + 4 -1.399059 1 H s 27 -1.399059 2 H s + + Vector 19 Occ=0.000000D+00 E= 1.030495D-01 Symmetry=b3u + MO Center= -1.5D-12, 4.6D-14, 3.2D-15, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.802212 1 H s 27 -3.802212 2 H s - 50 3.802212 3 H s 73 -3.802212 4 H s - 3 2.954241 1 H s 26 -2.954241 2 H s - 49 2.954241 3 H s 72 -2.954241 4 H s - 107 -2.523794 5 C px 153 -2.523794 6 C px - - Vector 20 Occ=0.000000D+00 E= 1.248601D-01 Symmetry=ag - MO Center= 2.0D-13, 3.0D-13, 3.0D-15, r^2= 7.8D+00 + 4 3.802208 1 H s 27 -3.802208 2 H s + 50 3.802208 3 H s 73 -3.802208 4 H s + 3 2.954214 1 H s 26 -2.954214 2 H s + 49 2.954214 3 H s 72 -2.954214 4 H s + 107 -2.523785 5 C px 153 -2.523785 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.248602D-01 Symmetry=ag + MO Center= 2.3D-13, -8.0D-15, 1.1D-14, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 -2.254994 5 C s 97 -2.265871 5 C s - 142 -2.254994 6 C s 143 -2.265871 6 C s - 3 2.144872 1 H s 26 2.144872 2 H s - 49 2.144872 3 H s 72 2.144872 4 H s - 124 -1.715691 5 C d 2 170 -1.715691 6 C d 2 - - Vector 21 Occ=0.000000D+00 E= 1.366631D-01 Symmetry=b1g - MO Center= 3.1D-12, -1.7D-12, 9.2D-28, r^2= 2.2D+01 + 96 -2.254999 5 C s 97 -2.265880 5 C s + 142 -2.254999 6 C s 143 -2.265880 6 C s + 3 2.144877 1 H s 26 2.144877 2 H s + 49 2.144877 3 H s 72 2.144877 4 H s + 124 -1.715692 5 C d 2 170 -1.715692 6 C d 2 + + Vector 21 Occ=0.000000D+00 E= 1.366644D-01 Symmetry=b1g + MO Center= -2.5D-11, -2.0D-12, 3.4D-16, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 9.335499 5 C px 153 -9.335499 6 C px - 4 -8.447389 1 H s 27 8.447389 2 H s - 50 8.447389 3 H s 73 -8.447389 4 H s - 120 -3.541293 5 C d -2 166 -3.541293 6 C d -2 - 3 3.333613 1 H s 26 -3.333613 2 H s - - Vector 22 Occ=0.000000D+00 E= 1.422544D-01 Symmetry=b2u - MO Center= 2.0D-12, -8.9D-14, 1.2D-15, r^2= 1.6D+01 + 107 9.335454 5 C px 153 -9.335454 6 C px + 4 -8.447405 1 H s 27 8.447405 2 H s + 50 8.447405 3 H s 73 -8.447405 4 H s + 120 -3.541182 5 C d -2 166 -3.541182 6 C d -2 + 3 3.333429 1 H s 26 -3.333429 2 H s + + Vector 22 Occ=0.000000D+00 E= 1.422546D-01 Symmetry=b2u + MO Center= 3.7D-11, 1.3D-12, -2.2D-16, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 41.460622 5 C s 143 -41.460622 6 C s - 108 -10.668508 5 C py 154 -10.668508 6 C py - 3 -7.665298 1 H s 26 -7.665298 2 H s - 49 7.665298 3 H s 72 7.665298 4 H s - 96 5.151938 5 C s 142 -5.151938 6 C s - - Vector 23 Occ=0.000000D+00 E= 1.624732D-01 Symmetry=b3u - MO Center= -1.6D-14, -1.7D-13, -2.7D-28, r^2= 8.7D+00 + 97 41.460656 5 C s 143 -41.460656 6 C s + 108 -10.668545 5 C py 154 -10.668545 6 C py + 3 -7.665293 1 H s 26 -7.665293 2 H s + 49 7.665293 3 H s 72 7.665293 4 H s + 96 5.151937 5 C s 142 -5.151937 6 C s + + Vector 23 Occ=0.000000D+00 E= 1.624733D-01 Symmetry=b3u + MO Center= -7.7D-14, 7.5D-13, 9.4D-27, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.499090 1 H s 26 -1.499090 2 H s - 49 1.499090 3 H s 72 -1.499090 4 H s - 107 -1.372441 5 C px 153 -1.372441 6 C px - 4 1.268877 1 H s 27 -1.268877 2 H s - 50 1.268877 3 H s 73 -1.268877 4 H s - + 3 1.499089 1 H s 26 -1.499089 2 H s + 49 1.499089 3 H s 72 -1.499089 4 H s + 107 -1.372446 5 C px 153 -1.372446 6 C px + 4 1.268886 1 H s 27 -1.268886 2 H s + 50 1.268886 3 H s 73 -1.268886 4 H s + Vector 24 Occ=0.000000D+00 E= 1.644270D-01 Symmetry=b2g - MO Center= -1.9D-15, -7.0D-17, -1.5D-15, r^2= 6.9D+00 + MO Center= -3.6D-15, 4.0D-16, -4.2D-15, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.028777 1 H pz 36 -1.028777 2 H pz @@ -734,29 +733,29 @@ 123 0.294653 5 C d 1 169 0.294653 6 C d 1 118 0.134109 5 C d 1 164 0.134109 6 C d 1 22 0.111356 1 H d 1 45 0.111356 2 H d 1 - + Vector 25 Occ=0.000000D+00 E= 2.051705D-01 Symmetry=b2u - MO Center= 1.1D-13, 2.1D-13, -3.2D-15, r^2= 1.1D+01 + MO Center= -5.5D-13, 1.1D-14, -8.1D-17, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 34.242633 5 C s 143 -34.242633 6 C s - 3 -7.256791 1 H s 26 -7.256791 2 H s - 49 7.256791 3 H s 72 7.256791 4 H s - 105 7.006741 5 C py 151 7.006741 6 C py - 108 -6.636454 5 C py 154 -6.636454 6 C py - + 97 34.242636 5 C s 143 -34.242636 6 C s + 3 -7.256803 1 H s 26 -7.256803 2 H s + 49 7.256803 3 H s 72 7.256803 4 H s + 105 7.006765 5 C py 151 7.006765 6 C py + 108 -6.636453 5 C py 154 -6.636453 6 C py + Vector 26 Occ=0.000000D+00 E= 2.312309D-01 Symmetry=ag - MO Center= -4.3D-15, 3.7D-13, -3.7D-16, r^2= 1.2D+01 + MO Center= -1.6D-13, 1.2D-12, -7.4D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 108 2.604558 5 C py 154 -2.604558 6 C py - 105 1.762061 5 C py 151 -1.762061 6 C py + 108 2.604559 5 C py 154 -2.604559 6 C py + 105 1.762063 5 C py 151 -1.762063 6 C py 12 -1.276749 1 H py 35 -1.276749 2 H py 58 1.276749 3 H py 81 1.276749 4 H py - 96 -1.041945 5 C s 142 -1.041945 6 C s - + 96 -1.041942 5 C s 142 -1.041942 6 C s + Vector 27 Occ=0.000000D+00 E= 2.326321D-01 Symmetry=au - MO Center= -7.8D-14, -5.7D-16, 1.8D-17, r^2= 9.8D+00 + MO Center= -7.4D-14, -1.1D-15, -8.7D-17, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.585644 1 H pz 36 -2.585644 2 H pz @@ -764,9 +763,9 @@ 123 2.349091 5 C d 1 169 -2.349091 6 C d 1 22 0.182180 1 H d 1 45 0.182180 2 H d 1 68 -0.182180 3 H d 1 91 -0.182180 4 H d 1 - + Vector 28 Occ=0.000000D+00 E= 2.467432D-01 Symmetry=b1u - MO Center= 7.6D-14, 3.6D-13, -7.8D-16, r^2= 1.0D+01 + MO Center= 7.2D-14, 3.1D-13, 9.9D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.729680 5 C pz 152 1.729680 6 C pz @@ -774,129 +773,129 @@ 59 -1.513275 3 H pz 82 -1.513275 4 H pz 109 0.720299 5 C pz 155 0.720299 6 C pz 121 0.404009 5 C d -1 167 -0.404009 6 C d -1 - - Vector 29 Occ=0.000000D+00 E= 2.494747D-01 Symmetry=b2u - MO Center= 4.3D-12, -4.9D-12, -6.2D-15, r^2= 1.4D+01 + + Vector 29 Occ=0.000000D+00 E= 2.494753D-01 Symmetry=b2u + MO Center= 2.2D-13, -7.3D-12, -5.9D-16, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 24.264135 5 C s 143 -24.264135 6 C s - 108 -9.444451 5 C py 154 -9.444451 6 C py - 105 -7.463277 5 C py 151 -7.463277 6 C py - 96 6.625902 5 C s 142 -6.625902 6 C s - 4 4.186836 1 H s 27 4.186836 2 H s - - Vector 30 Occ=0.000000D+00 E= 2.753505D-01 Symmetry=b3u - MO Center= 2.8D-12, -6.3D-12, -1.8D-16, r^2= 1.1D+01 + 97 24.264389 5 C s 143 -24.264389 6 C s + 108 -9.444530 5 C py 154 -9.444530 6 C py + 105 -7.463228 5 C py 151 -7.463228 6 C py + 96 6.625894 5 C s 142 -6.625894 6 C s + 4 4.186872 1 H s 27 4.186872 2 H s + + Vector 30 Occ=0.000000D+00 E= 2.753507D-01 Symmetry=b3u + MO Center= -8.3D-14, 1.7D-13, 4.1D-28, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 -2.514584 5 C px 153 -2.514584 6 C px - 4 2.438025 1 H s 27 -2.438025 2 H s - 50 2.438025 3 H s 73 -2.438025 4 H s - 11 1.822875 1 H px 34 1.822875 2 H px - 57 1.822875 3 H px 80 1.822875 4 H px - - Vector 31 Occ=0.000000D+00 E= 3.007827D-01 Symmetry=b1g - MO Center= 5.4D-12, 3.5D-12, -1.6D-27, r^2= 1.5D+01 + 107 -2.514586 5 C px 153 -2.514586 6 C px + 4 2.438029 1 H s 27 -2.438029 2 H s + 50 2.438029 3 H s 73 -2.438029 4 H s + 11 1.822888 1 H px 34 1.822888 2 H px + 57 1.822888 3 H px 80 1.822888 4 H px + + Vector 31 Occ=0.000000D+00 E= 3.007835D-01 Symmetry=b1g + MO Center= -2.9D-11, 2.1D-12, -2.1D-15, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 21.390259 1 H s 26 -21.390259 2 H s - 49 -21.390259 3 H s 72 21.390259 4 H s - 107 11.279256 5 C px 153 -11.279256 6 C px - 120 -9.872880 5 C d -2 166 -9.872880 6 C d -2 - 4 -6.984110 1 H s 27 6.984110 2 H s - + 3 21.390114 1 H s 26 -21.390114 2 H s + 49 -21.390114 3 H s 72 21.390114 4 H s + 107 11.279300 5 C px 153 -11.279300 6 C px + 120 -9.872773 5 C d -2 166 -9.872773 6 C d -2 + 4 -6.984163 1 H s 27 6.984163 2 H s + Vector 32 Occ=0.000000D+00 E= 3.032774D-01 Symmetry=b3g - MO Center= 1.3D-15, -3.6D-13, -2.1D-16, r^2= 1.1D+01 + MO Center= 1.3D-15, -1.5D-12, -4.4D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 4.387971 5 C pz 152 -4.387971 6 C pz - 109 2.710754 5 C pz 155 -2.710754 6 C pz - 13 -1.430995 1 H pz 36 -1.430995 2 H pz - 59 1.430995 3 H pz 82 1.430995 4 H pz + 106 4.387972 5 C pz 152 -4.387972 6 C pz + 109 2.710753 5 C pz 155 -2.710753 6 C pz + 13 -1.430996 1 H pz 36 -1.430996 2 H pz + 59 1.430996 3 H pz 82 1.430996 4 H pz 121 -1.170211 5 C d -1 167 -1.170211 6 C d -1 - + Vector 33 Occ=0.000000D+00 E= 3.154773D-01 Symmetry=b3u - MO Center= 4.8D-15, 4.1D-14, 1.0D-27, r^2= 1.1D+01 + MO Center= 4.6D-11, -1.4D-11, 3.4D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 8.729521 1 H s 26 -8.729521 2 H s - 49 8.729521 3 H s 72 -8.729521 4 H s - 104 -4.824813 5 C px 150 -4.824813 6 C px - 11 -3.313843 1 H px 34 -3.313843 2 H px - 57 -3.313843 3 H px 80 -3.313843 4 H px - + 3 8.729502 1 H s 26 -8.729502 2 H s + 49 8.729502 3 H s 72 -8.729502 4 H s + 104 -4.824802 5 C px 150 -4.824802 6 C px + 11 -3.313834 1 H px 34 -3.313834 2 H px + 57 -3.313834 3 H px 80 -3.313834 4 H px + Vector 34 Occ=0.000000D+00 E= 3.174433D-01 Symmetry=b1g - MO Center= -7.5D-11, -1.5D-11, -2.6D-15, r^2= 1.2D+01 + MO Center= -6.0D-11, -1.0D-11, -2.8D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 38.472587 1 H s 26 -38.472587 2 H s - 49 -38.472587 3 H s 72 38.472587 4 H s - 120 -19.158469 5 C d -2 166 -19.158469 6 C d -2 - 11 -8.632880 1 H px 34 -8.632880 2 H px - 57 8.632880 3 H px 80 8.632880 4 H px - + 3 38.472643 1 H s 26 -38.472643 2 H s + 49 -38.472643 3 H s 72 38.472643 4 H s + 120 -19.158492 5 C d -2 166 -19.158492 6 C d -2 + 11 -8.632898 1 H px 34 -8.632898 2 H px + 57 8.632898 3 H px 80 8.632898 4 H px + Vector 35 Occ=0.000000D+00 E= 3.191068D-01 Symmetry=b1u - MO Center= 1.7D-14, -1.4D-12, 3.0D-16, r^2= 6.7D+00 + MO Center= 2.8D-14, -2.2D-13, -4.2D-16, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 1.633169 5 C pz 152 1.633169 6 C pz - 121 1.542726 5 C d -1 167 -1.542726 6 C d -1 + 106 1.633170 5 C pz 152 1.633170 6 C pz + 121 1.542727 5 C d -1 167 -1.542727 6 C d -1 13 -0.894041 1 H pz 36 -0.894041 2 H pz 59 -0.894041 3 H pz 82 -0.894041 4 H pz 109 0.205827 5 C pz 155 0.205827 6 C pz - - Vector 36 Occ=0.000000D+00 E= 3.202111D-01 Symmetry=ag - MO Center= -3.9D-12, 2.5D-14, -9.8D-15, r^2= 1.2D+01 + + Vector 36 Occ=0.000000D+00 E= 3.202112D-01 Symmetry=ag + MO Center= -5.1D-11, -1.5D-12, -8.8D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 10.562994 5 C s 142 10.562994 6 C s - 3 -6.843956 1 H s 26 -6.843956 2 H s - 49 -6.843956 3 H s 72 -6.843956 4 H s - 97 6.280670 5 C s 143 6.280670 6 C s - 105 3.182389 5 C py 151 -3.182389 6 C py - + 96 10.562979 5 C s 142 10.562979 6 C s + 3 -6.843947 1 H s 26 -6.843947 2 H s + 49 -6.843947 3 H s 72 -6.843947 4 H s + 97 6.280666 5 C s 143 6.280666 6 C s + 105 3.182384 5 C py 151 -3.182384 6 C py + Vector 37 Occ=0.000000D+00 E= 3.448208D-01 Symmetry=ag - MO Center= -8.4D-13, 7.4D-12, 2.8D-15, r^2= 9.3D+00 + MO Center= 3.6D-12, 6.4D-13, 3.7D-15, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 5.233024 5 C s 142 5.233024 6 C s - 97 -3.170244 5 C s 143 -3.170244 6 C s - 11 1.473352 1 H px 34 -1.473352 2 H px - 57 1.473352 3 H px 80 -1.473352 4 H px - 122 1.351635 5 C d 0 168 1.351635 6 C d 0 - + 96 5.233032 5 C s 142 5.233032 6 C s + 97 -3.170248 5 C s 143 -3.170248 6 C s + 11 1.473348 1 H px 34 -1.473348 2 H px + 57 1.473348 3 H px 80 -1.473348 4 H px + 122 1.351636 5 C d 0 168 1.351636 6 C d 0 + Vector 38 Occ=0.000000D+00 E= 3.488037D-01 Symmetry=b2u - MO Center= -4.5D-12, -1.0D-11, -5.4D-17, r^2= 1.1D+01 + MO Center= -4.0D-13, 1.6D-13, -3.6D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 22.492865 5 C s 143 -22.492865 6 C s - 96 14.415588 5 C s 142 -14.415588 6 C s - 3 -11.878167 1 H s 26 -11.878167 2 H s - 49 11.878167 3 H s 72 11.878167 4 H s - 105 6.342911 5 C py 151 6.342911 6 C py - - Vector 39 Occ=0.000000D+00 E= 3.579102D-01 Symmetry=b3u - MO Center= 6.8D-11, 1.5D-11, -8.1D-15, r^2= 9.4D+00 + 97 22.492838 5 C s 143 -22.492838 6 C s + 96 14.415590 5 C s 142 -14.415590 6 C s + 3 -11.878160 1 H s 26 -11.878160 2 H s + 49 11.878160 3 H s 72 11.878160 4 H s + 105 6.342904 5 C py 151 6.342904 6 C py + + Vector 39 Occ=0.000000D+00 E= 3.579103D-01 Symmetry=b3u + MO Center= -7.5D-15, 2.0D-11, -1.4D-25, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 11.474587 1 H s 26 -11.474587 2 H s - 49 11.474587 3 H s 72 -11.474587 4 H s - 104 -7.127391 5 C px 150 -7.127391 6 C px - 120 -4.592867 5 C d -2 166 4.592867 6 C d -2 - 11 -2.762416 1 H px 34 -2.762416 2 H px - + 3 11.474598 1 H s 26 -11.474598 2 H s + 49 11.474598 3 H s 72 -11.474598 4 H s + 104 -7.127397 5 C px 150 -7.127397 6 C px + 120 -4.592866 5 C d -2 166 4.592866 6 C d -2 + 11 -2.762418 1 H px 34 -2.762418 2 H px + Vector 40 Occ=0.000000D+00 E= 3.644591D-01 Symmetry=ag - MO Center= -6.4D-11, 5.1D-12, 5.9D-15, r^2= 9.9D+00 + MO Center= 1.7D-12, -1.6D-11, 7.5D-15, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 19.130611 5 C s 142 19.130611 6 C s - 3 -9.296627 1 H s 26 -9.296627 2 H s - 49 -9.296627 3 H s 72 -9.296627 4 H s - 124 7.966092 5 C d 2 170 7.966092 6 C d 2 - 12 5.035764 1 H py 35 5.035764 2 H py - + 96 19.130613 5 C s 142 19.130613 6 C s + 3 -9.296632 1 H s 26 -9.296632 2 H s + 49 -9.296632 3 H s 72 -9.296632 4 H s + 124 7.966091 5 C d 2 170 7.966091 6 C d 2 + 12 5.035763 1 H py 35 5.035763 2 H py + Vector 41 Occ=0.000000D+00 E= 3.766951D-01 Symmetry=b2g - MO Center= 8.8D-14, -1.3D-12, 7.8D-15, r^2= 8.6D+00 + MO Center= 7.7D-14, -1.3D-12, -9.4D-16, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.740159 1 H pz 36 -2.740159 2 H pz @@ -904,69 +903,69 @@ 123 2.294488 5 C d 1 169 2.294488 6 C d 1 118 0.326499 5 C d 1 164 0.326499 6 C d 1 22 0.235718 1 H d 1 45 0.235718 2 H d 1 - - Vector 42 Occ=0.000000D+00 E= 3.839296D-01 Symmetry=b1g - MO Center= -1.2D-13, -1.7D-12, 2.9D-15, r^2= 1.2D+01 + + Vector 42 Occ=0.000000D+00 E= 3.839297D-01 Symmetry=b1g + MO Center= -1.5D-11, -8.8D-13, 1.4D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 23.853236 1 H s 26 -23.853236 2 H s - 49 -23.853236 3 H s 72 23.853236 4 H s - 104 -19.731482 5 C px 150 19.731482 6 C px - 11 -6.390116 1 H px 34 -6.390116 2 H px - 57 6.390116 3 H px 80 6.390116 4 H px - + 3 23.853206 1 H s 26 -23.853206 2 H s + 49 -23.853206 3 H s 72 23.853206 4 H s + 104 -19.731466 5 C px 150 19.731466 6 C px + 11 -6.390105 1 H px 34 -6.390105 2 H px + 57 6.390105 3 H px 80 6.390105 4 H px + Vector 43 Occ=0.000000D+00 E= 3.897336D-01 Symmetry=b3g - MO Center= 1.7D-14, 1.4D-12, 1.6D-15, r^2= 9.8D+00 + MO Center= 1.7D-12, 1.1D-12, -2.2D-14, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 4.816671 5 C d -1 167 4.816671 6 C d -1 13 -2.856179 1 H pz 36 -2.856179 2 H pz 59 2.856179 3 H pz 82 2.856179 4 H pz - 106 -2.281818 5 C pz 152 2.281818 6 C pz + 106 -2.281819 5 C pz 152 2.281819 6 C pz 116 0.448419 5 C d -1 162 0.448419 6 C d -1 - - Vector 44 Occ=0.000000D+00 E= 4.233481D-01 Symmetry=b2u - MO Center= -1.0D-11, 1.2D-12, 1.7D-15, r^2= 9.3D+00 + + Vector 44 Occ=0.000000D+00 E= 4.233482D-01 Symmetry=b2u + MO Center= -4.7D-12, -2.3D-12, 1.2D-14, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 34.078786 5 C s 143 -34.078786 6 C s - 3 -6.907997 1 H s 26 -6.907997 2 H s - 49 6.907997 3 H s 72 6.907997 4 H s - 105 5.743017 5 C py 151 5.743017 6 C py - 108 -5.091861 5 C py 154 -5.091861 6 C py - - Vector 45 Occ=0.000000D+00 E= 4.532870D-01 Symmetry=b2u - MO Center= 5.5D-11, 8.8D-13, -9.8D-16, r^2= 1.1D+01 + 97 34.078787 5 C s 143 -34.078787 6 C s + 3 -6.907989 1 H s 26 -6.907989 2 H s + 49 6.907989 3 H s 72 6.907989 4 H s + 105 5.743004 5 C py 151 5.743004 6 C py + 108 -5.091862 5 C py 154 -5.091862 6 C py + + Vector 45 Occ=0.000000D+00 E= 4.532871D-01 Symmetry=b2u + MO Center= 5.7D-11, 5.4D-12, 9.6D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 36.643521 5 C s 143 -36.643521 6 C s - 3 -16.370047 1 H s 26 -16.370047 2 H s - 49 16.370047 3 H s 72 16.370047 4 H s - 124 13.340408 5 C d 2 170 -13.340408 6 C d 2 - 96 -12.826714 5 C s 142 12.826714 6 C s - - Vector 46 Occ=0.000000D+00 E= 4.768369D-01 Symmetry=b1u - MO Center= -2.1D-13, 5.2D-15, 2.2D-16, r^2= 5.5D+00 + 97 36.643543 5 C s 143 -36.643543 6 C s + 3 -16.370118 1 H s 26 -16.370118 2 H s + 49 16.370118 3 H s 72 16.370118 4 H s + 124 13.340458 5 C d 2 170 -13.340458 6 C d 2 + 96 -12.826860 5 C s 142 12.826860 6 C s + + Vector 46 Occ=0.000000D+00 E= 4.768370D-01 Symmetry=b1u + MO Center= -2.0D-13, 3.0D-13, -2.6D-15, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 2.900078 5 C pz 152 2.900078 6 C pz + 106 2.900077 5 C pz 152 2.900077 6 C pz 13 -1.280435 1 H pz 36 -1.280435 2 H pz 59 -1.280435 3 H pz 82 -1.280435 4 H pz 121 0.497582 5 C d -1 167 -0.497582 6 C d -1 10 -0.279014 1 H pz 33 -0.279014 2 H pz - - Vector 47 Occ=0.000000D+00 E= 4.872451D-01 Symmetry=b2u - MO Center= 1.7D-11, 1.9D-14, -6.3D-16, r^2= 9.0D+00 + + Vector 47 Occ=0.000000D+00 E= 4.872453D-01 Symmetry=b2u + MO Center= 2.8D-11, 8.5D-12, 2.4D-15, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 32.866360 5 C s 142 -32.866360 6 C s - 105 -26.258477 5 C py 151 -26.258477 6 C py - 97 15.481958 5 C s 143 -15.481958 6 C s - 3 13.560180 1 H s 26 13.560180 2 H s - 49 -13.560180 3 H s 72 -13.560180 4 H s - + 96 32.866305 5 C s 142 -32.866305 6 C s + 105 -26.258425 5 C py 151 -26.258425 6 C py + 97 15.482175 5 C s 143 -15.482175 6 C s + 3 13.560104 1 H s 26 13.560104 2 H s + 49 -13.560104 3 H s 72 -13.560104 4 H s + Vector 48 Occ=0.000000D+00 E= 5.049696D-01 Symmetry=au - MO Center= -5.4D-13, 9.9D-13, -7.2D-15, r^2= 8.2D+00 + MO Center= -2.2D-12, 1.0D-12, -5.8D-15, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 7.354152 5 C d 1 169 -7.354152 6 C d 1 @@ -974,159 +973,159 @@ 59 -4.789036 3 H pz 82 4.789036 4 H pz 118 0.249553 5 C d 1 164 -0.249553 6 C d 1 20 -0.236306 1 H d -1 43 0.236306 2 H d -1 - + Vector 49 Occ=0.000000D+00 E= 5.384322D-01 Symmetry=ag - MO Center= -4.9D-13, 6.5D-14, -1.5D-16, r^2= 7.7D+00 + MO Center= -8.4D-14, 3.9D-12, 1.7D-16, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 4.985762 5 C py 151 -4.985762 6 C py - 108 1.804443 5 C py 154 -1.804443 6 C py + 105 4.985763 5 C py 151 -4.985763 6 C py + 108 1.804444 5 C py 154 -1.804444 6 C py 12 -1.777148 1 H py 35 -1.777148 2 H py 58 1.777148 3 H py 81 1.777148 4 H py - 2 1.027759 1 H s 25 1.027759 2 H s - - Vector 50 Occ=0.000000D+00 E= 6.133378D-01 Symmetry=b1g - MO Center= 7.8D-12, 1.3D-12, 4.3D-15, r^2= 1.0D+01 + 2 1.027758 1 H s 25 1.027758 2 H s + + Vector 50 Occ=0.000000D+00 E= 6.133381D-01 Symmetry=b1g + MO Center= 5.0D-11, 2.9D-12, 4.3D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 96.286151 1 H s 26 -96.286151 2 H s - 49 -96.286151 3 H s 72 96.286151 4 H s - 120 -51.643635 5 C d -2 166 -51.643635 6 C d -2 - 11 -18.956202 1 H px 34 -18.956202 2 H px - 57 18.956202 3 H px 80 18.956202 4 H px - + 3 96.286382 1 H s 26 -96.286382 2 H s + 49 -96.286382 3 H s 72 96.286382 4 H s + 120 -51.643732 5 C d -2 166 -51.643732 6 C d -2 + 11 -18.956248 1 H px 34 -18.956248 2 H px + 57 18.956248 3 H px 80 18.956248 4 H px + Vector 51 Occ=0.000000D+00 E= 6.263700D-01 Symmetry=b3g - MO Center= 8.7D-13, 1.6D-13, -8.8D-16, r^2= 6.5D+00 + MO Center= 9.6D-13, 1.7D-13, 1.1D-15, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 8.228639 5 C pz 152 -8.228639 6 C pz - 121 -2.170218 5 C d -1 167 -2.170218 6 C d -1 + 121 -2.170217 5 C d -1 167 -2.170217 6 C d -1 109 1.206639 5 C pz 155 -1.206639 6 C pz 13 -0.970356 1 H pz 36 -0.970356 2 H pz 59 0.970356 3 H pz 82 0.970356 4 H pz - + Vector 52 Occ=0.000000D+00 E= 6.448119D-01 Symmetry=b1g - MO Center= 3.8D-13, 3.2D-12, 9.1D-16, r^2= 8.0D+00 + MO Center= -2.7D-11, 1.6D-12, 1.1D-15, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 76.652064 1 H s 26 -76.652064 2 H s - 49 -76.652064 3 H s 72 76.652064 4 H s - 120 -30.672130 5 C d -2 166 -30.672130 6 C d -2 - 104 -20.182171 5 C px 150 20.182171 6 C px - 11 -14.309091 1 H px 34 -14.309091 2 H px - + 3 76.651749 1 H s 26 -76.651749 2 H s + 49 -76.651749 3 H s 72 76.651749 4 H s + 120 -30.671960 5 C d -2 166 -30.671960 6 C d -2 + 104 -20.182172 5 C px 150 20.182172 6 C px + 11 -14.309029 1 H px 34 -14.309029 2 H px + Vector 53 Occ=0.000000D+00 E= 6.744531D-01 Symmetry=ag - MO Center= -2.8D-12, -2.4D-13, 8.3D-16, r^2= 6.3D+00 + MO Center= -6.5D-13, 7.2D-12, 3.9D-17, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 11.688661 5 C s 142 11.688661 6 C s - 124 7.676072 5 C d 2 170 7.676072 6 C d 2 - 105 4.602150 5 C py 151 -4.602150 6 C py - 3 -4.369527 1 H s 26 -4.369527 2 H s - 49 -4.369527 3 H s 72 -4.369527 4 H s - - Vector 54 Occ=0.000000D+00 E= 6.927753D-01 Symmetry=b3u - MO Center= -3.1D-13, 2.6D-12, 2.4D-15, r^2= 8.2D+00 + 96 11.688655 5 C s 142 11.688655 6 C s + 124 7.676071 5 C d 2 170 7.676071 6 C d 2 + 105 4.602148 5 C py 151 -4.602148 6 C py + 3 -4.369524 1 H s 26 -4.369524 2 H s + 49 -4.369524 3 H s 72 -4.369524 4 H s + + Vector 54 Occ=0.000000D+00 E= 6.927754D-01 Symmetry=b3u + MO Center= 1.6D-13, 4.7D-12, 3.2D-15, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 7.216448 1 H s 26 -7.216448 2 H s - 49 7.216448 3 H s 72 -7.216448 4 H s - 104 -4.993091 5 C px 150 -4.993091 6 C px - 12 -3.379223 1 H py 35 3.379223 2 H py - 58 3.379223 3 H py 81 -3.379223 4 H py - + 3 7.216424 1 H s 26 -7.216424 2 H s + 49 7.216424 3 H s 72 -7.216424 4 H s + 104 -4.993069 5 C px 150 -4.993069 6 C px + 12 -3.379224 1 H py 35 3.379224 2 H py + 58 3.379224 3 H py 81 -3.379224 4 H py + Vector 55 Occ=0.000000D+00 E= 7.181933D-01 Symmetry=b3u - MO Center= -3.3D-13, 2.0D-12, 4.8D-16, r^2= 7.1D+00 + MO Center= 1.0D-12, 3.3D-13, -2.4D-14, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 14.837785 1 H s 26 -14.837785 2 H s - 49 14.837785 3 H s 72 -14.837785 4 H s - 104 -12.954848 5 C px 150 -12.954848 6 C px - 120 -6.432308 5 C d -2 166 6.432308 6 C d -2 - 11 -2.438916 1 H px 34 -2.438916 2 H px - - Vector 56 Occ=0.000000D+00 E= 7.218793D-01 Symmetry=b2g - MO Center= 4.4D-14, 9.0D-16, -4.2D-15, r^2= 4.6D+00 + 3 14.837799 1 H s 26 -14.837799 2 H s + 49 14.837799 3 H s 72 -14.837799 4 H s + 104 -12.954857 5 C px 150 -12.954857 6 C px + 120 -6.432303 5 C d -2 166 6.432303 6 C d -2 + 11 -2.438918 1 H px 34 -2.438918 2 H px + + Vector 56 Occ=0.000000D+00 E= 7.218794D-01 Symmetry=b2g + MO Center= 3.6D-14, 5.7D-15, 2.2D-14, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.870987 5 C d 1 164 0.870987 6 C d 1 + 118 0.870986 5 C d 1 164 0.870986 6 C d 1 22 0.466604 1 H d 1 45 0.466604 2 H d 1 68 0.466604 3 H d 1 91 0.466604 4 H d 1 123 -0.447791 5 C d 1 169 -0.447791 6 C d 1 20 -0.204264 1 H d -1 43 0.204264 2 H d -1 - - Vector 57 Occ=0.000000D+00 E= 7.559091D-01 Symmetry=b2u - MO Center= 1.8D-12, 9.6D-12, -4.7D-16, r^2= 7.3D+00 + + Vector 57 Occ=0.000000D+00 E= 7.559092D-01 Symmetry=b2u + MO Center= 5.4D-12, 7.5D-12, -2.1D-15, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 16.202202 5 C s 142 -16.202202 6 C s - 105 13.300696 5 C py 151 13.300696 6 C py - 3 -12.359302 1 H s 26 -12.359302 2 H s - 49 12.359302 3 H s 72 12.359302 4 H s - 11 4.014293 1 H px 34 -4.014293 2 H px - - Vector 58 Occ=0.000000D+00 E= 7.793968D-01 Symmetry=b1u - MO Center= 4.7D-15, -1.1D-13, -1.1D-15, r^2= 4.8D+00 + 96 16.202263 5 C s 142 -16.202263 6 C s + 105 13.300659 5 C py 151 13.300659 6 C py + 3 -12.359287 1 H s 26 -12.359287 2 H s + 49 12.359287 3 H s 72 12.359287 4 H s + 11 4.014298 1 H px 34 -4.014298 2 H px + + Vector 58 Occ=0.000000D+00 E= 7.793969D-01 Symmetry=b1u + MO Center= 1.1D-14, -1.9D-13, -1.9D-15, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 -0.637735 5 C pz 152 -0.637735 6 C pz - 13 0.631573 1 H pz 36 0.631573 2 H pz - 59 0.631573 3 H pz 82 0.631573 4 H pz + 13 0.631574 1 H pz 36 0.631574 2 H pz + 59 0.631574 3 H pz 82 0.631574 4 H pz 116 -0.597054 5 C d -1 162 0.597054 6 C d -1 121 0.543336 5 C d -1 167 -0.543336 6 C d -1 - + Vector 59 Occ=0.000000D+00 E= 7.865207D-01 Symmetry=b2u - MO Center= -8.1D-11, -7.4D-11, -2.4D-15, r^2= 7.2D+00 + MO Center= -8.2D-11, -5.9D-11, 2.4D-15, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 22.796891 5 C s 142 -22.796891 6 C s - 105 -21.665107 5 C py 151 -21.665107 6 C py - 97 -14.930485 5 C s 143 14.930485 6 C s - 3 12.452971 1 H s 26 12.452971 2 H s - 49 -12.452971 3 H s 72 -12.452971 4 H s - + 96 22.796852 5 C s 142 -22.796852 6 C s + 105 -21.665126 5 C py 151 -21.665126 6 C py + 97 -14.930488 5 C s 143 14.930488 6 C s + 3 12.452993 1 H s 26 12.452993 2 H s + 49 -12.452993 3 H s 72 -12.452993 4 H s + Vector 60 Occ=0.000000D+00 E= 7.876274D-01 Symmetry=au - MO Center= 1.3D-14, 3.3D-13, 1.2D-15, r^2= 6.6D+00 + MO Center= 4.4D-14, 3.2D-13, 4.0D-15, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 4.807968 5 C d 1 169 -4.807968 6 C d 1 + 123 4.807967 5 C d 1 169 -4.807967 6 C d 1 13 1.677225 1 H pz 36 -1.677225 2 H pz 59 -1.677225 3 H pz 82 1.677225 4 H pz 133 1.351189 5 C f -2 179 1.351189 6 C f -2 22 -0.918850 1 H d 1 45 -0.918850 2 H d 1 - + Vector 61 Occ=0.000000D+00 E= 7.915853D-01 Symmetry=ag - MO Center= 1.5D-12, 5.9D-11, 1.4D-15, r^2= 7.8D+00 + MO Center= -6.5D-12, 5.1D-11, 7.4D-15, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 25.682228 5 C s 142 25.682228 6 C s - 3 -10.755706 1 H s 26 -10.755706 2 H s - 49 -10.755706 3 H s 72 -10.755706 4 H s - 105 6.343647 5 C py 151 -6.343647 6 C py - 2 -3.719985 1 H s 25 -3.719985 2 H s - + 96 25.682254 5 C s 142 25.682254 6 C s + 3 -10.755720 1 H s 26 -10.755720 2 H s + 49 -10.755720 3 H s 72 -10.755720 4 H s + 105 6.343653 5 C py 151 -6.343653 6 C py + 2 -3.719989 1 H s 25 -3.719989 2 H s + Vector 62 Occ=0.000000D+00 E= 8.081660D-01 Symmetry=b3u - MO Center= 6.2D-11, -6.5D-12, 6.4D-16, r^2= 5.7D+00 + MO Center= 2.7D-13, -1.9D-13, 4.2D-16, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 6.797906 1 H s 26 -6.797906 2 H s - 49 6.797906 3 H s 72 -6.797906 4 H s - 104 -4.167942 5 C px 150 -4.167942 6 C px - 11 -2.930146 1 H px 34 -2.930146 2 H px - 57 -2.930146 3 H px 80 -2.930146 4 H px - + 3 6.797902 1 H s 26 -6.797902 2 H s + 49 6.797902 3 H s 72 -6.797902 4 H s + 104 -4.167939 5 C px 150 -4.167939 6 C px + 11 -2.930145 1 H px 34 -2.930145 2 H px + 57 -2.930145 3 H px 80 -2.930145 4 H px + Vector 63 Occ=0.000000D+00 E= 8.099782D-01 Symmetry=ag - MO Center= -6.2D-11, 5.0D-12, -5.4D-16, r^2= 6.6D+00 + MO Center= -2.2D-13, -1.2D-11, -5.1D-15, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 17.157299 5 C s 142 17.157299 6 C s - 3 -8.923722 1 H s 26 -8.923722 2 H s - 49 -8.923722 3 H s 72 -8.923722 4 H s - 97 5.045538 5 C s 143 5.045538 6 C s - 105 3.892022 5 C py 151 -3.892022 6 C py - + 96 17.157266 5 C s 142 17.157266 6 C s + 3 -8.923709 1 H s 26 -8.923709 2 H s + 49 -8.923709 3 H s 72 -8.923709 4 H s + 97 5.045535 5 C s 143 5.045535 6 C s + 105 3.892013 5 C py 151 -3.892013 6 C py + Vector 64 Occ=0.000000D+00 E= 8.293102D-01 Symmetry=b1u - MO Center= 1.0D-13, -9.1D-13, -2.8D-16, r^2= 5.2D+00 + MO Center= 1.8D-14, -5.0D-14, -5.3D-16, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 2.724131 5 C pz 152 2.724131 6 C pz @@ -1134,19 +1133,19 @@ 13 -1.442482 1 H pz 36 -1.442482 2 H pz 59 -1.442482 3 H pz 82 -1.442482 4 H pz 22 -0.656638 1 H d 1 45 0.656638 2 H d 1 - + Vector 65 Occ=0.000000D+00 E= 8.309116D-01 Symmetry=b1g - MO Center= 4.9D-11, 6.9D-12, 1.3D-14, r^2= 7.3D+00 + MO Center= 3.2D-11, -1.5D-12, 1.4D-14, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 87.571392 1 H s 26 -87.571392 2 H s - 49 -87.571392 3 H s 72 87.571392 4 H s - 120 -31.963354 5 C d -2 166 -31.963354 6 C d -2 - 104 -30.138436 5 C px 150 30.138436 6 C px - 11 -16.029711 1 H px 34 -16.029711 2 H px - - Vector 66 Occ=0.000000D+00 E= 8.404698D-01 Symmetry=b3g - MO Center= -1.5D-13, 3.5D-13, 2.0D-15, r^2= 6.5D+00 + 3 87.571396 1 H s 26 -87.571396 2 H s + 49 -87.571396 3 H s 72 87.571396 4 H s + 120 -31.963356 5 C d -2 166 -31.963356 6 C d -2 + 104 -30.138433 5 C px 150 30.138433 6 C px + 11 -16.029712 1 H px 34 -16.029712 2 H px + + Vector 66 Occ=0.000000D+00 E= 8.404699D-01 Symmetry=b3g + MO Center= -1.8D-13, 1.6D-13, 1.4D-15, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 2.873236 5 C pz 152 -2.873236 6 C pz @@ -1154,9 +1153,9 @@ 116 1.037114 5 C d -1 162 1.037114 6 C d -1 13 -1.002169 1 H pz 36 -1.002169 2 H pz 59 1.002169 3 H pz 82 1.002169 4 H pz - - Vector 67 Occ=0.000000D+00 E= 8.750229D-01 Symmetry=b2g - MO Center= -5.0D-14, -5.3D-13, 9.8D-15, r^2= 5.6D+00 + + Vector 67 Occ=0.000000D+00 E= 8.750228D-01 Symmetry=b2g + MO Center= 4.0D-14, -5.6D-13, -3.5D-16, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.251335 1 H pz 36 -2.251335 2 H pz @@ -1164,89 +1163,89 @@ 123 1.996209 5 C d 1 169 1.996209 6 C d 1 20 -0.714123 1 H d -1 43 0.714123 2 H d -1 66 0.714123 3 H d -1 89 -0.714123 4 H d -1 - - Vector 68 Occ=0.000000D+00 E= 8.768529D-01 Symmetry=b2u - MO Center= -2.4D-13, -9.5D-13, -2.3D-16, r^2= 6.8D+00 + + Vector 68 Occ=0.000000D+00 E= 8.768530D-01 Symmetry=b2u + MO Center= 2.1D-14, 6.1D-12, -6.1D-16, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 32.949888 5 C s 142 -32.949888 6 C s - 97 30.004516 5 C s 143 -30.004516 6 C s - 3 -11.097862 1 H s 26 -11.097862 2 H s - 49 11.097862 3 H s 72 11.097862 4 H s - 108 -6.298863 5 C py 154 -6.298863 6 C py - + 96 32.949868 5 C s 142 -32.949868 6 C s + 97 30.004520 5 C s 143 -30.004520 6 C s + 3 -11.097851 1 H s 26 -11.097851 2 H s + 49 11.097851 3 H s 72 11.097851 4 H s + 108 -6.298868 5 C py 154 -6.298868 6 C py + Vector 69 Occ=0.000000D+00 E= 8.862319D-01 Symmetry=b3u - MO Center= -3.4D-14, -4.6D-13, -8.5D-15, r^2= 6.4D+00 + MO Center= 5.0D-12, 1.2D-13, -1.1D-15, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 9.450678 1 H s 26 -9.450678 2 H s - 49 9.450678 3 H s 72 -9.450678 4 H s - 104 -6.184871 5 C px 150 -6.184871 6 C px - 120 -3.164409 5 C d -2 166 3.164409 6 C d -2 + 3 9.450676 1 H s 26 -9.450676 2 H s + 49 9.450676 3 H s 72 -9.450676 4 H s + 104 -6.184869 5 C px 150 -6.184869 6 C px + 120 -3.164408 5 C d -2 166 3.164408 6 C d -2 11 -2.842368 1 H px 34 -2.842368 2 H px - + Vector 70 Occ=0.000000D+00 E= 8.930242D-01 Symmetry=ag - MO Center= -3.4D-14, 2.6D-13, 7.2D-16, r^2= 4.4D+00 + MO Center= -3.6D-13, 7.9D-13, 2.7D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 5.302873 5 C s 142 5.302873 6 C s - 3 -3.067526 1 H s 26 -3.067526 2 H s - 49 -3.067526 3 H s 72 -3.067526 4 H s + 96 5.302870 5 C s 142 5.302870 6 C s + 3 -3.067525 1 H s 26 -3.067525 2 H s + 49 -3.067525 3 H s 72 -3.067525 4 H s 97 2.292625 5 C s 143 2.292625 6 C s 124 1.782211 5 C d 2 170 1.782211 6 C d 2 - + Vector 71 Occ=0.000000D+00 E= 9.542365D-01 Symmetry=b1g - MO Center= 2.3D-11, -8.8D-13, -1.1D-14, r^2= 6.9D+00 + MO Center= 2.0D-11, 3.9D-12, -1.2D-14, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 72.378523 1 H s 26 -72.378523 2 H s - 49 -72.378523 3 H s 72 72.378523 4 H s - 120 -43.120770 5 C d -2 166 -43.120770 6 C d -2 - 11 -11.728398 1 H px 34 -11.728398 2 H px - 57 11.728398 3 H px 80 11.728398 4 H px - + 3 72.378559 1 H s 26 -72.378559 2 H s + 49 -72.378559 3 H s 72 72.378559 4 H s + 120 -43.120787 5 C d -2 166 -43.120787 6 C d -2 + 11 -11.728404 1 H px 34 -11.728404 2 H px + 57 11.728404 3 H px 80 11.728404 4 H px + Vector 72 Occ=0.000000D+00 E= 9.546307D-01 Symmetry=b3u - MO Center= 1.4D-13, -1.0D-12, -1.5D-15, r^2= 6.5D+00 + MO Center= 1.1D-13, -1.7D-12, 4.4D-16, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 -1.178262 5 C px 150 -1.178262 6 C px - 101 1.166947 5 C px 147 1.166947 6 C px + 104 -1.178257 5 C px 150 -1.178257 6 C px + 101 1.166948 5 C px 147 1.166948 6 C px 138 -1.101687 5 C f 3 184 -1.101687 6 C f 3 - 120 1.068939 5 C d -2 166 -1.068939 6 C d -2 + 120 1.068940 5 C d -2 166 -1.068940 6 C d -2 19 -1.010245 1 H d -2 42 -1.010245 2 H d -2 - + Vector 73 Occ=0.000000D+00 E= 9.613116D-01 Symmetry=b2g - MO Center= 1.7D-14, 4.1D-14, -8.5D-18, r^2= 5.2D+00 + MO Center= 2.8D-14, 5.9D-14, -7.5D-16, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.942200 1 H d 1 45 0.942200 2 H d 1 68 0.942200 3 H d 1 91 0.942200 4 H d 1 - 13 0.576659 1 H pz 36 -0.576659 2 H pz - 59 0.576659 3 H pz 82 -0.576659 4 H pz - 10 0.428725 1 H pz 33 -0.428725 2 H pz - + 13 0.576658 1 H pz 36 -0.576658 2 H pz + 59 0.576658 3 H pz 82 -0.576658 4 H pz + 10 0.428724 1 H pz 33 -0.428724 2 H pz + Vector 74 Occ=0.000000D+00 E= 9.626514D-01 Symmetry=b3g - MO Center= 7.1D-14, 4.2D-13, -7.2D-16, r^2= 6.0D+00 + MO Center= 8.0D-14, -1.9D-13, -1.2D-16, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 3.967334 5 C d -1 167 3.967334 6 C d -1 - 106 -2.448392 5 C pz 152 2.448392 6 C pz + 106 -2.448393 5 C pz 152 2.448393 6 C pz 13 -2.341926 1 H pz 36 -2.341926 2 H pz 59 2.341926 3 H pz 82 2.341926 4 H pz 116 1.200938 5 C d -1 162 1.200938 6 C d -1 - - Vector 75 Occ=0.000000D+00 E= 9.807344D-01 Symmetry=b2u - MO Center= -3.4D-13, -2.3D-13, 6.4D-16, r^2= 7.0D+00 + + Vector 75 Occ=0.000000D+00 E= 9.807345D-01 Symmetry=b2u + MO Center= 8.2D-13, 4.4D-12, -1.5D-15, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 40.461187 5 C s 142 -40.461187 6 C s - 97 22.237142 5 C s 143 -22.237142 6 C s - 105 -13.977846 5 C py 151 -13.977846 6 C py - 108 -4.261602 5 C py 154 -4.261602 6 C py - 2 -3.673407 1 H s 25 -3.673407 2 H s - + 96 40.461202 5 C s 142 -40.461202 6 C s + 97 22.237170 5 C s 143 -22.237170 6 C s + 105 -13.977848 5 C py 151 -13.977848 6 C py + 108 -4.261610 5 C py 154 -4.261610 6 C py + 2 -3.673410 1 H s 25 -3.673410 2 H s + Vector 76 Occ=0.000000D+00 E= 9.962738D-01 Symmetry=au - MO Center= 5.7D-13, 1.9D-13, -2.0D-15, r^2= 5.8D+00 + MO Center= 5.0D-13, 1.8D-13, -8.1D-16, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 2.319801 5 C d 1 169 -2.319801 6 C d 1 @@ -1254,49 +1253,49 @@ 59 -1.518737 3 H pz 82 1.518737 4 H pz 20 -0.864994 1 H d -1 43 0.864994 2 H d -1 66 -0.864994 3 H d -1 89 0.864994 4 H d -1 - + Vector 77 Occ=0.000000D+00 E= 1.005420D+00 Symmetry=b2u - MO Center= 1.8D-12, -2.4D-13, 9.4D-16, r^2= 6.2D+00 + MO Center= -8.1D-13, 6.6D-12, 5.6D-17, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -14.438379 5 C py 151 -14.438379 6 C py - 96 13.980455 5 C s 142 -13.980455 6 C s - 3 9.874280 1 H s 26 9.874280 2 H s - 49 -9.874280 3 H s 72 -9.874280 4 H s - 124 -8.227327 5 C d 2 170 8.227327 6 C d 2 - + 105 -14.438388 5 C py 151 -14.438388 6 C py + 96 13.980475 5 C s 142 -13.980475 6 C s + 3 9.874282 1 H s 26 9.874282 2 H s + 49 -9.874282 3 H s 72 -9.874282 4 H s + 124 -8.227329 5 C d 2 170 8.227329 6 C d 2 + Vector 78 Occ=0.000000D+00 E= 1.012841D+00 Symmetry=b1u - MO Center= -2.3D-14, 4.7D-14, -9.3D-15, r^2= 5.5D+00 + MO Center= -3.2D-14, 3.8D-14, -7.0D-15, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 1.147021 5 C pz 152 1.147021 6 C pz + 106 1.147020 5 C pz 152 1.147020 6 C pz 20 0.888062 1 H d -1 43 0.888062 2 H d -1 66 -0.888062 3 H d -1 89 -0.888062 4 H d -1 - 103 0.823430 5 C pz 149 0.823430 6 C pz + 103 0.823431 5 C pz 149 0.823431 6 C pz 13 -0.663923 1 H pz 36 -0.663923 2 H pz - + Vector 79 Occ=0.000000D+00 E= 1.021600D+00 Symmetry=ag - MO Center= -1.9D-12, -3.7D-12, 9.1D-15, r^2= 6.6D+00 + MO Center= 3.7D-13, -5.5D-12, 6.6D-15, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 13.712464 5 C s 142 13.712464 6 C s + 96 13.712463 5 C s 142 13.712463 6 C s 3 -5.624192 1 H s 26 -5.624192 2 H s 49 -5.624192 3 H s 72 -5.624192 4 H s 124 3.924232 5 C d 2 170 3.924232 6 C d 2 12 3.225287 1 H py 35 3.225287 2 H py - + Vector 80 Occ=0.000000D+00 E= 1.036269D+00 Symmetry=b1g - MO Center= 2.0D-12, 8.1D-13, 1.5D-15, r^2= 8.1D+00 + MO Center= 3.8D-12, -1.0D-13, 4.1D-16, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 16.936506 5 C px 150 -16.936506 6 C px - 120 -6.632561 5 C d -2 166 -6.632561 6 C d -2 - 107 5.420764 5 C px 153 -5.420764 6 C px - 4 -2.833727 1 H s 27 2.833727 2 H s - 50 2.833727 3 H s 73 -2.833727 4 H s - + 104 16.936523 5 C px 150 -16.936523 6 C px + 120 -6.632609 5 C d -2 166 -6.632609 6 C d -2 + 107 5.420780 5 C px 153 -5.420780 6 C px + 4 -2.833739 1 H s 27 2.833739 2 H s + 50 2.833739 3 H s 73 -2.833739 4 H s + Vector 81 Occ=0.000000D+00 E= 1.107246D+00 Symmetry=au - MO Center= -9.8D-13, 1.6D-13, -6.4D-15, r^2= 5.2D+00 + MO Center= -9.0D-13, 1.3D-13, -4.6D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 3.746513 5 C d 1 169 -3.746513 6 C d 1 @@ -1304,189 +1303,189 @@ 59 -2.801727 3 H pz 82 2.801727 4 H pz 22 0.833143 1 H d 1 45 0.833143 2 H d 1 68 -0.833143 3 H d 1 91 -0.833143 4 H d 1 - + Vector 82 Occ=0.000000D+00 E= 1.151976D+00 Symmetry=ag - MO Center= 5.8D-14, 3.1D-13, -1.6D-16, r^2= 5.5D+00 + MO Center= 4.0D-14, 5.2D-12, -1.5D-16, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 8.515620 5 C s 142 8.515620 6 C s - 105 6.629881 5 C py 151 -6.629881 6 C py - 3 -4.277568 1 H s 26 -4.277568 2 H s - 49 -4.277568 3 H s 72 -4.277568 4 H s - 97 2.040235 5 C s 143 2.040235 6 C s - + 96 8.515628 5 C s 142 8.515628 6 C s + 105 6.629883 5 C py 151 -6.629883 6 C py + 3 -4.277571 1 H s 26 -4.277571 2 H s + 49 -4.277571 3 H s 72 -4.277571 4 H s + 97 2.040236 5 C s 143 2.040236 6 C s + Vector 83 Occ=0.000000D+00 E= 1.173532D+00 Symmetry=b2u - MO Center= -4.5D-11, 3.9D-12, 1.9D-15, r^2= 6.2D+00 + MO Center= -4.5D-11, -1.6D-12, 3.0D-16, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 28.320398 5 C s 142 -28.320398 6 C s + 96 28.320394 5 C s 142 -28.320394 6 C s 105 -23.265868 5 C py 151 -23.265868 6 C py - 97 -15.067902 5 C s 143 15.067902 6 C s - 3 14.054251 1 H s 26 14.054251 2 H s - 49 -14.054251 3 H s 72 -14.054251 4 H s - + 97 -15.067916 5 C s 143 15.067916 6 C s + 3 14.054253 1 H s 26 14.054253 2 H s + 49 -14.054253 3 H s 72 -14.054253 4 H s + Vector 84 Occ=0.000000D+00 E= 1.219534D+00 Symmetry=b1g - MO Center= 5.1D-11, -1.3D-12, 5.5D-15, r^2= 6.1D+00 + MO Center= 4.7D-11, 2.6D-12, 3.0D-15, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 63.365790 1 H s 26 -63.365790 2 H s - 49 -63.365790 3 H s 72 63.365790 4 H s + 3 63.365796 1 H s 26 -63.365796 2 H s + 49 -63.365796 3 H s 72 63.365796 4 H s 120 -26.675021 5 C d -2 166 -26.675021 6 C d -2 - 104 -17.399637 5 C px 150 17.399637 6 C px - 11 -11.673442 1 H px 34 -11.673442 2 H px - + 104 -17.399643 5 C px 150 17.399643 6 C px + 11 -11.673443 1 H px 34 -11.673443 2 H px + Vector 85 Occ=0.000000D+00 E= 1.236757D+00 Symmetry=b1u - MO Center= 2.8D-14, -1.2D-13, 1.1D-16, r^2= 3.8D+00 + MO Center= 2.7D-14, -1.3D-13, 1.2D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 0.787205 5 C d -1 167 -0.787205 6 C d -1 135 0.769103 5 C f 0 181 0.769103 6 C f 0 22 -0.623858 1 H d 1 45 0.623858 2 H d 1 68 -0.623858 3 H d 1 91 0.623858 4 H d 1 - 106 0.525769 5 C pz 152 0.525769 6 C pz - + 106 0.525770 5 C pz 152 0.525770 6 C pz + Vector 86 Occ=0.000000D+00 E= 1.297398D+00 Symmetry=b3g - MO Center= -2.2D-14, -2.1D-14, 1.2D-16, r^2= 4.9D+00 + MO Center= -3.2D-14, -2.7D-14, 6.3D-16, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 137 1.483835 5 C f 2 183 -1.483835 6 C f 2 + 137 1.483834 5 C f 2 183 -1.483834 6 C f 2 116 1.208720 5 C d -1 162 1.208720 6 C d -1 20 1.168072 1 H d -1 43 1.168072 2 H d -1 66 1.168072 3 H d -1 89 1.168072 4 H d -1 106 1.161731 5 C pz 152 -1.161731 6 C pz - + Vector 87 Occ=0.000000D+00 E= 1.303847D+00 Symmetry=ag - MO Center= 3.6D-13, 6.6D-13, -8.0D-17, r^2= 4.3D+00 + MO Center= 3.1D-13, 2.1D-12, 6.8D-17, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 6.310082 5 C s 142 6.310082 6 C s - 2 -2.058178 1 H s 25 -2.058178 2 H s - 48 -2.058178 3 H s 71 -2.058178 4 H s - 3 -1.834066 1 H s 26 -1.834066 2 H s - 49 -1.834066 3 H s 72 -1.834066 4 H s - + 96 6.310080 5 C s 142 6.310080 6 C s + 2 -2.058177 1 H s 25 -2.058177 2 H s + 48 -2.058177 3 H s 71 -2.058177 4 H s + 3 -1.834065 1 H s 26 -1.834065 2 H s + 49 -1.834065 3 H s 72 -1.834065 4 H s + Vector 88 Occ=0.000000D+00 E= 1.334906D+00 Symmetry=b3u - MO Center= 5.5D-14, 1.4D-12, -3.7D-16, r^2= 4.7D+00 + MO Center= 4.5D-13, -1.3D-13, -3.1D-16, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 120 2.951621 5 C d -2 166 -2.951621 6 C d -2 - 104 2.710338 5 C px 150 2.710338 6 C px - 3 -2.043915 1 H s 26 2.043915 2 H s - 49 -2.043915 3 H s 72 2.043915 4 H s - 136 -1.010787 5 C f 1 182 -1.010787 6 C f 1 - - Vector 89 Occ=0.000000D+00 E= 1.397195D+00 Symmetry=b3g - MO Center= 3.1D-13, 6.4D-13, 1.1D-16, r^2= 4.3D+00 + 120 2.951620 5 C d -2 166 -2.951620 6 C d -2 + 104 2.710331 5 C px 150 2.710331 6 C px + 3 -2.043909 1 H s 26 2.043909 2 H s + 49 -2.043909 3 H s 72 2.043909 4 H s + 136 -1.010788 5 C f 1 182 -1.010788 6 C f 1 + + Vector 89 Occ=0.000000D+00 E= 1.397196D+00 Symmetry=b3g + MO Center= 2.9D-13, 6.6D-13, 3.2D-15, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 7.073965 5 C pz 152 -7.073965 6 C pz - 103 1.757464 5 C pz 149 -1.757464 6 C pz + 103 1.757465 5 C pz 149 -1.757465 6 C pz 116 -1.355295 5 C d -1 162 -1.355295 6 C d -1 121 -1.347775 5 C d -1 167 -1.347775 6 C d -1 137 -1.232825 5 C f 2 183 1.232825 6 C f 2 - + Vector 90 Occ=0.000000D+00 E= 1.406964D+00 Symmetry=b2u - MO Center= -1.0D-11, -3.3D-13, -1.6D-15, r^2= 5.4D+00 + MO Center= 6.4D-13, -2.1D-12, -4.2D-15, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 27.988286 5 C py 151 27.988286 6 C py - 96 -17.107806 5 C s 142 17.107806 6 C s - 3 -13.664031 1 H s 26 -13.664031 2 H s - 49 13.664031 3 H s 72 13.664031 4 H s - 124 5.473841 5 C d 2 170 -5.473841 6 C d 2 - + 96 -17.107791 5 C s 142 17.107791 6 C s + 3 -13.664034 1 H s 26 -13.664034 2 H s + 49 13.664034 3 H s 72 13.664034 4 H s + 124 5.473840 5 C d 2 170 -5.473840 6 C d 2 + Vector 91 Occ=0.000000D+00 E= 1.408262D+00 Symmetry=b1g - MO Center= -7.2D-12, -6.0D-13, 4.6D-17, r^2= 5.5D+00 + MO Center= -5.6D-12, 5.1D-14, 3.6D-17, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 24.025348 1 H s 26 -24.025348 2 H s - 49 -24.025348 3 H s 72 24.025348 4 H s - 104 -12.577820 5 C px 150 12.577820 6 C px - 120 -7.690652 5 C d -2 166 -7.690652 6 C d -2 - 115 3.592451 5 C d -2 161 3.592451 6 C d -2 - - Vector 92 Occ=0.000000D+00 E= 1.427379D+00 Symmetry=b2g - MO Center= 4.0D-14, -4.6D-14, -3.9D-16, r^2= 4.2D+00 + 3 24.025351 1 H s 26 -24.025351 2 H s + 49 -24.025351 3 H s 72 24.025351 4 H s + 104 -12.577827 5 C px 150 12.577827 6 C px + 120 -7.690649 5 C d -2 166 -7.690649 6 C d -2 + 115 3.592450 5 C d -2 161 3.592450 6 C d -2 + + Vector 92 Occ=0.000000D+00 E= 1.427378D+00 Symmetry=b2g + MO Center= 4.0D-14, -3.0D-14, -1.5D-15, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.181129 1 H pz 36 -1.181129 2 H pz - 59 1.181129 3 H pz 82 -1.181129 4 H pz - 123 0.896549 5 C d 1 169 0.896549 6 C d 1 + 13 1.181130 1 H pz 36 -1.181130 2 H pz + 59 1.181130 3 H pz 82 -1.181130 4 H pz + 123 0.896550 5 C d 1 169 0.896550 6 C d 1 20 -0.876496 1 H d -1 43 0.876496 2 H d -1 66 0.876496 3 H d -1 89 -0.876496 4 H d -1 - + Vector 93 Occ=0.000000D+00 E= 1.484936D+00 Symmetry=b1u - MO Center= -1.4D-13, -7.3D-13, -9.3D-17, r^2= 4.2D+00 + MO Center= -2.9D-14, -8.3D-13, -1.1D-15, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 3.223253 5 C pz 152 3.223253 6 C pz - 10 -1.292937 1 H pz 33 -1.292937 2 H pz - 56 -1.292937 3 H pz 79 -1.292937 4 H pz + 10 -1.292936 1 H pz 33 -1.292936 2 H pz + 56 -1.292936 3 H pz 79 -1.292936 4 H pz 13 -1.278857 1 H pz 36 -1.278857 2 H pz 59 -1.278857 3 H pz 82 -1.278857 4 H pz - + Vector 94 Occ=0.000000D+00 E= 1.505755D+00 Symmetry=b3u - MO Center= 3.5D-13, 4.8D-13, 1.1D-15, r^2= 4.3D+00 + MO Center= 7.0D-12, 2.3D-12, 1.6D-15, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 17.558725 1 H s 26 -17.558725 2 H s - 49 17.558725 3 H s 72 -17.558725 4 H s - 104 -16.663765 5 C px 150 -16.663765 6 C px - 2 6.515987 1 H s 25 -6.515987 2 H s - 48 6.515987 3 H s 71 -6.515987 4 H s - + 3 17.558735 1 H s 26 -17.558735 2 H s + 49 17.558735 3 H s 72 -17.558735 4 H s + 104 -16.663772 5 C px 150 -16.663772 6 C px + 2 6.515990 1 H s 25 -6.515990 2 H s + 48 6.515990 3 H s 71 -6.515990 4 H s + Vector 95 Occ=0.000000D+00 E= 1.545224D+00 Symmetry=ag - MO Center= -1.4D-13, -1.7D-13, 1.7D-16, r^2= 4.5D+00 + MO Center= -8.0D-12, -1.8D-12, 5.5D-16, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 16.476427 5 C s 142 16.476427 6 C s - 105 8.202942 5 C py 151 -8.202942 6 C py - 3 -5.796981 1 H s 26 -5.796981 2 H s - 49 -5.796981 3 H s 72 -5.796981 4 H s - 124 5.268524 5 C d 2 170 5.268524 6 C d 2 - + 96 16.476449 5 C s 142 16.476449 6 C s + 105 8.202946 5 C py 151 -8.202946 6 C py + 3 -5.796989 1 H s 26 -5.796989 2 H s + 49 -5.796989 3 H s 72 -5.796989 4 H s + 124 5.268525 5 C d 2 170 5.268525 6 C d 2 + Vector 96 Occ=0.000000D+00 E= 1.579696D+00 Symmetry=b3u - MO Center= 1.7D-12, -1.1D-11, -2.3D-16, r^2= 4.8D+00 + MO Center= -1.5D-13, 3.3D-14, -6.4D-17, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 120 3.104214 5 C d -2 166 -3.104214 6 C d -2 - 12 -2.175758 1 H py 35 2.175758 2 H py - 58 2.175758 3 H py 81 -2.175758 4 H py - 101 -1.445742 5 C px 147 -1.445742 6 C px + 120 3.104215 5 C d -2 166 -3.104215 6 C d -2 + 12 -2.175757 1 H py 35 2.175757 2 H py + 58 2.175757 3 H py 81 -2.175757 4 H py + 101 -1.445741 5 C px 147 -1.445741 6 C px 9 -1.037369 1 H py 32 1.037369 2 H py - + Vector 97 Occ=0.000000D+00 E= 1.595339D+00 Symmetry=b1g - MO Center= -7.4D-12, 1.3D-11, 7.9D-16, r^2= 4.5D+00 + MO Center= -5.7D-13, -2.0D-12, 5.9D-16, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 18.785510 5 C px 150 -18.785510 6 C px - 3 -12.047542 1 H s 26 12.047542 2 H s - 49 12.047542 3 H s 72 -12.047542 4 H s - 2 -4.433911 1 H s 25 4.433911 2 H s - 48 4.433911 3 H s 71 -4.433911 4 H s - + 104 18.785507 5 C px 150 -18.785507 6 C px + 3 -12.047539 1 H s 26 12.047539 2 H s + 49 12.047539 3 H s 72 -12.047539 4 H s + 2 -4.433912 1 H s 25 4.433912 2 H s + 48 4.433912 3 H s 71 -4.433912 4 H s + Vector 98 Occ=0.000000D+00 E= 1.601870D+00 Symmetry=b1u - MO Center= -2.6D-14, 2.7D-13, -2.9D-15, r^2= 3.3D+00 + MO Center= -2.8D-14, 3.8D-13, -1.8D-15, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 137 1.969155 5 C f 2 183 1.969155 6 C f 2 103 1.224151 5 C pz 149 1.224151 6 C pz 20 0.801587 1 H d -1 43 0.801587 2 H d -1 66 -0.801587 3 H d -1 89 -0.801587 4 H d -1 - 10 -0.691729 1 H pz 33 -0.691729 2 H pz - + 10 -0.691730 1 H pz 33 -0.691730 2 H pz + Vector 99 Occ=0.000000D+00 E= 1.610774D+00 Symmetry=b2u - MO Center= 9.3D-12, 8.6D-12, -1.3D-14, r^2= 5.1D+00 + MO Center= -7.3D-12, -1.2D-11, -1.7D-14, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 31.497280 5 C s 142 -31.497280 6 C s - 3 -13.765458 1 H s 26 -13.765458 2 H s - 49 13.765458 3 H s 72 13.765458 4 H s - 97 13.302948 5 C s 143 -13.302948 6 C s - 105 8.967097 5 C py 151 8.967097 6 C py - + 96 31.497283 5 C s 142 -31.497283 6 C s + 3 -13.765455 1 H s 26 -13.765455 2 H s + 49 13.765455 3 H s 72 13.765455 4 H s + 97 13.302946 5 C s 143 -13.302946 6 C s + 105 8.967091 5 C py 151 8.967091 6 C py + Vector 100 Occ=0.000000D+00 E= 1.643497D+00 Symmetry=b3g - MO Center= -6.9D-14, -4.9D-14, 1.1D-14, r^2= 4.1D+00 + MO Center= -1.2D-13, -5.9D-14, 1.7D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 5.315641 5 C pz 152 -5.315641 6 C pz @@ -1494,69 +1493,69 @@ 116 -1.954867 5 C d -1 162 -1.954867 6 C d -1 135 -1.393789 5 C f 0 181 1.393789 6 C f 0 137 0.985428 5 C f 2 183 -0.985428 6 C f 2 - + Vector 101 Occ=0.000000D+00 E= 1.677931D+00 Symmetry=ag - MO Center= 2.7D-12, -9.8D-12, 2.6D-15, r^2= 5.4D+00 + MO Center= -1.4D-13, 9.6D-12, 2.1D-15, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 38.582077 5 C s 142 38.582077 6 C s - 3 -14.593488 1 H s 26 -14.593488 2 H s - 49 -14.593488 3 H s 72 -14.593488 4 H s - 2 -11.480839 1 H s 25 -11.480839 2 H s - 48 -11.480839 3 H s 71 -11.480839 4 H s - + 96 38.582062 5 C s 142 38.582062 6 C s + 3 -14.593483 1 H s 26 -14.593483 2 H s + 49 -14.593483 3 H s 72 -14.593483 4 H s + 2 -11.480835 1 H s 25 -11.480835 2 H s + 48 -11.480835 3 H s 71 -11.480835 4 H s + Vector 102 Occ=0.000000D+00 E= 1.724719D+00 Symmetry=b2u - MO Center= -6.2D-12, 1.4D-12, 1.2D-15, r^2= 4.3D+00 + MO Center= -2.9D-14, 1.2D-12, 7.2D-16, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 41.221378 5 C s 142 -41.221378 6 C s - 97 18.996183 5 C s 143 -18.996183 6 C s - 105 -16.890779 5 C py 151 -16.890779 6 C py - 102 -3.755568 5 C py 108 -3.754470 5 C py - 148 -3.755568 6 C py 154 -3.754470 6 C py - + 96 41.221382 5 C s 142 -41.221382 6 C s + 97 18.996188 5 C s 143 -18.996188 6 C s + 105 -16.890785 5 C py 151 -16.890785 6 C py + 102 -3.755569 5 C py 108 -3.754472 5 C py + 148 -3.755569 6 C py 154 -3.754472 6 C py + Vector 103 Occ=0.000000D+00 E= 1.746638D+00 Symmetry=b3u - MO Center= -1.6D-12, 9.4D-13, 5.0D-16, r^2= 4.3D+00 + MO Center= 3.4D-12, -8.6D-13, 3.3D-16, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 7.299065 1 H s 26 -7.299065 2 H s - 49 7.299065 3 H s 72 -7.299065 4 H s - 2 5.400748 1 H s 25 -5.400748 2 H s - 48 5.400748 3 H s 71 -5.400748 4 H s - 104 -4.671648 5 C px 150 -4.671648 6 C px - + 3 7.299056 1 H s 26 -7.299056 2 H s + 49 7.299056 3 H s 72 -7.299056 4 H s + 2 5.400744 1 H s 25 -5.400744 2 H s + 48 5.400744 3 H s 71 -5.400744 4 H s + 104 -4.671640 5 C px 150 -4.671640 6 C px + Vector 104 Occ=0.000000D+00 E= 1.868382D+00 Symmetry=b2u - MO Center= 5.1D-12, 3.9D-12, 4.7D-16, r^2= 4.6D+00 + MO Center= -7.9D-13, 8.8D-13, -2.9D-16, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 22.571776 5 C py 151 22.571776 6 C py + 105 22.571769 5 C py 151 22.571769 6 C py 3 -17.007739 1 H s 26 -17.007739 2 H s 49 17.007739 3 H s 72 17.007739 4 H s - 97 16.090837 5 C s 143 -16.090837 6 C s - 124 10.494076 5 C d 2 170 -10.494076 6 C d 2 - + 97 16.090844 5 C s 143 -16.090844 6 C s + 124 10.494075 5 C d 2 170 -10.494075 6 C d 2 + Vector 105 Occ=0.000000D+00 E= 1.868942D+00 Symmetry=au - MO Center= 7.8D-15, 2.6D-12, -4.8D-15, r^2= 4.2D+00 + MO Center= 2.7D-14, 1.2D-12, -3.2D-15, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 4.496980 5 C f -2 179 4.496980 6 C f -2 123 4.383421 5 C d 1 169 -4.383421 6 C d 1 13 2.166247 1 H pz 36 -2.166247 2 H pz 59 -2.166247 3 H pz 82 2.166247 4 H pz - 10 -1.773521 1 H pz 33 1.773521 2 H pz - + 10 -1.773523 1 H pz 33 1.773523 2 H pz + Vector 106 Occ=0.000000D+00 E= 1.884921D+00 Symmetry=ag - MO Center= -2.6D-12, -3.7D-13, 4.1D-16, r^2= 4.1D+00 + MO Center= -2.8D-12, -1.2D-12, 2.9D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 11.470009 5 C s 142 11.470009 6 C s - 2 -3.996743 1 H s 25 -3.996743 2 H s - 48 -3.996743 3 H s 71 -3.996743 4 H s - 124 4.005698 5 C d 2 170 4.005698 6 C d 2 - 3 -3.616334 1 H s 26 -3.616334 2 H s - + 96 11.470025 5 C s 142 11.470025 6 C s + 2 -3.996747 1 H s 25 -3.996747 2 H s + 48 -3.996747 3 H s 71 -3.996747 4 H s + 124 4.005699 5 C d 2 170 4.005699 6 C d 2 + 3 -3.616339 1 H s 26 -3.616339 2 H s + Vector 107 Occ=0.000000D+00 E= 1.887787D+00 Symmetry=b2g - MO Center= 2.6D-14, -2.4D-12, 3.1D-16, r^2= 4.0D+00 + MO Center= -5.4D-14, -5.9D-12, -8.4D-17, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.942375 5 C d 1 164 2.942375 6 C d 1 @@ -1564,59 +1563,59 @@ 56 2.496840 3 H pz 79 -2.496840 4 H pz 133 -1.783450 5 C f -2 179 1.783450 6 C f -2 22 1.007636 1 H d 1 45 1.007636 2 H d 1 - + Vector 108 Occ=0.000000D+00 E= 1.905095D+00 Symmetry=au - MO Center= 1.1D-12, 1.8D-14, 4.8D-16, r^2= 4.0D+00 + MO Center= 1.0D-12, 4.8D-12, 6.6D-15, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 2.637005 5 C d 1 164 -2.637005 6 C d 1 - 10 2.332249 1 H pz 33 -2.332249 2 H pz - 56 -2.332249 3 H pz 79 2.332249 4 H pz - 133 -1.225376 5 C f -2 179 -1.225376 6 C f -2 - 22 0.957246 1 H d 1 45 0.957246 2 H d 1 - + 118 2.637006 5 C d 1 164 -2.637006 6 C d 1 + 10 2.332248 1 H pz 33 -2.332248 2 H pz + 56 -2.332248 3 H pz 79 2.332248 4 H pz + 133 -1.225373 5 C f -2 179 -1.225373 6 C f -2 + 22 0.957245 1 H d 1 45 0.957245 2 H d 1 + Vector 109 Occ=0.000000D+00 E= 1.919690D+00 Symmetry=b1g - MO Center= 1.5D-11, -1.2D-12, 1.8D-15, r^2= 4.4D+00 + MO Center= 5.8D-12, -1.1D-12, -7.1D-15, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 46.218000 1 H s 26 -46.218000 2 H s - 49 -46.218000 3 H s 72 46.218000 4 H s - 104 -29.422505 5 C px 150 29.422505 6 C px - 120 -13.844736 5 C d -2 166 -13.844736 6 C d -2 - 11 -7.845750 1 H px 34 -7.845750 2 H px - + 3 46.218007 1 H s 26 -46.218007 2 H s + 49 -46.218007 3 H s 72 46.218007 4 H s + 104 -29.422509 5 C px 150 29.422509 6 C px + 120 -13.844738 5 C d -2 166 -13.844738 6 C d -2 + 11 -7.845751 1 H px 34 -7.845751 2 H px + Vector 110 Occ=0.000000D+00 E= 2.045912D+00 Symmetry=b1g - MO Center= -1.8D-12, -7.0D-13, 1.8D-15, r^2= 5.6D+00 + MO Center= -6.4D-12, -1.1D-11, 3.1D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 53.101906 1 H s 26 -53.101906 2 H s - 49 -53.101906 3 H s 72 53.101906 4 H s - 120 -27.271028 5 C d -2 166 -27.271028 6 C d -2 - 115 -12.249275 5 C d -2 161 -12.249275 6 C d -2 - 2 11.283858 1 H s 25 -11.283858 2 H s - + 3 53.101912 1 H s 26 -53.101912 2 H s + 49 -53.101912 3 H s 72 53.101912 4 H s + 120 -27.271036 5 C d -2 166 -27.271036 6 C d -2 + 115 -12.249277 5 C d -2 161 -12.249277 6 C d -2 + 2 11.283859 1 H s 25 -11.283859 2 H s + Vector 111 Occ=0.000000D+00 E= 2.073585D+00 Symmetry=b2u - MO Center= -4.2D-12, -3.5D-12, -4.2D-16, r^2= 4.2D+00 + MO Center= 1.2D-11, 9.7D-13, 4.2D-17, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 17.110763 5 C s 142 -17.110763 6 C s - 105 -12.538142 5 C py 151 -12.538142 6 C py - 124 -3.920781 5 C d 2 170 3.920781 6 C d 2 - 3 3.594825 1 H s 26 3.594825 2 H s - 49 -3.594825 3 H s 72 -3.594825 4 H s - + 96 17.110766 5 C s 142 -17.110766 6 C s + 105 -12.538156 5 C py 151 -12.538156 6 C py + 124 -3.920783 5 C d 2 170 3.920783 6 C d 2 + 3 3.594833 1 H s 26 3.594833 2 H s + 49 -3.594833 3 H s 72 -3.594833 4 H s + Vector 112 Occ=0.000000D+00 E= 2.099982D+00 Symmetry=b3u - MO Center= 1.1D-12, -9.2D-13, 5.3D-16, r^2= 4.8D+00 + MO Center= -3.0D-13, 1.0D-11, 3.4D-16, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 -7.619857 5 C px 150 -7.619857 6 C px - 3 7.238601 1 H s 26 -7.238601 2 H s - 49 7.238601 3 H s 72 -7.238601 4 H s - 138 -7.173108 5 C f 3 184 -7.173108 6 C f 3 - 2 4.894329 1 H s 25 -4.894329 2 H s - + 104 -7.619859 5 C px 150 -7.619859 6 C px + 3 7.238603 1 H s 26 -7.238603 2 H s + 49 7.238603 3 H s 72 -7.238603 4 H s + 138 -7.173109 5 C f 3 184 -7.173109 6 C f 3 + 2 4.894330 1 H s 25 -4.894330 2 H s + Vector 113 Occ=0.000000D+00 E= 2.142873D+00 Symmetry=b3g - MO Center= -1.2D-12, -3.2D-14, 6.4D-16, r^2= 4.1D+00 + MO Center= -1.2D-12, 1.1D-13, 5.2D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 4.857350 5 C d -1 162 4.857350 6 C d -1 @@ -1624,89 +1623,89 @@ 10 -2.777954 1 H pz 33 -2.777954 2 H pz 56 2.777954 3 H pz 79 2.777954 4 H pz 13 -1.397570 1 H pz 36 -1.397570 2 H pz - + Vector 114 Occ=0.000000D+00 E= 2.216154D+00 Symmetry=b1g - MO Center= 3.1D-13, 9.0D-13, -2.1D-16, r^2= 3.9D+00 + MO Center= 1.1D-13, 4.2D-13, 5.4D-17, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 9.885238 1 H s 25 -9.885238 2 H s - 48 -9.885238 3 H s 71 9.885238 4 H s - 115 -8.973297 5 C d -2 161 -8.973297 6 C d -2 + 2 9.885235 1 H s 25 -9.885235 2 H s + 48 -9.885235 3 H s 71 9.885235 4 H s + 115 -8.973294 5 C d -2 161 -8.973294 6 C d -2 104 -7.132870 5 C px 150 7.132870 6 C px - 120 4.805037 5 C d -2 166 4.805037 6 C d -2 - + 120 4.805043 5 C d -2 166 4.805043 6 C d -2 + Vector 115 Occ=0.000000D+00 E= 2.296798D+00 Symmetry=ag - MO Center= -7.1D-13, 4.1D-13, -8.2D-17, r^2= 4.0D+00 + MO Center= -3.1D-13, 8.3D-14, -1.8D-16, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 16.387675 5 C s 142 16.387675 6 C s - 3 -6.027760 1 H s 26 -6.027760 2 H s - 49 -6.027760 3 H s 72 -6.027760 4 H s - 105 5.339393 5 C py 151 -5.339393 6 C py - 2 -5.247609 1 H s 25 -5.247609 2 H s - + 96 16.387685 5 C s 142 16.387685 6 C s + 3 -6.027764 1 H s 26 -6.027764 2 H s + 49 -6.027764 3 H s 72 -6.027764 4 H s + 105 5.339396 5 C py 151 -5.339396 6 C py + 2 -5.247612 1 H s 25 -5.247612 2 H s + Vector 116 Occ=0.000000D+00 E= 2.388810D+00 Symmetry=b2u - MO Center= 5.8D-13, 5.5D-14, 1.9D-16, r^2= 3.8D+00 + MO Center= -1.9D-12, 6.6D-13, -1.0D-17, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 8.841543 5 C py 151 8.841543 6 C py - 119 -6.664047 5 C d 2 165 6.664047 6 C d 2 - 102 -4.865025 5 C py 148 -4.865025 6 C py + 105 8.841544 5 C py 151 8.841544 6 C py + 119 -6.664046 5 C d 2 165 6.664046 6 C d 2 + 102 -4.865024 5 C py 148 -4.865024 6 C py 132 4.375223 5 C f -3 178 4.375223 6 C f -3 - 96 4.234238 5 C s 142 -4.234238 6 C s - + 96 4.234239 5 C s 142 -4.234239 6 C s + Vector 117 Occ=0.000000D+00 E= 2.561066D+00 Symmetry=b1u - MO Center= -1.1D-14, 1.1D-13, 2.3D-16, r^2= 2.2D+00 + MO Center= -3.7D-14, 6.5D-14, -2.5D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 2.033262 5 C pz 149 2.033262 6 C pz 10 -0.917137 1 H pz 33 -0.917137 2 H pz 56 -0.917137 3 H pz 79 -0.917137 4 H pz - 106 0.900138 5 C pz 152 0.900138 6 C pz + 106 0.900137 5 C pz 152 0.900137 6 C pz 100 -0.804730 5 C pz 146 -0.804730 6 C pz - + Vector 118 Occ=0.000000D+00 E= 2.714619D+00 Symmetry=ag - MO Center= -7.3D-12, -7.3D-14, 9.9D-17, r^2= 1.9D+00 + MO Center= -5.2D-12, -8.9D-14, 9.3D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.015208 5 C py 148 -1.015208 6 C py + 102 1.015207 5 C py 148 -1.015207 6 C py 97 0.804844 5 C s 143 0.804844 6 C s - 105 0.731082 5 C py 151 -0.731082 6 C py + 105 0.731083 5 C py 151 -0.731083 6 C py 12 -0.603840 1 H py 35 -0.603840 2 H py 58 0.603840 3 H py 81 0.603840 4 H py - + Vector 119 Occ=0.000000D+00 E= 2.719795D+00 Symmetry=b3u - MO Center= 7.0D-12, 1.6D-12, -8.3D-17, r^2= 2.9D+00 + MO Center= 5.5D-12, 1.5D-12, -1.9D-16, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 7.400284 1 H s 26 -7.400284 2 H s - 49 7.400284 3 H s 72 -7.400284 4 H s - 104 -6.597810 5 C px 150 -6.597810 6 C px - 2 4.198130 1 H s 25 -4.198130 2 H s - 48 4.198130 3 H s 71 -4.198130 4 H s - - Vector 120 Occ=0.000000D+00 E= 2.918377D+00 Symmetry=b3g - MO Center= 8.1D-15, 8.8D-14, -5.2D-16, r^2= 1.8D+00 + 3 7.400286 1 H s 26 -7.400286 2 H s + 49 7.400286 3 H s 72 -7.400286 4 H s + 104 -6.597812 5 C px 150 -6.597812 6 C px + 2 4.198131 1 H s 25 -4.198131 2 H s + 48 4.198131 3 H s 71 -4.198131 4 H s + + Vector 120 Occ=0.000000D+00 E= 2.918378D+00 Symmetry=b3g + MO Center= 9.2D-15, 8.1D-14, -1.9D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 1.989992 5 C pz 149 -1.989992 6 C pz 106 1.053784 5 C pz 152 -1.053784 6 C pz 137 -0.829129 5 C f 2 183 0.829129 6 C f 2 - 100 -0.693764 5 C pz 146 0.693764 6 C pz + 100 -0.693763 5 C pz 146 0.693763 6 C pz 135 -0.654963 5 C f 0 181 0.654963 6 C f 0 - + Vector 121 Occ=0.000000D+00 E= 2.942708D+00 Symmetry=ag - MO Center= 3.0D-14, -5.0D-14, -6.4D-16, r^2= 1.8D+00 + MO Center= -2.0D-14, 4.0D-14, -7.5D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 1.275189 5 C f -3 178 -1.275189 6 C f -3 + 132 1.275190 5 C f -3 178 -1.275190 6 C f -3 95 -0.989790 5 C s 141 -0.989790 6 C s - 94 -0.935590 5 C s 140 -0.935590 6 C s + 94 -0.935591 5 C s 140 -0.935591 6 C s 102 -0.896633 5 C py 148 0.896633 6 C py 124 0.871030 5 C d 2 170 0.871030 6 C d 2 - + Vector 122 Occ=0.000000D+00 E= 2.951720D+00 Symmetry=b1u - MO Center= 1.5D-14, -1.3D-13, 5.7D-16, r^2= 1.4D+00 + MO Center= 3.7D-16, -1.8D-13, 7.4D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 1.386599 5 C pz 149 1.386599 6 C pz @@ -1714,19 +1713,19 @@ 116 0.842335 5 C d -1 162 -0.842335 6 C d -1 111 -0.679996 5 C d -1 157 0.679996 6 C d -1 10 -0.423184 1 H pz 33 -0.423184 2 H pz - + Vector 123 Occ=0.000000D+00 E= 2.976639D+00 Symmetry=b1g - MO Center= 2.6D-14, -9.1D-13, -5.9D-17, r^2= 2.7D+00 + MO Center= -5.9D-14, -9.9D-13, 1.2D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 6.876206 5 C px 150 -6.876206 6 C px + 104 6.876209 5 C px 150 -6.876209 6 C px 120 -4.317257 5 C d -2 166 -4.317257 6 C d -2 - 3 2.407364 1 H s 26 -2.407364 2 H s - 49 -2.407364 3 H s 72 2.407364 4 H s - 115 -1.655043 5 C d -2 161 -1.655043 6 C d -2 - + 3 2.407360 1 H s 26 -2.407360 2 H s + 49 -2.407360 3 H s 72 2.407360 4 H s + 115 -1.655042 5 C d -2 161 -1.655042 6 C d -2 + Vector 124 Occ=0.000000D+00 E= 2.983830D+00 Symmetry=b2g - MO Center= -4.5D-14, -2.4D-14, 1.8D-16, r^2= 1.7D+00 + MO Center= -2.7D-14, -2.5D-14, 2.3D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.242753 5 C d 1 164 1.242753 6 C d 1 @@ -1734,19 +1733,19 @@ 10 0.509722 1 H pz 33 -0.509722 2 H pz 56 0.509722 3 H pz 79 -0.509722 4 H pz 133 -0.459312 5 C f -2 179 0.459312 6 C f -2 - + Vector 125 Occ=0.000000D+00 E= 3.056879D+00 Symmetry=b2u - MO Center= 8.0D-14, -4.1D-14, 1.3D-16, r^2= 3.3D+00 + MO Center= 6.3D-13, -2.7D-13, 1.2D-16, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 8.473096 5 C py 151 8.473096 6 C py - 3 -3.678124 1 H s 26 -3.678124 2 H s - 49 3.678124 3 H s 72 3.678124 4 H s - 96 -3.490979 5 C s 132 3.492352 5 C f -3 - 142 3.490979 6 C s 178 3.492352 6 C f -3 - + 105 8.473105 5 C py 151 8.473105 6 C py + 3 -3.678128 1 H s 26 -3.678128 2 H s + 49 3.678128 3 H s 72 3.678128 4 H s + 96 -3.490988 5 C s 132 3.492352 5 C f -3 + 142 3.490988 6 C s 178 3.492352 6 C f -3 + Vector 126 Occ=0.000000D+00 E= 3.117573D+00 Symmetry=au - MO Center= -5.6D-14, -5.8D-14, -1.2D-15, r^2= 2.1D+00 + MO Center= -4.3D-14, -1.9D-14, -7.6D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 1.267890 5 C d 1 169 -1.267890 6 C d 1 @@ -1754,19 +1753,19 @@ 13 0.763207 1 H pz 36 -0.763207 2 H pz 59 -0.763207 3 H pz 82 0.763207 4 H pz 113 0.556388 5 C d 1 159 -0.556388 6 C d 1 - + Vector 127 Occ=0.000000D+00 E= 3.155321D+00 Symmetry=b2g - MO Center= 3.0D-14, 5.5D-14, 9.9D-16, r^2= 1.9D+00 + MO Center= 5.3D-14, 3.3D-14, 8.5D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.833933 5 C d 1 164 0.833933 6 C d 1 + 118 0.833932 5 C d 1 164 0.833932 6 C d 1 126 -0.796525 5 C f -2 172 0.796525 6 C f -2 10 0.640407 1 H pz 33 -0.640407 2 H pz 56 0.640407 3 H pz 79 -0.640407 4 H pz 22 0.373624 1 H d 1 45 0.373624 2 H d 1 - + Vector 128 Occ=0.000000D+00 E= 3.168746D+00 Symmetry=b1u - MO Center= -7.8D-15, 8.4D-14, -1.3D-16, r^2= 1.9D+00 + MO Center= -5.4D-14, 9.4D-14, -4.4D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 0.920499 5 C pz 149 0.920499 6 C pz @@ -1774,49 +1773,49 @@ 128 -0.661323 5 C f 0 174 -0.661323 6 C f 0 10 -0.614629 1 H pz 33 -0.614629 2 H pz 56 -0.614629 3 H pz 79 -0.614629 4 H pz - + Vector 129 Occ=0.000000D+00 E= 3.173081D+00 Symmetry=b3u - MO Center= -2.0D-13, -1.8D-13, -8.4D-16, r^2= 2.1D+00 + MO Center= -6.5D-13, 3.4D-13, -8.2D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 -5.457239 5 C px 150 -5.457239 6 C px - 3 5.427076 1 H s 26 -5.427076 2 H s - 49 5.427076 3 H s 72 -5.427076 4 H s - 2 4.254445 1 H s 25 -4.254445 2 H s - 48 4.254445 3 H s 71 -4.254445 4 H s - + 104 -5.457251 5 C px 150 -5.457251 6 C px + 3 5.427088 1 H s 26 -5.427088 2 H s + 49 5.427088 3 H s 72 -5.427088 4 H s + 2 4.254454 1 H s 25 -4.254454 2 H s + 48 4.254454 3 H s 71 -4.254454 4 H s + Vector 130 Occ=0.000000D+00 E= 3.263821D+00 Symmetry=ag - MO Center= 8.0D-13, -4.8D-12, 1.9D-16, r^2= 2.1D+00 + MO Center= 1.0D-12, -5.3D-12, 2.8D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.934856 5 C py 151 -2.934856 6 C py - 119 2.498215 5 C d 2 165 2.498215 6 C d 2 - 102 -2.039954 5 C py 148 2.039954 6 C py - 124 1.657251 5 C d 2 170 1.657251 6 C d 2 - 8 -1.045581 1 H px 31 1.045581 2 H px - + 105 2.934854 5 C py 151 -2.934854 6 C py + 119 2.498214 5 C d 2 165 2.498214 6 C d 2 + 102 -2.039955 5 C py 148 2.039955 6 C py + 124 1.657250 5 C d 2 170 1.657250 6 C d 2 + 8 -1.045582 1 H px 31 1.045582 2 H px + Vector 131 Occ=0.000000D+00 E= 3.294970D+00 Symmetry=b3g - MO Center= 4.9D-14, -7.5D-14, 2.1D-16, r^2= 2.2D+00 + MO Center= 8.8D-14, -1.3D-13, 7.1D-17, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 3.556921 5 C pz 152 -3.556921 6 C pz + 106 3.556920 5 C pz 152 -3.556920 6 C pz 103 2.487022 5 C pz 149 -2.487022 6 C pz 116 -2.057573 5 C d -1 162 -2.057573 6 C d -1 137 -1.083664 5 C f 2 183 1.083664 6 C f 2 121 -0.838904 5 C d -1 167 -0.838904 6 C d -1 - + Vector 132 Occ=0.000000D+00 E= 3.302628D+00 Symmetry=b2u - MO Center= -4.6D-13, 5.6D-12, -6.7D-17, r^2= 2.8D+00 + MO Center= -3.3D-12, 4.9D-12, 6.0D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 31.371516 5 C s 142 -31.371516 6 C s + 96 31.371506 5 C s 142 -31.371506 6 C s 105 -23.628958 5 C py 151 -23.628958 6 C py - 3 9.541565 1 H s 26 9.541565 2 H s - 49 -9.541565 3 H s 72 -9.541565 4 H s - 102 -6.997987 5 C py 148 -6.997987 6 C py - - Vector 133 Occ=0.000000D+00 E= 3.394282D+00 Symmetry=b1u - MO Center= -5.1D-15, -6.5D-15, 1.9D-17, r^2= 2.3D+00 + 3 9.541568 1 H s 26 9.541568 2 H s + 49 -9.541568 3 H s 72 -9.541568 4 H s + 102 -6.997990 5 C py 148 -6.997990 6 C py + + Vector 133 Occ=0.000000D+00 E= 3.394283D+00 Symmetry=b1u + MO Center= -7.2D-15, -2.6D-14, 1.7D-16, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 137 0.666533 5 C f 2 183 0.666533 6 C f 2 @@ -1824,79 +1823,79 @@ 116 -0.427457 5 C d -1 162 0.427457 6 C d -1 111 0.354604 5 C d -1 121 0.353331 5 C d -1 157 -0.354604 6 C d -1 167 -0.353331 6 C d -1 - + Vector 134 Occ=0.000000D+00 E= 3.398186D+00 Symmetry=b3u - MO Center= 2.0D-12, -4.8D-13, -6.7D-18, r^2= 2.3D+00 + MO Center= 2.6D-14, -1.4D-13, 5.8D-17, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 3.056737 5 C px 150 3.056737 6 C px - 3 -2.636080 1 H s 26 2.636080 2 H s - 49 -2.636080 3 H s 72 2.636080 4 H s - 101 1.756816 5 C px 147 1.756816 6 C px - 2 -1.020528 1 H s 25 1.020528 2 H s - + 104 3.056784 5 C px 150 3.056784 6 C px + 3 -2.636132 1 H s 26 2.636132 2 H s + 49 -2.636132 3 H s 72 2.636132 4 H s + 101 1.756851 5 C px 147 1.756851 6 C px + 2 -1.020569 1 H s 25 1.020569 2 H s + Vector 135 Occ=0.000000D+00 E= 3.417741D+00 Symmetry=ag - MO Center= -3.7D-12, -5.3D-13, -2.9D-17, r^2= 2.7D+00 + MO Center= -1.2D-13, 6.2D-13, 1.9D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 9.573970 5 C s 142 9.573970 6 C s - 2 -3.438123 1 H s 25 -3.438123 2 H s - 48 -3.438123 3 H s 71 -3.438123 4 H s - 3 -3.384090 1 H s 26 -3.384090 2 H s - 49 -3.384090 3 H s 72 -3.384090 4 H s - + 96 9.573990 5 C s 142 9.573990 6 C s + 2 -3.438129 1 H s 25 -3.438129 2 H s + 48 -3.438129 3 H s 71 -3.438129 4 H s + 3 -3.384096 1 H s 26 -3.384096 2 H s + 49 -3.384096 3 H s 72 -3.384096 4 H s + Vector 136 Occ=0.000000D+00 E= 3.438142D+00 Symmetry=b3u - MO Center= 1.4D-12, 1.1D-12, 1.1D-16, r^2= 2.5D+00 + MO Center= -9.6D-14, 3.6D-12, 1.1D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 9.174590 1 H s 26 -9.174590 2 H s - 49 9.174590 3 H s 72 -9.174590 4 H s - 104 -8.502812 5 C px 150 -8.502812 6 C px - 2 7.042174 1 H s 25 -7.042174 2 H s - 48 7.042174 3 H s 71 -7.042174 4 H s - + 3 9.174568 1 H s 26 -9.174568 2 H s + 49 9.174568 3 H s 72 -9.174568 4 H s + 104 -8.502788 5 C px 150 -8.502788 6 C px + 2 7.042162 1 H s 25 -7.042162 2 H s + 48 7.042162 3 H s 71 -7.042162 4 H s + Vector 137 Occ=0.000000D+00 E= 3.486172D+00 Symmetry=b3g - MO Center= -9.3D-16, 7.8D-14, -6.4D-17, r^2= 2.1D+00 + MO Center= -5.2D-15, 1.1D-13, 1.9D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 3.835452 5 C d -1 162 3.835452 6 C d -1 - 106 -2.331780 5 C pz 152 2.331780 6 C pz + 106 -2.331781 5 C pz 152 2.331781 6 C pz 103 -2.040555 5 C pz 149 2.040555 6 C pz 121 0.764777 5 C d -1 167 0.764777 6 C d -1 130 0.691804 5 C f 2 176 -0.691804 6 C f 2 - + Vector 138 Occ=0.000000D+00 E= 3.528384D+00 Symmetry=ag - MO Center= 6.4D-14, 2.7D-13, 8.1D-17, r^2= 2.2D+00 + MO Center= 3.0D-13, -1.3D-12, 1.3D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 20.453030 5 C s 142 20.453030 6 C s - 2 -6.642544 1 H s 25 -6.642544 2 H s - 48 -6.642544 3 H s 71 -6.642544 4 H s - 3 -6.523792 1 H s 26 -6.523792 2 H s - 49 -6.523792 3 H s 72 -6.523792 4 H s - + 96 20.453021 5 C s 142 20.453021 6 C s + 2 -6.642540 1 H s 25 -6.642540 2 H s + 48 -6.642540 3 H s 71 -6.642540 4 H s + 3 -6.523789 1 H s 26 -6.523789 2 H s + 49 -6.523789 3 H s 72 -6.523789 4 H s + Vector 139 Occ=0.000000D+00 E= 3.528767D+00 Symmetry=b1g - MO Center= -1.1D-12, 8.2D-13, 1.1D-15, r^2= 2.5D+00 + MO Center= 1.2D-12, -3.7D-12, 9.8D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 28.733569 1 H s 26 -28.733569 2 H s - 49 -28.733569 3 H s 72 28.733569 4 H s - 104 -18.943720 5 C px 150 18.943720 6 C px - 2 10.369320 1 H s 25 -10.369320 2 H s - 48 -10.369320 3 H s 71 10.369320 4 H s - + 3 28.733600 1 H s 26 -28.733600 2 H s + 49 -28.733600 3 H s 72 28.733600 4 H s + 104 -18.943742 5 C px 150 18.943742 6 C px + 2 10.369331 1 H s 25 -10.369331 2 H s + 48 -10.369331 3 H s 71 10.369331 4 H s + Vector 140 Occ=0.000000D+00 E= 3.565814D+00 Symmetry=b2u - MO Center= -5.4D-13, 9.5D-14, 1.0D-16, r^2= 1.9D+00 + MO Center= -1.8D-13, 1.4D-13, -3.4D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 15.860433 5 C s 142 -15.860433 6 C s - 97 10.025753 5 C s 143 -10.025753 6 C s - 3 -4.850427 1 H s 26 -4.850427 2 H s - 49 4.850427 3 H s 72 4.850427 4 H s - 2 -4.818470 1 H s 25 -4.818470 2 H s - + 96 15.860446 5 C s 142 -15.860446 6 C s + 97 10.025750 5 C s 143 -10.025750 6 C s + 3 -4.850424 1 H s 26 -4.850424 2 H s + 49 4.850424 3 H s 72 4.850424 4 H s + 2 -4.818473 1 H s 25 -4.818473 2 H s + Vector 141 Occ=0.000000D+00 E= 3.692240D+00 Symmetry=b2g - MO Center= 8.1D-15, 6.4D-14, 8.1D-17, r^2= 3.0D+00 + MO Center= 5.2D-15, 5.4D-14, 5.1D-17, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.455936 1 H d -1 38 -0.455936 2 H d -1 @@ -1904,19 +1903,19 @@ 123 0.453570 5 C d 1 169 0.453570 6 C d 1 13 0.435720 1 H pz 36 -0.435720 2 H pz 59 0.435720 3 H pz 82 -0.435720 4 H pz - + Vector 142 Occ=0.000000D+00 E= 3.693464D+00 Symmetry=b1g - MO Center= 1.1D-13, -7.0D-13, 3.4D-16, r^2= 2.6D+00 + MO Center= 1.4D-12, 4.3D-14, 5.4D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 23.394389 1 H s 26 -23.394389 2 H s - 49 -23.394389 3 H s 72 23.394389 4 H s - 104 -15.107736 5 C px 150 15.107736 6 C px - 120 -7.613456 5 C d -2 166 -7.613456 6 C d -2 - 115 -5.787833 5 C d -2 161 -5.787833 6 C d -2 - + 3 23.394344 1 H s 26 -23.394344 2 H s + 49 -23.394344 3 H s 72 23.394344 4 H s + 104 -15.107710 5 C px 150 15.107710 6 C px + 120 -7.613443 5 C d -2 166 -7.613443 6 C d -2 + 115 -5.787825 5 C d -2 161 -5.787825 6 C d -2 + Vector 143 Occ=0.000000D+00 E= 3.759431D+00 Symmetry=b3u - MO Center= -2.6D-13, 8.7D-13, 3.9D-17, r^2= 2.8D+00 + MO Center= -5.7D-14, -4.3D-13, 6.3D-17, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.802096 5 C px 147 5.802096 6 C px @@ -1924,19 +1923,19 @@ 48 -2.606416 3 H s 71 2.606416 4 H s 9 1.948693 1 H py 32 -1.948693 2 H py 55 -1.948693 3 H py 78 1.948693 4 H py - + Vector 144 Occ=0.000000D+00 E= 3.780095D+00 Symmetry=b2u - MO Center= 1.1D-12, 4.5D-13, 1.8D-16, r^2= 2.3D+00 + MO Center= -1.3D-12, 6.7D-13, -3.1D-16, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.831049 5 C py 148 8.831049 6 C py - 119 5.408028 5 C d 2 165 -5.408028 6 C d 2 - 97 -5.268211 5 C s 143 5.268211 6 C s - 2 -3.911060 1 H s 25 -3.911060 2 H s - 48 3.911060 3 H s 71 3.911060 4 H s - + 102 8.831045 5 C py 148 8.831045 6 C py + 119 5.408024 5 C d 2 165 -5.408024 6 C d 2 + 97 -5.268217 5 C s 143 5.268217 6 C s + 2 -3.911057 1 H s 25 -3.911057 2 H s + 48 3.911057 3 H s 71 3.911057 4 H s + Vector 145 Occ=0.000000D+00 E= 3.794814D+00 Symmetry=au - MO Center= 7.5D-14, -9.6D-14, 2.7D-16, r^2= 2.3D+00 + MO Center= 1.5D-13, -7.4D-14, -1.4D-16, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.270937 5 C d 1 164 -2.270937 6 C d 1 @@ -1944,39 +1943,39 @@ 123 1.147635 5 C d 1 169 -1.147635 6 C d 1 13 0.731374 1 H pz 36 -0.731374 2 H pz 59 -0.731374 3 H pz 82 0.731374 4 H pz - + Vector 146 Occ=0.000000D+00 E= 3.852083D+00 Symmetry=ag - MO Center= -2.1D-13, -2.9D-14, 1.7D-17, r^2= 2.7D+00 + MO Center= -4.8D-13, 5.8D-13, 4.8D-17, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 4.846132 5 C s 142 4.846132 6 C s + 96 4.846128 5 C s 142 4.846128 6 C s 119 1.898343 5 C d 2 165 1.898343 6 C d 2 105 1.778794 5 C py 151 -1.778794 6 C py - 3 -1.747815 1 H s 26 -1.747815 2 H s - 49 -1.747815 3 H s 72 -1.747815 4 H s - + 3 -1.747813 1 H s 26 -1.747813 2 H s + 49 -1.747813 3 H s 72 -1.747813 4 H s + Vector 147 Occ=0.000000D+00 E= 3.919474D+00 Symmetry=b1g - MO Center= 1.1D-13, -2.0D-14, -3.4D-16, r^2= 2.6D+00 + MO Center= -2.4D-12, 6.8D-13, -7.5D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 17.555871 1 H s 26 -17.555871 2 H s - 49 -17.555871 3 H s 72 17.555871 4 H s - 120 -11.437517 5 C d -2 166 -11.437517 6 C d -2 - 104 4.370135 5 C px 150 -4.370135 6 C px - 101 2.903534 5 C px 147 -2.903534 6 C px - + 3 17.555887 1 H s 26 -17.555887 2 H s + 49 -17.555887 3 H s 72 17.555887 4 H s + 120 -11.437520 5 C d -2 166 -11.437520 6 C d -2 + 104 4.370122 5 C px 150 -4.370122 6 C px + 101 2.903535 5 C px 147 -2.903535 6 C px + Vector 148 Occ=0.000000D+00 E= 3.987905D+00 Symmetry=b3u - MO Center= -9.5D-15, -2.9D-15, 3.0D-19, r^2= 2.7D+00 + MO Center= 2.5D-13, -9.4D-13, -2.8D-17, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.789595 1 H s 26 -1.789595 2 H s - 49 1.789595 3 H s 72 -1.789595 4 H s - 101 -1.771186 5 C px 147 -1.771186 6 C px - 2 1.664469 1 H s 25 -1.664469 2 H s - 48 1.664469 3 H s 71 -1.664469 4 H s - + 3 1.789591 1 H s 26 -1.789591 2 H s + 49 1.789591 3 H s 72 -1.789591 4 H s + 101 -1.771181 5 C px 147 -1.771181 6 C px + 2 1.664464 1 H s 25 -1.664464 2 H s + 48 1.664464 3 H s 71 -1.664464 4 H s + Vector 149 Occ=0.000000D+00 E= 4.013923D+00 Symmetry=b3g - MO Center= -7.5D-13, -9.0D-14, -3.2D-16, r^2= 2.4D+00 + MO Center= -7.5D-13, -7.4D-14, -3.9D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 1.638750 5 C d -1 162 1.638750 6 C d -1 @@ -1984,9 +1983,9 @@ 121 1.353090 5 C d -1 167 1.353090 6 C d -1 13 -0.610881 1 H pz 36 -0.610881 2 H pz 59 0.610881 3 H pz 82 0.610881 4 H pz - + Vector 150 Occ=0.000000D+00 E= 4.058863D+00 Symmetry=au - MO Center= 6.5D-13, 2.0D-14, -4.4D-16, r^2= 2.5D+00 + MO Center= 6.0D-13, 3.1D-14, -9.0D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.870500 1 H pz 33 -0.870500 2 H pz @@ -1994,69 +1993,69 @@ 123 0.761838 5 C d 1 169 -0.761838 6 C d 1 13 0.694815 1 H pz 36 -0.694815 2 H pz 59 -0.694815 3 H pz 82 0.694815 4 H pz - + Vector 151 Occ=0.000000D+00 E= 4.060577D+00 Symmetry=b2u - MO Center= -1.5D-12, -3.5D-14, 3.3D-16, r^2= 2.8D+00 + MO Center= 3.7D-12, 5.6D-14, 3.2D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 12.453912 5 C py 151 12.453912 6 C py + 105 12.453910 5 C py 151 12.453910 6 C py 3 -7.562000 1 H s 26 -7.562000 2 H s 49 7.562000 3 H s 72 7.562000 4 H s - 97 6.442572 5 C s 143 -6.442572 6 C s + 97 6.442575 5 C s 143 -6.442575 6 C s 124 4.598888 5 C d 2 170 -4.598888 6 C d 2 - + Vector 152 Occ=0.000000D+00 E= 4.196675D+00 Symmetry=b1u - MO Center= 6.6D-15, 8.0D-14, -5.2D-16, r^2= 2.5D+00 + MO Center= 1.6D-14, 5.6D-14, -5.7D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.664769 5 C pz 152 0.664769 6 C pz - 130 0.590679 5 C f 2 176 0.590679 6 C f 2 + 130 0.590680 5 C f 2 176 0.590680 6 C f 2 15 0.492205 1 H d -1 38 0.492205 2 H d -1 61 -0.492205 3 H d -1 84 -0.492205 4 H d -1 116 0.455984 5 C d -1 162 -0.455984 6 C d -1 - + Vector 153 Occ=0.000000D+00 E= 4.232507D+00 Symmetry=ag - MO Center= -1.5D-14, 7.1D-15, 5.5D-16, r^2= 2.5D+00 + MO Center= -7.1D-14, 1.9D-13, 5.7D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.680296 5 C py 151 -2.680296 6 C py - 2 1.044824 1 H s 25 1.044824 2 H s - 48 1.044824 3 H s 71 1.044824 4 H s + 105 2.680295 5 C py 151 -2.680295 6 C py + 2 1.044825 1 H s 25 1.044825 2 H s + 48 1.044825 3 H s 71 1.044825 4 H s 9 -0.999706 1 H py 32 -0.999706 2 H py 55 0.999706 3 H py 78 0.999706 4 H py - - Vector 154 Occ=0.000000D+00 E= 4.243522D+00 Symmetry=b1g - MO Center= 1.2D-12, 2.9D-14, 7.3D-16, r^2= 2.7D+00 + + Vector 154 Occ=0.000000D+00 E= 4.243521D+00 Symmetry=b1g + MO Center= 4.0D-12, 5.9D-13, 4.0D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 115 14.268896 5 C d -2 161 14.268896 6 C d -2 - 2 -12.430819 1 H s 25 12.430819 2 H s - 48 12.430819 3 H s 71 -12.430819 4 H s - 101 6.023899 5 C px 147 -6.023899 6 C px - 8 4.734181 1 H px 31 4.734181 2 H px - + 115 14.268893 5 C d -2 161 14.268893 6 C d -2 + 2 -12.430814 1 H s 25 12.430814 2 H s + 48 12.430814 3 H s 71 -12.430814 4 H s + 101 6.023896 5 C px 147 -6.023896 6 C px + 8 4.734180 1 H px 31 4.734180 2 H px + Vector 155 Occ=0.000000D+00 E= 4.288705D+00 Symmetry=b2u - MO Center= 2.5D-13, 1.5D-15, 4.9D-17, r^2= 3.0D+00 + MO Center= -3.2D-12, -8.2D-13, 1.0D-16, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 9.212270 5 C py 151 9.212270 6 C py + 105 9.212269 5 C py 151 9.212269 6 C py 3 -6.827777 1 H s 26 -6.827777 2 H s 49 6.827777 3 H s 72 6.827777 4 H s 97 5.546425 5 C s 143 -5.546425 6 C s - 96 3.932259 5 C s 142 -3.932259 6 C s - - Vector 156 Occ=0.000000D+00 E= 4.392695D+00 Symmetry=b1u - MO Center= 1.4D-10, -1.1D-13, -4.3D-17, r^2= 3.1D+00 + 96 3.932261 5 C s 142 -3.932261 6 C s + + Vector 156 Occ=0.000000D+00 E= 4.392696D+00 Symmetry=b1u + MO Center= 1.8D-10, -1.3D-13, -6.7D-17, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.388922 1 H pz 33 1.388922 2 H pz 56 1.388922 3 H pz 79 1.388922 4 H pz 103 -1.265402 5 C pz 149 -1.265402 6 C pz 106 -1.187674 5 C pz 152 -1.187674 6 C pz - 116 -0.672990 5 C d -1 162 0.672990 6 C d -1 - + 116 -0.672991 5 C d -1 162 0.672991 6 C d -1 + Vector 157 Occ=0.000000D+00 E= 4.392913D+00 Symmetry=b2g - MO Center= -1.4D-10, 4.3D-14, -9.8D-18, r^2= 3.3D+00 + MO Center= -1.8D-10, -2.9D-14, -6.7D-17, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.888336 1 H pz 33 -1.888336 2 H pz @@ -2064,39 +2063,39 @@ 118 1.861288 5 C d 1 164 1.861288 6 C d 1 133 -0.850012 5 C f -2 179 0.850012 6 C f -2 7 -0.653857 1 H pz 30 0.653857 2 H pz - + Vector 158 Occ=0.000000D+00 E= 4.499776D+00 Symmetry=b1g - MO Center= -6.4D-13, -2.6D-13, 2.3D-16, r^2= 2.7D+00 + MO Center= 4.9D-12, 8.8D-14, 3.9D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 10.858070 1 H s 26 -10.858070 2 H s - 49 -10.858070 3 H s 72 10.858070 4 H s - 115 -6.376389 5 C d -2 161 -6.376389 6 C d -2 - 120 -5.327367 5 C d -2 166 -5.327367 6 C d -2 + 3 10.858075 1 H s 26 -10.858075 2 H s + 49 -10.858075 3 H s 72 10.858075 4 H s + 115 -6.376393 5 C d -2 161 -6.376393 6 C d -2 + 120 -5.327368 5 C d -2 166 -5.327368 6 C d -2 138 3.423476 5 C f 3 184 -3.423476 6 C f 3 - + Vector 159 Occ=0.000000D+00 E= 4.578625D+00 Symmetry=b2u - MO Center= 3.1D-12, -8.6D-12, 4.0D-16, r^2= 3.3D+00 + MO Center= -5.4D-12, -1.5D-13, -1.9D-17, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 119 5.016655 5 C d 2 165 -5.016655 6 C d 2 - 102 4.720309 5 C py 148 4.720309 6 C py - 105 -3.292775 5 C py 151 -3.292775 6 C py + 102 4.720310 5 C py 148 4.720310 6 C py + 105 -3.292777 5 C py 151 -3.292777 6 C py 9 2.879729 1 H py 32 2.879729 2 H py 55 2.879729 3 H py 78 2.879729 4 H py - + Vector 160 Occ=0.000000D+00 E= 4.594921D+00 Symmetry=ag - MO Center= 3.2D-13, 8.4D-12, -6.1D-18, r^2= 2.3D+00 + MO Center= 2.5D-13, 9.9D-14, 2.6D-18, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 4.473928 5 C s 142 4.473928 6 C s + 96 4.473930 5 C s 142 4.473930 6 C s 119 -2.006385 5 C d 2 165 -2.006385 6 C d 2 3 -1.970747 1 H s 26 -1.970747 2 H s 49 -1.970747 3 H s 72 -1.970747 4 H s 8 1.266642 1 H px 31 -1.266642 2 H px - + Vector 161 Occ=0.000000D+00 E= 4.613250D+00 Symmetry=b3g - MO Center= 9.1D-14, 2.1D-13, -7.3D-17, r^2= 1.8D+00 + MO Center= 9.8D-14, 3.4D-13, -7.6D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 1.816166 5 C pz 149 -1.816166 6 C pz @@ -2104,19 +2103,19 @@ 128 -0.992573 5 C f 0 174 0.992573 6 C f 0 130 -0.865607 5 C f 2 176 0.865607 6 C f 2 10 0.398757 1 H pz 33 0.398757 2 H pz - + Vector 162 Occ=0.000000D+00 E= 4.632655D+00 Symmetry=au - MO Center= -6.8D-14, 3.2D-15, 8.7D-17, r^2= 3.2D+00 + MO Center= 1.0D-12, 2.1D-14, 1.4D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.152198 1 H pz 33 -2.152198 2 H pz 56 -2.152198 3 H pz 79 2.152198 4 H pz 133 -1.925078 5 C f -2 179 -1.925078 6 C f -2 118 0.976198 5 C d 1 164 -0.976198 6 C d 1 - 123 -0.692179 5 C d 1 169 0.692179 6 C d 1 - + 123 -0.692180 5 C d 1 169 0.692180 6 C d 1 + Vector 163 Occ=0.000000D+00 E= 4.642340D+00 Symmetry=b1u - MO Center= 7.3D-15, -2.0D-13, 1.1D-16, r^2= 2.5D+00 + MO Center= 1.9D-14, -3.3D-13, 8.7D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 0.841165 5 C pz 149 0.841165 6 C pz @@ -2124,9 +2123,9 @@ 106 -0.607387 5 C pz 152 -0.607387 6 C pz 17 -0.577654 1 H d 1 40 0.577654 2 H d 1 63 -0.577654 3 H d 1 86 0.577654 4 H d 1 - + Vector 164 Occ=0.000000D+00 E= 4.739661D+00 Symmetry=b3g - MO Center= -4.0D-14, 7.2D-14, -2.9D-17, r^2= 3.2D+00 + MO Center= -1.1D-12, 8.1D-14, 4.0D-17, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 2.781296 5 C pz 152 -2.781296 6 C pz @@ -2134,29 +2133,29 @@ 10 -2.328247 1 H pz 33 -2.328247 2 H pz 56 2.328247 3 H pz 79 2.328247 4 H pz 137 1.696192 5 C f 2 183 -1.696192 6 C f 2 - + Vector 165 Occ=0.000000D+00 E= 4.844054D+00 Symmetry=b3u - MO Center= -3.0D-14, 1.0D-14, 2.0D-17, r^2= 3.2D+00 + MO Center= -3.4D-14, -9.5D-15, 1.4D-17, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 2.466469 5 C d -2 161 -2.466469 6 C d -2 - 138 2.331443 5 C f 3 184 2.331443 6 C f 3 + 138 2.331444 5 C f 3 184 2.331444 6 C f 3 9 -2.168979 1 H py 32 2.168979 2 H py 55 2.168979 3 H py 78 -2.168979 4 H py 2 -1.852195 1 H s 25 1.852195 2 H s - + Vector 166 Occ=0.000000D+00 E= 4.915557D+00 Symmetry=b2u - MO Center= 3.8D-13, 1.1D-13, 3.4D-17, r^2= 1.8D+00 + MO Center= -1.5D-13, 3.3D-14, 4.5D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 5.657354 5 C py 151 5.657354 6 C py - 102 3.656441 5 C py 148 3.656441 6 C py - 3 -3.597789 1 H s 26 -3.597789 2 H s - 49 3.597789 3 H s 72 3.597789 4 H s - 2 -2.577928 1 H s 25 -2.577928 2 H s - + 105 5.657348 5 C py 151 5.657348 6 C py + 102 3.656434 5 C py 148 3.656434 6 C py + 3 -3.597785 1 H s 26 -3.597785 2 H s + 49 3.597785 3 H s 72 3.597785 4 H s + 2 -2.577924 1 H s 25 -2.577924 2 H s + Vector 167 Occ=0.000000D+00 E= 4.918236D+00 Symmetry=b2g - MO Center= -1.6D-14, -2.4D-14, -3.1D-16, r^2= 2.3D+00 + MO Center= -2.4D-14, -1.2D-14, -2.1D-16, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 0.633956 5 C d 1 159 0.633956 6 C d 1 @@ -2164,39 +2163,39 @@ 17 0.558003 1 H d 1 40 0.558003 2 H d 1 63 0.558003 3 H d 1 86 0.558003 4 H d 1 13 -0.383052 1 H pz 36 0.383052 2 H pz - + Vector 168 Occ=0.000000D+00 E= 4.963900D+00 Symmetry=b1g - MO Center= -2.4D-12, -5.9D-14, -1.8D-16, r^2= 3.5D+00 + MO Center= -9.0D-14, 5.8D-13, -1.7D-16, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 27.090225 1 H s 26 -27.090225 2 H s - 49 -27.090225 3 H s 72 27.090225 4 H s - 120 -13.216868 5 C d -2 166 -13.216868 6 C d -2 + 3 27.090227 1 H s 26 -27.090227 2 H s + 49 -27.090227 3 H s 72 27.090227 4 H s + 120 -13.216870 5 C d -2 166 -13.216870 6 C d -2 11 -4.975404 1 H px 34 -4.975404 2 H px 57 4.975404 3 H px 80 4.975404 4 H px - + Vector 169 Occ=0.000000D+00 E= 4.975204D+00 Symmetry=ag - MO Center= 3.0D-14, 1.2D-13, -7.7D-18, r^2= 3.1D+00 + MO Center= 2.0D-13, 7.8D-14, 3.2D-18, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 6.650427 5 C s 142 6.650427 6 C s - 105 2.978329 5 C py 151 -2.978329 6 C py - 3 -2.274551 1 H s 26 -2.274551 2 H s - 49 -2.274551 3 H s 72 -2.274551 4 H s - 102 1.781763 5 C py 148 -1.781763 6 C py - + 96 6.650423 5 C s 142 6.650423 6 C s + 105 2.978328 5 C py 151 -2.978328 6 C py + 3 -2.274549 1 H s 26 -2.274549 2 H s + 49 -2.274549 3 H s 72 -2.274549 4 H s + 102 1.781762 5 C py 148 -1.781762 6 C py + Vector 170 Occ=0.000000D+00 E= 5.005542D+00 Symmetry=b3u - MO Center= -2.6D-13, -2.8D-13, 2.0D-16, r^2= 3.0D+00 + MO Center= -4.6D-13, -2.8D-13, 2.6D-16, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.589061 5 C f 3 184 2.589061 6 C f 3 8 2.356453 1 H px 31 2.356453 2 H px 54 2.356453 3 H px 77 2.356453 4 H px - 3 -2.101815 1 H s 26 2.101815 2 H s - 49 -2.101815 3 H s 72 2.101815 4 H s - + 3 -2.101816 1 H s 26 2.101816 2 H s + 49 -2.101816 3 H s 72 2.101816 4 H s + Vector 171 Occ=0.000000D+00 E= 5.154510D+00 Symmetry=b3g - MO Center= 8.7D-14, 5.0D-14, -5.1D-16, r^2= 2.4D+00 + MO Center= -1.3D-15, 5.3D-14, -2.1D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 1.679134 5 C d -1 162 1.679134 6 C d -1 @@ -2204,19 +2203,19 @@ 56 1.321449 3 H pz 79 1.321449 4 H pz 130 0.720961 5 C f 2 176 -0.720961 6 C f 2 103 0.664072 5 C pz 149 -0.664072 6 C pz - + Vector 172 Occ=0.000000D+00 E= 5.229639D+00 Symmetry=ag - MO Center= 9.6D-15, -1.7D-13, -3.6D-17, r^2= 2.5D+00 + MO Center= 2.8D-14, 5.0D-13, -1.5D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 4.498314 5 C s 142 4.498314 6 C s - 2 -2.052262 1 H s 25 -2.052262 2 H s - 48 -2.052262 3 H s 71 -2.052262 4 H s - 3 -1.871339 1 H s 26 -1.871339 2 H s - 49 -1.871339 3 H s 72 -1.871339 4 H s - + 96 4.498324 5 C s 142 4.498324 6 C s + 2 -2.052266 1 H s 25 -2.052266 2 H s + 48 -2.052266 3 H s 71 -2.052266 4 H s + 3 -1.871342 1 H s 26 -1.871342 2 H s + 49 -1.871342 3 H s 72 -1.871342 4 H s + Vector 173 Occ=0.000000D+00 E= 5.235511D+00 Symmetry=au - MO Center= -6.7D-14, 2.1D-14, 1.6D-15, r^2= 2.3D+00 + MO Center= -7.0D-14, 3.0D-14, -1.2D-17, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.097432 5 C f -2 172 1.097432 6 C f -2 @@ -2224,99 +2223,99 @@ 17 -0.567218 1 H d 1 40 -0.567218 2 H d 1 63 0.567218 3 H d 1 86 0.567218 4 H d 1 7 -0.499270 1 H pz 30 0.499270 2 H pz - + Vector 174 Occ=0.000000D+00 E= 5.238430D+00 Symmetry=b1g - MO Center= -2.0D-12, 2.5D-13, -1.6D-15, r^2= 3.0D+00 + MO Center= 7.0D-14, 3.3D-13, -2.3D-16, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 6.256655 1 H s 26 -6.256655 2 H s - 49 -6.256655 3 H s 72 6.256655 4 H s - 104 -4.497564 5 C px 150 4.497564 6 C px - 8 2.570840 1 H px 31 2.570840 2 H px - 54 -2.570840 3 H px 77 -2.570840 4 H px - + 3 6.256645 1 H s 26 -6.256645 2 H s + 49 -6.256645 3 H s 72 6.256645 4 H s + 104 -4.497559 5 C px 150 4.497559 6 C px + 8 2.570841 1 H px 31 2.570841 2 H px + 54 -2.570841 3 H px 77 -2.570841 4 H px + Vector 175 Occ=0.000000D+00 E= 5.304467D+00 Symmetry=b2u - MO Center= 1.6D-12, -1.5D-13, 1.4D-16, r^2= 3.0D+00 + MO Center= 4.5D-14, -3.3D-13, 1.8D-16, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 6.397572 5 C py 151 6.397572 6 C py + 105 6.397573 5 C py 151 6.397573 6 C py 3 -3.107374 1 H s 26 -3.107374 2 H s 49 3.107374 3 H s 72 3.107374 4 H s 119 -2.598275 5 C d 2 165 2.598275 6 C d 2 - 96 -2.345513 5 C s 142 2.345513 6 C s - + 96 -2.345514 5 C s 142 2.345514 6 C s + Vector 176 Occ=0.000000D+00 E= 5.642461D+00 Symmetry=b3u - MO Center= 1.6D-14, -4.1D-13, 1.4D-17, r^2= 2.5D+00 + MO Center= -1.1D-13, -2.5D-13, 9.0D-18, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 7.087769 5 C px 147 7.087769 6 C px - 2 -5.650632 1 H s 25 5.650632 2 H s - 48 -5.650632 3 H s 71 5.650632 4 H s - 3 -5.244333 1 H s 26 5.244333 2 H s - 49 -5.244333 3 H s 72 5.244333 4 H s - + 101 7.087770 5 C px 147 7.087770 6 C px + 2 -5.650633 1 H s 25 5.650633 2 H s + 48 -5.650633 3 H s 71 5.650633 4 H s + 3 -5.244334 1 H s 26 5.244334 2 H s + 49 -5.244334 3 H s 72 5.244334 4 H s + Vector 177 Occ=0.000000D+00 E= 5.700666D+00 Symmetry=ag - MO Center= -4.8D-14, -6.0D-13, 2.0D-17, r^2= 2.3D+00 + MO Center= 8.0D-14, -3.8D-15, 1.4D-17, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 4.560244 5 C s 142 4.560244 6 C s 2 -1.544304 1 H s 25 -1.544304 2 H s 48 -1.544304 3 H s 71 -1.544304 4 H s - 94 -1.468141 5 C s 140 -1.468141 6 C s + 94 -1.468142 5 C s 140 -1.468142 6 C s 117 -1.239658 5 C d 0 163 -1.239658 6 C d 0 - + Vector 178 Occ=0.000000D+00 E= 6.082796D+00 Symmetry=b2u - MO Center= -4.6D-14, 1.6D-13, 1.6D-17, r^2= 2.7D+00 + MO Center= 4.0D-14, 3.4D-14, 9.9D-18, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.609776 5 C py 148 5.609776 6 C py - 105 -4.936856 5 C py 151 -4.936856 6 C py - 119 3.562859 5 C d 2 165 -3.562859 6 C d 2 - 96 3.355656 5 C s 142 -3.355656 6 C s - 9 2.421341 1 H py 32 2.421341 2 H py - - Vector 179 Occ=0.000000D+00 E= 6.200929D+00 Symmetry=b3u - MO Center= -2.3D-13, -2.5D-12, 1.3D-17, r^2= 2.2D+00 + 102 5.609786 5 C py 148 5.609786 6 C py + 105 -4.936849 5 C py 151 -4.936849 6 C py + 119 3.562864 5 C d 2 165 -3.562864 6 C d 2 + 96 3.355648 5 C s 142 -3.355648 6 C s + 9 2.421343 1 H py 32 2.421343 2 H py + + Vector 179 Occ=0.000000D+00 E= 6.200928D+00 Symmetry=b3u + MO Center= 8.7D-14, 3.4D-12, 1.8D-17, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 6.989232 1 H s 25 -6.989232 2 H s 48 6.989232 3 H s 71 -6.989232 4 H s - 3 6.601183 1 H s 26 -6.601183 2 H s - 49 6.601183 3 H s 72 -6.601183 4 H s - 101 -6.243091 5 C px 147 -6.243091 6 C px - + 3 6.601184 1 H s 26 -6.601184 2 H s + 49 6.601184 3 H s 72 -6.601184 4 H s + 101 -6.243092 5 C px 147 -6.243092 6 C px + Vector 180 Occ=0.000000D+00 E= 6.287690D+00 Symmetry=b2u - MO Center= 1.2D-11, 8.1D-13, 2.9D-17, r^2= 2.1D+00 + MO Center= 5.5D-12, -4.4D-13, 2.7D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.573702 5 C py 148 13.573702 6 C py - 96 -11.120558 5 C s 142 11.120558 6 C s - 105 8.030663 5 C py 151 8.030663 6 C py - 119 6.712232 5 C d 2 165 -6.712232 6 C d 2 + 102 13.573700 5 C py 148 13.573700 6 C py + 96 -11.120563 5 C s 142 11.120563 6 C s + 105 8.030670 5 C py 151 8.030670 6 C py + 119 6.712231 5 C d 2 165 -6.712231 6 C d 2 2 -5.881740 1 H s 25 -5.881740 2 H s - + Vector 181 Occ=0.000000D+00 E= 6.376028D+00 Symmetry=b1g - MO Center= -1.2D-11, 2.6D-12, 4.6D-17, r^2= 2.5D+00 + MO Center= -5.5D-12, -2.2D-12, 3.1D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 10.835533 1 H s 26 -10.835533 2 H s - 49 -10.835533 3 H s 72 10.835533 4 H s - 104 -10.603716 5 C px 150 10.603716 6 C px + 3 10.835540 1 H s 26 -10.835540 2 H s + 49 -10.835540 3 H s 72 10.835540 4 H s + 104 -10.603720 5 C px 150 10.603720 6 C px 101 -9.825072 5 C px 147 9.825072 6 C px - 2 9.053382 1 H s 25 -9.053382 2 H s - + 2 9.053385 1 H s 25 -9.053385 2 H s + Vector 182 Occ=0.000000D+00 E= 6.599618D+00 Symmetry=b1g - MO Center= -2.9D-13, 2.7D-14, 4.0D-18, r^2= 2.0D+00 + MO Center= -1.9D-13, -1.1D-12, 6.3D-18, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 7.415255 1 H s 26 -7.415255 2 H s - 49 -7.415255 3 H s 72 7.415255 4 H s - 115 -3.756202 5 C d -2 161 -3.756202 6 C d -2 + 3 7.415252 1 H s 26 -7.415252 2 H s + 49 -7.415252 3 H s 72 7.415252 4 H s + 115 -3.756201 5 C d -2 161 -3.756201 6 C d -2 120 -3.686876 5 C d -2 166 -3.686876 6 C d -2 131 2.476598 5 C f 3 177 -2.476598 6 C f 3 - + Vector 183 Occ=0.000000D+00 E= 1.597797D+01 Symmetry=ag - MO Center= 6.2D-14, -1.0D-12, 4.7D-18, r^2= 1.9D+00 + MO Center= 5.3D-14, -2.2D-12, 9.5D-18, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.024965 5 C s 141 11.024965 6 C s @@ -2324,17 +2323,17 @@ 2 -3.062838 1 H s 25 -3.062838 2 H s 48 -3.062838 3 H s 71 -3.062838 4 H s 102 2.529519 5 C py 148 -2.529519 6 C py - + Vector 184 Occ=0.000000D+00 E= 1.635332D+01 Symmetry=b2u - MO Center= 5.5D-14, 8.9D-13, 1.3D-17, r^2= 1.3D+00 + MO Center= -1.1D-13, 1.9D-12, 1.5D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 28.216767 5 C s 142 -28.216767 6 C s - 105 -11.107658 5 C py 151 -11.107658 6 C py + 96 28.216766 5 C s 142 -28.216766 6 C s + 105 -11.107657 5 C py 151 -11.107657 6 C py 95 10.572236 5 C s 141 -10.572236 6 C s 93 5.791949 5 C s 139 -5.791949 6 C s 2 -4.282627 1 H s 25 -4.282627 2 H s - + center of mass -------------- @@ -2345,25 +2344,25 @@ 60.339693835094 0.000000000000 0.000000000000 0.000000000000 12.271679422553 0.000000000000 0.000000000000 0.000000000000 72.611373257647 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - - 2 2 0 0 -9.169716 -10.673058 -10.673058 12.176399 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + + 2 2 0 0 -9.169714 -10.673056 -10.673056 12.176399 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -9.087226 -25.061415 -25.061415 41.035604 + 2 0 2 0 -9.087223 -25.061414 -25.061414 41.035604 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -11.700160 -5.850080 -5.850080 0.000000 - + *********************** *** GW *** @@ -2376,93 +2375,93 @@ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 8.51282759E+00 1.000000 - + 2 S 1.87308912E+00 1.000000 - + 3 S 5.26184269E-01 1.000000 - + 4 S 2.89739899E-01 1.000000 - + 5 S 1.27194361E-01 1.000000 - + 6 P 2.37254916E+00 1.000000 - + 7 P 1.18040845E+00 1.000000 - + 8 P 6.03822042E-01 1.000000 - + 9 P 2.35512895E-01 1.000000 - + 10 D 1.80963732E+00 1.000000 - + 11 D 1.14397261E+00 1.000000 - + 12 D 4.36654051E-01 1.000000 - + 13 F 1.80630606E+00 1.000000 - + 14 F 2.52977878E-01 1.000000 - + C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 2.80556612E+02 1.000000 - + 2 S 6.02302472E+01 1.000000 - + 3 S 2.21166508E+01 1.000000 - + 4 S 6.86209329E+00 1.000000 - + 5 S 1.56225495E+00 1.000000 - + 6 S 9.12450455E-01 1.000000 - + 7 S 5.02749170E-01 1.000000 - + 8 S 2.15823487E-01 1.000000 - + 9 S 1.01536279E-01 1.000000 - + 10 P 2.42318652E+01 1.000000 - + 11 P 6.47645142E+00 1.000000 - + 12 P 2.12908847E+00 1.000000 - + 13 P 1.03756397E+00 1.000000 - + 14 P 5.49412750E-01 1.000000 - + 15 P 2.81526522E-01 1.000000 - + 16 P 1.15059544E-01 1.000000 - + 17 D 9.71898108E+00 1.000000 - + 18 D 3.03514750E+00 1.000000 - + 19 D 1.46777376E+00 1.000000 - + 20 D 5.73708279E-01 1.000000 - + 21 D 2.90555897E-01 1.000000 - + 22 D 1.48904560E-01 1.000000 - + 23 F 2.27562013E+00 1.000000 - + 24 F 1.19688989E+00 1.000000 - + 25 F 5.41574872E-01 1.000000 - + 26 F 2.01792770E-01 1.000000 - + 27 G 1.21661016E+00 1.000000 - + 28 G 4.35997529E-01 1.000000 - + Summary of "ri basis" -> "ri basis" (spherical) @@ -2473,39 +2472,42 @@ C aug-cc-pvtz-rifit 28 106 9s7p6d4f2g - + Memory Information ------------------ Available GA per process is 999.9 MBs Available stack per process is 500.0 MBs - Available heap per process is 499.9 MBs + Available heap per process is 243.5 MBs Peak memory in Initialization - Peak GA per process is 24.9 MBs + Peak GA per process is 14.2 MBs Peak stack per process is 0.5 MBs - Peak heap per process is 27.0 MBs + Peak heap per process is 16.0 MBs Memory not in MA per process 0.0 MBs Peak memory in AFF Calculation - Peak GA per process is 29.4 MBs + Peak GA per process is 16.8 MBs Peak stack per process is 15.1 MBs Peak heap per process is 0.0 MBs Memory not in MA per process 15.1 MBs - + Computing 2-center integrals Computing Inverse Cholesky factor Computing 3-center integrals + Transform ERIs + Distribute ERIs + Read inverse + Orthogonalize ERIs Computing V_xc ... - Local filesystem for scratch_dir - Grid_pts file = ./bse_ethene.gridpts.0 + Grid_pts file = ./ethene.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 3153419 + Max. records in memory = 5 Max. recs in file = 144750120 Computing Sigma_x - + *** G0W0 - + Computing RPA polarizability Solving quasiparticle equations @@ -2600,12 +2602,12 @@ @GW 86 37.656 0.004 @GW 87 37.668 0.002 @GW 88 38.841 0.002 -@GW 89 40.370 0.004 +@GW 89 40.370 0.003 @GW 90 40.034 0.005 @GW 91 40.783 0.002 @GW 92 41.208 0.005 @GW 93 42.710 0.003 -@GW 94 44.248 0.000 +@GW 94 44.248 0.001 @GW 95 44.900 0.004 @GW 96 46.329 0.002 @GW 97 46.208 0.003 @@ -2613,14 +2615,14 @@ @GW 99 46.328 0.004 @GW 100 47.943 0.002 @GW 101 48.480 0.004 -@GW 102 50.574 0.002 +@GW 102 50.574 0.001 @GW 103 50.783 0.004 @GW 104 53.785 0.004 -@GW 105 54.727 0.005 +@GW 105 54.727 0.004 @GW 106 54.776 0.004 @GW 107 54.869 0.004 -@GW 108 55.552 0.001 -@GW 109 56.475 0.002 +@GW 108 55.553 0.000 +@GW 109 56.474 0.002 @GW 110 58.897 0.003 @GW 111 59.890 0.002 @GW 112 60.789 0.003 @@ -2628,11 +2630,11 @@ @GW 114 64.610 0.000 @GW 115 66.654 0.004 @GW 116 68.185 0.004 -@GW 117 75.563 0.060 * -@GW 118 79.348 0.000 +@GW 117 75.381 0.374 * +@GW 118 79.348 0.001 @GW 119 79.072 0.002 -@GW 120 84.969 0.000 -@GW 121 86.150 0.001 +@GW 120 84.968 0.003 +@GW 121 86.150 0.000 @GW 122 85.664 0.005 @GW 123 85.157 0.000 @GW 124 86.161 0.000 @@ -2642,7 +2644,7 @@ @GW 128 91.709 0.000 @GW 129 92.308 0.003 @GW 130 94.369 0.004 -@GW 131 94.204 0.001 +@GW 131 94.206 0.003 @GW 132 95.320 0.000 @GW 133 97.466 0.001 @GW 134 98.867 0.001 @@ -2651,28 +2653,28 @@ @GW 137 99.825 0.004 @GW 138 101.821 0.003 @GW 139 101.738 0.001 -@GW 140 102.233 0.003 -@GW 141 106.126 0.000 +@GW 140 102.233 0.002 +@GW 141 106.123 0.005 @GW 142 106.142 0.000 -@GW 143 107.654 0.002 +@GW 143 107.653 0.001 @GW 144 108.844 0.000 -@GW 145 108.764 0.002 +@GW 145 108.765 0.000 @GW 146 111.399 0.000 @GW 147 112.052 0.002 -@GW 148 114.106 0.000 +@GW 148 114.104 0.005 @GW 149 114.669 0.000 @GW 150 115.326 0.002 -@GW 151 115.326 0.004 +@GW 151 115.325 0.005 @GW 152 118.278 0.004 @GW 153 121.519 0.004 -@GW 154 123.739 0.001 -@GW 155 122.163 0.004 +@GW 154 123.754 0.062 * +@GW 155 122.162 0.005 @GW 156 125.607 0.000 -@GW 157 124.789 0.003 -@GW 158 128.496 0.003 +@GW 157 124.790 0.002 +@GW 158 128.497 0.002 @GW 159 130.813 0.002 @GW 160 132.292 0.002 -@GW 161 132.414 0.003 +@GW 161 132.414 0.004 @GW 162 130.210 0.005 @GW 163 132.665 0.000 @GW 164 132.887 0.001 @@ -2681,27 +2683,27 @@ @GW 167 140.076 0.004 @GW 168 139.698 0.004 @GW 169 141.035 0.004 -@GW 170 142.671 0.001 +@GW 170 142.672 0.003 @GW 171 146.435 0.004 @GW 172 150.465 0.002 @GW 173 150.013 0.001 @GW 174 148.870 0.000 -@GW 175 149.633 0.004 -@GW 176 161.127 0.004 -@GW 177 162.436 0.004 -@GW 178 174.319 0.001 -@GW 179 176.590 0.003 -@GW 180 180.230 0.002 -@GW 181 181.783 0.001 -@GW 182 187.818 0.000 -@GW 183 447.672 0.004 -@GW 184 457.429 0.001 - +@GW 175 149.633 0.002 +@GW 176 161.129 0.001 +@GW 177 162.439 0.000 +@GW 178 174.320 0.002 +@GW 179 177.400 0.001 +@GW 180 180.230 0.003 +@GW 181 181.783 0.000 +@GW 182 189.764 0.004 +@GW 183 447.673 0.004 +@GW 184 457.429 0.000 + * Result did not converge - - + + *** G1W1 - + Computing RPA polarizability Solving quasiparticle equations @@ -2709,7 +2711,7 @@ State Energy (eV) Error (eV) ----------------------------------- @GW 1 -290.613 0.003 -@GW 2 -290.582 0.003 +@GW 2 -290.581 0.003 @GW 3 -24.406 0.003 @GW 4 -19.705 0.002 @GW 5 -16.450 0.005 @@ -2800,9 +2802,9 @@ @GW 90 40.675 0.002 @GW 91 40.654 0.003 @GW 92 41.707 0.005 -@GW 93 43.114 0.004 +@GW 93 43.113 0.004 @GW 94 43.625 0.002 -@GW 95 44.521 0.004 +@GW 95 44.522 0.004 @GW 96 46.284 0.005 @GW 97 46.173 0.003 @GW 98 46.949 0.003 @@ -2815,7 +2817,7 @@ @GW 105 54.172 0.005 @GW 106 55.383 0.001 @GW 107 55.092 0.005 -@GW 108 55.093 0.004 +@GW 108 55.094 0.004 @GW 109 55.997 0.004 @GW 110 58.845 0.004 @GW 111 59.437 0.004 @@ -2824,80 +2826,80 @@ @GW 114 64.344 0.005 @GW 115 67.061 0.002 @GW 116 69.187 0.002 -@GW 117 74.623 0.000 -@GW 118 79.871 0.005 +@GW 117 74.537 0.001 +@GW 118 79.872 0.004 @GW 119 79.457 0.005 -@GW 120 85.048 0.004 -@GW 121 86.178 0.005 +@GW 120 85.037 0.005 +@GW 121 86.177 0.005 @GW 122 87.003 0.004 @GW 123 86.620 0.002 @GW 124 87.531 0.004 @GW 125 89.132 0.000 @GW 126 90.633 0.002 -@GW 127 91.855 0.004 +@GW 127 91.857 0.004 @GW 128 91.928 0.002 -@GW 129 92.676 0.003 -@GW 130 95.936 0.000 -@GW 131 95.862 0.004 -@GW 132 95.919 0.005 +@GW 129 92.675 0.002 +@GW 130 95.932 0.004 +@GW 131 95.879 0.005 +@GW 132 95.919 0.004 @GW 133 98.167 0.002 -@GW 134 98.694 0.005 -@GW 135 98.003 0.004 -@GW 136 100.005 0.001 -@GW 137 100.842 0.005 -@GW 138 101.673 0.002 -@GW 139 101.989 0.005 -@GW 140 103.113 0.004 -@GW 141 106.586 0.002 -@GW 142 106.262 0.002 -@GW 143 108.153 0.001 -@GW 144 108.712 0.004 -@GW 145 109.361 0.003 -@GW 146 111.399 0.003 -@GW 147 112.450 0.004 -@GW 148 114.169 0.004 -@GW 149 114.613 0.004 -@GW 150 115.644 0.003 -@GW 151 115.965 0.004 -@GW 152 119.362 0.004 +@GW 134 98.709 0.004 +@GW 135 97.994 0.004 +@GW 136 100.004 0.002 +@GW 137 100.847 0.005 +@GW 138 101.673 0.004 +@GW 139 101.985 0.005 +@GW 140 103.111 0.004 +@GW 141 106.578 0.005 +@GW 142 106.260 0.004 +@GW 143 108.163 0.003 +@GW 144 108.703 0.004 +@GW 145 109.359 0.003 +@GW 146 111.399 0.002 +@GW 147 112.494 0.004 +@GW 148 114.151 0.004 +@GW 149 114.599 0.004 +@GW 150 115.640 0.002 +@GW 151 115.963 0.004 +@GW 152 119.365 0.005 @GW 153 121.744 0.004 -@GW 154 121.393 0.000 -@GW 155 121.845 0.004 -@GW 156 125.713 0.004 -@GW 157 125.512 0.005 -@GW 158 128.050 0.003 -@GW 159 130.712 0.005 -@GW 160 131.123 0.000 -@GW 161 131.969 0.004 -@GW 162 131.238 0.002 -@GW 163 133.432 0.000 -@GW 164 134.077 0.005 -@GW 165 137.648 0.001 -@GW 166 142.496 0.011 * -@GW 167 142.068 0.000 +@GW 154 121.444 0.003 +@GW 155 121.843 0.004 +@GW 156 125.698 0.004 +@GW 157 125.517 0.004 +@GW 158 128.051 0.003 +@GW 159 130.719 0.004 +@GW 160 131.126 0.002 +@GW 161 131.962 0.004 +@GW 162 131.239 0.002 +@GW 163 133.437 0.000 +@GW 164 134.113 0.004 +@GW 165 137.646 0.002 +@GW 166 142.485 0.059 * +@GW 167 142.065 0.005 @GW 168 140.660 0.005 -@GW 169 141.482 0.004 -@GW 170 143.148 0.000 -@GW 171 145.972 0.004 -@GW 172 150.493 0.004 -@GW 173 148.874 0.001 -@GW 174 147.965 0.005 -@GW 175 149.479 0.004 -@GW 176 161.369 0.004 -@GW 177 163.432 0.004 -@GW 178 174.040 0.004 -@GW 179 176.800 0.004 -@GW 180 179.927 0.003 -@GW 181 181.492 0.004 -@GW 182 188.012 0.004 -@GW 183 450.412 0.002 -@GW 184 459.349 0.004 - +@GW 169 141.484 0.002 +@GW 170 143.149 0.000 +@GW 171 145.970 0.004 +@GW 172 150.491 0.004 +@GW 173 148.870 0.004 +@GW 174 147.965 0.002 +@GW 175 149.480 0.004 +@GW 176 161.374 0.004 +@GW 177 163.436 0.001 +@GW 178 174.039 0.004 +@GW 179 176.818 0.004 +@GW 180 179.928 0.003 +@GW 181 181.504 0.004 +@GW 182 189.389 0.000 +@GW 183 450.394 0.001 +@GW 184 459.318 0.003 + * Result did not converge - - + + *** G2W2 - + Computing RPA polarizability Solving quasiparticle equations @@ -2997,7 +2999,7 @@ @GW 91 40.860 0.003 @GW 92 41.852 0.002 @GW 93 43.002 0.003 -@GW 94 43.779 0.004 +@GW 94 43.778 0.004 @GW 95 44.281 0.005 @GW 96 46.541 0.001 @GW 97 46.374 0.004 @@ -3016,81 +3018,81 @@ @GW 110 59.147 0.003 @GW 111 59.725 0.004 @GW 112 60.838 0.004 -@GW 113 62.044 0.004 +@GW 113 62.043 0.005 @GW 114 64.438 0.004 @GW 115 67.456 0.004 @GW 116 68.840 0.004 -@GW 117 74.466 0.004 -@GW 118 80.030 0.002 +@GW 117 74.350 0.005 +@GW 118 80.031 0.002 @GW 119 79.521 0.004 -@GW 120 85.077 0.005 -@GW 121 86.644 0.000 -@GW 122 87.302 0.004 +@GW 120 85.070 0.004 +@GW 121 86.643 0.000 +@GW 122 87.301 0.004 @GW 123 86.822 0.004 @GW 124 87.615 0.005 -@GW 125 88.890 0.004 +@GW 125 88.889 0.004 @GW 126 90.590 0.004 -@GW 127 91.622 0.002 +@GW 127 91.628 0.002 @GW 128 92.226 0.004 -@GW 129 93.033 0.004 -@GW 130 96.105 0.004 -@GW 131 96.263 0.005 -@GW 132 95.064 0.002 -@GW 133 98.136 0.003 -@GW 134 98.667 0.000 -@GW 135 98.132 0.004 -@GW 136 100.413 0.004 -@GW 137 100.972 0.004 -@GW 138 101.940 0.004 -@GW 139 102.253 0.000 -@GW 140 103.416 0.005 -@GW 141 106.484 0.003 -@GW 142 107.156 0.002 -@GW 143 108.409 0.004 -@GW 144 108.510 0.004 -@GW 145 109.724 0.003 -@GW 146 110.561 0.004 -@GW 147 112.564 0.002 -@GW 148 114.346 0.004 -@GW 149 114.936 0.004 -@GW 150 116.070 0.003 -@GW 151 116.587 0.004 -@GW 152 119.774 0.004 +@GW 129 93.037 0.004 +@GW 130 96.103 0.004 +@GW 131 96.256 0.003 +@GW 132 95.066 0.002 +@GW 133 98.132 0.003 +@GW 134 98.670 0.004 +@GW 135 98.131 0.005 +@GW 136 100.412 0.004 +@GW 137 100.981 0.005 +@GW 138 101.941 0.004 +@GW 139 103.138 0.001 +@GW 140 103.415 0.005 +@GW 141 106.479 0.003 +@GW 142 107.151 0.000 +@GW 143 108.414 0.000 +@GW 144 108.499 0.004 +@GW 145 109.723 0.003 +@GW 146 110.563 0.004 +@GW 147 112.553 0.003 +@GW 148 114.340 0.004 +@GW 149 114.935 0.004 +@GW 150 116.068 0.002 +@GW 151 116.585 0.004 +@GW 152 119.773 0.005 @GW 153 122.321 0.000 -@GW 154 121.134 0.005 -@GW 155 122.234 0.003 -@GW 156 125.369 0.004 -@GW 157 125.039 0.003 -@GW 158 128.480 0.005 -@GW 159 130.426 0.002 -@GW 160 131.327 0.004 -@GW 161 132.838 0.003 -@GW 162 131.401 0.004 -@GW 163 133.404 0.002 -@GW 164 134.135 0.002 -@GW 165 138.043 0.001 -@GW 166 142.311 0.005 -@GW 167 140.501 0.000 -@GW 168 140.919 0.004 -@GW 169 141.999 0.004 -@GW 170 142.746 0.004 -@GW 171 145.549 0.004 -@GW 172 150.493 0.003 -@GW 173 149.180 0.004 -@GW 174 148.083 0.004 -@GW 175 149.963 0.003 -@GW 176 160.814 0.004 -@GW 177 163.698 0.004 -@GW 178 174.204 0.004 -@GW 179 176.582 0.003 -@GW 180 179.940 0.005 -@GW 181 180.160 0.004 -@GW 182 188.795 0.001 -@GW 183 449.985 0.004 -@GW 184 459.989 0.003 - +@GW 154 121.207 0.004 +@GW 155 122.233 0.002 +@GW 156 125.350 0.004 +@GW 157 125.043 0.004 +@GW 158 128.482 0.005 +@GW 159 130.435 0.005 +@GW 160 131.328 0.004 +@GW 161 132.854 0.004 +@GW 162 131.399 0.005 +@GW 163 133.405 0.003 +@GW 164 134.086 0.002 +@GW 165 138.053 0.004 +@GW 166 142.318 0.005 +@GW 167 140.503 0.005 +@GW 168 140.915 0.003 +@GW 169 142.002 0.004 +@GW 170 142.738 0.004 +@GW 171 145.565 0.002 +@GW 172 150.487 0.002 +@GW 173 149.161 0.004 +@GW 174 148.090 0.004 +@GW 175 149.981 0.000 +@GW 176 160.818 0.005 +@GW 177 163.710 0.004 +@GW 178 174.194 0.004 +@GW 179 176.590 0.002 +@GW 180 179.939 0.004 +@GW 181 180.157 0.002 +@GW 182 188.808 0.000 +@GW 183 449.969 0.004 +@GW 184 459.400 0.005 + *** G3W3 - + Computing RPA polarizability Solving quasiparticle equations @@ -3100,7 +3102,7 @@ @GW 1 -292.106 0.000 @GW 2 -292.071 0.000 @GW 3 -24.604 0.000 -@GW 4 -19.820 0.000 +@GW 4 -19.819 0.000 @GW 5 -16.524 0.000 @GW 6 -15.034 0.000 @GW 7 -13.353 0.000 @@ -3174,7 +3176,7 @@ @GW 75 28.826 0.000 @GW 76 29.388 0.000 @GW 77 29.415 0.000 -@GW 78 30.005 0.000 +@GW 78 30.004 0.000 @GW 79 29.831 0.000 @GW 80 30.141 0.000 @GW 81 32.701 0.000 @@ -3189,8 +3191,8 @@ @GW 90 40.682 0.000 @GW 91 40.876 0.000 @GW 92 41.876 0.000 -@GW 93 43.022 0.000 -@GW 94 43.642 0.000 +@GW 93 43.021 0.000 +@GW 94 43.643 0.000 @GW 95 44.331 0.000 @GW 96 46.561 0.000 @GW 97 46.430 0.000 @@ -3204,86 +3206,86 @@ @GW 105 54.320 0.000 @GW 106 55.067 0.000 @GW 107 55.095 0.000 -@GW 108 55.295 0.000 +@GW 108 55.296 0.000 @GW 109 55.641 0.000 @GW 110 59.227 0.000 -@GW 111 59.753 0.000 +@GW 111 59.754 0.000 @GW 112 60.713 0.000 @GW 113 61.695 0.000 -@GW 114 64.097 0.000 +@GW 114 64.098 0.000 @GW 115 67.481 0.000 @GW 116 68.852 0.000 -@GW 117 74.331 0.000 +@GW 117 74.219 0.000 @GW 118 80.292 0.000 @GW 119 79.603 0.000 -@GW 120 85.071 0.000 -@GW 121 86.685 0.000 -@GW 122 87.308 0.000 +@GW 120 85.065 0.000 +@GW 121 86.684 0.000 +@GW 122 87.307 0.000 @GW 123 86.786 0.000 @GW 124 87.716 0.000 -@GW 125 88.996 0.000 +@GW 125 88.995 0.000 @GW 126 90.571 0.000 -@GW 127 91.695 0.000 +@GW 127 91.693 0.000 @GW 128 92.339 0.000 -@GW 129 93.154 0.000 -@GW 130 95.969 0.000 -@GW 131 96.261 0.000 -@GW 132 95.293 0.000 -@GW 133 98.208 0.000 -@GW 134 98.693 0.000 -@GW 135 98.204 0.000 -@GW 136 100.319 0.000 -@GW 137 100.915 0.000 -@GW 138 102.058 0.000 -@GW 139 102.201 0.000 -@GW 140 103.551 0.000 -@GW 141 106.844 0.000 -@GW 142 106.841 0.000 -@GW 143 108.976 0.000 -@GW 144 108.352 0.000 -@GW 145 109.724 0.000 -@GW 146 110.363 0.000 -@GW 147 112.534 0.000 -@GW 148 114.548 0.000 -@GW 149 114.964 0.000 -@GW 150 116.033 0.000 -@GW 151 116.794 0.000 -@GW 152 119.768 0.000 -@GW 153 121.781 0.000 -@GW 154 121.327 0.000 -@GW 155 121.967 0.000 -@GW 156 125.462 0.000 -@GW 157 125.082 0.000 -@GW 158 128.752 0.000 -@GW 159 130.741 0.000 -@GW 160 131.537 0.000 -@GW 161 133.167 0.000 -@GW 162 131.416 0.000 -@GW 163 133.102 0.000 -@GW 164 133.970 0.000 -@GW 165 138.151 0.000 -@GW 166 142.607 0.000 -@GW 167 140.699 0.000 -@GW 168 140.882 0.000 -@GW 169 141.547 0.000 -@GW 170 142.735 0.000 -@GW 171 145.837 0.000 -@GW 172 150.269 0.000 -@GW 173 149.300 0.000 -@GW 174 148.204 0.000 -@GW 175 149.996 0.000 -@GW 176 160.067 0.000 -@GW 177 162.205 0.000 -@GW 178 174.561 0.000 -@GW 179 176.678 0.000 -@GW 180 179.333 0.000 -@GW 181 180.017 0.000 -@GW 182 188.345 0.000 -@GW 183 450.171 0.000 -@GW 184 459.749 0.000 - +@GW 129 93.155 0.000 +@GW 130 95.966 0.000 +@GW 131 96.292 0.000 +@GW 132 95.292 0.000 +@GW 133 98.207 0.000 +@GW 134 98.694 0.000 +@GW 135 98.194 0.000 +@GW 136 100.327 0.000 +@GW 137 100.947 0.000 +@GW 138 102.059 0.000 +@GW 139 103.426 0.000 +@GW 140 103.550 0.000 +@GW 141 106.836 0.000 +@GW 142 106.833 0.000 +@GW 143 108.978 0.000 +@GW 144 108.343 0.000 +@GW 145 109.723 0.000 +@GW 146 110.365 0.000 +@GW 147 112.532 0.000 +@GW 148 114.547 0.000 +@GW 149 114.969 0.000 +@GW 150 116.032 0.000 +@GW 151 116.793 0.000 +@GW 152 119.771 0.000 +@GW 153 121.779 0.000 +@GW 154 121.373 0.000 +@GW 155 121.968 0.000 +@GW 156 125.433 0.000 +@GW 157 125.085 0.000 +@GW 158 128.750 0.000 +@GW 159 130.764 0.000 +@GW 160 131.534 0.000 +@GW 161 133.166 0.000 +@GW 162 131.414 0.000 +@GW 163 133.106 0.000 +@GW 164 133.959 0.000 +@GW 165 138.155 0.000 +@GW 166 142.267 0.000 +@GW 167 140.702 0.000 +@GW 168 140.878 0.000 +@GW 169 141.586 0.000 +@GW 170 142.765 0.000 +@GW 171 145.835 0.000 +@GW 172 150.291 0.000 +@GW 173 149.298 0.000 +@GW 174 148.211 0.000 +@GW 175 150.010 0.000 +@GW 176 160.064 0.000 +@GW 177 162.209 0.000 +@GW 178 174.554 0.000 +@GW 179 176.702 0.000 +@GW 180 179.318 0.000 +@GW 181 180.031 0.000 +@GW 182 188.352 0.000 +@GW 183 450.134 0.000 +@GW 184 459.741 0.000 + *** G4W4 - + Computing RPA polarizability Solving quasiparticle equations @@ -3292,8 +3294,8 @@ ----------------------------------- @GW 1 -292.165 0.000 @GW 2 -292.129 0.000 -@GW 3 -24.607 0.000 -@GW 4 -19.821 0.000 +@GW 3 -24.606 0.000 +@GW 4 -19.820 0.000 @GW 5 -16.524 0.000 @GW 6 -15.035 0.000 @GW 7 -13.353 0.000 @@ -3337,7 +3339,7 @@ @GW 45 13.713 0.000 @GW 46 14.830 0.000 @GW 47 15.056 0.000 -@GW 48 15.393 0.000 +@GW 48 15.394 0.000 @GW 49 16.546 0.000 @GW 50 18.397 0.000 @GW 51 18.987 0.000 @@ -3354,7 +3356,7 @@ @GW 62 24.067 0.000 @GW 63 24.105 0.000 @GW 64 24.756 0.000 -@GW 65 24.389 0.000 +@GW 65 24.390 0.000 @GW 66 24.994 0.000 @GW 67 26.024 0.000 @GW 68 25.786 0.000 @@ -3369,7 +3371,7 @@ @GW 77 29.417 0.000 @GW 78 30.006 0.000 @GW 79 29.818 0.000 -@GW 80 30.140 0.000 +@GW 80 30.141 0.000 @GW 81 32.701 0.000 @GW 82 33.816 0.000 @GW 83 33.990 0.000 @@ -3383,7 +3385,7 @@ @GW 91 40.877 0.000 @GW 92 41.879 0.000 @GW 93 43.025 0.000 -@GW 94 43.620 0.000 +@GW 94 43.621 0.000 @GW 95 44.337 0.000 @GW 96 46.551 0.000 @GW 97 46.436 0.000 @@ -3397,112 +3399,112 @@ @GW 105 54.327 0.000 @GW 106 55.077 0.000 @GW 107 55.101 0.000 -@GW 108 55.280 0.000 +@GW 108 55.281 0.000 @GW 109 55.638 0.000 -@GW 110 59.228 0.000 +@GW 110 59.229 0.000 @GW 111 59.775 0.000 @GW 112 60.709 0.000 -@GW 113 61.712 0.000 -@GW 114 64.090 0.000 +@GW 113 61.711 0.000 +@GW 114 64.091 0.000 @GW 115 67.501 0.000 @GW 116 68.801 0.000 -@GW 117 74.300 0.000 -@GW 118 80.323 0.000 -@GW 119 79.603 0.000 -@GW 120 85.087 0.000 -@GW 121 86.706 0.000 -@GW 122 87.375 0.000 +@GW 117 74.201 0.000 +@GW 118 80.324 0.000 +@GW 119 79.604 0.000 +@GW 120 85.081 0.000 +@GW 121 86.705 0.000 +@GW 122 87.376 0.000 @GW 123 86.811 0.000 @GW 124 87.715 0.000 -@GW 125 89.019 0.000 +@GW 125 89.018 0.000 @GW 126 90.594 0.000 -@GW 127 91.745 0.000 -@GW 128 92.342 0.000 -@GW 129 93.203 0.000 -@GW 130 96.000 0.000 -@GW 131 96.404 0.000 +@GW 127 91.741 0.000 +@GW 128 92.344 0.000 +@GW 129 93.204 0.000 +@GW 130 95.998 0.000 +@GW 131 96.461 0.000 @GW 132 95.308 0.000 -@GW 133 98.210 0.000 -@GW 134 98.659 0.000 -@GW 135 98.258 0.000 -@GW 136 100.342 0.000 -@GW 137 101.125 0.000 -@GW 138 102.096 0.000 -@GW 139 102.320 0.000 -@GW 140 103.550 0.000 -@GW 141 106.864 0.000 -@GW 142 106.835 0.000 -@GW 143 108.942 0.000 -@GW 144 108.298 0.000 +@GW 133 98.209 0.000 +@GW 134 98.662 0.000 +@GW 135 98.253 0.000 +@GW 136 100.353 0.000 +@GW 137 101.116 0.000 +@GW 138 102.095 0.000 +@GW 139 103.487 0.000 +@GW 140 103.548 0.000 +@GW 141 106.858 0.000 +@GW 142 106.830 0.000 +@GW 143 108.946 0.000 +@GW 144 108.291 0.000 @GW 145 109.777 0.000 -@GW 146 110.429 0.000 -@GW 147 112.585 0.000 -@GW 148 114.420 0.000 -@GW 149 114.926 0.000 +@GW 146 110.431 0.000 +@GW 147 112.586 0.000 +@GW 148 114.421 0.000 +@GW 149 114.929 0.000 @GW 150 116.050 0.000 -@GW 151 116.808 0.000 -@GW 152 119.741 0.000 -@GW 153 121.330 0.000 -@GW 154 121.380 0.000 -@GW 155 121.964 0.000 -@GW 156 125.443 0.000 -@GW 157 125.082 0.000 -@GW 158 128.683 0.000 -@GW 159 130.752 0.000 -@GW 160 131.672 0.000 -@GW 161 133.128 0.000 -@GW 162 131.438 0.000 -@GW 163 133.163 0.000 -@GW 164 134.000 0.000 -@GW 165 138.192 0.000 -@GW 166 142.399 0.000 -@GW 167 140.724 0.000 -@GW 168 140.797 0.000 -@GW 169 141.540 0.000 -@GW 170 142.456 0.000 -@GW 171 145.813 0.000 -@GW 172 150.311 0.000 -@GW 173 149.329 0.000 -@GW 174 148.478 0.000 -@GW 175 149.931 0.000 -@GW 176 160.612 0.000 -@GW 177 162.182 0.000 +@GW 151 116.806 0.000 +@GW 152 119.745 0.000 +@GW 153 121.329 0.000 +@GW 154 121.440 0.000 +@GW 155 121.967 0.000 +@GW 156 125.421 0.000 +@GW 157 125.099 0.000 +@GW 158 128.673 0.000 +@GW 159 130.758 0.000 +@GW 160 131.664 0.000 +@GW 161 133.129 0.000 +@GW 162 131.437 0.000 +@GW 163 133.162 0.000 +@GW 164 133.996 0.000 +@GW 165 138.200 0.000 +@GW 166 142.277 0.000 +@GW 167 140.742 0.000 +@GW 168 140.814 0.000 +@GW 169 141.563 0.000 +@GW 170 142.485 0.000 +@GW 171 145.817 0.000 +@GW 172 150.347 0.000 +@GW 173 149.330 0.000 +@GW 174 148.401 0.000 +@GW 175 149.959 0.000 +@GW 176 160.630 0.000 +@GW 177 162.188 0.000 @GW 178 174.572 0.000 -@GW 179 176.572 0.000 -@GW 180 179.689 0.000 -@GW 181 180.155 0.000 -@GW 182 188.186 0.000 -@GW 183 450.296 0.000 -@GW 184 459.811 0.000 - +@GW 179 176.620 0.000 +@GW 180 179.647 0.000 +@GW 181 180.115 0.000 +@GW 182 188.264 0.000 +@GW 183 450.236 0.000 +@GW 184 459.774 0.000 + GW Timing Statistics ------------------------ Init. : 0.1s - ERIs : 1.4s + ERIs : 0.6s Distr.: 0.1s - Vxc : 1.2s + Vxc : 0.3s Sigma_x : 0.0s - RPA : 1.9s - Wmn : 14.8s - Sigma_c : 4.5s - GW total: 24.1s - + RPA : 1.1s + Wmn : 2.6s + Sigma_c : 1.1s + GW total: 6.2s + + + Task times cpu: 9.5s wall: 9.5s + - Task times cpu: 34.7s wall: 34.7s - - NWChem Input Module ------------------- - - - + + + NWChem BSE Module ----------------- - - + + ethene BSE - - + + *********************** *** BSE *** @@ -3512,7 +3514,11 @@ Computing 2-center integrals Computing Inverse Cholesky factor Computing 3-center integrals - + Transform ERIs + Distribute ERIs + Read inverse + Orthogonalize ERIs + 12 smallest diagonals (eV) ------------------------------------ No. Spin Occ Vir Irrep Diag @@ -3529,271 +3535,261 @@ 10 1 8 18 b1u 10.067 11 1 8 19 b2g 10.128 12 1 7 10 b1g 10.149 - + -------------------------------- Iter Ntrials Nconv Res -------------------------------- - 1 48 0 0.13832 - 2 60 0 0.60137E-01 - 3 72 0 0.41801E-01 - 4 84 0 0.16463E-01 - 5 96 0 0.40767E-02 - 6 108 2 0.53944E-03 - 7 116 12 0.31233E-04 - + 1 48 0 0.13829 + 2 60 0 0.60130E-01 + 3 72 0 0.41802E-01 + 4 84 0 0.16459E-01 + 5 96 0 0.40756E-02 + 6 106 2 0.53951E-03 + 7 110 12 0.31237E-04 + ---------------------------------------------------------------------------- - Root 1 singlet b1u 0.246690829 a.u. 6.7128 eV + Root 1 singlet b1u 0.246691089 a.u. 6.7128 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z 0.63468 - Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.0662469958 + Transition Moments X -0.00000 Y 0.00000 Z 0.63468 + Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 + Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0662477913 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0662469958 - + Total Oscillator Strength 0.0662477913 + + Exciton norm = 1.0007 sigma_e = 2.9290 Angstrom sigma_h = 1.2335 Angstrom |d_h->e| = 0.0000 Angstrom d_exc = 3.1763 Angstrom - d_CD1 = 1.6955 Angstrom - d_CD2 = -2.0812 Angstrom - d_CD3 = 3.1763 Angstrom + d_CD = -2.0812 Angstrom Pearson C.C. = 0.0016 - + Occ. 8 b1u --- Virt. 10 ag 0.88787 X - Occ. 8 b1u --- Virt. 15 ag 0.22657 X + Occ. 8 b1u --- Virt. 15 ag 0.22656 X Occ. 8 b1u --- Virt. 18 ag -0.37636 X Occ. 8 b1u --- Virt. 20 ag -0.07921 X Occ. 8 b1u --- Virt. 36 ag 0.10264 X ---------------------------------------------------------------------------- - Root 2 singlet b2g 0.266803183 a.u. 7.2601 eV + Root 2 singlet b2g 0.266803497 a.u. 7.2601 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY 0.00000 XZ 1.11296 - Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 + Transition Moments X -0.00000 Y -0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ 1.11297 + Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000001253 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0000001253 - + + Exciton norm = 1.0002 sigma_e = 3.0882 Angstrom sigma_h = 1.2374 Angstrom |d_h->e| = 0.0000 Angstrom d_exc = 3.3252 Angstrom - d_CD1 = 1.8509 Angstrom - d_CD2 = -2.1628 Angstrom - d_CD3 = 3.3252 Angstrom + d_CD = -2.1628 Angstrom Pearson C.C. = 0.0015 - - Occ. 7 b1g --- Virt. 9 b3g -0.10350 X + + Occ. 7 b1g --- Virt. 9 b3g -0.10351 X Occ. 8 b1u --- Virt. 12 b3u -0.84740 X Occ. 8 b1u --- Virt. 19 b3u 0.47037 X Occ. 8 b1u --- Virt. 23 b3u -0.16114 X - Occ. 8 b1u --- Virt. 30 b3u -0.08589 X + Occ. 8 b1u --- Virt. 30 b3u -0.08590 X Occ. 8 b1u --- Virt. 33 b3u -0.11947 X ---------------------------------------------------------------------------- - Root 3 singlet b2u 0.270263223 a.u. 7.3542 eV + Root 3 singlet b2u 0.270263287 a.u. 7.3542 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -1.31671 Z -0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 - Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.3123747953 + Transition Moments X 0.00000 Y 1.31671 Z -0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.3123747752 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.3123747953 - + Total Oscillator Strength 0.3123747752 + + Exciton norm = 1.0800 sigma_e = 1.5911 Angstrom sigma_h = 1.2393 Angstrom |d_h->e| = 0.0000 Angstrom d_exc = 2.0824 Angstrom - d_CD1 = 0.3518 Angstrom - d_CD2 = -1.4152 Angstrom - d_CD3 = 2.0824 Angstrom + d_CD = -1.4152 Angstrom Pearson C.C. = -0.0682 - - Occ. 4 b2u --- Virt. 10 ag -0.05533 X - Occ. 4 b2u --- Virt. 18 ag 0.05131 X - Occ. 5 b3u --- Virt. 21 b1g 0.05017 X - Occ. 6 ag --- Virt. 29 b2u -0.06125 X - Occ. 6 ag --- Virt. 47 b2u 0.06305 X - Occ. 7 b1g --- Virt. 12 b3u 0.05128 X - Occ. 7 b1g --- Virt. 23 b3u -0.07452 X - Occ. 7 b1g --- Virt. 39 b3u 0.06555 X - Occ. 8 b1u --- Virt. 9 b3g 0.97902 X - Occ. 8 b1u --- Virt. 9 b3g -0.16835 Y - Occ. 8 b1u --- Virt. 17 b3g -0.18241 X - Occ. 8 b1u --- Virt. 17 b3g 0.06693 Y + + Occ. 4 b2u --- Virt. 10 ag 0.05533 X + Occ. 4 b2u --- Virt. 18 ag -0.05131 X + Occ. 5 b3u --- Virt. 21 b1g -0.05017 X + Occ. 6 ag --- Virt. 29 b2u 0.06125 X + Occ. 6 ag --- Virt. 47 b2u -0.06305 X + Occ. 7 b1g --- Virt. 12 b3u -0.05129 X + Occ. 7 b1g --- Virt. 23 b3u 0.07452 X + Occ. 7 b1g --- Virt. 39 b3u -0.06555 X + Occ. 8 b1u --- Virt. 9 b3g -0.97902 X + Occ. 8 b1u --- Virt. 9 b3g 0.16835 Y + Occ. 8 b1u --- Virt. 17 b3g 0.18241 X + Occ. 8 b1u --- Virt. 17 b3g -0.06693 Y ---------------------------------------------------------------------------- - Root 4 singlet b3g 0.273729091 a.u. 7.4485 eV + Root 4 singlet b3g 0.273729174 a.u. 7.4486 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 + Transition Moments X -0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 Transition Moments YY -0.00000 YZ 1.29703 ZZ -0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000001837 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0000001837 - + + Exciton norm = 1.0008 sigma_e = 3.3930 Angstrom sigma_h = 1.2340 Angstrom |d_h->e| = 0.0000 Angstrom d_exc = 3.6079 Angstrom - d_CD1 = 2.1589 Angstrom - d_CD2 = -2.3135 Angstrom - d_CD3 = 3.6079 Angstrom + d_CD = -2.3135 Angstrom Pearson C.C. = 0.0021 - - Occ. 8 b1u --- Virt. 11 b2u -0.88474 X + + Occ. 8 b1u --- Virt. 11 b2u -0.88475 X Occ. 8 b1u --- Virt. 16 b2u 0.39648 X Occ. 8 b1u --- Virt. 22 b2u -0.20810 X Occ. 8 b1u --- Virt. 29 b2u -0.08008 X - Occ. 8 b1u --- Virt. 38 b2u 0.07409 X + Occ. 8 b1u --- Virt. 38 b2u 0.07408 X ---------------------------------------------------------------------------- - Root 5 singlet b2g 0.298861532 a.u. 8.1324 eV + Root 5 singlet b2g 0.298859271 a.u. 8.1324 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ 0.75346 - Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 + Transition Moments X -0.00000 Y 0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.75346 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000000807 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0000000807 - + + Exciton norm = 1.0022 sigma_e = 1.4814 Angstrom sigma_h = 1.5298 Angstrom |d_h->e| = 0.0000 Angstrom d_exc = 2.1066 Angstrom - d_CD1 = 0.0484 Angstrom - d_CD2 = -1.5056 Angstrom - d_CD3 = 2.1066 Angstrom + d_CD = -1.5056 Angstrom Pearson C.C. = 0.0214 - + Occ. 7 b1g --- Virt. 9 b3g -0.94829 X Occ. 7 b1g --- Virt. 17 b3g 0.27644 X Occ. 7 b1g --- Virt. 32 b3g -0.08680 X - Occ. 8 b1u --- Virt. 12 b3u 0.11511 X + Occ. 8 b1u --- Virt. 12 b3u 0.11512 X ---------------------------------------------------------------------------- - Root 6 singlet ag 0.317192467 a.u. 8.6312 eV + Root 6 singlet ag 0.317192549 a.u. 8.6312 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z -0.00000 - Transition Moments XX 0.22177 XY 0.00000 XZ -0.00000 + Transition Moments X -0.00000 Y 0.00000 Z -0.00000 + Transition Moments XX 0.22176 XY 0.00000 XZ -0.00000 Transition Moments YY 0.03261 YZ 0.00000 ZZ 3.26434 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000005590 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0000005590 - + + Exciton norm = 1.0018 sigma_e = 3.3411 Angstrom sigma_h = 1.2395 Angstrom |d_h->e| = 0.0000 Angstrom d_exc = 3.5464 Angstrom - d_CD1 = 2.1016 Angstrom - d_CD2 = -2.2903 Angstrom - d_CD3 = 3.5464 Angstrom + d_CD = -2.2903 Angstrom Pearson C.C. = 0.0148 - - Occ. 5 b3u --- Virt. 19 b3u -0.05100 X + + Occ. 5 b3u --- Virt. 19 b3u -0.05101 X Occ. 6 ag --- Virt. 10 ag -0.06000 X Occ. 7 b1g --- Virt. 13 b1g 0.05381 X Occ. 7 b1g --- Virt. 21 b1g 0.06258 X Occ. 8 b1u --- Virt. 14 b1u -0.97987 X Occ. 8 b1u --- Virt. 28 b1u 0.10411 X ---------------------------------------------------------------------------- - Root 7 singlet au 0.322627265 a.u. 8.7791 eV + Root 7 singlet au 0.322627078 a.u. 8.7791 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Transition Moments X -0.00000 Y 0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0000000000 - - sigma_e = 4.2573 Angstrom + + Exciton norm = 1.0001 + sigma_e = 4.2572 Angstrom sigma_h = 1.2334 Angstrom |d_h->e| = 0.0000 Angstrom d_exc = 4.4313 Angstrom - d_CD1 = 3.0238 Angstrom - d_CD2 = -2.7454 Angstrom - d_CD3 = 4.4313 Angstrom + d_CD = -2.7453 Angstrom Pearson C.C. = 0.0008 - + Occ. 8 b1u --- Virt. 13 b1g -0.90699 X - Occ. 8 b1u --- Virt. 21 b1g -0.39990 X - Occ. 8 b1u --- Virt. 31 b1g 0.10950 X + Occ. 8 b1u --- Virt. 21 b1g -0.39989 X + Occ. 8 b1u --- Virt. 31 b1g 0.10951 X Occ. 8 b1u --- Virt. 42 b1g -0.06040 X ---------------------------------------------------------------------------- - Root 8 singlet b1u 0.325922724 a.u. 8.8688 eV + Root 8 singlet b1u 0.325922951 a.u. 8.8688 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z 0.06747 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.00000 - Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.0009891618 + Transition Moments X 0.00000 Y -0.00000 Z -0.06747 + Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0009890180 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0009891618 - + Total Oscillator Strength 0.0009890180 + + Exciton norm = 1.0001 sigma_e = 3.5269 Angstrom sigma_h = 1.2333 Angstrom |d_h->e| = 0.0000 Angstrom d_exc = 3.7352 Angstrom - d_CD1 = 2.2936 Angstrom - d_CD2 = -2.3801 Angstrom - d_CD3 = 3.7352 Angstrom + d_CD = -2.3801 Angstrom Pearson C.C. = 0.0010 - - Occ. 8 b1u --- Virt. 10 ag 0.28119 X - Occ. 8 b1u --- Virt. 15 ag -0.89452 X - Occ. 8 b1u --- Virt. 20 ag 0.23583 X - Occ. 8 b1u --- Virt. 26 ag 0.23849 X - Occ. 8 b1u --- Virt. 40 ag 0.05194 X + + Occ. 8 b1u --- Virt. 10 ag -0.28119 X + Occ. 8 b1u --- Virt. 15 ag 0.89452 X + Occ. 8 b1u --- Virt. 20 ag -0.23582 X + Occ. 8 b1u --- Virt. 26 ag -0.23849 X + Occ. 8 b1u --- Virt. 40 ag -0.05195 X ---------------------------------------------------------------------------- - Root 9 singlet b3g 0.342962161 a.u. 9.3325 eV + Root 9 singlet b3g 0.342961771 a.u. 9.3325 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.00000 + Transition Moments X -0.00000 Y 0.00000 Z 0.00000 Transition Moments XX 0.00000 XY 0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ -0.97606 ZZ -0.00000 + Transition Moments YY 0.00000 YZ 0.97607 ZZ -0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000002047 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0000002047 - + + Exciton norm = 1.0018 sigma_e = 1.4402 Angstrom sigma_h = 1.2713 Angstrom |d_h->e| = 0.0000 Angstrom d_exc = 1.9205 Angstrom - d_CD1 = 0.1690 Angstrom - d_CD2 = -1.3557 Angstrom - d_CD3 = 1.9205 Angstrom + d_CD = -1.3557 Angstrom Pearson C.C. = 0.0005 - - Occ. 3 ag --- Virt. 9 b3g -0.06803 X - Occ. 6 ag --- Virt. 9 b3g 0.93871 X - Occ. 6 ag --- Virt. 17 b3g -0.29390 X - Occ. 6 ag --- Virt. 32 b3g 0.10846 X - Occ. 8 b1u --- Virt. 11 b2u -0.07229 X - Occ. 8 b1u --- Virt. 25 b2u -0.06362 X + + Occ. 3 ag --- Virt. 9 b3g 0.06802 X + Occ. 6 ag --- Virt. 9 b3g -0.93871 X + Occ. 6 ag --- Virt. 17 b3g 0.29390 X + Occ. 6 ag --- Virt. 32 b3g -0.10846 X + Occ. 8 b1u --- Virt. 11 b2u 0.07229 X + Occ. 8 b1u --- Virt. 25 b2u 0.06362 X ---------------------------------------------------------------------------- - Root 10 singlet b1g 0.346396714 a.u. 9.4259 eV + Root 10 singlet b1g 0.346394566 a.u. 9.4259 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z 0.00000 - Transition Moments XX -0.00000 XY -2.72617 XZ 0.00000 - Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY -2.72617 XZ -0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000016450 + Electric Quadrupole 0.0000016449 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0000016450 - + Total Oscillator Strength 0.0000016449 + + Exciton norm = 1.0015 sigma_e = 2.9369 Angstrom sigma_h = 1.5327 Angstrom |d_h->e| = 0.0000 Angstrom d_exc = 3.1898 Angstrom - d_CD1 = 1.4042 Angstrom - d_CD2 = -2.2348 Angstrom - d_CD3 = 3.1898 Angstrom + d_CD = -2.2348 Angstrom Pearson C.C. = 0.0889 - + Occ. 5 b3u --- Virt. 11 b2u 0.07827 X Occ. 7 b1g --- Virt. 10 ag -0.88448 X Occ. 7 b1g --- Virt. 15 ag -0.21120 X @@ -3801,68 +3797,66 @@ Occ. 7 b1g --- Virt. 20 ag 0.07213 X Occ. 7 b1g --- Virt. 36 ag -0.09602 X ---------------------------------------------------------------------------- - Root 11 singlet b1u 0.360291669 a.u. 9.8040 eV + Root 11 singlet b1u 0.360291828 a.u. 9.8040 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z 0.77728 - Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 - Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.1451179233 + Transition Moments X 0.00000 Y -0.00000 Z -0.77727 + Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 + Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.1451145008 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.1451179233 - - sigma_e = 3.1945 Angstrom + Total Oscillator Strength 0.1451145008 + + Exciton norm = 1.0019 + sigma_e = 3.1946 Angstrom sigma_h = 1.2363 Angstrom |d_h->e| = 0.0000 Angstrom d_exc = 3.4171 Angstrom - d_CD1 = 1.9583 Angstrom - d_CD2 = -2.2154 Angstrom - d_CD3 = 3.4171 Angstrom + d_CD = -2.2154 Angstrom Pearson C.C. = 0.0072 - - Occ. 4 b2u --- Virt. 9 b3g 0.09239 X - Occ. 8 b1u --- Virt. 10 ag 0.22833 X - Occ. 8 b1u --- Virt. 15 ag 0.27760 X - Occ. 8 b1u --- Virt. 18 ag 0.51978 X - Occ. 8 b1u --- Virt. 20 ag 0.74490 X - Occ. 8 b1u --- Virt. 26 ag -0.09443 X - Occ. 8 b1u --- Virt. 36 ag -0.11740 X - Occ. 8 b1u --- Virt. 37 ag -0.08516 X + + Occ. 4 b2u --- Virt. 9 b3g -0.09238 X + Occ. 8 b1u --- Virt. 10 ag -0.22833 X + Occ. 8 b1u --- Virt. 15 ag -0.27760 X + Occ. 8 b1u --- Virt. 18 ag -0.51979 X + Occ. 8 b1u --- Virt. 20 ag -0.74490 X + Occ. 8 b1u --- Virt. 26 ag 0.09443 X + Occ. 8 b1u --- Virt. 36 ag 0.11741 X + Occ. 8 b1u --- Virt. 37 ag 0.08516 X ---------------------------------------------------------------------------- - Root 12 singlet b2g 0.370793810 a.u. 10.0898 eV + Root 12 singlet b2g 0.370794261 a.u. 10.0898 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY 0.00000 XZ 0.48223 - Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 + Transition Moments X -0.00000 Y -0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ 0.48226 + Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000000631 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0000000631 - + + Exciton norm = 1.0003 sigma_e = 4.1986 Angstrom sigma_h = 1.2343 Angstrom |d_h->e| = 0.0000 Angstrom d_exc = 4.3754 Angstrom - d_CD1 = 2.9643 Angstrom - d_CD2 = -2.7164 Angstrom - d_CD3 = 4.3754 Angstrom + d_CD = -2.7164 Angstrom Pearson C.C. = 0.0007 - - Occ. 7 b1g --- Virt. 9 b3g -0.05231 X - Occ. 8 b1u --- Virt. 12 b3u -0.48003 X + + Occ. 7 b1g --- Virt. 9 b3g -0.05230 X + Occ. 8 b1u --- Virt. 12 b3u -0.48002 X Occ. 8 b1u --- Virt. 19 b3u -0.61254 X - Occ. 8 b1u --- Virt. 23 b3u 0.57752 X - Occ. 8 b1u --- Virt. 30 b3u 0.07043 X - Occ. 8 b1u --- Virt. 33 b3u 0.20775 X + Occ. 8 b1u --- Virt. 23 b3u 0.57753 X + Occ. 8 b1u --- Virt. 30 b3u 0.07044 X + Occ. 8 b1u --- Virt. 33 b3u 0.20774 X Occ. 8 b1u --- Virt. 39 b3u -0.09137 X - Task times cpu: 45.6s wall: 45.6s - - + Task times cpu: 12.7s wall: 12.7s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -3876,18 +3870,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 29 62 + maximum number of blocks 30 62 current total bytes 0 0 - maximum total bytes 59924336 43735224 - maximum total K-bytes 59925 43736 - maximum total M-bytes 60 44 - - + maximum total bytes 316535072 43735224 + maximum total K-bytes 316536 43736 + maximum total M-bytes 317 44 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, @@ -3913,7 +3907,7 @@ MA usage statistics: "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 - + AUTHORS ------- E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, @@ -3937,4 +3931,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 80.7s wall: 80.7s + Total times cpu: 22.6s wall: 22.6s diff --git a/QA/tests/cdft_jarv1/cdft_jarv1.out b/QA/tests/cdft_jarv1/cdft_jarv1.out index c0ce3234a5..008522a277 100644 --- a/QA/tests/cdft_jarv1/cdft_jarv1.out +++ b/QA/tests/cdft_jarv1/cdft_jarv1.out @@ -1,27 +1,26 @@ - argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/cdft_jarv1/cdft_jarv1.nw - NWChem w/ OpenMP: maximum threads = 1 + argument 1 = cdft_jarv1.nw - - - Northwest Computational Chemistry Package (NWChem) 7.3.1 - -------------------------------------------------------- - - + + + Northwest Computational Chemistry Package (NWChem) 6.5 + ------------------------------------------------------ + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2025 + + Copyright (c) 1994-2013 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -37,21 +36,20 @@ Job information --------------- - hostname = mica - program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem - date = Mon Jan 26 22:55:17 2026 + hostname = we22708 + program = /home/edo/nwchem/bin/LINUX64/nwchem + date = Tue Jul 28 14:59:19 2015 - compiled = Mon_Jan_26_20:52:02_2026 - source = /data/edo/nwchem/nwchem_libstdcpp-error - nwchem branch = 7.3.1 - nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 - ga revision = 5.9.2 - use scalapack = T - input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/cdft_jarv1/cdft_jarv1.nw + compiled = Tue_Jul_28_14:49:19_2015 + source = /home/edo/nwchem + nwchem branch = Development + nwchem revision = 21047 + ga revision = 10576 + input = cdft_jarv1.nw prefix = cdft456. data base = ./cdft456.db status = startup - nproc = 4 + nproc = 2 time left = -1s @@ -59,40 +57,40 @@ Memory information ------------------ - heap = 26214396 doubles = 200.0 Mbytes - stack = 26214401 doubles = 200.0 Mbytes - global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857597 doubles = 800.0 Mbytes + heap = 13107196 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428797 doubles = 400.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + C2F4 C2H4 with displacement: 04.00 Angstroms -------------------------------------------- Scaling coordinates for geometry "molA" by 1.889725989 (inverse scale = 0.529177249) - - + + Geometry "molA" -> "" --------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.00000000 0.00000000 0.66349300 @@ -101,13 +99,13 @@ 4 H 1.0000 0.00000000 -0.92250300 1.23644600 5 H 1.0000 0.00000000 -0.92250300 -1.23644600 6 H 1.0000 0.00000000 0.92250300 -1.23644600 - + Atomic Mass ----------- - + C 12.000000 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 33.4090553162 @@ -116,8 +114,8 @@ X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + XYZ format geometry ------------------- 6 @@ -128,7 +126,7 @@ H 0.00000000 -0.92250300 1.23644600 H 0.00000000 -0.92250300 -1.23644600 H 0.00000000 0.92250300 -1.23644600 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -171,15 +169,13 @@ ------ auto-z ------ - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + + Geometry "molB" -> " " ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.00000000 0.66090500 0.00000000 @@ -188,13 +184,13 @@ 4 F 9.0000 -1.10386600 1.38673200 0.00000000 5 F 9.0000 -1.10386600 -1.38673200 0.00000000 6 F 9.0000 1.10386600 -1.38673200 0.00000000 - + Atomic Mass ----------- - + C 12.000000 F 18.998400 - + Effective nuclear repulsion energy (a.u.) 243.9912930599 @@ -203,26 +199,26 @@ X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D2h Group number 26 Group order 8 No. of unique centers 2 - + Symmetry unique atoms - + 1 3 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.32181 @@ -238,10 +234,10 @@ 11 Bend 5 2 6 113.34762 12 Torsion 3 1 2 5 180.00000 13 Torsion 3 1 2 6 0.00000 - 14 Torsion 4 1 2 5 0.00000 + 14 Torsion 4 1 2 5 -0.00000 15 Torsion 4 1 2 6 180.00000 - - + + XYZ format geometry ------------------- 6 @@ -252,7 +248,7 @@ F -1.10386600 1.38673200 0.00000000 F -1.10386600 -1.38673200 0.00000000 F 1.10386600 -1.38673200 0.00000000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -290,13 +286,13 @@ Scaling coordinates for geometry "molAB" by 1.889725989 (inverse scale = 0.529177249) - - + + Geometry "molAB" -> " " -------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -3.00000000 0.00000000 0.66349300 @@ -311,14 +307,14 @@ 10 F 9.0000 1.00000000 -1.10386600 1.38673200 11 F 9.0000 1.00000000 -1.10386600 -1.38673200 12 F 9.0000 1.00000000 1.10386600 -1.38673200 - + Atomic Mass ----------- - + C 12.000000 H 1.007825 F 18.998400 - + Effective nuclear repulsion energy (a.u.) 370.3203156624 @@ -326,9 +322,9 @@ ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000000 0.0000000000 0.0000000000 - - + 0.0000000000 0.0000000000 0.0000000000 + + XYZ format geometry ------------------- 12 @@ -345,7 +341,7 @@ F 1.00000000 -1.10386600 1.38673200 F 1.00000000 -1.10386600 -1.38673200 F 1.00000000 1.10386600 -1.38673200 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -399,14 +395,14 @@ * 6-31++G* on all atoms - + NWChem DFT Module ----------------- - - + + C2F4 C2H4 with displacement: 04.00 Angstroms - - + + Basis "ao basis" -> "ao basis" (cartesian) ----- C (Carbon) @@ -419,25 +415,25 @@ 1 S 2.92101550E+01 0.232184 1 S 9.28666300E+00 0.467941 1 S 3.16392700E+00 0.362312 - + 2 S 7.86827240E+00 -0.119332 2 S 1.88128850E+00 -0.160854 2 S 5.44249300E-01 1.143456 - + 3 P 7.86827240E+00 0.068999 3 P 1.88128850E+00 0.316424 3 P 5.44249300E-01 0.744308 - + 4 S 1.68714400E-01 1.000000 - + 5 P 1.68714400E-01 1.000000 - + 6 S 4.38000000E-02 1.000000 - + 7 P 4.38000000E-02 1.000000 - + 8 D 8.00000000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -445,11 +441,11 @@ 1 S 1.87311370E+01 0.033495 1 S 2.82539370E+00 0.234727 1 S 6.40121700E-01 0.813757 - + 2 S 1.61277800E-01 1.000000 - + 3 S 3.60000000E-02 1.000000 - + Summary of "ao basis" -> "ao basis" (cartesian) @@ -471,7 +467,7 @@ Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -483,13 +479,13 @@ Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 + Maximum number of iterations: 30 AO basis - number of functions: 50 number of shells: 28 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- B3LYP Method XC Potential @@ -498,7 +494,7 @@ Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -511,36 +507,36 @@ Grid pruning is: on Number of quadrature shells: 278 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters + dE off: 2 iters 30 iters 30 iters + - Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 + - Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -77.32218861 - + Non-variational initial energy ------------------------------ @@ -549,15 +545,14 @@ 2-e energy = 56.142476 HOMO = -0.347627 LUMO = -0.005667 - - Time after variat. SCF: 0.3 - Time prior to 1st pass: 0.3 - Local filesystem for scratch_dir + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 Integral file = ./cdft456.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 590439 - No. of bits per label = 8 No. of bits per value = 64 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 14 Max. records in file = 94999998 + No. of bits per label = 8 No. of bits per value = 64 #quartets = 8.260D+04 #integrals = 4.081D+05 #direct = 0.0% #cached =100.0% @@ -565,1000 +560,533 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Local filesystem for scratch_dir Grid_pts file = ./cdft456.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 3148758 + Max. records in memory = 23 Max. recs in file = 506625431 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.47 25474444 - Stack Space remaining (MW): 26.21 26213772 + Heap Space remaining (MW): 5.61 5612876 + Stack Space remaining (MW): 13.11 13106572 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -78.5726873201 -1.12D+02 4.18D-03 5.51D-02 0.4 + d= 0,ls=0.0,diis 1 -78.5726896354 -1.12D+02 4.18D-03 5.51D-02 0.7 4.18D-03 5.51D-02 - d= 0,ls=0.0,diis 2 -78.5923114480 -1.96D-02 1.10D-03 1.83D-03 0.5 + d= 0,ls=0.0,diis 2 -78.5923133013 -1.96D-02 1.10D-03 1.83D-03 1.1 1.10D-03 1.83D-03 - d= 0,ls=0.0,diis 3 -78.5927810902 -4.70D-04 4.33D-04 8.58D-04 0.6 - 4.33D-04 8.58D-04 - d= 0,ls=0.0,diis 4 -78.5932200637 -4.39D-04 7.55D-05 2.60D-05 0.8 - 7.55D-05 2.60D-05 - d= 0,ls=0.0,diis 5 -78.5932348060 -1.47D-05 7.35D-06 5.40D-08 0.9 - 7.35D-06 5.40D-08 - d= 0,ls=0.0,diis 6 -78.5932348370 -3.11D-08 5.77D-07 1.07D-10 1.0 - 5.77D-07 1.07D-10 + d= 0,ls=0.0,diis 3 -78.5927830042 -4.70D-04 4.34D-04 8.58D-04 1.5 + 4.34D-04 8.58D-04 + d= 0,ls=0.0,diis 4 -78.5932220707 -4.39D-04 7.61D-05 2.60D-05 1.8 + 7.61D-05 2.60D-05 + d= 0,ls=0.0,diis 5 -78.5932368105 -1.47D-05 7.67D-06 5.40D-08 2.2 + 7.67D-06 5.40D-08 + d= 0,ls=0.0,diis 6 -78.5932368416 -3.11D-08 5.89D-07 1.07D-10 2.6 + 5.89D-07 1.07D-10 - Total DFT energy = -78.593234837020 - One electron energy = -170.290417078545 - Coulomb energy = 70.567927013227 - Exchange-Corr. energy = -12.279800087903 + Total DFT energy = -78.593236841586 + One electron energy = -170.290410105637 + Coulomb energy = 70.567919763846 + Exchange-Corr. energy = -12.279801815996 Nuclear repulsion energy = 33.409055316202 - Numeric. integr. density = 16.000001168481 + Numeric. integr. density = 16.000000249538 + + Total iterative time = 2.4s - Total iterative time = 0.7s - DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.019406D+01 - MO Center= 9.4D-17, 2.2D-15, -5.6D-07, r^2= 4.7D-01 + MO Center= -2.4D-14, 1.4D-13, -5.2D-07, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.701859 1 C s 20 0.701859 2 C s - 2 0.034816 1 C s 21 0.034816 2 C s - + Vector 2 Occ=1.000000D+00 E=-1.019313D+01 - MO Center= 1.6D-16, 1.4D-15, 5.6D-07, r^2= 4.7D-01 + MO Center= -2.4D-14, -7.9D-14, 5.2D-07, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.702148 1 C s 20 -0.702148 2 C s - 2 0.035377 1 C s 21 -0.035377 2 C s - - Vector 3 Occ=1.000000D+00 E=-7.665737D-01 - MO Center= 5.9D-14, 6.0D-13, -1.0D-09, r^2= 1.1D+00 + + Vector 3 Occ=1.000000D+00 E=-7.665741D-01 + MO Center= -2.2D-11, -3.1D-10, -4.9D-10, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.311129 1 C s 21 0.311129 2 C s 6 0.235306 1 C s 25 0.235306 2 C s 1 -0.160830 1 C s 20 -0.160830 2 C s - 5 -0.103354 1 C pz 24 0.103354 2 C pz - 39 0.083721 3 H s 42 0.083721 4 H s - - Vector 4 Occ=1.000000D+00 E=-5.860664D-01 - MO Center= 2.0D-14, 2.7D-13, -3.1D-10, r^2= 2.1D+00 + + Vector 4 Occ=1.000000D+00 E=-5.860665D-01 + MO Center= 3.5D-11, 2.3D-09, 5.0D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.247937 1 C s 21 -0.247937 2 C s - 6 0.244495 1 C s 25 -0.244495 2 C s + 6 0.244494 1 C s 25 -0.244494 2 C s 5 0.172898 1 C pz 24 0.172898 2 C pz - 39 0.146623 3 H s 42 0.146623 4 H s - 45 -0.146623 5 H s 48 -0.146623 6 H s - - Vector 5 Occ=1.000000D+00 E=-4.746348D-01 - MO Center= 6.5D-15, -1.8D-12, -2.3D-09, r^2= 1.9D+00 + + Vector 5 Occ=1.000000D+00 E=-4.746346D-01 + MO Center= -1.0D-11, -2.4D-09, 1.4D-10, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.333589 1 C py 23 0.333589 2 C py + 4 0.333588 1 C py 23 0.333588 2 C py 39 0.156492 3 H s 42 -0.156492 4 H s 45 -0.156492 5 H s 48 0.156492 6 H s - 8 0.123059 1 C py 27 0.123059 2 C py - 40 0.095178 3 H s 43 -0.095178 4 H s - - Vector 6 Occ=1.000000D+00 E=-4.269945D-01 - MO Center= 5.2D-15, 1.1D-12, 1.3D-09, r^2= 1.7D+00 + + Vector 6 Occ=1.000000D+00 E=-4.269947D-01 + MO Center= -1.2D-11, 3.0D-09, -1.1D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.416237 1 C pz 24 -0.416237 2 C pz - 9 0.137123 1 C pz 28 -0.137123 2 C pz - 39 0.126447 3 H s 42 0.126447 4 H s - 45 0.126447 5 H s 48 0.126447 6 H s - 40 0.096303 3 H s 43 0.096303 4 H s - - Vector 7 Occ=1.000000D+00 E=-3.613721D-01 - MO Center= 4.3D-15, -3.1D-13, 2.3D-09, r^2= 2.4D+00 + + Vector 7 Occ=1.000000D+00 E=-3.613720D-01 + MO Center= 1.1D-11, -3.1D-09, -2.7D-10, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.310652 1 C py 23 -0.310652 2 C py + 4 0.310651 1 C py 23 -0.310651 2 C py 39 0.197878 3 H s 42 -0.197878 4 H s 45 0.197878 5 H s 48 -0.197878 6 H s - 40 0.174320 3 H s 43 -0.174320 4 H s - 46 0.174320 5 H s 49 -0.174320 6 H s - - Vector 8 Occ=1.000000D+00 E=-2.785573D-01 - MO Center= 4.3D-15, -5.9D-14, -6.7D-10, r^2= 1.5D+00 + 40 0.174319 3 H s 43 -0.174319 4 H s + 46 0.174319 5 H s 49 -0.174319 6 H s + + Vector 8 Occ=1.000000D+00 E=-2.785576D-01 + MO Center= -4.5D-12, 1.2D-11, -3.6D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.402869 1 C px 22 0.402869 2 C px 7 0.251944 1 C px 26 0.251944 2 C px - 11 0.053506 1 C px 30 0.053506 2 C px - 16 -0.028957 1 C dxz 35 0.028957 2 C dxz - - Vector 9 Occ=0.000000D+00 E=-6.488733D-03 - MO Center= 1.5D-13, -4.1D-14, 9.4D-10, r^2= 3.8D+00 + + Vector 9 Occ=0.000000D+00 E=-6.488993D-03 + MO Center= -6.6D-11, 7.8D-12, 8.0D-10, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.780263 1 C px 30 -0.780263 2 C px + 11 0.780260 1 C px 30 -0.780260 2 C px 7 0.448433 1 C px 26 -0.448433 2 C px 3 0.371226 1 C px 22 -0.371226 2 C px - 16 0.042795 1 C dxz 35 0.042795 2 C dxz - - Vector 10 Occ=0.000000D+00 E= 3.608151D-04 - MO Center= 3.3D-13, 2.9D-11, -6.1D-09, r^2= 1.3D+01 + + Vector 10 Occ=0.000000D+00 E= 3.643263D-04 + MO Center= -7.2D-10, 2.0D-09, -1.9D-09, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.461587 1 C s 29 1.461587 2 C s - 41 -0.998969 3 H s 44 -0.998969 4 H s - 47 -0.998969 5 H s 50 -0.998969 6 H s - 13 0.334506 1 C pz 32 -0.334506 2 C pz - 6 0.257034 1 C s 25 0.257034 2 C s - - Vector 11 Occ=0.000000D+00 E= 1.858093D-02 - MO Center= 1.0D-13, 1.9D-11, 5.4D-09, r^2= 1.6D+01 + 10 1.461357 1 C s 29 1.461357 2 C s + 41 -0.998872 3 H s 44 -0.998872 4 H s + 47 -0.998872 5 H s 50 -0.998872 6 H s + 13 0.334446 1 C pz 32 -0.334446 2 C pz + 6 0.257072 1 C s 25 0.257072 2 C s + + Vector 11 Occ=0.000000D+00 E= 1.858703D-02 + MO Center= -4.3D-11, 3.1D-09, 1.6D-09, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.768202 1 C s 29 -3.768202 2 C s - 41 -1.575249 3 H s 44 -1.575249 4 H s - 47 1.575249 5 H s 50 1.575249 6 H s - 6 0.410692 1 C s 25 -0.410692 2 C s - 13 -0.166247 1 C pz 32 -0.166247 2 C pz - - Vector 12 Occ=0.000000D+00 E= 2.182516D-02 - MO Center= 5.2D-16, -2.9D-11, -2.5D-09, r^2= 1.5D+01 + 10 3.768987 1 C s 29 -3.768987 2 C s + 41 -1.574838 3 H s 44 -1.574838 4 H s + 47 1.574838 5 H s 50 1.574838 6 H s + 6 0.410701 1 C s 25 -0.410701 2 C s + 13 -0.166865 1 C pz 32 -0.166865 2 C pz + + Vector 12 Occ=0.000000D+00 E= 2.183303D-02 + MO Center= 4.2D-15, -2.9D-09, -7.9D-10, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.943534 3 H s 44 -1.943534 4 H s - 47 -1.943534 5 H s 50 1.943534 6 H s - 12 -0.723165 1 C py 31 -0.723165 2 C py - 40 0.149158 3 H s 43 -0.149158 4 H s - 46 -0.149158 5 H s 49 0.149158 6 H s - - Vector 13 Occ=0.000000D+00 E= 5.558566D-02 - MO Center= 2.1D-16, 6.8D-12, 2.7D-09, r^2= 2.0D+01 + 41 1.943109 3 H s 44 -1.943109 4 H s + 47 -1.943109 5 H s 50 1.943109 6 H s + 12 -0.722868 1 C py 31 -0.722868 2 C py + + Vector 13 Occ=0.000000D+00 E= 5.561000D-02 + MO Center= 2.8D-13, -2.8D-09, 1.2D-09, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 5.104435 3 H s 44 -5.104435 4 H s - 47 5.104435 5 H s 50 -5.104435 6 H s - 12 -3.557589 1 C py 31 3.557589 2 C py - 8 -0.243278 1 C py 27 0.243278 2 C py - 40 0.230390 3 H s 43 -0.230390 4 H s - - Vector 14 Occ=0.000000D+00 E= 6.930774D-02 - MO Center= 1.4D-13, -6.2D-15, -2.0D-09, r^2= 9.4D+00 + 41 5.101920 3 H s 44 -5.101920 4 H s + 47 5.101920 5 H s 50 -5.101920 6 H s + 12 -3.554548 1 C py 31 3.554548 2 C py + 8 -0.243195 1 C py 27 0.243195 2 C py + 40 0.230164 3 H s 43 -0.230164 4 H s + + Vector 14 Occ=0.000000D+00 E= 6.930768D-02 + MO Center= -3.2D-10, 9.0D-13, -1.8D-09, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.601858 1 C px 30 0.601858 2 C px - 7 -0.233430 1 C px 26 -0.233430 2 C px + 7 -0.233429 1 C px 26 -0.233429 2 C px 3 -0.157222 1 C px 22 -0.157222 2 C px - - Vector 15 Occ=0.000000D+00 E= 8.311000D-02 - MO Center= -1.8D-13, 3.7D-12, -8.2D-10, r^2= 1.1D+01 + + Vector 15 Occ=0.000000D+00 E= 8.311044D-02 + MO Center= 6.4D-10, 1.2D-11, -1.6D-09, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.801031 1 C pz 32 -1.801031 2 C pz - 10 1.316728 1 C s 29 1.316728 2 C s - 41 -0.527569 3 H s 44 -0.527569 4 H s - 47 -0.527569 5 H s 50 -0.527569 6 H s - 6 0.307080 1 C s 25 0.307080 2 C s - - Vector 16 Occ=0.000000D+00 E= 1.288129D-01 - MO Center= -1.9D-11, -1.2D-11, -3.7D-09, r^2= 1.6D+01 + 13 1.801008 1 C pz 32 -1.801008 2 C pz + 10 1.316610 1 C s 29 1.316610 2 C s + 41 -0.527523 3 H s 44 -0.527523 4 H s + 47 -0.527523 5 H s 50 -0.527523 6 H s + 6 0.307102 1 C s 25 0.307102 2 C s + + Vector 16 Occ=0.000000D+00 E= 1.288273D-01 + MO Center= -8.2D-09, 2.6D-10, 1.2D-09, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 28.716555 1 C s 29 -28.716555 2 C s - 13 -11.309726 1 C pz 32 -11.309726 2 C pz - 41 3.660194 3 H s 44 3.660194 4 H s - 47 -3.660194 5 H s 50 -3.660194 6 H s - 6 0.236434 1 C s 25 -0.236434 2 C s - + 10 28.724697 1 C s 29 -28.724697 2 C s + 13 -11.311449 1 C pz 32 -11.311449 2 C pz + 41 3.659771 3 H s 44 3.659771 4 H s + 47 -3.659771 5 H s 50 -3.659771 6 H s + 6 0.236288 1 C s 25 -0.236288 2 C s + Vector 17 Occ=0.000000D+00 E= 1.289415D-01 - MO Center= 1.9D-11, -2.1D-14, 1.8D-09, r^2= 1.0D+01 + MO Center= 8.1D-09, 3.3D-12, 1.4D-09, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.006088 1 C px 30 -2.006088 2 C px - 7 -0.493827 1 C px 26 0.493827 2 C px + 11 2.006089 1 C px 30 -2.006089 2 C px + 7 -0.493825 1 C px 26 0.493825 2 C px 3 -0.269808 1 C px 22 0.269808 2 C px - - Vector 18 Occ=0.000000D+00 E= 1.349018D-01 - MO Center= -2.4D-13, 1.1D-11, 3.2D-09, r^2= 1.2D+01 + + Vector 18 Occ=0.000000D+00 E= 1.349121D-01 + MO Center= 2.2D-10, 1.6D-10, -1.2D-09, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.580399 1 C s 29 4.580399 2 C s - 41 -1.890040 3 H s 44 -1.890040 4 H s - 47 -1.890040 5 H s 50 -1.890040 6 H s - 13 0.851439 1 C pz 32 -0.851439 2 C pz - 40 -0.460341 3 H s 43 -0.460341 4 H s - - Vector 19 Occ=0.000000D+00 E= 1.488214D-01 - MO Center= 9.3D-16, -1.0D-11, -3.0D-09, r^2= 1.4D+01 + 10 4.580450 1 C s 29 4.580450 2 C s + 41 -1.890061 3 H s 44 -1.890061 4 H s + 47 -1.890061 5 H s 50 -1.890061 6 H s + 13 0.851478 1 C pz 32 -0.851478 2 C pz + 40 -0.460425 3 H s 43 -0.460425 4 H s + + Vector 19 Occ=0.000000D+00 E= 1.488441D-01 + MO Center= 5.4D-13, 5.1D-09, -1.5D-09, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 3.734953 3 H s 44 -3.734953 4 H s - 47 -3.734953 5 H s 50 3.734953 6 H s - 12 -2.510314 1 C py 31 -2.510314 2 C py - 8 0.386578 1 C py 27 0.386578 2 C py - 4 0.202458 1 C py 23 0.202458 2 C py - - Vector 20 Occ=0.000000D+00 E= 1.638197D-01 - MO Center= -5.5D-14, -6.1D-11, -1.4D-09, r^2= 1.3D+01 + 41 3.734995 3 H s 44 -3.734995 4 H s + 47 -3.734995 5 H s 50 3.734995 6 H s + 12 -2.510226 1 C py 31 -2.510226 2 C py + 8 0.386623 1 C py 27 0.386623 2 C py + 4 0.202473 1 C py 23 0.202473 2 C py + + Vector 20 Occ=0.000000D+00 E= 1.638292D-01 + MO Center= 6.4D-11, -8.7D-10, 5.6D-10, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 27.306554 1 C s 29 -27.306554 2 C s - 13 -5.838727 1 C pz 32 -5.838727 2 C pz - 41 -1.620151 3 H s 44 -1.620151 4 H s - 47 1.620151 5 H s 50 1.620151 6 H s - 6 -0.781635 1 C s 25 0.781635 2 C s - - Vector 21 Occ=0.000000D+00 E= 1.837465D-01 - MO Center= 7.3D-16, 5.1D-11, 2.3D-09, r^2= 1.6D+01 + 10 27.297631 1 C s 29 -27.297631 2 C s + 13 -5.835297 1 C pz 32 -5.835297 2 C pz + 41 -1.621263 3 H s 44 -1.621263 4 H s + 47 1.621263 5 H s 50 1.621263 6 H s + 6 -0.781799 1 C s 25 0.781799 2 C s + + Vector 21 Occ=0.000000D+00 E= 1.837931D-01 + MO Center= 9.2D-14, 1.1D-09, 6.4D-10, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 9.439697 1 C py 31 -9.439697 2 C py - 41 -8.104327 3 H s 44 8.104327 4 H s - 47 -8.104327 5 H s 50 8.104327 6 H s - 40 -0.231650 3 H s 43 0.231650 4 H s - 46 -0.231650 5 H s 49 0.231650 6 H s - - Vector 22 Occ=0.000000D+00 E= 1.840718D-01 - MO Center= -7.0D-14, -1.3D-11, 1.4D-09, r^2= 6.1D+00 + 12 9.439456 1 C py 31 -9.439456 2 C py + 41 -8.104858 3 H s 44 8.104857 4 H s + 47 -8.104858 5 H s 50 8.104857 6 H s + 40 -0.231367 3 H s 43 0.231368 4 H s + 46 -0.231367 5 H s 49 0.231368 6 H s + + Vector 22 Occ=0.000000D+00 E= 1.840727D-01 + MO Center= 1.8D-10, 2.4D-08, 1.3D-09, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.462243 1 C s 25 1.462243 2 C s - 40 -1.183620 3 H s 43 -1.183620 4 H s - 46 -1.183620 5 H s 49 -1.183620 6 H s - 9 0.660654 1 C pz 28 -0.660654 2 C pz - 10 -0.520184 1 C s 29 -0.520184 2 C s - - Vector 23 Occ=0.000000D+00 E= 1.957214D-01 - MO Center= 2.0D-15, 9.5D-12, 4.9D-11, r^2= 5.0D+00 + 6 1.462262 1 C s 25 1.462262 2 C s + 40 -1.183590 3 H s 43 -1.183590 4 H s + 46 -1.183590 5 H s 49 -1.183590 6 H s + 9 0.660648 1 C pz 28 -0.660648 2 C pz + 10 -0.520481 1 C s 29 -0.520481 2 C s + + Vector 23 Occ=0.000000D+00 E= 1.957228D-01 + MO Center= 4.9D-12, -3.0D-08, 1.7D-10, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 -1.204751 3 H s 43 1.204751 4 H s - 46 1.204751 5 H s 49 -1.204751 6 H s - 12 1.188523 1 C py 31 1.188523 2 C py - 41 -1.112138 3 H s 44 1.112138 4 H s - 47 1.112138 5 H s 50 -1.112138 6 H s - - Vector 24 Occ=0.000000D+00 E= 2.498473D-01 - MO Center= -2.0D-14, -4.8D-12, 2.1D-09, r^2= 6.2D+00 + 40 -1.204741 3 H s 43 1.204741 4 H s + 46 1.204741 5 H s 49 -1.204741 6 H s + 12 1.188822 1 C py 31 1.188822 2 C py + 41 -1.112602 3 H s 44 1.112602 4 H s + 47 1.112602 5 H s 50 -1.112602 6 H s + + Vector 24 Occ=0.000000D+00 E= 2.498483D-01 + MO Center= -5.4D-12, -1.5D-09, -1.8D-10, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 20.448595 1 C s 29 -20.448595 2 C s - 13 -4.629866 1 C pz 32 -4.629866 2 C pz - 40 -1.465780 3 H s 43 -1.465780 4 H s - 46 1.465780 5 H s 49 1.465780 6 H s - 6 1.140919 1 C s 25 -1.140919 2 C s - - Vector 25 Occ=0.000000D+00 E= 3.915100D-01 - MO Center= -1.6D-14, 2.9D-12, -4.3D-10, r^2= 4.6D+00 + 10 20.448956 1 C s 29 -20.448956 2 C s + 13 -4.629837 1 C pz 32 -4.629837 2 C pz + 40 -1.465781 3 H s 43 -1.465781 4 H s + 46 1.465781 5 H s 49 1.465781 6 H s + 6 1.140856 1 C s 25 -1.140856 2 C s + + Vector 25 Occ=0.000000D+00 E= 3.915128D-01 + MO Center= -1.6D-12, 2.7D-09, 1.6D-09, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 10.021436 1 C s 29 -10.021436 2 C s - 13 -4.574236 1 C pz 32 -4.574236 2 C pz - 6 -3.657277 1 C s 25 3.657277 2 C s - 9 2.915177 1 C pz 28 2.915177 2 C pz - 41 1.688681 3 H s 44 1.688681 4 H s - - Vector 26 Occ=0.000000D+00 E= 4.166729D-01 - MO Center= 3.0D-15, -2.7D-13, 3.0D-10, r^2= 8.2D+00 + 10 10.021368 1 C s 29 -10.021368 2 C s + 13 -4.574345 1 C pz 32 -4.574345 2 C pz + 6 -3.657267 1 C s 25 3.657267 2 C s + 9 2.915163 1 C pz 28 2.915163 2 C pz + 41 1.688819 3 H s 44 1.688819 4 H s + + Vector 26 Occ=0.000000D+00 E= 4.166930D-01 + MO Center= -3.5D-12, 8.4D-10, 1.8D-09, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 8.431814 1 C py 31 -8.431814 2 C py - 41 -5.814932 3 H s 44 5.814932 4 H s - 47 -5.814932 5 H s 50 5.814932 6 H s - 40 -2.398474 3 H s 43 2.398474 4 H s - 46 -2.398474 5 H s 49 2.398474 6 H s - - Vector 27 Occ=0.000000D+00 E= 5.852710D-01 - MO Center= 5.2D-14, 7.7D-13, -1.8D-10, r^2= 4.2D+00 + 12 8.433188 1 C py 31 -8.433188 2 C py + 41 -5.816250 3 H s 44 5.816250 4 H s + 47 -5.816250 5 H s 50 5.816250 6 H s + 40 -2.398493 3 H s 43 2.398493 4 H s + 46 -2.398493 5 H s 49 2.398493 6 H s + + Vector 27 Occ=0.000000D+00 E= 5.852712D-01 + MO Center= -4.0D-11, -3.0D-10, -2.4D-09, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.249310 1 C pz 28 -1.249310 2 C pz - 13 -0.978336 1 C pz 32 0.978336 2 C pz - 10 -0.710423 1 C s 29 -0.710423 2 C s - 5 -0.592821 1 C pz 24 0.592821 2 C pz - 6 0.329230 1 C s 25 0.329230 2 C s - - Vector 28 Occ=0.000000D+00 E= 6.731529D-01 - MO Center= 1.0D-14, 9.7D-16, -4.8D-09, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.854024 1 C px 26 0.854024 2 C px - 3 -0.753270 1 C px 22 -0.753270 2 C px - 11 -0.321451 1 C px 30 -0.321451 2 C px - 16 0.097167 1 C dxz 35 -0.097167 2 C dxz - - Vector 29 Occ=0.000000D+00 E= 7.213388D-01 - MO Center= 1.8D-14, -9.3D-15, 4.7D-09, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.382756 1 C px 26 -1.382756 2 C px - 11 -0.907400 1 C px 30 0.907400 2 C px - 3 -0.788217 1 C px 22 0.788217 2 C px - - Vector 30 Occ=0.000000D+00 E= 7.465630D-01 - MO Center= 9.9D-16, -7.8D-13, -7.6D-11, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 1.793548 3 H s 44 -1.793548 4 H s - 47 -1.793548 5 H s 50 1.793548 6 H s - 12 -1.487850 1 C py 31 -1.487850 2 C py - 8 1.080243 1 C py 27 1.080243 2 C py - 4 -0.656353 1 C py 23 -0.656353 2 C py - - Vector 31 Occ=0.000000D+00 E= 8.247746D-01 - MO Center= 2.2D-14, -5.6D-13, 2.0D-10, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 2.113742 1 C pz 28 2.113742 2 C pz - 41 1.419530 3 H s 44 1.419530 4 H s - 47 -1.419530 5 H s 50 -1.419530 6 H s - 13 -1.307645 1 C pz 32 -1.307645 2 C pz - 10 -1.262976 1 C s 29 1.262976 2 C s - - Vector 32 Occ=0.000000D+00 E= 8.990755D-01 - MO Center= 1.1D-15, -1.1D-11, -2.5D-09, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 1.402422 3 H s 43 -1.402422 4 H s - 46 -1.402422 5 H s 49 1.402422 6 H s - 8 -0.942326 1 C py 27 -0.942326 2 C py - 39 -0.495838 3 H s 42 0.495838 4 H s - 45 0.495838 5 H s 48 -0.495838 6 H s - - Vector 33 Occ=0.000000D+00 E= 9.275138D-01 - MO Center= -6.7D-14, 8.6D-12, -2.0D-09, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.403535 1 C s 29 2.403536 2 C s - 6 -1.212776 1 C s 25 -1.212776 2 C s - 41 -0.811274 3 H s 44 -0.811274 4 H s - 47 -0.811274 5 H s 50 -0.811274 6 H s - 2 0.717219 1 C s 21 0.717219 2 C s - - Vector 34 Occ=0.000000D+00 E= 9.624536D-01 - MO Center= -2.1D-17, -2.8D-12, 2.5D-09, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 4.038081 1 C py 27 -4.038081 2 C py - 12 3.122777 1 C py 31 -3.122777 2 C py - 40 -2.593011 3 H s 43 2.593011 4 H s - 46 -2.593011 5 H s 49 2.593011 6 H s - 41 -1.798997 3 H s 44 1.798997 4 H s - - Vector 35 Occ=0.000000D+00 E= 9.887714D-01 - MO Center= -2.6D-14, 1.6D-12, -5.6D-09, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.335566 1 C s 25 2.335566 2 C s - 2 -1.181410 1 C s 21 -1.181410 2 C s - 10 -1.095006 1 C s 29 -1.095006 2 C s - 40 -0.944450 3 H s 43 -0.944450 4 H s - 46 -0.944450 5 H s 49 -0.944450 6 H s - - Vector 36 Occ=0.000000D+00 E= 1.013042D+00 - MO Center= -2.3D-15, 2.2D-12, 7.5D-09, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 6.221985 1 C s 29 -6.221985 2 C s - 6 1.947975 1 C s 25 -1.947975 2 C s - 40 -1.435792 3 H s 43 -1.435792 4 H s - 46 1.435792 5 H s 49 1.435792 6 H s - 13 -1.163985 1 C pz 32 -1.163985 2 C pz - - Vector 37 Occ=0.000000D+00 E= 1.170839D+00 - MO Center= -6.4D-14, -3.3D-12, 5.8D-10, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 12.670909 1 C s 29 -12.670909 2 C s - 6 -5.606544 1 C s 25 5.606544 2 C s - 13 -3.107774 1 C pz 32 -3.107774 2 C pz - 9 2.047682 1 C pz 28 2.047682 2 C pz - 2 1.483763 1 C s 21 -1.483763 2 C s - - Vector 38 Occ=0.000000D+00 E= 1.267142D+00 - MO Center= 9.8D-15, 4.2D-12, 3.5D-11, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 3.479679 1 C py 31 -3.479679 2 C py - 41 -2.556783 3 H s 44 2.556783 4 H s - 47 -2.556783 5 H s 50 2.556783 6 H s - 8 -1.770668 1 C py 27 1.770668 2 C py - 39 0.717981 3 H s 42 -0.717981 4 H s - - Vector 39 Occ=0.000000D+00 E= 1.452985D+00 - MO Center= -4.6D-15, 5.8D-15, -1.8D-10, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.073240 1 C dxz 35 -1.073240 2 C dxz - 3 0.169099 1 C px 22 0.169099 2 C px - 7 -0.028939 1 C px 26 -0.028939 2 C px - - Vector 40 Occ=0.000000D+00 E= 1.533020D+00 - MO Center= -1.2D-14, 5.8D-14, -8.3D-10, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.178054 1 C dxy 34 1.178054 2 C dxy - - Vector 41 Occ=0.000000D+00 E= 1.823606D+00 - MO Center= -1.8D-14, 5.2D-14, 8.3D-10, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.277467 1 C dxy 34 -1.277467 2 C dxy - - Vector 42 Occ=0.000000D+00 E= 1.893584D+00 - MO Center= -6.9D-15, -7.3D-13, -5.1D-10, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.773954 1 C s 25 0.773954 2 C s - 14 -0.691919 1 C dxx 33 -0.691919 2 C dxx - 17 0.533532 1 C dyy 36 0.533532 2 C dyy - 10 -0.482644 1 C s 29 -0.482644 2 C s - 39 -0.393171 3 H s 42 -0.393171 4 H s - - Vector 43 Occ=0.000000D+00 E= 2.042602D+00 - MO Center= -1.1D-15, 9.3D-13, -5.7D-11, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.181929 1 C dyz 37 -1.181929 2 C dyz - 39 -0.571999 3 H s 42 0.571999 4 H s - 45 0.571999 5 H s 48 -0.571999 6 H s - 41 0.539977 3 H s 44 -0.539977 4 H s - 47 -0.539977 5 H s 50 0.539977 6 H s - - Vector 44 Occ=0.000000D+00 E= 2.126256D+00 - MO Center= -4.8D-15, 5.7D-15, -2.7D-10, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.627403 1 C dzz 38 0.627403 2 C dzz - 9 -0.558736 1 C pz 28 0.558736 2 C pz - 17 -0.550097 1 C dyy 36 -0.550097 2 C dyy - 2 -0.454223 1 C s 21 -0.454223 2 C s - 5 0.317028 1 C pz 24 -0.317028 2 C pz - - Vector 45 Occ=0.000000D+00 E= 2.313881D+00 - MO Center= -3.7D-15, -3.0D-14, 6.1D-10, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.294168 1 C s 29 -3.294168 2 C s - 6 -1.428255 1 C s 25 1.428255 2 C s - 14 0.705136 1 C dxx 33 -0.705136 2 C dxx - 17 -0.661832 1 C dyy 36 0.661832 2 C dyy - 13 -0.509811 1 C pz 32 -0.509811 2 C pz - - Vector 46 Occ=0.000000D+00 E= 2.388888D+00 - MO Center= -7.9D-15, 2.0D-14, 2.3D-10, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.580622 1 C dxz 35 1.580622 2 C dxz - 7 -0.344022 1 C px 26 0.344022 2 C px - 11 0.154880 1 C px 30 -0.154880 2 C px - 3 -0.104645 1 C px 22 0.104645 2 C px - - Vector 47 Occ=0.000000D+00 E= 2.715901D+00 - MO Center= 3.1D-16, 4.4D-13, 2.4D-10, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.684309 1 C dyz 37 1.684309 2 C dyz - 12 -1.148298 1 C py 31 1.148298 2 C py - 41 0.807474 3 H s 44 -0.807474 4 H s - 47 0.807474 5 H s 50 -0.807474 6 H s - 39 -0.493859 3 H s 42 0.493859 4 H s - - Vector 48 Occ=0.000000D+00 E= 2.736111D+00 - MO Center= -1.0D-15, -1.7D-13, 2.4D-10, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.893509 1 C s 29 -2.893509 2 C s - 6 -2.502192 1 C s 25 2.502192 2 C s - 9 1.515412 1 C pz 28 1.515412 2 C pz - 13 -1.265141 1 C pz 32 -1.265141 2 C pz - 19 -1.142761 1 C dzz 38 1.142761 2 C dzz - - Vector 49 Occ=0.000000D+00 E= 4.174974D+00 - MO Center= -7.8D-16, -3.0D-14, -3.8D-09, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 2.137054 1 C s 21 2.137054 2 C s - 17 -1.331674 1 C dyy 36 -1.331674 2 C dyy - 14 -1.310974 1 C dxx 33 -1.310974 2 C dxx - 19 -1.256875 1 C dzz 38 -1.256875 2 C dzz - 6 1.197265 1 C s 25 1.197265 2 C s - - Vector 50 Occ=0.000000D+00 E= 4.262451D+00 - MO Center= -2.8D-15, -2.3D-15, 3.8D-09, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.415945 1 C s 29 -2.415945 2 C s - 6 -2.052186 1 C s 25 2.052186 2 C s - 2 -1.978623 1 C s 21 1.978623 2 C s - 19 1.722456 1 C dzz 38 -1.722456 2 C dzz - 17 1.279138 1 C dyy 36 -1.279138 2 C dyy - - + 9 1.249309 1 C pz 28 -1.249309 2 C pz + 13 -0.978338 1 C pz 32 0.978338 2 C pz + 10 -0.710429 1 C s 29 -0.710429 2 C s + 5 -0.592820 1 C pz 24 0.592820 2 C pz + 6 0.329226 1 C s 25 0.329226 2 C s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-1.019406D+01 - MO Center= 1.1D-16, 2.2D-15, -5.6D-07, r^2= 4.7D-01 + MO Center= -2.4D-14, 1.4D-13, -5.2D-07, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.701859 1 C s 20 0.701859 2 C s - 2 0.034816 1 C s 21 0.034816 2 C s - + Vector 2 Occ=1.000000D+00 E=-1.019313D+01 - MO Center= 1.1D-16, 1.3D-15, 5.6D-07, r^2= 4.7D-01 + MO Center= -2.4D-14, -7.8D-14, 5.2D-07, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.702148 1 C s 20 -0.702148 2 C s - 2 0.035377 1 C s 21 -0.035377 2 C s - - Vector 3 Occ=1.000000D+00 E=-7.665737D-01 - MO Center= 5.9D-14, 6.0D-13, -1.0D-09, r^2= 1.1D+00 + + Vector 3 Occ=1.000000D+00 E=-7.665741D-01 + MO Center= -2.2D-11, -3.1D-10, -4.9D-10, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.311129 1 C s 21 0.311129 2 C s 6 0.235306 1 C s 25 0.235306 2 C s 1 -0.160830 1 C s 20 -0.160830 2 C s - 5 -0.103354 1 C pz 24 0.103354 2 C pz - 39 0.083721 3 H s 42 0.083721 4 H s - - Vector 4 Occ=1.000000D+00 E=-5.860664D-01 - MO Center= 2.0D-14, 2.7D-13, -3.1D-10, r^2= 2.1D+00 + + Vector 4 Occ=1.000000D+00 E=-5.860665D-01 + MO Center= 3.5D-11, 2.3D-09, 5.0D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.247937 1 C s 21 -0.247937 2 C s - 6 0.244495 1 C s 25 -0.244495 2 C s + 6 0.244494 1 C s 25 -0.244494 2 C s 5 0.172898 1 C pz 24 0.172898 2 C pz - 39 0.146623 3 H s 42 0.146623 4 H s - 45 -0.146623 5 H s 48 -0.146623 6 H s - - Vector 5 Occ=1.000000D+00 E=-4.746348D-01 - MO Center= 6.5D-15, -1.8D-12, -2.3D-09, r^2= 1.9D+00 + + Vector 5 Occ=1.000000D+00 E=-4.746346D-01 + MO Center= -1.0D-11, -2.4D-09, 1.4D-10, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.333589 1 C py 23 0.333589 2 C py + 4 0.333588 1 C py 23 0.333588 2 C py 39 0.156492 3 H s 42 -0.156492 4 H s 45 -0.156492 5 H s 48 0.156492 6 H s - 8 0.123059 1 C py 27 0.123059 2 C py - 40 0.095178 3 H s 43 -0.095178 4 H s - - Vector 6 Occ=1.000000D+00 E=-4.269945D-01 - MO Center= 5.1D-15, 1.1D-12, 1.3D-09, r^2= 1.7D+00 + + Vector 6 Occ=1.000000D+00 E=-4.269947D-01 + MO Center= -1.2D-11, 3.0D-09, -1.1D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.416237 1 C pz 24 -0.416237 2 C pz - 9 0.137123 1 C pz 28 -0.137123 2 C pz - 39 0.126447 3 H s 42 0.126447 4 H s - 45 0.126447 5 H s 48 0.126447 6 H s - 40 0.096303 3 H s 43 0.096303 4 H s - - Vector 7 Occ=1.000000D+00 E=-3.613721D-01 - MO Center= 4.4D-15, -3.1D-13, 2.3D-09, r^2= 2.4D+00 + + Vector 7 Occ=1.000000D+00 E=-3.613720D-01 + MO Center= 1.1D-11, -3.1D-09, -2.7D-10, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.310652 1 C py 23 -0.310652 2 C py + 4 0.310651 1 C py 23 -0.310651 2 C py 39 0.197878 3 H s 42 -0.197878 4 H s 45 0.197878 5 H s 48 -0.197878 6 H s - 40 0.174320 3 H s 43 -0.174320 4 H s - 46 0.174320 5 H s 49 -0.174320 6 H s - - Vector 8 Occ=1.000000D+00 E=-2.785573D-01 - MO Center= 3.2D-15, -5.9D-14, -6.7D-10, r^2= 1.5D+00 + 40 0.174319 3 H s 43 -0.174319 4 H s + 46 0.174319 5 H s 49 -0.174319 6 H s + + Vector 8 Occ=1.000000D+00 E=-2.785576D-01 + MO Center= -4.5D-12, 1.2D-11, -3.6D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.402869 1 C px 22 0.402869 2 C px 7 0.251944 1 C px 26 0.251944 2 C px - 11 0.053506 1 C px 30 0.053506 2 C px - 16 -0.028957 1 C dxz 35 0.028957 2 C dxz - - Vector 9 Occ=0.000000D+00 E=-6.488733D-03 - MO Center= 1.4D-13, -4.1D-14, 9.4D-10, r^2= 3.8D+00 + + Vector 9 Occ=0.000000D+00 E=-6.488993D-03 + MO Center= -6.6D-11, 7.8D-12, 8.0D-10, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.780263 1 C px 30 -0.780263 2 C px + 11 0.780260 1 C px 30 -0.780260 2 C px 7 0.448433 1 C px 26 -0.448433 2 C px 3 0.371226 1 C px 22 -0.371226 2 C px - 16 0.042795 1 C dxz 35 0.042795 2 C dxz - - Vector 10 Occ=0.000000D+00 E= 3.608151D-04 - MO Center= 3.4D-13, 3.0D-11, -6.1D-09, r^2= 1.3D+01 + + Vector 10 Occ=0.000000D+00 E= 3.643263D-04 + MO Center= -7.2D-10, 2.0D-09, -1.9D-09, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.461587 1 C s 29 1.461587 2 C s - 41 -0.998969 3 H s 44 -0.998969 4 H s - 47 -0.998969 5 H s 50 -0.998969 6 H s - 13 0.334506 1 C pz 32 -0.334506 2 C pz - 6 0.257034 1 C s 25 0.257034 2 C s - - Vector 11 Occ=0.000000D+00 E= 1.858093D-02 - MO Center= 1.1D-13, 1.9D-11, 5.4D-09, r^2= 1.6D+01 + 10 1.461357 1 C s 29 1.461357 2 C s + 41 -0.998872 3 H s 44 -0.998872 4 H s + 47 -0.998872 5 H s 50 -0.998872 6 H s + 13 0.334446 1 C pz 32 -0.334446 2 C pz + 6 0.257072 1 C s 25 0.257072 2 C s + + Vector 11 Occ=0.000000D+00 E= 1.858703D-02 + MO Center= -4.3D-11, 3.1D-09, 1.6D-09, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.768202 1 C s 29 -3.768202 2 C s - 41 -1.575249 3 H s 44 -1.575249 4 H s - 47 1.575249 5 H s 50 1.575249 6 H s - 6 0.410692 1 C s 25 -0.410692 2 C s - 13 -0.166247 1 C pz 32 -0.166247 2 C pz - - Vector 12 Occ=0.000000D+00 E= 2.182516D-02 - MO Center= 5.2D-16, -3.0D-11, -2.5D-09, r^2= 1.5D+01 + 10 3.768987 1 C s 29 -3.768987 2 C s + 41 -1.574838 3 H s 44 -1.574838 4 H s + 47 1.574838 5 H s 50 1.574838 6 H s + 6 0.410701 1 C s 25 -0.410701 2 C s + 13 -0.166865 1 C pz 32 -0.166865 2 C pz + + Vector 12 Occ=0.000000D+00 E= 2.183303D-02 + MO Center= 4.2D-15, -2.9D-09, -7.9D-10, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.943534 3 H s 44 -1.943534 4 H s - 47 -1.943534 5 H s 50 1.943534 6 H s - 12 -0.723165 1 C py 31 -0.723165 2 C py - 40 0.149158 3 H s 43 -0.149158 4 H s - 46 -0.149158 5 H s 49 0.149158 6 H s - - Vector 13 Occ=0.000000D+00 E= 5.558566D-02 - MO Center= 2.1D-16, -2.5D-12, 2.7D-09, r^2= 2.0D+01 + 41 1.943109 3 H s 44 -1.943109 4 H s + 47 -1.943109 5 H s 50 1.943109 6 H s + 12 -0.722868 1 C py 31 -0.722868 2 C py + + Vector 13 Occ=0.000000D+00 E= 5.561000D-02 + MO Center= 2.8D-13, -2.8D-09, 1.2D-09, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 5.104435 3 H s 44 -5.104435 4 H s - 47 5.104435 5 H s 50 -5.104435 6 H s - 12 -3.557589 1 C py 31 3.557589 2 C py - 8 -0.243278 1 C py 27 0.243278 2 C py - 40 0.230390 3 H s 43 -0.230390 4 H s - - Vector 14 Occ=0.000000D+00 E= 6.930774D-02 - MO Center= 1.2D-13, -6.2D-15, -2.0D-09, r^2= 9.4D+00 + 41 5.101920 3 H s 44 -5.101920 4 H s + 47 5.101920 5 H s 50 -5.101920 6 H s + 12 -3.554548 1 C py 31 3.554548 2 C py + 8 -0.243195 1 C py 27 0.243195 2 C py + 40 0.230164 3 H s 43 -0.230164 4 H s + + Vector 14 Occ=0.000000D+00 E= 6.930768D-02 + MO Center= -3.2D-10, 9.0D-13, -1.8D-09, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.601858 1 C px 30 0.601858 2 C px - 7 -0.233430 1 C px 26 -0.233430 2 C px + 7 -0.233429 1 C px 26 -0.233429 2 C px 3 -0.157222 1 C px 22 -0.157222 2 C px - - Vector 15 Occ=0.000000D+00 E= 8.311000D-02 - MO Center= -1.7D-13, 3.5D-12, -8.3D-10, r^2= 1.1D+01 + + Vector 15 Occ=0.000000D+00 E= 8.311044D-02 + MO Center= 6.4D-10, 1.2D-11, -1.6D-09, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.801031 1 C pz 32 -1.801031 2 C pz - 10 1.316728 1 C s 29 1.316728 2 C s - 41 -0.527569 3 H s 44 -0.527569 4 H s - 47 -0.527569 5 H s 50 -0.527569 6 H s - 6 0.307080 1 C s 25 0.307080 2 C s - - Vector 16 Occ=0.000000D+00 E= 1.288129D-01 - MO Center= -4.5D-12, -8.3D-12, -3.8D-09, r^2= 1.6D+01 + 13 1.801008 1 C pz 32 -1.801008 2 C pz + 10 1.316610 1 C s 29 1.316610 2 C s + 41 -0.527523 3 H s 44 -0.527523 4 H s + 47 -0.527523 5 H s 50 -0.527523 6 H s + 6 0.307102 1 C s 25 0.307102 2 C s + + Vector 16 Occ=0.000000D+00 E= 1.288273D-01 + MO Center= -8.2D-09, 2.6D-10, 1.2D-09, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 28.716555 1 C s 29 -28.716555 2 C s - 13 -11.309726 1 C pz 32 -11.309726 2 C pz - 41 3.660194 3 H s 44 3.660194 4 H s - 47 -3.660194 5 H s 50 -3.660194 6 H s - 6 0.236434 1 C s 25 -0.236434 2 C s - + 10 28.724697 1 C s 29 -28.724697 2 C s + 13 -11.311449 1 C pz 32 -11.311449 2 C pz + 41 3.659771 3 H s 44 3.659771 4 H s + 47 -3.659771 5 H s 50 -3.659771 6 H s + 6 0.236288 1 C s 25 -0.236288 2 C s + Vector 17 Occ=0.000000D+00 E= 1.289415D-01 - MO Center= 4.4D-12, -2.1D-14, 1.8D-09, r^2= 1.0D+01 + MO Center= 8.1D-09, 3.3D-12, 1.4D-09, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.006088 1 C px 30 -2.006088 2 C px - 7 -0.493827 1 C px 26 0.493827 2 C px + 11 2.006089 1 C px 30 -2.006089 2 C px + 7 -0.493825 1 C px 26 0.493825 2 C px 3 -0.269808 1 C px 22 0.269808 2 C px - - Vector 18 Occ=0.000000D+00 E= 1.349018D-01 - MO Center= -2.4D-13, 1.1D-11, 3.3D-09, r^2= 1.2D+01 + + Vector 18 Occ=0.000000D+00 E= 1.349121D-01 + MO Center= 2.2D-10, 1.6D-10, -1.2D-09, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.580399 1 C s 29 4.580399 2 C s - 41 -1.890040 3 H s 44 -1.890040 4 H s - 47 -1.890040 5 H s 50 -1.890040 6 H s - 13 0.851439 1 C pz 32 -0.851439 2 C pz - 40 -0.460341 3 H s 43 -0.460341 4 H s - - Vector 19 Occ=0.000000D+00 E= 1.488214D-01 - MO Center= 8.9D-16, -1.0D-11, -3.0D-09, r^2= 1.4D+01 + 10 4.580450 1 C s 29 4.580450 2 C s + 41 -1.890061 3 H s 44 -1.890061 4 H s + 47 -1.890061 5 H s 50 -1.890061 6 H s + 13 0.851478 1 C pz 32 -0.851478 2 C pz + 40 -0.460425 3 H s 43 -0.460425 4 H s + + Vector 19 Occ=0.000000D+00 E= 1.488441D-01 + MO Center= 5.4D-13, 5.1D-09, -1.5D-09, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 3.734953 3 H s 44 -3.734953 4 H s - 47 -3.734953 5 H s 50 3.734953 6 H s - 12 -2.510314 1 C py 31 -2.510314 2 C py - 8 0.386578 1 C py 27 0.386578 2 C py - 4 0.202458 1 C py 23 0.202458 2 C py - - Vector 20 Occ=0.000000D+00 E= 1.638197D-01 - MO Center= -1.3D-13, -2.7D-11, -1.4D-09, r^2= 1.3D+01 + 41 3.734995 3 H s 44 -3.734995 4 H s + 47 -3.734995 5 H s 50 3.734995 6 H s + 12 -2.510226 1 C py 31 -2.510226 2 C py + 8 0.386623 1 C py 27 0.386623 2 C py + 4 0.202473 1 C py 23 0.202473 2 C py + + Vector 20 Occ=0.000000D+00 E= 1.638292D-01 + MO Center= 6.4D-11, -8.7D-10, 5.7D-10, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 27.306554 1 C s 29 -27.306554 2 C s - 13 -5.838727 1 C pz 32 -5.838727 2 C pz - 41 -1.620151 3 H s 44 -1.620151 4 H s - 47 1.620151 5 H s 50 1.620151 6 H s - 6 -0.781635 1 C s 25 0.781635 2 C s - - Vector 21 Occ=0.000000D+00 E= 1.837465D-01 - MO Center= 7.3D-16, 2.0D-11, 2.3D-09, r^2= 1.6D+01 + 10 27.297631 1 C s 29 -27.297631 2 C s + 13 -5.835297 1 C pz 32 -5.835297 2 C pz + 41 -1.621263 3 H s 44 -1.621263 4 H s + 47 1.621263 5 H s 50 1.621263 6 H s + 6 -0.781799 1 C s 25 0.781799 2 C s + + Vector 21 Occ=0.000000D+00 E= 1.837931D-01 + MO Center= 9.2D-14, 1.1D-09, 6.4D-10, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 9.439697 1 C py 31 -9.439697 2 C py - 41 -8.104327 3 H s 44 8.104327 4 H s - 47 -8.104327 5 H s 50 8.104327 6 H s - 40 -0.231650 3 H s 43 0.231650 4 H s - 46 -0.231650 5 H s 49 0.231650 6 H s - - Vector 22 Occ=0.000000D+00 E= 1.840718D-01 - MO Center= -6.6D-14, -1.4D-11, 1.4D-09, r^2= 6.1D+00 + 12 9.439456 1 C py 31 -9.439456 2 C py + 41 -8.104858 3 H s 44 8.104857 4 H s + 47 -8.104858 5 H s 50 8.104857 6 H s + 40 -0.231367 3 H s 43 0.231368 4 H s + 46 -0.231367 5 H s 49 0.231368 6 H s + + Vector 22 Occ=0.000000D+00 E= 1.840727D-01 + MO Center= 1.8D-10, 2.4D-08, 1.4D-09, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.462243 1 C s 25 1.462243 2 C s - 40 -1.183620 3 H s 43 -1.183620 4 H s - 46 -1.183620 5 H s 49 -1.183620 6 H s - 9 0.660654 1 C pz 28 -0.660654 2 C pz - 10 -0.520184 1 C s 29 -0.520184 2 C s - - Vector 23 Occ=0.000000D+00 E= 1.957214D-01 - MO Center= 2.1D-15, 1.0D-11, 4.9D-11, r^2= 5.0D+00 + 6 1.462262 1 C s 25 1.462262 2 C s + 40 -1.183590 3 H s 43 -1.183590 4 H s + 46 -1.183590 5 H s 49 -1.183590 6 H s + 9 0.660648 1 C pz 28 -0.660648 2 C pz + 10 -0.520481 1 C s 29 -0.520481 2 C s + + Vector 23 Occ=0.000000D+00 E= 1.957228D-01 + MO Center= 4.9D-12, -3.0D-08, 1.7D-10, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 -1.204751 3 H s 43 1.204751 4 H s - 46 1.204751 5 H s 49 -1.204751 6 H s - 12 1.188523 1 C py 31 1.188523 2 C py - 41 -1.112138 3 H s 44 1.112138 4 H s - 47 1.112138 5 H s 50 -1.112138 6 H s - - Vector 24 Occ=0.000000D+00 E= 2.498473D-01 - MO Center= -6.8D-14, -2.8D-12, 2.1D-09, r^2= 6.2D+00 + 40 -1.204741 3 H s 43 1.204741 4 H s + 46 1.204741 5 H s 49 -1.204741 6 H s + 12 1.188822 1 C py 31 1.188822 2 C py + 41 -1.112602 3 H s 44 1.112602 4 H s + 47 1.112602 5 H s 50 -1.112602 6 H s + + Vector 24 Occ=0.000000D+00 E= 2.498483D-01 + MO Center= -5.4D-12, -1.5D-09, -1.8D-10, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 20.448595 1 C s 29 -20.448595 2 C s - 13 -4.629866 1 C pz 32 -4.629866 2 C pz - 40 -1.465780 3 H s 43 -1.465780 4 H s - 46 1.465780 5 H s 49 1.465780 6 H s - 6 1.140919 1 C s 25 -1.140919 2 C s - - Vector 25 Occ=0.000000D+00 E= 3.915100D-01 - MO Center= -1.2D-14, 1.2D-12, -4.3D-10, r^2= 4.6D+00 + 10 20.448956 1 C s 29 -20.448956 2 C s + 13 -4.629837 1 C pz 32 -4.629837 2 C pz + 40 -1.465781 3 H s 43 -1.465781 4 H s + 46 1.465781 5 H s 49 1.465781 6 H s + 6 1.140856 1 C s 25 -1.140856 2 C s + + Vector 25 Occ=0.000000D+00 E= 3.915128D-01 + MO Center= -1.6D-12, 2.7D-09, 1.6D-09, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 10.021436 1 C s 29 -10.021436 2 C s - 13 -4.574236 1 C pz 32 -4.574236 2 C pz - 6 -3.657277 1 C s 25 3.657277 2 C s - 9 2.915177 1 C pz 28 2.915177 2 C pz - 41 1.688681 3 H s 44 1.688681 4 H s - - Vector 26 Occ=0.000000D+00 E= 4.166729D-01 - MO Center= 3.0D-15, 1.5D-13, 3.0D-10, r^2= 8.2D+00 + 10 10.021368 1 C s 29 -10.021368 2 C s + 13 -4.574345 1 C pz 32 -4.574345 2 C pz + 6 -3.657267 1 C s 25 3.657267 2 C s + 9 2.915163 1 C pz 28 2.915163 2 C pz + 41 1.688819 3 H s 44 1.688819 4 H s + + Vector 26 Occ=0.000000D+00 E= 4.166930D-01 + MO Center= -3.5D-12, 8.4D-10, 1.8D-09, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 8.431814 1 C py 31 -8.431814 2 C py - 41 -5.814932 3 H s 44 5.814932 4 H s - 47 -5.814932 5 H s 50 5.814932 6 H s - 40 -2.398474 3 H s 43 2.398474 4 H s - 46 -2.398474 5 H s 49 2.398474 6 H s - - Vector 27 Occ=0.000000D+00 E= 5.852710D-01 - MO Center= 4.8D-14, 7.6D-13, -1.8D-10, r^2= 4.2D+00 + 12 8.433188 1 C py 31 -8.433188 2 C py + 41 -5.816250 3 H s 44 5.816250 4 H s + 47 -5.816250 5 H s 50 5.816250 6 H s + 40 -2.398493 3 H s 43 2.398493 4 H s + 46 -2.398493 5 H s 49 2.398493 6 H s + + Vector 27 Occ=0.000000D+00 E= 5.852712D-01 + MO Center= -4.0D-11, -3.0D-10, -2.4D-09, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.249310 1 C pz 28 -1.249310 2 C pz - 13 -0.978336 1 C pz 32 0.978336 2 C pz - 10 -0.710423 1 C s 29 -0.710423 2 C s - 5 -0.592821 1 C pz 24 0.592821 2 C pz - 6 0.329230 1 C s 25 0.329230 2 C s - - Vector 28 Occ=0.000000D+00 E= 6.731529D-01 - MO Center= 1.4D-14, 9.7D-16, -4.8D-09, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.854024 1 C px 26 0.854024 2 C px - 3 -0.753270 1 C px 22 -0.753270 2 C px - 11 -0.321451 1 C px 30 -0.321451 2 C px - 16 0.097167 1 C dxz 35 -0.097167 2 C dxz - - Vector 29 Occ=0.000000D+00 E= 7.213388D-01 - MO Center= 1.4D-14, -9.3D-15, 4.7D-09, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.382756 1 C px 26 -1.382756 2 C px - 11 -0.907400 1 C px 30 0.907400 2 C px - 3 -0.788217 1 C px 22 0.788217 2 C px - - Vector 30 Occ=0.000000D+00 E= 7.465630D-01 - MO Center= 8.0D-16, -7.7D-13, -7.6D-11, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 1.793548 3 H s 44 -1.793548 4 H s - 47 -1.793548 5 H s 50 1.793548 6 H s - 12 -1.487850 1 C py 31 -1.487850 2 C py - 8 1.080243 1 C py 27 1.080243 2 C py - 4 -0.656353 1 C py 23 -0.656353 2 C py - - Vector 31 Occ=0.000000D+00 E= 8.247746D-01 - MO Center= 2.1D-14, -5.0D-13, 2.0D-10, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 2.113742 1 C pz 28 2.113742 2 C pz - 41 1.419530 3 H s 44 1.419530 4 H s - 47 -1.419530 5 H s 50 -1.419530 6 H s - 13 -1.307645 1 C pz 32 -1.307645 2 C pz - 10 -1.262976 1 C s 29 1.262976 2 C s - - Vector 32 Occ=0.000000D+00 E= 8.990755D-01 - MO Center= 1.0D-15, -1.1D-11, -2.5D-09, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 1.402422 3 H s 43 -1.402422 4 H s - 46 -1.402422 5 H s 49 1.402422 6 H s - 8 -0.942326 1 C py 27 -0.942326 2 C py - 39 -0.495838 3 H s 42 0.495838 4 H s - 45 0.495838 5 H s 48 -0.495838 6 H s - - Vector 33 Occ=0.000000D+00 E= 9.275138D-01 - MO Center= -6.8D-14, 8.6D-12, -2.0D-09, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.403535 1 C s 29 2.403536 2 C s - 6 -1.212776 1 C s 25 -1.212776 2 C s - 41 -0.811274 3 H s 44 -0.811274 4 H s - 47 -0.811274 5 H s 50 -0.811274 6 H s - 2 0.717219 1 C s 21 0.717219 2 C s - - Vector 34 Occ=0.000000D+00 E= 9.624536D-01 - MO Center= 1.7D-17, -2.7D-12, 2.5D-09, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 4.038081 1 C py 27 -4.038081 2 C py - 12 3.122777 1 C py 31 -3.122777 2 C py - 40 -2.593011 3 H s 43 2.593011 4 H s - 46 -2.593011 5 H s 49 2.593011 6 H s - 41 -1.798997 3 H s 44 1.798997 4 H s - - Vector 35 Occ=0.000000D+00 E= 9.887714D-01 - MO Center= -2.5D-14, 1.7D-12, -5.6D-09, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.335566 1 C s 25 2.335566 2 C s - 2 -1.181410 1 C s 21 -1.181410 2 C s - 10 -1.095006 1 C s 29 -1.095006 2 C s - 40 -0.944450 3 H s 43 -0.944450 4 H s - 46 -0.944450 5 H s 49 -0.944450 6 H s - - Vector 36 Occ=0.000000D+00 E= 1.013042D+00 - MO Center= -4.1D-15, 1.8D-12, 7.5D-09, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 6.221985 1 C s 29 -6.221985 2 C s - 6 1.947975 1 C s 25 -1.947975 2 C s - 40 -1.435792 3 H s 43 -1.435792 4 H s - 46 1.435792 5 H s 49 1.435792 6 H s - 13 -1.163985 1 C pz 32 -1.163985 2 C pz - - Vector 37 Occ=0.000000D+00 E= 1.170839D+00 - MO Center= -7.0D-14, -2.5D-12, 5.8D-10, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 12.670909 1 C s 29 -12.670909 2 C s - 6 -5.606544 1 C s 25 5.606544 2 C s - 13 -3.107774 1 C pz 32 -3.107774 2 C pz - 9 2.047682 1 C pz 28 2.047682 2 C pz - 2 1.483763 1 C s 21 -1.483763 2 C s - - Vector 38 Occ=0.000000D+00 E= 1.267142D+00 - MO Center= 1.0D-14, 3.6D-12, 3.5D-11, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 3.479679 1 C py 31 -3.479679 2 C py - 41 -2.556783 3 H s 44 2.556783 4 H s - 47 -2.556783 5 H s 50 2.556783 6 H s - 8 -1.770668 1 C py 27 1.770668 2 C py - 39 0.717981 3 H s 42 -0.717981 4 H s - - Vector 39 Occ=0.000000D+00 E= 1.452985D+00 - MO Center= -4.9D-15, 6.3D-15, -1.8D-10, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.073240 1 C dxz 35 -1.073240 2 C dxz - 3 0.169099 1 C px 22 0.169099 2 C px - 7 -0.028939 1 C px 26 -0.028939 2 C px - - Vector 40 Occ=0.000000D+00 E= 1.533020D+00 - MO Center= -1.1D-14, 5.8D-14, -8.3D-10, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.178054 1 C dxy 34 1.178054 2 C dxy - - Vector 41 Occ=0.000000D+00 E= 1.823606D+00 - MO Center= -1.8D-14, 5.2D-14, 8.3D-10, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.277467 1 C dxy 34 -1.277467 2 C dxy - - Vector 42 Occ=0.000000D+00 E= 1.893584D+00 - MO Center= -7.2D-15, -7.3D-13, -5.1D-10, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.773954 1 C s 25 0.773954 2 C s - 14 -0.691919 1 C dxx 33 -0.691919 2 C dxx - 17 0.533532 1 C dyy 36 0.533532 2 C dyy - 10 -0.482644 1 C s 29 -0.482644 2 C s - 39 -0.393171 3 H s 42 -0.393171 4 H s - - Vector 43 Occ=0.000000D+00 E= 2.042602D+00 - MO Center= -4.3D-16, 9.3D-13, -5.7D-11, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.181929 1 C dyz 37 -1.181929 2 C dyz - 39 -0.571999 3 H s 42 0.571999 4 H s - 45 0.571999 5 H s 48 -0.571999 6 H s - 41 0.539977 3 H s 44 -0.539977 4 H s - 47 -0.539977 5 H s 50 0.539977 6 H s - - Vector 44 Occ=0.000000D+00 E= 2.126256D+00 - MO Center= -4.9D-15, 6.0D-15, -2.7D-10, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.627403 1 C dzz 38 0.627403 2 C dzz - 9 -0.558736 1 C pz 28 0.558736 2 C pz - 17 -0.550097 1 C dyy 36 -0.550097 2 C dyy - 2 -0.454223 1 C s 21 -0.454223 2 C s - 5 0.317028 1 C pz 24 -0.317028 2 C pz - - Vector 45 Occ=0.000000D+00 E= 2.313881D+00 - MO Center= -4.4D-15, -3.8D-14, 6.1D-10, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.294168 1 C s 29 -3.294168 2 C s - 6 -1.428255 1 C s 25 1.428255 2 C s - 14 0.705136 1 C dxx 33 -0.705136 2 C dxx - 17 -0.661832 1 C dyy 36 0.661832 2 C dyy - 13 -0.509811 1 C pz 32 -0.509811 2 C pz - - Vector 46 Occ=0.000000D+00 E= 2.388888D+00 - MO Center= -8.0D-15, 2.0D-14, 2.3D-10, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.580622 1 C dxz 35 1.580622 2 C dxz - 7 -0.344022 1 C px 26 0.344022 2 C px - 11 0.154880 1 C px 30 -0.154880 2 C px - 3 -0.104645 1 C px 22 0.104645 2 C px - - Vector 47 Occ=0.000000D+00 E= 2.715901D+00 - MO Center= 2.7D-16, 4.3D-13, 2.4D-10, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.684309 1 C dyz 37 1.684309 2 C dyz - 12 -1.148298 1 C py 31 1.148298 2 C py - 41 0.807474 3 H s 44 -0.807474 4 H s - 47 0.807474 5 H s 50 -0.807474 6 H s - 39 -0.493859 3 H s 42 0.493859 4 H s - - Vector 48 Occ=0.000000D+00 E= 2.736111D+00 - MO Center= -1.8D-16, -1.5D-13, 2.4D-10, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.893509 1 C s 29 -2.893509 2 C s - 6 -2.502192 1 C s 25 2.502192 2 C s - 9 1.515412 1 C pz 28 1.515412 2 C pz - 13 -1.265141 1 C pz 32 -1.265141 2 C pz - 19 -1.142761 1 C dzz 38 1.142761 2 C dzz - - Vector 49 Occ=0.000000D+00 E= 4.174974D+00 - MO Center= -5.1D-16, -2.4D-14, -3.8D-09, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 2.137054 1 C s 21 2.137054 2 C s - 17 -1.331674 1 C dyy 36 -1.331674 2 C dyy - 14 -1.310974 1 C dxx 33 -1.310974 2 C dxx - 19 -1.256875 1 C dzz 38 -1.256875 2 C dzz - 6 1.197265 1 C s 25 1.197265 2 C s - - Vector 50 Occ=0.000000D+00 E= 4.262451D+00 - MO Center= -1.3D-15, -1.7D-14, 3.8D-09, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.415945 1 C s 29 -2.415945 2 C s - 6 -2.052186 1 C s 25 2.052186 2 C s - 2 -1.978623 1 C s 21 1.978623 2 C s - 19 1.722456 1 C dzz 38 -1.722456 2 C dzz - 17 1.279138 1 C dyy 36 -1.279138 2 C dyy - + 9 1.249309 1 C pz 28 -1.249309 2 C pz + 13 -0.978338 1 C pz 32 0.978338 2 C pz + 10 -0.710429 1 C s 29 -0.710429 2 C s + 5 -0.592820 1 C pz 24 0.592820 2 C pz + 6 0.329226 1 C s 25 0.329226 2 C s + alpha - beta orbital overlaps ----------------------------- @@ -1593,7 +1121,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Expectation value of S2: -------------------------- = -0.0000 (Exact = 0.0000) - + center of mass -------------- @@ -1604,44 +1132,44 @@ File balance: exchanges= 0 moved= 0 time= 0.0 71.989375139334 0.000000000000 0.000000000000 0.000000000000 59.738182623884 0.000000000000 0.000000000000 0.000000000000 12.251192515450 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -11.898238 -5.949119 -5.949119 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 -0.000000 0.000000 0.000000 - 2 0 2 0 -9.252398 -10.704235 -10.704235 12.156071 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -9.192148 -24.947338 -24.947338 40.702528 - - Parallel integral file used 12 records with 0 large values + 2 2 0 0 -11.898234 -5.949117 -5.949117 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -9.252407 -10.704239 -10.704239 12.156071 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -9.192155 -24.947342 -24.947342 40.702528 + + + Parallel integral file used 10 records with 0 large values + + + Task times cpu: 2.7s wall: 3.1s - Task times cpu: 0.8s wall: 0.8s - - NWChem Input Module ------------------- - - - + + + NWChem DFT Module ----------------- - - + + C2F4 C2H4 with displacement: 04.00 Angstroms - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -1654,7 +1182,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + ag 24 au 6 b1g 18 @@ -1663,9 +1191,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b2u 24 b3g 9 b3u 18 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1677,13 +1205,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 + Maximum number of iterations: 30 AO basis - number of functions: 114 number of shells: 48 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- B3LYP Method XC Potential @@ -1692,7 +1220,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -1705,36 +1233,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 98 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters + dE off: 2 iters 30 iters 30 iters + - Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 + - Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -472.84000639 - + Non-variational initial energy ------------------------------ @@ -1743,18 +1271,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2-e energy = 424.264065 HOMO = -0.192548 LUMO = 0.065087 - - + + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: - + 1 ag 2 b2u 3 b3u 4 b1g 5 ag 6 b2u 7 ag 8 b2u 9 b3u 10 b1g 11 ag 12 b2u 13 b3u 14 ag 15 b1g @@ -1762,18 +1290,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 b3u 22 b1g 23 ag 24 b1u 25 ag 26 b2u 27 b3u 28 b1u 29 b3g 30 b1g 31 ag 32 b2u 33 b3u 34 b3g - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: - + 1 ag 2 b2u 3 b3u 4 b1g 5 ag 6 b2u 7 ag 8 b2u 9 b3u 10 b1g 11 ag 12 b2u 13 b3u 14 ag 15 b1g @@ -1781,67 +1309,65 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 b3u 22 b1g 23 ag 24 b1u 25 ag 26 b2u 27 b3u 28 b1u 29 b3g 30 b1g 31 ag 32 b2u 33 b3u 34 b3g - - Time after variat. SCF: 1.1 - Time prior to 1st pass: 1.1 - Local filesystem for scratch_dir + + Time after variat. SCF: 3.1 + Time prior to 1st pass: 3.2 Integral file = ./cdft456.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 30 Max. records in file = 590437 - No. of bits per label = 8 No. of bits per value = 64 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 56 Max. records in file = 94999998 + No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.875D+05 #integrals = 2.922D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 0 moved= 0 time= 0.0 +File balance: exchanges= 1 moved= 1 time= 0.0 - Local filesystem for scratch_dir Grid_pts file = ./cdft456.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 3148748 + Max. records in memory = 9 Max. recs in file = 506625431 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 24.16 24164932 - Stack Space remaining (MW): 26.21 26213260 + Heap Space remaining (MW): 2.23 2225508 + Stack Space remaining (MW): 13.11 13106060 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -475.3629919962 -7.19D+02 7.99D-03 4.20D-01 1.3 + d= 0,ls=0.0,diis 1 -475.3629920227 -7.19D+02 7.99D-03 4.20D-01 4.0 7.99D-03 4.20D-01 - d= 0,ls=0.0,diis 2 -475.2383842351 1.25D-01 4.58D-03 8.49D-01 1.4 + d= 0,ls=0.0,diis 2 -475.2383842614 1.25D-01 4.58D-03 8.49D-01 4.3 4.58D-03 8.49D-01 - d= 0,ls=0.0,diis 3 -475.5303949672 -2.92D-01 7.17D-04 2.01D-02 1.4 + d= 0,ls=0.0,diis 3 -475.5303949938 -2.92D-01 7.17D-04 2.01D-02 4.6 7.17D-04 2.01D-02 - d= 0,ls=0.0,diis 4 -475.5356389998 -5.24D-03 2.12D-04 2.03D-03 1.5 + d= 0,ls=0.0,diis 4 -475.5356390263 -5.24D-03 2.12D-04 2.03D-03 4.8 2.12D-04 2.03D-03 - d= 0,ls=0.0,diis 5 -475.5363132139 -6.74D-04 5.89D-05 2.72D-06 1.6 + d= 0,ls=0.0,diis 5 -475.5363132134 -6.74D-04 5.89D-05 2.72D-06 5.1 5.89D-05 2.72D-06 Resetting Diis - d= 0,ls=0.0,diis 6 -475.5363143230 -1.11D-06 9.42D-06 6.31D-08 1.7 + d= 0,ls=0.0,diis 6 -475.5363143225 -1.11D-06 9.42D-06 6.31D-08 5.5 9.42D-06 6.31D-08 - d= 0,ls=0.0,diis 7 -475.5363143486 -2.56D-08 3.06D-07 2.22D-10 1.7 + d= 0,ls=0.0,diis 7 -475.5363143481 -2.56D-08 3.06D-07 2.22D-10 5.8 3.06D-07 2.22D-10 - Total DFT energy = -475.536314348562 - One electron energy = -1143.074544433175 - Coulomb energy = 476.148249680315 - Exchange-Corr. energy = -52.601312655569 - Nuclear repulsion energy = 243.991293059868 + Total DFT energy = -475.536314348057 + One electron energy = -1143.074544436902 + Coulomb energy = 476.148249684420 + Exchange-Corr. energy = -52.601312655442 + Nuclear repulsion energy = 243.991293059867 - Numeric. integr. density = 47.999999417960 + Numeric. integr. density = 47.999999416934 + + Total iterative time = 2.6s - Total iterative time = 0.6s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- ag 6.0 6.0 @@ -1852,125 +1378,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b2u 5.0 5.0 b3g 1.0 1.0 b3u 4.0 4.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-2.478352D+01 Symmetry=b2u - MO Center= 1.9D-09, 1.4D-09, -3.6D-23, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.496330 3 F s 58 0.496330 4 F s - 77 -0.496330 5 F s 96 -0.496330 6 F s - - Vector 2 Occ=1.000000D+00 E=-2.478352D+01 Symmetry=b1g - MO Center= -1.9D-09, 4.0D-18, 2.4D-32, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.496369 3 F s 58 -0.496369 4 F s - 77 0.496369 5 F s 96 -0.496369 6 F s - - Vector 3 Occ=1.000000D+00 E=-2.478352D+01 Symmetry=ag - MO Center= 1.4D-10, -1.4D-09, 4.9D-18, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.496360 3 F s 58 0.496360 4 F s - 77 0.496360 5 F s 96 0.496360 6 F s - - Vector 4 Occ=1.000000D+00 E=-2.478352D+01 Symmetry=b3u - MO Center= -1.4D-10, 2.6D-17, -1.3D-19, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.496319 3 F s 58 -0.496319 4 F s - 77 -0.496319 5 F s 96 0.496319 6 F s - - Vector 5 Occ=1.000000D+00 E=-1.039286D+01 Symmetry=ag - MO Center= 6.1D-21, -5.4D-17, -8.9D-33, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.702158 1 C s 20 0.702158 2 C s - 2 0.034561 1 C s 21 0.034561 2 C s - + Vector 6 Occ=1.000000D+00 E=-1.039192D+01 Symmetry=b2u - MO Center= 9.6D-21, -1.4D-17, 1.3D-34, r^2= 4.6D-01 + MO Center= -2.1D-20, 7.4D-17, -2.1D-35, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.702484 1 C s 20 -0.702484 2 C s - 2 0.035281 1 C s 21 -0.035281 2 C s - + Vector 7 Occ=1.000000D+00 E=-1.331675D+00 Symmetry=ag - MO Center= -1.1D-17, 2.0D-16, 3.8D-32, r^2= 2.8D+00 + MO Center= 2.5D-17, -6.6D-17, -6.9D-33, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.237303 3 F s 59 0.237303 4 F s 78 0.237303 5 F s 97 0.237303 6 F s 44 0.207938 3 F s 63 0.207938 4 F s 82 0.207938 5 F s 101 0.207938 6 F s - 2 0.132151 1 C s 21 0.132151 2 C s - + Vector 8 Occ=1.000000D+00 E=-1.317635D+00 Symmetry=b2u - MO Center= 9.8D-18, 3.6D-17, 1.1D-33, r^2= 2.9D+00 + MO Center= 4.5D-14, 1.4D-15, -2.2D-18, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.244429 3 F s 59 0.244429 4 F s 78 -0.244429 5 F s 97 -0.244429 6 F s 44 0.217099 3 F s 63 0.217099 4 F s 82 -0.217099 5 F s 101 -0.217099 6 F s - 10 0.122023 1 C s 29 -0.122023 2 C s - + Vector 9 Occ=1.000000D+00 E=-1.275225D+00 Symmetry=b3u - MO Center= -1.1D-17, 8.9D-17, 6.4D-33, r^2= 3.0D+00 + MO Center= -6.2D-16, -1.1D-13, 2.8D-17, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.259119 3 F s 59 -0.259119 4 F s 78 -0.259119 5 F s 97 0.259119 6 F s 44 0.225053 3 F s 63 -0.225053 4 F s 82 -0.225053 5 F s 101 0.225053 6 F s - 3 0.113632 1 C px 22 0.113632 2 C px - + Vector 10 Occ=1.000000D+00 E=-1.264678D+00 Symmetry=b1g - MO Center= -2.3D-16, -8.1D-16, -1.8D-16, r^2= 3.1D+00 + MO Center= -4.3D-14, 1.0D-13, 3.6D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 0.262274 3 F s 63 -0.262274 4 F s 82 0.262274 5 F s 101 -0.262274 6 F s 40 0.258245 3 F s 59 -0.258245 4 F s 78 0.258245 5 F s 97 -0.258245 6 F s - 39 -0.115983 3 F s 58 0.115983 4 F s - + Vector 11 Occ=1.000000D+00 E=-8.282718D-01 Symmetry=ag - MO Center= -2.2D-17, -7.4D-17, 2.5D-30, r^2= 1.5D+00 + MO Center= 1.5D-15, 9.3D-15, -2.0D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.294966 1 C s 21 0.294966 2 C s 4 -0.209453 1 C py 6 0.209545 1 C s 23 0.209453 2 C py 25 0.209545 2 C s - 1 -0.141459 1 C s 20 -0.141459 2 C s - 44 -0.120701 3 F s 63 -0.120701 4 F s - + Vector 12 Occ=1.000000D+00 E=-6.835370D-01 Symmetry=b2u - MO Center= -3.1D-15, 1.3D-14, 8.2D-18, r^2= 3.5D+00 + MO Center= 1.3D-15, -6.3D-15, -2.6D-17, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.233582 3 F px 60 -0.233582 4 F px 79 0.233582 5 F px 98 -0.233582 6 F px 2 -0.195625 1 C s 21 0.195625 2 C s 6 -0.172901 1 C s 25 0.172901 2 C s - 44 0.147063 3 F s 63 0.147063 4 F s - + Vector 13 Occ=1.000000D+00 E=-6.397683D-01 Symmetry=ag - MO Center= -2.1D-14, -1.4D-14, 1.5D-15, r^2= 3.0D+00 + MO Center= -7.7D-14, -6.2D-15, -1.0D-15, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.287869 1 C py 23 -0.287869 2 C py 41 -0.257606 3 F px 60 0.257606 4 F px 79 0.257606 5 F px 98 -0.257606 6 F px - 45 -0.137468 3 F px 64 0.137468 4 F px - 83 0.137468 5 F px 102 -0.137468 6 F px - + Vector 14 Occ=1.000000D+00 E=-6.324068D-01 Symmetry=b3u - MO Center= 2.4D-14, 7.1D-16, 5.7D-30, r^2= 3.3D+00 + MO Center= 7.3D-14, 3.3D-15, -1.5D-16, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.258742 1 C px 22 0.258742 2 C px @@ -1978,9 +1459,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 80 -0.212267 5 F py 99 0.212267 6 F py 41 -0.169305 3 F px 60 -0.169305 4 F px 79 -0.169305 5 F px 98 -0.169305 6 F px - + Vector 15 Occ=1.000000D+00 E=-5.891035D-01 Symmetry=b1g - MO Center= 3.3D-15, -1.1D-16, -2.6D-30, r^2= 3.6D+00 + MO Center= -3.1D-15, 9.9D-16, 2.8D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.229598 1 C px 22 -0.229598 2 C px @@ -1988,9 +1469,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 79 0.216465 5 F px 98 0.216465 6 F px 42 -0.210591 3 F py 61 0.210591 4 F py 80 0.210591 5 F py 99 -0.210591 6 F py - + Vector 16 Occ=1.000000D+00 E=-5.768463D-01 Symmetry=b1u - MO Center= -4.2D-15, -1.9D-14, -1.4D-15, r^2= 2.7D+00 + MO Center= 4.3D-15, 9.4D-15, 1.2D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.258930 3 F pz 62 0.258930 4 F pz @@ -1998,9 +1479,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.246531 1 C pz 24 0.246531 2 C pz 47 0.156140 3 F pz 66 0.156140 4 F pz 85 0.156140 5 F pz 104 0.156140 6 F pz - + Vector 17 Occ=1.000000D+00 E=-5.336600D-01 Symmetry=b3g - MO Center= -5.2D-15, 1.8D-14, 3.3D-16, r^2= 3.3D+00 + MO Center= -5.2D-17, -9.0D-15, 2.8D-17, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.307161 3 F pz 62 0.307161 4 F pz @@ -2008,9 +1489,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 47 0.188905 3 F pz 66 0.188905 4 F pz 85 -0.188905 5 F pz 104 -0.188905 6 F pz 5 0.153477 1 C pz 24 -0.153477 2 C pz - + Vector 18 Occ=1.000000D+00 E=-5.069766D-01 Symmetry=b2u - MO Center= -2.2D-15, 5.9D-16, -1.5D-19, r^2= 3.5D+00 + MO Center= -2.4D-16, 2.6D-16, 2.7D-21, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.305678 3 F py 61 0.305678 4 F py @@ -2018,29 +1499,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 10 -0.276415 1 C s 29 0.276415 2 C s 46 0.188128 3 F py 65 0.188128 4 F py 84 0.188128 5 F py 103 0.188128 6 F py - + Vector 19 Occ=1.000000D+00 E=-4.848498D-01 Symmetry=b2g - MO Center= 4.3D-15, 7.3D-17, 1.3D-19, r^2= 3.5D+00 + MO Center= -3.0D-15, 1.6D-13, 1.9D-15, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.337915 3 F pz 62 -0.337915 4 F pz 81 -0.337915 5 F pz 100 0.337915 6 F pz 47 0.213131 3 F pz 66 -0.213131 4 F pz 85 -0.213131 5 F pz 104 0.213131 6 F pz - 51 0.045190 3 F pz 70 -0.045190 4 F pz - + Vector 20 Occ=1.000000D+00 E=-4.787209D-01 Symmetry=au - MO Center= 5.1D-15, -1.6D-16, 1.8D-16, r^2= 3.5D+00 + MO Center= -1.0D-16, -1.6D-13, 9.7D-16, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.341742 3 F pz 62 -0.341742 4 F pz 81 0.341742 5 F pz 100 -0.341742 6 F pz 47 0.216975 3 F pz 66 -0.216975 4 F pz 85 0.216975 5 F pz 104 -0.216975 6 F pz - 51 0.039234 3 F pz 70 -0.039234 4 F pz - + Vector 21 Occ=1.000000D+00 E=-4.751398D-01 Symmetry=b3u - MO Center= -2.9D-15, 1.4D-16, 8.1D-32, r^2= 3.5D+00 + MO Center= 6.7D-16, 8.5D-16, -1.8D-15, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.275693 3 F px 60 0.275693 4 F px @@ -2048,9 +1527,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 -0.202148 3 F py 61 0.202148 4 F py 80 -0.202148 5 F py 99 0.202148 6 F py 45 0.171886 3 F px 64 0.171886 4 F px - + Vector 22 Occ=1.000000D+00 E=-4.707610D-01 Symmetry=ag - MO Center= 3.9D-18, -2.9D-16, 7.8D-17, r^2= 3.2D+00 + MO Center= 2.5D-15, -3.9D-16, 2.3D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.314286 3 F py 61 0.314286 4 F py @@ -2058,9 +1537,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 46 0.198128 3 F py 65 0.198128 4 F py 84 -0.198128 5 F py 103 -0.198128 6 F py 4 -0.191350 1 C py 23 0.191350 2 C py - + Vector 23 Occ=1.000000D+00 E=-4.553534D-01 Symmetry=b1g - MO Center= 2.3D-15, -7.6D-17, -4.7D-31, r^2= 3.5D+00 + MO Center= 8.9D-17, -4.7D-15, -1.6D-15, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 -0.250644 3 F py 61 0.250644 4 F py @@ -2068,9 +1547,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.249030 3 F px 60 0.249030 4 F px 79 -0.249030 5 F px 98 -0.249030 6 F px 46 -0.160549 3 F py 65 0.160549 4 F py - + Vector 24 Occ=1.000000D+00 E=-2.786853D-01 Symmetry=b1u - MO Center= -1.1D-16, 1.2D-15, -1.5D-16, r^2= 2.0D+00 + MO Center= -1.3D-15, 2.4D-15, -1.6D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.401340 1 C pz 24 0.401340 2 C pz @@ -2078,9 +1557,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 43 -0.228263 3 F pz 62 -0.228263 4 F pz 81 -0.228263 5 F pz 100 -0.228263 6 F pz 47 -0.163112 3 F pz 66 -0.163112 4 F pz - + Vector 25 Occ=0.000000D+00 E=-7.393217D-03 Symmetry=ag - MO Center= 3.4D-16, -1.4D-16, -1.6D-16, r^2= 8.7D+00 + MO Center= -6.2D-16, 9.6D-16, 9.5D-16, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.073087 1 C s 29 1.073087 2 C s @@ -2088,9 +1567,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 86 -0.456055 5 F s 105 -0.456055 6 F s 6 0.305867 1 C s 25 0.305867 2 C s 12 0.282968 1 C py 31 -0.282968 2 C py - + Vector 26 Occ=0.000000D+00 E= 8.303258D-03 Symmetry=b3g - MO Center= 4.3D-18, 1.1D-16, -4.6D-19, r^2= 1.9D+00 + MO Center= 5.8D-17, -1.8D-15, -7.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.542619 1 C pz 28 -0.542619 2 C pz @@ -2098,9 +1577,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 0.338041 1 C pz 32 -0.338041 2 C pz 43 -0.179960 3 F pz 62 -0.179960 4 F pz 81 0.179960 5 F pz 100 0.179960 6 F pz - + Vector 27 Occ=0.000000D+00 E= 1.705014D-02 Symmetry=b3u - MO Center= -4.4D-16, 2.2D-16, 6.8D-31, r^2= 6.8D+00 + MO Center= -4.1D-17, -4.3D-16, 1.0D-17, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.557778 1 C px 30 0.557778 2 C px @@ -2108,9 +1587,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 -0.405138 3 F s 67 0.405138 4 F s 86 0.405138 5 F s 105 -0.405138 6 F s 3 0.272298 1 C px 22 0.272298 2 C px - + Vector 28 Occ=0.000000D+00 E= 2.500744D-02 Symmetry=b2u - MO Center= -5.0D-14, 1.1D-13, -3.4D-16, r^2= 1.2D+01 + MO Center= 6.0D-14, 1.3D-14, 6.1D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.493093 1 C s 29 -5.493093 2 C s @@ -2118,39 +1597,33 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.462029 1 C s 25 0.462029 2 C s 48 0.334431 3 F s 67 0.334431 4 F s 86 -0.334431 5 F s 105 -0.334431 6 F s - + Vector 29 Occ=0.000000D+00 E= 4.983308D-02 Symmetry=b1u - MO Center= 2.0D-15, 5.9D-16, 2.2D-16, r^2= 9.9D+00 + MO Center= -4.4D-18, -9.3D-16, 6.1D-18, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.669180 1 C pz 32 0.669180 2 C pz - 9 -0.126658 1 C pz 28 -0.126658 2 C pz - 5 -0.118939 1 C pz 24 -0.118939 2 C pz - 51 -0.090162 3 F pz 70 -0.090162 4 F pz - 89 -0.090162 5 F pz 108 -0.090162 6 F pz - + Vector 30 Occ=0.000000D+00 E= 8.346920D-02 Symmetry=ag - MO Center= -4.0D-17, -9.6D-14, -2.0D-15, r^2= 1.4D+01 + MO Center= 1.1D-16, -9.5D-15, 8.2D-17, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.155496 1 C py 31 -2.155496 2 C py 50 -0.259562 3 F py 69 -0.259562 4 F py 88 0.259562 5 F py 107 0.259562 6 F py 10 0.196454 1 C s 29 0.196454 2 C s - 4 -0.091627 1 C py 23 0.091627 2 C py - + Vector 31 Occ=0.000000D+00 E= 8.411684D-02 Symmetry=b1g - MO Center= 5.2D-14, 2.8D-15, 2.7D-30, r^2= 1.6D+01 + MO Center= -6.3D-14, 1.7D-13, -1.0D-15, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.328348 1 C px 30 -3.328348 2 C px 48 -0.830448 3 F s 67 0.830448 4 F s 86 -0.830448 5 F s 105 0.830448 6 F s 7 0.358926 1 C px 26 -0.358926 2 C px - 3 0.064593 1 C px 22 -0.064593 2 C px - + Vector 32 Occ=0.000000D+00 E= 8.747763D-02 Symmetry=b3u - MO Center= -4.0D-16, -1.4D-16, -2.8D-30, r^2= 7.6D+00 + MO Center= -2.8D-16, -1.7D-13, -1.7D-17, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.778341 1 C px 30 0.778341 2 C px @@ -2158,29 +1631,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 86 0.487253 5 F s 105 -0.487253 6 F s 3 -0.324882 1 C px 22 -0.324882 2 C px 7 -0.315540 1 C px 26 -0.315540 2 C px - + Vector 33 Occ=0.000000D+00 E= 9.178090D-02 Symmetry=b3g - MO Center= -5.1D-15, -1.6D-17, -1.6D-15, r^2= 1.3D+01 + MO Center= -1.4D-17, 5.2D-16, -1.3D-17, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.541382 1 C pz 32 -2.541382 2 C pz 51 -0.166875 3 F pz 70 -0.166875 4 F pz 89 0.166875 5 F pz 108 0.166875 6 F pz - 5 -0.121778 1 C pz 24 0.121778 2 C pz - 9 -0.118453 1 C pz 28 0.118453 2 C pz - + Vector 34 Occ=0.000000D+00 E= 1.053354D-01 Symmetry=b2u - MO Center= -4.7D-14, 3.4D-13, 1.1D-16, r^2= 1.1D+01 + MO Center= 2.5D-15, 3.7D-13, 1.3D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 33.167674 1 C s 29 -33.167674 2 C s + 10 33.167676 1 C s 29 -33.167676 2 C s 12 -9.160082 1 C py 31 -9.160082 2 C py 6 1.153500 1 C s 25 -1.153500 2 C s 48 -0.413413 3 F s 67 -0.413413 4 F s 86 0.413413 5 F s 105 0.413413 6 F s - + Vector 35 Occ=0.000000D+00 E= 1.820948D-01 Symmetry=ag - MO Center= 2.6D-16, -1.2D-14, 1.3D-15, r^2= 5.7D+00 + MO Center= 1.3D-14, 4.3D-11, -3.1D-16, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.182753 1 C s 25 1.182753 2 C s @@ -2188,9 +1659,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 44 -0.567657 3 F s 63 -0.567657 4 F s 82 -0.567657 5 F s 101 -0.567657 6 F s 48 0.533446 3 F s 67 0.533446 4 F s - + Vector 36 Occ=0.000000D+00 E= 1.827135D-01 Symmetry=b2u - MO Center= -1.9D-13, -5.4D-14, 2.1D-15, r^2= 9.4D+00 + MO Center= 6.9D-14, -4.4D-11, 2.1D-17, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 39.835413 1 C s 29 -39.835413 2 C s @@ -2198,9 +1669,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 -1.192791 3 F s 67 -1.192791 4 F s 86 1.192791 5 F s 105 1.192791 6 F s 6 -1.001431 1 C s 25 1.001431 2 C s - + Vector 37 Occ=0.000000D+00 E= 2.004035D-01 Symmetry=ag - MO Center= 1.3D-15, 5.3D-13, 2.9D-16, r^2= 7.5D+00 + MO Center= 4.4D-14, 4.6D-13, 2.2D-16, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.618870 3 F px 68 -0.618870 4 F px @@ -2208,19 +1679,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.505003 1 C s 25 0.505003 2 C s 48 -0.250025 3 F s 67 -0.250025 4 F s 86 -0.250025 5 F s 105 -0.250025 6 F s - + Vector 38 Occ=0.000000D+00 E= 2.048730D-01 Symmetry=b2g - MO Center= 7.2D-15, 4.4D-16, 4.9D-16, r^2= 7.4D+00 + MO Center= -1.1D-14, -1.4D-14, 1.7D-16, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.677983 3 F pz 70 -0.677983 4 F pz 89 -0.677983 5 F pz 108 0.677983 6 F pz 47 -0.201809 3 F pz 66 0.201809 4 F pz 85 0.201809 5 F pz 104 -0.201809 6 F pz - 43 -0.123336 3 F pz 62 0.123336 4 F pz - + Vector 39 Occ=0.000000D+00 E= 2.425024D-01 Symmetry=b2u - MO Center= -2.0D-16, -1.3D-13, -3.2D-16, r^2= 9.7D+00 + MO Center= -3.6D-14, 5.2D-14, 3.9D-16, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.325909 1 C py 27 1.325909 2 C py @@ -2228,9 +1698,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 87 0.987041 5 F px 106 -0.987041 6 F px 48 -0.767011 3 F s 67 -0.767011 4 F s 86 0.767011 5 F s 105 0.767011 6 F s - + Vector 40 Occ=0.000000D+00 E= 2.456674D-01 Symmetry=b3u - MO Center= 7.5D-15, -2.1D-14, -6.7D-16, r^2= 9.0D+00 + MO Center= -8.4D-14, 6.7D-15, -1.1D-15, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.842963 3 F py 69 -0.842963 4 F py @@ -2238,19 +1708,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 -0.737017 3 F s 67 0.737017 4 F s 86 0.737017 5 F s 105 -0.737017 6 F s 7 0.646905 1 C px 26 0.646905 2 C px - + Vector 41 Occ=0.000000D+00 E= 2.858911D-01 Symmetry=au - MO Center= 1.1D-14, -4.9D-16, -1.8D-15, r^2= 8.7D+00 + MO Center= 8.7D-16, 1.3D-14, 9.9D-16, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.880095 3 F pz 70 -0.880095 4 F pz 89 0.880095 5 F pz 108 -0.880095 6 F pz 47 -0.221475 3 F pz 66 0.221475 4 F pz 85 -0.221475 5 F pz 104 0.221475 6 F pz - 43 -0.111621 3 F pz 62 0.111621 4 F pz - + Vector 42 Occ=0.000000D+00 E= 2.891503D-01 Symmetry=ag - MO Center= -1.3D-14, 1.4D-12, 2.5D-14, r^2= 7.3D+00 + MO Center= 1.3D-13, 3.1D-12, 2.1D-14, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -2.160950 3 F s 67 -2.160950 4 F s @@ -2258,9 +1727,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 2.145971 1 C s 25 2.145971 2 C s 10 1.460928 1 C s 29 1.460928 2 C s 8 0.637972 1 C py 27 -0.637972 2 C py - + Vector 43 Occ=0.000000D+00 E= 2.933738D-01 Symmetry=b1u - MO Center= -9.0D-15, 2.4D-14, -2.5D-14, r^2= 9.4D+00 + MO Center= 1.1D-14, 6.3D-16, -2.1D-14, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.970305 3 F pz 70 0.970305 4 F pz @@ -2268,9 +1737,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 -0.808367 1 C pz 32 -0.808367 2 C pz 9 -0.254979 1 C pz 28 -0.254979 2 C pz 47 -0.210123 3 F pz 66 -0.210123 4 F pz - + Vector 44 Occ=0.000000D+00 E= 3.090775D-01 Symmetry=b3u - MO Center= 6.6D-14, -8.7D-14, 5.1D-16, r^2= 1.0D+01 + MO Center= -1.2D-13, 1.9D-16, 8.6D-16, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.490427 3 F px 68 1.490427 4 F px @@ -2278,9 +1747,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 -1.148835 1 C px 30 -1.148835 2 C px 45 -0.190898 3 F px 64 -0.190898 4 F px 83 -0.190898 5 F px 102 -0.190898 6 F px - + Vector 45 Occ=0.000000D+00 E= 3.115026D-01 Symmetry=b2u - MO Center= -5.8D-14, -2.2D-12, 1.9D-15, r^2= 1.2D+01 + MO Center= -2.7D-15, -3.5D-12, 7.4D-18, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.467778 1 C s 29 -11.467778 2 C s @@ -2288,9 +1757,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 1.157495 3 F s 67 1.157495 4 F s 86 -1.157495 5 F s 105 -1.157495 6 F s 50 0.894020 3 F py 69 0.894020 4 F py - + Vector 46 Occ=0.000000D+00 E= 3.234728D-01 Symmetry=b1g - MO Center= -1.3D-14, 1.2D-13, 1.7D-15, r^2= 1.1D+01 + MO Center= -4.2D-14, 3.4D-15, 9.5D-18, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 4.124195 1 C px 30 -4.124195 2 C px @@ -2298,9 +1767,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 87 1.200707 5 F px 106 1.200707 6 F px 50 -1.070943 3 F py 69 1.070943 4 F py 88 1.070943 5 F py 107 -1.070943 6 F py - + Vector 47 Occ=0.000000D+00 E= 3.402599D-01 Symmetry=ag - MO Center= -5.6D-15, 2.4D-13, 1.3D-16, r^2= 1.1D+01 + MO Center= -1.8D-14, -4.0D-14, 2.8D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.545888 1 C py 31 -2.545888 2 C py @@ -2308,9 +1777,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 88 1.146115 5 F py 107 1.146115 6 F py 10 0.418379 1 C s 29 0.418379 2 C s 8 0.352458 1 C py 27 -0.352458 2 C py - + Vector 48 Occ=0.000000D+00 E= 3.444031D-01 Symmetry=b3g - MO Center= -5.0D-15, -2.1D-14, -3.8D-15, r^2= 1.1D+01 + MO Center= 5.6D-16, 6.4D-16, 1.3D-17, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.968228 1 C pz 32 -2.968228 2 C pz @@ -2318,9 +1787,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 89 1.213644 5 F pz 108 1.213644 6 F pz 9 0.507591 1 C pz 28 -0.507591 2 C pz 47 0.212103 3 F pz 66 0.212103 4 F pz - + Vector 49 Occ=0.000000D+00 E= 3.538681D-01 Symmetry=b3u - MO Center= -4.4D-14, 2.0D-13, -3.4D-16, r^2= 8.6D+00 + MO Center= 3.7D-14, -5.1D-14, 2.6D-17, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 2.867024 3 F s 67 -2.867024 4 F s @@ -2328,9 +1797,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 49 -0.885268 3 F px 68 -0.885268 4 F px 87 -0.885268 5 F px 106 -0.885268 6 F px 7 -0.802165 1 C px 26 -0.802165 2 C px - + Vector 50 Occ=0.000000D+00 E= 3.619127D-01 Symmetry=b1g - MO Center= -2.0D-14, 5.3D-15, 7.6D-20, r^2= 1.0D+01 + MO Center= 4.7D-14, -2.4D-13, -8.1D-19, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.247335 3 F px 68 1.247335 4 F px @@ -2338,9 +1807,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 -0.792437 3 F py 69 0.792437 4 F py 88 0.792437 5 F py 107 -0.792437 6 F py 11 -0.764278 1 C px 30 0.764278 2 C px - + Vector 51 Occ=0.000000D+00 E= 4.168147D-01 Symmetry=b1g - MO Center= -4.5D-13, -1.7D-13, 3.2D-16, r^2= 7.8D+00 + MO Center= 2.2D-14, 1.7D-13, -2.2D-17, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 4.000497 3 F s 67 -4.000497 4 F s @@ -2348,9 +1817,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 -2.041722 1 C px 26 2.041722 2 C px 49 -1.631219 3 F px 68 -1.631219 4 F px 87 1.631219 5 F px 106 1.631219 6 F px - + Vector 52 Occ=0.000000D+00 E= 4.436518D-01 Symmetry=b1g - MO Center= 1.2D-13, -8.8D-14, -1.9D-16, r^2= 4.9D+00 + MO Center= -7.3D-15, 1.2D-13, 2.6D-17, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.156535 1 C px 30 -2.156535 2 C px @@ -2358,745 +1827,109 @@ File balance: exchanges= 0 moved= 0 time= 0.0 86 -1.924692 5 F s 105 1.924692 6 F s 7 1.354873 1 C px 26 -1.354873 2 C px 3 0.625105 1 C px 22 -0.625105 2 C px - + Vector 53 Occ=0.000000D+00 E= 4.504991D-01 Symmetry=b2u - MO Center= 9.1D-14, 7.3D-14, 6.2D-16, r^2= 5.0D+00 + MO Center= -4.7D-14, 6.3D-14, -1.3D-17, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 26.319973 1 C s 29 -26.319973 2 C s - 12 -6.872687 1 C py 31 -6.872687 2 C py + 10 26.319975 1 C s 29 -26.319975 2 C s + 12 -6.872688 1 C py 31 -6.872688 2 C py 6 4.206788 1 C s 25 -4.206788 2 C s 8 -2.168741 1 C py 27 -2.168741 2 C py 48 -1.600519 3 F s 67 -1.600519 4 F s - + Vector 54 Occ=0.000000D+00 E= 4.812938D-01 Symmetry=b2u - MO Center= 5.6D-13, 2.8D-13, 1.0D-15, r^2= 6.0D+00 + MO Center= -5.4D-14, 7.1D-13, -3.3D-18, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 33.026493 1 C s 29 -33.026493 2 C s - 12 -8.249362 1 C py 31 -8.249362 2 C py + 10 33.026489 1 C s 29 -33.026489 2 C s + 12 -8.249361 1 C py 31 -8.249361 2 C py 48 -2.880585 3 F s 67 -2.880585 4 F s 86 2.880585 5 F s 105 2.880585 6 F s 8 1.849957 1 C py 27 1.849957 2 C py - + Vector 55 Occ=0.000000D+00 E= 6.163478D-01 Symmetry=b1u - MO Center= -4.0D-17, -2.2D-16, -1.3D-16, r^2= 3.2D+00 + MO Center= 1.9D-16, 6.1D-16, 3.2D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.035178 1 C pz 28 1.035178 2 C pz 5 -0.733557 1 C pz 24 -0.733557 2 C pz 51 -0.254712 3 F pz 70 -0.254712 4 F pz 89 -0.254712 5 F pz 108 -0.254712 6 F pz - 13 -0.118895 1 C pz 32 -0.118895 2 C pz - - Vector 56 Occ=0.000000D+00 E= 6.820261D-01 Symmetry=ag - MO Center= -2.6D-15, 7.1D-15, -4.1D-18, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.914501 1 C py 27 -1.914501 2 C py - 6 0.895601 1 C s 25 0.895601 2 C s - 12 0.526972 1 C py 31 -0.526972 2 C py - 4 -0.510993 1 C py 23 0.510993 2 C py - 44 -0.490495 3 F s 63 -0.490495 4 F s - - Vector 57 Occ=0.000000D+00 E= 7.538717D-01 Symmetry=b3g - MO Center= -5.8D-16, -1.2D-15, -9.2D-17, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 2.137015 1 C pz 28 -2.137015 2 C pz - 5 -0.747745 1 C pz 24 0.747745 2 C pz - 51 -0.562559 3 F pz 70 -0.562559 4 F pz - 89 0.562559 5 F pz 108 0.562559 6 F pz - 13 0.443703 1 C pz 32 -0.443703 2 C pz - - Vector 58 Occ=0.000000D+00 E= 8.135769D-01 Symmetry=b3u - MO Center= -6.7D-15, 2.1D-14, -5.3D-18, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.459345 1 C px 26 2.459345 2 C px - 48 -2.470094 3 F s 67 2.470094 4 F s - 86 2.470094 5 F s 105 -2.470094 6 F s - 49 0.910136 3 F px 68 0.910136 4 F px - 87 0.910136 5 F px 106 0.910136 6 F px - - Vector 59 Occ=0.000000D+00 E= 8.780431D-01 Symmetry=b2u - MO Center= 2.3D-14, -3.0D-14, 3.0D-17, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 6.496617 1 C py 27 6.496617 2 C py - 10 4.357084 1 C s 29 -4.357084 2 C s - 6 -3.149799 1 C s 25 3.149799 2 C s - 48 -2.430620 3 F s 67 -2.430620 4 F s - 86 2.430620 5 F s 105 2.430620 6 F s - - Vector 60 Occ=0.000000D+00 E= 9.774656D-01 Symmetry=ag - MO Center= 1.7D-15, -3.6D-14, 6.4D-17, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.767470 1 C s 25 4.767470 2 C s - 8 1.512049 1 C py 27 -1.512049 2 C py - 2 -1.430049 1 C s 21 -1.430049 2 C s - 48 -1.386586 3 F s 67 -1.386586 4 F s - 86 -1.386586 5 F s 105 -1.386586 6 F s - - Vector 61 Occ=0.000000D+00 E= 1.050954D+00 Symmetry=b1g - MO Center= 2.3D-14, -2.8D-15, -6.9D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.987198 1 C px 26 -7.987198 2 C px - 48 -4.905042 3 F s 67 4.905042 4 F s - 86 -4.905042 5 F s 105 4.905042 6 F s - 49 1.628133 3 F px 68 1.628133 4 F px - 87 -1.628133 5 F px 106 -1.628133 6 F px - - Vector 62 Occ=0.000000D+00 E= 1.177137D+00 Symmetry=b2u - MO Center= -1.1D-14, 8.0D-15, 3.3D-17, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 8.918006 1 C s 25 -8.918006 2 C s - 10 4.621941 1 C s 29 -4.621941 2 C s - 8 -1.957841 1 C py 27 -1.957841 2 C py - 2 -1.700665 1 C s 21 1.700665 2 C s - 48 -1.512649 3 F s 67 -1.512649 4 F s - - Vector 63 Occ=0.000000D+00 E= 1.206303D+00 Symmetry=b1u - MO Center= 6.7D-17, -1.4D-16, -3.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.829625 1 C dyz 37 -0.829625 2 C dyz - 54 -0.308222 3 F dxz 73 0.308222 4 F dxz - 92 0.308222 5 F dxz 111 -0.308222 6 F dxz - 47 0.190021 3 F pz 66 0.190021 4 F pz - 85 0.190021 5 F pz 104 0.190021 6 F pz - - Vector 64 Occ=0.000000D+00 E= 1.244177D+00 Symmetry=b2g - MO Center= 1.1D-16, 4.4D-17, 1.3D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.740199 1 C dxz 35 0.740199 2 C dxz - 47 0.270346 3 F pz 66 -0.270346 4 F pz - 85 -0.270346 5 F pz 104 0.270346 6 F pz - 56 -0.259898 3 F dyz 75 0.259898 4 F dyz - 94 -0.259898 5 F dyz 113 0.259898 6 F dyz - - Vector 65 Occ=0.000000D+00 E= 1.322110D+00 Symmetry=au - MO Center= 2.1D-16, -2.2D-17, 5.7D-17, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.536892 1 C dxz 35 -0.536892 2 C dxz - 47 0.434662 3 F pz 66 -0.434662 4 F pz - 85 0.434662 5 F pz 104 -0.434662 6 F pz - 43 -0.346274 3 F pz 62 0.346274 4 F pz - 81 -0.346274 5 F pz 100 0.346274 6 F pz - - Vector 66 Occ=0.000000D+00 E= 1.446014D+00 Symmetry=ag - MO Center= 2.7D-16, -2.7D-15, 4.5D-17, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.862497 3 F px 64 -0.862497 4 F px - 83 -0.862497 5 F px 102 0.862497 6 F px - 8 0.817041 1 C py 27 -0.817041 2 C py - 6 0.415069 1 C s 25 0.415069 2 C s - 41 -0.401274 3 F px 60 0.401274 4 F px - - Vector 67 Occ=0.000000D+00 E= 1.495520D+00 Symmetry=b2g - MO Center= -1.7D-15, 4.4D-15, 2.2D-16, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.671998 3 F pz 66 -0.671998 4 F pz - 85 -0.671998 5 F pz 104 0.671998 6 F pz - 43 -0.401399 3 F pz 62 0.401399 4 F pz - 81 0.401399 5 F pz 100 -0.401399 6 F pz - 16 -0.361418 1 C dxz 35 -0.361418 2 C dxz - - Vector 68 Occ=0.000000D+00 E= 1.555269D+00 Symmetry=b1g - MO Center= -1.2D-14, -1.9D-16, -4.8D-19, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.407682 1 C px 26 -1.407682 2 C px - 48 -0.942180 3 F s 67 0.942180 4 F s - 86 -0.942180 5 F s 105 0.942180 6 F s - 46 0.784594 3 F py 65 -0.784594 4 F py - 84 -0.784594 5 F py 103 0.784594 6 F py - - Vector 69 Occ=0.000000D+00 E= 1.557765D+00 Symmetry=b1u - MO Center= 1.8D-15, -2.2D-16, 2.4D-17, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.768030 3 F pz 66 0.768030 4 F pz - 85 0.768030 5 F pz 104 0.768030 6 F pz - 51 -0.521106 3 F pz 70 -0.521106 4 F pz - 89 -0.521106 5 F pz 108 -0.521106 6 F pz - 43 -0.434026 3 F pz 62 -0.434026 4 F pz - - Vector 70 Occ=0.000000D+00 E= 1.565695D+00 Symmetry=b2u - MO Center= -2.6D-14, -2.5D-14, 1.0D-16, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 8.023214 1 C s 29 -8.023214 2 C s - 12 -2.563564 1 C py 31 -2.563564 2 C py - 46 -0.773124 3 F py 65 -0.773124 4 F py - 84 -0.773124 5 F py 103 -0.773124 6 F py - 50 0.610911 3 F py 69 0.610911 4 F py - - Vector 71 Occ=0.000000D+00 E= 1.574478D+00 Symmetry=b3g - MO Center= 2.8D-16, -7.0D-16, -9.3D-17, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.170651 1 C pz 32 -1.170651 2 C pz - 47 0.828109 3 F pz 66 0.828109 4 F pz - 85 -0.828109 5 F pz 104 -0.828109 6 F pz - 51 -0.638111 3 F pz 70 -0.638111 4 F pz - 89 0.638111 5 F pz 108 0.638111 6 F pz - - Vector 72 Occ=0.000000D+00 E= 1.575264D+00 Symmetry=b3u - MO Center= 3.4D-16, -3.4D-16, -3.1D-16, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 -0.583150 3 F px 68 -0.583150 4 F px - 87 -0.583150 5 F px 106 -0.583150 6 F px - 45 0.560511 3 F px 64 0.560511 4 F px - 83 0.560511 5 F px 102 0.560511 6 F px - 46 -0.500083 3 F py 65 0.500083 4 F py - - Vector 73 Occ=0.000000D+00 E= 1.578132D+00 Symmetry=au - MO Center= -1.2D-16, -4.7D-15, -2.9D-16, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.616257 3 F pz 66 -0.616257 4 F pz - 85 0.616257 5 F pz 104 -0.616257 6 F pz - 16 -0.459285 1 C dxz 35 0.459285 2 C dxz - 51 -0.437277 3 F pz 70 0.437277 4 F pz - 89 -0.437277 5 F pz 108 0.437277 6 F pz - - Vector 74 Occ=0.000000D+00 E= 1.605091D+00 Symmetry=ag - MO Center= -4.2D-16, 6.9D-14, -2.3D-17, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.742743 1 C py 12 -0.744204 1 C py - 27 -0.742743 2 C py 31 0.744204 2 C py - 46 -0.709523 3 F py 65 -0.709523 4 F py - 84 0.709523 5 F py 103 0.709523 6 F py - 6 0.575996 1 C s 25 0.575996 2 C s - - Vector 75 Occ=0.000000D+00 E= 1.607166D+00 Symmetry=b3u - MO Center= 3.7D-14, -2.7D-14, 1.9D-16, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 1.423517 3 F s 67 -1.423517 4 F s - 86 -1.423517 5 F s 105 1.423517 6 F s - 7 -1.010724 1 C px 26 -1.010724 2 C px - 46 -0.679074 3 F py 65 0.679074 4 F py - 84 -0.679074 5 F py 103 0.679074 6 F py - - Vector 76 Occ=0.000000D+00 E= 1.648807D+00 Symmetry=ag - MO Center= -1.2D-14, -5.6D-14, -9.6D-18, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.812904 1 C py 31 -0.812904 2 C py - 8 0.695012 1 C py 27 -0.695012 2 C py - 46 0.509240 3 F py 50 -0.507775 3 F py - 65 0.509240 4 F py 69 -0.507775 4 F py - 84 -0.509240 5 F py 88 0.507775 5 F py - - Vector 77 Occ=0.000000D+00 E= 1.661717D+00 Symmetry=b1g - MO Center= 5.1D-14, 2.8D-14, 3.1D-16, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.608579 1 C px 26 -2.608579 2 C px - 48 -2.060187 3 F s 67 2.060187 4 F s - 86 -2.060187 5 F s 105 2.060187 6 F s - 11 1.836403 1 C px 30 -1.836403 2 C px - 45 0.920892 3 F px 64 0.920892 4 F px - - Vector 78 Occ=0.000000D+00 E= 1.662670D+00 Symmetry=b2u - MO Center= 2.0D-14, 3.8D-13, 1.5D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 15.916222 1 C s 29 -15.916222 2 C s - 12 -3.904077 1 C py 31 -3.904077 2 C py - 48 -2.421163 3 F s 67 -2.421163 4 F s - 86 2.421163 5 F s 105 2.421163 6 F s - 8 2.376982 1 C py 27 2.376982 2 C py - - Vector 79 Occ=0.000000D+00 E= 1.690219D+00 Symmetry=b3g - MO Center= -1.9D-15, -1.4D-15, -1.6D-16, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.542282 1 C dyz 37 0.542282 2 C dyz - 56 0.536928 3 F dyz 75 0.536928 4 F dyz - 94 0.536928 5 F dyz 113 0.536928 6 F dyz - 54 -0.529196 3 F dxz 73 0.529196 4 F dxz - 92 -0.529196 5 F dxz 111 0.529196 6 F dxz - - Vector 80 Occ=0.000000D+00 E= 1.708073D+00 Symmetry=ag - MO Center= -3.1D-14, -3.5D-13, 1.5D-16, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.604416 1 C s 25 2.604416 2 C s - 48 -1.561277 3 F s 67 -1.561277 4 F s - 86 -1.561277 5 F s 105 -1.561277 6 F s - 44 0.949992 3 F s 63 0.949992 4 F s - 82 0.949992 5 F s 101 0.949992 6 F s - - Vector 81 Occ=0.000000D+00 E= 1.760220D+00 Symmetry=b1g - MO Center= -1.6D-14, -7.9D-14, 2.3D-17, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.047591 1 C px 30 -1.047591 2 C px - 44 0.854901 3 F s 63 -0.854901 4 F s - 82 0.854901 5 F s 101 -0.854901 6 F s - 48 -0.506566 3 F s 67 0.506566 4 F s - 86 -0.506566 5 F s 105 0.506566 6 F s - - Vector 82 Occ=0.000000D+00 E= 1.775972D+00 Symmetry=b3u - MO Center= -4.7D-15, 8.7D-14, -4.2D-17, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 1.486683 3 F s 67 -1.486683 4 F s - 86 -1.486683 5 F s 105 1.486683 6 F s - 7 -1.009640 1 C px 26 -1.009640 2 C px - 44 -0.724400 3 F s 63 0.724400 4 F s - 82 0.724400 5 F s 101 -0.724400 6 F s - - Vector 83 Occ=0.000000D+00 E= 1.790742D+00 Symmetry=b1u - MO Center= -3.7D-14, 3.3D-15, 2.3D-18, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 0.822450 3 F dyz 75 0.822450 4 F dyz - 94 -0.822450 5 F dyz 113 -0.822450 6 F dyz - 54 -0.259713 3 F dxz 73 0.259713 4 F dxz - 92 0.259713 5 F dxz 111 -0.259713 6 F dxz - 18 -0.159754 1 C dyz 37 0.159754 2 C dyz - - Vector 84 Occ=0.000000D+00 E= 1.794583D+00 Symmetry=au - MO Center= 1.5D-15, 4.0D-16, -1.1D-17, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 0.633076 3 F dxz 73 0.633076 4 F dxz - 92 -0.633076 5 F dxz 111 -0.633076 6 F dxz - 56 -0.595114 3 F dyz 75 0.595114 4 F dyz - 94 0.595114 5 F dyz 113 -0.595114 6 F dyz - 51 -0.029070 3 F pz 70 0.029070 4 F pz - - Vector 85 Occ=0.000000D+00 E= 1.805509D+00 Symmetry=b2g - MO Center= 3.7D-14, 2.9D-18, 3.0D-18, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 0.652747 3 F dxz 73 0.652747 4 F dxz - 92 0.652747 5 F dxz 111 0.652747 6 F dxz - 56 -0.573656 3 F dyz 75 0.573656 4 F dyz - 94 -0.573656 5 F dyz 113 0.573656 6 F dyz - 51 -0.094283 3 F pz 70 0.094283 4 F pz - - Vector 86 Occ=0.000000D+00 E= 1.806589D+00 Symmetry=b2u - MO Center= -5.8D-15, 3.8D-15, 1.1D-17, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.250684 1 C s 29 -3.250684 2 C s - 6 2.004562 1 C s 25 -2.004562 2 C s - 48 -1.141131 3 F s 67 -1.141131 4 F s - 86 1.141131 5 F s 105 1.141131 6 F s - 44 0.813473 3 F s 63 0.813473 4 F s - - Vector 87 Occ=0.000000D+00 E= 1.899505D+00 Symmetry=b3u - MO Center= -2.0D-14, -5.7D-15, -4.0D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.315412 3 F s 63 -1.315412 4 F s - 82 -1.315412 5 F s 101 1.315412 6 F s - 15 -0.905433 1 C dxy 34 0.905433 2 C dxy - 7 -0.657647 1 C px 26 -0.657647 2 C px - 40 -0.417501 3 F s 59 0.417501 4 F s - - Vector 88 Occ=0.000000D+00 E= 1.941740D+00 Symmetry=b1g - MO Center= 1.6D-14, 9.1D-15, -4.5D-17, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.868416 3 F s 67 -0.868416 4 F s - 86 0.868416 5 F s 105 -0.868416 6 F s - 7 -0.671124 1 C px 26 0.671124 2 C px - 53 0.614777 3 F dxy 72 0.614777 4 F dxy - 91 0.614777 5 F dxy 110 0.614777 6 F dxy - - Vector 89 Occ=0.000000D+00 E= 1.943409D+00 Symmetry=b3g - MO Center= 6.4D-16, -1.2D-15, 3.6D-18, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.741964 1 C pz 28 -0.741964 2 C pz - 56 0.704547 3 F dyz 75 0.704547 4 F dyz - 94 0.704547 5 F dyz 113 0.704547 6 F dyz - 18 -0.514523 1 C dyz 37 -0.514523 2 C dyz - 54 0.447765 3 F dxz 73 -0.447765 4 F dxz - - Vector 90 Occ=0.000000D+00 E= 1.947194D+00 Symmetry=b3u - MO Center= 4.1D-17, 2.2D-15, -9.8D-18, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.099846 3 F s 63 -1.099846 4 F s - 82 -1.099846 5 F s 101 1.099846 6 F s - 48 -0.953447 3 F s 67 0.953447 4 F s - 86 0.953447 5 F s 105 -0.953447 6 F s - 53 -0.643587 3 F dxy 72 -0.643587 4 F dxy - - Vector 91 Occ=0.000000D+00 E= 1.968575D+00 Symmetry=b2u - MO Center= 1.6D-14, -2.4D-15, -1.5D-17, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 8.894057 1 C s 29 -8.894057 2 C s - 8 3.511903 1 C py 27 3.511903 2 C py - 6 -3.265921 1 C s 25 3.265921 2 C s - 12 -2.033963 1 C py 31 -2.033963 2 C py - 48 -1.649043 3 F s 67 -1.649043 4 F s - - Vector 92 Occ=0.000000D+00 E= 1.990017D+00 Symmetry=ag - MO Center= 1.8D-14, -1.8D-14, -6.3D-17, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.960409 3 F s 63 1.960409 4 F s - 82 1.960409 5 F s 101 1.960409 6 F s - 8 -1.169034 1 C py 27 1.169034 2 C py - 6 -0.797932 1 C s 25 -0.797932 2 C s - 40 -0.783388 3 F s 59 -0.783388 4 F s - - Vector 93 Occ=0.000000D+00 E= 2.091710D+00 Symmetry=ag - MO Center= 2.3D-15, -3.4D-15, 1.6D-17, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 -1.336388 3 F s 63 -1.336388 4 F s - 82 -1.336388 5 F s 101 -1.336388 6 F s - 6 1.266602 1 C s 25 1.266602 2 C s - 2 -0.605366 1 C s 21 -0.605366 2 C s - 19 -0.526618 1 C dzz 38 -0.526618 2 C dzz - - Vector 94 Occ=0.000000D+00 E= 2.093263D+00 Symmetry=b2u - MO Center= -5.4D-15, -1.8D-14, 1.6D-17, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 9.306815 1 C s 29 -9.306815 2 C s - 8 -3.445190 1 C py 27 -3.445190 2 C py - 12 -2.218729 1 C py 31 -2.218729 2 C py - 44 2.125213 3 F s 63 2.125213 4 F s - 82 -2.125213 5 F s 101 -2.125213 6 F s - - Vector 95 Occ=0.000000D+00 E= 2.176591D+00 Symmetry=b3u - MO Center= -1.2D-15, -1.5D-14, 9.3D-18, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.169453 3 F s 63 -1.169453 4 F s - 82 -1.169453 5 F s 101 1.169453 6 F s - 7 -0.765072 1 C px 26 -0.765072 2 C px - 40 -0.539109 3 F s 59 0.539109 4 F s - 78 0.539109 5 F s 97 -0.539109 6 F s - - Vector 96 Occ=0.000000D+00 E= 2.246380D+00 Symmetry=b1u - MO Center= 1.6D-16, -3.5D-16, -2.3D-17, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 0.805538 3 F dxz 73 -0.805538 4 F dxz - 92 -0.805538 5 F dxz 111 0.805538 6 F dxz - 18 0.771491 1 C dyz 37 -0.771491 2 C dyz - 56 0.344091 3 F dyz 75 0.344091 4 F dyz - 94 -0.344091 5 F dyz 113 -0.344091 6 F dyz - - Vector 97 Occ=0.000000D+00 E= 2.282737D+00 Symmetry=b1g - MO Center= -6.1D-15, 3.4D-14, 2.5D-17, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.589873 1 C px 26 -3.589873 2 C px - 44 -2.132760 3 F s 63 2.132760 4 F s - 82 -2.132760 5 F s 101 2.132760 6 F s - 40 0.630979 3 F s 59 -0.630979 4 F s - 78 0.630979 5 F s 97 -0.630979 6 F s - - Vector 98 Occ=0.000000D+00 E= 2.355813D+00 Symmetry=b2g - MO Center= -4.0D-16, 8.7D-17, -1.1D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.070075 1 C dxz 35 1.070075 2 C dxz - 54 0.587725 3 F dxz 56 0.588100 3 F dyz - 73 0.587725 4 F dxz 75 -0.588100 4 F dyz - 92 0.587725 5 F dxz 94 0.588100 5 F dyz - 111 0.587725 6 F dxz 113 -0.588100 6 F dyz - - Vector 99 Occ=0.000000D+00 E= 2.407221D+00 Symmetry=b2u - MO Center= -2.2D-15, -6.2D-16, -2.8D-18, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.320974 1 C s 25 -6.320974 2 C s - 8 -4.036536 1 C py 27 -4.036536 2 C py - 10 1.964122 1 C s 29 -1.964122 2 C s - 19 -0.749402 1 C dzz 38 0.749402 2 C dzz - 12 -0.634196 1 C py 31 -0.634196 2 C py - - Vector 100 Occ=0.000000D+00 E= 2.649600D+00 Symmetry=au - MO Center= 7.6D-12, 6.6D-17, -2.0D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.316727 1 C dxz 35 -1.316727 2 C dxz - 54 0.562858 3 F dxz 73 0.562858 4 F dxz - 92 -0.562858 5 F dxz 111 -0.562858 6 F dxz - 56 0.533473 3 F dyz 75 -0.533473 4 F dyz - 94 -0.533473 5 F dyz 113 0.533473 6 F dyz - - Vector 101 Occ=0.000000D+00 E= 2.649644D+00 Symmetry=b3g - MO Center= -7.6D-12, 4.2D-16, -7.9D-18, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.484967 1 C dyz 37 1.484967 2 C dyz - 54 0.650974 3 F dxz 73 -0.650974 4 F dxz - 92 0.650974 5 F dxz 111 -0.650974 6 F dxz - 47 -0.229166 3 F pz 66 -0.229166 4 F pz - 85 0.229166 5 F pz 104 0.229166 6 F pz - - Vector 102 Occ=0.000000D+00 E= 2.767216D+00 Symmetry=ag - MO Center= 2.3D-15, -2.2D-15, 8.1D-18, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.643204 1 C s 25 1.643204 2 C s - 8 0.885829 1 C py 27 -0.885829 2 C py - 14 -0.614442 1 C dxx 33 -0.614442 2 C dxx - 44 -0.563538 3 F s 63 -0.563538 4 F s - 82 -0.563538 5 F s 101 -0.563538 6 F s - - Vector 103 Occ=0.000000D+00 E= 2.850699D+00 Symmetry=b1g - MO Center= -8.8D-15, -3.3D-17, 1.3D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.009207 1 C px 26 -4.009207 2 C px - 44 -1.633487 3 F s 63 1.633487 4 F s - 82 -1.633487 5 F s 101 1.633487 6 F s - 48 -1.503234 3 F s 67 1.503234 4 F s - 86 -1.503234 5 F s 105 1.503234 6 F s - - Vector 104 Occ=0.000000D+00 E= 3.071202D+00 Symmetry=ag - MO Center= -3.6D-15, -7.5D-15, -4.5D-18, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.172297 1 C s 25 2.172297 2 C s - 44 -1.706422 3 F s 63 -1.706422 4 F s - 82 -1.706422 5 F s 101 -1.706422 6 F s - 8 1.066911 1 C py 27 -1.066911 2 C py - 45 0.941736 3 F px 64 -0.941736 4 F px - - Vector 105 Occ=0.000000D+00 E= 3.125471D+00 Symmetry=b3u - MO Center= 8.7D-16, -1.9D-14, -4.0D-18, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.391240 1 C px 26 1.391240 2 C px - 15 1.256333 1 C dxy 34 -1.256333 2 C dxy - 44 -1.194524 3 F s 63 1.194524 4 F s - 82 1.194524 5 F s 101 -1.194524 6 F s - 3 0.934276 1 C px 22 0.934276 2 C px - - Vector 106 Occ=0.000000D+00 E= 3.230394D+00 Symmetry=b2u - MO Center= -4.6D-15, 9.0D-16, 4.0D-19, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.903077 1 C py 27 -1.903077 2 C py - 6 1.863401 1 C s 25 -1.863401 2 C s - 17 -0.962101 1 C dyy 36 0.962101 2 C dyy - 14 0.900459 1 C dxx 33 -0.900459 2 C dxx - 10 -0.703998 1 C s 29 0.703998 2 C s - - Vector 107 Occ=0.000000D+00 E= 3.259219D+00 Symmetry=b2u - MO Center= 1.1D-15, -1.1D-14, 3.3D-18, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.163220 1 C s 25 -3.163220 2 C s - 8 1.634107 1 C py 27 1.634107 2 C py - 44 -1.588337 3 F s 63 -1.588337 4 F s - 82 1.588337 5 F s 101 1.588337 6 F s - 48 -1.123010 3 F s 67 -1.123010 4 F s - - Vector 108 Occ=0.000000D+00 E= 3.418276D+00 Symmetry=b1g - MO Center= -6.6D-15, -5.8D-15, 2.0D-18, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.276567 1 C px 26 -3.276567 2 C px - 15 2.119559 1 C dxy 34 2.119559 2 C dxy - 48 -1.574773 3 F s 67 1.574773 4 F s - 86 -1.574773 5 F s 105 1.574773 6 F s - 44 -1.246551 3 F s 63 1.246551 4 F s - - Vector 109 Occ=0.000000D+00 E= 4.273215D+00 Symmetry=ag - MO Center= -2.9D-16, -1.7D-16, -2.5D-18, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.853554 1 C s 21 1.853554 2 C s - 14 -1.542567 1 C dxx 33 -1.542567 2 C dxx - 6 1.391714 1 C s 25 1.391714 2 C s - 17 -1.340216 1 C dyy 36 -1.340216 2 C dyy - 19 -1.260924 1 C dzz 38 -1.260924 2 C dzz - - Vector 110 Occ=0.000000D+00 E= 4.679762D+00 Symmetry=b2u - MO Center= -4.2D-16, 1.5D-15, 4.3D-19, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.168827 1 C s 29 -3.168827 2 C s - 6 -1.802547 1 C s 17 1.800772 1 C dyy - 25 1.802547 2 C s 36 -1.800772 2 C dyy - 44 1.642459 3 F s 63 1.642459 4 F s - 82 -1.642459 5 F s 101 -1.642459 6 F s - - Vector 111 Occ=0.000000D+00 E= 5.038651D+00 Symmetry=ag - MO Center= -2.2D-16, -1.4D-15, -5.8D-18, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 6.445010 3 F s 63 6.445010 4 F s - 82 6.445010 5 F s 101 6.445010 6 F s - 57 -1.740671 3 F dzz 76 -1.740671 4 F dzz - 95 -1.740671 5 F dzz 114 -1.740671 6 F dzz - 55 -1.729690 3 F dyy 74 -1.729690 4 F dyy - - Vector 112 Occ=0.000000D+00 E= 5.445316D+00 Symmetry=b3u - MO Center= -5.6D-17, -1.0D-14, 1.7D-19, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 6.789593 3 F s 63 -6.789593 4 F s - 82 -6.789593 5 F s 101 6.789593 6 F s - 57 -1.932786 3 F dzz 76 1.932786 4 F dzz - 95 1.932786 5 F dzz 114 -1.932786 6 F dzz - 40 -1.855245 3 F s 59 1.855245 4 F s - - Vector 113 Occ=0.000000D+00 E= 5.720539D+00 Symmetry=b2u - MO Center= -7.2D-14, -2.0D-14, 7.6D-18, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 15.083737 1 C s 29 -15.083737 2 C s - 44 7.045301 3 F s 63 7.045301 4 F s - 82 -7.045301 5 F s 101 -7.045301 6 F s - 12 -3.435220 1 C py 31 -3.435220 2 C py - 8 -2.701900 1 C py 27 -2.701900 2 C py - - Vector 114 Occ=0.000000D+00 E= 6.734652D+00 Symmetry=b1g - MO Center= 7.2D-14, -3.8D-14, 2.9D-18, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 9.672065 3 F s 63 -9.672065 4 F s - 82 9.672065 5 F s 101 -9.672065 6 F s - 7 -6.193049 1 C px 26 6.193049 2 C px - 40 -2.539473 3 F s 59 2.539473 4 F s - 78 -2.539473 5 F s 97 2.539473 6 F s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-2.478352D+01 Symmetry=b2u - MO Center= 1.0D-09, 2.4D-10, -3.8D-23, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.496330 3 F s 58 0.496330 4 F s - 77 -0.496330 5 F s 96 -0.496330 6 F s - - Vector 2 Occ=1.000000D+00 E=-2.478352D+01 Symmetry=b1g - MO Center= -1.0D-09, 3.1D-09, -1.1D-19, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.496369 3 F s 58 -0.496369 4 F s - 77 0.496369 5 F s 96 -0.496369 6 F s - - Vector 3 Occ=1.000000D+00 E=-2.478352D+01 Symmetry=ag - MO Center= 7.7D-17, -2.4D-10, -3.7D-27, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.496360 3 F s 58 0.496360 4 F s - 77 0.496360 5 F s 96 0.496360 6 F s - - Vector 4 Occ=1.000000D+00 E=-2.478352D+01 Symmetry=b3u - MO Center= 4.0D-16, -3.1D-09, -1.8D-28, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.496319 3 F s 58 -0.496319 4 F s - 77 -0.496319 5 F s 96 0.496319 6 F s - - Vector 5 Occ=1.000000D+00 E=-1.039286D+01 Symmetry=ag - MO Center= 4.6D-21, 1.1D-16, 2.2D-34, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.702158 1 C s 20 0.702158 2 C s - 2 0.034561 1 C s 21 0.034561 2 C s - + Vector 6 Occ=1.000000D+00 E=-1.039192D+01 Symmetry=b2u - MO Center= -4.7D-18, -5.2D-17, -9.4D-24, r^2= 4.6D-01 + MO Center= -4.2D-20, 3.5D-12, -2.3D-30, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.702484 1 C s 20 -0.702484 2 C s - 2 0.035281 1 C s 21 -0.035281 2 C s - + Vector 7 Occ=1.000000D+00 E=-1.331675D+00 Symmetry=ag - MO Center= -4.1D-18, -3.0D-16, -2.9D-33, r^2= 2.8D+00 + MO Center= 1.1D-14, -1.2D-13, -1.4D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.237303 3 F s 59 0.237303 4 F s 78 0.237303 5 F s 97 0.237303 6 F s 44 0.207938 3 F s 63 0.207938 4 F s 82 0.207938 5 F s 101 0.207938 6 F s - 2 0.132151 1 C s 21 0.132151 2 C s - + Vector 8 Occ=1.000000D+00 E=-1.317635D+00 Symmetry=b2u - MO Center= 6.6D-14, 3.7D-16, 1.5D-18, r^2= 2.9D+00 + MO Center= -6.9D-18, 1.2D-13, 2.6D-29, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.244429 3 F s 59 0.244429 4 F s 78 -0.244429 5 F s 97 -0.244429 6 F s 44 0.217099 3 F s 63 0.217099 4 F s 82 -0.217099 5 F s 101 -0.217099 6 F s - 10 0.122023 1 C s 29 -0.122023 2 C s - + Vector 9 Occ=1.000000D+00 E=-1.275225D+00 Symmetry=b3u - MO Center= 1.2D-15, -6.9D-13, 2.9D-16, r^2= 3.0D+00 + MO Center= -1.4D-14, 2.3D-13, 3.5D-17, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.259119 3 F s 59 -0.259119 4 F s 78 -0.259119 5 F s 97 0.259119 6 F s 44 0.225053 3 F s 63 -0.225053 4 F s 82 -0.225053 5 F s 101 0.225053 6 F s - 3 0.113632 1 C px 22 0.113632 2 C px - + Vector 10 Occ=1.000000D+00 E=-1.264678D+00 Symmetry=b1g - MO Center= -6.6D-14, 7.0D-13, 1.4D-16, r^2= 3.1D+00 + MO Center= -3.8D-15, -2.3D-13, 2.8D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 0.262274 3 F s 63 -0.262274 4 F s 82 0.262274 5 F s 101 -0.262274 6 F s 40 0.258245 3 F s 59 -0.258245 4 F s 78 0.258245 5 F s 97 -0.258245 6 F s - 39 -0.115983 3 F s 58 0.115983 4 F s - + Vector 11 Occ=1.000000D+00 E=-8.282718D-01 Symmetry=ag - MO Center= -1.4D-15, 2.2D-15, -2.1D-16, r^2= 1.5D+00 + MO Center= -3.3D-15, -3.1D-15, 1.9D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.294966 1 C s 21 0.294966 2 C s 4 -0.209453 1 C py 6 0.209545 1 C s 23 0.209453 2 C py 25 0.209545 2 C s - 1 -0.141459 1 C s 20 -0.141459 2 C s - 44 -0.120701 3 F s 63 -0.120701 4 F s - + Vector 12 Occ=1.000000D+00 E=-6.835370D-01 Symmetry=b2u - MO Center= -1.1D-16, -1.4D-15, 1.3D-32, r^2= 3.5D+00 + MO Center= -3.6D-17, -1.2D-14, 6.6D-18, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.233582 3 F px 60 -0.233582 4 F px 79 0.233582 5 F px 98 -0.233582 6 F px 2 -0.195625 1 C s 21 0.195625 2 C s 6 -0.172901 1 C s 25 0.172901 2 C s - 44 0.147063 3 F s 63 0.147063 4 F s - + Vector 13 Occ=1.000000D+00 E=-6.397683D-01 Symmetry=ag - MO Center= -4.4D-16, -2.6D-17, 1.0D-31, r^2= 3.0D+00 + MO Center= -7.3D-14, 1.5D-14, 1.7D-15, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.287869 1 C py 23 -0.287869 2 C py 41 -0.257606 3 F px 60 0.257606 4 F px 79 0.257606 5 F px 98 -0.257606 6 F px - 45 -0.137468 3 F px 64 0.137468 4 F px - 83 0.137468 5 F px 102 -0.137468 6 F px - + Vector 14 Occ=1.000000D+00 E=-6.324068D-01 Symmetry=b3u - MO Center= 1.4D-15, -3.0D-14, -2.6D-17, r^2= 3.3D+00 + MO Center= 8.0D-14, -2.2D-16, 3.5D-30, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.258742 1 C px 22 0.258742 2 C px @@ -3104,9 +1937,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 80 -0.212267 5 F py 99 0.212267 6 F py 41 -0.169305 3 F px 60 -0.169305 4 F px 79 -0.169305 5 F px 98 -0.169305 6 F px - + Vector 15 Occ=1.000000D+00 E=-5.891035D-01 Symmetry=b1g - MO Center= 1.7D-16, 2.9D-14, 3.9D-30, r^2= 3.6D+00 + MO Center= 3.6D-15, -1.3D-17, -4.5D-31, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.229598 1 C px 22 -0.229598 2 C px @@ -3114,9 +1947,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 79 0.216465 5 F px 98 0.216465 6 F px 42 -0.210591 3 F py 61 0.210591 4 F py 80 0.210591 5 F py 99 -0.210591 6 F py - + Vector 16 Occ=1.000000D+00 E=-5.768463D-01 Symmetry=b1u - MO Center= -7.8D-18, -1.6D-16, 6.2D-16, r^2= 2.7D+00 + MO Center= -4.3D-17, -3.6D-14, -3.3D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.258930 3 F pz 62 0.258930 4 F pz @@ -3124,9 +1957,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.246531 1 C pz 24 0.246531 2 C pz 47 0.156140 3 F pz 66 0.156140 4 F pz 85 0.156140 5 F pz 104 0.156140 6 F pz - + Vector 17 Occ=1.000000D+00 E=-5.336600D-01 Symmetry=b3g - MO Center= -1.4D-14, -2.9D-15, -7.3D-17, r^2= 3.3D+00 + MO Center= -5.6D-15, 3.7D-14, 2.2D-16, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.307161 3 F pz 62 0.307161 4 F pz @@ -3134,9 +1967,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 47 0.188905 3 F pz 66 0.188905 4 F pz 85 -0.188905 5 F pz 104 -0.188905 6 F pz 5 0.153477 1 C pz 24 -0.153477 2 C pz - + Vector 18 Occ=1.000000D+00 E=-5.069766D-01 Symmetry=b2u - MO Center= 1.1D-15, 5.9D-15, 4.1D-18, r^2= 3.5D+00 + MO Center= 3.4D-15, -7.0D-15, 1.3D-18, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.305678 3 F py 61 0.305678 4 F py @@ -3144,29 +1977,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 10 -0.276415 1 C s 29 0.276415 2 C s 46 0.188128 3 F py 65 0.188128 4 F py 84 0.188128 5 F py 103 0.188128 6 F py - + Vector 19 Occ=1.000000D+00 E=-4.848498D-01 Symmetry=b2g - MO Center= -7.4D-15, 1.3D-13, 6.6D-16, r^2= 3.5D+00 + MO Center= -2.0D-15, -2.9D-14, -1.8D-15, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.337915 3 F pz 62 -0.337915 4 F pz 81 -0.337915 5 F pz 100 0.337915 6 F pz 47 0.213131 3 F pz 66 -0.213131 4 F pz 85 -0.213131 5 F pz 104 0.213131 6 F pz - 51 0.045190 3 F pz 70 -0.045190 4 F pz - + Vector 20 Occ=1.000000D+00 E=-4.787209D-01 Symmetry=au - MO Center= 1.4D-14, -1.3D-13, -1.4D-16, r^2= 3.5D+00 + MO Center= 5.2D-15, 2.9D-14, 2.5D-16, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.341742 3 F pz 62 -0.341742 4 F pz 81 0.341742 5 F pz 100 -0.341742 6 F pz 47 0.216975 3 F pz 66 -0.216975 4 F pz 85 0.216975 5 F pz 104 -0.216975 6 F pz - 51 0.039234 3 F pz 70 -0.039234 4 F pz - + Vector 21 Occ=1.000000D+00 E=-4.751398D-01 Symmetry=b3u - MO Center= -1.9D-14, -6.1D-14, -1.1D-15, r^2= 3.5D+00 + MO Center= -1.4D-13, 2.9D-13, 1.7D-15, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.275693 3 F px 60 0.275693 4 F px @@ -3174,9 +2005,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 -0.202148 3 F py 61 0.202148 4 F py 80 -0.202148 5 F py 99 0.202148 6 F py 45 0.171886 3 F px 64 0.171886 4 F px - + Vector 22 Occ=1.000000D+00 E=-4.707610D-01 Symmetry=ag - MO Center= 1.9D-14, -5.4D-15, -1.6D-16, r^2= 3.2D+00 + MO Center= 1.4D-13, 9.2D-15, -1.3D-15, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.314286 3 F py 61 0.314286 4 F py @@ -3184,9 +2015,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 46 0.198128 3 F py 65 0.198128 4 F py 84 -0.198128 5 F py 103 -0.198128 6 F py 4 -0.191350 1 C py 23 0.191350 2 C py - + Vector 23 Occ=1.000000D+00 E=-4.553534D-01 Symmetry=b1g - MO Center= -1.7D-15, 6.1D-14, 8.1D-18, r^2= 3.5D+00 + MO Center= -3.3D-15, -2.9D-13, -5.5D-16, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 -0.250644 3 F py 61 0.250644 4 F py @@ -3194,9 +2025,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.249030 3 F px 60 0.249030 4 F px 79 -0.249030 5 F px 98 -0.249030 6 F px 46 -0.160549 3 F py 65 0.160549 4 F py - + Vector 24 Occ=1.000000D+00 E=-2.786853D-01 Symmetry=b1u - MO Center= 7.3D-15, 8.7D-16, -4.2D-16, r^2= 2.0D+00 + MO Center= 2.1D-15, -9.4D-16, -7.4D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.401340 1 C pz 24 0.401340 2 C pz @@ -3204,9 +2035,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 43 -0.228263 3 F pz 62 -0.228263 4 F pz 81 -0.228263 5 F pz 100 -0.228263 6 F pz 47 -0.163112 3 F pz 66 -0.163112 4 F pz - + Vector 25 Occ=0.000000D+00 E=-7.393217D-03 Symmetry=ag - MO Center= -6.1D-16, -3.4D-16, -9.8D-17, r^2= 8.7D+00 + MO Center= 4.3D-14, 5.9D-13, 3.1D-15, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.073087 1 C s 29 1.073087 2 C s @@ -3214,9 +2045,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 86 -0.456055 5 F s 105 -0.456055 6 F s 6 0.305867 1 C s 25 0.305867 2 C s 12 0.282968 1 C py 31 -0.282968 2 C py - + Vector 26 Occ=0.000000D+00 E= 8.303258D-03 Symmetry=b3g - MO Center= 3.7D-17, 2.1D-15, 5.4D-20, r^2= 1.9D+00 + MO Center= 2.9D-16, 1.9D-15, -8.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.542619 1 C pz 28 -0.542619 2 C pz @@ -3224,9 +2055,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 0.338041 1 C pz 32 -0.338041 2 C pz 43 -0.179960 3 F pz 62 -0.179960 4 F pz 81 0.179960 5 F pz 100 0.179960 6 F pz - + Vector 27 Occ=0.000000D+00 E= 1.705014D-02 Symmetry=b3u - MO Center= -2.9D-16, 2.2D-16, 3.9D-17, r^2= 6.8D+00 + MO Center= -4.5D-14, -1.7D-14, -2.5D-17, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.557778 1 C px 30 0.557778 2 C px @@ -3234,9 +2065,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 -0.405138 3 F s 67 0.405138 4 F s 86 0.405138 5 F s 105 -0.405138 6 F s 3 0.272298 1 C px 22 0.272298 2 C px - + Vector 28 Occ=0.000000D+00 E= 2.500744D-02 Symmetry=b2u - MO Center= -4.2D-15, 9.5D-15, 1.8D-17, r^2= 1.2D+01 + MO Center= -2.7D-17, -5.4D-13, 7.2D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.493093 1 C s 29 -5.493093 2 C s @@ -3244,39 +2075,33 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.462029 1 C s 25 0.462029 2 C s 48 0.334431 3 F s 67 0.334431 4 F s 86 -0.334431 5 F s 105 -0.334431 6 F s - + Vector 29 Occ=0.000000D+00 E= 4.983308D-02 Symmetry=b1u - MO Center= 1.9D-15, 1.4D-14, -3.6D-15, r^2= 9.9D+00 + MO Center= -9.8D-18, -2.2D-15, -2.8D-15, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.669180 1 C pz 32 0.669180 2 C pz - 9 -0.126658 1 C pz 28 -0.126658 2 C pz - 5 -0.118939 1 C pz 24 -0.118939 2 C pz - 51 -0.090162 3 F pz 70 -0.090162 4 F pz - 89 -0.090162 5 F pz 108 -0.090162 6 F pz - + Vector 30 Occ=0.000000D+00 E= 8.346920D-02 Symmetry=ag - MO Center= -7.0D-17, -2.6D-14, 2.7D-15, r^2= 1.4D+01 + MO Center= -7.5D-16, -9.8D-15, 8.0D-18, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.155496 1 C py 31 -2.155496 2 C py 50 -0.259562 3 F py 69 -0.259562 4 F py 88 0.259562 5 F py 107 0.259562 6 F py 10 0.196454 1 C s 29 0.196454 2 C s - 4 -0.091627 1 C py 23 0.091627 2 C py - + Vector 31 Occ=0.000000D+00 E= 8.411684D-02 Symmetry=b1g - MO Center= -2.2D-14, -4.4D-13, -2.2D-16, r^2= 1.6D+01 + MO Center= 1.1D-15, 1.6D-14, 1.2D-17, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.328348 1 C px 30 -3.328348 2 C px 48 -0.830448 3 F s 67 0.830448 4 F s 86 -0.830448 5 F s 105 0.830448 6 F s 7 0.358926 1 C px 26 -0.358926 2 C px - 3 0.064593 1 C px 22 -0.064593 2 C px - + Vector 32 Occ=0.000000D+00 E= 8.747763D-02 Symmetry=b3u - MO Center= 3.0D-16, 4.5D-13, 4.3D-17, r^2= 7.6D+00 + MO Center= 2.9D-15, -1.6D-16, 8.2D-17, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.778341 1 C px 30 0.778341 2 C px @@ -3284,29 +2109,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 86 0.487253 5 F s 105 -0.487253 6 F s 3 -0.324882 1 C px 22 -0.324882 2 C px 7 -0.315540 1 C px 26 -0.315540 2 C px - + Vector 33 Occ=0.000000D+00 E= 9.178090D-02 Symmetry=b3g - MO Center= 7.6D-17, -1.3D-14, -2.0D-17, r^2= 1.3D+01 + MO Center= -7.8D-17, 4.9D-17, -4.5D-20, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.541382 1 C pz 32 -2.541382 2 C pz 51 -0.166875 3 F pz 70 -0.166875 4 F pz 89 0.166875 5 F pz 108 0.166875 6 F pz - 5 -0.121778 1 C pz 24 0.121778 2 C pz - 9 -0.118453 1 C pz 28 0.118453 2 C pz - + Vector 34 Occ=0.000000D+00 E= 1.053354D-01 Symmetry=b2u - MO Center= -1.2D-15, -4.0D-14, -1.1D-17, r^2= 1.1D+01 + MO Center= -2.2D-14, -7.7D-14, 1.1D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 33.167674 1 C s 29 -33.167674 2 C s + 10 33.167676 1 C s 29 -33.167676 2 C s 12 -9.160082 1 C py 31 -9.160082 2 C py 6 1.153500 1 C s 25 -1.153500 2 C s 48 -0.413413 3 F s 67 -0.413413 4 F s 86 0.413413 5 F s 105 0.413413 6 F s - + Vector 35 Occ=0.000000D+00 E= 1.820948D-01 Symmetry=ag - MO Center= -3.4D-16, 8.5D-15, 9.9D-16, r^2= 5.7D+00 + MO Center= 3.3D-15, -7.4D-15, -1.5D-18, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.182753 1 C s 25 1.182753 2 C s @@ -3314,9 +2137,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 44 -0.567657 3 F s 63 -0.567657 4 F s 82 -0.567657 5 F s 101 -0.567657 6 F s 48 0.533446 3 F s 67 0.533446 4 F s - + Vector 36 Occ=0.000000D+00 E= 1.827135D-01 Symmetry=b2u - MO Center= 3.7D-14, -5.4D-14, -3.0D-17, r^2= 9.4D+00 + MO Center= -1.2D-14, -3.3D-13, -9.6D-18, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 39.835413 1 C s 29 -39.835413 2 C s @@ -3324,9 +2147,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 -1.192791 3 F s 67 -1.192791 4 F s 86 1.192791 5 F s 105 1.192791 6 F s 6 -1.001431 1 C s 25 1.001431 2 C s - + Vector 37 Occ=0.000000D+00 E= 2.004035D-01 Symmetry=ag - MO Center= 1.4D-14, -5.7D-14, 3.2D-17, r^2= 7.5D+00 + MO Center= -3.5D-15, 1.6D-14, -1.5D-17, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.618870 3 F px 68 -0.618870 4 F px @@ -3334,19 +2157,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.505003 1 C s 25 0.505003 2 C s 48 -0.250025 3 F s 67 -0.250025 4 F s 86 -0.250025 5 F s 105 -0.250025 6 F s - + Vector 38 Occ=0.000000D+00 E= 2.048730D-01 Symmetry=b2g - MO Center= -6.1D-15, -3.9D-15, 2.2D-15, r^2= 7.4D+00 + MO Center= 6.4D-15, 1.7D-15, -1.4D-15, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.677983 3 F pz 70 -0.677983 4 F pz 89 -0.677983 5 F pz 108 0.677983 6 F pz 47 -0.201809 3 F pz 66 0.201809 4 F pz 85 0.201809 5 F pz 104 -0.201809 6 F pz - 43 -0.123336 3 F pz 62 0.123336 4 F pz - + Vector 39 Occ=0.000000D+00 E= 2.425024D-01 Symmetry=b2u - MO Center= -4.0D-15, 7.8D-15, -5.3D-17, r^2= 9.7D+00 + MO Center= -2.4D-16, -4.2D-15, 1.4D-16, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.325909 1 C py 27 1.325909 2 C py @@ -3354,9 +2176,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 87 0.987041 5 F px 106 -0.987041 6 F px 48 -0.767011 3 F s 67 -0.767011 4 F s 86 0.767011 5 F s 105 0.767011 6 F s - + Vector 40 Occ=0.000000D+00 E= 2.456674D-01 Symmetry=b3u - MO Center= 2.8D-14, -8.8D-15, -1.0D-15, r^2= 9.0D+00 + MO Center= -1.1D-15, -2.0D-15, -2.1D-18, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.842963 3 F py 69 -0.842963 4 F py @@ -3364,19 +2186,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 -0.737017 3 F s 67 0.737017 4 F s 86 0.737017 5 F s 105 -0.737017 6 F s 7 0.646905 1 C px 26 0.646905 2 C px - + Vector 41 Occ=0.000000D+00 E= 2.858911D-01 Symmetry=au - MO Center= -1.5D-16, 3.2D-15, 2.1D-16, r^2= 8.7D+00 + MO Center= 4.8D-15, -2.0D-15, -4.9D-15, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.880095 3 F pz 70 -0.880095 4 F pz 89 0.880095 5 F pz 108 -0.880095 6 F pz 47 -0.221475 3 F pz 66 0.221475 4 F pz 85 -0.221475 5 F pz 104 0.221475 6 F pz - 43 -0.111621 3 F pz 62 0.111621 4 F pz - + Vector 42 Occ=0.000000D+00 E= 2.891503D-01 Symmetry=ag - MO Center= 1.3D-13, -1.3D-12, -3.5D-14, r^2= 7.3D+00 + MO Center= -3.0D-13, -1.6D-12, -2.1D-14, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -2.160950 3 F s 67 -2.160950 4 F s @@ -3384,9 +2205,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 2.145971 1 C s 25 2.145971 2 C s 10 1.460928 1 C s 29 1.460928 2 C s 8 0.637972 1 C py 27 -0.637972 2 C py - + Vector 43 Occ=0.000000D+00 E= 2.933738D-01 Symmetry=b1u - MO Center= 4.0D-15, 1.8D-15, 3.5D-14, r^2= 9.4D+00 + MO Center= -7.0D-15, 1.1D-14, 2.1D-14, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.970305 3 F pz 70 0.970305 4 F pz @@ -3394,9 +2215,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 -0.808367 1 C pz 32 -0.808367 2 C pz 9 -0.254979 1 C pz 28 -0.254979 2 C pz 47 -0.210123 3 F pz 66 -0.210123 4 F pz - + Vector 44 Occ=0.000000D+00 E= 3.090775D-01 Symmetry=b3u - MO Center= -9.6D-14, -1.9D-14, -1.8D-15, r^2= 1.0D+01 + MO Center= 1.4D-13, 8.4D-16, 1.2D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.490427 3 F px 68 1.490427 4 F px @@ -3404,9 +2225,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 -1.148835 1 C px 30 -1.148835 2 C px 45 -0.190898 3 F px 64 -0.190898 4 F px 83 -0.190898 5 F px 102 -0.190898 6 F px - + Vector 45 Occ=0.000000D+00 E= 3.115026D-01 Symmetry=b2u - MO Center= 6.4D-16, 1.2D-12, -1.3D-16, r^2= 1.2D+01 + MO Center= -1.5D-13, 1.3D-12, -6.1D-17, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.467778 1 C s 29 -11.467778 2 C s @@ -3414,9 +2235,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 1.157495 3 F s 67 1.157495 4 F s 86 -1.157495 5 F s 105 -1.157495 6 F s 50 0.894020 3 F py 69 0.894020 4 F py - + Vector 46 Occ=0.000000D+00 E= 3.234728D-01 Symmetry=b1g - MO Center= 1.3D-14, 4.2D-14, 1.9D-27, r^2= 1.1D+01 + MO Center= 2.2D-13, 7.1D-14, 3.5D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 4.124195 1 C px 30 -4.124195 2 C px @@ -3424,9 +2245,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 87 1.200707 5 F px 106 1.200707 6 F px 50 -1.070943 3 F py 69 1.070943 4 F py 88 1.070943 5 F py 107 -1.070943 6 F py - + Vector 47 Occ=0.000000D+00 E= 3.402599D-01 Symmetry=ag - MO Center= -4.4D-15, 4.6D-13, 5.8D-17, r^2= 1.1D+01 + MO Center= 7.4D-15, 3.2D-13, -6.0D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.545888 1 C py 31 -2.545888 2 C py @@ -3434,9 +2255,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 88 1.146115 5 F py 107 1.146115 6 F py 10 0.418379 1 C s 29 0.418379 2 C s 8 0.352458 1 C py 27 -0.352458 2 C py - + Vector 48 Occ=0.000000D+00 E= 3.444031D-01 Symmetry=b3g - MO Center= 5.5D-16, 3.0D-15, 2.1D-16, r^2= 1.1D+01 + MO Center= -5.6D-15, -9.0D-15, -1.4D-17, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.968228 1 C pz 32 -2.968228 2 C pz @@ -3444,9 +2265,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 89 1.213644 5 F pz 108 1.213644 6 F pz 9 0.507591 1 C pz 28 -0.507591 2 C pz 47 0.212103 3 F pz 66 0.212103 4 F pz - + Vector 49 Occ=0.000000D+00 E= 3.538681D-01 Symmetry=b3u - MO Center= -7.2D-14, -3.1D-13, 7.8D-16, r^2= 8.6D+00 + MO Center= 1.5D-13, -5.2D-14, 9.6D-17, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 2.867024 3 F s 67 -2.867024 4 F s @@ -3454,9 +2275,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 49 -0.885268 3 F px 68 -0.885268 4 F px 87 -0.885268 5 F px 106 -0.885268 6 F px 7 -0.802165 1 C px 26 -0.802165 2 C px - + Vector 50 Occ=0.000000D+00 E= 3.619127D-01 Symmetry=b1g - MO Center= -4.5D-14, 1.3D-13, -9.3D-18, r^2= 1.0D+01 + MO Center= 2.8D-14, 1.4D-13, 1.4D-16, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.247335 3 F px 68 1.247335 4 F px @@ -3464,9 +2285,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 -0.792437 3 F py 69 0.792437 4 F py 88 0.792437 5 F py 107 -0.792437 6 F py 11 -0.764278 1 C px 30 0.764278 2 C px - + Vector 51 Occ=0.000000D+00 E= 4.168147D-01 Symmetry=b1g - MO Center= -2.2D-12, 1.0D-13, 7.5D-17, r^2= 7.8D+00 + MO Center= 5.6D-14, -8.5D-14, 6.5D-16, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 4.000497 3 F s 67 -4.000497 4 F s @@ -3474,9 +2295,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 -2.041722 1 C px 26 2.041722 2 C px 49 -1.631219 3 F px 68 -1.631219 4 F px 87 1.631219 5 F px 106 1.631219 6 F px - + Vector 52 Occ=0.000000D+00 E= 4.436518D-01 Symmetry=b1g - MO Center= 1.7D-13, 4.5D-14, 1.0D-17, r^2= 4.9D+00 + MO Center= -7.1D-13, -6.4D-14, 2.0D-16, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.156535 1 C px 30 -2.156535 2 C px @@ -3484,627 +2305,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 86 -1.924692 5 F s 105 1.924692 6 F s 7 1.354873 1 C px 26 -1.354873 2 C px 3 0.625105 1 C px 22 -0.625105 2 C px - + Vector 53 Occ=0.000000D+00 E= 4.504991D-01 Symmetry=b2u - MO Center= 1.2D-12, -6.6D-14, -2.6D-17, r^2= 5.0D+00 + MO Center= 3.3D-13, 2.2D-13, -2.3D-17, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 26.319973 1 C s 29 -26.319973 2 C s - 12 -6.872687 1 C py 31 -6.872687 2 C py + 10 26.319975 1 C s 29 -26.319975 2 C s + 12 -6.872688 1 C py 31 -6.872688 2 C py 6 4.206788 1 C s 25 -4.206788 2 C s 8 -2.168741 1 C py 27 -2.168741 2 C py 48 -1.600519 3 F s 67 -1.600519 4 F s - + Vector 54 Occ=0.000000D+00 E= 4.812938D-01 Symmetry=b2u - MO Center= 7.3D-13, -1.8D-13, 1.0D-16, r^2= 6.0D+00 + MO Center= 2.9D-13, 1.5D-13, -1.7D-16, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 33.026493 1 C s 29 -33.026493 2 C s - 12 -8.249362 1 C py 31 -8.249362 2 C py + 10 33.026489 1 C s 29 -33.026489 2 C s + 12 -8.249361 1 C py 31 -8.249361 2 C py 48 -2.880585 3 F s 67 -2.880585 4 F s 86 2.880585 5 F s 105 2.880585 6 F s 8 1.849957 1 C py 27 1.849957 2 C py - + Vector 55 Occ=0.000000D+00 E= 6.163478D-01 Symmetry=b1u - MO Center= -6.1D-17, -3.3D-16, 1.4D-16, r^2= 3.2D+00 + MO Center= 2.1D-16, -2.3D-16, 7.4D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.035178 1 C pz 28 1.035178 2 C pz 5 -0.733557 1 C pz 24 -0.733557 2 C pz 51 -0.254712 3 F pz 70 -0.254712 4 F pz 89 -0.254712 5 F pz 108 -0.254712 6 F pz - 13 -0.118895 1 C pz 32 -0.118895 2 C pz - - Vector 56 Occ=0.000000D+00 E= 6.820261D-01 Symmetry=ag - MO Center= -1.6D-14, -9.9D-14, 9.1D-17, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.914501 1 C py 27 -1.914501 2 C py - 6 0.895601 1 C s 25 0.895601 2 C s - 12 0.526972 1 C py 31 -0.526972 2 C py - 4 -0.510993 1 C py 23 0.510993 2 C py - 44 -0.490495 3 F s 63 -0.490495 4 F s - - Vector 57 Occ=0.000000D+00 E= 7.538717D-01 Symmetry=b3g - MO Center= -1.8D-16, -4.9D-16, -4.7D-17, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 2.137015 1 C pz 28 -2.137015 2 C pz - 5 -0.747745 1 C pz 24 0.747745 2 C pz - 51 -0.562559 3 F pz 70 -0.562559 4 F pz - 89 0.562559 5 F pz 108 0.562559 6 F pz - 13 0.443703 1 C pz 32 -0.443703 2 C pz - - Vector 58 Occ=0.000000D+00 E= 8.135769D-01 Symmetry=b3u - MO Center= 1.2D-14, 3.2D-14, -1.4D-17, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.459345 1 C px 26 2.459345 2 C px - 48 -2.470094 3 F s 67 2.470094 4 F s - 86 2.470094 5 F s 105 -2.470094 6 F s - 49 0.910136 3 F px 68 0.910136 4 F px - 87 0.910136 5 F px 106 0.910136 6 F px - - Vector 59 Occ=0.000000D+00 E= 8.780431D-01 Symmetry=b2u - MO Center= 1.8D-14, 2.0D-13, -5.2D-19, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 6.496617 1 C py 27 6.496617 2 C py - 10 4.357084 1 C s 29 -4.357084 2 C s - 6 -3.149799 1 C s 25 3.149799 2 C s - 48 -2.430620 3 F s 67 -2.430620 4 F s - 86 2.430620 5 F s 105 2.430620 6 F s - - Vector 60 Occ=0.000000D+00 E= 9.774656D-01 Symmetry=ag - MO Center= -1.9D-15, -2.0D-13, -2.9D-17, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.767470 1 C s 25 4.767470 2 C s - 8 1.512049 1 C py 27 -1.512049 2 C py - 2 -1.430049 1 C s 21 -1.430049 2 C s - 48 -1.386586 3 F s 67 -1.386586 4 F s - 86 -1.386586 5 F s 105 -1.386586 6 F s - - Vector 61 Occ=0.000000D+00 E= 1.050954D+00 Symmetry=b1g - MO Center= 1.3D-14, -1.3D-14, -3.7D-30, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.987198 1 C px 26 -7.987198 2 C px - 48 -4.905042 3 F s 67 4.905042 4 F s - 86 -4.905042 5 F s 105 4.905042 6 F s - 49 1.628133 3 F px 68 1.628133 4 F px - 87 -1.628133 5 F px 106 -1.628133 6 F px - - Vector 62 Occ=0.000000D+00 E= 1.177137D+00 Symmetry=b2u - MO Center= 2.6D-14, 1.1D-13, -3.3D-17, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 8.918006 1 C s 25 -8.918006 2 C s - 10 4.621941 1 C s 29 -4.621941 2 C s - 8 -1.957841 1 C py 27 -1.957841 2 C py - 2 -1.700665 1 C s 21 1.700665 2 C s - 48 -1.512649 3 F s 67 -1.512649 4 F s - - Vector 63 Occ=0.000000D+00 E= 1.206303D+00 Symmetry=b1u - MO Center= -4.4D-16, 4.7D-16, -6.8D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.829625 1 C dyz 37 -0.829625 2 C dyz - 54 -0.308222 3 F dxz 73 0.308222 4 F dxz - 92 0.308222 5 F dxz 111 -0.308222 6 F dxz - 47 0.190021 3 F pz 66 0.190021 4 F pz - 85 0.190021 5 F pz 104 0.190021 6 F pz - - Vector 64 Occ=0.000000D+00 E= 1.244177D+00 Symmetry=b2g - MO Center= 6.5D-16, -3.0D-15, 3.7D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.740199 1 C dxz 35 0.740199 2 C dxz - 47 0.270346 3 F pz 66 -0.270346 4 F pz - 85 -0.270346 5 F pz 104 0.270346 6 F pz - 56 -0.259898 3 F dyz 75 0.259898 4 F dyz - 94 -0.259898 5 F dyz 113 0.259898 6 F dyz - - Vector 65 Occ=0.000000D+00 E= 1.322110D+00 Symmetry=au - MO Center= -4.7D-17, 2.9D-15, -7.9D-17, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.536892 1 C dxz 35 -0.536892 2 C dxz - 47 0.434662 3 F pz 66 -0.434662 4 F pz - 85 0.434662 5 F pz 104 -0.434662 6 F pz - 43 -0.346274 3 F pz 62 0.346274 4 F pz - 81 -0.346274 5 F pz 100 0.346274 6 F pz - - Vector 66 Occ=0.000000D+00 E= 1.446014D+00 Symmetry=ag - MO Center= -8.5D-16, -4.5D-15, -1.4D-18, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.862497 3 F px 64 -0.862497 4 F px - 83 -0.862497 5 F px 102 0.862497 6 F px - 8 0.817041 1 C py 27 -0.817041 2 C py - 6 0.415069 1 C s 25 0.415069 2 C s - 41 -0.401274 3 F px 60 0.401274 4 F px - - Vector 67 Occ=0.000000D+00 E= 1.495520D+00 Symmetry=b2g - MO Center= -1.4D-16, 1.0D-16, 2.4D-18, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.671998 3 F pz 66 -0.671998 4 F pz - 85 -0.671998 5 F pz 104 0.671998 6 F pz - 43 -0.401399 3 F pz 62 0.401399 4 F pz - 81 0.401399 5 F pz 100 -0.401399 6 F pz - 16 -0.361418 1 C dxz 35 -0.361418 2 C dxz - - Vector 68 Occ=0.000000D+00 E= 1.555269D+00 Symmetry=b1g - MO Center= 4.9D-16, 2.0D-15, 2.5D-31, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.407682 1 C px 26 -1.407682 2 C px - 48 -0.942180 3 F s 67 0.942180 4 F s - 86 -0.942180 5 F s 105 0.942180 6 F s - 46 0.784594 3 F py 65 -0.784594 4 F py - 84 -0.784594 5 F py 103 0.784594 6 F py - - Vector 69 Occ=0.000000D+00 E= 1.557765D+00 Symmetry=b1u - MO Center= 1.9D-16, -1.4D-13, 1.0D-16, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.768030 3 F pz 66 0.768030 4 F pz - 85 0.768030 5 F pz 104 0.768030 6 F pz - 51 -0.521106 3 F pz 70 -0.521106 4 F pz - 89 -0.521106 5 F pz 108 -0.521106 6 F pz - 43 -0.434026 3 F pz 62 -0.434026 4 F pz - - Vector 70 Occ=0.000000D+00 E= 1.565695D+00 Symmetry=b2u - MO Center= 7.6D-16, -5.8D-15, 5.0D-19, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 8.023214 1 C s 29 -8.023214 2 C s - 12 -2.563564 1 C py 31 -2.563564 2 C py - 46 -0.773124 3 F py 65 -0.773124 4 F py - 84 -0.773124 5 F py 103 -0.773124 6 F py - 50 0.610911 3 F py 69 0.610911 4 F py - - Vector 71 Occ=0.000000D+00 E= 1.574478D+00 Symmetry=b3g - MO Center= 1.1D-13, 1.4D-13, 2.1D-16, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.170651 1 C pz 32 -1.170651 2 C pz - 47 0.828109 3 F pz 66 0.828109 4 F pz - 85 -0.828109 5 F pz 104 -0.828109 6 F pz - 51 -0.638111 3 F pz 70 -0.638111 4 F pz - 89 0.638111 5 F pz 108 0.638111 6 F pz - - Vector 72 Occ=0.000000D+00 E= 1.575264D+00 Symmetry=b3u - MO Center= -1.8D-16, -2.1D-17, -2.4D-17, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 -0.583150 3 F px 68 -0.583150 4 F px - 87 -0.583150 5 F px 106 -0.583150 6 F px - 45 0.560511 3 F px 64 0.560511 4 F px - 83 0.560511 5 F px 102 0.560511 6 F px - 46 -0.500083 3 F py 65 0.500083 4 F py - - Vector 73 Occ=0.000000D+00 E= 1.578132D+00 Symmetry=au - MO Center= -1.2D-13, -7.1D-17, -1.6D-17, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.616257 3 F pz 66 -0.616257 4 F pz - 85 0.616257 5 F pz 104 -0.616257 6 F pz - 16 -0.459285 1 C dxz 35 0.459285 2 C dxz - 51 -0.437277 3 F pz 70 0.437277 4 F pz - 89 -0.437277 5 F pz 108 0.437277 6 F pz - - Vector 74 Occ=0.000000D+00 E= 1.605091D+00 Symmetry=ag - MO Center= 1.6D-12, 3.8D-14, 8.7D-17, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.742743 1 C py 12 -0.744204 1 C py - 27 -0.742743 2 C py 31 0.744204 2 C py - 46 -0.709523 3 F py 65 -0.709523 4 F py - 84 0.709523 5 F py 103 0.709523 6 F py - 6 0.575996 1 C s 25 0.575996 2 C s - - Vector 75 Occ=0.000000D+00 E= 1.607166D+00 Symmetry=b3u - MO Center= -1.6D-12, 1.8D-16, -3.8D-17, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 1.423517 3 F s 67 -1.423517 4 F s - 86 -1.423517 5 F s 105 1.423517 6 F s - 7 -1.010724 1 C px 26 -1.010724 2 C px - 46 -0.679074 3 F py 65 0.679074 4 F py - 84 -0.679074 5 F py 103 0.679074 6 F py - - Vector 76 Occ=0.000000D+00 E= 1.648807D+00 Symmetry=ag - MO Center= 9.5D-17, 3.5D-15, 1.8D-16, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.812904 1 C py 31 -0.812904 2 C py - 8 0.695012 1 C py 27 -0.695012 2 C py - 46 0.509240 3 F py 50 -0.507775 3 F py - 65 0.509240 4 F py 69 -0.507775 4 F py - 84 -0.509240 5 F py 88 0.507775 5 F py - - Vector 77 Occ=0.000000D+00 E= 1.661717D+00 Symmetry=b1g - MO Center= -1.1D-14, -5.2D-15, 8.0D-30, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.608579 1 C px 26 -2.608579 2 C px - 48 -2.060187 3 F s 67 2.060187 4 F s - 86 -2.060187 5 F s 105 2.060187 6 F s - 11 1.836403 1 C px 30 -1.836403 2 C px - 45 0.920892 3 F px 64 0.920892 4 F px - - Vector 78 Occ=0.000000D+00 E= 1.662670D+00 Symmetry=b2u - MO Center= 1.5D-15, -6.0D-14, -1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 15.916222 1 C s 29 -15.916222 2 C s - 12 -3.904077 1 C py 31 -3.904077 2 C py - 48 -2.421163 3 F s 67 -2.421163 4 F s - 86 2.421163 5 F s 105 2.421163 6 F s - 8 2.376982 1 C py 27 2.376982 2 C py - - Vector 79 Occ=0.000000D+00 E= 1.690219D+00 Symmetry=b3g - MO Center= 2.5D-17, 5.6D-16, -8.6D-18, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.542282 1 C dyz 37 0.542282 2 C dyz - 56 0.536928 3 F dyz 75 0.536928 4 F dyz - 94 0.536928 5 F dyz 113 0.536928 6 F dyz - 54 -0.529196 3 F dxz 73 0.529196 4 F dxz - 92 -0.529196 5 F dxz 111 0.529196 6 F dxz - - Vector 80 Occ=0.000000D+00 E= 1.708073D+00 Symmetry=ag - MO Center= 1.3D-14, 1.6D-13, 5.2D-17, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.604416 1 C s 25 2.604416 2 C s - 48 -1.561277 3 F s 67 -1.561277 4 F s - 86 -1.561277 5 F s 105 -1.561277 6 F s - 44 0.949992 3 F s 63 0.949992 4 F s - 82 0.949992 5 F s 101 0.949992 6 F s - - Vector 81 Occ=0.000000D+00 E= 1.760220D+00 Symmetry=b1g - MO Center= -4.9D-14, 3.2D-14, -4.3D-17, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.047591 1 C px 30 -1.047591 2 C px - 44 0.854901 3 F s 63 -0.854901 4 F s - 82 0.854901 5 F s 101 -0.854901 6 F s - 48 -0.506566 3 F s 67 0.506566 4 F s - 86 -0.506566 5 F s 105 0.506566 6 F s - - Vector 82 Occ=0.000000D+00 E= 1.775972D+00 Symmetry=b3u - MO Center= 1.0D-14, -3.2D-14, -3.6D-16, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 1.486683 3 F s 67 -1.486683 4 F s - 86 -1.486683 5 F s 105 1.486683 6 F s - 7 -1.009640 1 C px 26 -1.009640 2 C px - 44 -0.724400 3 F s 63 0.724400 4 F s - 82 0.724400 5 F s 101 -0.724400 6 F s - - Vector 83 Occ=0.000000D+00 E= 1.790742D+00 Symmetry=b1u - MO Center= 1.1D-13, 2.0D-15, -1.4D-16, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 0.822450 3 F dyz 75 0.822450 4 F dyz - 94 -0.822450 5 F dyz 113 -0.822450 6 F dyz - 54 -0.259713 3 F dxz 73 0.259713 4 F dxz - 92 0.259713 5 F dxz 111 -0.259713 6 F dxz - 18 -0.159754 1 C dyz 37 0.159754 2 C dyz - - Vector 84 Occ=0.000000D+00 E= 1.794583D+00 Symmetry=au - MO Center= 5.9D-16, 6.8D-17, 1.1D-17, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 0.633076 3 F dxz 73 0.633076 4 F dxz - 92 -0.633076 5 F dxz 111 -0.633076 6 F dxz - 56 -0.595114 3 F dyz 75 0.595114 4 F dyz - 94 0.595114 5 F dyz 113 -0.595114 6 F dyz - 51 -0.029070 3 F pz 70 0.029070 4 F pz - - Vector 85 Occ=0.000000D+00 E= 1.805509D+00 Symmetry=b2g - MO Center= -1.1D-13, 4.1D-16, -1.5D-16, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 0.652747 3 F dxz 73 0.652747 4 F dxz - 92 0.652747 5 F dxz 111 0.652747 6 F dxz - 56 -0.573656 3 F dyz 75 0.573656 4 F dyz - 94 -0.573656 5 F dyz 113 0.573656 6 F dyz - 51 -0.094283 3 F pz 70 0.094283 4 F pz - - Vector 86 Occ=0.000000D+00 E= 1.806589D+00 Symmetry=b2u - MO Center= 4.7D-14, -1.9D-13, -2.1D-17, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.250684 1 C s 29 -3.250684 2 C s - 6 2.004562 1 C s 25 -2.004562 2 C s - 48 -1.141131 3 F s 67 -1.141131 4 F s - 86 1.141131 5 F s 105 1.141131 6 F s - 44 0.813473 3 F s 63 0.813473 4 F s - - Vector 87 Occ=0.000000D+00 E= 1.899505D+00 Symmetry=b3u - MO Center= -4.1D-14, -7.4D-15, -2.2D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.315412 3 F s 63 -1.315412 4 F s - 82 -1.315412 5 F s 101 1.315412 6 F s - 15 -0.905433 1 C dxy 34 0.905433 2 C dxy - 7 -0.657647 1 C px 26 -0.657647 2 C px - 40 -0.417501 3 F s 59 0.417501 4 F s - - Vector 88 Occ=0.000000D+00 E= 1.941740D+00 Symmetry=b1g - MO Center= 4.6D-14, -9.6D-13, 5.7D-18, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.868416 3 F s 67 -0.868416 4 F s - 86 0.868416 5 F s 105 -0.868416 6 F s - 7 -0.671124 1 C px 26 0.671124 2 C px - 53 0.614777 3 F dxy 72 0.614777 4 F dxy - 91 0.614777 5 F dxy 110 0.614777 6 F dxy - - Vector 89 Occ=0.000000D+00 E= 1.943409D+00 Symmetry=b3g - MO Center= 1.8D-16, -2.1D-15, 9.6D-19, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.741964 1 C pz 28 -0.741964 2 C pz - 56 0.704547 3 F dyz 75 0.704547 4 F dyz - 94 0.704547 5 F dyz 113 0.704547 6 F dyz - 18 -0.514523 1 C dyz 37 -0.514523 2 C dyz - 54 0.447765 3 F dxz 73 -0.447765 4 F dxz - - Vector 90 Occ=0.000000D+00 E= 1.947194D+00 Symmetry=b3u - MO Center= -6.5D-15, 9.8D-13, -1.1D-17, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.099846 3 F s 63 -1.099846 4 F s - 82 -1.099846 5 F s 101 1.099846 6 F s - 48 -0.953447 3 F s 67 0.953447 4 F s - 86 0.953447 5 F s 105 -0.953447 6 F s - 53 -0.643587 3 F dxy 72 -0.643587 4 F dxy - - Vector 91 Occ=0.000000D+00 E= 1.968575D+00 Symmetry=b2u - MO Center= -8.0D-14, 4.3D-13, 3.6D-17, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 8.894057 1 C s 29 -8.894057 2 C s - 8 3.511903 1 C py 27 3.511903 2 C py - 6 -3.265921 1 C s 25 3.265921 2 C s - 12 -2.033963 1 C py 31 -2.033963 2 C py - 48 -1.649043 3 F s 67 -1.649043 4 F s - - Vector 92 Occ=0.000000D+00 E= 1.990017D+00 Symmetry=ag - MO Center= 2.8D-14, -4.1D-13, -1.2D-16, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.960409 3 F s 63 1.960409 4 F s - 82 1.960409 5 F s 101 1.960409 6 F s - 8 -1.169034 1 C py 27 1.169034 2 C py - 6 -0.797932 1 C s 25 -0.797932 2 C s - 40 -0.783388 3 F s 59 -0.783388 4 F s - - Vector 93 Occ=0.000000D+00 E= 2.091710D+00 Symmetry=ag - MO Center= 4.9D-15, 5.0D-12, 2.9D-17, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 -1.336388 3 F s 63 -1.336388 4 F s - 82 -1.336388 5 F s 101 -1.336388 6 F s - 6 1.266602 1 C s 25 1.266602 2 C s - 2 -0.605366 1 C s 21 -0.605366 2 C s - 19 -0.526618 1 C dzz 38 -0.526618 2 C dzz - - Vector 94 Occ=0.000000D+00 E= 2.093263D+00 Symmetry=b2u - MO Center= 1.3D-14, -5.0D-12, -1.0D-17, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 9.306815 1 C s 29 -9.306815 2 C s - 8 -3.445190 1 C py 27 -3.445190 2 C py - 12 -2.218729 1 C py 31 -2.218729 2 C py - 44 2.125213 3 F s 63 2.125213 4 F s - 82 -2.125213 5 F s 101 -2.125213 6 F s - - Vector 95 Occ=0.000000D+00 E= 2.176591D+00 Symmetry=b3u - MO Center= -3.6D-15, -3.6D-14, -1.1D-17, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.169453 3 F s 63 -1.169453 4 F s - 82 -1.169453 5 F s 101 1.169453 6 F s - 7 -0.765072 1 C px 26 -0.765072 2 C px - 40 -0.539109 3 F s 59 0.539109 4 F s - 78 0.539109 5 F s 97 -0.539109 6 F s - - Vector 96 Occ=0.000000D+00 E= 2.246380D+00 Symmetry=b1u - MO Center= -6.2D-16, 5.7D-16, -1.9D-17, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 0.805538 3 F dxz 73 -0.805538 4 F dxz - 92 -0.805538 5 F dxz 111 0.805538 6 F dxz - 18 0.771491 1 C dyz 37 -0.771491 2 C dyz - 56 0.344091 3 F dyz 75 0.344091 4 F dyz - 94 -0.344091 5 F dyz 113 -0.344091 6 F dyz - - Vector 97 Occ=0.000000D+00 E= 2.282737D+00 Symmetry=b1g - MO Center= 1.5D-14, 2.5D-14, 1.9D-31, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.589873 1 C px 26 -3.589873 2 C px - 44 -2.132760 3 F s 63 2.132760 4 F s - 82 -2.132760 5 F s 101 2.132760 6 F s - 40 0.630979 3 F s 59 -0.630979 4 F s - 78 0.630979 5 F s 97 -0.630979 6 F s - - Vector 98 Occ=0.000000D+00 E= 2.355813D+00 Symmetry=b2g - MO Center= 7.6D-16, 8.5D-16, 7.2D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.070075 1 C dxz 35 1.070075 2 C dxz - 54 0.587725 3 F dxz 56 0.588100 3 F dyz - 73 0.587725 4 F dxz 75 -0.588100 4 F dyz - 92 0.587725 5 F dxz 94 0.588100 5 F dyz - 111 0.587725 6 F dxz 113 -0.588100 6 F dyz - - Vector 99 Occ=0.000000D+00 E= 2.407221D+00 Symmetry=b2u - MO Center= -9.7D-15, -4.2D-14, 2.2D-18, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.320974 1 C s 25 -6.320974 2 C s - 8 -4.036536 1 C py 27 -4.036536 2 C py - 10 1.964122 1 C s 29 -1.964122 2 C s - 19 -0.749402 1 C dzz 38 0.749402 2 C dzz - 12 -0.634196 1 C py 31 -0.634196 2 C py - - Vector 100 Occ=0.000000D+00 E= 2.649600D+00 Symmetry=au - MO Center= -2.6D-16, -1.2D-15, 4.7D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.316727 1 C dxz 35 -1.316727 2 C dxz - 54 0.562858 3 F dxz 73 0.562858 4 F dxz - 92 -0.562858 5 F dxz 111 -0.562858 6 F dxz - 56 0.533473 3 F dyz 75 -0.533473 4 F dyz - 94 -0.533473 5 F dyz 113 0.533473 6 F dyz - - Vector 101 Occ=0.000000D+00 E= 2.649644D+00 Symmetry=b3g - MO Center= -5.1D-17, -8.6D-16, -3.5D-18, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.484967 1 C dyz 37 1.484967 2 C dyz - 54 0.650974 3 F dxz 73 -0.650974 4 F dxz - 92 0.650974 5 F dxz 111 -0.650974 6 F dxz - 47 -0.229166 3 F pz 66 -0.229166 4 F pz - 85 0.229166 5 F pz 104 0.229166 6 F pz - - Vector 102 Occ=0.000000D+00 E= 2.767216D+00 Symmetry=ag - MO Center= -3.8D-15, 1.1D-15, -1.5D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.643204 1 C s 25 1.643204 2 C s - 8 0.885829 1 C py 27 -0.885829 2 C py - 14 -0.614442 1 C dxx 33 -0.614442 2 C dxx - 44 -0.563538 3 F s 63 -0.563538 4 F s - 82 -0.563538 5 F s 101 -0.563538 6 F s - - Vector 103 Occ=0.000000D+00 E= 2.850699D+00 Symmetry=b1g - MO Center= 3.7D-16, -2.7D-15, -5.2D-31, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.009207 1 C px 26 -4.009207 2 C px - 44 -1.633487 3 F s 63 1.633487 4 F s - 82 -1.633487 5 F s 101 1.633487 6 F s - 48 -1.503234 3 F s 67 1.503234 4 F s - 86 -1.503234 5 F s 105 1.503234 6 F s - - Vector 104 Occ=0.000000D+00 E= 3.071202D+00 Symmetry=ag - MO Center= 2.3D-13, -7.1D-14, -1.0D-17, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.172297 1 C s 25 2.172297 2 C s - 44 -1.706422 3 F s 63 -1.706422 4 F s - 82 -1.706422 5 F s 101 -1.706422 6 F s - 8 1.066911 1 C py 27 -1.066911 2 C py - 45 0.941736 3 F px 64 -0.941736 4 F px - - Vector 105 Occ=0.000000D+00 E= 3.125471D+00 Symmetry=b3u - MO Center= -2.3D-13, 1.4D-15, 1.4D-18, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.391240 1 C px 26 1.391240 2 C px - 15 1.256333 1 C dxy 34 -1.256333 2 C dxy - 44 -1.194524 3 F s 63 1.194524 4 F s - 82 1.194524 5 F s 101 -1.194524 6 F s - 3 0.934276 1 C px 22 0.934276 2 C px - - Vector 106 Occ=0.000000D+00 E= 3.230394D+00 Symmetry=b2u - MO Center= -2.9D-16, -2.2D-16, -3.3D-19, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.903077 1 C py 27 -1.903077 2 C py - 6 1.863401 1 C s 25 -1.863401 2 C s - 17 -0.962101 1 C dyy 36 0.962101 2 C dyy - 14 0.900459 1 C dxx 33 -0.900459 2 C dxx - 10 -0.703998 1 C s 29 0.703998 2 C s - - Vector 107 Occ=0.000000D+00 E= 3.259219D+00 Symmetry=b2u - MO Center= 4.6D-15, 7.7D-14, 2.1D-18, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.163220 1 C s 25 -3.163220 2 C s - 8 1.634107 1 C py 27 1.634107 2 C py - 44 -1.588337 3 F s 63 -1.588337 4 F s - 82 1.588337 5 F s 101 1.588337 6 F s - 48 -1.123010 3 F s 67 -1.123010 4 F s - - Vector 108 Occ=0.000000D+00 E= 3.418276D+00 Symmetry=b1g - MO Center= 3.9D-15, 6.9D-15, 1.3D-30, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.276567 1 C px 26 -3.276567 2 C px - 15 2.119559 1 C dxy 34 2.119559 2 C dxy - 48 -1.574773 3 F s 67 1.574773 4 F s - 86 -1.574773 5 F s 105 1.574773 6 F s - 44 -1.246551 3 F s 63 1.246551 4 F s - - Vector 109 Occ=0.000000D+00 E= 4.273215D+00 Symmetry=ag - MO Center= -5.3D-16, 2.3D-15, -3.7D-19, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.853554 1 C s 21 1.853554 2 C s - 14 -1.542567 1 C dxx 33 -1.542567 2 C dxx - 6 1.391714 1 C s 25 1.391714 2 C s - 17 -1.340216 1 C dyy 36 -1.340216 2 C dyy - 19 -1.260924 1 C dzz 38 -1.260924 2 C dzz - - Vector 110 Occ=0.000000D+00 E= 4.679762D+00 Symmetry=b2u - MO Center= 4.3D-17, -4.4D-15, -2.8D-19, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.168827 1 C s 29 -3.168827 2 C s - 6 -1.802547 1 C s 17 1.800772 1 C dyy - 25 1.802547 2 C s 36 -1.800772 2 C dyy - 44 1.642459 3 F s 63 1.642459 4 F s - 82 -1.642459 5 F s 101 -1.642459 6 F s - - Vector 111 Occ=0.000000D+00 E= 5.038651D+00 Symmetry=ag - MO Center= -2.6D-15, -3.6D-15, -1.9D-17, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 6.445010 3 F s 63 6.445010 4 F s - 82 6.445010 5 F s 101 6.445010 6 F s - 57 -1.740671 3 F dzz 76 -1.740671 4 F dzz - 95 -1.740671 5 F dzz 114 -1.740671 6 F dzz - 55 -1.729690 3 F dyy 74 -1.729690 4 F dyy - - Vector 112 Occ=0.000000D+00 E= 5.445316D+00 Symmetry=b3u - MO Center= -5.7D-15, 1.8D-14, 4.3D-19, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 6.789593 3 F s 63 -6.789593 4 F s - 82 -6.789593 5 F s 101 6.789593 6 F s - 57 -1.932786 3 F dzz 76 1.932786 4 F dzz - 95 1.932786 5 F dzz 114 -1.932786 6 F dzz - 40 -1.855245 3 F s 59 1.855245 4 F s - - Vector 113 Occ=0.000000D+00 E= 5.720539D+00 Symmetry=b2u - MO Center= 1.6D-14, -4.7D-14, -4.0D-18, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 15.083737 1 C s 29 -15.083737 2 C s - 44 7.045301 3 F s 63 7.045301 4 F s - 82 -7.045301 5 F s 101 -7.045301 6 F s - 12 -3.435220 1 C py 31 -3.435220 2 C py - 8 -2.701900 1 C py 27 -2.701900 2 C py - - Vector 114 Occ=0.000000D+00 E= 6.734652D+00 Symmetry=b1g - MO Center= -5.4D-14, 2.9D-14, -7.8D-31, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 9.672065 3 F s 63 -9.672065 4 F s - 82 9.672065 5 F s 101 -9.672065 6 F s - 7 -6.193049 1 C px 26 6.193049 2 C px - 40 -2.539473 3 F s 59 2.539473 4 F s - 78 -2.539473 5 F s 97 2.539473 6 F s - + alpha - beta orbital overlaps ----------------------------- @@ -4173,7 +2403,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Expectation value of S2: -------------------------- = 0.0000 (Exact = 0.0000) - + center of mass -------------- @@ -4181,47 +2411,47 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 559.302704119716 0.000000000000 0.000000000000 + 559.302704119717 0.000000000000 0.000000000000 0.000000000000 330.679600251149 0.000000000000 - 0.000000000000 0.000000000000 889.982304370865 - + 0.000000000000 0.000000000000 889.982304370866 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -24.000000 -24.000000 48.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 -0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 2 0 0 -24.487963 -90.569430 -90.569430 156.650897 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 0.000000 0.000000 2 0 2 0 -24.387670 -145.163250 -145.163250 265.938831 - 2 0 1 1 -0.000000 0.000000 -0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -21.950220 -10.975110 -10.975110 0.000000 - - - Parallel integral file used 69 records with 0 large values - Task times cpu: 0.8s wall: 0.8s - - + Parallel integral file used 68 records with 0 large values + + + Task times cpu: 3.5s wall: 3.6s + + NWChem Input Module ------------------- - - - + + + NWChem DFT Module ----------------- - - + + C2F4 C2H4 with displacement: 04.00 Angstroms - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -4234,7 +2464,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4246,13 +2476,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 + Maximum number of iterations: 30 AO basis - number of functions: 164 number of shells: 76 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- B3LYP Method XC Potential @@ -4261,7 +2491,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -4275,34 +2505,34 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 572 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters + dE off: 2 iters 30 iters 30 iters + - Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 + - Fragment Molecular Orbital Initial Guess ---------------------------------------- - + title C2F4 C2H4 with displacement: 04.00 Angstroms basis ao basis scftype dft @@ -4323,10 +2553,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 nopen 24 nvirtual 90 - + Fragment Molecular Orbital Initial Guess ---------------------------------------- - + title C2F4 C2H4 with displacement: 04.00 Angstroms basis ao basis scftype dft @@ -4347,123 +2577,71 @@ File balance: exchanges= 0 moved= 0 time= 0.0 nopen 24 nvirtual 90 - Time after variat. SCF: 1.8 - Time prior to 1st pass: 1.8 - Local filesystem for scratch_dir + Time after variat. SCF: 6.4 + Time prior to 1st pass: 6.4 Integral file = ./cdft456.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 709 Max. records in file = 590437 - No. of bits per label = 8 No. of bits per value = 64 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 94999998 + No. of bits per label = 8 No. of bits per value = 64 #quartets = 3.215D+06 #integrals = 4.627D+07 #direct = 0.0% #cached =100.0% -File balance: exchanges= 4 moved= 47 time= 0.0 +File balance: exchanges= 1 moved= 192 time= 4.3 - Local filesystem for scratch_dir Grid_pts file = ./cdft456.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 24 Max. recs in file = 3148748 + Max. records in memory = 46 Max. recs in file = 506625431 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 10 - Stack Space remaining (MW): 26.21 26212588 + Heap Space remaining (MW): 5.90 5895540 + Stack Space remaining (MW): 13.11 13105388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -549.6549124932 -9.20D+02 2.01D-02 2.87D+00 3.7 + d= 0,ls=0.0,diis 1 -549.6549124558 -9.20D+02 2.01D-02 2.87D+00 17.8 2.01D-02 2.87D+00 - d= 0,ls=0.0,diis 2 -552.6346677160 -2.98D+00 9.46D-03 4.50D+00 4.5 + d= 0,ls=0.0,diis 2 -552.6346676917 -2.98D+00 9.46D-03 4.50D+00 21.5 9.46D-03 4.50D+00 - d= 0,ls=0.0,diis 3 -554.0241355421 -1.39D+00 2.21D-03 3.24D-01 5.4 + d= 0,ls=0.0,diis 3 -554.0241355427 -1.39D+00 2.21D-03 3.24D-01 25.1 2.21D-03 3.24D-01 - d= 0,ls=0.0,diis 4 -554.1262459620 -1.02D-01 8.51D-04 1.26D-02 6.2 + d= 0,ls=0.0,diis 4 -554.1262459633 -1.02D-01 8.51D-04 1.26D-02 28.7 8.51D-04 1.26D-02 - d= 0,ls=0.0,diis 5 -554.1284110717 -2.17D-03 2.78D-04 5.90D-03 7.1 + d= 0,ls=0.0,diis 5 -554.1284110735 -2.17D-03 2.78D-04 5.90D-03 32.3 2.78D-04 5.90D-03 - d= 0,ls=0.0,diis 6 -554.1302120485 -1.80D-03 5.07D-05 8.77D-05 8.0 + d= 0,ls=0.0,diis 6 -554.1302120505 -1.80D-03 5.07D-05 8.77D-05 35.9 5.07D-05 8.77D-05 - d= 0,ls=0.0,diis 7 -554.1302397371 -2.77D-05 5.78D-06 4.55D-07 8.8 + d= 0,ls=0.0,diis 7 -554.1302397392 -2.77D-05 5.78D-06 4.55D-07 39.5 5.78D-06 4.55D-07 - d= 0,ls=0.0,diis 8 -554.1302398999 -1.63D-07 1.52D-06 6.19D-08 9.7 + d= 0,ls=0.0,diis 8 -554.1302399020 -1.63D-07 1.52D-06 6.19D-08 43.1 1.52D-06 6.19D-08 - Total DFT energy = -554.130239899917 - One electron energy = -1499.322125476724 - Coulomb energy = 639.754485325223 - Exchange-Corr. energy = -64.882915410862 + Total DFT energy = -554.130239901998 + One electron energy = -1499.322125760470 + Coulomb energy = 639.754485637075 + Exchange-Corr. energy = -64.882915441048 Nuclear repulsion energy = 370.320315662446 - Numeric. integr. density = 64.000051330704 + Numeric. integr. density = 64.000051334670 + + Total iterative time = 36.7s - Total iterative time = 7.9s - DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-2.477979D+01 - MO Center= 1.0D+00, 2.7D-01, -1.4D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 146 0.782963 12 F s 127 0.607567 11 F s - 89 -0.044585 9 F s 108 -0.034078 10 F s - - Vector 2 Occ=1.000000D+00 E=-2.477979D+01 - MO Center= 1.0D+00, -2.7D-01, -1.4D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 0.781302 11 F s 146 -0.606347 12 F s - 108 -0.068499 10 F s 89 0.051483 9 F s - - Vector 3 Occ=1.000000D+00 E=-2.477975D+01 - MO Center= 1.0D+00, -7.4D-01, 1.4D+00, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.903924 10 F s 89 0.405093 9 F s - 127 0.063039 11 F s - - Vector 4 Occ=1.000000D+00 E=-2.477975D+01 - MO Center= 1.0D+00, 7.4D-01, 1.4D+00, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.903676 9 F s 108 -0.403036 10 F s - 146 0.067071 12 F s 127 -0.042715 11 F s - - Vector 5 Occ=1.000000D+00 E=-1.038818D+01 - MO Center= 1.0D+00, 2.0D-10, -3.6D-02, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 0.721221 8 C s 51 0.682579 7 C s - 71 0.035550 8 C s 52 0.033610 7 C s - - Vector 6 Occ=1.000000D+00 E=-1.038724D+01 - MO Center= 1.0D+00, -5.3D-10, 3.6D-02, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.721533 7 C s 70 -0.682908 8 C s - 52 0.036231 7 C s 71 -0.034328 8 C s - - Vector 7 Occ=1.000000D+00 E=-1.019843D+01 - MO Center= -3.0D+00, -6.5D-10, -1.9D-02, r^2= 4.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.711744 2 C s 1 0.691856 1 C s - 21 0.035370 2 C s 2 0.034367 1 C s - + Vector 8 Occ=1.000000D+00 E=-1.019750D+01 MO Center= -3.0D+00, -6.9D-10, 1.9D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.712028 1 C s 20 -0.692149 2 C s - 2 0.035921 1 C s 21 -0.034933 2 C s - + 1 0.712027 1 C s 20 -0.692149 2 C s + Vector 9 Occ=1.000000D+00 E=-1.327828D+00 MO Center= 1.0D+00, -1.0D-05, -2.6D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4472,8 +2650,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 128 0.236623 11 F s 147 0.236628 12 F s 94 0.211865 9 F s 113 0.211876 10 F s 132 0.212312 11 F s 151 0.212317 12 F s - 52 0.132058 7 C s 71 0.132276 8 C s - + Vector 10 Occ=1.000000D+00 E=-1.313836D+00 MO Center= 1.0D+00, -1.2D-05, 2.6D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4483,7 +2660,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 60 0.231379 7 C s 79 -0.231354 8 C s 94 0.219662 9 F s 113 0.219675 10 F s 132 -0.219235 11 F s 151 -0.219242 12 F s - + Vector 11 Occ=1.000000D+00 E=-1.271450D+00 MO Center= 1.0D+00, 1.0D-05, -3.4D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4492,18 +2669,16 @@ File balance: exchanges= 4 moved= 47 time= 0.0 128 -0.259463 11 F s 147 0.259453 12 F s 94 0.224928 9 F s 113 -0.224915 10 F s 132 -0.225616 11 F s 151 0.225608 12 F s - 54 0.113336 7 C py 73 0.113610 8 C py - + Vector 12 Occ=1.000000D+00 E=-1.260931D+00 MO Center= 1.0D+00, 1.1D-05, 3.4D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.262946 9 F s 113 -0.262937 10 F s + 94 0.262946 9 F s 113 -0.262936 10 F s 132 0.262351 11 F s 151 -0.262347 12 F s 90 0.258539 9 F s 109 -0.258529 10 F s 128 0.257857 11 F s 147 -0.257852 12 F s - 89 -0.116158 9 F s 108 0.116153 10 F s - + Vector 13 Occ=1.000000D+00 E=-8.237073D-01 MO Center= 1.0D+00, -9.8D-07, -7.6D-05, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4511,9 +2686,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 52 0.294962 7 C s 71 0.294992 8 C s 55 -0.208674 7 C pz 56 0.209657 7 C s 74 0.208667 8 C pz 75 0.209688 8 C s - 51 -0.141495 7 C s 70 -0.141506 8 C s - 94 -0.122116 9 F s 113 -0.122117 10 F s - + Vector 14 Occ=1.000000D+00 E=-7.713724D-01 MO Center= -3.0D+00, -6.9D-07, -3.5D-05, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4521,19 +2694,17 @@ File balance: exchanges= 4 moved= 47 time= 0.0 2 0.310959 1 C s 21 0.310976 2 C s 6 0.236804 1 C s 25 0.236820 2 C s 1 -0.160853 1 C s 20 -0.160859 2 C s - 5 -0.103700 1 C pz 24 0.103694 2 C pz - 39 0.083790 3 H s 42 0.083790 4 H s - + Vector 15 Occ=1.000000D+00 E=-6.798886D-01 - MO Center= 1.0D+00, -5.8D-06, -5.1D-04, r^2= 3.5D+00 + MO Center= 1.0D+00, -5.8D-06, -5.0D-04, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.263002 7 C s 79 -0.263009 8 C s + 60 0.263003 7 C s 79 -0.263009 8 C s 92 0.233573 9 F py 111 -0.233575 10 F py 130 0.233697 11 F py 149 -0.233695 12 F py 52 -0.195410 7 C s 71 0.195401 8 C s 56 -0.171914 7 C s 75 0.171901 8 C s - + Vector 16 Occ=1.000000D+00 E=-6.359637D-01 MO Center= 1.0D+00, -2.6D-05, 5.2D-04, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4541,9 +2712,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 55 0.288038 7 C pz 74 -0.287976 8 C pz 92 -0.257601 9 F py 111 0.257610 10 F py 130 0.257502 11 F py 149 -0.257495 12 F py - 96 -0.137750 9 F py 115 0.137755 10 F py - 134 0.137694 11 F py 153 -0.137690 12 F py - + Vector 17 Occ=1.000000D+00 E=-6.286844D-01 MO Center= 1.0D+00, 2.4D-05, -7.8D-04, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4553,7 +2722,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 131 -0.212402 11 F pz 150 0.212403 12 F pz 92 -0.169406 9 F py 111 -0.169395 10 F py 130 -0.169518 11 F py 149 -0.169530 12 F py - + Vector 18 Occ=1.000000D+00 E=-5.904370D-01 MO Center= -3.0D+00, -1.1D-06, -1.1D-05, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4561,9 +2730,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 6 0.250267 1 C s 25 -0.250258 2 C s 2 0.247557 1 C s 21 -0.247545 2 C s 5 0.172847 1 C pz 24 0.172875 2 C pz - 39 0.146637 3 H s 42 0.146638 4 H s - 45 -0.146640 5 H s 48 -0.146639 6 H s - + Vector 19 Occ=1.000000D+00 E=-5.855055D-01 MO Center= 1.0D+00, 4.5D-06, 7.6D-04, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4573,7 +2740,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 130 0.216466 11 F py 149 0.216469 12 F py 93 -0.210666 9 F pz 112 0.210668 10 F pz 131 0.210537 11 F pz 150 -0.210537 12 F pz - + Vector 20 Occ=1.000000D+00 E=-5.726760D-01 MO Center= 1.0D+00, -5.3D-06, -6.7D-04, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4583,7 +2750,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 53 0.245851 7 C px 72 0.245945 8 C px 95 0.156945 9 F px 114 0.156948 10 F px 133 0.157051 11 F px 152 0.157051 12 F px - + Vector 21 Occ=1.000000D+00 E=-5.297889D-01 MO Center= 1.0D+00, -1.2D-05, 6.6D-04, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4593,7 +2760,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 95 0.189485 9 F px 114 0.189491 10 F px 133 -0.189402 11 F px 152 -0.189404 12 F px 53 0.153142 7 C px 72 -0.152996 8 C px - + Vector 22 Occ=1.000000D+00 E=-5.033956D-01 MO Center= 1.0D+00, -1.1D-05, -6.8D-04, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4603,7 +2770,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 60 -0.255689 7 C s 79 0.255676 8 C s 97 0.188154 9 F pz 116 0.188158 10 F pz 135 0.188266 11 F pz 154 0.188267 12 F pz - + Vector 23 Occ=1.000000D+00 E=-4.813879D-01 MO Center= 6.3D-01, 3.7D-06, -4.9D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4612,18 +2779,13 @@ File balance: exchanges= 4 moved= 47 time= 0.0 129 -0.322415 11 F px 148 0.322409 12 F px 95 0.202642 9 F px 114 -0.202637 10 F px 133 -0.203454 11 F px 152 0.203450 12 F px - 4 -0.100438 1 C py 23 -0.100451 2 C py - + Vector 24 Occ=1.000000D+00 E=-4.787515D-01 - MO Center= -2.6D+00, 2.3D-07, -9.1D-04, r^2= 3.4D+00 + MO Center= -2.6D+00, 2.2D-07, -9.1D-04, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.318129 1 C py 23 0.318157 2 C py - 39 0.148989 3 H s 42 -0.148989 4 H s - 45 -0.149003 5 H s 48 0.149003 6 H s - 8 0.118146 1 C py 27 0.118151 2 C py - 129 -0.103496 11 F px 148 0.103494 12 F px - + Vector 25 Occ=1.000000D+00 E=-4.750339D-01 MO Center= 1.0D+00, 1.2D-05, 5.7D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4632,9 +2794,8 @@ File balance: exchanges= 4 moved= 47 time= 0.0 129 0.341003 11 F px 148 -0.341004 12 F px 95 0.217487 9 F px 114 -0.217483 10 F px 133 0.216591 11 F px 152 -0.216591 12 F px - 99 0.039078 9 F px 118 -0.039078 10 F px - - Vector 26 Occ=1.000000D+00 E=-4.715585D-01 + + Vector 26 Occ=1.000000D+00 E=-4.715586D-01 MO Center= 1.0D+00, -6.6D-05, -1.6D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -4643,7 +2804,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 93 -0.201932 9 F pz 112 0.201955 10 F pz 131 -0.202283 11 F pz 150 0.202245 12 F pz 96 0.171697 9 F py 115 0.171697 10 F py - + Vector 27 Occ=1.000000D+00 E=-4.670377D-01 MO Center= 1.0D+00, 6.9D-05, 7.3D-04, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4653,7 +2814,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 97 0.198010 9 F pz 116 0.198003 10 F pz 135 -0.197888 11 F pz 154 -0.197906 12 F pz 55 -0.191844 7 C pz 74 0.191869 8 C pz - + Vector 28 Occ=1.000000D+00 E=-4.517897D-01 MO Center= 1.0D+00, 1.2D-05, 1.7D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4663,17 +2824,13 @@ File balance: exchanges= 4 moved= 47 time= 0.0 92 0.249142 9 F py 111 0.249139 10 F py 130 -0.248802 11 F py 149 -0.248801 12 F py 97 -0.160650 9 F pz 116 0.160640 10 F pz - + Vector 29 Occ=1.000000D+00 E=-4.314065D-01 MO Center= -3.0D+00, 8.0D-07, 4.3D-05, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.416412 1 C pz 24 -0.416410 2 C pz - 9 0.136690 1 C pz 28 -0.136694 2 C pz - 39 0.126357 3 H s 42 0.126357 4 H s - 45 0.126349 5 H s 48 0.126350 6 H s - 40 0.097553 3 H s 43 0.097553 4 H s - + Vector 30 Occ=1.000000D+00 E=-3.655114D-01 MO Center= -3.0D+00, 9.7D-07, 8.0D-05, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4683,17 +2840,14 @@ File balance: exchanges= 4 moved= 47 time= 0.0 45 0.197783 5 H s 48 -0.197783 6 H s 40 0.173414 3 H s 43 -0.173414 4 H s 46 0.173408 5 H s 49 -0.173408 6 H s - + Vector 31 Occ=1.000000D+00 E=-2.855279D-01 MO Center= -2.5D+00, 1.3D-07, -2.5D-05, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.375726 1 C px 22 0.375742 2 C px 7 0.234197 1 C px 26 0.234209 2 C px - 53 -0.125860 7 C px 72 -0.125875 8 C px - 57 -0.084107 7 C px 76 -0.084116 8 C px - 91 0.084460 9 F px 110 0.084460 10 F px - + Vector 32 Occ=1.000000D+00 E=-2.724328D-01 MO Center= 5.3D-01, 9.4D-07, -3.9D-05, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4703,18 +2857,18 @@ File balance: exchanges= 4 moved= 47 time= 0.0 91 -0.211409 9 F px 110 -0.211409 10 F px 129 -0.211414 11 F px 148 -0.211415 12 F px 95 -0.150723 9 F px 114 -0.150723 10 F px - + Vector 33 Occ=0.000000D+00 E=-1.365856D-02 MO Center= -2.7D+00, 1.1D-07, -1.2D-04, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.081088 7 C s 79 -1.080836 8 C s + 60 1.081088 7 C s 79 -1.080837 8 C s 11 -0.766609 1 C px 30 0.766597 2 C px - 10 -0.694122 1 C s 29 0.693813 2 C s + 10 -0.694122 1 C s 29 0.693814 2 C s 7 -0.430948 1 C px 26 0.430933 2 C px 63 -0.365233 7 C pz 82 -0.365332 8 C pz - - Vector 34 Occ=0.000000D+00 E=-9.486858D-03 + + Vector 34 Occ=0.000000D+00 E=-9.486857D-03 MO Center= -8.8D-01, -8.4D-06, -2.7D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -4723,27 +2877,27 @@ File balance: exchanges= 4 moved= 47 time= 0.0 47 -0.656498 5 H s 50 -0.656486 6 H s 60 -0.646381 7 C s 79 -0.646433 8 C s 98 0.272180 9 F s 117 0.272179 10 F s - + Vector 35 Occ=0.000000D+00 E= 1.178439D-02 - MO Center= -8.6D-01, -4.1D-06, 5.3D-04, r^2= 1.5D+01 + MO Center= -8.6D-01, -4.2D-06, 5.3D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.680938 7 C s 79 -2.680712 8 C s - 10 2.568619 1 C s 29 -2.567659 2 C s - 41 -1.103111 3 H s 44 -1.102940 4 H s + 60 2.680939 7 C s 79 -2.680714 8 C s + 10 2.568612 1 C s 29 -2.567652 2 C s + 41 -1.103110 3 H s 44 -1.102940 4 H s 47 1.102523 5 H s 50 1.102338 6 H s - 63 -1.013948 7 C pz 82 -1.014119 8 C pz - + 63 -1.013949 7 C pz 82 -1.014119 8 C pz + Vector 36 Occ=0.000000D+00 E= 1.191958D-02 MO Center= -8.7D-01, 3.7D-05, -1.3D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.270229 3 H s 44 -1.270318 4 H s - 47 -1.270380 5 H s 50 1.270556 6 H s - 12 -0.502597 1 C py 31 -0.502726 2 C py + 41 1.270229 3 H s 44 -1.270317 4 H s + 47 -1.270381 5 H s 50 1.270555 6 H s + 12 -0.502597 1 C py 31 -0.502725 2 C py 62 0.367021 7 C py 81 0.367133 8 C py 58 0.272890 7 C py 77 0.272920 8 C py - + Vector 37 Occ=0.000000D+00 E= 1.372005D-02 MO Center= -6.8D-01, -4.6D-05, -5.4D-04, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4753,47 +2907,47 @@ File balance: exchanges= 4 moved= 47 time= 0.0 47 -0.785492 5 H s 50 -0.785411 6 H s 60 0.644245 7 C s 79 0.645372 8 C s 63 0.339198 7 C pz 82 -0.338837 8 C pz - - Vector 38 Occ=0.000000D+00 E= 1.465495D-02 + + Vector 38 Occ=0.000000D+00 E= 1.465494D-02 MO Center= -4.0D-01, 3.5D-07, 1.1D-04, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.875551 1 C s 29 -1.875377 2 C s - 60 1.438631 7 C s 79 -1.438643 8 C s - 41 -0.660804 3 H s 44 -0.660824 4 H s - 47 0.660705 5 H s 50 0.660721 6 H s + 10 1.875548 1 C s 29 -1.875374 2 C s + 60 1.438633 7 C s 79 -1.438645 8 C s + 41 -0.660805 3 H s 44 -0.660824 4 H s + 47 0.660705 5 H s 50 0.660722 6 H s 63 -0.504512 7 C pz 82 -0.504531 8 C pz - - Vector 39 Occ=0.000000D+00 E= 3.302175D-02 + + Vector 39 Occ=0.000000D+00 E= 3.302176D-02 MO Center= -1.1D+00, 1.7D-05, -9.7D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.482593 3 H s 44 -1.482602 4 H s - 47 -1.482756 5 H s 50 1.482784 6 H s + 47 -1.482757 5 H s 50 1.482784 6 H s 12 -0.508423 1 C py 31 -0.508511 2 C py 62 -0.448519 7 C py 81 -0.448610 8 C py 58 -0.343462 7 C py 77 -0.343500 8 C py - + Vector 40 Occ=0.000000D+00 E= 4.352992D-02 MO Center= 3.5D-01, -2.1D-06, 2.7D-04, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 9.226193 7 C s 79 -9.226335 8 C s - 10 -4.925603 1 C s 29 4.925390 2 C s - 63 -3.123493 7 C pz 82 -3.123452 8 C pz - 41 0.862881 3 H s 44 0.862866 4 H s + 60 9.226187 7 C s 79 -9.226329 8 C s + 10 -4.925596 1 C s 29 4.925383 2 C s + 63 -3.123492 7 C pz 82 -3.123450 8 C pz + 41 0.862882 3 H s 44 0.862867 4 H s 47 -0.862781 5 H s 50 -0.862757 6 H s - + Vector 41 Occ=0.000000D+00 E= 5.242601D-02 MO Center= -2.5D+00, 3.2D-06, 1.4D-04, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 4.797775 3 H s 44 -4.797773 4 H s 47 4.797653 5 H s 50 -4.797655 6 H s - 12 -3.477255 1 C py 31 3.477216 2 C py + 12 -3.477255 1 C py 31 3.477215 2 C py 62 0.755701 7 C py 81 -0.755693 8 C py 8 -0.251908 1 C py 27 0.251900 2 C py - + Vector 42 Occ=0.000000D+00 E= 7.002208D-02 MO Center= -8.6D-01, -1.7D-06, -1.0D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4803,7 +2957,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 10 0.482670 1 C s 29 0.481889 2 C s 61 -0.345980 7 C px 80 -0.346192 8 C px 41 -0.272867 3 H s 44 -0.272824 4 H s - + Vector 43 Occ=0.000000D+00 E= 7.944722D-02 MO Center= -2.2D+00, -6.0D-08, -1.4D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4813,87 +2967,87 @@ File balance: exchanges= 4 moved= 47 time= 0.0 60 0.482404 7 C s 79 0.479608 8 C s 41 -0.456456 3 H s 44 -0.456467 4 H s 47 -0.456545 5 H s 50 -0.456558 6 H s - + Vector 44 Occ=0.000000D+00 E= 9.153324D-02 - MO Center= -1.4D+00, -3.8D-07, -5.0D-04, r^2= 1.6D+01 + MO Center= -1.4D+00, -3.7D-07, -5.0D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.565866 1 C s 29 1.564536 2 C s - 79 1.082747 8 C s 60 1.070006 7 C s + 10 1.565867 1 C s 29 1.564535 2 C s + 79 1.082747 8 C s 60 1.070007 7 C s 41 -1.000912 3 H s 44 -1.000876 4 H s 47 -1.001107 5 H s 50 -1.001077 6 H s 61 -0.936962 7 C px 80 -0.937717 8 C px - + Vector 45 Occ=0.000000D+00 E= 9.346874D-02 - MO Center= 1.1D+00, -1.7D-07, -3.7D-04, r^2= 9.0D+00 + MO Center= 1.1D+00, -1.8D-07, -3.7D-04, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.865512 7 C py 81 0.866778 8 C py 98 -0.539678 9 F s 117 0.539642 10 F s - 136 0.539946 11 F s 155 -0.539919 12 F s + 136 0.539946 11 F s 155 -0.539918 12 F s 54 -0.311364 7 C py 73 -0.311386 8 C py 94 0.306088 9 F s 113 -0.306101 10 F s - + Vector 46 Occ=0.000000D+00 E= 9.585173D-02 - MO Center= 5.1D-01, 4.3D-07, 3.8D-04, r^2= 2.0D+01 + MO Center= 5.1D-01, 4.2D-07, 3.8D-04, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 3.540905 7 C py 81 -3.540567 8 C py + 62 3.540905 7 C py 81 -3.540568 8 C py 41 -1.889765 3 H s 44 1.889795 4 H s 47 -1.889697 5 H s 50 1.889728 6 H s - 98 -0.842835 9 F s 117 0.842835 10 F s + 98 -0.842835 9 F s 117 0.842836 10 F s 136 -0.842620 11 F s 155 0.842613 12 F s - + Vector 47 Occ=0.000000D+00 E= 9.999843D-02 MO Center= -8.6D-01, -7.3D-07, -7.4D-04, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 1.729212 7 C pz 82 -1.734460 8 C pz + 63 1.729213 7 C pz 82 -1.734460 8 C pz 13 -1.104513 1 C pz 32 1.104592 2 C pz 10 -0.738008 1 C s 29 -0.737866 2 C s - 60 0.732739 7 C s 79 0.713072 8 C s + 60 0.732737 7 C s 79 0.713074 8 C s 11 -0.423138 1 C px 30 -0.422832 2 C px - - Vector 48 Occ=0.000000D+00 E= 1.060398D-01 - MO Center= 6.6D-01, -1.7D-07, 1.0D-03, r^2= 1.3D+01 + + Vector 48 Occ=0.000000D+00 E= 1.060399D-01 + MO Center= 6.6D-01, -1.6D-07, 1.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 35.756831 7 C s 79 -35.756788 8 C s - 63 -9.531477 7 C pz 82 -9.530101 8 C pz - 10 2.762030 1 C s 29 -2.760820 2 C s - 13 -1.123406 1 C pz 32 -1.124201 2 C pz + 60 35.756816 7 C s 79 -35.756773 8 C s + 63 -9.531474 7 C pz 82 -9.530098 8 C pz + 10 2.762047 1 C s 29 -2.760837 2 C s + 13 -1.123412 1 C pz 32 -1.124207 2 C pz 56 1.113008 7 C s 75 -1.113126 8 C s - - Vector 49 Occ=0.000000D+00 E= 1.152133D-01 + + Vector 49 Occ=0.000000D+00 E= 1.152132D-01 MO Center= 2.4D-01, -4.5D-07, 2.6D-04, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 13.142765 1 C s 29 -13.143157 2 C s - 13 -4.715687 1 C pz 32 -4.715491 2 C pz - 61 2.945978 7 C px 80 -2.945793 8 C px - 41 1.698150 3 H s 44 1.698144 4 H s - 47 -1.697928 5 H s 50 -1.697925 6 H s - + 10 13.142823 1 C s 29 -13.143215 2 C s + 13 -4.715709 1 C pz 32 -4.715513 2 C pz + 61 2.945977 7 C px 80 -2.945793 8 C px + 41 1.698157 3 H s 44 1.698151 4 H s + 47 -1.697935 5 H s 50 -1.697932 6 H s + Vector 50 Occ=0.000000D+00 E= 1.280629D-01 - MO Center= -2.4D+00, 4.8D-08, -5.9D-07, r^2= 1.8D+01 + MO Center= -2.4D+00, 4.8D-08, -4.8D-07, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 26.465630 1 C s 29 -26.465248 2 C s - 13 -10.524418 1 C pz 32 -10.524345 2 C pz - 60 -8.371185 7 C s 79 8.371083 8 C s - 41 3.461562 3 H s 44 3.461554 4 H s - 47 -3.461705 5 H s 50 -3.461695 6 H s - + 10 26.465615 1 C s 29 -26.465234 2 C s + 13 -10.524411 1 C pz 32 -10.524338 2 C pz + 60 -8.371204 7 C s 79 8.371101 8 C s + 41 3.461558 3 H s 44 3.461551 4 H s + 47 -3.461702 5 H s 50 -3.461692 6 H s + Vector 51 Occ=0.000000D+00 E= 1.387799D-01 MO Center= -1.7D+00, -1.9D-05, -1.4D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.844564 1 C s 29 3.853012 2 C s + 10 3.844566 1 C s 29 3.853011 2 C s 41 -1.450824 3 H s 44 -1.450868 4 H s 47 -1.450659 5 H s 50 -1.450601 6 H s 6 -0.892175 1 C s 25 -0.892295 2 C s 60 -0.728205 7 C s 79 -0.726270 8 C s - + Vector 52 Occ=0.000000D+00 E= 1.449601D-01 MO Center= -2.9D+00, 1.8D-05, -1.2D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4903,39 +3057,39 @@ File balance: exchanges= 4 moved= 47 time= 0.0 12 -2.496660 1 C py 31 -2.497292 2 C py 8 0.343084 1 C py 27 0.343104 2 C py 4 0.187772 1 C py 23 0.187792 2 C py - + Vector 53 Occ=0.000000D+00 E= 1.512523D-01 MO Center= -2.8D+00, -8.5D-07, 2.1D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 11.592218 1 C s 29 -11.591534 2 C s + 10 11.592194 1 C s 29 -11.591510 2 C s 11 3.297353 1 C px 30 -3.297220 2 C px - 61 2.789872 7 C px 80 -2.789701 8 C px - 13 -2.526308 1 C pz 32 -2.526373 2 C pz - 60 -2.446053 7 C s 79 2.445798 8 C s - - Vector 54 Occ=0.000000D+00 E= 1.668920D-01 - MO Center= -3.0D+00, -5.9D-06, 1.3D-04, r^2= 1.5D+01 + 61 2.789872 7 C px 80 -2.789702 8 C px + 13 -2.526300 1 C pz 32 -2.526366 2 C pz + 60 -2.446045 7 C s 79 2.445791 8 C s + + Vector 54 Occ=0.000000D+00 E= 1.668921D-01 + MO Center= -3.0D+00, -5.8D-06, 1.3D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 28.794971 1 C s 29 -28.794534 2 C s - 60 -13.288019 7 C s 79 13.287873 8 C s - 13 -6.469737 1 C pz 32 -6.469744 2 C pz - 63 3.732122 7 C pz 82 3.731962 8 C pz + 10 28.794969 1 C s 29 -28.794532 2 C s + 60 -13.288007 7 C s 79 13.287862 8 C s + 13 -6.469736 1 C pz 32 -6.469744 2 C pz + 63 3.732119 7 C pz 82 3.731959 8 C pz 41 -1.511647 3 H s 44 -1.511691 4 H s - + Vector 55 Occ=0.000000D+00 E= 1.813913D-01 MO Center= -3.0D+00, 6.6D-06, 6.8D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 9.547301 1 C py 31 -9.546973 2 C py - 41 -8.254072 3 H s 44 8.254062 4 H s - 47 -8.253695 5 H s 50 8.253701 6 H s + 12 9.547300 1 C py 31 -9.546972 2 C py + 41 -8.254071 3 H s 44 8.254062 4 H s + 47 -8.253694 5 H s 50 8.253701 6 H s 40 -0.247370 3 H s 43 0.247370 4 H s 46 -0.247184 5 H s 49 0.247184 6 H s - + Vector 56 Occ=0.000000D+00 E= 1.896281D-01 - MO Center= -2.5D+00, -9.8D-07, 1.1D-05, r^2= 6.9D+00 + MO Center= -2.5D+00, -9.1D-07, 1.1D-05, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.123755 3 H s 43 -1.123758 4 H s @@ -4943,37 +3097,37 @@ File balance: exchanges= 4 moved= 47 time= 0.0 12 -0.814674 1 C py 31 -0.816336 2 C py 8 -0.664209 1 C py 27 -0.664212 2 C py 41 0.608895 3 H s 44 -0.608894 4 H s - + Vector 57 Occ=0.000000D+00 E= 1.999215D-01 - MO Center= -6.8D-01, 7.3D-07, -6.4D-04, r^2= 9.5D+00 + MO Center= -6.8D-01, 6.6D-07, -6.4D-04, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 -1.039152 7 C s 75 -1.039973 8 C s 6 0.981067 1 C s 25 0.981372 2 C s - 29 -0.793249 2 C s 10 -0.782629 1 C s + 29 -0.793248 2 C s 10 -0.782630 1 C s 40 -0.731648 3 H s 43 -0.731652 4 H s 46 -0.731859 5 H s 49 -0.731857 6 H s - + Vector 58 Occ=0.000000D+00 E= 2.086870D-01 - MO Center= 5.4D-01, 9.3D-07, -5.0D-03, r^2= 1.1D+01 + MO Center= 5.4D-01, 9.5D-07, -5.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 47.635459 7 C s 79 -47.640689 8 C s - 63 -11.503126 7 C pz 82 -11.504085 8 C pz - 10 -8.792130 1 C s 29 8.782206 2 C s - 13 2.297439 1 C pz 32 2.301763 2 C pz - 61 -1.815831 7 C px 80 1.817870 8 C px - + 63 -11.503126 7 C pz 82 -11.504086 8 C pz + 10 -8.792129 1 C s 29 8.782206 2 C s + 13 2.297439 1 C pz 32 2.301762 2 C pz + 61 -1.815831 7 C px 80 1.817869 8 C px + Vector 59 Occ=0.000000D+00 E= 2.099853D-01 MO Center= 4.3D-01, 5.2D-06, 5.4D-03, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.220693 2 C s 10 1.156726 1 C s - 60 0.904238 7 C s 41 -0.733116 3 H s + 29 1.220692 2 C s 10 1.156727 1 C s + 60 0.904235 7 C s 41 -0.733116 3 H s 44 -0.733140 4 H s 47 -0.730341 5 H s - 50 -0.730353 6 H s 79 0.540994 8 C s + 50 -0.730353 6 H s 79 0.540996 8 C s 13 0.508105 1 C pz 100 0.499847 9 F py - + Vector 60 Occ=0.000000D+00 E= 2.255355D-01 MO Center= 3.5D-01, -6.7D-06, -1.1D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4983,17 +3137,17 @@ File balance: exchanges= 4 moved= 47 time= 0.0 12 0.606277 1 C py 31 0.606560 2 C py 41 -0.427414 3 H s 44 0.427412 4 H s 47 0.427612 5 H s 50 -0.427624 6 H s - + Vector 61 Occ=0.000000D+00 E= 2.486078D-01 - MO Center= 7.4D-02, -2.0D-07, 1.4D-04, r^2= 1.2D+01 + MO Center= 7.4D-02, -2.3D-07, 1.4D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 10.870068 1 C s 29 -10.869959 2 C s - 13 -3.434052 1 C pz 32 -3.433972 2 C pz - 60 1.195963 7 C s 79 -1.196030 8 C s + 10 10.870067 1 C s 29 -10.869959 2 C s + 13 -3.434052 1 C pz 32 -3.433971 2 C pz + 60 1.195965 7 C s 79 -1.196032 8 C s 59 -1.172450 7 C pz 78 -1.172456 8 C pz - 41 0.904518 3 H s 44 0.904435 4 H s - + 41 0.904517 3 H s 44 0.904434 4 H s + Vector 62 Occ=0.000000D+00 E= 2.565121D-01 MO Center= 6.5D-01, -3.6D-06, -5.5D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5003,47 +3157,47 @@ File balance: exchanges= 4 moved= 47 time= 0.0 12 -0.846884 1 C py 31 -0.846942 2 C py 101 -0.820433 9 F pz 120 0.820448 10 F pz 139 -0.820521 11 F pz 158 0.820531 12 F pz - + Vector 63 Occ=0.000000D+00 E= 2.791351D-01 MO Center= 1.1D+00, 3.1D-06, -5.3D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.949716 7 C s 75 1.949640 8 C s - 29 1.745828 2 C s 10 1.734943 1 C s + 29 1.745826 2 C s 10 1.734945 1 C s 61 0.943605 7 C px 80 0.944813 8 C px 98 -0.829333 9 F s 117 -0.829330 10 F s 136 -0.829435 11 F s 155 -0.829419 12 F s - - Vector 64 Occ=0.000000D+00 E= 2.962664D-01 + + Vector 64 Occ=0.000000D+00 E= 2.962665D-01 MO Center= -2.4D-01, -4.5D-05, 4.6D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -25.867586 7 C s 79 25.867471 8 C s - 10 24.749848 1 C s 29 -24.749193 2 C s - 63 6.640731 7 C pz 82 6.640776 8 C pz + 60 -25.867587 7 C s 79 25.867473 8 C s + 10 24.749848 1 C s 29 -24.749194 2 C s + 63 6.640731 7 C pz 82 6.640777 8 C pz 13 -5.800229 1 C pz 32 -5.800221 2 C pz 61 2.725058 7 C px 80 -2.724673 8 C px - + Vector 65 Occ=0.000000D+00 E= 2.975127D-01 - MO Center= 9.5D-01, 4.3D-05, 1.3D-04, r^2= 9.6D+00 + MO Center= 9.5D-01, 4.2D-05, 1.3D-04, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 1.068718 7 C py 81 -1.068709 8 C py + 62 1.068718 7 C py 81 -1.068708 8 C py 99 0.830871 9 F px 118 -0.830808 10 F px 137 0.830748 11 F px 156 -0.830806 12 F px 100 -0.436676 9 F py 119 -0.436634 10 F py 138 0.436598 11 F py 157 0.436657 12 F py - + Vector 66 Occ=0.000000D+00 E= 3.228043D-01 MO Center= 1.0D+00, -1.6D-06, -2.5D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 1.583863 9 F py 119 1.583873 10 F py + 100 1.583863 9 F py 119 1.583874 10 F py 138 1.584191 11 F py 157 1.584199 12 F py 62 -1.244522 7 C py 81 -1.245315 8 C py 12 0.302428 1 C py 31 0.302679 2 C py 41 -0.223298 3 H s 44 0.223311 4 H s - + Vector 67 Occ=0.000000D+00 E= 3.338529D-01 MO Center= 9.1D-02, 4.8D-06, -7.7D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5053,37 +3207,37 @@ File balance: exchanges= 4 moved= 47 time= 0.0 60 -0.764166 7 C s 79 -0.763119 8 C s 40 -0.750442 3 H s 43 -0.750502 4 H s 46 -0.750467 5 H s 49 -0.750529 6 H s - + Vector 68 Occ=0.000000D+00 E= 3.349146D-01 - MO Center= 8.5D-01, -2.2D-06, 2.1D-04, r^2= 1.2D+01 + MO Center= 8.5D-01, -1.8D-06, 2.1D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 4.333306 7 C py 81 -4.333087 8 C py 12 -1.453138 1 C py 31 1.453074 2 C py 100 -1.061241 9 F py 119 -1.061220 10 F py 138 1.061002 11 F py 157 1.060981 12 F py - 101 -1.016198 9 F pz 120 1.016283 10 F pz - + 101 -1.016199 9 F pz 120 1.016282 10 F pz + Vector 69 Occ=0.000000D+00 E= 3.515605D-01 MO Center= 6.9D-01, -2.4D-06, -1.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 2.129364 7 C pz 82 -2.126872 8 C pz - 79 1.349093 8 C s 60 1.330875 7 C s - 29 -1.143433 2 C s 10 -1.103987 1 C s + 63 2.129363 7 C pz 82 -2.126872 8 C pz + 79 1.349089 8 C s 60 1.330880 7 C s + 29 -1.143424 2 C s 10 -1.103997 1 C s 101 -0.929563 9 F pz 120 -0.929601 10 F pz - 139 0.930454 11 F pz 158 0.930502 12 F pz - + 139 0.930453 11 F pz 158 0.930501 12 F pz + Vector 70 Occ=0.000000D+00 E= 3.551661D-01 - MO Center= -1.1D+00, 2.2D-06, 1.9D-03, r^2= 1.4D+01 + MO Center= -1.1D+00, 2.0D-06, 1.9D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 26.945130 1 C s 29 -26.943526 2 C s - 60 -10.863853 7 C s 79 10.862022 8 C s - 13 -7.666089 1 C pz 32 -7.666317 2 C pz + 10 26.945122 1 C s 29 -26.943519 2 C s + 60 -10.863848 7 C s 79 10.862018 8 C s + 13 -7.666087 1 C pz 32 -7.666315 2 C pz 9 1.838633 1 C pz 28 1.838334 2 C pz 11 1.755694 1 C px 30 -1.755086 2 C px - + Vector 71 Occ=0.000000D+00 E= 3.600049D-01 MO Center= 1.0D+00, 5.1D-06, -6.9D-04, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5093,997 +3247,107 @@ File balance: exchanges= 4 moved= 47 time= 0.0 100 -0.836306 9 F py 119 -0.836310 10 F py 138 -0.837097 11 F py 157 -0.837097 12 F py 58 -0.824247 7 C py 77 -0.824440 8 C py - + Vector 72 Occ=0.000000D+00 E= 3.637085D-01 - MO Center= 9.5D-01, -2.6D-06, 6.4D-04, r^2= 1.0D+01 + MO Center= 9.5D-01, -2.7D-06, 6.4D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.241939 9 F py 119 1.241941 10 F py 138 -1.241301 11 F py 157 -1.241306 12 F py 62 -0.938111 7 C py 81 0.938427 8 C py - 12 0.797972 1 C py 31 -0.797789 2 C py + 12 0.797971 1 C py 31 -0.797789 2 C py 101 -0.783718 9 F pz 120 0.783730 10 F pz - + Vector 73 Occ=0.000000D+00 E= 3.926052D-01 MO Center= 8.9D-01, 1.4D-06, -5.5D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 5.251954 7 C s 79 -5.223716 8 C s - 61 4.185414 7 C px 80 -4.197874 8 C px - 63 -2.882516 7 C pz 82 -2.875252 8 C pz - 10 -2.621241 1 C s 29 2.604921 2 C s + 60 5.251958 7 C s 79 -5.223714 8 C s + 61 4.185413 7 C px 80 -4.197875 8 C px + 63 -2.882517 7 C pz 82 -2.875251 8 C pz + 10 -2.621246 1 C s 29 2.604922 2 C s 99 -1.107949 9 F px 118 -1.107948 10 F px - + Vector 74 Occ=0.000000D+00 E= 3.930198D-01 MO Center= -2.7D-01, 1.5D-06, 5.6D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 79 3.932651 8 C s 60 3.892328 7 C s - 98 -3.128728 9 F s 117 -3.128703 10 F s - 136 -3.126143 11 F s 155 -3.126121 12 F s - 29 -2.262289 2 C s 10 -2.243585 1 C s - 61 -1.746597 7 C px 80 -1.716522 8 C px - + 79 3.932654 8 C s 60 3.892324 7 C s + 98 -3.128729 9 F s 117 -3.128703 10 F s + 136 -3.126143 11 F s 155 -3.126120 12 F s + 29 -2.262289 2 C s 10 -2.243584 1 C s + 61 -1.746600 7 C px 80 -1.716519 8 C px + Vector 75 Occ=0.000000D+00 E= 4.103242D-01 - MO Center= -1.0D+00, -1.7D-06, 9.6D-05, r^2= 1.2D+01 + MO Center= -1.0D+00, -1.8D-06, 9.6D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 5.062267 1 C py 31 -5.062311 2 C py - 41 -3.242891 3 H s 44 3.242911 4 H s - 47 -3.242984 5 H s 50 3.242964 6 H s - 98 2.757756 9 F s 117 -2.757793 10 F s - 136 2.757483 11 F s 155 -2.757473 12 F s - + 12 5.062265 1 C py 31 -5.062309 2 C py + 41 -3.242889 3 H s 44 3.242910 4 H s + 47 -3.242982 5 H s 50 3.242962 6 H s + 98 2.757757 9 F s 117 -2.757795 10 F s + 136 2.757484 11 F s 155 -2.757474 12 F s + Vector 76 Occ=0.000000D+00 E= 4.171589D-01 - MO Center= -2.2D+00, 3.2D-06, 5.1D-05, r^2= 9.8D+00 + MO Center= -2.2D+00, 3.3D-06, 5.1D-05, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 16.401757 7 C s 79 -16.401578 8 C s - 10 -12.286177 1 C s 29 12.286052 2 C s - 6 -3.325060 1 C s 25 3.325030 2 C s - 63 -2.644567 7 C pz 82 -2.644604 8 C pz - 11 -2.204422 1 C px 30 2.204368 2 C px - + 60 16.401760 7 C s 79 -16.401582 8 C s + 10 -12.286186 1 C s 29 12.286062 2 C s + 6 -3.325060 1 C s 25 3.325029 2 C s + 63 -2.644568 7 C pz 82 -2.644605 8 C pz + 11 -2.204423 1 C px 30 2.204369 2 C px + Vector 77 Occ=0.000000D+00 E= 4.381706D-01 - MO Center= 1.3D-01, 3.3D-06, 2.3D-05, r^2= 8.9D+00 + MO Center= 1.3D-01, 3.2D-06, 2.3D-05, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 4.884783 1 C py 31 -4.884798 2 C py - 41 -3.398776 3 H s 44 3.398772 4 H s - 47 -3.398802 5 H s 50 3.398808 6 H s - 98 -1.900433 9 F s 117 1.900419 10 F s - 136 -1.900632 11 F s 155 1.900618 12 F s - + 12 4.884785 1 C py 31 -4.884799 2 C py + 41 -3.398777 3 H s 44 3.398773 4 H s + 47 -3.398803 5 H s 50 3.398809 6 H s + 98 -1.900431 9 F s 117 1.900417 10 F s + 136 -1.900630 11 F s 155 1.900617 12 F s + Vector 78 Occ=0.000000D+00 E= 4.583111D-01 - MO Center= 9.7D-01, -5.7D-06, 2.0D-05, r^2= 3.4D+00 + MO Center= 9.7D-01, -5.3D-06, 2.0D-05, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 22.392355 7 C s 79 -22.392185 8 C s - 63 -5.497664 7 C pz 82 -5.497626 8 C pz - 56 3.959170 7 C s 75 -3.959155 8 C s + 60 22.392346 7 C s 79 -22.392176 8 C s + 63 -5.497662 7 C pz 82 -5.497624 8 C pz + 56 3.959170 7 C s 75 -3.959154 8 C s 10 -3.157327 1 C s 29 3.157245 2 C s 59 -2.475973 7 C pz 78 -2.475996 8 C pz - + Vector 79 Occ=0.000000D+00 E= 4.605675D-01 - MO Center= -2.0D-01, 5.2D-06, 1.1D-04, r^2= 1.2D+01 + MO Center= -2.0D-01, 4.8D-06, 1.1D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 5.829119 1 C py 31 -5.829109 2 C py - 41 -4.371132 3 H s 44 4.371130 4 H s - 47 -4.371112 5 H s 50 4.371111 6 H s - 98 -3.046234 9 F s 117 3.046239 10 F s + 12 5.829121 1 C py 31 -5.829111 2 C py + 41 -4.371133 3 H s 44 4.371131 4 H s + 47 -4.371113 5 H s 50 4.371113 6 H s + 98 -3.046233 9 F s 117 3.046240 10 F s 136 -3.045915 11 F s 155 3.045950 12 F s - + Vector 80 Occ=0.000000D+00 E= 5.137861D-01 - MO Center= 6.6D-01, 1.8D-06, 2.9D-05, r^2= 8.7D+00 + MO Center= 6.6D-01, 1.9D-06, 2.9D-05, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 52.093061 7 C s 79 -52.092968 8 C s - 63 -11.979321 7 C pz 82 -11.979338 8 C pz - 10 -6.415098 1 C s 29 6.415079 2 C s + 60 52.093073 7 C s 79 -52.092979 8 C s + 63 -11.979324 7 C pz 82 -11.979341 8 C pz + 10 -6.415102 1 C s 29 6.415083 2 C s 98 -4.179620 9 F s 117 -4.179621 10 F s - 136 4.179486 11 F s 155 4.179495 12 F s - - Vector 81 Occ=0.000000D+00 E= 5.862321D-01 - MO Center= -3.0D+00, -2.4D-07, -7.5D-06, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.284691 1 C pz 28 -1.284713 2 C pz - 13 -1.058122 1 C pz 32 1.058080 2 C pz - 10 -0.609825 1 C s 29 -0.610107 2 C s - 5 -0.580257 1 C pz 24 0.580286 2 C pz - 6 0.378177 1 C s 25 0.378206 2 C s - - Vector 82 Occ=0.000000D+00 E= 6.263342D-01 - MO Center= 6.3D-01, -2.2D-07, -1.1D-04, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 0.984830 7 C px 76 0.985120 8 C px - 53 -0.693156 7 C px 72 -0.693242 8 C px - 60 0.527589 7 C s 79 0.527143 8 C s - 98 -0.453164 9 F s 117 -0.453173 10 F s - 136 -0.453149 11 F s 155 -0.453141 12 F s - - Vector 83 Occ=0.000000D+00 E= 6.879606D-01 - MO Center= 8.6D-01, -3.2D-07, -7.2D-05, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 59 1.946929 7 C pz 78 -1.947378 8 C pz - 56 1.060225 7 C s 75 1.060098 8 C s - 98 -0.661996 9 F s 117 -0.661993 10 F s - 136 -0.662276 11 F s 155 -0.662277 12 F s - 60 0.583695 7 C s 79 0.585436 8 C s - - Vector 84 Occ=0.000000D+00 E= 7.073313D-01 - MO Center= -1.5D+00, 3.8D-08, 3.3D-05, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 5.847926 7 C s 79 -5.847912 8 C s - 63 -1.376050 7 C pz 82 -1.376216 8 C pz - 57 1.205183 7 C px 76 -1.204990 8 C px - 7 -1.123248 1 C px 26 1.123358 2 C px - 11 0.702337 1 C px 30 -0.702383 2 C px - - Vector 85 Occ=0.000000D+00 E= 7.279669D-01 - MO Center= -2.4D+00, 3.0D-07, 8.3D-07, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.848106 1 C px 26 0.848004 2 C px - 10 0.779105 1 C s 29 0.779573 2 C s - 3 -0.691430 1 C px 22 -0.691362 2 C px - 98 0.679163 9 F s 117 0.679161 10 F s - 136 0.679172 11 F s 155 0.679180 12 F s - - Vector 86 Occ=0.000000D+00 E= 7.469321D-01 - MO Center= -3.0D+00, -3.8D-07, -4.0D-06, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 1.831185 3 H s 44 -1.831187 4 H s - 47 -1.831077 5 H s 50 1.831076 6 H s - 12 -1.519746 1 C py 31 -1.519568 2 C py - 8 1.100430 1 C py 27 1.100582 2 C py - 4 -0.668876 1 C py 23 -0.668892 2 C py - - Vector 87 Occ=0.000000D+00 E= 7.958314D-01 - MO Center= -4.0D-01, 1.2D-07, 1.1D-04, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 11.257949 7 C s 79 -11.257894 8 C s - 10 -2.675368 1 C s 29 2.675292 2 C s - 63 -2.591019 7 C pz 82 -2.590973 8 C pz - 57 -1.757806 7 C px 76 1.757706 8 C px - 59 1.131365 7 C pz 78 1.131327 8 C pz - - Vector 88 Occ=0.000000D+00 E= 8.209632D-01 - MO Center= 9.6D-01, -2.5D-07, -1.5D-05, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -2.514547 9 F s 117 2.514546 10 F s - 136 2.514754 11 F s 155 -2.514751 12 F s - 58 2.479502 7 C py 77 2.479856 8 C py - 100 0.933972 9 F py 119 0.933970 10 F py - 138 0.934036 11 F py 157 0.934032 12 F py - - Vector 89 Occ=0.000000D+00 E= 8.310376D-01 - MO Center= -2.9D+00, -4.4D-08, -1.0D-05, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.841605 1 C s 29 -3.841671 2 C s - 9 -2.192967 1 C pz 28 -2.192958 2 C pz - 41 -1.377545 3 H s 44 -1.377544 4 H s - 47 1.377575 5 H s 50 1.377574 6 H s - 60 -1.065984 7 C s 79 1.065965 8 C s - - Vector 90 Occ=0.000000D+00 E= 8.917944D-01 - MO Center= 7.9D-01, -1.2D-07, -2.3D-05, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 59 6.401721 7 C pz 78 6.401720 8 C pz - 56 -3.072027 7 C s 75 3.071690 8 C s - 10 2.399912 1 C s 29 -2.400056 2 C s - 98 -2.351061 9 F s 117 -2.351077 10 F s - 136 2.351121 11 F s 155 2.351131 12 F s - - Vector 91 Occ=0.000000D+00 E= 9.012184D-01 - MO Center= -3.0D+00, -1.3D-06, -8.1D-05, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 1.427537 3 H s 43 -1.427541 4 H s - 46 -1.427779 5 H s 49 1.427778 6 H s - 8 -0.921058 1 C py 27 -0.921388 2 C py - 39 -0.501535 3 H s 42 0.501537 4 H s - 45 0.501555 5 H s 48 -0.501555 6 H s - - Vector 92 Occ=0.000000D+00 E= 9.685009D-01 - MO Center= -2.1D+00, 9.3D-07, 3.4D-05, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.508676 1 C s 29 2.508271 2 C s - 56 2.425472 7 C s 75 2.425969 8 C s - 6 -2.264059 1 C s 25 -2.264238 2 C s - 2 1.215960 1 C s 21 1.215990 2 C s - 41 -0.903997 3 H s 44 -0.903987 4 H s - - Vector 93 Occ=0.000000D+00 E= 9.758118D-01 - MO Center= -3.0D+00, -9.3D-07, 7.7D-05, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 4.165508 1 C py 27 -4.165404 2 C py - 12 3.786203 1 C py 31 -3.786209 2 C py - 40 -2.735954 3 H s 43 2.735956 4 H s - 46 -2.735845 5 H s 49 2.735843 6 H s - 41 -2.203096 3 H s 44 2.203101 4 H s - - Vector 94 Occ=0.000000D+00 E= 1.035473D+00 - MO Center= -1.8D-01, 5.1D-07, -1.2D-05, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 3.855289 7 C s 75 3.856112 8 C s - 52 -1.211333 7 C s 59 1.211435 7 C pz - 71 -1.211454 8 C s 78 -1.210980 8 C pz - 10 -1.082472 1 C s 29 -1.082880 2 C s - 6 1.044062 1 C s 25 1.044202 2 C s - - Vector 95 Occ=0.000000D+00 E= 1.061721D+00 - MO Center= 9.7D-01, -5.8D-07, 1.9D-05, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 8.076226 7 C py 77 -8.076122 8 C py - 98 -5.033510 9 F s 117 5.033500 10 F s - 136 -5.033430 11 F s 155 5.033419 12 F s - 100 1.697466 9 F py 119 1.697463 10 F py - 138 -1.697440 11 F py 157 -1.697436 12 F py - - Vector 96 Occ=0.000000D+00 E= 1.072556D+00 - MO Center= -2.5D+00, 9.7D-07, -2.3D-04, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.293564 1 C s 29 2.297843 2 C s - 40 -1.646441 3 H s 43 -1.646434 4 H s - 46 -1.646801 5 H s 49 -1.646799 6 H s - 56 1.479936 7 C s 75 1.480152 8 C s - 60 -1.413501 7 C s 79 -1.416164 8 C s - - Vector 97 Occ=0.000000D+00 E= 1.113360D+00 - MO Center= -2.9D+00, -6.2D-07, 2.2D-04, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 21.861609 1 C s 29 -21.861220 2 C s - 60 -14.695423 7 C s 79 14.695178 8 C s - 13 -4.617647 1 C pz 32 -4.617656 2 C pz - 63 3.018473 7 C pz 82 3.018408 8 C pz - 6 2.048888 1 C s 25 -2.048710 2 C s - - Vector 98 Occ=0.000000D+00 E= 1.174350D+00 - MO Center= -2.2D+00, -3.2D-08, 1.8D-05, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 10.633001 1 C s 29 -10.632901 2 C s - 6 -5.197349 1 C s 25 5.197299 2 C s - 56 3.720835 7 C s 75 -3.720670 8 C s - 60 3.398175 7 C s 79 -3.398195 8 C s - 13 -2.690345 1 C pz 32 -2.690353 2 C pz - - Vector 99 Occ=0.000000D+00 E= 1.193789D+00 - MO Center= 4.0D-01, 3.8D-07, 5.7D-05, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 8.156035 7 C s 75 -8.155644 8 C s - 60 -3.141865 7 C s 79 3.141837 8 C s - 6 2.661664 1 C s 25 -2.661612 2 C s - 59 -1.586900 7 C pz 78 -1.587032 8 C pz - 52 -1.564178 7 C s 71 1.564066 8 C s - - Vector 100 Occ=0.000000D+00 E= 1.214424D+00 - MO Center= 1.0D+00, -1.9D-06, -1.9D-05, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 0.834820 7 C dxz 85 -0.834855 8 C dxz - 103 -0.312126 9 F dxy 122 0.312129 10 F dxy - 141 0.312142 11 F dxy 160 -0.312142 12 F dxy - 56 0.218018 7 C s 99 -0.218744 9 F px - 118 -0.218747 10 F px 137 -0.218734 11 F px - - Vector 101 Occ=0.000000D+00 E= 1.250927D+00 - MO Center= 9.9D-01, 1.4D-06, -3.2D-04, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.744969 7 C dxy 84 0.745157 8 C dxy - 95 0.263261 9 F px 104 -0.262745 9 F dxz - 114 -0.263261 10 F px 123 0.262745 10 F dxz - 133 -0.263395 11 F px 142 -0.262835 11 F dxz - 152 0.263397 12 F px 161 0.262836 12 F dxz - - Vector 102 Occ=0.000000D+00 E= 1.263003D+00 - MO Center= -2.9D+00, 1.5D-06, 3.7D-05, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 3.510754 1 C py 31 -3.510747 2 C py - 41 -2.574786 3 H s 44 2.574785 4 H s - 47 -2.574792 5 H s 50 2.574793 6 H s - 8 -1.702064 1 C py 27 1.702072 2 C py - 39 0.710839 3 H s 42 -0.710838 4 H s - - Vector 103 Occ=0.000000D+00 E= 1.330528D+00 - MO Center= 9.1D-01, -8.5D-07, 2.8D-04, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.545513 7 C dxy 84 -0.545279 8 C dxy - 95 0.418491 9 F px 114 -0.418493 10 F px - 133 0.418429 11 F px 152 -0.418428 12 F px - 8 -0.375995 1 C py 27 0.375991 2 C py - 91 -0.333123 9 F px 110 0.333123 10 F px - - Vector 104 Occ=0.000000D+00 E= 1.449628D+00 - MO Center= -3.0D+00, -4.2D-08, -6.8D-06, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.068968 1 C dxz 35 -1.068986 2 C dxz - 3 0.167184 1 C px 22 0.167179 2 C px - 10 -0.098751 1 C s 29 -0.098715 2 C s - 63 -0.099145 7 C pz 82 0.099130 8 C pz - 56 -0.095684 7 C s 75 -0.095670 8 C s - - Vector 105 Occ=0.000000D+00 E= 1.470339D+00 - MO Center= 9.0D-01, -3.1D-06, -8.5D-05, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.920897 1 C s 29 0.921025 2 C s - 96 -0.823392 9 F py 115 0.823391 10 F py - 134 0.823471 11 F py 153 -0.823465 12 F py - 59 -0.714267 7 C pz 78 0.714597 8 C pz - 60 -0.583664 7 C s 79 -0.584446 8 C s - - Vector 106 Occ=0.000000D+00 E= 1.501630D+00 - MO Center= 3.6D-01, -5.5D-06, -2.4D-04, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 0.622143 9 F px 114 -0.622146 10 F px - 133 -0.622257 11 F px 152 0.622252 12 F px - 15 0.460610 1 C dxy 34 0.460635 2 C dxy - 91 -0.370464 9 F px 110 0.370465 10 F px - 129 0.370520 11 F px 148 -0.370517 12 F px - - Vector 107 Occ=0.000000D+00 E= 1.532950D+00 - MO Center= -2.2D+00, -6.2D-07, -1.1D-04, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.043970 1 C dxy 34 1.044014 2 C dxy - 95 -0.265879 9 F px 114 0.265881 10 F px - 133 0.265946 11 F px 152 -0.265944 12 F px - 96 0.215552 9 F py 115 0.215549 10 F py - 134 0.215611 11 F py 153 0.215610 12 F py - - Vector 108 Occ=0.000000D+00 E= 1.558614D+00 - MO Center= 1.0D+00, -1.2D-05, -7.8D-04, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 1.400758 7 C py 77 -1.401002 8 C py - 98 -0.937791 9 F s 117 0.937777 10 F s - 136 -0.938225 11 F s 155 0.938227 12 F s - 97 0.784882 9 F pz 116 -0.784890 10 F pz - 135 -0.785280 11 F pz 154 0.785271 12 F pz - - Vector 109 Occ=0.000000D+00 E= 1.583805D+00 - MO Center= 8.7D-01, -1.3D-05, 7.0D-04, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 97 0.618360 9 F pz 116 -0.618366 10 F pz - 135 0.617895 11 F pz 154 -0.617876 12 F pz - 100 0.565402 9 F py 119 0.565400 10 F py - 138 0.565041 11 F py 157 0.565043 12 F py - 98 -0.561981 9 F s 117 0.561972 10 F s - - Vector 110 Occ=0.000000D+00 E= 1.587885D+00 - MO Center= 1.1D+00, 1.3D-05, -1.8D-03, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 0.759273 9 F px 114 0.759226 10 F px - 133 0.760470 11 F px 152 0.760434 12 F px - 99 -0.554097 9 F px 118 -0.554063 10 F px - 137 -0.555041 11 F px 156 -0.555013 12 F px - 29 -0.531055 2 C s 10 -0.522912 1 C s - - Vector 111 Occ=0.000000D+00 E= 1.590635D+00 - MO Center= 9.5D-01, -8.1D-07, -8.1D-05, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 3.962035 7 C s 79 -3.962347 8 C s - 10 3.379543 1 C s 29 -3.378811 2 C s - 63 -1.744760 7 C pz 82 -1.745525 8 C pz - 6 0.815372 1 C s 25 -0.815398 2 C s - 101 0.741560 9 F pz 120 0.741562 10 F pz - - Vector 112 Occ=0.000000D+00 E= 1.592356D+00 - MO Center= 9.2D-01, -2.6D-05, 3.1D-04, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 0.631552 9 F px 114 -0.631623 10 F px - 133 0.631432 11 F px 152 -0.631459 12 F px - 12 -0.527697 1 C py 31 0.527680 2 C py - 99 -0.472329 9 F px 118 0.472384 10 F px - 137 -0.472276 11 F px 156 0.472291 12 F px - - Vector 113 Occ=0.000000D+00 E= 1.605034D+00 - MO Center= 1.1D+00, 3.4D-05, 1.2D-03, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 5.784104 7 C s 79 -5.783859 8 C s - 10 -3.145797 1 C s 29 3.145288 2 C s - 63 -1.758323 7 C pz 82 -1.758308 8 C pz - 61 1.469912 7 C px 80 -1.469615 8 C px - 13 0.782927 1 C pz 32 0.782978 2 C pz - - Vector 114 Occ=0.000000D+00 E= 1.612420D+00 - MO Center= 9.8D-01, -3.1D-05, 4.8D-04, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 0.754768 7 C pz 82 -0.753505 8 C pz - 97 0.679735 9 F pz 116 0.679749 10 F pz - 135 -0.679368 11 F pz 154 -0.679342 12 F pz - 59 -0.665797 7 C pz 78 0.666025 8 C pz - 101 -0.431300 9 F pz 120 -0.431296 10 F pz - - Vector 115 Occ=0.000000D+00 E= 1.619384D+00 - MO Center= 9.1D-01, 3.5D-05, -3.5D-04, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 1.342824 9 F s 117 -1.342776 10 F s - 136 -1.343366 11 F s 155 1.343315 12 F s - 58 -0.975674 7 C py 77 -0.976349 8 C py - 96 -0.733732 9 F py 115 -0.733717 10 F py - 134 -0.733965 11 F py 153 -0.733957 12 F py - - Vector 116 Occ=0.000000D+00 E= 1.657274D+00 - MO Center= 1.0D+00, 3.3D-06, -1.9D-05, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 0.889776 7 C pz 82 -0.890312 8 C pz - 59 0.698192 7 C pz 78 -0.697659 8 C pz - 101 -0.536500 9 F pz 120 -0.536502 10 F pz - 139 0.536497 11 F pz 158 0.536501 12 F pz - 97 0.523499 9 F pz 116 0.523480 10 F pz - - Vector 117 Occ=0.000000D+00 E= 1.673751D+00 - MO Center= 1.0D+00, -2.2D-05, 3.0D-04, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 2.670199 7 C py 77 -2.670034 8 C py - 98 -2.098085 9 F s 117 2.098130 10 F s - 136 -2.097920 11 F s 155 2.097865 12 F s - 62 1.941903 7 C py 81 -1.941771 8 C py - 96 0.920711 9 F py 115 0.920732 10 F py - - Vector 118 Occ=0.000000D+00 E= 1.687456D+00 - MO Center= 1.1D+00, 1.8D-05, 1.2D-04, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 16.411227 7 C s 79 -16.411362 8 C s - 63 -3.772658 7 C pz 82 -3.772510 8 C pz - 59 2.448090 7 C pz 78 2.448332 8 C pz - 98 -2.293476 9 F s 117 -2.293452 10 F s - 136 2.293626 11 F s 155 2.293658 12 F s - - Vector 119 Occ=0.000000D+00 E= 1.705711D+00 - MO Center= 8.7D-01, 2.9D-06, -1.2D-04, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 9.890364 7 C s 79 -9.890407 8 C s - 10 -4.435888 1 C s 29 4.435865 2 C s - 63 -2.189423 7 C pz 82 -2.189400 8 C pz - 59 1.019226 7 C pz 78 1.019312 8 C pz - 98 -0.973713 9 F s 117 -0.973681 10 F s - - Vector 120 Occ=0.000000D+00 E= 1.767181D+00 - MO Center= 9.6D-01, -4.0D-06, -5.6D-04, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 1.251329 7 C py 81 -1.251199 8 C py - 94 0.843851 9 F s 113 -0.843854 10 F s - 132 0.843159 11 F s 151 -0.843157 12 F s - 98 -0.661810 9 F s 117 0.661835 10 F s - 136 -0.660268 11 F s 155 0.660280 12 F s - - Vector 121 Occ=0.000000D+00 E= 1.780258D+00 - MO Center= 9.9D-01, -1.9D-04, 6.8D-04, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 1.489160 9 F s 117 -1.487935 10 F s - 136 -1.488395 11 F s 155 1.489657 12 F s - 58 -1.010733 7 C py 77 -1.010520 8 C py - 94 -0.719925 9 F s 113 0.719696 10 F s - 132 0.720577 11 F s 151 -0.720809 12 F s - - Vector 122 Occ=0.000000D+00 E= 1.780628D+00 - MO Center= 9.4D-01, 1.8D-04, -3.6D-05, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 2.221982 7 C s 75 2.222506 8 C s - 98 -1.459027 9 F s 117 -1.460307 10 F s - 136 -1.460452 11 F s 155 -1.459191 12 F s - 60 1.038072 7 C s 79 1.038013 8 C s - 59 1.014776 7 C pz 78 -1.014690 8 C pz - - Vector 123 Occ=0.000000D+00 E= 1.798198D+00 - MO Center= 9.9D-01, 5.3D-06, -2.3D-03, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 0.632970 9 F dxy 122 0.632973 10 F dxy - 141 -0.634052 11 F dxy 160 -0.634060 12 F dxy - 104 -0.593279 9 F dxz 123 0.593299 10 F dxz - 142 0.594221 11 F dxz 161 -0.594247 12 F dxz - 15 0.047359 1 C dxy 34 -0.047324 2 C dxy - - Vector 124 Occ=0.000000D+00 E= 1.806119D+00 - MO Center= 1.0D+00, -6.9D-05, -2.3D-05, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 1.701287 7 C s 75 1.701826 8 C s - 98 -1.101479 9 F s 117 -1.101482 10 F s - 136 -1.101835 11 F s 155 -1.101846 12 F s - 60 0.841381 7 C s 79 0.843277 8 C s - 59 0.828979 7 C pz 78 -0.829102 8 C pz - - Vector 125 Occ=0.000000D+00 E= 1.809854D+00 - MO Center= 1.0D+00, 7.1D-05, 2.3D-03, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 0.653985 9 F dxy 122 0.653962 10 F dxy - 141 0.652917 11 F dxy 160 0.652933 12 F dxy - 104 -0.571947 9 F dxz 123 0.571878 10 F dxz - 142 -0.570898 11 F dxz 161 0.570963 12 F dxz - 99 -0.102988 9 F px 118 0.103011 10 F px - - Vector 126 Occ=0.000000D+00 E= 1.821824D+00 - MO Center= -2.9D+00, -3.6D-07, 3.6D-05, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.268169 1 C dxy 34 -1.268118 2 C dxy - 62 -0.363166 7 C py 81 0.363165 8 C py - 94 -0.114022 9 F s 113 0.114025 10 F s - 132 -0.114063 11 F s 151 0.114059 12 F s - 100 0.104015 9 F py 119 0.104013 10 F py - - Vector 127 Occ=0.000000D+00 E= 1.833413D+00 - MO Center= 9.7D-01, 3.7D-06, 2.3D-04, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 9.172248 7 C s 79 -9.171839 8 C s - 56 2.006682 7 C s 75 -2.005803 8 C s - 10 -1.944030 1 C s 29 1.943906 2 C s - 98 -1.684857 9 F s 117 -1.684867 10 F s - 136 1.684291 11 F s 155 1.684306 12 F s - - Vector 128 Occ=0.000000D+00 E= 1.889633D+00 - MO Center= -3.0D+00, -6.9D-09, -1.9D-05, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.772892 1 C s 25 0.772945 2 C s - 14 -0.687129 1 C dxx 33 -0.687148 2 C dxx - 10 -0.599820 1 C s 29 -0.599972 2 C s - 17 0.531213 1 C dyy 36 0.531228 2 C dyy - 39 -0.403513 3 H s 42 -0.403513 4 H s - - Vector 129 Occ=0.000000D+00 E= 1.905770D+00 - MO Center= 1.0D+00, -2.2D-07, -5.9D-05, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 1.262469 9 F s 113 -1.262470 10 F s - 132 -1.262448 11 F s 151 1.262445 12 F s - 68 -0.910550 7 C dyz 87 0.910628 8 C dyz - 58 -0.654300 7 C py 77 -0.654556 8 C py - 90 -0.389480 9 F s 109 0.389481 10 F s - - Vector 130 Occ=0.000000D+00 E= 1.947268D+00 - MO Center= 9.9D-01, -2.5D-06, -4.3D-03, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.962895 9 F s 117 -0.962880 10 F s - 136 0.966090 11 F s 155 -0.966113 12 F s - 58 -0.788318 7 C py 77 0.789204 8 C py - 106 0.612565 9 F dyz 125 0.612568 10 F dyz - 144 0.614618 11 F dyz 163 0.614614 12 F dyz - - Vector 131 Occ=0.000000D+00 E= 1.950533D+00 - MO Center= 9.8D-01, 1.0D-06, 5.6D-05, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 1.098694 7 C s 79 -1.098677 8 C s - 57 -0.767029 7 C px 76 0.767029 8 C px - 104 -0.696406 9 F dxz 123 -0.696405 10 F dxz - 142 -0.696351 11 F dxz 161 -0.696351 12 F dxz - 66 0.520461 7 C dxz 85 0.520406 8 C dxz - - Vector 132 Occ=0.000000D+00 E= 1.953891D+00 - MO Center= 1.0D+00, 7.5D-08, 4.3D-03, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 1.144858 9 F s 113 -1.144860 10 F s - 132 -1.143420 11 F s 151 1.143420 12 F s - 98 -1.012967 9 F s 117 1.012975 10 F s - 136 1.009920 11 F s 155 -1.009927 12 F s - 106 -0.646055 9 F dyz 125 -0.646053 10 F dyz - - Vector 133 Occ=0.000000D+00 E= 1.985203D+00 - MO Center= 9.4D-01, 1.5D-06, -1.5D-04, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 10.578986 7 C s 79 -10.579172 8 C s - 59 4.213583 7 C pz 78 4.213308 8 C pz - 56 -3.344209 7 C s 75 3.344224 8 C s - 63 -2.265624 7 C pz 82 -2.265641 8 C pz - 98 -1.979255 9 F s 117 -1.979256 10 F s - - Vector 134 Occ=0.000000D+00 E= 2.019930D+00 - MO Center= 9.2D-01, 1.2D-06, 1.4D-04, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 1.352900 9 F s 113 1.352899 10 F s - 132 1.352832 11 F s 151 1.352836 12 F s - 98 -0.776883 9 F s 117 -0.776878 10 F s - 136 -0.776443 11 F s 155 -0.776443 12 F s - 59 -0.761279 7 C pz 78 0.762701 8 C pz - - Vector 135 Occ=0.000000D+00 E= 2.041102D+00 - MO Center= -3.0D+00, 1.2D-07, -9.6D-06, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.178204 1 C dyz 37 -1.178230 2 C dyz - 39 -0.574306 3 H s 42 0.574306 4 H s - 45 0.574313 5 H s 48 -0.574313 6 H s - 41 0.557171 3 H s 44 -0.557171 4 H s - 47 -0.557178 5 H s 50 0.557179 6 H s - - Vector 136 Occ=0.000000D+00 E= 2.123352D+00 - MO Center= -2.9D+00, 4.3D-08, -1.3D-05, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.617358 1 C dzz 38 -0.617373 2 C dzz - 9 0.564426 1 C pz 28 -0.564436 2 C pz - 17 0.539552 1 C dyy 36 0.539563 2 C dyy - 2 0.444725 1 C s 21 0.444712 2 C s - 5 -0.315241 1 C pz 24 0.315225 2 C pz - - Vector 137 Occ=0.000000D+00 E= 2.157775D+00 - MO Center= 9.4D-01, -1.0D-06, -3.8D-04, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 23.018527 7 C s 79 -23.019161 8 C s - 63 -5.015816 7 C pz 82 -5.016018 8 C pz - 10 -4.159008 1 C s 29 4.159209 2 C s - 59 -2.337920 7 C pz 78 -2.337971 8 C pz - 94 2.339422 9 F s 113 2.339412 10 F s - - Vector 138 Occ=0.000000D+00 E= 2.182642D+00 - MO Center= 1.0D+00, -1.5D-05, -1.1D-05, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 1.189153 9 F s 113 -1.189221 10 F s - 132 -1.189333 11 F s 151 1.189319 12 F s - 58 -0.751205 7 C py 77 -0.751425 8 C py - 90 -0.548599 9 F s 109 0.548625 10 F s - 128 0.548663 11 F s 147 -0.548656 12 F s - - Vector 139 Occ=0.000000D+00 E= 2.196309D+00 - MO Center= 7.8D-01, 1.6D-05, 4.2D-04, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 1.901962 9 F s 113 1.901931 10 F s - 132 1.901024 11 F s 151 1.901050 12 F s - 60 1.699066 7 C s 79 1.690251 8 C s - 98 -1.526842 9 F s 117 -1.526837 10 F s - 136 -1.526232 11 F s 155 -1.526238 12 F s - - Vector 140 Occ=0.000000D+00 E= 2.255613D+00 - MO Center= 9.9D-01, -1.5D-06, -1.6D-05, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 0.794620 9 F dxy 122 -0.794621 10 F dxy - 141 -0.794637 11 F dxy 160 0.794636 12 F dxy - 66 0.766856 7 C dxz 85 -0.766946 8 C dxz - 104 0.332056 9 F dxz 123 0.332057 10 F dxz - 142 -0.332043 11 F dxz 161 -0.332041 12 F dxz - - Vector 141 Occ=0.000000D+00 E= 2.290688D+00 - MO Center= 1.0D+00, 1.8D-06, 5.8D-05, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 3.509930 7 C py 77 -3.509851 8 C py - 94 -2.129103 9 F s 113 2.129101 10 F s - 132 -2.128945 11 F s 151 2.128954 12 F s - 62 -0.636639 7 C py 81 0.636620 8 C py - 90 0.633694 9 F s 109 -0.633694 10 F s - - Vector 142 Occ=0.000000D+00 E= 2.313738D+00 - MO Center= -3.0D+00, 1.2D-07, 1.9D-05, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.915282 1 C s 29 -4.915268 2 C s - 60 -1.414650 7 C s 79 1.414644 8 C s - 6 -1.399693 1 C s 25 1.399677 2 C s - 13 -0.910598 1 C pz 32 -0.910603 2 C pz - 14 0.706124 1 C dxx 33 -0.706108 2 C dxx - - Vector 143 Occ=0.000000D+00 E= 2.360121D+00 - MO Center= 1.0D+00, 1.7D-06, -7.2D-05, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 1.070341 7 C dxy 84 1.070441 8 C dxy - 103 0.587153 9 F dxy 104 0.588149 9 F dxz - 122 0.587150 10 F dxy 123 -0.588148 10 F dxz - 141 0.587191 11 F dxy 142 0.588188 11 F dxz - 160 0.587192 12 F dxy 161 -0.588189 12 F dxz - - Vector 144 Occ=0.000000D+00 E= 2.386280D+00 - MO Center= -2.5D+00, 1.2D-08, 1.2D-05, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 2.135083 7 C s 75 -2.135043 8 C s - 16 -1.470130 1 C dxz 35 -1.470118 2 C dxz - 59 -1.203389 7 C pz 78 -1.203395 8 C pz - 60 -0.919061 7 C s 79 0.919054 8 C s - 10 0.776995 1 C s 29 -0.776992 2 C s - - Vector 145 Occ=0.000000D+00 E= 2.418532D+00 - MO Center= 4.6D-01, 1.2D-07, 2.8D-05, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 5.979144 7 C s 75 -5.979052 8 C s - 59 -3.930000 7 C pz 78 -3.930016 8 C pz - 60 2.886590 7 C s 79 -2.886605 8 C s - 63 -0.859489 7 C pz 82 -0.859500 8 C pz - 10 -0.815306 1 C s 29 0.815311 2 C s - - Vector 146 Occ=0.000000D+00 E= 2.654044D+00 - MO Center= 1.0D+00, -4.6D-05, 7.3D-05, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 1.316813 7 C dxy 84 -1.316729 8 C dxy - 103 0.562148 9 F dxy 122 0.562253 10 F dxy - 141 -0.562209 11 F dxy 160 -0.562105 12 F dxy - 104 0.533004 9 F dxz 123 -0.533020 10 F dxz - 142 -0.532978 11 F dxz 161 0.532963 12 F dxz - - Vector 147 Occ=0.000000D+00 E= 2.654898D+00 - MO Center= 9.9D-01, 4.6D-05, 4.7D-05, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 1.480793 7 C dxz 85 1.480747 8 C dxz - 60 -0.937109 7 C s 79 0.937113 8 C s - 10 0.744506 1 C s 29 -0.744501 2 C s - 103 0.651450 9 F dxy 122 -0.651360 10 F dxy - 141 0.651322 11 F dxy 160 -0.651413 12 F dxy - - Vector 148 Occ=0.000000D+00 E= 2.712437D+00 - MO Center= -3.0D+00, 3.8D-08, 1.2D-05, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.683040 1 C dyz 37 1.683022 2 C dyz - 12 -1.160604 1 C py 31 1.160598 2 C py - 41 0.823942 3 H s 44 -0.823943 4 H s - 47 0.823936 5 H s 50 -0.823936 6 H s - 39 -0.495002 3 H s 42 0.495002 4 H s - - Vector 149 Occ=0.000000D+00 E= 2.744277D+00 - MO Center= -3.0D+00, 2.6D-08, 9.7D-06, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.688916 1 C s 25 -2.688913 2 C s - 60 -2.602884 7 C s 79 2.602884 8 C s - 9 -1.574428 1 C pz 28 -1.574422 2 C pz - 19 1.155426 1 C dzz 38 -1.155415 2 C dzz - 5 -0.787625 1 C pz 24 -0.787629 2 C pz - - Vector 150 Occ=0.000000D+00 E= 2.771944D+00 - MO Center= 1.0D+00, 3.1D-07, -3.9D-05, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 1.614207 7 C s 75 1.614169 8 C s - 59 0.870492 7 C pz 78 -0.870568 8 C pz - 67 -0.619242 7 C dyy 86 -0.619279 8 C dyy - 94 -0.557138 9 F s 113 -0.557143 10 F s - 132 -0.557147 11 F s 151 -0.557153 12 F s - - Vector 151 Occ=0.000000D+00 E= 2.855472D+00 - MO Center= 1.0D+00, -1.4D-07, -8.6D-06, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 4.022237 7 C py 77 -4.022307 8 C py - 94 -1.633500 9 F s 113 1.633503 10 F s - 132 -1.633526 11 F s 151 1.633529 12 F s - 98 -1.511976 9 F s 117 1.511978 10 F s - 136 -1.512042 11 F s 155 1.512041 12 F s - - Vector 152 Occ=0.000000D+00 E= 3.098305D+00 - MO Center= 9.9D-01, -6.7D-06, -1.6D-04, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 2.142258 7 C s 75 2.142831 8 C s - 94 -1.672583 9 F s 113 -1.672586 10 F s - 132 -1.672816 11 F s 151 -1.672795 12 F s - 59 1.045494 7 C pz 78 -1.045651 8 C pz - 96 0.917149 9 F py 115 -0.917152 10 F py - - Vector 153 Occ=0.000000D+00 E= 3.129736D+00 - MO Center= 1.0D+00, 6.8D-06, -2.9D-05, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 1.394014 7 C py 77 1.394107 8 C py - 68 1.256969 7 C dyz 87 -1.257149 8 C dyz - 94 -1.194291 9 F s 113 1.194275 10 F s - 132 1.194312 11 F s 151 -1.194330 12 F s - 54 0.934321 7 C py 73 0.934340 8 C py - - Vector 154 Occ=0.000000D+00 E= 3.235134D+00 - MO Center= 1.0D+00, 1.1D-07, 4.5D-05, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 1.943437 7 C s 75 -1.943439 8 C s - 59 -1.874344 7 C pz 78 -1.874337 8 C pz - 69 -0.963282 7 C dzz 88 0.963254 8 C dzz - 67 0.904121 7 C dyy 86 -0.904080 8 C dyy - 106 -0.580882 9 F dyz 125 0.580884 10 F dyz - - Vector 155 Occ=0.000000D+00 E= 3.266477D+00 - MO Center= 1.0D+00, -3.1D-07, 1.6D-04, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 3.141982 7 C s 75 -3.141675 8 C s - 60 -2.586503 7 C s 79 2.586448 8 C s - 59 1.637520 7 C pz 78 1.637362 8 C pz - 94 -1.583076 9 F s 113 -1.583075 10 F s - 132 1.582833 11 F s 151 1.582830 12 F s - - Vector 156 Occ=0.000000D+00 E= 3.423695D+00 - MO Center= 1.0D+00, 7.0D-07, 6.1D-05, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 3.317062 7 C py 77 -3.316972 8 C py - 68 2.121018 7 C dyz 87 2.120925 8 C dyz - 98 -1.615817 9 F s 117 1.615816 10 F s - 136 -1.615758 11 F s 155 1.615760 12 F s - 94 -1.253559 9 F s 113 1.253560 10 F s - - Vector 157 Occ=0.000000D+00 E= 4.178114D+00 - MO Center= -2.9D+00, -4.0D-09, -1.1D-04, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 2.108648 1 C s 21 2.108948 2 C s - 17 -1.321760 1 C dyy 36 -1.321958 2 C dyy - 14 -1.300474 1 C dxx 33 -1.300670 2 C dxx - 19 -1.245452 1 C dzz 38 -1.245718 2 C dzz - 6 1.204730 1 C s 25 1.205078 2 C s - - Vector 158 Occ=0.000000D+00 E= 4.274504D+00 - MO Center= -3.0D+00, -1.5D-09, 1.1D-04, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 2.841480 7 C s 79 -2.841483 8 C s - 6 -2.241209 1 C s 25 2.241031 2 C s - 2 -1.959988 1 C s 21 1.959667 2 C s - 19 1.712833 1 C dzz 38 -1.712645 2 C dzz - 17 1.285819 1 C dyy 36 -1.285619 2 C dyy - - Vector 159 Occ=0.000000D+00 E= 4.312515D+00 - MO Center= 9.4D-01, -2.5D-09, -3.7D-05, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 1.846112 7 C s 71 1.846190 8 C s - 67 -1.570556 7 C dyy 86 -1.570660 8 C dyy - 69 -1.370056 7 C dzz 88 -1.370177 8 C dzz - 56 1.331148 7 C s 75 1.331263 8 C s - 64 -1.269741 7 C dxx 83 -1.269793 8 C dxx - - Vector 160 Occ=0.000000D+00 E= 4.731616D+00 - MO Center= 9.8D-01, -3.8D-09, 3.8D-05, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 7.829241 7 C s 79 -7.829230 8 C s - 56 -2.057051 7 C s 75 2.056982 8 C s - 69 1.901490 7 C dzz 88 -1.901406 8 C dzz - 10 -1.714960 1 C s 29 1.714948 2 C s - 67 1.671976 7 C dyy 86 -1.671879 8 C dyy - - Vector 161 Occ=0.000000D+00 E= 5.471110D+00 - MO Center= 1.0D+00, -2.4D-06, -1.3D-05, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 6.825445 9 F s 113 -6.825463 10 F s - 132 -6.825585 11 F s 151 6.825566 12 F s - 102 -1.939257 9 F dxx 121 1.939261 10 F dxx - 140 1.939286 11 F dxx 159 -1.939282 12 F dxx - 90 -1.866249 9 F s 109 1.866254 10 F s - - Vector 162 Occ=0.000000D+00 E= 5.662939D+00 - MO Center= 8.3D-01, 2.4D-06, -4.9D-05, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 7.683767 9 F s 113 7.683749 10 F s - 132 7.684067 11 F s 151 7.684080 12 F s - 98 -2.773469 9 F s 117 -2.773465 10 F s - 136 -2.773585 11 F s 155 -2.773588 12 F s - 60 2.754916 7 C s 79 2.756196 8 C s - - Vector 163 Occ=0.000000D+00 E= 6.042499D+00 - MO Center= 9.5D-01, -4.3D-07, 5.2D-05, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 31.217589 7 C s 79 -31.217483 8 C s - 94 7.798360 9 F s 113 7.798366 10 F s - 132 -7.798059 11 F s 151 -7.798055 12 F s - 63 -6.747226 7 C pz 82 -6.747206 8 C pz - 10 -5.058821 1 C s 29 5.058790 2 C s - - Vector 164 Occ=0.000000D+00 E= 6.793959D+00 - MO Center= 1.0D+00, 4.9D-07, 1.5D-05, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 9.740394 9 F s 113 -9.740391 10 F s - 132 9.740313 11 F s 151 -9.740318 12 F s - 58 -6.157235 7 C py 77 6.157227 8 C py - 90 -2.559480 9 F s 109 2.559480 10 F s - 128 -2.559459 11 F s 147 2.559460 12 F s - - + 136 4.179486 11 F s 155 4.179496 12 F s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-2.477979D+01 - MO Center= 1.0D+00, 2.7D-01, -1.4D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 146 0.782963 12 F s 127 0.607567 11 F s - 89 -0.044585 9 F s 108 -0.034078 10 F s - - Vector 2 Occ=1.000000D+00 E=-2.477979D+01 - MO Center= 1.0D+00, -2.7D-01, -1.4D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 0.781302 11 F s 146 -0.606347 12 F s - 108 -0.068499 10 F s 89 0.051483 9 F s - - Vector 3 Occ=1.000000D+00 E=-2.477975D+01 - MO Center= 1.0D+00, -7.4D-01, 1.4D+00, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.903924 10 F s 89 0.405093 9 F s - 127 0.063039 11 F s - - Vector 4 Occ=1.000000D+00 E=-2.477975D+01 - MO Center= 1.0D+00, 7.4D-01, 1.4D+00, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.903676 9 F s 108 -0.403036 10 F s - 146 0.067071 12 F s 127 -0.042715 11 F s - - Vector 5 Occ=1.000000D+00 E=-1.038818D+01 - MO Center= 1.0D+00, 2.0D-10, -3.6D-02, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 0.721221 8 C s 51 0.682579 7 C s - 71 0.035550 8 C s 52 0.033610 7 C s - - Vector 6 Occ=1.000000D+00 E=-1.038724D+01 - MO Center= 1.0D+00, -5.3D-10, 3.6D-02, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.721533 7 C s 70 -0.682908 8 C s - 52 0.036231 7 C s 71 -0.034328 8 C s - - Vector 7 Occ=1.000000D+00 E=-1.019843D+01 - MO Center= -3.0D+00, -6.5D-10, -1.9D-02, r^2= 4.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.711744 2 C s 1 0.691856 1 C s - 21 0.035370 2 C s 2 0.034367 1 C s - + Vector 8 Occ=1.000000D+00 E=-1.019750D+01 MO Center= -3.0D+00, -6.9D-10, 1.9D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.712028 1 C s 20 -0.692149 2 C s - 2 0.035921 1 C s 21 -0.034933 2 C s - + 1 0.712027 1 C s 20 -0.692149 2 C s + Vector 9 Occ=1.000000D+00 E=-1.327828D+00 MO Center= 1.0D+00, -1.0D-05, -2.6D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -6092,8 +3356,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 128 0.236623 11 F s 147 0.236628 12 F s 94 0.211865 9 F s 113 0.211876 10 F s 132 0.212312 11 F s 151 0.212317 12 F s - 52 0.132058 7 C s 71 0.132276 8 C s - + Vector 10 Occ=1.000000D+00 E=-1.313836D+00 MO Center= 1.0D+00, -1.2D-05, 2.6D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -6103,7 +3366,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 60 0.231379 7 C s 79 -0.231354 8 C s 94 0.219662 9 F s 113 0.219675 10 F s 132 -0.219235 11 F s 151 -0.219242 12 F s - + Vector 11 Occ=1.000000D+00 E=-1.271450D+00 MO Center= 1.0D+00, 1.0D-05, -3.4D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -6112,18 +3375,16 @@ File balance: exchanges= 4 moved= 47 time= 0.0 128 -0.259463 11 F s 147 0.259453 12 F s 94 0.224928 9 F s 113 -0.224915 10 F s 132 -0.225616 11 F s 151 0.225608 12 F s - 54 0.113336 7 C py 73 0.113610 8 C py - + Vector 12 Occ=1.000000D+00 E=-1.260931D+00 MO Center= 1.0D+00, 1.1D-05, 3.4D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.262946 9 F s 113 -0.262937 10 F s + 94 0.262946 9 F s 113 -0.262936 10 F s 132 0.262351 11 F s 151 -0.262347 12 F s 90 0.258539 9 F s 109 -0.258529 10 F s 128 0.257857 11 F s 147 -0.257852 12 F s - 89 -0.116158 9 F s 108 0.116153 10 F s - + Vector 13 Occ=1.000000D+00 E=-8.237073D-01 MO Center= 1.0D+00, -9.8D-07, -7.6D-05, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -6131,9 +3392,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 52 0.294962 7 C s 71 0.294992 8 C s 55 -0.208674 7 C pz 56 0.209657 7 C s 74 0.208667 8 C pz 75 0.209688 8 C s - 51 -0.141495 7 C s 70 -0.141506 8 C s - 94 -0.122116 9 F s 113 -0.122117 10 F s - + Vector 14 Occ=1.000000D+00 E=-7.713724D-01 MO Center= -3.0D+00, -6.9D-07, -3.5D-05, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -6141,19 +3400,17 @@ File balance: exchanges= 4 moved= 47 time= 0.0 2 0.310959 1 C s 21 0.310976 2 C s 6 0.236804 1 C s 25 0.236820 2 C s 1 -0.160853 1 C s 20 -0.160859 2 C s - 5 -0.103700 1 C pz 24 0.103694 2 C pz - 39 0.083790 3 H s 42 0.083790 4 H s - + Vector 15 Occ=1.000000D+00 E=-6.798886D-01 - MO Center= 1.0D+00, -5.8D-06, -5.1D-04, r^2= 3.5D+00 + MO Center= 1.0D+00, -5.8D-06, -5.0D-04, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.263002 7 C s 79 -0.263009 8 C s + 60 0.263003 7 C s 79 -0.263009 8 C s 92 0.233573 9 F py 111 -0.233575 10 F py 130 0.233697 11 F py 149 -0.233695 12 F py 52 -0.195410 7 C s 71 0.195401 8 C s 56 -0.171914 7 C s 75 0.171901 8 C s - + Vector 16 Occ=1.000000D+00 E=-6.359637D-01 MO Center= 1.0D+00, -2.6D-05, 5.2D-04, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -6161,9 +3418,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 55 0.288038 7 C pz 74 -0.287976 8 C pz 92 -0.257601 9 F py 111 0.257610 10 F py 130 0.257502 11 F py 149 -0.257495 12 F py - 96 -0.137750 9 F py 115 0.137755 10 F py - 134 0.137694 11 F py 153 -0.137690 12 F py - + Vector 17 Occ=1.000000D+00 E=-6.286844D-01 MO Center= 1.0D+00, 2.4D-05, -7.8D-04, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -6173,7 +3428,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 131 -0.212402 11 F pz 150 0.212403 12 F pz 92 -0.169406 9 F py 111 -0.169395 10 F py 130 -0.169518 11 F py 149 -0.169530 12 F py - + Vector 18 Occ=1.000000D+00 E=-5.904370D-01 MO Center= -3.0D+00, -1.1D-06, -1.1D-05, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -6181,9 +3436,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 6 0.250267 1 C s 25 -0.250258 2 C s 2 0.247557 1 C s 21 -0.247545 2 C s 5 0.172847 1 C pz 24 0.172875 2 C pz - 39 0.146637 3 H s 42 0.146638 4 H s - 45 -0.146640 5 H s 48 -0.146639 6 H s - + Vector 19 Occ=1.000000D+00 E=-5.855055D-01 MO Center= 1.0D+00, 4.5D-06, 7.6D-04, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -6193,7 +3446,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 130 0.216466 11 F py 149 0.216469 12 F py 93 -0.210666 9 F pz 112 0.210668 10 F pz 131 0.210537 11 F pz 150 -0.210537 12 F pz - + Vector 20 Occ=1.000000D+00 E=-5.726760D-01 MO Center= 1.0D+00, -5.3D-06, -6.7D-04, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -6203,7 +3456,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 53 0.245851 7 C px 72 0.245945 8 C px 95 0.156945 9 F px 114 0.156948 10 F px 133 0.157051 11 F px 152 0.157051 12 F px - + Vector 21 Occ=1.000000D+00 E=-5.297889D-01 MO Center= 1.0D+00, -1.2D-05, 6.6D-04, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -6213,7 +3466,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 95 0.189485 9 F px 114 0.189491 10 F px 133 -0.189402 11 F px 152 -0.189404 12 F px 53 0.153142 7 C px 72 -0.152996 8 C px - + Vector 22 Occ=1.000000D+00 E=-5.033956D-01 MO Center= 1.0D+00, -1.1D-05, -6.8D-04, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -6223,7 +3476,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 60 -0.255689 7 C s 79 0.255676 8 C s 97 0.188154 9 F pz 116 0.188158 10 F pz 135 0.188266 11 F pz 154 0.188267 12 F pz - + Vector 23 Occ=1.000000D+00 E=-4.813879D-01 MO Center= 6.3D-01, 3.7D-06, -4.9D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -6232,18 +3485,13 @@ File balance: exchanges= 4 moved= 47 time= 0.0 129 -0.322415 11 F px 148 0.322409 12 F px 95 0.202642 9 F px 114 -0.202637 10 F px 133 -0.203454 11 F px 152 0.203450 12 F px - 4 -0.100438 1 C py 23 -0.100451 2 C py - + Vector 24 Occ=1.000000D+00 E=-4.787515D-01 - MO Center= -2.6D+00, 2.3D-07, -9.1D-04, r^2= 3.4D+00 + MO Center= -2.6D+00, 2.2D-07, -9.1D-04, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.318129 1 C py 23 0.318157 2 C py - 39 0.148989 3 H s 42 -0.148989 4 H s - 45 -0.149003 5 H s 48 0.149003 6 H s - 8 0.118146 1 C py 27 0.118151 2 C py - 129 -0.103496 11 F px 148 0.103494 12 F px - + Vector 25 Occ=1.000000D+00 E=-4.750339D-01 MO Center= 1.0D+00, 1.2D-05, 5.7D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -6252,9 +3500,8 @@ File balance: exchanges= 4 moved= 47 time= 0.0 129 0.341003 11 F px 148 -0.341004 12 F px 95 0.217487 9 F px 114 -0.217483 10 F px 133 0.216591 11 F px 152 -0.216591 12 F px - 99 0.039078 9 F px 118 -0.039078 10 F px - - Vector 26 Occ=1.000000D+00 E=-4.715585D-01 + + Vector 26 Occ=1.000000D+00 E=-4.715586D-01 MO Center= 1.0D+00, -6.6D-05, -1.6D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -6263,7 +3510,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 93 -0.201932 9 F pz 112 0.201955 10 F pz 131 -0.202283 11 F pz 150 0.202245 12 F pz 96 0.171697 9 F py 115 0.171697 10 F py - + Vector 27 Occ=1.000000D+00 E=-4.670377D-01 MO Center= 1.0D+00, 6.9D-05, 7.3D-04, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -6273,7 +3520,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 97 0.198010 9 F pz 116 0.198003 10 F pz 135 -0.197888 11 F pz 154 -0.197906 12 F pz 55 -0.191844 7 C pz 74 0.191869 8 C pz - + Vector 28 Occ=1.000000D+00 E=-4.517897D-01 MO Center= 1.0D+00, 1.2D-05, 1.7D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -6283,17 +3530,13 @@ File balance: exchanges= 4 moved= 47 time= 0.0 92 0.249142 9 F py 111 0.249139 10 F py 130 -0.248802 11 F py 149 -0.248801 12 F py 97 -0.160650 9 F pz 116 0.160640 10 F pz - + Vector 29 Occ=1.000000D+00 E=-4.314065D-01 MO Center= -3.0D+00, 8.0D-07, 4.3D-05, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.416412 1 C pz 24 -0.416410 2 C pz - 9 0.136690 1 C pz 28 -0.136694 2 C pz - 39 0.126357 3 H s 42 0.126357 4 H s - 45 0.126349 5 H s 48 0.126350 6 H s - 40 0.097553 3 H s 43 0.097553 4 H s - + Vector 30 Occ=1.000000D+00 E=-3.655114D-01 MO Center= -3.0D+00, 9.7D-07, 8.0D-05, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -6303,17 +3546,14 @@ File balance: exchanges= 4 moved= 47 time= 0.0 45 0.197783 5 H s 48 -0.197783 6 H s 40 0.173414 3 H s 43 -0.173414 4 H s 46 0.173408 5 H s 49 -0.173408 6 H s - + Vector 31 Occ=1.000000D+00 E=-2.855279D-01 MO Center= -2.5D+00, 1.3D-07, -2.5D-05, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.375726 1 C px 22 0.375742 2 C px 7 0.234197 1 C px 26 0.234209 2 C px - 53 -0.125860 7 C px 72 -0.125875 8 C px - 57 -0.084107 7 C px 76 -0.084116 8 C px - 91 0.084460 9 F px 110 0.084460 10 F px - + Vector 32 Occ=1.000000D+00 E=-2.724328D-01 MO Center= 5.3D-01, 9.4D-07, -3.9D-05, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -6323,18 +3563,18 @@ File balance: exchanges= 4 moved= 47 time= 0.0 91 -0.211409 9 F px 110 -0.211409 10 F px 129 -0.211414 11 F px 148 -0.211415 12 F px 95 -0.150723 9 F px 114 -0.150723 10 F px - + Vector 33 Occ=0.000000D+00 E=-1.365856D-02 MO Center= -2.7D+00, 1.1D-07, -1.2D-04, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.081088 7 C s 79 -1.080836 8 C s + 60 1.081088 7 C s 79 -1.080837 8 C s 11 -0.766609 1 C px 30 0.766597 2 C px - 10 -0.694122 1 C s 29 0.693813 2 C s + 10 -0.694122 1 C s 29 0.693814 2 C s 7 -0.430948 1 C px 26 0.430933 2 C px 63 -0.365233 7 C pz 82 -0.365332 8 C pz - - Vector 34 Occ=0.000000D+00 E=-9.486858D-03 + + Vector 34 Occ=0.000000D+00 E=-9.486857D-03 MO Center= -8.8D-01, -8.4D-06, -2.7D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -6343,27 +3583,27 @@ File balance: exchanges= 4 moved= 47 time= 0.0 47 -0.656498 5 H s 50 -0.656486 6 H s 60 -0.646381 7 C s 79 -0.646433 8 C s 98 0.272180 9 F s 117 0.272179 10 F s - + Vector 35 Occ=0.000000D+00 E= 1.178439D-02 - MO Center= -8.6D-01, -4.1D-06, 5.3D-04, r^2= 1.5D+01 + MO Center= -8.6D-01, -4.2D-06, 5.3D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.680938 7 C s 79 -2.680712 8 C s - 10 2.568619 1 C s 29 -2.567659 2 C s - 41 -1.103111 3 H s 44 -1.102940 4 H s + 60 2.680939 7 C s 79 -2.680714 8 C s + 10 2.568612 1 C s 29 -2.567652 2 C s + 41 -1.103110 3 H s 44 -1.102940 4 H s 47 1.102523 5 H s 50 1.102338 6 H s - 63 -1.013948 7 C pz 82 -1.014119 8 C pz - + 63 -1.013949 7 C pz 82 -1.014119 8 C pz + Vector 36 Occ=0.000000D+00 E= 1.191958D-02 MO Center= -8.7D-01, 3.7D-05, -1.3D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.270229 3 H s 44 -1.270318 4 H s - 47 -1.270380 5 H s 50 1.270556 6 H s - 12 -0.502597 1 C py 31 -0.502726 2 C py + 41 1.270229 3 H s 44 -1.270317 4 H s + 47 -1.270381 5 H s 50 1.270555 6 H s + 12 -0.502597 1 C py 31 -0.502725 2 C py 62 0.367021 7 C py 81 0.367133 8 C py 58 0.272890 7 C py 77 0.272920 8 C py - + Vector 37 Occ=0.000000D+00 E= 1.372005D-02 MO Center= -6.8D-01, -4.6D-05, -5.4D-04, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -6373,47 +3613,47 @@ File balance: exchanges= 4 moved= 47 time= 0.0 47 -0.785492 5 H s 50 -0.785411 6 H s 60 0.644245 7 C s 79 0.645372 8 C s 63 0.339198 7 C pz 82 -0.338837 8 C pz - - Vector 38 Occ=0.000000D+00 E= 1.465495D-02 + + Vector 38 Occ=0.000000D+00 E= 1.465494D-02 MO Center= -4.0D-01, 3.5D-07, 1.1D-04, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.875551 1 C s 29 -1.875377 2 C s - 60 1.438631 7 C s 79 -1.438643 8 C s - 41 -0.660804 3 H s 44 -0.660824 4 H s - 47 0.660705 5 H s 50 0.660721 6 H s + 10 1.875548 1 C s 29 -1.875374 2 C s + 60 1.438633 7 C s 79 -1.438645 8 C s + 41 -0.660805 3 H s 44 -0.660824 4 H s + 47 0.660705 5 H s 50 0.660722 6 H s 63 -0.504512 7 C pz 82 -0.504531 8 C pz - - Vector 39 Occ=0.000000D+00 E= 3.302175D-02 + + Vector 39 Occ=0.000000D+00 E= 3.302176D-02 MO Center= -1.1D+00, 1.7D-05, -9.7D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.482593 3 H s 44 -1.482602 4 H s - 47 -1.482756 5 H s 50 1.482784 6 H s + 47 -1.482757 5 H s 50 1.482784 6 H s 12 -0.508423 1 C py 31 -0.508511 2 C py 62 -0.448519 7 C py 81 -0.448610 8 C py 58 -0.343462 7 C py 77 -0.343500 8 C py - + Vector 40 Occ=0.000000D+00 E= 4.352992D-02 MO Center= 3.5D-01, -2.1D-06, 2.7D-04, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 9.226193 7 C s 79 -9.226335 8 C s - 10 -4.925603 1 C s 29 4.925390 2 C s - 63 -3.123493 7 C pz 82 -3.123452 8 C pz - 41 0.862881 3 H s 44 0.862866 4 H s + 60 9.226187 7 C s 79 -9.226329 8 C s + 10 -4.925596 1 C s 29 4.925383 2 C s + 63 -3.123492 7 C pz 82 -3.123450 8 C pz + 41 0.862882 3 H s 44 0.862867 4 H s 47 -0.862781 5 H s 50 -0.862757 6 H s - + Vector 41 Occ=0.000000D+00 E= 5.242601D-02 MO Center= -2.5D+00, 3.2D-06, 1.4D-04, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 4.797775 3 H s 44 -4.797773 4 H s 47 4.797653 5 H s 50 -4.797655 6 H s - 12 -3.477255 1 C py 31 3.477216 2 C py + 12 -3.477255 1 C py 31 3.477215 2 C py 62 0.755701 7 C py 81 -0.755693 8 C py 8 -0.251908 1 C py 27 0.251900 2 C py - + Vector 42 Occ=0.000000D+00 E= 7.002208D-02 MO Center= -8.6D-01, -1.7D-06, -1.0D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -6423,7 +3663,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 10 0.482670 1 C s 29 0.481889 2 C s 61 -0.345980 7 C px 80 -0.346192 8 C px 41 -0.272867 3 H s 44 -0.272824 4 H s - + Vector 43 Occ=0.000000D+00 E= 7.944722D-02 MO Center= -2.2D+00, -6.0D-08, -1.4D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -6433,87 +3673,87 @@ File balance: exchanges= 4 moved= 47 time= 0.0 60 0.482404 7 C s 79 0.479608 8 C s 41 -0.456456 3 H s 44 -0.456467 4 H s 47 -0.456545 5 H s 50 -0.456558 6 H s - + Vector 44 Occ=0.000000D+00 E= 9.153324D-02 - MO Center= -1.4D+00, -3.8D-07, -5.0D-04, r^2= 1.6D+01 + MO Center= -1.4D+00, -3.7D-07, -5.0D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.565866 1 C s 29 1.564536 2 C s - 79 1.082747 8 C s 60 1.070006 7 C s + 10 1.565867 1 C s 29 1.564535 2 C s + 79 1.082747 8 C s 60 1.070007 7 C s 41 -1.000912 3 H s 44 -1.000876 4 H s 47 -1.001107 5 H s 50 -1.001077 6 H s 61 -0.936962 7 C px 80 -0.937717 8 C px - + Vector 45 Occ=0.000000D+00 E= 9.346874D-02 - MO Center= 1.1D+00, -1.7D-07, -3.7D-04, r^2= 9.0D+00 + MO Center= 1.1D+00, -1.8D-07, -3.7D-04, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.865512 7 C py 81 0.866778 8 C py 98 -0.539678 9 F s 117 0.539642 10 F s - 136 0.539946 11 F s 155 -0.539919 12 F s + 136 0.539946 11 F s 155 -0.539918 12 F s 54 -0.311364 7 C py 73 -0.311386 8 C py 94 0.306088 9 F s 113 -0.306101 10 F s - + Vector 46 Occ=0.000000D+00 E= 9.585173D-02 - MO Center= 5.1D-01, 4.3D-07, 3.8D-04, r^2= 2.0D+01 + MO Center= 5.1D-01, 4.2D-07, 3.8D-04, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 3.540905 7 C py 81 -3.540567 8 C py + 62 3.540905 7 C py 81 -3.540568 8 C py 41 -1.889765 3 H s 44 1.889795 4 H s 47 -1.889697 5 H s 50 1.889728 6 H s - 98 -0.842835 9 F s 117 0.842835 10 F s + 98 -0.842835 9 F s 117 0.842836 10 F s 136 -0.842620 11 F s 155 0.842613 12 F s - + Vector 47 Occ=0.000000D+00 E= 9.999843D-02 MO Center= -8.6D-01, -7.3D-07, -7.4D-04, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 1.729212 7 C pz 82 -1.734460 8 C pz + 63 1.729213 7 C pz 82 -1.734460 8 C pz 13 -1.104513 1 C pz 32 1.104592 2 C pz 10 -0.738008 1 C s 29 -0.737866 2 C s - 60 0.732739 7 C s 79 0.713072 8 C s + 60 0.732737 7 C s 79 0.713074 8 C s 11 -0.423138 1 C px 30 -0.422832 2 C px - - Vector 48 Occ=0.000000D+00 E= 1.060398D-01 - MO Center= 6.6D-01, -1.7D-07, 1.0D-03, r^2= 1.3D+01 + + Vector 48 Occ=0.000000D+00 E= 1.060399D-01 + MO Center= 6.6D-01, -1.6D-07, 1.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 35.756831 7 C s 79 -35.756788 8 C s - 63 -9.531477 7 C pz 82 -9.530101 8 C pz - 10 2.762030 1 C s 29 -2.760820 2 C s - 13 -1.123406 1 C pz 32 -1.124201 2 C pz + 60 35.756816 7 C s 79 -35.756773 8 C s + 63 -9.531474 7 C pz 82 -9.530098 8 C pz + 10 2.762047 1 C s 29 -2.760837 2 C s + 13 -1.123412 1 C pz 32 -1.124207 2 C pz 56 1.113008 7 C s 75 -1.113126 8 C s - - Vector 49 Occ=0.000000D+00 E= 1.152133D-01 + + Vector 49 Occ=0.000000D+00 E= 1.152132D-01 MO Center= 2.4D-01, -4.5D-07, 2.6D-04, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 13.142765 1 C s 29 -13.143157 2 C s - 13 -4.715687 1 C pz 32 -4.715491 2 C pz - 61 2.945978 7 C px 80 -2.945793 8 C px - 41 1.698150 3 H s 44 1.698144 4 H s - 47 -1.697928 5 H s 50 -1.697925 6 H s - + 10 13.142823 1 C s 29 -13.143215 2 C s + 13 -4.715709 1 C pz 32 -4.715513 2 C pz + 61 2.945977 7 C px 80 -2.945793 8 C px + 41 1.698157 3 H s 44 1.698151 4 H s + 47 -1.697935 5 H s 50 -1.697932 6 H s + Vector 50 Occ=0.000000D+00 E= 1.280629D-01 - MO Center= -2.4D+00, 4.8D-08, -5.9D-07, r^2= 1.8D+01 + MO Center= -2.4D+00, 4.8D-08, -4.8D-07, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 26.465630 1 C s 29 -26.465248 2 C s - 13 -10.524418 1 C pz 32 -10.524345 2 C pz - 60 -8.371185 7 C s 79 8.371083 8 C s - 41 3.461562 3 H s 44 3.461554 4 H s - 47 -3.461705 5 H s 50 -3.461695 6 H s - + 10 26.465615 1 C s 29 -26.465234 2 C s + 13 -10.524411 1 C pz 32 -10.524338 2 C pz + 60 -8.371204 7 C s 79 8.371101 8 C s + 41 3.461558 3 H s 44 3.461551 4 H s + 47 -3.461702 5 H s 50 -3.461692 6 H s + Vector 51 Occ=0.000000D+00 E= 1.387799D-01 MO Center= -1.7D+00, -1.9D-05, -1.4D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.844564 1 C s 29 3.853012 2 C s + 10 3.844566 1 C s 29 3.853011 2 C s 41 -1.450824 3 H s 44 -1.450868 4 H s 47 -1.450659 5 H s 50 -1.450601 6 H s 6 -0.892175 1 C s 25 -0.892295 2 C s 60 -0.728205 7 C s 79 -0.726270 8 C s - + Vector 52 Occ=0.000000D+00 E= 1.449601D-01 MO Center= -2.9D+00, 1.8D-05, -1.2D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -6523,39 +3763,39 @@ File balance: exchanges= 4 moved= 47 time= 0.0 12 -2.496660 1 C py 31 -2.497292 2 C py 8 0.343084 1 C py 27 0.343104 2 C py 4 0.187772 1 C py 23 0.187792 2 C py - + Vector 53 Occ=0.000000D+00 E= 1.512523D-01 MO Center= -2.8D+00, -8.5D-07, 2.1D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 11.592218 1 C s 29 -11.591534 2 C s + 10 11.592194 1 C s 29 -11.591510 2 C s 11 3.297353 1 C px 30 -3.297220 2 C px - 61 2.789872 7 C px 80 -2.789701 8 C px - 13 -2.526308 1 C pz 32 -2.526373 2 C pz - 60 -2.446053 7 C s 79 2.445798 8 C s - - Vector 54 Occ=0.000000D+00 E= 1.668920D-01 - MO Center= -3.0D+00, -5.9D-06, 1.3D-04, r^2= 1.5D+01 + 61 2.789872 7 C px 80 -2.789702 8 C px + 13 -2.526300 1 C pz 32 -2.526366 2 C pz + 60 -2.446045 7 C s 79 2.445791 8 C s + + Vector 54 Occ=0.000000D+00 E= 1.668921D-01 + MO Center= -3.0D+00, -5.8D-06, 1.3D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 28.794971 1 C s 29 -28.794534 2 C s - 60 -13.288019 7 C s 79 13.287873 8 C s - 13 -6.469737 1 C pz 32 -6.469744 2 C pz - 63 3.732122 7 C pz 82 3.731962 8 C pz + 10 28.794969 1 C s 29 -28.794532 2 C s + 60 -13.288007 7 C s 79 13.287862 8 C s + 13 -6.469736 1 C pz 32 -6.469744 2 C pz + 63 3.732119 7 C pz 82 3.731959 8 C pz 41 -1.511647 3 H s 44 -1.511691 4 H s - + Vector 55 Occ=0.000000D+00 E= 1.813913D-01 MO Center= -3.0D+00, 6.6D-06, 6.8D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 9.547301 1 C py 31 -9.546973 2 C py - 41 -8.254072 3 H s 44 8.254062 4 H s - 47 -8.253695 5 H s 50 8.253701 6 H s + 12 9.547300 1 C py 31 -9.546972 2 C py + 41 -8.254071 3 H s 44 8.254062 4 H s + 47 -8.253694 5 H s 50 8.253701 6 H s 40 -0.247370 3 H s 43 0.247370 4 H s 46 -0.247184 5 H s 49 0.247184 6 H s - + Vector 56 Occ=0.000000D+00 E= 1.896281D-01 - MO Center= -2.5D+00, -9.8D-07, 1.1D-05, r^2= 6.9D+00 + MO Center= -2.5D+00, -9.1D-07, 1.1D-05, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.123755 3 H s 43 -1.123758 4 H s @@ -6563,37 +3803,37 @@ File balance: exchanges= 4 moved= 47 time= 0.0 12 -0.814674 1 C py 31 -0.816336 2 C py 8 -0.664209 1 C py 27 -0.664212 2 C py 41 0.608895 3 H s 44 -0.608894 4 H s - + Vector 57 Occ=0.000000D+00 E= 1.999215D-01 - MO Center= -6.8D-01, 7.3D-07, -6.4D-04, r^2= 9.5D+00 + MO Center= -6.8D-01, 6.6D-07, -6.4D-04, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 -1.039152 7 C s 75 -1.039973 8 C s 6 0.981067 1 C s 25 0.981372 2 C s - 29 -0.793249 2 C s 10 -0.782629 1 C s + 29 -0.793248 2 C s 10 -0.782630 1 C s 40 -0.731648 3 H s 43 -0.731652 4 H s 46 -0.731859 5 H s 49 -0.731857 6 H s - + Vector 58 Occ=0.000000D+00 E= 2.086870D-01 - MO Center= 5.4D-01, 9.3D-07, -5.0D-03, r^2= 1.1D+01 + MO Center= 5.4D-01, 9.5D-07, -5.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 47.635459 7 C s 79 -47.640689 8 C s - 63 -11.503126 7 C pz 82 -11.504085 8 C pz - 10 -8.792130 1 C s 29 8.782206 2 C s - 13 2.297439 1 C pz 32 2.301763 2 C pz - 61 -1.815831 7 C px 80 1.817870 8 C px - + 63 -11.503126 7 C pz 82 -11.504086 8 C pz + 10 -8.792129 1 C s 29 8.782206 2 C s + 13 2.297439 1 C pz 32 2.301762 2 C pz + 61 -1.815831 7 C px 80 1.817869 8 C px + Vector 59 Occ=0.000000D+00 E= 2.099853D-01 MO Center= 4.3D-01, 5.2D-06, 5.4D-03, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.220693 2 C s 10 1.156726 1 C s - 60 0.904238 7 C s 41 -0.733116 3 H s + 29 1.220692 2 C s 10 1.156727 1 C s + 60 0.904235 7 C s 41 -0.733116 3 H s 44 -0.733140 4 H s 47 -0.730341 5 H s - 50 -0.730353 6 H s 79 0.540994 8 C s + 50 -0.730353 6 H s 79 0.540996 8 C s 13 0.508105 1 C pz 100 0.499847 9 F py - + Vector 60 Occ=0.000000D+00 E= 2.255355D-01 MO Center= 3.5D-01, -6.7D-06, -1.1D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -6603,17 +3843,17 @@ File balance: exchanges= 4 moved= 47 time= 0.0 12 0.606277 1 C py 31 0.606560 2 C py 41 -0.427414 3 H s 44 0.427412 4 H s 47 0.427612 5 H s 50 -0.427624 6 H s - + Vector 61 Occ=0.000000D+00 E= 2.486078D-01 - MO Center= 7.4D-02, -2.0D-07, 1.4D-04, r^2= 1.2D+01 + MO Center= 7.4D-02, -2.3D-07, 1.4D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 10.870068 1 C s 29 -10.869959 2 C s - 13 -3.434052 1 C pz 32 -3.433972 2 C pz - 60 1.195963 7 C s 79 -1.196030 8 C s + 10 10.870067 1 C s 29 -10.869959 2 C s + 13 -3.434052 1 C pz 32 -3.433971 2 C pz + 60 1.195965 7 C s 79 -1.196032 8 C s 59 -1.172450 7 C pz 78 -1.172456 8 C pz - 41 0.904518 3 H s 44 0.904435 4 H s - + 41 0.904517 3 H s 44 0.904434 4 H s + Vector 62 Occ=0.000000D+00 E= 2.565121D-01 MO Center= 6.5D-01, -3.6D-06, -5.5D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -6623,47 +3863,47 @@ File balance: exchanges= 4 moved= 47 time= 0.0 12 -0.846884 1 C py 31 -0.846942 2 C py 101 -0.820433 9 F pz 120 0.820448 10 F pz 139 -0.820521 11 F pz 158 0.820531 12 F pz - + Vector 63 Occ=0.000000D+00 E= 2.791351D-01 MO Center= 1.1D+00, 3.1D-06, -5.3D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.949716 7 C s 75 1.949640 8 C s - 29 1.745828 2 C s 10 1.734943 1 C s + 29 1.745826 2 C s 10 1.734945 1 C s 61 0.943605 7 C px 80 0.944813 8 C px 98 -0.829333 9 F s 117 -0.829330 10 F s 136 -0.829435 11 F s 155 -0.829419 12 F s - - Vector 64 Occ=0.000000D+00 E= 2.962664D-01 + + Vector 64 Occ=0.000000D+00 E= 2.962665D-01 MO Center= -2.4D-01, -4.5D-05, 4.6D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -25.867586 7 C s 79 25.867471 8 C s - 10 24.749848 1 C s 29 -24.749193 2 C s - 63 6.640731 7 C pz 82 6.640776 8 C pz + 60 -25.867587 7 C s 79 25.867473 8 C s + 10 24.749848 1 C s 29 -24.749194 2 C s + 63 6.640731 7 C pz 82 6.640777 8 C pz 13 -5.800229 1 C pz 32 -5.800221 2 C pz 61 2.725058 7 C px 80 -2.724673 8 C px - + Vector 65 Occ=0.000000D+00 E= 2.975127D-01 - MO Center= 9.5D-01, 4.3D-05, 1.3D-04, r^2= 9.6D+00 + MO Center= 9.5D-01, 4.2D-05, 1.3D-04, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 1.068718 7 C py 81 -1.068709 8 C py + 62 1.068718 7 C py 81 -1.068708 8 C py 99 0.830871 9 F px 118 -0.830808 10 F px 137 0.830748 11 F px 156 -0.830806 12 F px 100 -0.436676 9 F py 119 -0.436634 10 F py 138 0.436598 11 F py 157 0.436657 12 F py - + Vector 66 Occ=0.000000D+00 E= 3.228043D-01 MO Center= 1.0D+00, -1.6D-06, -2.5D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 1.583863 9 F py 119 1.583873 10 F py + 100 1.583863 9 F py 119 1.583874 10 F py 138 1.584191 11 F py 157 1.584199 12 F py 62 -1.244522 7 C py 81 -1.245315 8 C py 12 0.302428 1 C py 31 0.302679 2 C py 41 -0.223298 3 H s 44 0.223311 4 H s - + Vector 67 Occ=0.000000D+00 E= 3.338529D-01 MO Center= 9.1D-02, 4.8D-06, -7.7D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -6673,37 +3913,37 @@ File balance: exchanges= 4 moved= 47 time= 0.0 60 -0.764166 7 C s 79 -0.763119 8 C s 40 -0.750442 3 H s 43 -0.750502 4 H s 46 -0.750467 5 H s 49 -0.750529 6 H s - + Vector 68 Occ=0.000000D+00 E= 3.349146D-01 - MO Center= 8.5D-01, -2.2D-06, 2.1D-04, r^2= 1.2D+01 + MO Center= 8.5D-01, -1.8D-06, 2.1D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 4.333306 7 C py 81 -4.333087 8 C py 12 -1.453138 1 C py 31 1.453074 2 C py 100 -1.061241 9 F py 119 -1.061220 10 F py 138 1.061002 11 F py 157 1.060981 12 F py - 101 -1.016198 9 F pz 120 1.016283 10 F pz - + 101 -1.016199 9 F pz 120 1.016282 10 F pz + Vector 69 Occ=0.000000D+00 E= 3.515605D-01 MO Center= 6.9D-01, -2.4D-06, -1.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 2.129364 7 C pz 82 -2.126872 8 C pz - 79 1.349093 8 C s 60 1.330875 7 C s - 29 -1.143433 2 C s 10 -1.103987 1 C s + 63 2.129363 7 C pz 82 -2.126872 8 C pz + 79 1.349089 8 C s 60 1.330880 7 C s + 29 -1.143424 2 C s 10 -1.103997 1 C s 101 -0.929563 9 F pz 120 -0.929601 10 F pz - 139 0.930454 11 F pz 158 0.930502 12 F pz - + 139 0.930453 11 F pz 158 0.930501 12 F pz + Vector 70 Occ=0.000000D+00 E= 3.551661D-01 - MO Center= -1.1D+00, 2.2D-06, 1.9D-03, r^2= 1.4D+01 + MO Center= -1.1D+00, 2.0D-06, 1.9D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 26.945130 1 C s 29 -26.943526 2 C s - 60 -10.863853 7 C s 79 10.862022 8 C s - 13 -7.666089 1 C pz 32 -7.666317 2 C pz + 10 26.945122 1 C s 29 -26.943519 2 C s + 60 -10.863848 7 C s 79 10.862018 8 C s + 13 -7.666087 1 C pz 32 -7.666315 2 C pz 9 1.838633 1 C pz 28 1.838334 2 C pz 11 1.755694 1 C px 30 -1.755086 2 C px - + Vector 71 Occ=0.000000D+00 E= 3.600049D-01 MO Center= 1.0D+00, 5.1D-06, -6.9D-04, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -6713,937 +3953,97 @@ File balance: exchanges= 4 moved= 47 time= 0.0 100 -0.836306 9 F py 119 -0.836310 10 F py 138 -0.837097 11 F py 157 -0.837097 12 F py 58 -0.824247 7 C py 77 -0.824440 8 C py - + Vector 72 Occ=0.000000D+00 E= 3.637085D-01 - MO Center= 9.5D-01, -2.6D-06, 6.4D-04, r^2= 1.0D+01 + MO Center= 9.5D-01, -2.7D-06, 6.4D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.241939 9 F py 119 1.241941 10 F py 138 -1.241301 11 F py 157 -1.241306 12 F py 62 -0.938111 7 C py 81 0.938427 8 C py - 12 0.797972 1 C py 31 -0.797789 2 C py + 12 0.797971 1 C py 31 -0.797789 2 C py 101 -0.783718 9 F pz 120 0.783730 10 F pz - + Vector 73 Occ=0.000000D+00 E= 3.926052D-01 MO Center= 8.9D-01, 1.4D-06, -5.5D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 5.251954 7 C s 79 -5.223716 8 C s - 61 4.185414 7 C px 80 -4.197874 8 C px - 63 -2.882516 7 C pz 82 -2.875252 8 C pz - 10 -2.621241 1 C s 29 2.604921 2 C s + 60 5.251958 7 C s 79 -5.223714 8 C s + 61 4.185413 7 C px 80 -4.197875 8 C px + 63 -2.882517 7 C pz 82 -2.875251 8 C pz + 10 -2.621246 1 C s 29 2.604922 2 C s 99 -1.107949 9 F px 118 -1.107948 10 F px - + Vector 74 Occ=0.000000D+00 E= 3.930198D-01 MO Center= -2.7D-01, 1.5D-06, 5.6D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 79 3.932651 8 C s 60 3.892328 7 C s - 98 -3.128728 9 F s 117 -3.128703 10 F s - 136 -3.126143 11 F s 155 -3.126121 12 F s - 29 -2.262289 2 C s 10 -2.243585 1 C s - 61 -1.746597 7 C px 80 -1.716522 8 C px - + 79 3.932654 8 C s 60 3.892324 7 C s + 98 -3.128729 9 F s 117 -3.128703 10 F s + 136 -3.126143 11 F s 155 -3.126120 12 F s + 29 -2.262289 2 C s 10 -2.243584 1 C s + 61 -1.746600 7 C px 80 -1.716519 8 C px + Vector 75 Occ=0.000000D+00 E= 4.103242D-01 - MO Center= -1.0D+00, -1.7D-06, 9.6D-05, r^2= 1.2D+01 + MO Center= -1.0D+00, -1.8D-06, 9.6D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 5.062267 1 C py 31 -5.062311 2 C py - 41 -3.242891 3 H s 44 3.242911 4 H s - 47 -3.242984 5 H s 50 3.242964 6 H s - 98 2.757756 9 F s 117 -2.757793 10 F s - 136 2.757483 11 F s 155 -2.757473 12 F s - + 12 5.062265 1 C py 31 -5.062309 2 C py + 41 -3.242889 3 H s 44 3.242910 4 H s + 47 -3.242982 5 H s 50 3.242962 6 H s + 98 2.757757 9 F s 117 -2.757795 10 F s + 136 2.757484 11 F s 155 -2.757474 12 F s + Vector 76 Occ=0.000000D+00 E= 4.171589D-01 - MO Center= -2.2D+00, 3.2D-06, 5.1D-05, r^2= 9.8D+00 + MO Center= -2.2D+00, 3.3D-06, 5.1D-05, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 16.401757 7 C s 79 -16.401578 8 C s - 10 -12.286177 1 C s 29 12.286052 2 C s - 6 -3.325060 1 C s 25 3.325030 2 C s - 63 -2.644567 7 C pz 82 -2.644604 8 C pz - 11 -2.204422 1 C px 30 2.204368 2 C px - + 60 16.401760 7 C s 79 -16.401582 8 C s + 10 -12.286186 1 C s 29 12.286062 2 C s + 6 -3.325060 1 C s 25 3.325029 2 C s + 63 -2.644568 7 C pz 82 -2.644605 8 C pz + 11 -2.204423 1 C px 30 2.204369 2 C px + Vector 77 Occ=0.000000D+00 E= 4.381706D-01 - MO Center= 1.3D-01, 3.3D-06, 2.3D-05, r^2= 8.9D+00 + MO Center= 1.3D-01, 3.2D-06, 2.3D-05, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 4.884783 1 C py 31 -4.884798 2 C py - 41 -3.398776 3 H s 44 3.398772 4 H s - 47 -3.398802 5 H s 50 3.398808 6 H s - 98 -1.900433 9 F s 117 1.900419 10 F s - 136 -1.900632 11 F s 155 1.900618 12 F s - + 12 4.884785 1 C py 31 -4.884799 2 C py + 41 -3.398777 3 H s 44 3.398773 4 H s + 47 -3.398803 5 H s 50 3.398809 6 H s + 98 -1.900431 9 F s 117 1.900417 10 F s + 136 -1.900630 11 F s 155 1.900617 12 F s + Vector 78 Occ=0.000000D+00 E= 4.583111D-01 - MO Center= 9.7D-01, -5.7D-06, 2.0D-05, r^2= 3.4D+00 + MO Center= 9.7D-01, -5.3D-06, 2.0D-05, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 22.392355 7 C s 79 -22.392185 8 C s - 63 -5.497664 7 C pz 82 -5.497626 8 C pz - 56 3.959170 7 C s 75 -3.959155 8 C s + 60 22.392346 7 C s 79 -22.392176 8 C s + 63 -5.497662 7 C pz 82 -5.497624 8 C pz + 56 3.959170 7 C s 75 -3.959154 8 C s 10 -3.157327 1 C s 29 3.157245 2 C s 59 -2.475973 7 C pz 78 -2.475996 8 C pz - + Vector 79 Occ=0.000000D+00 E= 4.605675D-01 - MO Center= -2.0D-01, 5.2D-06, 1.1D-04, r^2= 1.2D+01 + MO Center= -2.0D-01, 4.8D-06, 1.1D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 5.829119 1 C py 31 -5.829109 2 C py - 41 -4.371132 3 H s 44 4.371130 4 H s - 47 -4.371112 5 H s 50 4.371111 6 H s - 98 -3.046234 9 F s 117 3.046239 10 F s + 12 5.829121 1 C py 31 -5.829111 2 C py + 41 -4.371133 3 H s 44 4.371131 4 H s + 47 -4.371113 5 H s 50 4.371113 6 H s + 98 -3.046233 9 F s 117 3.046240 10 F s 136 -3.045915 11 F s 155 3.045950 12 F s - + Vector 80 Occ=0.000000D+00 E= 5.137861D-01 - MO Center= 6.6D-01, 1.8D-06, 2.9D-05, r^2= 8.7D+00 + MO Center= 6.6D-01, 1.9D-06, 2.9D-05, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 52.093061 7 C s 79 -52.092968 8 C s - 63 -11.979321 7 C pz 82 -11.979338 8 C pz - 10 -6.415098 1 C s 29 6.415079 2 C s + 60 52.093073 7 C s 79 -52.092979 8 C s + 63 -11.979324 7 C pz 82 -11.979341 8 C pz + 10 -6.415102 1 C s 29 6.415083 2 C s 98 -4.179620 9 F s 117 -4.179621 10 F s - 136 4.179486 11 F s 155 4.179495 12 F s - - Vector 81 Occ=0.000000D+00 E= 5.862321D-01 - MO Center= -3.0D+00, -2.4D-07, -7.5D-06, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.284691 1 C pz 28 -1.284713 2 C pz - 13 -1.058122 1 C pz 32 1.058080 2 C pz - 10 -0.609825 1 C s 29 -0.610107 2 C s - 5 -0.580257 1 C pz 24 0.580286 2 C pz - 6 0.378177 1 C s 25 0.378206 2 C s - - Vector 82 Occ=0.000000D+00 E= 6.263342D-01 - MO Center= 6.3D-01, -2.2D-07, -1.1D-04, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 0.984830 7 C px 76 0.985120 8 C px - 53 -0.693156 7 C px 72 -0.693242 8 C px - 60 0.527589 7 C s 79 0.527143 8 C s - 98 -0.453164 9 F s 117 -0.453173 10 F s - 136 -0.453149 11 F s 155 -0.453141 12 F s - - Vector 83 Occ=0.000000D+00 E= 6.879606D-01 - MO Center= 8.6D-01, -3.2D-07, -7.2D-05, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 59 1.946929 7 C pz 78 -1.947378 8 C pz - 56 1.060225 7 C s 75 1.060098 8 C s - 98 -0.661996 9 F s 117 -0.661993 10 F s - 136 -0.662276 11 F s 155 -0.662277 12 F s - 60 0.583695 7 C s 79 0.585436 8 C s - - Vector 84 Occ=0.000000D+00 E= 7.073313D-01 - MO Center= -1.5D+00, 3.8D-08, 3.3D-05, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 5.847926 7 C s 79 -5.847912 8 C s - 63 -1.376050 7 C pz 82 -1.376216 8 C pz - 57 1.205183 7 C px 76 -1.204990 8 C px - 7 -1.123248 1 C px 26 1.123358 2 C px - 11 0.702337 1 C px 30 -0.702383 2 C px - - Vector 85 Occ=0.000000D+00 E= 7.279669D-01 - MO Center= -2.4D+00, 3.0D-07, 8.3D-07, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.848106 1 C px 26 0.848004 2 C px - 10 0.779105 1 C s 29 0.779573 2 C s - 3 -0.691430 1 C px 22 -0.691362 2 C px - 98 0.679163 9 F s 117 0.679161 10 F s - 136 0.679172 11 F s 155 0.679180 12 F s - - Vector 86 Occ=0.000000D+00 E= 7.469321D-01 - MO Center= -3.0D+00, -3.8D-07, -4.0D-06, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 1.831185 3 H s 44 -1.831187 4 H s - 47 -1.831077 5 H s 50 1.831076 6 H s - 12 -1.519746 1 C py 31 -1.519568 2 C py - 8 1.100430 1 C py 27 1.100582 2 C py - 4 -0.668876 1 C py 23 -0.668892 2 C py - - Vector 87 Occ=0.000000D+00 E= 7.958314D-01 - MO Center= -4.0D-01, 1.2D-07, 1.1D-04, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 11.257949 7 C s 79 -11.257894 8 C s - 10 -2.675368 1 C s 29 2.675292 2 C s - 63 -2.591019 7 C pz 82 -2.590973 8 C pz - 57 -1.757806 7 C px 76 1.757706 8 C px - 59 1.131365 7 C pz 78 1.131327 8 C pz - - Vector 88 Occ=0.000000D+00 E= 8.209632D-01 - MO Center= 9.6D-01, -2.5D-07, -1.5D-05, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -2.514547 9 F s 117 2.514546 10 F s - 136 2.514754 11 F s 155 -2.514751 12 F s - 58 2.479502 7 C py 77 2.479856 8 C py - 100 0.933972 9 F py 119 0.933970 10 F py - 138 0.934036 11 F py 157 0.934032 12 F py - - Vector 89 Occ=0.000000D+00 E= 8.310376D-01 - MO Center= -2.9D+00, -4.4D-08, -1.0D-05, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.841605 1 C s 29 -3.841671 2 C s - 9 -2.192967 1 C pz 28 -2.192958 2 C pz - 41 -1.377545 3 H s 44 -1.377544 4 H s - 47 1.377575 5 H s 50 1.377574 6 H s - 60 -1.065984 7 C s 79 1.065965 8 C s - - Vector 90 Occ=0.000000D+00 E= 8.917944D-01 - MO Center= 7.9D-01, -1.2D-07, -2.3D-05, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 59 6.401721 7 C pz 78 6.401720 8 C pz - 56 -3.072027 7 C s 75 3.071690 8 C s - 10 2.399912 1 C s 29 -2.400056 2 C s - 98 -2.351061 9 F s 117 -2.351077 10 F s - 136 2.351121 11 F s 155 2.351131 12 F s - - Vector 91 Occ=0.000000D+00 E= 9.012184D-01 - MO Center= -3.0D+00, -1.3D-06, -8.1D-05, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 1.427537 3 H s 43 -1.427541 4 H s - 46 -1.427779 5 H s 49 1.427778 6 H s - 8 -0.921058 1 C py 27 -0.921388 2 C py - 39 -0.501535 3 H s 42 0.501537 4 H s - 45 0.501555 5 H s 48 -0.501555 6 H s - - Vector 92 Occ=0.000000D+00 E= 9.685009D-01 - MO Center= -2.1D+00, 9.3D-07, 3.4D-05, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.508676 1 C s 29 2.508271 2 C s - 56 2.425472 7 C s 75 2.425969 8 C s - 6 -2.264059 1 C s 25 -2.264238 2 C s - 2 1.215960 1 C s 21 1.215990 2 C s - 41 -0.903997 3 H s 44 -0.903987 4 H s - - Vector 93 Occ=0.000000D+00 E= 9.758118D-01 - MO Center= -3.0D+00, -9.3D-07, 7.7D-05, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 4.165508 1 C py 27 -4.165404 2 C py - 12 3.786203 1 C py 31 -3.786209 2 C py - 40 -2.735954 3 H s 43 2.735956 4 H s - 46 -2.735845 5 H s 49 2.735843 6 H s - 41 -2.203096 3 H s 44 2.203101 4 H s - - Vector 94 Occ=0.000000D+00 E= 1.035473D+00 - MO Center= -1.8D-01, 5.1D-07, -1.2D-05, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 3.855289 7 C s 75 3.856112 8 C s - 52 -1.211333 7 C s 59 1.211435 7 C pz - 71 -1.211454 8 C s 78 -1.210980 8 C pz - 10 -1.082472 1 C s 29 -1.082880 2 C s - 6 1.044062 1 C s 25 1.044202 2 C s - - Vector 95 Occ=0.000000D+00 E= 1.061721D+00 - MO Center= 9.7D-01, -5.8D-07, 1.9D-05, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 8.076226 7 C py 77 -8.076122 8 C py - 98 -5.033510 9 F s 117 5.033500 10 F s - 136 -5.033430 11 F s 155 5.033419 12 F s - 100 1.697466 9 F py 119 1.697463 10 F py - 138 -1.697440 11 F py 157 -1.697436 12 F py - - Vector 96 Occ=0.000000D+00 E= 1.072556D+00 - MO Center= -2.5D+00, 9.7D-07, -2.3D-04, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.293564 1 C s 29 2.297843 2 C s - 40 -1.646441 3 H s 43 -1.646434 4 H s - 46 -1.646801 5 H s 49 -1.646799 6 H s - 56 1.479936 7 C s 75 1.480152 8 C s - 60 -1.413501 7 C s 79 -1.416164 8 C s - - Vector 97 Occ=0.000000D+00 E= 1.113360D+00 - MO Center= -2.9D+00, -6.2D-07, 2.2D-04, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 21.861609 1 C s 29 -21.861220 2 C s - 60 -14.695423 7 C s 79 14.695178 8 C s - 13 -4.617647 1 C pz 32 -4.617656 2 C pz - 63 3.018473 7 C pz 82 3.018408 8 C pz - 6 2.048888 1 C s 25 -2.048710 2 C s - - Vector 98 Occ=0.000000D+00 E= 1.174350D+00 - MO Center= -2.2D+00, -3.2D-08, 1.8D-05, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 10.633001 1 C s 29 -10.632901 2 C s - 6 -5.197349 1 C s 25 5.197299 2 C s - 56 3.720835 7 C s 75 -3.720670 8 C s - 60 3.398175 7 C s 79 -3.398195 8 C s - 13 -2.690345 1 C pz 32 -2.690353 2 C pz - - Vector 99 Occ=0.000000D+00 E= 1.193789D+00 - MO Center= 4.0D-01, 3.8D-07, 5.7D-05, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 8.156035 7 C s 75 -8.155644 8 C s - 60 -3.141865 7 C s 79 3.141837 8 C s - 6 2.661664 1 C s 25 -2.661612 2 C s - 59 -1.586900 7 C pz 78 -1.587032 8 C pz - 52 -1.564178 7 C s 71 1.564066 8 C s - - Vector 100 Occ=0.000000D+00 E= 1.214424D+00 - MO Center= 1.0D+00, -1.9D-06, -1.9D-05, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 0.834820 7 C dxz 85 -0.834855 8 C dxz - 103 -0.312126 9 F dxy 122 0.312129 10 F dxy - 141 0.312142 11 F dxy 160 -0.312142 12 F dxy - 56 0.218018 7 C s 99 -0.218744 9 F px - 118 -0.218747 10 F px 137 -0.218734 11 F px - - Vector 101 Occ=0.000000D+00 E= 1.250927D+00 - MO Center= 9.9D-01, 1.4D-06, -3.2D-04, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.744969 7 C dxy 84 0.745157 8 C dxy - 95 0.263261 9 F px 104 -0.262745 9 F dxz - 114 -0.263261 10 F px 123 0.262745 10 F dxz - 133 -0.263395 11 F px 142 -0.262835 11 F dxz - 152 0.263397 12 F px 161 0.262836 12 F dxz - - Vector 102 Occ=0.000000D+00 E= 1.263003D+00 - MO Center= -2.9D+00, 1.5D-06, 3.7D-05, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 3.510754 1 C py 31 -3.510747 2 C py - 41 -2.574786 3 H s 44 2.574785 4 H s - 47 -2.574792 5 H s 50 2.574793 6 H s - 8 -1.702064 1 C py 27 1.702072 2 C py - 39 0.710839 3 H s 42 -0.710838 4 H s - - Vector 103 Occ=0.000000D+00 E= 1.330528D+00 - MO Center= 9.1D-01, -8.5D-07, 2.8D-04, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.545513 7 C dxy 84 -0.545279 8 C dxy - 95 0.418491 9 F px 114 -0.418493 10 F px - 133 0.418429 11 F px 152 -0.418428 12 F px - 8 -0.375995 1 C py 27 0.375991 2 C py - 91 -0.333123 9 F px 110 0.333123 10 F px - - Vector 104 Occ=0.000000D+00 E= 1.449628D+00 - MO Center= -3.0D+00, -4.2D-08, -6.8D-06, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.068968 1 C dxz 35 -1.068986 2 C dxz - 3 0.167184 1 C px 22 0.167179 2 C px - 10 -0.098751 1 C s 29 -0.098715 2 C s - 63 -0.099145 7 C pz 82 0.099130 8 C pz - 56 -0.095684 7 C s 75 -0.095670 8 C s - - Vector 105 Occ=0.000000D+00 E= 1.470339D+00 - MO Center= 9.0D-01, -3.1D-06, -8.5D-05, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.920897 1 C s 29 0.921025 2 C s - 96 -0.823392 9 F py 115 0.823391 10 F py - 134 0.823471 11 F py 153 -0.823465 12 F py - 59 -0.714267 7 C pz 78 0.714597 8 C pz - 60 -0.583664 7 C s 79 -0.584446 8 C s - - Vector 106 Occ=0.000000D+00 E= 1.501630D+00 - MO Center= 3.6D-01, -5.5D-06, -2.4D-04, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 0.622143 9 F px 114 -0.622146 10 F px - 133 -0.622257 11 F px 152 0.622252 12 F px - 15 0.460610 1 C dxy 34 0.460635 2 C dxy - 91 -0.370464 9 F px 110 0.370465 10 F px - 129 0.370520 11 F px 148 -0.370517 12 F px - - Vector 107 Occ=0.000000D+00 E= 1.532950D+00 - MO Center= -2.2D+00, -6.2D-07, -1.1D-04, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.043970 1 C dxy 34 1.044014 2 C dxy - 95 -0.265879 9 F px 114 0.265881 10 F px - 133 0.265946 11 F px 152 -0.265944 12 F px - 96 0.215552 9 F py 115 0.215549 10 F py - 134 0.215611 11 F py 153 0.215610 12 F py - - Vector 108 Occ=0.000000D+00 E= 1.558614D+00 - MO Center= 1.0D+00, -1.2D-05, -7.8D-04, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 1.400758 7 C py 77 -1.401002 8 C py - 98 -0.937791 9 F s 117 0.937777 10 F s - 136 -0.938225 11 F s 155 0.938227 12 F s - 97 0.784882 9 F pz 116 -0.784890 10 F pz - 135 -0.785280 11 F pz 154 0.785271 12 F pz - - Vector 109 Occ=0.000000D+00 E= 1.583805D+00 - MO Center= 8.7D-01, -1.3D-05, 7.0D-04, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 97 0.618360 9 F pz 116 -0.618366 10 F pz - 135 0.617895 11 F pz 154 -0.617876 12 F pz - 100 0.565402 9 F py 119 0.565400 10 F py - 138 0.565041 11 F py 157 0.565043 12 F py - 98 -0.561981 9 F s 117 0.561972 10 F s - - Vector 110 Occ=0.000000D+00 E= 1.587885D+00 - MO Center= 1.1D+00, 1.3D-05, -1.8D-03, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 0.759273 9 F px 114 0.759226 10 F px - 133 0.760470 11 F px 152 0.760434 12 F px - 99 -0.554097 9 F px 118 -0.554063 10 F px - 137 -0.555041 11 F px 156 -0.555013 12 F px - 29 -0.531055 2 C s 10 -0.522912 1 C s - - Vector 111 Occ=0.000000D+00 E= 1.590635D+00 - MO Center= 9.5D-01, -8.1D-07, -8.1D-05, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 3.962035 7 C s 79 -3.962347 8 C s - 10 3.379543 1 C s 29 -3.378811 2 C s - 63 -1.744760 7 C pz 82 -1.745525 8 C pz - 6 0.815372 1 C s 25 -0.815398 2 C s - 101 0.741560 9 F pz 120 0.741562 10 F pz - - Vector 112 Occ=0.000000D+00 E= 1.592356D+00 - MO Center= 9.2D-01, -2.6D-05, 3.1D-04, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 0.631552 9 F px 114 -0.631623 10 F px - 133 0.631432 11 F px 152 -0.631459 12 F px - 12 -0.527697 1 C py 31 0.527680 2 C py - 99 -0.472329 9 F px 118 0.472384 10 F px - 137 -0.472276 11 F px 156 0.472291 12 F px - - Vector 113 Occ=0.000000D+00 E= 1.605034D+00 - MO Center= 1.1D+00, 3.4D-05, 1.2D-03, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 5.784104 7 C s 79 -5.783859 8 C s - 10 -3.145797 1 C s 29 3.145288 2 C s - 63 -1.758323 7 C pz 82 -1.758308 8 C pz - 61 1.469912 7 C px 80 -1.469615 8 C px - 13 0.782927 1 C pz 32 0.782978 2 C pz - - Vector 114 Occ=0.000000D+00 E= 1.612420D+00 - MO Center= 9.8D-01, -3.1D-05, 4.8D-04, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 0.754768 7 C pz 82 -0.753505 8 C pz - 97 0.679735 9 F pz 116 0.679749 10 F pz - 135 -0.679368 11 F pz 154 -0.679342 12 F pz - 59 -0.665797 7 C pz 78 0.666025 8 C pz - 101 -0.431300 9 F pz 120 -0.431296 10 F pz - - Vector 115 Occ=0.000000D+00 E= 1.619384D+00 - MO Center= 9.1D-01, 3.5D-05, -3.5D-04, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 1.342824 9 F s 117 -1.342776 10 F s - 136 -1.343366 11 F s 155 1.343315 12 F s - 58 -0.975674 7 C py 77 -0.976349 8 C py - 96 -0.733732 9 F py 115 -0.733717 10 F py - 134 -0.733965 11 F py 153 -0.733957 12 F py - - Vector 116 Occ=0.000000D+00 E= 1.657274D+00 - MO Center= 1.0D+00, 3.3D-06, -1.9D-05, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 0.889776 7 C pz 82 -0.890312 8 C pz - 59 0.698192 7 C pz 78 -0.697659 8 C pz - 101 -0.536500 9 F pz 120 -0.536502 10 F pz - 139 0.536497 11 F pz 158 0.536501 12 F pz - 97 0.523499 9 F pz 116 0.523480 10 F pz - - Vector 117 Occ=0.000000D+00 E= 1.673751D+00 - MO Center= 1.0D+00, -2.2D-05, 3.0D-04, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 2.670199 7 C py 77 -2.670034 8 C py - 98 -2.098085 9 F s 117 2.098130 10 F s - 136 -2.097920 11 F s 155 2.097865 12 F s - 62 1.941903 7 C py 81 -1.941771 8 C py - 96 0.920711 9 F py 115 0.920732 10 F py - - Vector 118 Occ=0.000000D+00 E= 1.687456D+00 - MO Center= 1.1D+00, 1.8D-05, 1.2D-04, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 16.411227 7 C s 79 -16.411362 8 C s - 63 -3.772658 7 C pz 82 -3.772510 8 C pz - 59 2.448090 7 C pz 78 2.448332 8 C pz - 98 -2.293476 9 F s 117 -2.293452 10 F s - 136 2.293626 11 F s 155 2.293658 12 F s - - Vector 119 Occ=0.000000D+00 E= 1.705711D+00 - MO Center= 8.7D-01, 2.9D-06, -1.2D-04, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 9.890364 7 C s 79 -9.890407 8 C s - 10 -4.435888 1 C s 29 4.435865 2 C s - 63 -2.189423 7 C pz 82 -2.189400 8 C pz - 59 1.019226 7 C pz 78 1.019312 8 C pz - 98 -0.973713 9 F s 117 -0.973681 10 F s - - Vector 120 Occ=0.000000D+00 E= 1.767181D+00 - MO Center= 9.6D-01, -4.0D-06, -5.6D-04, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 1.251329 7 C py 81 -1.251199 8 C py - 94 0.843851 9 F s 113 -0.843854 10 F s - 132 0.843159 11 F s 151 -0.843157 12 F s - 98 -0.661810 9 F s 117 0.661835 10 F s - 136 -0.660268 11 F s 155 0.660280 12 F s - - Vector 121 Occ=0.000000D+00 E= 1.780258D+00 - MO Center= 9.9D-01, -1.9D-04, 6.8D-04, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 1.489160 9 F s 117 -1.487935 10 F s - 136 -1.488395 11 F s 155 1.489657 12 F s - 58 -1.010733 7 C py 77 -1.010520 8 C py - 94 -0.719925 9 F s 113 0.719696 10 F s - 132 0.720577 11 F s 151 -0.720809 12 F s - - Vector 122 Occ=0.000000D+00 E= 1.780628D+00 - MO Center= 9.4D-01, 1.8D-04, -3.6D-05, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 2.221982 7 C s 75 2.222506 8 C s - 98 -1.459027 9 F s 117 -1.460307 10 F s - 136 -1.460452 11 F s 155 -1.459191 12 F s - 60 1.038072 7 C s 79 1.038013 8 C s - 59 1.014776 7 C pz 78 -1.014690 8 C pz - - Vector 123 Occ=0.000000D+00 E= 1.798198D+00 - MO Center= 9.9D-01, 5.3D-06, -2.3D-03, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 0.632970 9 F dxy 122 0.632973 10 F dxy - 141 -0.634052 11 F dxy 160 -0.634060 12 F dxy - 104 -0.593279 9 F dxz 123 0.593299 10 F dxz - 142 0.594221 11 F dxz 161 -0.594247 12 F dxz - 15 0.047359 1 C dxy 34 -0.047324 2 C dxy - - Vector 124 Occ=0.000000D+00 E= 1.806119D+00 - MO Center= 1.0D+00, -6.9D-05, -2.3D-05, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 1.701287 7 C s 75 1.701826 8 C s - 98 -1.101479 9 F s 117 -1.101482 10 F s - 136 -1.101835 11 F s 155 -1.101846 12 F s - 60 0.841381 7 C s 79 0.843277 8 C s - 59 0.828979 7 C pz 78 -0.829102 8 C pz - - Vector 125 Occ=0.000000D+00 E= 1.809854D+00 - MO Center= 1.0D+00, 7.1D-05, 2.3D-03, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 0.653985 9 F dxy 122 0.653962 10 F dxy - 141 0.652917 11 F dxy 160 0.652933 12 F dxy - 104 -0.571947 9 F dxz 123 0.571878 10 F dxz - 142 -0.570898 11 F dxz 161 0.570963 12 F dxz - 99 -0.102988 9 F px 118 0.103011 10 F px - - Vector 126 Occ=0.000000D+00 E= 1.821824D+00 - MO Center= -2.9D+00, -3.6D-07, 3.6D-05, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.268169 1 C dxy 34 -1.268118 2 C dxy - 62 -0.363166 7 C py 81 0.363165 8 C py - 94 -0.114022 9 F s 113 0.114025 10 F s - 132 -0.114063 11 F s 151 0.114059 12 F s - 100 0.104015 9 F py 119 0.104013 10 F py - - Vector 127 Occ=0.000000D+00 E= 1.833413D+00 - MO Center= 9.7D-01, 3.7D-06, 2.3D-04, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 9.172248 7 C s 79 -9.171839 8 C s - 56 2.006682 7 C s 75 -2.005803 8 C s - 10 -1.944030 1 C s 29 1.943906 2 C s - 98 -1.684857 9 F s 117 -1.684867 10 F s - 136 1.684291 11 F s 155 1.684306 12 F s - - Vector 128 Occ=0.000000D+00 E= 1.889633D+00 - MO Center= -3.0D+00, -6.9D-09, -1.9D-05, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.772892 1 C s 25 0.772945 2 C s - 14 -0.687129 1 C dxx 33 -0.687148 2 C dxx - 10 -0.599820 1 C s 29 -0.599972 2 C s - 17 0.531213 1 C dyy 36 0.531228 2 C dyy - 39 -0.403513 3 H s 42 -0.403513 4 H s - - Vector 129 Occ=0.000000D+00 E= 1.905770D+00 - MO Center= 1.0D+00, -2.2D-07, -5.9D-05, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 1.262469 9 F s 113 -1.262470 10 F s - 132 -1.262448 11 F s 151 1.262445 12 F s - 68 -0.910550 7 C dyz 87 0.910628 8 C dyz - 58 -0.654300 7 C py 77 -0.654556 8 C py - 90 -0.389480 9 F s 109 0.389481 10 F s - - Vector 130 Occ=0.000000D+00 E= 1.947268D+00 - MO Center= 9.9D-01, -2.5D-06, -4.3D-03, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.962895 9 F s 117 -0.962880 10 F s - 136 0.966090 11 F s 155 -0.966113 12 F s - 58 -0.788318 7 C py 77 0.789204 8 C py - 106 0.612565 9 F dyz 125 0.612568 10 F dyz - 144 0.614618 11 F dyz 163 0.614614 12 F dyz - - Vector 131 Occ=0.000000D+00 E= 1.950533D+00 - MO Center= 9.8D-01, 1.0D-06, 5.6D-05, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 1.098694 7 C s 79 -1.098677 8 C s - 57 -0.767029 7 C px 76 0.767029 8 C px - 104 -0.696406 9 F dxz 123 -0.696405 10 F dxz - 142 -0.696351 11 F dxz 161 -0.696351 12 F dxz - 66 0.520461 7 C dxz 85 0.520406 8 C dxz - - Vector 132 Occ=0.000000D+00 E= 1.953891D+00 - MO Center= 1.0D+00, 7.5D-08, 4.3D-03, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 1.144858 9 F s 113 -1.144860 10 F s - 132 -1.143420 11 F s 151 1.143420 12 F s - 98 -1.012967 9 F s 117 1.012975 10 F s - 136 1.009920 11 F s 155 -1.009927 12 F s - 106 -0.646055 9 F dyz 125 -0.646053 10 F dyz - - Vector 133 Occ=0.000000D+00 E= 1.985203D+00 - MO Center= 9.4D-01, 1.5D-06, -1.5D-04, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 10.578986 7 C s 79 -10.579172 8 C s - 59 4.213583 7 C pz 78 4.213308 8 C pz - 56 -3.344209 7 C s 75 3.344224 8 C s - 63 -2.265624 7 C pz 82 -2.265641 8 C pz - 98 -1.979255 9 F s 117 -1.979256 10 F s - - Vector 134 Occ=0.000000D+00 E= 2.019930D+00 - MO Center= 9.2D-01, 1.2D-06, 1.4D-04, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 1.352900 9 F s 113 1.352899 10 F s - 132 1.352832 11 F s 151 1.352836 12 F s - 98 -0.776883 9 F s 117 -0.776878 10 F s - 136 -0.776443 11 F s 155 -0.776443 12 F s - 59 -0.761279 7 C pz 78 0.762701 8 C pz - - Vector 135 Occ=0.000000D+00 E= 2.041102D+00 - MO Center= -3.0D+00, 1.2D-07, -9.6D-06, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.178204 1 C dyz 37 -1.178230 2 C dyz - 39 -0.574306 3 H s 42 0.574306 4 H s - 45 0.574313 5 H s 48 -0.574313 6 H s - 41 0.557171 3 H s 44 -0.557171 4 H s - 47 -0.557178 5 H s 50 0.557179 6 H s - - Vector 136 Occ=0.000000D+00 E= 2.123352D+00 - MO Center= -2.9D+00, 4.3D-08, -1.3D-05, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.617358 1 C dzz 38 -0.617373 2 C dzz - 9 0.564426 1 C pz 28 -0.564436 2 C pz - 17 0.539552 1 C dyy 36 0.539563 2 C dyy - 2 0.444725 1 C s 21 0.444712 2 C s - 5 -0.315241 1 C pz 24 0.315225 2 C pz - - Vector 137 Occ=0.000000D+00 E= 2.157775D+00 - MO Center= 9.4D-01, -1.0D-06, -3.8D-04, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 23.018527 7 C s 79 -23.019161 8 C s - 63 -5.015816 7 C pz 82 -5.016018 8 C pz - 10 -4.159008 1 C s 29 4.159209 2 C s - 59 -2.337920 7 C pz 78 -2.337971 8 C pz - 94 2.339422 9 F s 113 2.339412 10 F s - - Vector 138 Occ=0.000000D+00 E= 2.182642D+00 - MO Center= 1.0D+00, -1.5D-05, -1.1D-05, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 1.189153 9 F s 113 -1.189221 10 F s - 132 -1.189333 11 F s 151 1.189319 12 F s - 58 -0.751205 7 C py 77 -0.751425 8 C py - 90 -0.548599 9 F s 109 0.548625 10 F s - 128 0.548663 11 F s 147 -0.548656 12 F s - - Vector 139 Occ=0.000000D+00 E= 2.196309D+00 - MO Center= 7.8D-01, 1.6D-05, 4.2D-04, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 1.901962 9 F s 113 1.901931 10 F s - 132 1.901024 11 F s 151 1.901050 12 F s - 60 1.699066 7 C s 79 1.690251 8 C s - 98 -1.526842 9 F s 117 -1.526837 10 F s - 136 -1.526232 11 F s 155 -1.526238 12 F s - - Vector 140 Occ=0.000000D+00 E= 2.255613D+00 - MO Center= 9.9D-01, -1.5D-06, -1.6D-05, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 0.794620 9 F dxy 122 -0.794621 10 F dxy - 141 -0.794637 11 F dxy 160 0.794636 12 F dxy - 66 0.766856 7 C dxz 85 -0.766946 8 C dxz - 104 0.332056 9 F dxz 123 0.332057 10 F dxz - 142 -0.332043 11 F dxz 161 -0.332041 12 F dxz - - Vector 141 Occ=0.000000D+00 E= 2.290688D+00 - MO Center= 1.0D+00, 1.8D-06, 5.8D-05, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 3.509930 7 C py 77 -3.509851 8 C py - 94 -2.129103 9 F s 113 2.129101 10 F s - 132 -2.128945 11 F s 151 2.128954 12 F s - 62 -0.636639 7 C py 81 0.636620 8 C py - 90 0.633694 9 F s 109 -0.633694 10 F s - - Vector 142 Occ=0.000000D+00 E= 2.313738D+00 - MO Center= -3.0D+00, 1.2D-07, 1.9D-05, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.915282 1 C s 29 -4.915268 2 C s - 60 -1.414650 7 C s 79 1.414644 8 C s - 6 -1.399693 1 C s 25 1.399677 2 C s - 13 -0.910598 1 C pz 32 -0.910603 2 C pz - 14 0.706124 1 C dxx 33 -0.706108 2 C dxx - - Vector 143 Occ=0.000000D+00 E= 2.360121D+00 - MO Center= 1.0D+00, 1.7D-06, -7.2D-05, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 1.070341 7 C dxy 84 1.070441 8 C dxy - 103 0.587153 9 F dxy 104 0.588149 9 F dxz - 122 0.587150 10 F dxy 123 -0.588148 10 F dxz - 141 0.587191 11 F dxy 142 0.588188 11 F dxz - 160 0.587192 12 F dxy 161 -0.588189 12 F dxz - - Vector 144 Occ=0.000000D+00 E= 2.386280D+00 - MO Center= -2.5D+00, 1.2D-08, 1.2D-05, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 2.135083 7 C s 75 -2.135043 8 C s - 16 -1.470130 1 C dxz 35 -1.470118 2 C dxz - 59 -1.203389 7 C pz 78 -1.203395 8 C pz - 60 -0.919061 7 C s 79 0.919054 8 C s - 10 0.776995 1 C s 29 -0.776992 2 C s - - Vector 145 Occ=0.000000D+00 E= 2.418532D+00 - MO Center= 4.6D-01, 1.2D-07, 2.8D-05, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 5.979144 7 C s 75 -5.979052 8 C s - 59 -3.930000 7 C pz 78 -3.930016 8 C pz - 60 2.886590 7 C s 79 -2.886605 8 C s - 63 -0.859489 7 C pz 82 -0.859500 8 C pz - 10 -0.815306 1 C s 29 0.815311 2 C s - - Vector 146 Occ=0.000000D+00 E= 2.654044D+00 - MO Center= 1.0D+00, -4.6D-05, 7.3D-05, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 1.316813 7 C dxy 84 -1.316729 8 C dxy - 103 0.562148 9 F dxy 122 0.562253 10 F dxy - 141 -0.562209 11 F dxy 160 -0.562105 12 F dxy - 104 0.533004 9 F dxz 123 -0.533020 10 F dxz - 142 -0.532978 11 F dxz 161 0.532963 12 F dxz - - Vector 147 Occ=0.000000D+00 E= 2.654898D+00 - MO Center= 9.9D-01, 4.6D-05, 4.7D-05, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 1.480793 7 C dxz 85 1.480747 8 C dxz - 60 -0.937109 7 C s 79 0.937113 8 C s - 10 0.744506 1 C s 29 -0.744501 2 C s - 103 0.651450 9 F dxy 122 -0.651360 10 F dxy - 141 0.651322 11 F dxy 160 -0.651413 12 F dxy - - Vector 148 Occ=0.000000D+00 E= 2.712437D+00 - MO Center= -3.0D+00, 3.8D-08, 1.2D-05, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.683040 1 C dyz 37 1.683022 2 C dyz - 12 -1.160604 1 C py 31 1.160598 2 C py - 41 0.823942 3 H s 44 -0.823943 4 H s - 47 0.823936 5 H s 50 -0.823936 6 H s - 39 -0.495002 3 H s 42 0.495002 4 H s - - Vector 149 Occ=0.000000D+00 E= 2.744277D+00 - MO Center= -3.0D+00, 2.6D-08, 9.7D-06, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.688916 1 C s 25 -2.688913 2 C s - 60 -2.602884 7 C s 79 2.602884 8 C s - 9 -1.574428 1 C pz 28 -1.574422 2 C pz - 19 1.155426 1 C dzz 38 -1.155415 2 C dzz - 5 -0.787625 1 C pz 24 -0.787629 2 C pz - - Vector 150 Occ=0.000000D+00 E= 2.771944D+00 - MO Center= 1.0D+00, 3.1D-07, -3.9D-05, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 1.614207 7 C s 75 1.614169 8 C s - 59 0.870492 7 C pz 78 -0.870568 8 C pz - 67 -0.619242 7 C dyy 86 -0.619279 8 C dyy - 94 -0.557138 9 F s 113 -0.557143 10 F s - 132 -0.557147 11 F s 151 -0.557153 12 F s - - Vector 151 Occ=0.000000D+00 E= 2.855472D+00 - MO Center= 1.0D+00, -1.4D-07, -8.6D-06, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 4.022237 7 C py 77 -4.022307 8 C py - 94 -1.633500 9 F s 113 1.633503 10 F s - 132 -1.633526 11 F s 151 1.633529 12 F s - 98 -1.511976 9 F s 117 1.511978 10 F s - 136 -1.512042 11 F s 155 1.512041 12 F s - - Vector 152 Occ=0.000000D+00 E= 3.098305D+00 - MO Center= 9.9D-01, -6.7D-06, -1.6D-04, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 2.142258 7 C s 75 2.142831 8 C s - 94 -1.672583 9 F s 113 -1.672586 10 F s - 132 -1.672816 11 F s 151 -1.672795 12 F s - 59 1.045494 7 C pz 78 -1.045651 8 C pz - 96 0.917149 9 F py 115 -0.917152 10 F py - - Vector 153 Occ=0.000000D+00 E= 3.129736D+00 - MO Center= 1.0D+00, 6.8D-06, -2.9D-05, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 1.394014 7 C py 77 1.394107 8 C py - 68 1.256969 7 C dyz 87 -1.257149 8 C dyz - 94 -1.194291 9 F s 113 1.194275 10 F s - 132 1.194312 11 F s 151 -1.194330 12 F s - 54 0.934321 7 C py 73 0.934340 8 C py - - Vector 154 Occ=0.000000D+00 E= 3.235134D+00 - MO Center= 1.0D+00, 1.1D-07, 4.5D-05, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 1.943437 7 C s 75 -1.943439 8 C s - 59 -1.874344 7 C pz 78 -1.874337 8 C pz - 69 -0.963282 7 C dzz 88 0.963254 8 C dzz - 67 0.904121 7 C dyy 86 -0.904080 8 C dyy - 106 -0.580882 9 F dyz 125 0.580884 10 F dyz - - Vector 155 Occ=0.000000D+00 E= 3.266477D+00 - MO Center= 1.0D+00, -3.1D-07, 1.6D-04, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 3.141982 7 C s 75 -3.141675 8 C s - 60 -2.586503 7 C s 79 2.586448 8 C s - 59 1.637520 7 C pz 78 1.637362 8 C pz - 94 -1.583076 9 F s 113 -1.583075 10 F s - 132 1.582833 11 F s 151 1.582830 12 F s - - Vector 156 Occ=0.000000D+00 E= 3.423695D+00 - MO Center= 1.0D+00, 7.0D-07, 6.1D-05, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 3.317062 7 C py 77 -3.316972 8 C py - 68 2.121018 7 C dyz 87 2.120925 8 C dyz - 98 -1.615817 9 F s 117 1.615816 10 F s - 136 -1.615758 11 F s 155 1.615760 12 F s - 94 -1.253559 9 F s 113 1.253560 10 F s - - Vector 157 Occ=0.000000D+00 E= 4.178114D+00 - MO Center= -2.9D+00, -4.0D-09, -1.1D-04, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 2.108648 1 C s 21 2.108948 2 C s - 17 -1.321760 1 C dyy 36 -1.321958 2 C dyy - 14 -1.300474 1 C dxx 33 -1.300670 2 C dxx - 19 -1.245452 1 C dzz 38 -1.245718 2 C dzz - 6 1.204730 1 C s 25 1.205078 2 C s - - Vector 158 Occ=0.000000D+00 E= 4.274504D+00 - MO Center= -3.0D+00, -1.5D-09, 1.1D-04, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 2.841480 7 C s 79 -2.841483 8 C s - 6 -2.241209 1 C s 25 2.241031 2 C s - 2 -1.959988 1 C s 21 1.959667 2 C s - 19 1.712833 1 C dzz 38 -1.712645 2 C dzz - 17 1.285819 1 C dyy 36 -1.285619 2 C dyy - - Vector 159 Occ=0.000000D+00 E= 4.312515D+00 - MO Center= 9.4D-01, -2.5D-09, -3.7D-05, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 1.846112 7 C s 71 1.846190 8 C s - 67 -1.570556 7 C dyy 86 -1.570660 8 C dyy - 69 -1.370056 7 C dzz 88 -1.370177 8 C dzz - 56 1.331148 7 C s 75 1.331263 8 C s - 64 -1.269741 7 C dxx 83 -1.269793 8 C dxx - - Vector 160 Occ=0.000000D+00 E= 4.731616D+00 - MO Center= 9.8D-01, -3.8D-09, 3.8D-05, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 7.829241 7 C s 79 -7.829230 8 C s - 56 -2.057051 7 C s 75 2.056982 8 C s - 69 1.901490 7 C dzz 88 -1.901406 8 C dzz - 10 -1.714960 1 C s 29 1.714948 2 C s - 67 1.671976 7 C dyy 86 -1.671879 8 C dyy - - Vector 161 Occ=0.000000D+00 E= 5.471110D+00 - MO Center= 1.0D+00, -2.4D-06, -1.3D-05, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 6.825445 9 F s 113 -6.825463 10 F s - 132 -6.825585 11 F s 151 6.825566 12 F s - 102 -1.939257 9 F dxx 121 1.939261 10 F dxx - 140 1.939286 11 F dxx 159 -1.939282 12 F dxx - 90 -1.866249 9 F s 109 1.866254 10 F s - - Vector 162 Occ=0.000000D+00 E= 5.662939D+00 - MO Center= 8.3D-01, 2.4D-06, -4.9D-05, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 7.683767 9 F s 113 7.683749 10 F s - 132 7.684067 11 F s 151 7.684080 12 F s - 98 -2.773469 9 F s 117 -2.773465 10 F s - 136 -2.773585 11 F s 155 -2.773588 12 F s - 60 2.754916 7 C s 79 2.756196 8 C s - - Vector 163 Occ=0.000000D+00 E= 6.042499D+00 - MO Center= 9.5D-01, -4.3D-07, 5.2D-05, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 31.217589 7 C s 79 -31.217483 8 C s - 94 7.798360 9 F s 113 7.798366 10 F s - 132 -7.798059 11 F s 151 -7.798055 12 F s - 63 -6.747226 7 C pz 82 -6.747206 8 C pz - 10 -5.058821 1 C s 29 5.058790 2 C s - - Vector 164 Occ=0.000000D+00 E= 6.793959D+00 - MO Center= 1.0D+00, 4.9D-07, 1.5D-05, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 9.740394 9 F s 113 -9.740391 10 F s - 132 9.740313 11 F s 151 -9.740318 12 F s - 58 -6.157235 7 C py 77 6.157227 8 C py - 90 -2.559480 9 F s 109 2.559480 10 F s - 128 -2.559459 11 F s 147 2.559460 12 F s - + 136 4.179486 11 F s 155 4.179496 12 F s + alpha - beta orbital overlaps ----------------------------- @@ -7736,8 +4136,8 @@ File balance: exchanges= 4 moved= 47 time= 0.0 -------------------------- Expectation value of S2: -------------------------- - = 0.0000 (Exact = 0.0000) - + = -0.0000 (Exact = 0.0000) + center of mass -------------- @@ -7745,47 +4145,59 @@ File balance: exchanges= 4 moved= 47 time= 0.0 moments of inertia (a.u.) ------------------ - 961.971679510199 0.000000000000 0.000000000000 - 0.000000000000 1869.987145426345 0.000000000000 - 0.000000000000 0.000000000000 1593.877051449344 - + 961.971679510201 0.000000000000 0.000000000000 + 0.000000000000 1869.987145426347 0.000000000000 + 0.000000000000 0.000000000000 1593.877051449346 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -32.000000 -32.000000 64.000000 - - 1 1 0 0 -0.050884 -0.025442 -0.025442 -0.000000 + + 1 1 0 0 -0.050884 -0.025442 -0.025442 0.000000 1 0 1 0 0.000005 0.000003 0.000003 0.000000 1 0 0 1 0.000349 0.000175 0.000175 0.000000 - + 2 2 0 0 -33.693980 -359.669164 -359.669164 685.644348 2 1 1 0 0.000006 0.000003 0.000003 0.000000 2 1 0 1 -0.000095 -0.000047 -0.000047 0.000000 2 0 2 0 -33.770039 -101.288504 -101.288504 168.806968 2 0 1 1 -0.000022 -0.000011 -0.000011 0.000000 2 0 0 2 -33.605389 -170.123374 -170.123374 306.641359 - - - Parallel integral file used 1061 records with 0 large values - Task times cpu: 8.0s wall: 8.0s - - +------------------------------------------------------------ +EAF file 0: "./cdft456.aoints.0" size=278396928 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 723 8 0 3901 3901 + data(b): 3.79e+08 4.19e+06 0.00e+00 2.05e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + Parallel integral file used 1060 records with 0 large values + + + Task times cpu: 37.8s wall: 41.5s + + NWChem Input Module ------------------- - - - + + + NWChem DFT Module ----------------- - - + + C2F4 C2H4 with displacement: 04.00 Angstroms - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -7798,7 +4210,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -7814,10 +4226,10 @@ File balance: exchanges= 4 moved= 47 time= 0.0 This is a Direct SCF calculation. AO basis - number of functions: 164 number of shells: 76 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- B3LYP Method XC Potential @@ -7826,7 +4238,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -7840,13 +4252,13 @@ File balance: exchanges= 4 moved= 47 time= 0.0 Grid pruning is: on Number of quadrature shells: 572 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -7855,19 +4267,19 @@ File balance: exchanges= 4 moved= 47 time= 0.0 dE on: start N/A start dE off: 2 iters N/A 50 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 + - Fragment Molecular Orbital Initial Guess ---------------------------------------- - + title C2F4 C2H4 with displacement: 04.00 Angstroms basis ao basis scftype dft @@ -7888,10 +4300,10 @@ File balance: exchanges= 4 moved= 47 time= 0.0 nopen 24 nvirtual 90 - + Fragment Molecular Orbital Initial Guess ---------------------------------------- - + title C2F4 C2H4 with displacement: 04.00 Angstroms basis ao basis scftype dft @@ -7912,347 +4324,295 @@ File balance: exchanges= 4 moved= 47 time= 0.0 nopen 24 nvirtual 90 - Time after variat. SCF: 9.8 - Time prior to 1st pass: 9.8 + Time after variat. SCF: 44.3 + Time prior to 1st pass: 44.3 - Kinetic energy = 562.113746850144 + Kinetic energy = 562.113746175478 - Local filesystem for scratch_dir Grid_pts file = ./cdft456.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 24 Max. recs in file = 3148738 + Max. records in memory = 46 Max. recs in file = 506625431 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.88 25877948 - Stack Space remaining (MW): 26.21 26212588 + Heap Space remaining (MW): 5.90 5895540 + Stack Space remaining (MW): 13.11 13105388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -549.6549125231 -9.20D+02 2.01D-02 2.87D+00 11.8 + d= 0,ls=0.0,diis 1 -549.6549124859 -9.20D+02 2.01D-02 2.87D+00 52.2 2.13D-02 2.87D+00 - Kinetic energy = 540.681068397546 + Kinetic energy = 540.681073160570 CDFT multipliers: - 1 0.0176849038 - 2 -0.0760799460 - 3 -0.0176849038 - 4 0.0760799460 + 1 0.0176850293 + 2 -0.0760799707 + 3 -0.0176850293 + 4 0.0760799707 iter = 12 - d= 0,ls=0.0,diis 2 -552.0773245172 -2.42D+00 9.54D-03 4.95D+00 13.8 + d= 0,ls=0.0,diis 2 -552.0773248632 -2.42D+00 9.54D-03 4.95D+00 60.1 4.45D-02 4.76D+00 - Kinetic energy = 550.965085734236 + Kinetic energy = 550.965087156954 CDFT multipliers: - 1 0.1189443769 - 2 -0.1048863851 - 3 -0.1189443769 - 4 0.1048863851 + 1 0.1189444091 + 2 -0.1048863864 + 3 -0.1189444091 + 4 0.1048863864 iter = 16 - d= 0,ls=0.0,diis 3 -553.6461805691 -1.57D+00 3.01D-03 3.36D-01 15.6 + d= 0,ls=0.0,diis 3 -553.6461805587 -1.57D+00 3.01D-03 3.36D-01 67.6 2.76D-02 3.35D-01 - Kinetic energy = 550.239658134217 + Kinetic energy = 550.239657154972 CDFT multipliers: - 1 0.1483356782 - 2 -0.1063669518 - 3 -0.1483356782 - 4 0.1063669518 + 1 0.1483356438 + 2 -0.1063669355 + 3 -0.1483356438 + 4 0.1063669355 iter = 10 - d= 0,ls=0.0,diis 4 -553.7691075039 -1.23D-01 1.14D-03 1.94D-02 17.2 + d= 0,ls=0.0,diis 4 -553.7691075435 -1.23D-01 1.14D-03 1.94D-02 74.6 1.25D-02 1.96D-02 - Kinetic energy = 549.617897662769 + Kinetic energy = 549.617897504210 CDFT multipliers: - 1 0.1369600073 - 2 -0.1067682280 - 3 -0.1369600073 - 4 0.1067682280 + 1 0.1369600063 + 2 -0.1067682275 + 3 -0.1369600063 + 4 0.1067682275 iter = 3 - d= 0,ls=0.0,diis 5 -553.7765901533 -7.48D-03 2.94D-04 3.06D-03 18.9 + d= 0,ls=0.0,diis 5 -553.7765901575 -7.48D-03 2.94D-04 3.06D-03 81.5 1.23D-02 2.77D-03 - Kinetic energy = 549.857699431145 + Kinetic energy = 549.857699450088 CDFT multipliers: - 1 0.1404727881 - 2 -0.1090845853 - 3 -0.1404727881 - 4 0.1090845853 + 1 0.1404727857 + 2 -0.1090845840 + 3 -0.1404727857 + 4 0.1090845840 iter = 3 - d= 0,ls=0.0,diis 6 -553.7776452548 -1.06D-03 1.24D-04 6.50D-04 20.5 + d= 0,ls=0.0,diis 6 -553.7776452578 -1.06D-03 1.24D-04 6.50D-04 88.5 7.52D-03 6.40D-04 - Kinetic energy = 549.832777110413 + Kinetic energy = 549.832777156577 CDFT multipliers: - 1 0.1412463553 - 2 -0.1100686984 - 3 -0.1412463553 - 4 0.1100686984 + 1 0.1412463547 + 2 -0.1100686981 + 3 -0.1412463547 + 4 0.1100686981 iter = 3 - d= 0,ls=0.0,diis 7 -553.7778697125 -2.24D-04 6.22D-05 6.25D-05 22.2 + d= 0,ls=0.0,diis 7 -553.7778697156 -2.24D-04 6.22D-05 6.25D-05 95.5 4.65D-03 7.34D-05 - Kinetic energy = 549.817999716690 + Kinetic energy = 549.817999708009 CDFT multipliers: - 1 0.1413129272 - 2 -0.1106044943 - 3 -0.1413129272 - 4 0.1106044943 + 1 0.1413129265 + 2 -0.1106044935 + 3 -0.1413129265 + 4 0.1106044935 iter = 3 - d= 0,ls=0.0,diis 8 -553.7779137240 -4.40D-05 3.14D-05 1.91D-05 23.9 + d= 0,ls=0.0,diis 8 -553.7779137270 -4.40D-05 3.14D-05 1.91D-05 102.6 2.71D-03 2.20D-05 - Kinetic energy = 549.816332679389 + Kinetic energy = 549.816332659994 CDFT multipliers: - 1 0.1414316053 - 2 -0.1109405510 - 3 -0.1414316053 - 4 0.1109405510 + 1 0.1414316048 + 2 -0.1109405505 + 3 -0.1414316048 + 4 0.1109405505 iter = 3 - d= 0,ls=0.0,diis 9 -553.7779368796 -2.32D-05 3.45D-05 3.22D-06 25.5 + d= 0,ls=0.0,diis 9 -553.7779368825 -2.32D-05 3.45D-05 3.22D-06 109.5 8.62D-04 3.32D-06 - Kinetic energy = 549.818112982523 + Kinetic energy = 549.818112982652 CDFT multipliers: - 1 0.1416787829 - 2 -0.1113555206 - 3 -0.1416787829 - 4 0.1113555206 + 1 0.1416787826 + 2 -0.1113555201 + 3 -0.1416787826 + 4 0.1113555201 iter = 2 - d= 0,ls=0.0,diis 10 -553.7779541462 -1.73D-05 3.56D-05 7.87D-07 27.1 + d= 0,ls=0.0,diis 10 -553.7779541491 -1.73D-05 3.56D-05 7.87D-07 116.4 1.46D-03 1.04D-06 - Kinetic energy = 549.816684161895 + Kinetic energy = 549.816684153474 CDFT multipliers: - 1 0.1418082485 - 2 -0.1116098645 - 3 -0.1418082485 - 4 0.1116098645 + 1 0.1418082482 + 2 -0.1116098639 + 3 -0.1418082482 + 4 0.1116098639 iter = 2 - d= 0,ls=0.0,diis 11 -553.7779668484 -1.27D-05 3.19D-05 8.24D-07 28.7 + d= 0,ls=0.0,diis 11 -553.7779668513 -1.27D-05 3.19D-05 8.24D-07 123.3 1.39D-03 9.28D-07 - Kinetic energy = 549.816312661759 + Kinetic energy = 549.816312654276 CDFT multipliers: - 1 0.1418535083 - 2 -0.1117460430 - 3 -0.1418535083 - 4 0.1117460430 + 1 0.1418535081 + 2 -0.1117460422 + 3 -0.1418535081 + 4 0.1117460422 iter = 2 - d= 0,ls=0.0,diis 12 -553.7779753890 -8.54D-06 8.00D-05 3.91D-07 30.3 + d= 0,ls=0.0,diis 12 -553.7779753919 -8.54D-06 8.00D-05 3.91D-07 130.2 4.06D-03 4.50D-07 - Kinetic energy = 549.817106272563 + Kinetic energy = 549.817106276159 CDFT multipliers: - 1 0.1418710504 - 2 -0.1118926456 - 3 -0.1418710504 - 4 0.1118926456 + 1 0.1418710502 + 2 -0.1118926449 + 3 -0.1418710502 + 4 0.1118926449 iter = 2 - d= 0,ls=0.0,diis 13 -553.7779882272 -1.28D-05 2.33D-05 1.87D-07 32.0 + d= 0,ls=0.0,diis 13 -553.7779882301 -1.28D-05 2.33D-05 1.87D-07 137.2 1.39D-03 1.77D-07 - Kinetic energy = 549.815946736398 + Kinetic energy = 549.815946734280 CDFT multipliers: - 1 0.1418581174 - 2 -0.1118453530 - 3 -0.1418581174 - 4 0.1118453530 + 1 0.1418581173 + 2 -0.1118453525 + 3 -0.1418581173 + 4 0.1118453525 iter = 2 - d= 0,ls=0.0,diis 14 -553.7779899098 -1.68D-06 2.26D-05 4.14D-08 33.6 + d= 0,ls=0.0,diis 14 -553.7779899127 -1.68D-06 2.26D-05 4.14D-08 144.1 1.49D-03 4.53D-08 - Kinetic energy = 549.815466731489 + Kinetic energy = 549.815466728675 CDFT multipliers: - 1 0.1418291261 - 2 -0.1118081575 - 3 -0.1418291261 - 4 0.1118081575 + 1 0.1418291260 + 2 -0.1118081568 + 3 -0.1418291260 + 4 0.1118081568 iter = 2 - d= 0,ls=0.0,diis 15 -553.7779907106 -8.01D-07 6.05D-06 1.78D-08 35.2 + d= 0,ls=0.0,diis 15 -553.7779907135 -8.01D-07 6.05D-06 1.78D-08 151.0 5.08D-04 1.36D-08 - Kinetic energy = 549.815886487945 + Kinetic energy = 549.815886484231 CDFT multipliers: - 1 0.1418216898 - 2 -0.1117962462 - 3 -0.1418216898 - 4 0.1117962462 + 1 0.1418216896 + 2 -0.1117962456 + 3 -0.1418216896 + 4 0.1117962456 iter = 2 - d= 0,ls=0.0,diis 16 -553.7779907955 -8.48D-08 2.14D-06 3.54D-09 36.8 + d= 0,ls=0.0,diis 16 -553.7779907984 -8.48D-08 2.14D-06 3.54D-09 157.9 2.52D-04 3.70D-09 - Kinetic energy = 549.815519386652 + Kinetic energy = 549.815519384623 CDFT multipliers: - 1 0.1418177105 - 2 -0.1117841643 - 3 -0.1418177105 - 4 0.1117841643 + 1 0.1418177103 + 2 -0.1117841637 + 3 -0.1418177103 + 4 0.1117841637 iter = 1 - d= 0,ls=0.0,diis 17 -553.7779909849 -1.89D-07 1.80D-06 1.50D-09 38.4 + d= 0,ls=0.0,diis 17 -553.7779909878 -1.89D-07 1.80D-06 1.50D-09 164.8 1.79D-04 1.42D-09 - Kinetic energy = 549.815587306952 + Kinetic energy = 549.815587302539 CDFT multipliers: - 1 0.1418174076 - 2 -0.1117836268 - 3 -0.1418174076 - 4 0.1117836268 + 1 0.1418174074 + 2 -0.1117836263 + 3 -0.1418174074 + 4 0.1117836263 iter = 1 - d= 0,ls=0.0,diis 18 -553.7779909822 2.71D-09 9.61D-07 4.07D-10 40.0 + d= 0,ls=0.0,diis 18 -553.7779909851 2.72D-09 9.61D-07 4.07D-10 171.7 8.11D-05 5.27D-10 - Kinetic energy = 549.815660353825 + Kinetic energy = 549.815660350844 CDFT multipliers: - 1 0.1418172052 - 2 -0.1117849680 - 3 -0.1418172052 - 4 0.1117849680 + 1 0.1418172051 + 2 -0.1117849675 + 3 -0.1418172051 + 4 0.1117849675 iter = 2 - d= 0,ls=0.0,diis 19 -553.7779908253 1.57D-07 5.59D-07 2.32D-10 41.6 + d= 0,ls=0.0,diis 19 -553.7779908282 1.57D-07 5.59D-07 2.32D-10 178.6 2.45D-05 2.57D-10 - Kinetic energy = 549.815584534673 + Kinetic energy = 549.815584531641 CDFT multipliers: - 1 0.1418189585 - 2 -0.1117873281 - 3 -0.1418189585 - 4 0.1117873281 + 1 0.1418189584 + 2 -0.1117873275 + 3 -0.1418189584 + 4 0.1117873275 iter = 1 - d= 0,ls=0.0,diis 20 -553.7779906487 1.77D-07 8.53D-07 1.55D-10 43.2 + d= 0,ls=0.0,diis 20 -553.7779906516 1.77D-07 8.53D-07 1.55D-10 185.5 5.46D-05 1.84D-10 - Kinetic energy = 549.815611340076 + Kinetic energy = 549.815611336519 CDFT multipliers: - 1 0.1418182416 - 2 -0.1117874087 - 3 -0.1418182416 - 4 0.1117874087 + 1 0.1418182415 + 2 -0.1117874081 + 3 -0.1418182415 + 4 0.1117874081 iter = 2 - d= 0,ls=0.0,diis 21 -553.7779908292 -1.81D-07 2.69D-07 6.59D-11 44.8 + d= 0,ls=0.0,diis 21 -553.7779908321 -1.81D-07 2.69D-07 6.59D-11 192.4 6.65D-06 6.07D-11 - Kinetic energy = 549.815620189206 + Kinetic energy = 549.815620185632 CDFT final multipliers - 1 0.1418185738 - 2 -0.1117875398 - 3 -0.1418185738 - 4 0.1117875398 + 1 0.1418185737 + 2 -0.1117875392 + 3 -0.1418185737 + 4 0.1117875392 - Total DFT energy = -553.777990829529 - One electron energy = -1498.511831677354 - Coulomb energy = 639.154619345784 - Exchange-Corr. energy = -64.741094160405 + Total DFT energy = -553.777990832392 + One electron energy = -1498.511831680608 + Coulomb energy = 639.154619349609 + Exchange-Corr. energy = -64.741094163839 Nuclear repulsion energy = 370.320315662446 - Numeric. integr. density = 64.000037269154 + Numeric. integr. density = 64.000037274841 + + Total iterative time = 154.9s - Total iterative time = 36.5s - DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-2.475212D+01 - MO Center= 1.0D+00, 1.0D+00, 3.6D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.693858 9 F s 146 -0.677379 12 F s - 108 0.155276 10 F s 127 -0.144687 11 F s - - Vector 2 Occ=1.000000D+00 E=-2.475212D+01 - MO Center= 1.0D+00, 8.6D-01, -1.8D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 146 0.679226 12 F s 89 0.643281 9 F s - 108 0.269320 10 F s 127 0.194047 11 F s - - Vector 3 Occ=1.000000D+00 E=-2.475212D+01 - MO Center= 1.0D+00, -9.9D-01, 1.0D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.699715 10 F s 127 -0.668262 11 F s - 89 -0.197733 9 F s 146 0.100750 12 F s - - Vector 4 Occ=1.000000D+00 E=-2.475211D+01 - MO Center= 1.0D+00, -8.7D-01, -1.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 0.692957 11 F s 108 0.631750 10 F s - 146 -0.234544 12 F s 89 -0.225845 9 F s - - Vector 5 Occ=1.000000D+00 E=-1.040966D+01 - MO Center= -3.0D+00, 1.2D-09, -1.1D-05, r^2= 4.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.701747 1 C s 20 0.701759 2 C s - 2 0.035646 1 C s 21 0.035646 2 C s - - Vector 6 Occ=1.000000D+00 E=-1.040870D+01 - MO Center= -3.0D+00, 1.2D-09, 1.1D-05, r^2= 4.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.702066 1 C s 20 -0.702054 2 C s - 2 0.036124 1 C s 21 -0.036123 2 C s - - Vector 7 Occ=1.000000D+00 E=-1.035837D+01 - MO Center= 1.0D+00, 3.8D-09, -4.9D-04, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.701920 7 C s 70 0.702436 8 C s - 52 0.034518 7 C s 71 0.034544 8 C s - + Vector 8 Occ=1.000000D+00 E=-1.035744D+01 MO Center= 1.0D+00, 3.7D-09, 4.9D-04, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.702755 7 C s 70 -0.702239 8 C s - 52 0.035240 7 C s 71 -0.035215 8 C s - + Vector 9 Occ=1.000000D+00 E=-1.299692D+00 - MO Center= 1.0D+00, 1.3D-04, 9.0D-05, r^2= 2.8D+00 + MO Center= 1.0D+00, 1.3D-04, 8.9D-05, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 90 0.236630 9 F s 109 0.236596 10 F s 128 0.236578 11 F s 147 0.236614 12 F s 94 0.212462 9 F s 113 0.212432 10 F s 132 0.212416 11 F s 151 0.212447 12 F s - 52 0.131192 7 C s 71 0.131184 8 C s - + Vector 10 Occ=1.000000D+00 E=-1.285798D+00 MO Center= 1.0D+00, 1.4D-04, -8.9D-05, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.244490 7 C s 79 -0.244492 8 C s 90 0.244189 9 F s 109 0.244152 10 F s - 128 -0.244168 11 F s 147 -0.244207 12 F s + 128 -0.244168 11 F s 147 -0.244206 12 F s 94 0.219513 9 F s 113 0.219476 10 F s 132 -0.219490 11 F s 151 -0.219529 12 F s - + Vector 11 Occ=1.000000D+00 E=-1.244014D+00 MO Center= 1.0D+00, -1.3D-04, 1.1D-04, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -8261,18 +4621,16 @@ File balance: exchanges= 4 moved= 47 time= 0.0 128 -0.259094 11 F s 147 0.259061 12 F s 94 0.225218 9 F s 113 -0.225245 10 F s 132 -0.225223 11 F s 151 0.225194 12 F s - 54 0.112904 7 C py 73 0.112895 8 C py - + Vector 12 Occ=1.000000D+00 E=-1.233501D+00 MO Center= 1.0D+00, -1.4D-04, -1.1D-04, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.262025 9 F s 113 -0.262055 10 F s - 132 0.262076 11 F s 151 -0.262044 12 F s + 132 0.262075 11 F s 151 -0.262044 12 F s 90 0.258241 9 F s 109 -0.258276 10 F s 128 0.258300 11 F s 147 -0.258264 12 F s - 89 -0.115998 9 F s 108 0.116014 10 F s - + Vector 13 Occ=1.000000D+00 E=-9.830535D-01 MO Center= -3.0D+00, 1.6D-06, 1.7D-07, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -8280,9 +4638,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 2 0.327815 1 C s 21 0.327815 2 C s 6 0.238051 1 C s 25 0.238051 2 C s 1 -0.163059 1 C s 20 -0.163059 2 C s - 5 -0.137040 1 C pz 24 0.137040 2 C pz - 39 0.070377 3 H s 42 0.070377 4 H s - + Vector 14 Occ=1.000000D+00 E=-7.947177D-01 MO Center= 9.9D-01, 1.4D-05, 4.1D-06, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -8290,9 +4646,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 52 0.293452 7 C s 71 0.293451 8 C s 56 0.210062 7 C s 75 0.210060 8 C s 55 -0.204594 7 C pz 74 0.204594 8 C pz - 51 -0.141528 7 C s 70 -0.141528 8 C s - 94 -0.122505 9 F s 113 -0.122502 10 F s - + Vector 15 Occ=1.000000D+00 E=-7.592648D-01 MO Center= -3.0D+00, 3.3D-06, 3.5D-07, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -8300,9 +4654,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 6 0.321620 1 C s 25 -0.321620 2 C s 2 0.273586 1 C s 21 -0.273586 2 C s 5 0.178872 1 C pz 24 0.178872 2 C pz - 60 -0.147721 7 C s 79 0.147721 8 C s - 39 0.140635 3 H s 42 0.140634 4 H s - + Vector 16 Occ=1.000000D+00 E=-6.532945D-01 MO Center= 1.0D+00, 7.8D-05, 1.8D-05, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -8312,27 +4664,19 @@ File balance: exchanges= 4 moved= 47 time= 0.0 130 0.234184 11 F py 149 -0.234204 12 F py 52 -0.194098 7 C s 71 0.194099 8 C s 56 -0.173781 7 C s 75 0.173782 8 C s - + Vector 17 Occ=1.000000D+00 E=-6.501227D-01 - MO Center= -3.0D+00, 5.2D-06, 3.5D-07, r^2= 1.7D+00 + MO Center= -3.0D+00, 5.2D-06, 3.4D-07, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.366538 1 C py 23 0.366538 2 C py - 8 0.147173 1 C py 27 0.147173 2 C py - 39 0.147558 3 H s 42 -0.147556 4 H s - 45 -0.147556 5 H s 48 0.147558 6 H s - 40 0.052329 3 H s 43 -0.052326 4 H s - + Vector 18 Occ=1.000000D+00 E=-6.134878D-01 MO Center= -3.0D+00, -4.8D-06, -3.6D-07, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.431398 1 C pz 24 -0.431398 2 C pz - 39 0.129506 3 H s 42 0.129509 4 H s - 45 0.129509 5 H s 48 0.129506 6 H s - 9 0.127210 1 C pz 28 -0.127210 2 C pz - 40 0.073543 3 H s 43 0.073542 4 H s - + Vector 19 Occ=1.000000D+00 E=-6.082471D-01 MO Center= 1.0D+00, 4.0D-04, -1.9D-05, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -8340,9 +4684,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 55 0.287664 7 C pz 74 -0.287666 8 C pz 92 -0.257696 9 F py 111 0.257572 10 F py 130 0.257575 11 F py 149 -0.257700 12 F py - 96 -0.137870 9 F py 115 0.137807 10 F py - 134 0.137809 11 F py 153 -0.137872 12 F py - + Vector 20 Occ=1.000000D+00 E=-6.022076D-01 MO Center= 1.0D+00, -3.7D-04, 3.0D-05, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -8352,19 +4694,19 @@ File balance: exchanges= 4 moved= 47 time= 0.0 131 -0.211716 11 F pz 150 0.211727 12 F pz 92 -0.170488 9 F py 111 -0.170660 10 F py 130 -0.170657 11 F py 149 -0.170482 12 F py - + Vector 21 Occ=1.000000D+00 E=-5.592808D-01 MO Center= 1.0D+00, -6.0D-05, -2.9D-05, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 0.228552 7 C py 73 -0.228559 8 C py + 54 0.228552 7 C py 73 -0.228558 8 C py 92 -0.217173 9 F py 111 -0.217192 10 F py 130 0.217197 11 F py 149 0.217176 12 F py 93 -0.209833 9 F pz 112 0.209832 10 F pz 131 0.209836 11 F pz 150 -0.209838 12 F pz - + Vector 22 Occ=1.000000D+00 E=-5.469414D-01 - MO Center= 9.7D-01, 7.3D-05, 4.1D-05, r^2= 2.8D+00 + MO Center= 9.7D-01, 7.2D-05, 4.1D-05, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 0.257935 9 F px 110 0.257909 10 F px @@ -8372,17 +4714,16 @@ File balance: exchanges= 4 moved= 47 time= 0.0 53 0.241715 7 C px 72 0.241709 8 C px 95 0.155991 9 F px 114 0.155974 10 F px 133 0.155968 11 F px 152 0.155985 12 F px - + Vector 23 Occ=1.000000D+00 E=-5.223520D-01 - MO Center= -3.0D+00, -1.6D-06, -1.5D-07, r^2= 2.2D+00 + MO Center= -3.0D+00, -1.7D-06, -1.4D-07, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.348806 1 C py 23 -0.348806 2 C py 8 0.195892 1 C py 27 -0.195892 2 C py 39 0.193065 3 H s 42 -0.193066 4 H s 45 0.193066 5 H s 48 -0.193066 6 H s - 40 0.109657 3 H s 43 -0.109654 4 H s - + Vector 24 Occ=1.000000D+00 E=-5.040218D-01 MO Center= 9.9D-01, 1.5D-04, -3.8D-05, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -8392,16 +4733,14 @@ File balance: exchanges= 4 moved= 47 time= 0.0 95 0.188587 9 F px 114 0.188556 10 F px 133 -0.188560 11 F px 152 -0.188593 12 F px 60 -0.176614 7 C s 79 0.176617 8 C s - + Vector 25 Occ=1.000000D+00 E=-4.986804D-01 MO Center= -3.0D+00, 1.2D-06, -1.4D-06, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.442642 1 C px 22 0.442642 2 C px 7 0.237601 1 C px 26 0.237600 2 C px - 16 -0.046983 1 C dxz 35 0.046983 2 C dxz - 10 -0.032811 1 C s 29 -0.032813 2 C s - + Vector 26 Occ=1.000000D+00 E=-4.763154D-01 MO Center= 1.0D+00, 1.3D-04, 3.7D-05, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -8411,27 +4750,25 @@ File balance: exchanges= 4 moved= 47 time= 0.0 60 -0.203236 7 C s 79 0.203237 8 C s 97 0.187985 9 F pz 116 0.187965 10 F pz 135 0.187959 11 F pz 154 0.187979 12 F pz - + Vector 27 Occ=1.000000D+00 E=-4.557615D-01 MO Center= 9.9D-01, -5.8D-05, 3.1D-04, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 0.336213 9 F px 110 -0.336228 10 F px + 91 0.336212 9 F px 110 -0.336228 10 F px 129 -0.336151 11 F px 148 0.336134 12 F px 95 0.211354 9 F px 114 -0.211362 10 F px 133 -0.211313 11 F px 152 0.211304 12 F px - 99 0.050473 9 F px 118 -0.050472 10 F px - + Vector 28 Occ=1.000000D+00 E=-4.494073D-01 MO Center= 1.0D+00, -1.5D-04, -3.2D-04, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 0.340738 9 F px 110 -0.340783 10 F px + 91 0.340739 9 F px 110 -0.340783 10 F px 129 0.340861 11 F px 148 -0.340816 12 F px - 95 0.215881 9 F px 114 -0.215908 10 F px + 95 0.215882 9 F px 114 -0.215908 10 F px 133 0.215957 11 F px 152 -0.215930 12 F px - 99 0.044243 9 F px 118 -0.044245 10 F px - + Vector 29 Occ=1.000000D+00 E=-4.447225D-01 MO Center= 1.0D+00, 7.1D-04, 7.5D-05, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -8440,18 +4777,18 @@ File balance: exchanges= 4 moved= 47 time= 0.0 130 0.274005 11 F py 149 0.274034 12 F py 93 -0.202355 9 F pz 112 0.202026 10 F pz 131 -0.202015 11 F pz 150 0.202341 12 F pz - 96 0.170841 9 F py 115 0.170817 10 F py - + 96 0.170840 9 F py 115 0.170817 10 F py + Vector 30 Occ=1.000000D+00 E=-4.396592D-01 MO Center= 1.0D+00, -7.5D-04, -3.9D-05, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 0.313233 9 F pz 112 0.313452 10 F pz + 93 0.313234 9 F pz 112 0.313452 10 F pz 131 -0.313460 11 F pz 150 -0.313246 12 F pz 97 0.197222 9 F pz 116 0.197361 10 F pz 135 -0.197365 11 F pz 154 -0.197230 12 F pz 55 -0.192257 7 C pz 74 0.192256 8 C pz - + Vector 31 Occ=1.000000D+00 E=-4.246749D-01 MO Center= 1.0D+00, -1.5D-04, -7.2D-05, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -8461,7 +4798,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 92 0.248088 9 F py 111 0.248108 10 F py 130 -0.248124 11 F py 149 -0.248102 12 F py 97 -0.160440 9 F pz 116 0.160463 10 F pz - + Vector 32 Occ=1.000000D+00 E=-2.478602D-01 MO Center= 9.8D-01, -1.2D-05, 8.3D-06, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -8471,7 +4808,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 91 -0.226899 9 F px 110 -0.226906 10 F px 129 -0.226904 11 F px 148 -0.226897 12 F px 95 -0.161395 9 F px 114 -0.161399 10 F px - + Vector 33 Occ=0.000000D+00 E=-1.924547D-01 MO Center= -3.0D+00, 3.7D-07, -5.1D-07, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -8479,9 +4816,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 7 0.486856 1 C px 26 -0.486857 2 C px 3 0.481549 1 C px 22 -0.481550 2 C px 11 0.216901 1 C px 30 -0.216900 2 C px - 10 -0.139037 1 C s 29 0.139037 2 C s - 60 -0.064618 7 C s 79 0.064618 8 C s - + Vector 34 Occ=0.000000D+00 E=-5.653408D-02 MO Center= -3.5D+00, 2.3D-04, 2.5D-05, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -8491,57 +4826,57 @@ File balance: exchanges= 4 moved= 47 time= 0.0 47 -0.556756 5 H s 50 -0.556859 6 H s 6 0.549675 1 C s 25 0.549663 2 C s 13 0.319153 1 C pz 32 -0.319150 2 C pz - + Vector 35 Occ=0.000000D+00 E=-3.084231D-02 MO Center= -2.9D+00, -1.7D-04, 1.6D-05, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.921918 3 H s 44 -0.921952 4 H s + 41 0.921917 3 H s 44 -0.921951 4 H s 47 -0.921920 5 H s 50 0.921895 6 H s 40 0.400985 3 H s 43 -0.401008 4 H s - 46 -0.401003 5 H s 49 0.400983 6 H s + 46 -0.401003 5 H s 49 0.400984 6 H s 8 -0.332775 1 C py 27 -0.332771 2 C py - + Vector 36 Occ=0.000000D+00 E=-2.562105D-02 MO Center= -3.1D+00, 8.1D-05, 7.7D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.557527 1 C s 29 -1.557542 2 C s + 10 1.557528 1 C s 29 -1.557542 2 C s 60 1.408725 7 C s 79 -1.408741 8 C s 6 0.843241 1 C s 25 -0.843255 2 C s 41 -0.819422 3 H s 44 -0.819298 4 H s 47 0.819314 5 H s 50 0.819428 6 H s - + Vector 37 Occ=0.000000D+00 E= 1.609353D-03 MO Center= -4.4D-01, 3.3D-04, 1.4D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.941323 7 C s 79 0.942336 8 C s - 63 0.468394 7 C pz 82 -0.468060 8 C pz + 60 0.941324 7 C s 79 0.942335 8 C s + 63 0.468393 7 C pz 82 -0.468061 8 C pz 98 -0.412672 9 F s 117 -0.412533 10 F s 136 -0.412516 11 F s 155 -0.412655 12 F s 56 0.280327 7 C s 75 0.280310 8 C s - + Vector 38 Occ=0.000000D+00 E= 1.087268D-02 MO Center= -3.5D+00, 3.7D-05, 1.7D-05, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.401415 1 C s 29 1.401386 2 C s - 60 1.340661 7 C s 79 1.341079 8 C s + 60 1.340661 7 C s 79 1.341078 8 C s 41 -0.807168 3 H s 44 -0.807180 4 H s 47 -0.807164 5 H s 50 -0.807157 6 H s 11 -0.775084 1 C px 30 -0.775087 2 C px - + Vector 39 Occ=0.000000D+00 E= 2.428158D-02 MO Center= -8.0D-02, 1.4D-04, -1.8D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 12.121813 7 C s 79 -12.121721 8 C s - 63 -4.006312 7 C pz 82 -4.006213 8 C pz - 10 -2.939382 1 C s 29 2.939478 2 C s - 13 0.736774 1 C pz 32 0.736768 2 C pz - 11 -0.664320 1 C px 30 0.664316 2 C px - + 60 12.121802 7 C s 79 -12.121711 8 C s + 63 -4.006310 7 C pz 82 -4.006211 8 C pz + 10 -2.939379 1 C s 29 2.939475 2 C s + 13 0.736774 1 C pz 32 0.736767 2 C pz + 11 -0.664320 1 C px 30 0.664315 2 C px + Vector 40 Occ=0.000000D+00 E= 2.504320D-02 MO Center= 7.4D-01, -2.6D-04, 4.8D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -8549,169 +4884,168 @@ File balance: exchanges= 4 moved= 47 time= 0.0 62 0.838507 7 C py 81 0.838385 8 C py 98 -0.596579 9 F s 117 0.596749 10 F s 136 0.596735 11 F s 155 -0.596536 12 F s - 58 0.338789 7 C py 77 0.338776 8 C py + 58 0.338788 7 C py 77 0.338776 8 C py 101 0.189238 9 F pz 120 -0.189242 10 F pz - - Vector 41 Occ=0.000000D+00 E= 3.048638D-02 + + Vector 41 Occ=0.000000D+00 E= 3.048636D-02 MO Center= -2.7D+00, -2.6D-05, -1.6D-05, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 3.210353 3 H s 44 -3.210167 4 H s - 47 3.210137 5 H s 50 -3.210322 6 H s - 12 -1.730894 1 C py 31 1.730882 2 C py + 41 3.210356 3 H s 44 -3.210170 4 H s + 47 3.210141 5 H s 50 -3.210326 6 H s + 12 -1.730898 1 C py 31 1.730887 2 C py 62 0.552334 7 C py 81 -0.552387 8 C py - 8 -0.387819 1 C py 27 0.387817 2 C py - + 8 -0.387820 1 C py 27 0.387817 2 C py + Vector 42 Occ=0.000000D+00 E= 3.302963D-02 MO Center= -2.7D+00, -8.4D-06, -6.9D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.449770 1 C pz 32 -1.449616 2 C pz - 10 0.335376 1 C s 29 0.335846 2 C s + 10 0.335376 1 C s 29 0.335845 2 C s 6 0.286821 1 C s 25 0.286819 2 C s 63 0.233649 7 C pz 82 -0.233837 8 C pz - 5 -0.112906 1 C pz 24 0.112908 2 C pz - + Vector 43 Occ=0.000000D+00 E= 3.940302D-02 MO Center= 1.0D+00, -3.4D-07, -1.1D-05, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 5.895648 7 C s 79 -5.895574 8 C s - 63 -1.686202 7 C pz 82 -1.686187 8 C pz - 61 -0.633569 7 C px 80 0.633542 8 C px + 60 5.895643 7 C s 79 -5.895569 8 C s + 63 -1.686201 7 C pz 82 -1.686186 8 C pz + 61 -0.633569 7 C px 80 0.633541 8 C px 57 -0.538326 7 C px 76 0.538337 8 C px 53 -0.502654 7 C px 72 0.502665 8 C px - + Vector 44 Occ=0.000000D+00 E= 5.381108D-02 MO Center= 1.1D+00, 2.9D-05, 2.0D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.127396 1 C s 29 1.127493 2 C s - 63 -0.981564 7 C pz 82 0.981683 8 C pz - 61 -0.707147 7 C px 80 -0.707030 8 C px + 63 -0.981565 7 C pz 82 0.981683 8 C pz + 61 -0.707147 7 C px 80 -0.707031 8 C px 41 -0.575554 3 H s 44 -0.575458 4 H s 47 -0.575443 5 H s 50 -0.575538 6 H s - + Vector 45 Occ=0.000000D+00 E= 7.725704D-02 MO Center= 5.5D-01, 1.5D-04, -4.6D-06, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 3.793173 7 C py 81 -3.793173 8 C py - 98 -0.873840 9 F s 117 0.873509 10 F s + 98 -0.873841 9 F s 117 0.873509 10 F s 136 -0.873512 11 F s 155 0.873842 12 F s - 12 -0.823698 1 C py 31 0.823684 2 C py + 12 -0.823698 1 C py 31 0.823683 2 C py 41 -0.354732 3 H s 44 0.355110 4 H s - + Vector 46 Occ=0.000000D+00 E= 8.132469D-02 MO Center= -2.2D+00, -1.7D-04, -3.8D-05, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 4.669034 7 C s 79 -4.669034 8 C s - 10 3.957898 1 C s 29 -3.957873 2 C s + 60 4.669023 7 C s 79 -4.669023 8 C s + 10 3.957891 1 C s 29 -3.957867 2 C s 11 -2.065088 1 C px 30 2.065083 2 C px - 13 -1.572966 1 C pz 32 -1.572937 2 C pz + 13 -1.572963 1 C pz 32 -1.572934 2 C pz 6 0.709295 1 C s 25 -0.709296 2 C s - + Vector 47 Occ=0.000000D+00 E= 8.238392D-02 - MO Center= -3.1D+00, 4.9D-04, -2.1D-06, r^2= 1.1D+01 + MO Center= -3.1D+00, 4.9D-04, -2.3D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.541480 3 H s 44 -1.540996 4 H s - 47 -1.540981 5 H s 50 1.541462 6 H s + 41 1.541479 3 H s 44 -1.540994 4 H s + 47 -1.540982 5 H s 50 1.541463 6 H s 40 -0.897468 3 H s 43 0.897382 4 H s 46 0.897380 5 H s 49 -0.897461 6 H s 8 0.605052 1 C py 27 0.605044 2 C py - + Vector 48 Occ=0.000000D+00 E= 8.504348D-02 MO Center= 1.1D+00, -1.9D-04, 6.0D-05, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 1.946173 7 C pz 82 -1.944991 8 C pz - 10 -1.124119 1 C s 29 -1.120353 2 C s - 13 -0.842840 1 C pz 32 0.844177 2 C pz + 63 1.946172 7 C pz 82 -1.944992 8 C pz + 10 -1.124115 1 C s 29 -1.120357 2 C s + 13 -0.842841 1 C pz 32 0.844176 2 C pz 61 -0.413491 7 C px 80 -0.413479 8 C px - 41 0.401376 3 H s 44 0.402014 4 H s - - Vector 49 Occ=0.000000D+00 E= 8.824334D-02 + 41 0.401377 3 H s 44 0.402014 4 H s + + Vector 49 Occ=0.000000D+00 E= 8.824335D-02 MO Center= -2.6D+00, -5.3D-05, 2.4D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 26.904212 1 C s 29 -26.904659 2 C s - 60 10.981152 7 C s 79 -10.981073 8 C s - 13 -9.828101 1 C pz 32 -9.827939 2 C pz - 63 -3.113146 7 C pz 82 -3.113375 8 C pz - 41 2.647684 3 H s 44 2.647886 4 H s - - Vector 50 Occ=0.000000D+00 E= 9.564571D-02 + 10 26.904214 1 C s 29 -26.904663 2 C s + 60 10.981137 7 C s 79 -10.981058 8 C s + 13 -9.828102 1 C pz 32 -9.827941 2 C pz + 63 -3.113142 7 C pz 82 -3.113371 8 C pz + 41 2.647686 3 H s 44 2.647887 4 H s + + Vector 50 Occ=0.000000D+00 E= 9.564572D-02 MO Center= -2.4D+00, 3.5D-05, 1.2D-04, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.008344 1 C s 29 4.004967 2 C s - 41 -1.798358 3 H s 44 -1.797833 4 H s - 47 -1.797957 5 H s 50 -1.798488 6 H s - 63 1.032955 7 C pz 82 -1.032223 8 C pz + 10 4.008350 1 C s 29 4.004960 2 C s + 41 -1.798359 3 H s 44 -1.797833 4 H s + 47 -1.797957 5 H s 50 -1.798487 6 H s + 63 1.032950 7 C pz 82 -1.032227 8 C pz 6 -0.934449 1 C s 25 -0.934359 2 C s - + Vector 51 Occ=0.000000D+00 E= 9.997678D-02 - MO Center= 3.6D-02, -2.9D-04, -1.4D-05, r^2= 1.1D+01 + MO Center= 3.6D-02, -2.9D-04, -1.5D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.743393 3 H s 44 -1.744133 4 H s - 47 -1.744087 5 H s 50 1.743393 6 H s - 12 -1.381297 1 C py 31 -1.381293 2 C py - 62 0.655077 7 C py 81 0.655168 8 C py + 41 1.743391 3 H s 44 -1.744131 4 H s + 47 -1.744089 5 H s 50 1.743395 6 H s + 12 -1.381295 1 C py 31 -1.381295 2 C py + 62 0.655078 7 C py 81 0.655168 8 C py 98 -0.451300 9 F s 117 0.451341 10 F s - + Vector 52 Occ=0.000000D+00 E= 1.013118D-01 MO Center= 1.1D-01, 1.6D-05, -1.8D-04, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 26.502093 7 C s 79 -26.502116 8 C s - 10 -8.809834 1 C s 29 8.810357 2 C s - 63 -6.294150 7 C pz 82 -6.294364 8 C pz + 60 26.502004 7 C s 79 -26.502027 8 C s + 10 -8.809816 1 C s 29 8.810337 2 C s + 63 -6.294127 7 C pz 82 -6.294341 8 C pz 61 -3.730150 7 C px 80 3.730206 8 C px - 13 1.956656 1 C pz 32 1.956580 2 C pz - + 13 1.956644 1 C pz 32 1.956568 2 C pz + Vector 53 Occ=0.000000D+00 E= 1.050847D-01 - MO Center= -1.4D+00, 7.2D-05, -8.6D-05, r^2= 1.9D+01 + MO Center= -1.4D+00, 7.3D-05, -8.7D-05, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 22.045080 7 C s 79 -22.045066 8 C s - 63 -5.622406 7 C pz 82 -5.622513 8 C pz - 41 -2.749697 3 H s 44 -2.749214 4 H s - 47 2.749282 5 H s 50 2.749720 6 H s - 10 1.845083 1 C s 13 1.836289 1 C pz - + 60 22.045135 7 C s 79 -22.045121 8 C s + 63 -5.622419 7 C pz 82 -5.622525 8 C pz + 41 -2.749697 3 H s 44 -2.749212 4 H s + 47 2.749283 5 H s 50 2.749720 6 H s + 10 1.845077 1 C s 13 1.836289 1 C pz + Vector 54 Occ=0.000000D+00 E= 1.102380D-01 - MO Center= -1.9D+00, -5.9D-05, 1.2D-05, r^2= 1.4D+01 + MO Center= -1.9D+00, -5.9D-05, 1.0D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 3.404298 3 H s 44 -3.404375 4 H s - 47 -3.404279 5 H s 50 3.404216 6 H s - 12 -2.298722 1 C py 31 -2.298622 2 C py + 41 3.404292 3 H s 44 -3.404371 4 H s + 47 -3.404284 5 H s 50 3.404222 6 H s + 12 -2.298716 1 C py 31 -2.298628 2 C py 40 0.420814 3 H s 43 -0.420802 4 H s - 46 -0.420803 5 H s 49 0.420815 6 H s - + 46 -0.420803 5 H s 49 0.420816 6 H s + Vector 55 Occ=0.000000D+00 E= 1.298222D-01 - MO Center= -9.1D-01, 7.5D-05, -6.0D-05, r^2= 2.1D+01 + MO Center= -9.1D-01, 7.6D-05, -5.9D-05, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 26.063943 7 C s 79 -26.063952 8 C s - 10 -18.771128 1 C s 29 18.771163 2 C s - 63 -7.521664 7 C pz 82 -7.521752 8 C pz - 13 4.230714 1 C pz 32 4.230734 2 C pz - 61 1.849306 7 C px 80 -1.849308 8 C px - - Vector 56 Occ=0.000000D+00 E= 1.385571D-01 - MO Center= -3.0D+00, -1.7D-04, -2.4D-05, r^2= 1.9D+01 + 60 26.063948 7 C s 79 -26.063957 8 C s + 10 -18.771120 1 C s 29 18.771156 2 C s + 63 -7.521665 7 C pz 82 -7.521754 8 C pz + 13 4.230713 1 C pz 32 4.230733 2 C pz + 61 1.849305 7 C px 80 -1.849308 8 C px + + Vector 56 Occ=0.000000D+00 E= 1.385570D-01 + MO Center= -3.0D+00, -1.7D-04, -2.2D-05, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 8.435703 1 C py 31 -8.435737 2 C py - 41 -8.196218 3 H s 44 8.196474 4 H s - 47 -8.196529 5 H s 50 8.196271 6 H s + 12 8.435709 1 C py 31 -8.435739 2 C py + 41 -8.196222 3 H s 44 8.196479 4 H s + 47 -8.196529 5 H s 50 8.196270 6 H s 62 0.601426 7 C py 81 -0.601431 8 C py - 8 -0.339997 1 C py 27 0.339999 2 C py - + 8 -0.339996 1 C py 27 0.339998 2 C py + Vector 57 Occ=0.000000D+00 E= 1.620349D-01 MO Center= -3.4D-01, 4.6D-07, 2.3D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -8720,18 +5054,18 @@ File balance: exchanges= 4 moved= 47 time= 0.0 61 -1.003173 7 C px 80 -1.003191 8 C px 40 0.982092 3 H s 43 0.982115 4 H s 46 0.982095 5 H s 49 0.982071 6 H s - 10 -0.784294 1 C s 29 -0.783718 2 C s - + 10 -0.784292 1 C s 29 -0.783719 2 C s + Vector 58 Occ=0.000000D+00 E= 1.954090D-01 - MO Center= 3.7D-02, 1.9D-05, -8.9D-06, r^2= 1.0D+01 + MO Center= 3.7D-02, 1.9D-05, -8.8D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 17.309753 1 C s 29 -17.309768 2 C s - 60 15.840004 7 C s 79 -15.839954 8 C s - 13 -4.313125 1 C pz 32 -4.313137 2 C pz - 63 -4.172324 7 C pz 82 -4.172314 8 C pz - 61 1.460678 7 C px 80 -1.460709 8 C px - + 10 17.309760 1 C s 29 -17.309775 2 C s + 60 15.839997 7 C s 79 -15.839948 8 C s + 13 -4.313127 1 C pz 32 -4.313139 2 C pz + 63 -4.172323 7 C pz 82 -4.172313 8 C pz + 61 1.460678 7 C px 80 -1.460710 8 C px + Vector 59 Occ=0.000000D+00 E= 2.161536D-01 MO Center= 7.7D-01, 3.2D-05, 3.1D-05, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -8741,187 +5075,187 @@ File balance: exchanges= 4 moved= 47 time= 0.0 12 0.506749 1 C py 31 0.506764 2 C py 41 -0.499691 3 H s 44 0.499662 4 H s 47 0.499683 5 H s 50 -0.499715 6 H s - + Vector 60 Occ=0.000000D+00 E= 2.224381D-01 - MO Center= 2.9D-01, -3.0D-06, 8.9D-04, r^2= 1.4D+01 + MO Center= 2.9D-01, -3.1D-06, 8.8D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 38.959680 7 C s 79 -38.959006 8 C s - 10 -23.140456 1 C s 29 23.141319 2 C s - 63 -9.004955 7 C pz 82 -9.004916 8 C pz - 13 5.782317 1 C pz 32 5.782066 2 C pz - 61 -2.621670 7 C px 80 2.621685 8 C px - + 60 38.959655 7 C s 79 -38.958983 8 C s + 10 -23.140418 1 C s 29 23.141278 2 C s + 63 -9.004950 7 C pz 82 -9.004911 8 C pz + 13 5.782305 1 C pz 32 5.782055 2 C pz + 61 -2.621667 7 C px 80 2.621683 8 C px + Vector 61 Occ=0.000000D+00 E= 2.235108D-01 MO Center= 9.3D-01, -2.9D-05, -8.9D-04, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.776919 1 C s 29 0.752042 2 C s - 79 0.681810 8 C s 60 0.639246 7 C s - 98 -0.493572 9 F s 117 -0.493618 10 F s - 136 -0.495631 11 F s 155 -0.495586 12 F s - 100 0.391742 9 F py 119 -0.391694 10 F py - + 10 0.776877 1 C s 29 0.752084 2 C s + 79 0.681739 8 C s 60 0.639317 7 C s + 98 -0.493575 9 F s 117 -0.493621 10 F s + 136 -0.495628 11 F s 155 -0.495582 12 F s + 100 0.391744 9 F py 119 -0.391695 10 F py + Vector 62 Occ=0.000000D+00 E= 2.387214D-01 MO Center= -2.6D+00, -1.5D-06, 7.0D-06, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 30.754843 1 C s 29 -30.754801 2 C s - 60 -19.521647 7 C s 79 19.521615 8 C s - 13 -9.642236 1 C pz 32 -9.642234 2 C pz - 63 4.575004 7 C pz 82 4.574985 8 C pz - 6 -2.355346 1 C s 25 2.355351 2 C s - + 10 30.754868 1 C s 29 -30.754826 2 C s + 60 -19.521688 7 C s 79 19.521656 8 C s + 13 -9.642243 1 C pz 32 -9.642241 2 C pz + 63 4.575014 7 C pz 82 4.574995 8 C pz + 6 -2.355345 1 C s 25 2.355351 2 C s + Vector 63 Occ=0.000000D+00 E= 2.577871D-01 MO Center= 9.3D-01, 3.3D-04, 2.2D-05, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -0.843114 9 F pz 120 0.842970 10 F pz 139 -0.842934 11 F pz 158 0.843079 12 F pz - 41 0.821741 3 H s 44 -0.821552 4 H s + 41 0.821741 3 H s 44 -0.821551 4 H s 47 -0.821531 5 H s 50 0.821719 6 H s 58 -0.636405 7 C py 77 -0.636386 8 C py - + Vector 64 Occ=0.000000D+00 E= 2.694055D-01 MO Center= -3.5D-01, -2.0D-04, 1.3D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.649924 1 C s 29 2.649001 2 C s + 10 2.649923 1 C s 29 2.649002 2 C s 56 1.912801 7 C s 75 1.912760 8 C s - 60 -1.603096 7 C s 79 -1.600359 8 C s + 60 -1.603093 7 C s 79 -1.600361 8 C s 61 0.931499 7 C px 80 0.931276 8 C px 11 0.842722 1 C px 30 0.842567 2 C px - + Vector 65 Occ=0.000000D+00 E= 2.828652D-01 - MO Center= 6.9D-02, 8.9D-05, -2.6D-05, r^2= 1.1D+01 + MO Center= 6.9D-02, 8.9D-05, -2.5D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.325831 1 C py 31 -3.325821 2 C py - 41 -2.400394 3 H s 44 2.399979 4 H s - 47 -2.399972 5 H s 50 2.400386 6 H s + 12 3.325833 1 C py 31 -3.325823 2 C py + 41 -2.400396 3 H s 44 2.399980 4 H s + 47 -2.399972 5 H s 50 2.400387 6 H s 62 -1.090956 7 C py 81 1.090946 8 C py - 40 -0.966844 3 H s 43 0.966712 4 H s - - Vector 66 Occ=0.000000D+00 E= 2.860086D-01 + 40 -0.966845 3 H s 43 0.966713 4 H s + + Vector 66 Occ=0.000000D+00 E= 2.860087D-01 MO Center= -2.5D-01, -1.7D-05, -1.3D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 27.201525 7 C s 79 -27.201717 8 C s - 10 -12.351563 1 C s 29 12.351852 2 C s - 63 -6.756870 7 C pz 82 -6.756884 8 C pz - 61 -2.045396 7 C px 80 2.045475 8 C px + 60 27.201541 7 C s 79 -27.201732 8 C s + 10 -12.351576 1 C s 29 12.351864 2 C s + 63 -6.756874 7 C pz 82 -6.756888 8 C pz + 61 -2.045397 7 C px 80 2.045476 8 C px 11 -1.636727 1 C px 30 1.636818 2 C px - + Vector 67 Occ=0.000000D+00 E= 3.177769D-01 MO Center= 1.1D+00, 2.1D-04, 8.1D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 1.583016 9 F py 119 1.583197 10 F py - 138 1.583077 11 F py 157 1.582891 12 F py - 62 -1.183914 7 C py 81 -1.183670 8 C py - 12 0.293795 1 C py 31 0.293600 2 C py - 41 -0.239712 3 H s 44 0.239678 4 H s - + 100 1.583015 9 F py 119 1.583197 10 F py + 138 1.583078 11 F py 157 1.582891 12 F py + 62 -1.183913 7 C py 81 -1.183671 8 C py + 12 0.293794 1 C py 31 0.293602 2 C py + 41 -0.239711 3 H s 44 0.239677 4 H s + Vector 68 Occ=0.000000D+00 E= 3.199037D-01 - MO Center= 1.5D+00, -2.7D-04, 4.8D-05, r^2= 9.3D+00 + MO Center= 1.5D+00, -2.7D-04, 4.7D-05, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 0.925122 9 F px 118 0.925190 10 F px 137 0.925146 11 F px 156 0.925084 12 F px - 61 -0.654612 7 C px 80 -0.654556 8 C px - 98 0.644718 9 F s 117 0.644385 10 F s - 136 0.644360 11 F s 155 0.644694 12 F s - + 61 -0.654611 7 C px 80 -0.654556 8 C px + 98 0.644718 9 F s 117 0.644386 10 F s + 136 0.644360 11 F s 155 0.644695 12 F s + Vector 69 Occ=0.000000D+00 E= 3.258298D-01 - MO Center= -5.4D-01, 1.2D-04, -3.9D-05, r^2= 1.6D+01 + MO Center= -5.4D-01, 1.2D-04, -3.8D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 6.462341 1 C py 31 -6.462373 2 C py - 41 -4.201313 3 H s 44 4.201344 4 H s - 47 -4.201382 5 H s 50 4.201349 6 H s - 62 -3.270423 7 C py 81 3.270472 8 C py - 40 -1.305683 3 H s 43 1.305602 4 H s - + 12 6.462346 1 C py 31 -6.462378 2 C py + 41 -4.201316 3 H s 44 4.201348 4 H s + 47 -4.201385 5 H s 50 4.201352 6 H s + 62 -3.270420 7 C py 81 3.270468 8 C py + 40 -1.305684 3 H s 43 1.305603 4 H s + Vector 70 Occ=0.000000D+00 E= 3.483851D-01 - MO Center= -3.8D-01, 7.0D-05, -7.8D-06, r^2= 1.4D+01 + MO Center= -3.8D-01, 7.0D-05, -7.9D-06, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 5.994773 1 C py 31 -5.994759 2 C py - 41 -4.423024 3 H s 44 4.422504 4 H s - 47 -4.422990 5 H s 50 4.422494 6 H s - 62 2.759448 7 C py 81 -2.759444 8 C py - 40 -1.349743 3 H s 43 1.347825 4 H s - + 12 5.994761 1 C py 31 -5.994747 2 C py + 41 -4.423029 3 H s 44 4.422483 4 H s + 47 -4.422994 5 H s 50 4.422472 6 H s + 62 2.759451 7 C py 81 -2.759447 8 C py + 40 -1.349792 3 H s 43 1.347772 4 H s + Vector 71 Occ=0.000000D+00 E= 3.483952D-01 MO Center= 8.2D-01, 4.9D-05, 2.7D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 2.088198 7 C pz 82 -2.088529 8 C pz - 60 2.020946 7 C s 79 2.018280 8 C s - 98 -1.661932 9 F s 117 -1.664412 10 F s - 136 -1.661087 11 F s 155 -1.664795 12 F s - 10 -0.894789 1 C s 29 -0.891222 2 C s - + 63 2.088198 7 C pz 82 -2.088527 8 C pz + 60 2.020941 7 C s 79 2.018282 8 C s + 98 -1.661852 9 F s 117 -1.664489 10 F s + 136 -1.661008 11 F s 155 -1.664872 12 F s + 10 -0.894785 1 C s 29 -0.891226 2 C s + Vector 72 Occ=0.000000D+00 E= 3.627279D-01 MO Center= 4.5D-01, -3.9D-05, -2.5D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 18.815944 1 C s 29 -18.816343 2 C s - 60 -8.033371 7 C s 79 8.034202 8 C s + 10 18.815947 1 C s 29 -18.816344 2 C s + 60 -8.033376 7 C s 79 8.034202 8 C s 13 -4.207004 1 C pz 32 -4.207035 2 C pz 11 2.068285 1 C px 30 -2.068482 2 C px - 98 1.115655 9 F s 117 1.115338 10 F s - + 98 1.115655 9 F s 117 1.115341 10 F s + Vector 73 Occ=0.000000D+00 E= 3.648424D-01 - MO Center= 3.7D-02, 9.5D-03, -4.0D-05, r^2= 9.4D+00 + MO Center= 3.7D-02, 9.5D-03, -3.9D-05, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.854551 7 C s 79 2.852953 8 C s - 98 -2.564717 9 F s 155 -2.564480 12 F s - 117 -2.529537 10 F s 136 -2.529325 11 F s + 60 2.854546 7 C s 79 2.852958 8 C s + 98 -2.564719 9 F s 155 -2.564483 12 F s + 117 -2.529534 10 F s 136 -2.529323 11 F s 63 -1.565914 7 C pz 82 1.565846 8 C pz - 10 -1.479210 1 C s 29 -1.475920 2 C s - + 10 -1.479199 1 C s 29 -1.475930 2 C s + Vector 74 Occ=0.000000D+00 E= 3.652487D-01 MO Center= 1.1D+00, -9.8D-03, 6.1D-04, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 -2.942740 10 F s 136 -2.942172 11 F s - 98 2.911795 9 F s 155 2.911182 12 F s + 117 -2.942741 10 F s 136 -2.942176 11 F s + 98 2.911793 9 F s 155 2.911180 12 F s 58 -0.863020 7 C py 77 -0.862733 8 C py - 100 -0.824144 9 F py 119 -0.827308 10 F py - 138 -0.826271 11 F py 157 -0.823107 12 F py - + 100 -0.824143 9 F py 119 -0.827308 10 F py + 138 -0.826272 11 F py 157 -0.823108 12 F py + Vector 75 Occ=0.000000D+00 E= 3.673605D-01 MO Center= 8.5D-01, -1.4D-04, -6.5D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 2.116803 1 C py 31 -2.116680 2 C py - 41 -1.605922 3 H s 44 1.605897 4 H s - 47 -1.605647 5 H s 50 1.605676 6 H s + 12 2.116798 1 C py 31 -2.116675 2 C py + 41 -1.605918 3 H s 44 1.605893 4 H s + 47 -1.605644 5 H s 50 1.605672 6 H s 100 -1.421369 9 F py 119 -1.421447 10 F py - 138 1.422041 11 F py 157 1.421970 12 F py - + 138 1.422040 11 F py 157 1.421969 12 F py + Vector 76 Occ=0.000000D+00 E= 3.902739D-01 MO Center= 8.9D-01, -1.1D-04, -6.0D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 7.066534 7 C s 79 -7.066614 8 C s - 61 -4.748856 7 C px 80 4.748894 8 C px - 10 -2.272907 1 C s 29 2.272946 2 C s - 11 -1.660405 1 C px 30 1.660424 2 C px - 99 1.154290 9 F px 118 1.154348 10 F px - + 60 7.066537 7 C s 79 -7.066617 8 C s + 61 -4.748856 7 C px 80 4.748895 8 C px + 10 -2.272913 1 C s 29 2.272952 2 C s + 11 -1.660405 1 C px 30 1.660425 2 C px + 99 1.154289 9 F px 118 1.154348 10 F px + Vector 77 Occ=0.000000D+00 E= 4.351810D-01 MO Center= 8.5D-01, 8.4D-05, -2.0D-05, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 4.120426 9 F s 117 -4.119904 10 F s - 136 4.119961 11 F s 155 -4.120479 12 F s - 12 -3.610336 1 C py 31 3.610340 2 C py - 41 2.917865 3 H s 44 -2.917855 4 H s - 47 2.917863 5 H s 50 -2.917872 6 H s - + 136 4.119962 11 F s 155 -4.120480 12 F s + 12 -3.610333 1 C py 31 3.610337 2 C py + 41 2.917862 3 H s 44 -2.917853 4 H s + 47 2.917860 5 H s 50 -2.917870 6 H s + Vector 78 Occ=0.000000D+00 E= 4.535176D-01 MO Center= -3.0D+00, 2.3D-06, -2.2D-06, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -8931,937 +5265,41 @@ File balance: exchanges= 4 moved= 47 time= 0.0 5 -0.544716 1 C pz 24 0.544715 2 C pz 40 -0.358116 3 H s 43 -0.358116 4 H s 46 -0.358117 5 H s 49 -0.358117 6 H s - + Vector 79 Occ=0.000000D+00 E= 4.727815D-01 MO Center= 9.9D-01, 1.7D-04, -1.0D-05, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 2.087172 7 C py 81 -2.087179 8 C py - 98 -1.780905 9 F s 117 1.779818 10 F s - 136 -1.779842 11 F s 155 1.780927 12 F s + 98 -1.780905 9 F s 117 1.779817 10 F s + 136 -1.779841 11 F s 155 1.780927 12 F s 58 1.349247 7 C py 77 -1.349251 8 C py - 12 1.262536 1 C py 31 -1.262535 2 C py - - Vector 80 Occ=0.000000D+00 E= 4.791328D-01 - MO Center= 9.3D-01, -2.4D-04, 6.6D-07, r^2= 5.4D+00 + 12 1.262534 1 C py 31 -1.262534 2 C py + + Vector 80 Occ=0.000000D+00 E= 4.791329D-01 + MO Center= 9.3D-01, -2.4D-04, 6.5D-07, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 34.074895 7 C s 79 -34.074911 8 C s - 63 -8.267243 7 C pz 82 -8.267244 8 C pz - 10 -4.205686 1 C s 29 4.205690 2 C s + 60 34.074872 7 C s 79 -34.074888 8 C s + 63 -8.267237 7 C pz 82 -8.267238 8 C pz + 10 -4.205688 1 C s 29 4.205691 2 C s 56 4.180703 7 C s 75 -4.180718 8 C s - 98 -2.257085 9 F s 117 -2.258121 10 F s - + 98 -2.257083 9 F s 117 -2.258118 10 F s + Vector 81 Occ=0.000000D+00 E= 5.177824D-01 MO Center= 8.3D-01, -9.9D-05, -2.5D-06, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 40.894025 7 C s 79 -40.894036 8 C s - 63 -9.447563 7 C pz 82 -9.447562 8 C pz - 10 -4.577199 1 C s 29 4.577203 2 C s - 98 -3.529620 9 F s 117 -3.530003 10 F s - 136 3.530014 11 F s 155 3.529629 12 F s - - Vector 82 Occ=0.000000D+00 E= 5.688531D-01 - MO Center= -2.1D+00, -9.9D-06, 2.7D-05, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 -1.521435 7 C s 79 -1.520935 8 C s - 10 1.435352 1 C s 29 1.435272 2 C s - 98 1.300143 9 F s 117 1.300162 10 F s - 136 1.300129 11 F s 155 1.300109 12 F s - 7 0.868959 1 C px 26 0.868910 2 C px - - Vector 83 Occ=0.000000D+00 E= 5.819461D-01 - MO Center= -2.6D+00, -4.1D-06, -2.9D-05, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 16.118357 7 C s 79 -16.118413 8 C s - 63 -3.731610 7 C pz 82 -3.731634 8 C pz - 10 -3.346411 1 C s 29 3.346467 2 C s - 7 -1.432021 1 C px 26 1.432053 2 C px - 98 -0.932308 9 F s 117 -0.932320 10 F s - - Vector 84 Occ=0.000000D+00 E= 6.095022D-01 - MO Center= -3.0D+00, 3.4D-06, -5.6D-07, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 2.083405 3 H s 44 -2.083389 4 H s - 47 -2.083396 5 H s 50 2.083414 6 H s - 12 -1.684790 1 C py 31 -1.684800 2 C py - 8 1.164115 1 C py 27 1.164114 2 C py - 4 -0.687095 1 C py 23 -0.687095 2 C py - - Vector 85 Occ=0.000000D+00 E= 6.528974D-01 - MO Center= 5.6D-01, -4.9D-07, 6.6D-06, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 0.991480 7 C px 76 0.991462 8 C px - 53 -0.704456 7 C px 72 -0.704451 8 C px - 99 -0.284055 9 F px 118 -0.284056 10 F px - 137 -0.284050 11 F px 156 -0.284049 12 F px - 56 -0.281726 7 C s 75 -0.281761 8 C s - - Vector 86 Occ=0.000000D+00 E= 6.813315D-01 - MO Center= -3.0D+00, -2.7D-06, 2.6D-07, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.387062 1 C s 29 -3.387059 2 C s - 9 -2.622558 1 C pz 28 -2.622559 2 C pz - 6 1.682332 1 C s 25 -1.682334 2 C s - 41 -1.673877 3 H s 44 -1.673911 4 H s - 47 1.673910 5 H s 50 1.673875 6 H s - - Vector 87 Occ=0.000000D+00 E= 7.106403D-01 - MO Center= 1.0D+00, 1.2D-05, -5.2D-07, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 59 1.936073 7 C pz 78 -1.936049 8 C pz - 56 0.935668 7 C s 75 0.935671 8 C s - 63 0.544651 7 C pz 82 -0.544646 8 C pz - 55 -0.513722 7 C pz 74 0.513716 8 C pz - 94 -0.491537 9 F s 113 -0.491543 10 F s - - Vector 88 Occ=0.000000D+00 E= 7.729608D-01 - MO Center= -3.0D+00, 6.7D-06, 2.6D-06, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 1.496931 3 H s 43 -1.496915 4 H s - 46 -1.496906 5 H s 49 1.496923 6 H s - 8 -0.893376 1 C py 27 -0.893363 2 C py - 12 -0.527021 1 C py 31 -0.527006 2 C py - 39 -0.494324 3 H s 42 0.494319 4 H s - - Vector 89 Occ=0.000000D+00 E= 7.848578D-01 - MO Center= 6.3D-01, -1.1D-06, -5.1D-06, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 6.821914 7 C s 79 -6.821901 8 C s - 57 -2.078352 7 C px 76 2.078361 8 C px - 10 -1.783418 1 C s 29 1.783390 2 C s - 63 -1.672368 7 C pz 82 -1.672366 8 C pz - 6 0.782202 1 C s 25 -0.782184 2 C s - - Vector 90 Occ=0.000000D+00 E= 8.394185D-01 - MO Center= 9.8D-01, 3.1D-06, -2.8D-08, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 2.462009 7 C py 77 2.461996 8 C py - 98 -2.467240 9 F s 117 2.467178 10 F s - 136 2.467174 11 F s 155 -2.467238 12 F s - 100 0.910247 9 F py 119 0.910216 10 F py - 138 0.910215 11 F py 157 0.910246 12 F py - - Vector 91 Occ=0.000000D+00 E= 8.423720D-01 - MO Center= -3.1D+00, 5.3D-06, -2.7D-06, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 4.382848 1 C py 31 -4.382850 2 C py - 8 4.339501 1 C py 27 -4.339504 2 C py - 40 -2.931234 3 H s 43 2.931219 4 H s - 46 -2.931223 5 H s 49 2.931239 6 H s - 41 -2.597743 3 H s 44 2.597739 4 H s - - Vector 92 Occ=0.000000D+00 E= 8.460639D-01 - MO Center= -2.7D+00, -1.4D-05, -1.2D-06, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.602751 1 C s 25 2.602751 2 C s - 10 -2.543046 1 C s 29 -2.543047 2 C s - 2 -1.362669 1 C s 21 -1.362669 2 C s - 41 1.020729 3 H s 44 1.020768 4 H s - 47 1.020770 5 H s 50 1.020735 6 H s - - Vector 93 Occ=0.000000D+00 E= 9.041094D-01 - MO Center= 7.0D-01, -4.6D-06, 7.8D-07, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 59 6.292360 7 C pz 78 6.292361 8 C pz - 60 5.137223 7 C s 79 -5.137229 8 C s - 56 -3.002658 7 C s 75 3.002685 8 C s - 98 -2.475060 9 F s 117 -2.475083 10 F s - 136 2.475081 11 F s 155 2.475056 12 F s - - Vector 94 Occ=0.000000D+00 E= 9.490476D-01 - MO Center= -2.8D+00, -8.0D-06, 4.1D-06, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.670090 1 C s 29 2.669974 2 C s - 40 -1.628513 3 H s 43 -1.628526 4 H s - 46 -1.628518 5 H s 49 -1.628505 6 H s - 60 -1.318881 7 C s 79 -1.318821 8 C s - 98 0.748380 9 F s 117 0.748403 10 F s - - Vector 95 Occ=0.000000D+00 E= 9.957760D-01 - MO Center= -2.8D+00, 2.1D-06, -1.8D-06, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 24.294906 1 C s 29 -24.294911 2 C s - 60 -15.943650 7 C s 79 15.943649 8 C s - 13 -5.108211 1 C pz 32 -5.108209 2 C pz - 63 3.277660 7 C pz 82 3.277653 8 C pz - 40 -1.994320 3 H s 43 -1.994341 4 H s - - Vector 96 Occ=0.000000D+00 E= 1.031306D+00 - MO Center= -2.6D+00, 1.8D-06, 1.2D-05, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 10.180664 1 C s 29 -10.180708 2 C s - 6 -5.767896 1 C s 25 5.767871 2 C s - 60 5.237930 7 C s 79 -5.237889 8 C s - 13 -2.712415 1 C pz 32 -2.712419 2 C pz - 9 1.965441 1 C pz 28 1.965452 2 C pz - - Vector 97 Occ=0.000000D+00 E= 1.040739D+00 - MO Center= 8.4D-01, -1.0D-05, -1.5D-05, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 4.713456 7 C s 75 4.713316 8 C s - 59 1.462967 7 C pz 78 -1.463100 8 C pz - 52 -1.425449 7 C s 71 -1.425433 8 C s - 10 0.844613 1 C s 29 0.844351 2 C s - 60 -0.798247 7 C s 79 -0.798704 8 C s - - Vector 98 Occ=0.000000D+00 E= 1.074444D+00 - MO Center= 9.1D-01, 1.9D-05, -9.2D-07, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 8.024455 7 C py 77 -8.024459 8 C py - 98 -4.954655 9 F s 117 4.954597 10 F s - 136 -4.954603 11 F s 155 4.954658 12 F s - 100 1.651909 9 F py 119 1.651888 10 F py - 138 -1.651892 11 F py 157 -1.651909 12 F py - - Vector 99 Occ=0.000000D+00 E= 1.132480D+00 - MO Center= -2.9D+00, -1.0D-05, -1.5D-07, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 3.779200 1 C py 31 -3.779200 2 C py - 41 -2.782851 3 H s 44 2.782855 4 H s - 47 -2.782855 5 H s 50 2.782851 6 H s - 8 -1.672739 1 C py 27 1.672739 2 C py - 58 -1.007701 7 C py 77 1.007701 8 C py - - Vector 100 Occ=0.000000D+00 E= 1.209451D+00 - MO Center= 1.0D+00, -1.7D-05, -4.3D-06, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 8.977823 7 C s 75 -8.977851 8 C s - 10 2.191760 1 C s 29 -2.191766 2 C s - 59 -1.954853 7 C pz 78 -1.954845 8 C pz - 52 -1.712454 7 C s 71 1.712462 8 C s - 98 -1.252180 9 F s 117 -1.252343 10 F s - - Vector 101 Occ=0.000000D+00 E= 1.228709D+00 - MO Center= -3.0D+00, 2.5D-08, -4.5D-08, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.070384 1 C dxz 35 -1.070384 2 C dxz - 10 -0.268734 1 C s 29 -0.268744 2 C s - 3 0.179209 1 C px 22 0.179209 2 C px - 60 0.174705 7 C s 79 0.174716 8 C s - 56 -0.160845 7 C s 75 -0.160873 8 C s - - Vector 102 Occ=0.000000D+00 E= 1.243387D+00 - MO Center= 1.0D+00, 2.7D-05, -3.0D-07, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 0.832404 7 C dxz 85 -0.832403 8 C dxz - 103 -0.312963 9 F dxy 122 0.312941 10 F dxy - 141 0.312940 11 F dxy 160 -0.312963 12 F dxy - 56 0.231878 7 C s 75 0.232082 8 C s - 99 -0.216179 9 F px 118 -0.216163 10 F px - - Vector 103 Occ=0.000000D+00 E= 1.275748D+00 - MO Center= 8.9D-01, -2.2D-05, 1.3D-05, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.726264 7 C dxy 84 0.726256 8 C dxy - 95 0.272057 9 F px 114 -0.272068 10 F px - 133 -0.272062 11 F px 152 0.272052 12 F px - 104 -0.256291 9 F dxz 123 0.256287 10 F dxz - 142 -0.256283 11 F dxz 161 0.256287 12 F dxz - - Vector 104 Occ=0.000000D+00 E= 1.317741D+00 - MO Center= -2.9D+00, -1.7D-07, 7.1D-07, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.157831 1 C dxy 34 1.157831 2 C dxy - 65 -0.143577 7 C dxy 84 -0.143574 8 C dxy - 62 -0.068431 7 C py 81 -0.068432 8 C py - 58 0.061773 7 C py 77 0.061769 8 C py - 100 0.057416 9 F py 119 0.057417 10 F py - - Vector 105 Occ=0.000000D+00 E= 1.354544D+00 - MO Center= 1.0D+00, 1.2D-05, -1.2D-05, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.537124 7 C dxy 84 -0.537135 8 C dxy - 95 0.434682 9 F px 114 -0.434666 10 F px - 133 0.434668 11 F px 152 -0.434685 12 F px - 91 -0.344581 9 F px 110 0.344573 10 F px - 129 -0.344576 11 F px 148 0.344584 12 F px - - Vector 106 Occ=0.000000D+00 E= 1.490150D+00 - MO Center= 9.4D-01, 6.4D-05, 7.9D-06, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.829335 1 C s 29 0.829333 2 C s - 96 -0.832300 9 F py 115 0.832250 10 F py - 134 0.832242 11 F py 153 -0.832294 12 F py - 59 -0.723467 7 C pz 78 0.723437 8 C pz - 60 -0.563169 7 C s 79 -0.563102 8 C s - - Vector 107 Occ=0.000000D+00 E= 1.526243D+00 - MO Center= 9.3D-01, 1.0D-04, 2.8D-05, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 0.673094 9 F px 114 -0.673018 10 F px - 133 -0.673005 11 F px 152 0.673084 12 F px - 91 -0.400936 9 F px 110 0.400894 10 F px - 129 0.400888 11 F px 148 -0.400931 12 F px - 65 -0.356002 7 C dxy 84 -0.355992 8 C dxy - - Vector 108 Occ=0.000000D+00 E= 1.580545D+00 - MO Center= 9.6D-01, 2.4D-04, 8.6D-05, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 1.360585 7 C py 77 -1.360560 8 C py - 98 -0.912020 9 F s 117 0.912152 10 F s - 136 -0.912104 11 F s 155 0.911971 12 F s - 97 0.779501 9 F pz 116 -0.779324 10 F pz - 135 -0.779279 11 F pz 154 0.779460 12 F pz - - Vector 109 Occ=0.000000D+00 E= 1.600299D+00 - MO Center= -1.2D+00, 2.0D-04, 1.6D-06, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.950275 1 C dxy 34 -0.950270 2 C dxy - 95 0.400153 9 F px 114 -0.399924 10 F px - 133 0.399926 11 F px 152 -0.400175 12 F px - 65 -0.309987 7 C dxy 84 0.309993 8 C dxy - 99 -0.285834 9 F px 118 0.285651 10 F px - - Vector 110 Occ=0.000000D+00 E= 1.604104D+00 - MO Center= 9.8D-01, 1.7D-04, -8.9D-05, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 97 0.595282 9 F pz 116 -0.595131 10 F pz - 135 0.595176 11 F pz 154 -0.595353 12 F pz - 100 0.574397 9 F py 119 0.574414 10 F py - 138 0.574467 11 F py 157 0.574446 12 F py - 98 -0.496393 9 F s 117 0.496470 10 F s - - Vector 111 Occ=0.000000D+00 E= 1.608172D+00 - MO Center= 1.1D+00, -1.7D-04, 4.7D-04, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 0.769747 9 F px 114 0.769821 10 F px - 133 0.769501 11 F px 152 0.769426 12 F px - 99 -0.562737 9 F px 118 -0.562775 10 F px - 137 -0.562546 11 F px 156 -0.562507 12 F px - 10 -0.506013 1 C s 29 -0.503306 2 C s - - Vector 112 Occ=0.000000D+00 E= 1.609250D+00 - MO Center= 9.7D-01, -1.4D-04, -3.2D-04, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.743893 1 C s 29 -3.744224 2 C s - 60 3.646175 7 C s 79 -3.646075 8 C s - 63 -1.600764 7 C pz 82 -1.600651 8 C pz - 13 -0.702729 1 C pz 32 -0.702693 2 C pz - 97 -0.678844 9 F pz 116 -0.678991 10 F pz - - Vector 113 Occ=0.000000D+00 E= 1.619811D+00 - MO Center= -8.0D-01, 4.6D-04, -1.5D-05, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.844834 1 C dxy 34 -0.844835 2 C dxy - 12 0.590400 1 C py 31 -0.590402 2 C py - 58 0.485911 7 C py 77 -0.485903 8 C py - 95 -0.470305 9 F px 114 0.469775 10 F px - 133 -0.469792 11 F px 152 0.470306 12 F px - - Vector 114 Occ=0.000000D+00 E= 1.625518D+00 - MO Center= 1.1D+00, -6.6D-04, -8.2D-05, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 5.064040 7 C s 79 -5.064054 8 C s - 10 -2.621465 1 C s 29 2.621512 2 C s - 63 -1.680362 7 C pz 82 -1.680326 8 C pz - 61 1.532230 7 C px 80 -1.532260 8 C px - 95 0.723085 9 F px 114 0.723552 10 F px - - Vector 115 Occ=0.000000D+00 E= 1.633781D+00 - MO Center= 9.7D-01, 1.8D-03, -5.2D-05, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 0.800062 7 C pz 82 -0.800236 8 C pz - 97 0.717555 9 F pz 116 0.716271 10 F pz - 135 -0.716317 11 F pz 154 -0.717601 12 F pz - 59 -0.646573 7 C pz 78 0.646554 8 C pz - 101 -0.461908 9 F pz 120 -0.461968 10 F pz - - Vector 116 Occ=0.000000D+00 E= 1.636451D+00 - MO Center= 1.0D+00, -1.8D-03, 3.5D-05, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 1.384837 9 F s 117 -1.384765 10 F s - 136 -1.384717 11 F s 155 1.384800 12 F s - 58 -0.996667 7 C py 77 -0.996621 8 C py - 96 -0.730677 9 F py 115 -0.730763 10 F py - 134 -0.730737 11 F py 153 -0.730653 12 F py - - Vector 117 Occ=0.000000D+00 E= 1.680368D+00 - MO Center= 9.2D-01, -5.7D-05, -8.3D-07, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 0.807634 7 C pz 82 -0.807594 8 C pz - 59 0.723910 7 C pz 78 -0.723967 8 C pz - 101 -0.493339 9 F pz 120 -0.493362 10 F pz - 139 0.493364 11 F pz 158 0.493340 12 F pz - 97 0.468506 9 F pz 116 0.468564 10 F pz - - Vector 118 Occ=0.000000D+00 E= 1.685375D+00 - MO Center= -2.9D+00, -2.4D-06, 1.8D-07, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.811801 1 C s 25 0.811803 2 C s - 14 -0.686230 1 C dxx 33 -0.686230 2 C dxx - 10 -0.679145 1 C s 29 -0.679130 2 C s - 17 0.492398 1 C dyy 36 0.492397 2 C dyy - 39 -0.410076 3 H s 42 -0.410075 4 H s - - Vector 119 Occ=0.000000D+00 E= 1.693540D+00 - MO Center= 1.0D+00, 6.2D-04, -3.1D-05, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 2.590943 7 C py 77 -2.590963 8 C py - 98 -2.060443 9 F s 117 2.059011 10 F s - 136 -2.059036 11 F s 155 2.060468 12 F s - 62 1.967350 7 C py 81 -1.967363 8 C py - 96 0.912238 9 F py 115 0.911614 10 F py - - Vector 120 Occ=0.000000D+00 E= 1.708206D+00 - MO Center= 1.0D+00, -6.8D-04, -1.2D-05, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 18.371655 7 C s 79 -18.371643 8 C s - 63 -4.204669 7 C pz 82 -4.204683 8 C pz - 59 2.644689 7 C pz 78 2.644665 8 C pz - 98 -2.490792 9 F s 117 -2.491886 10 F s - 136 2.491871 11 F s 155 2.490773 12 F s - - Vector 121 Occ=0.000000D+00 E= 1.728233D+00 - MO Center= 9.3D-01, 5.8D-05, 1.3D-05, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 5.585119 7 C s 79 -5.585115 8 C s - 10 -4.039969 1 C s 29 4.039970 2 C s - 63 -1.197251 7 C pz 82 -1.197251 8 C pz - 13 0.856573 1 C pz 32 0.856572 2 C pz - 104 0.532627 9 F dxz 123 0.532584 10 F dxz - - Vector 122 Occ=0.000000D+00 E= 1.792132D+00 - MO Center= 1.0D+00, 9.1D-05, 3.1D-05, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 1.209515 7 C py 81 -1.209524 8 C py - 94 0.853117 9 F s 113 -0.853060 10 F s - 132 0.853104 11 F s 151 -0.853163 12 F s - 98 -0.581173 9 F s 117 0.581073 10 F s - 136 -0.581161 11 F s 155 0.581278 12 F s - - Vector 123 Occ=0.000000D+00 E= 1.803224D+00 - MO Center= 9.3D-01, 9.3D-04, -4.3D-05, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 1.445522 9 F s 117 -1.452164 10 F s - 136 -1.452147 11 F s 155 1.445505 12 F s - 58 -0.966047 7 C py 77 -0.966077 8 C py - 94 -0.734163 9 F s 113 0.735442 10 F s - 132 0.735387 11 F s 151 -0.734108 12 F s - - Vector 124 Occ=0.000000D+00 E= 1.803655D+00 - MO Center= 9.5D-01, -8.3D-04, 1.5D-06, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 2.305775 7 C s 75 2.305738 8 C s - 98 -1.528493 9 F s 117 -1.522259 10 F s - 136 -1.522261 11 F s 155 -1.528488 12 F s - 60 1.083765 7 C s 79 1.083803 8 C s - 59 1.049495 7 C pz 78 -1.049514 8 C pz - - Vector 125 Occ=0.000000D+00 E= 1.824147D+00 - MO Center= 1.0D+00, -7.9D-05, 2.0D-04, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 0.633599 9 F dxy 122 0.633652 10 F dxy - 141 -0.633554 11 F dxy 160 -0.633509 12 F dxy - 104 -0.594266 9 F dxz 123 0.594316 10 F dxz - 142 0.594221 11 F dxz 161 -0.594199 12 F dxz - 62 0.047510 7 C py 81 -0.047506 8 C py - - Vector 126 Occ=0.000000D+00 E= 1.829973D+00 - MO Center= 9.9D-01, 9.4D-04, -3.6D-06, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 1.536001 7 C s 75 1.535982 8 C s - 98 -0.994143 9 F s 117 -0.993934 10 F s - 136 -0.993927 11 F s 155 -0.994134 12 F s - 60 0.759801 7 C s 79 0.759774 8 C s - 59 0.750373 7 C pz 78 -0.750371 8 C pz - - Vector 127 Occ=0.000000D+00 E= 1.834507D+00 - MO Center= 9.1D-01, -1.0D-03, -2.0D-04, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 0.643445 9 F dxy 122 0.643728 10 F dxy - 141 0.643820 11 F dxy 160 0.643535 12 F dxy - 104 -0.565597 9 F dxz 123 0.566593 10 F dxz - 142 -0.566679 11 F dxz 161 0.565683 12 F dxz - 18 0.176297 1 C dyz 37 -0.176297 2 C dyz - - Vector 128 Occ=0.000000D+00 E= 1.857603D+00 - MO Center= 9.8D-01, -9.2D-05, -1.6D-05, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 8.890353 7 C s 79 -8.890376 8 C s - 56 2.000035 7 C s 75 -2.000085 8 C s - 10 -1.957691 1 C s 29 1.957697 2 C s - 98 -1.631627 9 F s 117 -1.631699 10 F s - 136 1.631730 11 F s 155 1.631659 12 F s - - Vector 129 Occ=0.000000D+00 E= 1.866742D+00 - MO Center= -2.8D+00, -5.2D-06, -1.6D-06, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.141049 1 C dyz 37 -1.141049 2 C dyz - 39 -0.576858 3 H s 42 0.576860 4 H s - 45 0.576860 5 H s 48 -0.576858 6 H s - 41 0.568050 3 H s 44 -0.568049 4 H s - 47 -0.568051 5 H s 50 0.568052 6 H s - - Vector 130 Occ=0.000000D+00 E= 1.931529D+00 - MO Center= 1.0D+00, 4.9D-05, 1.4D-06, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 1.306850 9 F s 113 -1.306650 10 F s - 132 -1.306644 11 F s 151 1.306847 12 F s - 68 -0.912169 7 C dyz 87 0.912167 8 C dyz - 58 -0.674953 7 C py 77 -0.674939 8 C py - 90 -0.411034 9 F s 109 0.410956 10 F s - - Vector 131 Occ=0.000000D+00 E= 1.932130D+00 - MO Center= -2.9D+00, -4.0D-05, 2.8D-08, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.620999 1 C dzz 38 -0.620999 2 C dzz - 9 0.585928 1 C pz 28 -0.585928 2 C pz - 17 0.557899 1 C dyy 36 0.557899 2 C dyy - 2 0.463404 1 C s 21 0.463404 2 C s - 5 -0.323366 1 C pz 24 0.323366 2 C pz - - Vector 132 Occ=0.000000D+00 E= 1.973857D+00 - MO Center= 9.5D-01, 8.7D-06, -5.9D-06, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 0.738983 7 C px 76 -0.738984 8 C px - 104 0.691902 9 F dxz 123 0.691914 10 F dxz - 142 0.691918 11 F dxz 161 0.691906 12 F dxz - 60 0.621368 7 C s 79 -0.621373 8 C s - 66 -0.506678 7 C dxz 85 -0.506681 8 C dxz - - Vector 133 Occ=0.000000D+00 E= 1.974295D+00 - MO Center= 1.0D+00, 1.1D-05, 3.5D-04, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.934893 9 F s 117 -0.934965 10 F s - 136 0.934711 11 F s 155 -0.934639 12 F s - 58 -0.748557 7 C py 77 0.748475 8 C py - 106 0.614869 9 F dyz 125 0.614847 10 F dyz - 144 0.614681 11 F dyz 163 0.614702 12 F dyz - - Vector 134 Occ=0.000000D+00 E= 1.979852D+00 - MO Center= 1.0D+00, -3.7D-06, -3.6D-04, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 1.089964 9 F s 113 -1.089919 10 F s - 132 -1.090040 11 F s 151 1.090085 12 F s - 98 -0.972612 9 F s 117 0.972611 10 F s - 136 0.972859 11 F s 155 -0.972854 12 F s - 106 -0.643117 9 F dyz 125 -0.643113 10 F dyz - - Vector 135 Occ=0.000000D+00 E= 2.005191D+00 - MO Center= 9.3D-01, -2.5D-05, 1.2D-05, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 10.791559 7 C s 79 -10.791544 8 C s - 59 4.064771 7 C pz 78 4.064791 8 C pz - 56 -3.298094 7 C s 75 3.298096 8 C s - 63 -2.311596 7 C pz 82 -2.311594 8 C pz - 98 -1.942488 9 F s 117 -1.942436 10 F s - - Vector 136 Occ=0.000000D+00 E= 2.045531D+00 - MO Center= 9.4D-01, -2.7D-05, -9.5D-06, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 1.402169 9 F s 113 1.402222 10 F s - 132 1.402223 11 F s 151 1.402172 12 F s - 98 -0.798690 9 F s 117 -0.798734 10 F s - 136 -0.798766 11 F s 155 -0.798721 12 F s - 59 -0.779337 7 C pz 78 0.779231 8 C pz - - Vector 137 Occ=0.000000D+00 E= 2.116997D+00 - MO Center= -3.0D+00, -2.2D-07, -2.3D-07, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 5.464825 1 C s 29 -5.464826 2 C s - 60 -2.339249 7 C s 79 2.339251 8 C s - 6 -1.468141 1 C s 25 1.468141 2 C s - 13 -1.027874 1 C pz 32 -1.027874 2 C pz - 14 0.704723 1 C dxx 33 -0.704723 2 C dxx - - Vector 138 Occ=0.000000D+00 E= 2.176792D+00 - MO Center= -1.2D+00, 1.2D-05, 1.4D-05, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 13.908327 7 C s 79 -13.908293 8 C s - 63 -3.020452 7 C pz 82 -3.020440 8 C pz - 10 -2.031672 1 C s 29 2.031661 2 C s - 94 1.585145 9 F s 113 1.585085 10 F s - 132 -1.585049 11 F s 151 -1.585109 12 F s - - Vector 139 Occ=0.000000D+00 E= 2.179041D+00 - MO Center= -7.3D-01, 7.8D-06, 2.2D-05, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 17.522348 7 C s 79 -17.522301 8 C s - 63 -3.840889 7 C pz 82 -3.840873 8 C pz - 10 -3.708296 1 C s 29 3.708281 2 C s - 59 -2.092315 7 C pz 78 -2.092310 8 C pz - 94 1.710601 9 F s 113 1.710550 10 F s - - Vector 140 Occ=0.000000D+00 E= 2.207748D+00 - MO Center= 1.0D+00, 6.4D-04, 4.1D-07, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 1.175163 9 F s 113 -1.173431 10 F s - 132 -1.173424 11 F s 151 1.175151 12 F s - 58 -0.752918 7 C py 77 -0.752903 8 C py - 90 -0.542917 9 F s 109 0.542218 10 F s - 128 0.542216 11 F s 147 -0.542912 12 F s - - Vector 141 Occ=0.000000D+00 E= 2.214222D+00 - MO Center= 8.8D-01, -6.6D-04, -4.0D-05, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 1.907363 9 F s 113 1.908474 10 F s - 132 1.908555 11 F s 151 1.907448 12 F s - 60 1.653114 7 C s 79 1.653903 8 C s - 98 -1.485262 9 F s 117 -1.485435 10 F s - 136 -1.485487 11 F s 155 -1.485313 12 F s - - Vector 142 Occ=0.000000D+00 E= 2.281386D+00 - MO Center= 1.0D+00, 2.5D-05, 1.0D-06, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 0.798109 9 F dxy 122 -0.798085 10 F dxy - 141 -0.798084 11 F dxy 160 0.798108 12 F dxy - 66 0.771527 7 C dxz 85 -0.771521 8 C dxz - 104 0.332853 9 F dxz 123 0.332821 10 F dxz - 142 -0.332822 11 F dxz 161 -0.332854 12 F dxz - - Vector 143 Occ=0.000000D+00 E= 2.311896D+00 - MO Center= 1.0D+00, -3.8D-05, -4.2D-06, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 3.549667 7 C py 77 -3.549671 8 C py - 94 -2.145387 9 F s 113 2.145502 10 F s - 132 -2.145514 11 F s 151 2.145394 12 F s - 90 0.639204 9 F s 109 -0.639250 10 F s - 128 0.639255 11 F s 147 -0.639207 12 F s - - Vector 144 Occ=0.000000D+00 E= 2.386520D+00 - MO Center= 1.0D+00, -3.5D-05, 4.0D-06, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 1.071426 7 C dxy 84 1.071420 8 C dxy - 103 0.586961 9 F dxy 104 0.587531 9 F dxz - 122 0.587001 10 F dxy 123 -0.587553 10 F dxz - 141 0.586998 11 F dxy 142 0.587551 11 F dxz - 160 0.586958 12 F dxy 161 -0.587528 12 F dxz - - Vector 145 Occ=0.000000D+00 E= 2.440537D+00 - MO Center= 9.5D-01, -2.8D-06, -2.3D-06, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 6.270685 7 C s 75 -6.270689 8 C s - 59 -4.039274 7 C pz 78 -4.039275 8 C pz - 60 2.258580 7 C s 79 -2.258578 8 C s - 64 -0.745370 7 C dxx 83 0.745372 8 C dxx - 63 -0.729757 7 C pz 82 -0.729756 8 C pz - - Vector 146 Occ=0.000000D+00 E= 2.531000D+00 - MO Center= -3.0D+00, -2.6D-07, -4.5D-08, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.678396 1 C dyz 37 1.678396 2 C dyz - 12 -1.235094 1 C py 31 1.235094 2 C py - 41 0.875855 3 H s 44 -0.875855 4 H s - 47 0.875855 5 H s 50 -0.875855 6 H s - 39 -0.506457 3 H s 42 0.506457 4 H s - - Vector 147 Occ=0.000000D+00 E= 2.552497D+00 - MO Center= -2.9D+00, -1.1D-07, -8.0D-08, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 -2.818321 7 C s 79 2.818321 8 C s - 6 2.780868 1 C s 25 -2.780868 2 C s - 9 -1.633903 1 C pz 28 -1.633903 2 C pz - 19 1.145654 1 C dzz 38 -1.145654 2 C dzz - 5 -0.769430 1 C pz 24 -0.769430 2 C pz - - Vector 148 Occ=0.000000D+00 E= 2.680842D+00 - MO Center= 1.0D+00, 2.5D-04, -4.2D-06, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 1.318059 7 C dxy 84 -1.318063 8 C dxy - 103 0.562248 9 F dxy 122 0.561683 10 F dxy - 141 -0.561686 11 F dxy 160 -0.562251 12 F dxy - 104 0.532590 9 F dxz 123 -0.532509 10 F dxz - 142 -0.532512 11 F dxz 161 0.532593 12 F dxz - - Vector 149 Occ=0.000000D+00 E= 2.683823D+00 - MO Center= 1.0D+00, -2.5D-04, -2.9D-06, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 1.483560 7 C dxz 85 1.483563 8 C dxz - 60 -1.064488 7 C s 79 1.064487 8 C s - 10 0.733551 1 C s 29 -0.733552 2 C s - 103 0.650258 9 F dxy 122 -0.650752 10 F dxy - 141 0.650755 11 F dxy 160 -0.650261 12 F dxy - - Vector 150 Occ=0.000000D+00 E= 2.799559D+00 - MO Center= 1.0D+00, -5.7D-06, 1.4D-06, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 1.607838 7 C s 75 1.607839 8 C s - 59 0.865966 7 C pz 78 -0.865966 8 C pz - 67 -0.620329 7 C dyy 86 -0.620327 8 C dyy - 94 -0.556228 9 F s 113 -0.556229 10 F s - 132 -0.556230 11 F s 151 -0.556228 12 F s - - Vector 151 Occ=0.000000D+00 E= 2.881767D+00 - MO Center= 1.0D+00, 1.8D-06, 3.3D-07, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 4.000320 7 C py 77 -4.000318 8 C py - 94 -1.628300 9 F s 113 1.628302 10 F s - 132 -1.628301 11 F s 151 1.628301 12 F s - 98 -1.506632 9 F s 117 1.506613 10 F s - 136 -1.506610 11 F s 155 1.506630 12 F s - - Vector 152 Occ=0.000000D+00 E= 3.123201D+00 - MO Center= 9.9D-01, 1.1D-04, 5.5D-06, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 2.132906 7 C s 75 2.132888 8 C s - 94 -1.671287 9 F s 113 -1.671086 10 F s - 132 -1.671079 11 F s 151 -1.671278 12 F s - 59 1.040112 7 C pz 78 -1.040105 8 C pz - 96 0.916235 9 F py 115 -0.916090 10 F py - - Vector 153 Occ=0.000000D+00 E= 3.155603D+00 - MO Center= 1.0D+00, -1.2D-04, 9.4D-07, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 1.388858 7 C py 77 1.388855 8 C py - 68 1.257001 7 C dyz 87 -1.256995 8 C dyz - 94 -1.194814 9 F s 113 1.195101 10 F s - 132 1.195099 11 F s 151 -1.194815 12 F s - 54 0.935299 7 C py 73 0.935298 8 C py - - Vector 154 Occ=0.000000D+00 E= 3.263976D+00 - MO Center= 1.0D+00, -2.6D-06, -1.9D-06, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 1.996882 7 C s 75 -1.996880 8 C s - 59 -1.816216 7 C pz 78 -1.816218 8 C pz - 69 -0.966057 7 C dzz 88 0.966057 8 C dzz - 67 0.910470 7 C dyy 86 -0.910471 8 C dyy - 106 -0.597656 9 F dyz 125 0.597663 10 F dyz - - Vector 155 Occ=0.000000D+00 E= 3.291636D+00 - MO Center= 1.0D+00, 7.2D-06, -5.8D-06, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 3.068714 7 C s 75 -3.068727 8 C s - 60 -2.555010 7 C s 79 2.555012 8 C s - 59 1.684440 7 C pz 78 1.684446 8 C pz - 94 -1.580674 9 F s 113 -1.580650 10 F s - 132 1.580660 11 F s 151 1.580682 12 F s - - Vector 156 Occ=0.000000D+00 E= 3.450640D+00 - MO Center= 1.0D+00, -1.3D-05, -2.1D-06, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 3.286532 7 C py 77 -3.286535 8 C py - 68 2.123288 7 C dyz 87 2.123291 8 C dyz - 98 -1.600785 9 F s 117 1.600804 10 F s - 136 -1.600806 11 F s 155 1.600786 12 F s - 94 -1.244500 9 F s 113 1.244541 10 F s - - Vector 157 Occ=0.000000D+00 E= 3.979222D+00 - MO Center= -3.0D+00, -5.5D-08, 3.3D-07, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 2.106867 1 C s 21 2.106866 2 C s - 17 -1.334373 1 C dyy 36 -1.334372 2 C dyy - 14 -1.310339 1 C dxx 33 -1.310338 2 C dxx - 19 -1.252786 1 C dzz 38 -1.252785 2 C dzz - 6 1.243666 1 C s 25 1.243665 2 C s - - Vector 158 Occ=0.000000D+00 E= 4.081513D+00 - MO Center= -3.0D+00, -3.4D-08, -3.4D-07, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 3.071932 7 C s 79 -3.071932 8 C s - 6 -2.276523 1 C s 25 2.276524 2 C s - 2 -1.945963 1 C s 21 1.945964 2 C s - 19 1.718884 1 C dzz 38 -1.718885 2 C dzz - 17 1.285380 1 C dyy 36 -1.285380 2 C dyy - - Vector 159 Occ=0.000000D+00 E= 4.338856D+00 - MO Center= 9.9D-01, -6.3D-08, 8.5D-07, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 1.861285 7 C s 71 1.861283 8 C s - 67 -1.579011 7 C dyy 86 -1.579009 8 C dyy - 69 -1.378138 7 C dzz 88 -1.378135 8 C dzz - 56 1.335664 7 C s 75 1.335662 8 C s - 64 -1.277093 7 C dxx 83 -1.277092 8 C dxx - - Vector 160 Occ=0.000000D+00 E= 4.758286D+00 - MO Center= 9.9D-01, 1.5D-07, -7.2D-07, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 7.826147 7 C s 79 -7.826146 8 C s - 56 -2.043089 7 C s 75 2.043089 8 C s - 69 1.900245 7 C dzz 88 -1.900247 8 C dzz - 10 -1.721973 1 C s 29 1.721973 2 C s - 67 1.670509 7 C dyy 86 -1.670511 8 C dyy - - Vector 161 Occ=0.000000D+00 E= 5.487488D+00 - MO Center= 1.0D+00, 4.2D-05, 1.3D-06, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 6.819896 9 F s 113 -6.819588 10 F s - 132 -6.819575 11 F s 151 6.819886 12 F s - 102 -1.938836 9 F dxx 121 1.938757 10 F dxx - 140 1.938754 11 F dxx 159 -1.938833 12 F dxx - 90 -1.864065 9 F s 109 1.863983 10 F s - - Vector 162 Occ=0.000000D+00 E= 5.674461D+00 - MO Center= 8.4D-01, -4.3D-05, 4.6D-06, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 7.673388 9 F s 113 7.673661 10 F s - 132 7.673631 11 F s 151 7.673359 12 F s - 98 -2.757824 9 F s 117 -2.757890 10 F s - 136 -2.757879 11 F s 155 -2.757812 12 F s - 60 2.734187 7 C s 79 2.734065 8 C s - - Vector 163 Occ=0.000000D+00 E= 6.058113D+00 - MO Center= 9.5D-01, 7.4D-06, -4.9D-06, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 31.040652 7 C s 79 -31.040663 8 C s - 94 7.787162 9 F s 113 7.787072 10 F s - 132 -7.787104 11 F s 151 -7.787190 12 F s - 63 -6.711628 7 C pz 82 -6.711630 8 C pz - 10 -5.027808 1 C s 29 5.027811 2 C s - - Vector 164 Occ=0.000000D+00 E= 6.808853D+00 - MO Center= 1.0D+00, -8.9D-06, -1.5D-06, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 9.735261 9 F s 113 -9.735329 10 F s - 132 9.735338 11 F s 151 -9.735268 12 F s - 58 -6.154999 7 C py 77 6.154999 8 C py - 90 -2.557849 9 F s 109 2.557867 10 F s - 128 -2.557870 11 F s 147 2.557851 12 F s - - + 60 40.894061 7 C s 79 -40.894072 8 C s + 63 -9.447571 7 C pz 82 -9.447571 8 C pz + 10 -4.577207 1 C s 29 4.577211 2 C s + 98 -3.529622 9 F s 117 -3.530005 10 F s + 136 3.530016 11 F s 155 3.529631 12 F s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-2.497647D+01 - MO Center= 1.0D+00, 1.0D+00, -2.5D-03, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.683911 9 F s 146 -0.686408 12 F s - 108 0.155065 10 F s 127 -0.149673 11 F s - - Vector 2 Occ=1.000000D+00 E=-2.497646D+01 - MO Center= 1.0D+00, 4.8D-01, 8.7D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 146 0.662548 12 F s 89 0.517087 9 F s - 108 0.506207 10 F s 127 -0.150930 11 F s - - Vector 3 Occ=1.000000D+00 E=-2.497646D+01 - MO Center= 1.0D+00, -5.4D-01, 6.2D-03, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 0.672470 11 F s 108 -0.529159 10 F s - 89 0.463606 9 F s 146 0.195607 12 F s - - Vector 4 Occ=1.000000D+00 E=-2.497645D+01 - MO Center= 1.0D+00, -9.4D-01, -9.1D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 0.698546 11 F s 108 0.651970 10 F s - 146 -0.192293 12 F s 89 -0.187937 9 F s - - Vector 5 Occ=1.000000D+00 E=-1.058257D+01 - MO Center= 1.0D+00, 4.3D-09, -8.9D-04, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.701687 7 C s 70 0.702630 8 C s - 52 0.034607 7 C s 71 0.034655 8 C s - - Vector 6 Occ=1.000000D+00 E=-1.058162D+01 - MO Center= 1.0D+00, 3.8D-09, 8.9D-04, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.702951 7 C s 70 -0.702008 8 C s - 52 0.035353 7 C s 71 -0.035306 8 C s - - Vector 7 Occ=1.000000D+00 E=-1.017837D+01 - MO Center= -3.0D+00, 1.1D-09, -4.8D-05, r^2= 4.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.701956 1 C s 20 0.702006 2 C s - 2 0.034169 1 C s 21 0.034172 2 C s - - Vector 8 Occ=1.000000D+00 E=-1.017750D+01 - MO Center= -3.0D+00, 1.2D-09, 4.8D-05, r^2= 4.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.702302 1 C s 20 -0.702251 2 C s - 2 0.034677 1 C s 21 -0.034675 2 C s - - Vector 9 Occ=1.000000D+00 E=-1.524643D+00 - MO Center= 1.0D+00, 1.1D-04, 5.9D-05, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 90 0.236609 9 F s 109 0.236579 10 F s - 128 0.236567 11 F s 147 0.236599 12 F s - 94 0.213510 9 F s 113 0.213483 10 F s - 132 0.213472 11 F s 151 0.213500 12 F s - 52 0.131501 7 C s 71 0.131496 8 C s - + Vector 10 Occ=1.000000D+00 E=-1.511226D+00 MO Center= 1.0D+00, 1.2D-04, -5.8D-05, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -9871,17 +5309,16 @@ File balance: exchanges= 4 moved= 47 time= 0.0 128 -0.244223 11 F s 147 -0.244256 12 F s 94 0.219572 9 F s 113 0.219540 10 F s 132 -0.219549 11 F s 151 -0.219583 12 F s - + Vector 11 Occ=1.000000D+00 E=-1.469219D+00 - MO Center= 1.0D+00, -1.1D-04, 8.4D-05, r^2= 3.0D+00 + MO Center= 1.0D+00, -1.1D-04, 8.3D-05, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 90 0.259235 9 F s 109 -0.259262 10 F s - 128 -0.259247 11 F s 147 0.259217 12 F s - 94 0.225649 9 F s 113 -0.225673 10 F s + 128 -0.259247 11 F s 147 0.259218 12 F s + 94 0.225649 9 F s 113 -0.225672 10 F s 132 -0.225657 11 F s 151 0.225631 12 F s - 54 0.112786 7 C py 73 0.112780 8 C py - + Vector 12 Occ=1.000000D+00 E=-1.458755D+00 MO Center= 1.0D+00, -1.2D-04, -8.3D-05, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -9890,20 +5327,17 @@ File balance: exchanges= 4 moved= 47 time= 0.0 132 0.262340 11 F s 151 -0.262313 12 F s 90 0.258399 9 F s 109 -0.258429 10 F s 128 0.258446 11 F s 147 -0.258415 12 F s - 89 -0.116060 9 F s 108 0.116073 10 F s - + Vector 13 Occ=1.000000D+00 E=-1.020748D+00 - MO Center= 9.9D-01, 1.7D-05, 3.8D-07, r^2= 1.5D+00 + MO Center= 9.9D-01, 1.7D-05, 3.5D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 0.293943 7 C s 71 0.293943 8 C s 56 0.210209 7 C s 75 0.210210 8 C s 55 -0.207083 7 C pz 74 0.207083 8 C pz - 51 -0.141601 7 C s 70 -0.141601 8 C s - 94 -0.121645 9 F s 113 -0.121642 10 F s - + Vector 14 Occ=1.000000D+00 E=-8.782844D-01 - MO Center= 1.0D+00, 7.5D-05, 1.7D-05, r^2= 3.5D+00 + MO Center= 1.0D+00, 7.4D-05, 1.7D-05, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.243247 7 C s 79 -0.243247 8 C s @@ -9911,7 +5345,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 130 0.233533 11 F py 149 -0.233553 12 F py 52 -0.194086 7 C s 71 0.194087 8 C s 56 -0.178278 7 C s 75 0.178279 8 C s - + Vector 15 Occ=1.000000D+00 E=-8.341286D-01 MO Center= 1.0D+00, 2.7D-04, -1.6D-05, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -9919,9 +5353,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 55 0.289517 7 C pz 74 -0.289520 8 C pz 92 -0.256939 9 F py 111 0.256858 10 F py 130 0.256860 11 F py 149 -0.256943 12 F py - 96 -0.136755 9 F py 115 0.136712 10 F py - 134 0.136713 11 F py 153 -0.136757 12 F py - + Vector 16 Occ=1.000000D+00 E=-8.263927D-01 MO Center= 1.0D+00, -2.4D-04, 2.6D-05, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -9931,9 +5363,9 @@ File balance: exchanges= 4 moved= 47 time= 0.0 131 -0.212043 11 F pz 150 0.212051 12 F pz 92 -0.170170 9 F py 111 -0.170280 10 F py 130 -0.170277 11 F py 149 -0.170166 12 F py - + Vector 17 Occ=1.000000D+00 E=-7.834865D-01 - MO Center= 1.0D+00, -5.8D-05, -2.5D-05, r^2= 3.6D+00 + MO Center= 1.0D+00, -5.8D-05, -2.4D-05, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 0.228253 7 C py 73 -0.228259 8 C py @@ -9941,9 +5373,9 @@ File balance: exchanges= 4 moved= 47 time= 0.0 130 0.217045 11 F py 149 0.217025 12 F py 93 -0.210025 9 F pz 112 0.210023 10 F pz 131 0.210026 11 F pz 150 -0.210029 12 F pz - + Vector 18 Occ=1.000000D+00 E=-7.718574D-01 - MO Center= 9.9D-01, 6.6D-05, 9.3D-06, r^2= 2.8D+00 + MO Center= 9.9D-01, 6.6D-05, 9.1D-06, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 0.258095 9 F px 110 0.258071 10 F px @@ -9951,9 +5383,9 @@ File balance: exchanges= 4 moved= 47 time= 0.0 53 0.242985 7 C px 72 0.242985 8 C px 95 0.155581 9 F px 114 0.155565 10 F px 133 0.155563 11 F px 152 0.155579 12 F px - + Vector 19 Occ=1.000000D+00 E=-7.289104D-01 - MO Center= 9.9D-01, 1.4D-04, -7.0D-06, r^2= 3.3D+00 + MO Center= 9.9D-01, 1.4D-04, -6.8D-06, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 0.306252 9 F px 110 0.306207 10 F px @@ -9961,7 +5393,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 60 -0.204025 7 C s 79 0.204024 8 C s 95 0.187802 9 F px 114 0.187773 10 F px 133 -0.187772 11 F px 152 -0.187803 12 F px - + Vector 20 Occ=1.000000D+00 E=-7.247694D-01 MO Center= -3.0D+00, 1.9D-06, -2.1D-07, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -9969,9 +5401,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 2 0.324275 1 C s 21 0.324275 2 C s 6 0.225844 1 C s 25 0.225845 2 C s 1 -0.161299 1 C s 20 -0.161299 2 C s - 5 -0.132738 1 C pz 24 0.132738 2 C pz - 39 0.075267 3 H s 42 0.075266 4 H s - + Vector 21 Occ=1.000000D+00 E=-7.009722D-01 MO Center= 1.0D+00, 1.3D-04, 3.7D-05, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -9981,7 +5411,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 60 -0.226541 7 C s 79 0.226542 8 C s 97 0.188123 9 F pz 116 0.188103 10 F pz 135 0.188097 11 F pz 154 0.188118 12 F pz - + Vector 22 Occ=1.000000D+00 E=-6.802097D-01 MO Center= 9.9D-01, -5.0D-05, 1.6D-04, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -9990,20 +5420,18 @@ File balance: exchanges= 4 moved= 47 time= 0.0 129 -0.336099 11 F px 148 0.336083 12 F px 95 0.210995 9 F px 114 -0.211002 10 F px 133 -0.210977 11 F px 152 0.210969 12 F px - 99 0.051481 9 F px 118 -0.051480 10 F px - + Vector 23 Occ=1.000000D+00 E=-6.738908D-01 MO Center= 1.0D+00, -1.4D-04, -1.6D-04, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 0.340810 9 F px 110 -0.340851 10 F px + 91 0.340811 9 F px 110 -0.340851 10 F px 129 0.340891 11 F px 148 -0.340849 12 F px 95 0.215781 9 F px 114 -0.215805 10 F px 133 0.215829 11 F px 152 -0.215805 12 F px - 99 0.044755 9 F px 118 -0.044757 10 F px - + Vector 24 Occ=1.000000D+00 E=-6.698940D-01 - MO Center= 1.0D+00, 7.6D-04, 5.9D-05, r^2= 3.5D+00 + MO Center= 1.0D+00, 7.6D-04, 5.8D-05, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.274005 9 F py 111 0.273970 10 F py @@ -10011,17 +5439,17 @@ File balance: exchanges= 4 moved= 47 time= 0.0 93 -0.201898 9 F pz 112 0.201551 10 F pz 131 -0.201541 11 F pz 150 0.201885 12 F pz 96 0.170553 9 F py 115 0.170526 10 F py - + Vector 25 Occ=1.000000D+00 E=-6.649091D-01 MO Center= 1.0D+00, -8.0D-04, -3.9D-05, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 0.313320 9 F pz 112 0.313549 10 F pz + 93 0.313321 9 F pz 112 0.313549 10 F pz 131 -0.313557 11 F pz 150 -0.313332 12 F pz 97 0.197123 9 F pz 116 0.197267 10 F pz 135 -0.197272 11 F pz 154 -0.197130 12 F pz 55 -0.192198 7 C pz 74 0.192198 8 C pz - + Vector 26 Occ=1.000000D+00 E=-6.495411D-01 MO Center= 1.0D+00, -1.5D-04, -6.1D-05, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -10031,19 +5459,18 @@ File balance: exchanges= 4 moved= 47 time= 0.0 92 0.248204 9 F py 111 0.248224 10 F py 130 -0.248237 11 F py 149 -0.248216 12 F py 97 -0.160360 9 F pz 116 0.160384 10 F pz - + Vector 27 Occ=1.000000D+00 E=-5.195553D-01 - MO Center= -3.0D+00, 3.5D-06, 5.0D-07, r^2= 2.0D+00 + MO Center= -3.0D+00, 3.5D-06, 4.9D-07, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.280790 1 C s 25 -0.280790 2 C s 2 0.263080 1 C s 21 -0.263080 2 C s 60 -0.213347 7 C s 79 0.213348 8 C s 5 0.179794 1 C pz 24 0.179794 2 C pz - 39 0.145989 3 H s 42 0.145988 4 H s - + Vector 28 Occ=1.000000D+00 E=-4.734842D-01 - MO Center= 9.9D-01, -1.3D-05, -5.6D-06, r^2= 2.1D+00 + MO Center= 9.9D-01, -1.3D-05, -5.7D-06, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.394180 7 C px 72 0.394183 8 C px @@ -10051,57 +5478,50 @@ File balance: exchanges= 4 moved= 47 time= 0.0 91 -0.228081 9 F px 110 -0.228088 10 F px 129 -0.228090 11 F px 148 -0.228083 12 F px 95 -0.162607 9 F px 114 -0.162611 10 F px - + Vector 29 Occ=1.000000D+00 E=-4.185755D-01 - MO Center= -3.0D+00, 4.9D-06, 1.4D-07, r^2= 1.7D+00 + MO Center= -3.0D+00, 4.9D-06, 1.3D-07, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.360340 1 C py 23 0.360340 2 C py 39 0.151958 3 H s 42 -0.151956 4 H s 45 -0.151956 5 H s 48 0.151958 6 H s - 8 0.141559 1 C py 27 0.141559 2 C py - 40 0.060541 3 H s 43 -0.060538 4 H s - + Vector 30 Occ=1.000000D+00 E=-3.804857D-01 - MO Center= -3.0D+00, -4.5D-06, -1.9D-07, r^2= 1.8D+00 + MO Center= -3.0D+00, -4.5D-06, -1.8D-07, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.430860 1 C pz 24 -0.430860 2 C pz - 39 0.129494 3 H s 42 0.129497 4 H s - 45 0.129497 5 H s 48 0.129495 6 H s - 9 0.119652 1 C pz 28 -0.119652 2 C pz - 40 0.090421 3 H s 43 0.090421 4 H s - + Vector 31 Occ=1.000000D+00 E=-2.945934D-01 - MO Center= -3.0D+00, -1.7D-06, 1.6D-07, r^2= 2.2D+00 + MO Center= -3.0D+00, -1.7D-06, 1.7D-07, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.341161 1 C py 23 -0.341161 2 C py 39 0.196930 3 H s 42 -0.196930 4 H s 45 0.196930 5 H s 48 -0.196930 6 H s 8 0.180909 1 C py 27 -0.180910 2 C py - 40 0.123032 3 H s 43 -0.123029 4 H s - + Vector 32 Occ=1.000000D+00 E=-2.382050D-01 MO Center= 1.1D+00, -3.6D-04, -8.6D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.825153 7 C s 79 1.824263 8 C s + 60 1.825148 7 C s 79 1.824267 8 C s 98 -0.781069 9 F s 117 -0.781236 10 F s - 136 -0.781249 11 F s 155 -0.781068 12 F s - 63 0.600654 7 C pz 82 -0.600924 8 C pz + 136 -0.781249 11 F s 155 -0.781069 12 F s + 63 0.600655 7 C pz 82 -0.600923 8 C pz 11 -0.413189 1 C px 30 -0.413171 2 C px - + Vector 33 Occ=0.000000D+00 E=-2.121822D-01 MO Center= 9.7D-01, 7.2D-06, 4.0D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 14.307877 7 C s 79 -14.307920 8 C s - 63 -4.903057 7 C pz 82 -4.903063 8 C pz + 60 14.307880 7 C s 79 -14.307922 8 C s + 63 -4.903058 7 C pz 82 -4.903064 8 C pz 10 -2.693509 1 C s 29 2.693519 2 C s 13 0.741534 1 C pz 32 0.741540 2 C pz 98 0.298807 9 F s 117 0.298787 10 F s - + Vector 34 Occ=0.000000D+00 E=-2.058476D-01 MO Center= 9.7D-01, 3.8D-04, 1.6D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -10111,37 +5531,36 @@ File balance: exchanges= 4 moved= 47 time= 0.0 136 0.609327 11 F s 155 -0.609516 12 F s 58 0.323688 7 C py 77 0.323685 8 C py 101 0.187360 9 F pz 120 -0.187359 10 F pz - + Vector 35 Occ=0.000000D+00 E=-1.875678D-01 MO Center= 1.0D+00, -1.9D-06, 1.6D-04, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 3.979130 7 C s 79 -3.979048 8 C s + 60 3.979129 7 C s 79 -3.979047 8 C s 63 -1.083495 7 C pz 82 -1.083027 8 C pz 61 -0.743407 7 C px 80 0.743009 8 C px 57 -0.553528 7 C px 76 0.553582 8 C px 53 -0.509336 7 C px 72 0.509382 8 C px - + Vector 36 Occ=0.000000D+00 E=-1.858257D-01 - MO Center= 1.2D-01, -5.1D-07, -1.0D-04, r^2= 1.1D+01 + MO Center= 1.2D-01, -5.2D-07, -1.0D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 1.001645 7 C px 80 1.001991 8 C px - 60 -0.778568 7 C s 79 -0.780024 8 C s - 63 0.611206 7 C pz 82 -0.611592 8 C pz - 10 0.405587 1 C s 29 0.405744 2 C s + 60 -0.778570 7 C s 79 -0.780022 8 C s + 63 0.611207 7 C pz 82 -0.611591 8 C pz + 10 0.405587 1 C s 29 0.405743 2 C s 11 0.376155 1 C px 30 0.376246 2 C px - + Vector 37 Occ=0.000000D+00 E=-1.566428D-01 MO Center= 1.4D+00, 1.0D-05, -2.3D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 2.300783 7 C pz 82 -2.300920 8 C pz + 63 2.300785 7 C pz 82 -2.300918 8 C pz 101 -0.331631 9 F pz 120 -0.331632 10 F pz 139 0.331636 11 F pz 158 0.331637 12 F pz - 13 -0.247150 1 C pz 32 0.247161 2 C pz - 10 0.123760 1 C s 29 0.123837 2 C s - + 13 -0.247151 1 C pz 32 0.247161 2 C pz + Vector 38 Occ=0.000000D+00 E=-1.532836D-01 MO Center= 1.1D+00, 3.7D-05, -5.3D-06, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -10151,17 +5570,17 @@ File balance: exchanges= 4 moved= 47 time= 0.0 136 -0.907967 11 F s 155 0.907996 12 F s 12 -0.455788 1 C py 31 0.455789 2 C py 58 0.331929 7 C py 77 -0.331931 8 C py - + Vector 39 Occ=0.000000D+00 E=-1.294029D-01 MO Center= 1.8D+00, 4.8D-06, -1.5D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 8.085942 7 C s 79 -8.085929 8 C s + 60 8.085933 7 C s 79 -8.085919 8 C s 61 -4.153266 7 C px 80 4.153269 8 C px - 10 -2.015442 1 C s 29 2.015441 2 C s - 63 -1.498587 7 C pz 82 -1.498570 8 C pz + 10 -2.015441 1 C s 29 2.015439 2 C s + 63 -1.498584 7 C pz 82 -1.498567 8 C pz 11 -1.271593 1 C px 30 1.271590 2 C px - + Vector 40 Occ=0.000000D+00 E=-1.237180D-01 MO Center= 1.1D+00, -1.3D-05, -3.2D-06, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -10171,29 +5590,29 @@ File balance: exchanges= 4 moved= 47 time= 0.0 136 0.464194 11 F s 155 -0.464146 12 F s 58 -0.409430 7 C py 77 -0.409428 8 C py 94 0.405644 9 F s 113 -0.405654 10 F s - + Vector 41 Occ=0.000000D+00 E=-1.184346D-01 MO Center= 1.1D+00, -9.3D-06, 1.8D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 43.890797 7 C s 79 -43.890786 8 C s - 63 -11.376985 7 C pz 82 -11.376960 8 C pz - 10 -6.239713 1 C s 29 6.239708 2 C s - 13 1.260373 1 C pz 32 1.260370 2 C pz + 60 43.890791 7 C s 79 -43.890779 8 C s + 63 -11.376983 7 C pz 82 -11.376959 8 C pz + 10 -6.239711 1 C s 29 6.239706 2 C s + 13 1.260372 1 C pz 32 1.260369 2 C pz 56 1.064834 7 C s 75 -1.064826 8 C s - + Vector 42 Occ=0.000000D+00 E=-1.123664D-01 MO Center= -1.7D+00, 2.7D-06, -3.4D-06, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.648309 7 C px 80 0.648304 8 C px - 60 -0.526178 7 C s 79 -0.526993 8 C s - 63 0.445438 7 C pz 82 -0.445652 8 C pz + 60 -0.526170 7 C s 79 -0.527000 8 C s + 63 0.445436 7 C pz 82 -0.445655 8 C pz 3 0.353812 1 C px 22 0.353813 2 C px 11 0.294351 1 C px 30 0.294360 2 C px - - Vector 43 Occ=0.000000D+00 E=-2.532305D-02 - MO Center= 8.0D-01, 7.1D-05, 7.5D-05, r^2= 9.1D+00 + + Vector 43 Occ=0.000000D+00 E=-2.532304D-02 + MO Center= 8.0D-01, 7.1D-05, 7.4D-05, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.089475 7 C s 75 1.089481 8 C s @@ -10201,47 +5620,47 @@ File balance: exchanges= 4 moved= 47 time= 0.0 138 -0.728719 11 F py 157 0.728812 12 F py 10 -0.589664 1 C s 29 -0.589483 2 C s 98 -0.402420 9 F s 117 -0.402389 10 F s - - Vector 44 Occ=0.000000D+00 E=-1.643592D-02 - MO Center= 9.4D-01, 2.2D-07, -3.8D-05, r^2= 9.0D+00 + + Vector 44 Occ=0.000000D+00 E=-1.643591D-02 + MO Center= 9.4D-01, 2.3D-07, -3.8D-05, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 43.448111 7 C s 79 -43.448143 8 C s + 60 43.448108 7 C s 79 -43.448141 8 C s 63 -10.338184 7 C pz 82 -10.338188 8 C pz - 10 -5.829499 1 C s 29 5.829525 2 C s + 10 -5.829497 1 C s 29 5.829522 2 C s 98 -1.637306 9 F s 117 -1.637321 10 F s 136 1.637355 11 F s 155 1.637321 12 F s - + Vector 45 Occ=0.000000D+00 E=-1.403090D-02 MO Center= 8.9D-01, 2.8D-05, 2.2D-05, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 0.682103 9 F px 118 -0.682062 10 F px + 99 0.682102 9 F px 118 -0.682062 10 F px 137 -0.682047 11 F px 156 0.682087 12 F px - 98 -0.466030 9 F s 117 0.466112 10 F s - 136 0.466097 11 F s 155 -0.466069 12 F s + 98 -0.466030 9 F s 117 0.466111 10 F s + 136 0.466097 11 F s 155 -0.466068 12 F s 58 0.225213 7 C py 77 0.225220 8 C py - - Vector 46 Occ=0.000000D+00 E= 3.477367D-03 + + Vector 46 Occ=0.000000D+00 E= 3.477369D-03 MO Center= 7.4D-01, 1.4D-05, 2.9D-05, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.325282 7 C s 75 1.325241 8 C s - 60 -1.307224 7 C s 79 -1.306292 8 C s + 60 -1.307227 7 C s 79 -1.306289 8 C s 94 -0.469871 9 F s 98 0.468628 9 F s 113 -0.469862 10 F s 117 0.468657 10 F s 132 -0.469850 11 F s 136 0.468640 11 F s - + Vector 47 Occ=0.000000D+00 E= 2.031447D-02 MO Center= 7.2D-01, 5.5D-05, -6.0D-05, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 9.792180 7 C s 79 -9.792216 8 C s - 63 -2.485623 7 C pz 82 -2.485630 8 C pz + 60 9.792181 7 C s 79 -9.792218 8 C s + 63 -2.485624 7 C pz 82 -2.485630 8 C pz 59 -1.231031 7 C pz 78 -1.231049 8 C pz 100 -0.899225 9 F py 119 0.899109 10 F py 138 -0.899141 11 F py 157 0.899246 12 F py - + Vector 48 Occ=0.000000D+00 E= 2.629838D-02 MO Center= 1.0D+00, 4.9D-05, 1.8D-05, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -10251,7 +5670,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 98 -0.645774 9 F s 117 0.645655 10 F s 136 0.645651 11 F s 155 -0.645780 12 F s 58 0.631389 7 C py 77 0.631373 8 C py - + Vector 49 Occ=0.000000D+00 E= 6.180274D-02 MO Center= 8.5D-01, 7.8D-05, -2.3D-05, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -10261,17 +5680,17 @@ File balance: exchanges= 4 moved= 47 time= 0.0 137 0.849161 11 F px 156 -0.849277 12 F px 98 -0.594717 9 F s 117 0.594672 10 F s 136 -0.594708 11 F s 155 0.594751 12 F s - + Vector 50 Occ=0.000000D+00 E= 8.322604D-02 - MO Center= -2.7D-01, 1.6D-05, 1.9D-04, r^2= 1.3D+01 + MO Center= -2.7D-01, 1.5D-05, 1.9D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 16.976513 7 C s 79 -16.976658 8 C s - 10 -6.746895 1 C s 29 6.746853 2 C s - 63 -4.779446 7 C pz 82 -4.779343 8 C pz + 60 16.976510 7 C s 79 -16.976655 8 C s + 10 -6.746892 1 C s 29 6.746851 2 C s + 63 -4.779445 7 C pz 82 -4.779342 8 C pz 61 -1.876187 7 C px 80 1.876086 8 C px - 13 1.708888 1 C pz 32 1.708889 2 C pz - + 13 1.708887 1 C pz 32 1.708889 2 C pz + Vector 51 Occ=0.000000D+00 E= 9.147699D-02 MO Center= 2.0D+00, 4.0D-04, -6.4D-05, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -10281,7 +5700,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 136 -0.987668 11 F s 155 -0.987596 12 F s 99 -0.853770 9 F px 118 -0.853737 10 F px 137 -0.853766 11 F px 156 -0.853797 12 F px - + Vector 52 Occ=0.000000D+00 E= 9.249134D-02 MO Center= 1.1D+00, -4.2D-04, 5.0D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -10291,279 +5710,278 @@ File balance: exchanges= 4 moved= 47 time= 0.0 62 -1.186922 7 C py 81 -1.186780 8 C py 98 -0.239058 9 F s 117 0.238182 10 F s 136 0.238141 11 F s 155 -0.239017 12 F s - + Vector 53 Occ=0.000000D+00 E= 1.128746D-01 - MO Center= 1.0D+00, 1.0D-04, -5.4D-06, r^2= 1.2D+01 + MO Center= 1.0D+00, 1.0D-04, -5.3D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 4.454252 7 C py 81 -4.454249 8 C py - 100 -1.391278 9 F py 119 -1.391321 10 F py - 138 1.391414 11 F py 157 1.391369 12 F py + 62 4.454253 7 C py 81 -4.454249 8 C py + 100 -1.391279 9 F py 119 -1.391321 10 F py + 138 1.391414 11 F py 157 1.391368 12 F py 101 -1.158269 9 F pz 120 1.158178 10 F pz 139 1.158192 11 F pz 158 -1.158292 12 F pz - + Vector 54 Occ=0.000000D+00 E= 1.188404D-01 MO Center= -1.1D+00, -1.7D-04, 8.7D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 7.817493 7 C s 79 -7.819103 8 C s + 60 7.817492 7 C s 79 -7.819102 8 C s 10 -6.799132 1 C s 29 6.799120 2 C s - 63 -2.467538 7 C pz 82 -2.465255 8 C pz + 63 -2.467537 7 C pz 82 -2.465255 8 C pz 13 1.696569 1 C pz 32 1.696527 2 C pz 61 -1.562313 7 C px 80 1.562756 8 C px - + Vector 55 Occ=0.000000D+00 E= 1.200240D-01 MO Center= 8.6D-01, 1.2D-05, -9.4D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 2.200040 7 C pz 82 -2.202863 8 C pz - 60 1.636289 7 C s 79 1.626956 8 C s + 63 2.200041 7 C pz 82 -2.202862 8 C pz + 60 1.636286 7 C s 79 1.626959 8 C s 98 -1.445393 9 F s 117 -1.445101 10 F s - 136 -1.445184 11 F s 155 -1.445484 12 F s + 136 -1.445184 11 F s 155 -1.445485 12 F s 101 -0.832317 9 F pz 120 -0.832359 10 F pz - + Vector 56 Occ=0.000000D+00 E= 1.392287D-01 MO Center= 1.2D+00, 9.6D-05, 5.1D-04, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 2.873087 9 F s 117 -2.872591 10 F s - 136 -2.872226 11 F s 155 2.872729 12 F s - 58 -0.828513 7 C py 77 -0.828402 8 C py + 98 2.873087 9 F s 117 -2.872590 10 F s + 136 -2.872227 11 F s 155 2.872729 12 F s + 58 -0.828512 7 C py 77 -0.828402 8 C py 94 -0.773414 9 F s 113 0.773308 10 F s 132 0.773294 11 F s 151 -0.773401 12 F s - + Vector 57 Occ=0.000000D+00 E= 1.414022D-01 MO Center= 1.0D+00, 1.6D-05, -5.4D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 1.189812 9 F py 119 1.189866 10 F py + 100 1.189813 9 F py 119 1.189866 10 F py 138 -1.190335 11 F py 157 -1.190279 12 F py - 101 -0.848485 9 F pz 120 0.848389 10 F pz + 101 -0.848485 9 F pz 120 0.848388 10 F pz 139 0.848289 11 F pz 158 -0.848390 12 F pz 62 -0.602504 7 C py 81 0.602086 8 C py - + Vector 58 Occ=0.000000D+00 E= 1.496560D-01 MO Center= -1.0D-01, -2.2D-04, -5.1D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.878504 7 C s 79 2.878650 8 C s - 98 -2.479350 9 F s 117 -2.480126 10 F s + 98 -2.479349 9 F s 117 -2.480126 10 F s 136 -2.480119 11 F s 155 -2.479342 12 F s 63 -1.560323 7 C pz 82 1.560380 8 C pz 61 -1.462200 7 C px 80 -1.462197 8 C px - + Vector 59 Occ=0.000000D+00 E= 1.699222D-01 MO Center= 8.1D-01, -4.9D-05, -4.5D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 8.025538 7 C s 79 -8.025588 8 C s + 60 8.025536 7 C s 79 -8.025586 8 C s 61 -4.678681 7 C px 80 4.678707 8 C px - 10 -2.594639 1 C s 29 2.594635 2 C s + 10 -2.594637 1 C s 29 2.594633 2 C s 11 -1.609517 1 C px 30 1.609528 2 C px 99 1.087097 9 F px 118 1.087115 10 F px - + Vector 60 Occ=0.000000D+00 E= 1.771720D-01 - MO Center= -3.6D+00, 2.3D-04, 2.0D-05, r^2= 9.5D+00 + MO Center= -3.6D+00, 2.3D-04, 1.9D-05, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.879476 1 C s 29 0.879479 2 C s - 98 0.603931 9 F s 117 0.604048 10 F s + 98 0.603932 9 F s 117 0.604049 10 F s 136 0.604061 11 F s 155 0.603946 12 F s 41 -0.586590 3 H s 44 -0.586483 4 H s - 47 -0.586467 5 H s 50 -0.586571 6 H s - + 47 -0.586466 5 H s 50 -0.586571 6 H s + Vector 61 Occ=0.000000D+00 E= 1.971462D-01 - MO Center= 1.0D+00, 5.6D-05, -2.5D-05, r^2= 9.6D+00 + MO Center= 1.0D+00, 5.6D-05, -2.6D-05, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.030187 9 F s 117 -4.029755 10 F s + 98 4.030187 9 F s 117 -4.029756 10 F s 136 4.029834 11 F s 155 -4.030266 12 F s 58 -2.123448 7 C py 77 2.123469 8 C py 41 -1.617959 3 H s 44 1.617938 4 H s - 47 -1.617917 5 H s 50 1.617938 6 H s - + 47 -1.617919 5 H s 50 1.617939 6 H s + Vector 62 Occ=0.000000D+00 E= 1.990237D-01 - MO Center= -3.2D+00, -2.3D-04, 9.1D-06, r^2= 9.2D+00 + MO Center= -3.2D+00, -2.3D-04, 9.3D-06, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.000780 3 H s 44 -1.000861 4 H s - 47 -1.000864 5 H s 50 1.000793 6 H s + 41 1.000781 3 H s 44 -1.000862 4 H s + 47 -1.000863 5 H s 50 1.000792 6 H s 40 0.406978 3 H s 43 -0.407013 4 H s 46 -0.407011 5 H s 49 0.406979 6 H s 8 -0.344978 1 C py 27 -0.344975 2 C py - + Vector 63 Occ=0.000000D+00 E= 2.076770D-01 MO Center= -3.4D+00, 6.5D-05, 2.3D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.842983 1 C s 29 -2.842998 2 C s + 10 2.842984 1 C s 29 -2.842999 2 C s 41 -0.945093 3 H s 44 -0.945012 4 H s 47 0.945028 5 H s 50 0.945096 6 H s 6 0.837469 1 C s 25 -0.837481 2 C s - 60 -0.831791 7 C s 79 0.831792 8 C s - + 60 -0.831793 7 C s 79 0.831794 8 C s + Vector 64 Occ=0.000000D+00 E= 2.468419D-01 - MO Center= 1.0D+00, 3.1D-04, -8.2D-06, r^2= 3.9D+00 + MO Center= 1.0D+00, 3.1D-04, -8.1D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 1.973180 7 C py 81 -1.973186 8 C py 98 -1.247530 9 F s 117 1.245381 10 F s - 136 -1.245398 11 F s 155 1.247547 12 F s + 136 -1.245397 11 F s 155 1.247548 12 F s 58 1.077562 7 C py 77 -1.077562 8 C py 12 -0.730172 1 C py 31 0.730169 2 C py - - Vector 65 Occ=0.000000D+00 E= 2.510953D-01 - MO Center= 7.7D-01, -3.7D-04, 4.1D-07, r^2= 7.1D+00 + + Vector 65 Occ=0.000000D+00 E= 2.510954D-01 + MO Center= 7.7D-01, -3.7D-04, 4.0D-07, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 38.826612 7 C s 79 -38.826644 8 C s - 63 -9.081771 7 C pz 82 -9.081784 8 C pz - 10 -8.000406 1 C s 29 8.000430 2 C s + 60 38.826592 7 C s 79 -38.826623 8 C s + 63 -9.081766 7 C pz 82 -9.081780 8 C pz + 10 -8.000394 1 C s 29 8.000417 2 C s 56 3.949208 7 C s 75 -3.949231 8 C s - 98 -2.594610 9 F s 117 -2.595771 10 F s - + 98 -2.594608 9 F s 117 -2.595770 10 F s + Vector 66 Occ=0.000000D+00 E= 2.540718D-01 MO Center= -3.2D+00, -3.1D-05, 5.6D-06, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.958620 1 C s 29 0.958440 2 C s - 98 0.778970 9 F s 117 0.778995 10 F s - 136 0.778929 11 F s 155 0.778900 12 F s - 60 -0.578682 7 C s 79 -0.577586 8 C s - 11 -0.504531 1 C px 30 -0.504548 2 C px - + 10 0.958616 1 C s 29 0.958445 2 C s + 98 0.778969 9 F s 117 0.778994 10 F s + 136 0.778930 11 F s 155 0.778902 12 F s + 60 -0.578659 7 C s 79 -0.577609 8 C s + 11 -0.504532 1 C px 30 -0.504547 2 C px + Vector 67 Occ=0.000000D+00 E= 2.629081D-01 - MO Center= -3.0D+00, 3.0D-05, -6.0D-06, r^2= 1.2D+01 + MO Center= -3.0D+00, 3.0D-05, -5.9D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.573562 1 C pz 32 -1.573430 2 C pz 6 0.369416 1 C s 25 0.369408 2 C s 63 -0.336134 7 C pz 82 0.335902 8 C pz 10 0.305053 1 C s 29 0.305522 2 C s - 56 -0.121339 7 C s 75 -0.121415 8 C s - + Vector 68 Occ=0.000000D+00 E= 2.672863D-01 - MO Center= -3.1D+00, 2.8D-06, -1.2D-06, r^2= 1.7D+01 + MO Center= -3.1D+00, 2.5D-06, -1.7D-06, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 3.494568 3 H s 44 -3.494450 4 H s - 47 3.494429 5 H s 50 -3.494544 6 H s - 12 -1.733413 1 C py 31 1.733397 2 C py + 41 3.494569 3 H s 44 -3.494451 4 H s + 47 3.494431 5 H s 50 -3.494546 6 H s + 12 -1.733414 1 C py 31 1.733399 2 C py 62 -0.742262 7 C py 81 0.742263 8 C py - 98 0.707552 9 F s 117 -0.707455 10 F s - - Vector 69 Occ=0.000000D+00 E= 2.859300D-01 - MO Center= 3.7D-01, -6.8D-05, 1.5D-06, r^2= 9.3D+00 + 98 0.707552 9 F s 117 -0.707456 10 F s + + Vector 69 Occ=0.000000D+00 E= 2.859301D-01 + MO Center= 3.7D-01, -6.8D-05, 1.6D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 40.352001 7 C s 79 -40.351987 8 C s - 10 -11.243673 1 C s 29 11.243624 2 C s - 63 -8.882020 7 C pz 82 -8.882014 8 C pz - 98 -3.436069 9 F s 117 -3.436321 10 F s - 136 3.436314 11 F s 155 3.436061 12 F s - + 60 40.352017 7 C s 79 -40.352002 8 C s + 10 -11.243666 1 C s 29 11.243616 2 C s + 63 -8.882024 7 C pz 82 -8.882018 8 C pz + 98 -3.436070 9 F s 117 -3.436322 10 F s + 136 3.436315 11 F s 155 3.436062 12 F s + Vector 70 Occ=0.000000D+00 E= 3.080903D-01 - MO Center= -3.2D+00, 2.2D-04, -1.2D-07, r^2= 1.0D+01 + MO Center= -3.2D+00, 2.2D-04, -2.8D-07, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.640363 3 H s 44 -1.640132 4 H s - 47 -1.640122 5 H s 50 1.640356 6 H s + 41 1.640362 3 H s 44 -1.640132 4 H s + 47 -1.640123 5 H s 50 1.640358 6 H s 40 -0.900674 3 H s 43 0.900621 4 H s 46 0.900616 5 H s 49 -0.900669 6 H s 8 0.617881 1 C py 27 0.617874 2 C py - - Vector 71 Occ=0.000000D+00 E= 3.204837D-01 - MO Center= -3.0D+00, -5.9D-05, 4.5D-05, r^2= 1.3D+01 + + Vector 71 Occ=0.000000D+00 E= 3.204838D-01 + MO Center= -3.0D+00, -5.9D-05, 4.6D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 29.057318 1 C s 29 -29.057603 2 C s - 13 -10.728863 1 C pz 32 -10.728806 2 C pz - 60 -9.470029 7 C s 79 9.470080 8 C s - 41 3.120210 3 H s 44 3.120432 4 H s - 47 -3.120314 5 H s 50 -3.120083 6 H s - + 10 29.057311 1 C s 29 -29.057598 2 C s + 13 -10.728860 1 C pz 32 -10.728803 2 C pz + 60 -9.470027 7 C s 79 9.470079 8 C s + 41 3.120208 3 H s 44 3.120434 4 H s + 47 -3.120314 5 H s 50 -3.120080 6 H s + Vector 72 Occ=0.000000D+00 E= 3.268874D-01 MO Center= -2.8D+00, -1.3D-04, 1.2D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.474000 1 C s 29 4.479878 2 C s + 10 4.474114 1 C s 29 4.479764 2 C s 41 -1.975064 3 H s 44 -1.974978 4 H s - 47 -1.975190 5 H s 50 -1.975281 6 H s - 13 1.123940 1 C pz 32 -1.122599 2 C pz - 6 -0.965162 1 C s 25 -0.964601 2 C s - + 47 -1.975190 5 H s 50 -1.975280 6 H s + 13 1.123910 1 C pz 32 -1.122629 2 C pz + 6 -0.965154 1 C s 25 -0.964608 2 C s + Vector 73 Occ=0.000000D+00 E= 3.270317D-01 MO Center= -3.4D+00, -1.8D-06, -1.5D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 19.787983 7 C s 79 -19.787566 8 C s - 10 -12.136273 1 C s 29 12.133362 2 C s - 63 -5.396114 7 C pz 82 -5.395960 8 C pz - 13 3.098737 1 C pz 32 3.099473 2 C pz - 11 2.080957 1 C px 30 -2.081067 2 C px - + 60 19.787998 7 C s 79 -19.787592 8 C s + 10 -12.136264 1 C s 29 12.133429 2 C s + 63 -5.396117 7 C pz 82 -5.395966 8 C pz + 13 3.098756 1 C pz 32 3.099474 2 C pz + 11 2.080957 1 C px 30 -2.081065 2 C px + Vector 74 Occ=0.000000D+00 E= 3.413994D-01 - MO Center= -3.0D+00, 1.3D-04, -4.1D-05, r^2= 1.6D+01 + MO Center= -3.0D+00, 1.3D-04, -4.2D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 12.301398 1 C s 29 -12.301513 2 C s - 60 3.780708 7 C s 79 -3.780689 8 C s - 41 -2.696026 3 H s 44 -2.695433 4 H s - 47 2.695442 5 H s 50 2.696116 6 H s - 13 -1.254849 1 C pz 32 -1.254826 2 C pz - + 10 12.301387 1 C s 29 -12.301504 2 C s + 60 3.780717 7 C s 79 -3.780697 8 C s + 41 -2.696032 3 H s 44 -2.695428 4 H s + 47 2.695448 5 H s 50 2.696112 6 H s + 13 -1.254846 1 C pz 32 -1.254822 2 C pz + Vector 75 Occ=0.000000D+00 E= 3.421958D-01 - MO Center= -3.1D+00, -1.0D-04, 1.1D-05, r^2= 1.4D+01 + MO Center= -3.1D+00, -1.0D-04, 8.9D-06, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 3.898098 3 H s 44 -3.898196 4 H s - 47 -3.898134 5 H s 50 3.897987 6 H s - 12 -2.772348 1 C py 31 -2.772247 2 C py + 41 3.898088 3 H s 44 -3.898191 4 H s + 47 -3.898137 5 H s 50 3.897996 6 H s + 12 -2.772340 1 C py 31 -2.772255 2 C py 40 0.576275 3 H s 43 -0.576202 4 H s - 46 -0.576201 5 H s 49 0.576280 6 H s - + 46 -0.576202 5 H s 49 0.576280 6 H s + Vector 76 Occ=0.000000D+00 E= 3.711383D-01 - MO Center= -3.0D+00, -1.3D-04, -2.3D-05, r^2= 1.8D+01 + MO Center= -3.0D+00, -1.3D-04, -2.0D-05, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 8.210119 1 C py 31 -8.210156 2 C py - 41 -7.890519 3 H s 44 7.890694 4 H s - 47 -7.890750 5 H s 50 7.890575 6 H s - 98 -1.174570 9 F s 117 1.174698 10 F s - 136 -1.174705 11 F s 155 1.174578 12 F s - + 12 8.210123 1 C py 31 -8.210155 2 C py + 41 -7.890523 3 H s 44 7.890698 4 H s + 47 -7.890747 5 H s 50 7.890572 6 H s + 98 -1.174571 9 F s 117 1.174698 10 F s + 136 -1.174704 11 F s 155 1.174578 12 F s + Vector 77 Occ=0.000000D+00 E= 3.897029D-01 - MO Center= -6.7D-01, -1.9D-05, -2.4D-06, r^2= 1.1D+01 + MO Center= -6.7D-01, -1.9D-05, -2.5D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -1.860198 7 C s 79 -1.860247 8 C s - 10 1.761948 1 C s 29 1.761689 2 C s + 60 -1.860197 7 C s 79 -1.860248 8 C s + 10 1.761947 1 C s 29 1.761690 2 C s 40 -1.166405 3 H s 43 -1.166434 4 H s 46 -1.166430 5 H s 49 -1.166401 6 H s 61 0.949719 7 C px 80 0.949716 8 C px - + Vector 78 Occ=0.000000D+00 E= 4.516853D-01 - MO Center= -1.1D+00, -1.2D-05, 4.2D-06, r^2= 8.4D+00 + MO Center= -1.1D+00, -1.2D-05, 4.1D-06, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.705853 1 C s 29 2.705253 2 C s - 60 -1.047095 7 C s 79 -1.046975 8 C s + 10 2.705850 1 C s 29 2.705256 2 C s + 60 -1.047093 7 C s 79 -1.046977 8 C s 40 -0.878130 3 H s 43 -0.878144 4 H s 46 -0.878125 5 H s 49 -0.878112 6 H s - 41 -0.736829 3 H s 44 -0.736889 4 H s - + 41 -0.736830 3 H s 44 -0.736889 4 H s + Vector 79 Occ=0.000000D+00 E= 4.628433D-01 - MO Center= -2.8D+00, 9.3D-07, -5.7D-06, r^2= 1.0D+01 + MO Center= -2.8D+00, 1.2D-06, -5.6D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 42.051759 1 C s 29 -42.051794 2 C s - 13 -12.038834 1 C pz 32 -12.038834 2 C pz - 60 -11.452781 7 C s 79 11.452795 8 C s + 10 42.051762 1 C s 29 -42.051796 2 C s + 13 -12.038835 1 C pz 32 -12.038835 2 C pz + 60 -11.452788 7 C s 79 11.452803 8 C s 11 2.128005 1 C px 30 -2.128014 2 C px - 63 1.962398 7 C pz 82 1.962404 8 C pz - + 63 1.962400 7 C pz 82 1.962406 8 C pz + Vector 80 Occ=0.000000D+00 E= 4.832107D-01 - MO Center= 1.0D+00, 1.2D-05, 1.6D-06, r^2= 3.6D+00 + MO Center= 1.0D+00, 1.2D-05, 1.5D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.951404 7 C pz 78 -1.951379 8 C pz @@ -10571,847 +5989,27 @@ File balance: exchanges= 4 moved= 47 time= 0.0 63 0.531588 7 C pz 82 -0.531600 8 C pz 98 -0.518968 9 F s 117 -0.519037 10 F s 136 -0.519022 11 F s 155 -0.518954 12 F s - + Vector 81 Occ=0.000000D+00 E= 4.991603D-01 - MO Center= -1.9D+00, 1.1D-05, -7.0D-06, r^2= 8.8D+00 + MO Center= -1.9D+00, 1.1D-05, -6.9D-06, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 11.245417 1 C s 29 -11.245440 2 C s - 60 -2.938460 7 C s 79 2.938473 8 C s + 10 11.245421 1 C s 29 -11.245444 2 C s + 60 -2.938462 7 C s 79 2.938475 8 C s 6 2.848799 1 C s 25 -2.848803 2 C s 11 1.756537 1 C px 30 -1.756544 2 C px 9 -1.710298 1 C pz 28 -1.710295 2 C pz - + Vector 82 Occ=0.000000D+00 E= 5.597900D-01 MO Center= 9.2D-02, 2.3D-05, 1.8D-06, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 9.680030 1 C s 29 -9.680031 2 C s - 60 -9.348730 7 C s 79 9.348736 8 C s + 10 9.680032 1 C s 29 -9.680033 2 C s + 60 -9.348732 7 C s 79 9.348738 8 C s 57 1.914780 7 C px 76 -1.914777 8 C px - 63 1.869184 7 C pz 82 1.869184 8 C pz - 61 1.314269 7 C px 80 -1.314271 8 C px - - Vector 83 Occ=0.000000D+00 E= 5.660931D-01 - MO Center= -3.2D+00, -4.6D-05, -4.5D-07, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 10.370010 1 C py 31 -10.370010 2 C py - 41 -7.409550 3 H s 44 7.409603 4 H s - 47 -7.409603 5 H s 50 7.409550 6 H s - 40 -2.210058 3 H s 43 2.210115 4 H s - 46 -2.210116 5 H s 49 2.210059 6 H s - - Vector 84 Occ=0.000000D+00 E= 6.150370D-01 - MO Center= 9.8D-01, -3.3D-06, -1.4D-07, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 2.467121 7 C py 77 2.467119 8 C py - 98 -2.472137 9 F s 117 2.472106 10 F s - 136 2.472111 11 F s 155 -2.472140 12 F s - 100 0.916808 9 F py 119 0.916790 10 F py - 138 0.916792 11 F py 157 0.916809 12 F py - - Vector 85 Occ=0.000000D+00 E= 6.823564D-01 - MO Center= 8.1D-01, -2.7D-06, 1.2D-06, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 59 6.396915 7 C pz 78 6.396912 8 C pz - 10 5.312445 1 C s 29 -5.312425 2 C s - 56 -3.056698 7 C s 75 3.056726 8 C s - 98 -2.323764 9 F s 117 -2.323804 10 F s - 136 2.323793 11 F s 155 2.323756 12 F s - - Vector 86 Occ=0.000000D+00 E= 6.842091D-01 - MO Center= -3.0D+00, 2.6D-06, -6.2D-07, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.300445 1 C pz 28 -1.300447 2 C pz - 13 -1.192012 1 C pz 32 1.192000 2 C pz - 5 -0.553575 1 C pz 24 0.553573 2 C pz - 10 -0.446921 1 C s 29 -0.447014 2 C s - 6 0.333017 1 C s 25 0.333012 2 C s - - Vector 87 Occ=0.000000D+00 E= 7.636409D-01 - MO Center= -8.8D-01, -4.7D-06, -4.6D-06, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 3.477879 7 C s 75 3.477857 8 C s - 52 -1.074963 7 C s 71 -1.074963 8 C s - 59 1.060320 7 C pz 78 -1.060359 8 C pz - 98 -0.920210 9 F s 117 -0.920238 10 F s - 136 -0.920250 11 F s 155 -0.920224 12 F s - - Vector 88 Occ=0.000000D+00 E= 8.385862D-01 - MO Center= -3.0D+00, 2.6D-07, -5.9D-07, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 2.083393 3 H s 44 -2.083387 4 H s - 47 -2.083391 5 H s 50 2.083403 6 H s - 12 -1.697756 1 C py 31 -1.697765 2 C py - 8 1.150894 1 C py 27 1.150894 2 C py - 4 -0.681047 1 C py 23 -0.681048 2 C py - - Vector 89 Occ=0.000000D+00 E= 8.456117D-01 - MO Center= -2.9D+00, -7.3D-07, 1.5D-06, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 5.755676 7 C s 79 -5.755676 8 C s - 63 -1.559949 7 C pz 82 -1.559949 8 C pz - 10 -1.499758 1 C s 29 1.499755 2 C s - 7 -1.441480 1 C px 26 1.441479 2 C px - 11 1.098980 1 C px 30 -1.098980 2 C px - - Vector 90 Occ=0.000000D+00 E= 8.497065D-01 - MO Center= -1.2D+00, -1.1D-06, -1.6D-06, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 3.327777 7 C s 75 3.327761 8 C s - 10 1.393722 1 C s 29 1.393718 2 C s - 59 1.067249 7 C pz 78 -1.067266 8 C pz - 52 -0.968573 7 C s 71 -0.968572 8 C s - 7 0.718489 1 C px 26 0.718490 2 C px - - Vector 91 Occ=0.000000D+00 E= 8.506798D-01 - MO Center= 9.6D-01, 1.7D-05, -1.1D-07, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 8.094210 7 C py 77 -8.094212 8 C py - 98 -5.002163 9 F s 117 5.002103 10 F s - 136 -5.002103 11 F s 155 5.002165 12 F s - 100 1.676907 9 F py 119 1.676876 10 F py - 138 -1.676876 11 F py 157 -1.676908 12 F py - - Vector 92 Occ=0.000000D+00 E= 9.137114D-01 - MO Center= -3.0D+00, -2.5D-06, 3.1D-07, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.203697 1 C s 29 -3.203696 2 C s - 9 -2.559211 1 C pz 28 -2.559211 2 C pz - 60 -2.213966 7 C s 79 2.213966 8 C s - 41 -1.661692 3 H s 44 -1.661722 4 H s - 47 1.661722 5 H s 50 1.661691 6 H s - - Vector 93 Occ=0.000000D+00 E= 9.815506D-01 - MO Center= 1.0D+00, -1.2D-05, -3.0D-07, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 8.977066 7 C s 75 -8.977070 8 C s - 10 2.616903 1 C s 29 -2.616901 2 C s - 59 -1.973535 7 C pz 78 -1.973533 8 C pz - 52 -1.711255 7 C s 71 1.711256 8 C s - 98 -1.279143 9 F s 117 -1.279261 10 F s - - Vector 94 Occ=0.000000D+00 E= 9.973250D-01 - MO Center= -3.0D+00, 7.9D-06, 2.6D-06, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 1.494884 3 H s 43 -1.494868 4 H s - 46 -1.494859 5 H s 49 1.494875 6 H s - 8 -0.912592 1 C py 27 -0.912579 2 C py - 12 -0.491407 1 C py 31 -0.491391 2 C py - 39 -0.492406 3 H s 42 0.492400 4 H s - - Vector 95 Occ=0.000000D+00 E= 1.017272D+00 - MO Center= 9.9D-01, 2.0D-05, -5.9D-07, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 0.828916 7 C dxz 85 -0.828917 8 C dxz - 10 0.424782 1 C s 29 0.424808 2 C s - 103 -0.308926 9 F dxy 122 0.308909 10 F dxy - 141 0.308908 11 F dxy 160 -0.308926 12 F dxy - 56 0.244926 7 C s 75 0.244997 8 C s - - Vector 96 Occ=0.000000D+00 E= 1.052725D+00 - MO Center= 9.9D-01, -1.5D-05, 1.8D-07, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.738478 7 C dxy 84 0.738479 8 C dxy - 95 0.272284 9 F px 114 -0.272291 10 F px - 133 -0.272290 11 F px 152 0.272284 12 F px - 104 -0.260585 9 F dxz 123 0.260580 10 F dxz - 142 -0.260580 11 F dxz 161 0.260584 12 F dxz - - Vector 97 Occ=0.000000D+00 E= 1.066751D+00 - MO Center= -2.9D+00, 8.1D-06, -2.9D-06, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 4.245033 1 C py 27 -4.245036 2 C py - 12 4.137622 1 C py 31 -4.137624 2 C py - 40 -2.849600 3 H s 43 2.849584 4 H s - 46 -2.849588 5 H s 49 2.849605 6 H s - 41 -2.439015 3 H s 44 2.439015 4 H s - - Vector 98 Occ=0.000000D+00 E= 1.081030D+00 - MO Center= -2.8D+00, -8.7D-06, -1.3D-06, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.572762 1 C s 25 2.572760 2 C s - 10 -2.543306 1 C s 29 -2.543315 2 C s - 2 -1.361796 1 C s 21 -1.361796 2 C s - 41 0.970384 3 H s 44 0.970403 4 H s - 47 0.970406 5 H s 50 0.970386 6 H s - - Vector 99 Occ=0.000000D+00 E= 1.131311D+00 - MO Center= 9.0D-01, 1.1D-05, 1.3D-06, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.072852 1 C py 31 -1.072852 2 C py - 8 0.673646 1 C py 27 -0.673646 2 C py - 41 -0.588349 3 H s 44 0.588343 4 H s - 47 -0.588343 5 H s 50 0.588350 6 H s - 65 -0.535258 7 C dxy 84 0.535260 8 C dxy - - Vector 100 Occ=0.000000D+00 E= 1.153553D+00 - MO Center= -2.2D+00, -2.6D-07, 6.7D-06, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.966824 1 C s 29 1.966744 2 C s - 40 -1.469042 3 H s 43 -1.469056 4 H s - 46 -1.469047 5 H s 49 -1.469032 6 H s - 60 -0.958656 7 C s 79 -0.958622 8 C s - 6 0.668582 1 C s 25 0.668567 2 C s - - Vector 101 Occ=0.000000D+00 E= 1.205641D+00 - MO Center= -2.5D+00, -2.0D-06, -6.1D-06, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 16.595978 1 C s 29 -16.595992 2 C s - 60 -11.805783 7 C s 79 11.805791 8 C s - 13 -3.387655 1 C pz 32 -3.387654 2 C pz - 6 3.287991 1 C s 25 -3.287995 2 C s - 63 2.385791 7 C pz 82 2.385792 8 C pz - - Vector 102 Occ=0.000000D+00 E= 1.255074D+00 - MO Center= -2.9D+00, 8.5D-06, 1.0D-06, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 18.535350 1 C s 29 -18.535346 2 C s - 6 -4.826936 1 C s 25 4.826936 2 C s - 13 -4.372816 1 C pz 32 -4.372816 2 C pz - 60 -2.090933 7 C s 79 2.090930 8 C s - 9 1.868471 1 C pz 28 1.868471 2 C pz - - Vector 103 Occ=0.000000D+00 E= 1.282229D+00 - MO Center= 4.6D-01, 7.6D-05, 6.1D-06, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.712267 1 C s 29 1.712278 2 C s - 60 -0.882001 7 C s 79 -0.881936 8 C s - 96 -0.758603 9 F py 115 0.758554 10 F py - 134 0.758547 11 F py 153 -0.758597 12 F py - 40 -0.699985 3 H s 43 -0.699994 4 H s - - Vector 104 Occ=0.000000D+00 E= 1.300485D+00 - MO Center= 9.4D-01, 4.9D-05, 1.9D-05, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 0.673093 9 F px 114 -0.673053 10 F px - 133 -0.673044 11 F px 152 0.673087 12 F px - 91 -0.400818 9 F px 110 0.400796 10 F px - 129 0.400792 11 F px 148 -0.400815 12 F px - 65 -0.359850 7 C dxy 84 -0.359843 8 C dxy - - Vector 105 Occ=0.000000D+00 E= 1.351193D+00 - MO Center= -2.1D+00, 2.4D-05, 5.3D-07, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 3.687503 1 C py 31 -3.687504 2 C py - 41 -2.656006 3 H s 44 2.656001 4 H s - 47 -2.656002 5 H s 50 2.656008 6 H s - 8 -1.389791 1 C py 27 1.389791 2 C py - 39 0.626819 3 H s 42 -0.626824 4 H s - - Vector 106 Occ=0.000000D+00 E= 1.356092D+00 - MO Center= 6.3D-01, 1.6D-04, 6.9D-05, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 -1.380922 7 C py 77 1.380902 8 C py - 12 1.369982 1 C py 31 -1.369979 2 C py - 41 -0.985209 3 H s 44 0.985213 4 H s - 47 -0.985208 5 H s 50 0.985204 6 H s - 98 0.902009 9 F s 117 -0.902127 10 F s - - Vector 107 Occ=0.000000D+00 E= 1.378916D+00 - MO Center= 9.8D-01, 1.0D-04, -6.0D-05, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 100 0.575812 9 F py 119 0.575823 10 F py - 138 0.575856 11 F py 157 0.575844 12 F py - 97 0.570418 9 F pz 116 -0.570306 10 F pz - 135 0.570346 11 F pz 154 -0.570463 12 F pz - 96 -0.485625 9 F py 115 -0.485624 10 F py - - Vector 108 Occ=0.000000D+00 E= 1.391666D+00 - MO Center= 9.4D-01, -1.0D-04, 1.1D-04, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.061920 1 C s 29 1.061538 2 C s - 95 -0.734320 9 F px 114 -0.734412 10 F px - 133 -0.734307 11 F px 152 -0.734296 12 F px - 99 0.532297 9 F px 118 0.532353 10 F px - 137 0.532264 11 F px 156 0.532269 12 F px - - Vector 109 Occ=0.000000D+00 E= 1.393448D+00 - MO Center= 4.4D-01, 4.0D-04, -1.8D-05, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.034153 1 C py 27 -1.034153 2 C py - 95 -0.586254 9 F px 114 0.585827 10 F px - 133 -0.585886 11 F px 152 0.586210 12 F px - 99 0.435588 9 F px 118 -0.435203 10 F px - 137 0.435244 11 F px 156 -0.435555 12 F px - - Vector 110 Occ=0.000000D+00 E= 1.397636D+00 - MO Center= 9.0D-01, -2.5D-04, 2.5D-05, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 5.292187 7 C s 79 -5.292228 8 C s - 63 -2.164544 7 C pz 82 -2.164499 8 C pz - 61 1.328452 7 C px 80 -1.328471 8 C px - 10 1.235289 1 C s 29 -1.235194 2 C s - 6 1.102176 1 C s 25 -1.102177 2 C s - - Vector 111 Occ=0.000000D+00 E= 1.409303D+00 - MO Center= 7.9D-01, -2.5D-04, 9.9D-05, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 7.298110 1 C s 29 -7.298071 2 C s - 60 -3.055759 7 C s 79 3.055734 8 C s - 6 1.638824 1 C s 25 -1.638820 2 C s - 13 -1.494999 1 C pz 32 -1.495021 2 C pz - 95 -0.735274 9 F px 114 -0.735485 10 F px - - Vector 112 Occ=0.000000D+00 E= 1.410405D+00 - MO Center= 9.6D-01, 2.1D-02, -2.2D-04, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 0.769148 7 C pz 82 -0.769200 8 C pz - 97 0.706203 9 F pz 154 -0.706303 12 F pz - 116 0.690510 10 F pz 135 -0.690610 11 F pz - 59 -0.617206 7 C pz 78 0.617147 8 C pz - 101 -0.449961 9 F pz 120 -0.450005 10 F pz - - Vector 113 Occ=0.000000D+00 E= 1.410617D+00 - MO Center= 1.0D+00, -2.1D-02, 3.1D-05, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 1.399062 9 F s 117 -1.399652 10 F s - 136 -1.399615 11 F s 155 1.399013 12 F s - 58 -1.001675 7 C py 77 -1.001628 8 C py - 96 -0.708855 9 F py 115 -0.710181 10 F py - 134 -0.710162 11 F py 153 -0.708827 12 F py - - Vector 114 Occ=0.000000D+00 E= 1.455699D+00 - MO Center= 1.0D+00, -4.8D-05, -4.2D-06, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 0.823864 7 C pz 82 -0.823846 8 C pz - 59 0.724509 7 C pz 78 -0.724551 8 C pz - 101 -0.502211 9 F pz 120 -0.502231 10 F pz - 139 0.502235 11 F pz 158 0.502216 12 F pz - 97 0.479533 9 F pz 116 0.479583 10 F pz - - Vector 115 Occ=0.000000D+00 E= 1.470963D+00 - MO Center= 1.0D+00, 5.9D-04, -2.7D-05, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 2.623085 7 C py 77 -2.623103 8 C py - 98 -2.089373 9 F s 117 2.088013 10 F s - 136 -2.088035 11 F s 155 2.089395 12 F s - 62 1.949536 7 C py 81 -1.949547 8 C py - 12 1.213062 1 C py 31 -1.213061 2 C py - - Vector 116 Occ=0.000000D+00 E= 1.484807D+00 - MO Center= 9.9D-01, -6.5D-04, -9.5D-06, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 18.130963 7 C s 79 -18.130955 8 C s - 63 -4.170639 7 C pz 82 -4.170648 8 C pz - 59 2.651515 7 C pz 78 2.651497 8 C pz - 98 -2.481716 9 F s 117 -2.482780 10 F s - 136 2.482770 11 F s 155 2.481701 12 F s - - Vector 117 Occ=0.000000D+00 E= 1.498404D+00 - MO Center= -3.0D+00, -1.9D-07, -1.8D-07, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.068212 1 C dxz 35 -1.068212 2 C dxz - 10 -0.277465 1 C s 29 -0.277465 2 C s - 3 0.173942 1 C px 22 0.173941 2 C px - 63 -0.136329 7 C pz 82 0.136342 8 C pz - 40 0.123312 3 H s 43 0.123312 4 H s - - Vector 118 Occ=0.000000D+00 E= 1.511196D+00 - MO Center= 8.4D-01, 5.6D-05, 1.5D-05, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 6.759377 1 C s 29 -6.759381 2 C s - 60 -6.261308 7 C s 79 6.261307 8 C s - 13 -1.410785 1 C pz 32 -1.410783 2 C pz - 63 1.245512 7 C pz 82 1.245507 8 C pz - 6 1.016010 1 C s 25 -1.016009 2 C s - - Vector 119 Occ=0.000000D+00 E= 1.568790D+00 - MO Center= 9.9D-01, 8.6D-05, 3.1D-05, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 1.224339 7 C py 81 -1.224349 8 C py - 94 0.851288 9 F s 113 -0.851236 10 F s - 132 0.851279 11 F s 151 -0.851334 12 F s - 12 0.653697 1 C py 31 -0.653696 2 C py - 98 -0.621212 9 F s 117 0.621118 10 F s - - Vector 120 Occ=0.000000D+00 E= 1.577611D+00 - MO Center= 3.8D-02, 9.8D-05, -3.5D-05, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 1.295978 9 F s 117 -1.296961 10 F s - 136 -1.296940 11 F s 155 1.295956 12 F s - 58 -0.889913 7 C py 77 -0.889936 8 C py - 94 -0.598965 9 F s 113 0.599118 10 F s - 132 0.599065 11 F s 151 -0.598912 12 F s - - Vector 121 Occ=0.000000D+00 E= 1.580354D+00 - MO Center= 9.4D-01, 8.4D-05, -7.1D-06, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 2.229467 7 C s 75 2.229453 8 C s - 98 -1.485196 9 F s 117 -1.484660 10 F s - 136 -1.484675 11 F s 155 -1.485205 12 F s - 60 1.064191 7 C s 79 1.064288 8 C s - 59 1.016015 7 C pz 78 -1.016039 8 C pz - - Vector 122 Occ=0.000000D+00 E= 1.586062D+00 - MO Center= -1.9D+00, -7.8D-05, -7.4D-06, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.999176 1 C dxy 34 0.999177 2 C dxy - 98 -0.698327 9 F s 117 0.697795 10 F s - 136 0.697790 11 F s 155 -0.698322 12 F s - 94 0.454530 9 F s 113 -0.454403 10 F s - 132 -0.454386 11 F s 151 0.454513 12 F s - - Vector 123 Occ=0.000000D+00 E= 1.600157D+00 - MO Center= 1.0D+00, -7.9D-05, 1.7D-04, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 0.633413 9 F dxy 122 0.633464 10 F dxy - 141 -0.633382 11 F dxy 160 -0.633335 12 F dxy - 104 -0.594430 9 F dxz 123 0.594476 10 F dxz - 142 0.594398 11 F dxz 161 -0.594370 12 F dxz - 62 0.047037 7 C py 81 -0.047032 8 C py - - Vector 124 Occ=0.000000D+00 E= 1.608308D+00 - MO Center= 1.0D+00, 1.2D-03, -7.4D-06, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 1.619071 7 C s 75 1.619083 8 C s - 98 -1.060780 9 F s 117 -1.060666 10 F s - 136 -1.060681 11 F s 155 -1.060793 12 F s - 60 0.823263 7 C s 79 0.823342 8 C s - 59 0.793101 7 C pz 78 -0.793110 8 C pz - - Vector 125 Occ=0.000000D+00 E= 1.611698D+00 - MO Center= 9.3D-01, -1.4D-03, -1.7D-04, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 0.645865 9 F dxy 122 0.646228 10 F dxy - 141 0.646307 11 F dxy 160 0.645943 12 F dxy - 104 -0.565433 9 F dxz 123 0.566703 10 F dxz - 142 -0.566778 11 F dxz 161 0.565507 12 F dxz - 15 -0.163743 1 C dxy 34 -0.163743 2 C dxy - - Vector 126 Occ=0.000000D+00 E= 1.634409D+00 - MO Center= 9.7D-01, -8.7D-05, -5.1D-06, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 9.191311 7 C s 79 -9.191312 8 C s - 10 -2.105551 1 C s 29 2.105551 2 C s - 56 1.930960 7 C s 75 -1.930967 8 C s - 98 -1.659623 9 F s 117 -1.659693 10 F s - 136 1.659695 11 F s 155 1.659628 12 F s - - Vector 127 Occ=0.000000D+00 E= 1.706908D+00 - MO Center= 1.0D+00, 1.2D-05, 4.8D-07, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 1.296278 9 F s 113 -1.296212 10 F s - 132 -1.296206 11 F s 151 1.296275 12 F s - 68 -0.909832 7 C dyz 87 0.909831 8 C dyz - 58 -0.667442 7 C py 77 -0.667429 8 C py - 90 -0.406157 9 F s 109 0.406131 10 F s - - Vector 128 Occ=0.000000D+00 E= 1.750378D+00 - MO Center= 9.9D-01, 2.9D-05, 3.6D-04, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.948305 9 F s 117 -0.948483 10 F s - 136 0.948223 11 F s 155 -0.948045 12 F s - 58 -0.760326 7 C py 77 0.760243 8 C py - 12 -0.624606 1 C py 31 0.624577 2 C py - 106 0.614530 9 F dyz 125 0.614490 10 F dyz - - Vector 129 Occ=0.000000D+00 E= 1.750934D+00 - MO Center= 9.7D-01, -8.9D-06, -3.3D-06, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 0.753733 7 C px 76 -0.753733 8 C px - 104 0.695139 9 F dxz 123 0.695148 10 F dxz - 142 0.695151 11 F dxz 161 0.695142 12 F dxz - 66 -0.515563 7 C dxz 85 -0.515566 8 C dxz - 10 -0.488436 1 C s 29 0.488436 2 C s - - Vector 130 Occ=0.000000D+00 E= 1.755571D+00 - MO Center= 1.0D+00, -2.9D-06, -3.6D-04, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 1.104007 9 F s 113 -1.103969 10 F s - 132 -1.104093 11 F s 151 1.104130 12 F s - 98 -0.975996 9 F s 117 0.975994 10 F s - 136 0.976250 11 F s 155 -0.976244 12 F s - 106 -0.644740 9 F dyz 125 -0.644736 10 F dyz - - Vector 131 Occ=0.000000D+00 E= 1.784332D+00 - MO Center= 9.7D-01, -2.5D-05, 4.2D-06, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 10.551491 7 C s 79 -10.551483 8 C s - 59 4.105068 7 C pz 78 4.105076 8 C pz - 56 -3.310870 7 C s 75 3.310875 8 C s - 63 -2.277859 7 C pz 82 -2.277858 8 C pz - 98 -1.952148 9 F s 117 -1.952094 10 F s - - Vector 132 Occ=0.000000D+00 E= 1.818843D+00 - MO Center= 9.5D-01, -2.9D-05, -3.8D-06, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 1.423675 9 F s 113 1.423735 10 F s - 132 1.423722 11 F s 151 1.423664 12 F s - 98 -0.815641 9 F s 117 -0.815681 10 F s - 136 -0.815684 11 F s 155 -0.815644 12 F s - 59 -0.778158 7 C pz 78 0.778109 8 C pz - - Vector 133 Occ=0.000000D+00 E= 1.871359D+00 - MO Center= -3.0D+00, -1.4D-07, 3.9D-07, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.276891 1 C dxy 34 -1.276890 2 C dxy - 62 -0.175671 7 C py 81 0.175671 8 C py - 12 0.127296 1 C py 31 -0.127296 2 C py - 58 0.104573 7 C py 77 -0.104573 8 C py - 98 -0.088394 9 F s 117 0.088394 10 F s - - Vector 134 Occ=0.000000D+00 E= 1.953863D+00 - MO Center= 9.6D-01, 1.8D-05, 1.4D-04, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 22.389829 7 C s 79 -22.389658 8 C s - 63 -4.883885 7 C pz 82 -4.883829 8 C pz - 10 -4.091991 1 C s 29 4.092279 2 C s - 59 -2.464766 7 C pz 78 -2.464740 8 C pz - 94 2.331167 9 F s 113 2.331094 10 F s - - Vector 135 Occ=0.000000D+00 E= 1.954170D+00 - MO Center= -2.8D+00, 5.9D-06, -1.2D-04, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.817437 1 C s 25 0.817669 2 C s - 14 -0.655038 1 C dxx 33 -0.655038 2 C dxx - 10 -0.557965 1 C s 29 -0.555758 2 C s - 17 0.534639 1 C dyy 36 0.534639 2 C dyy - 94 -0.407699 9 F s 113 -0.407658 10 F s - - Vector 136 Occ=0.000000D+00 E= 1.983552D+00 - MO Center= 1.0D+00, 4.2D-04, -2.1D-07, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 1.175500 9 F s 113 -1.174353 10 F s - 132 -1.174347 11 F s 151 1.175489 12 F s - 58 -0.753006 7 C py 77 -0.752992 8 C py - 90 -0.542512 9 F s 109 0.542048 10 F s - 128 0.542046 11 F s 147 -0.542508 12 F s - - Vector 137 Occ=0.000000D+00 E= 1.992055D+00 - MO Center= 6.8D-01, -4.5D-04, -2.8D-05, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 1.849922 9 F s 113 1.850700 10 F s - 132 1.850756 11 F s 151 1.849981 12 F s - 60 1.625456 7 C s 79 1.625994 8 C s - 98 -1.457754 9 F s 117 -1.457878 10 F s - 136 -1.457916 11 F s 155 -1.457791 12 F s - - Vector 138 Occ=0.000000D+00 E= 2.056335D+00 - MO Center= 9.9D-01, 2.1D-05, -1.7D-06, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 0.796690 9 F dxy 122 -0.796670 10 F dxy - 141 -0.796671 11 F dxy 160 0.796692 12 F dxy - 66 0.768598 7 C dxz 85 -0.768596 8 C dxz - 104 0.331581 9 F dxz 123 0.331553 10 F dxz - 142 -0.331554 11 F dxz 161 -0.331582 12 F dxz - - Vector 139 Occ=0.000000D+00 E= 2.088369D+00 - MO Center= 1.0D+00, -3.6D-05, -3.7D-06, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 3.532981 7 C py 77 -3.532983 8 C py - 94 -2.146256 9 F s 113 2.146365 10 F s - 132 -2.146377 11 F s 151 2.146263 12 F s - 90 0.640338 9 F s 109 -0.640381 10 F s - 128 0.640386 11 F s 147 -0.640341 12 F s - - Vector 140 Occ=0.000000D+00 E= 2.093060D+00 - MO Center= -3.0D+00, -1.3D-06, -5.4D-08, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.168762 1 C dyz 37 -1.168762 2 C dyz - 41 0.595502 3 H s 44 -0.595503 4 H s - 47 -0.595504 5 H s 50 0.595504 6 H s - 39 -0.587423 3 H s 42 0.587425 4 H s - 45 0.587425 5 H s 48 -0.587423 6 H s - - Vector 141 Occ=0.000000D+00 E= 2.162746D+00 - MO Center= 1.0D+00, -3.1D-05, -6.7D-07, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 1.070199 7 C dxy 84 1.070198 8 C dxy - 103 0.586281 9 F dxy 104 0.587152 9 F dxz - 122 0.586316 10 F dxy 123 -0.587172 10 F dxz - 141 0.586316 11 F dxy 142 0.587173 11 F dxz - 160 0.586281 12 F dxy 161 -0.587152 12 F dxz - - Vector 142 Occ=0.000000D+00 E= 2.173897D+00 - MO Center= -3.0D+00, -6.3D-07, -5.6D-08, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.631649 1 C dzz 38 0.631649 2 C dzz - 9 -0.563296 1 C pz 28 0.563296 2 C pz - 17 -0.527707 1 C dyy 36 -0.527706 2 C dyy - 2 -0.498695 1 C s 21 -0.498695 2 C s - 6 0.349139 1 C s 25 0.349140 2 C s - - Vector 143 Occ=0.000000D+00 E= 2.214331D+00 - MO Center= 9.8D-01, -1.9D-06, 1.6D-06, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 6.292276 7 C s 75 -6.292276 8 C s - 59 -4.053863 7 C pz 78 -4.053863 8 C pz - 60 2.498811 7 C s 79 -2.498812 8 C s - 10 -0.974530 1 C s 29 0.974530 2 C s - 63 -0.771905 7 C pz 82 -0.771906 8 C pz - - Vector 144 Occ=0.000000D+00 E= 2.379307D+00 - MO Center= -3.0D+00, -3.4D-07, 1.5D-07, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 5.159329 1 C s 29 -5.159329 2 C s - 6 -1.388682 1 C s 25 1.388681 2 C s - 60 -1.242811 7 C s 79 1.242812 8 C s - 13 -0.940130 1 C pz 32 -0.940130 2 C pz - 14 0.694845 1 C dxx 33 -0.694845 2 C dxx - - Vector 145 Occ=0.000000D+00 E= 2.440591D+00 - MO Center= -2.5D+00, 4.3D-06, 3.4D-08, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.471418 1 C dxz 35 1.471418 2 C dxz - 60 1.402077 7 C s 79 -1.402077 8 C s - 10 -0.717740 1 C s 29 0.717740 2 C s - 66 0.551982 7 C dxz 85 0.551982 8 C dxz - 59 -0.359532 7 C pz 78 -0.359532 8 C pz - - Vector 146 Occ=0.000000D+00 E= 2.456830D+00 - MO Center= 1.0D+00, 1.7D-04, -1.9D-07, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 1.317959 7 C dxy 84 -1.317959 8 C dxy - 103 0.562342 9 F dxy 122 0.561955 10 F dxy - 141 -0.561955 11 F dxy 160 -0.562342 12 F dxy - 104 0.532631 9 F dxz 123 -0.532577 10 F dxz - 142 -0.532577 11 F dxz 161 0.532631 12 F dxz - - Vector 147 Occ=0.000000D+00 E= 2.459913D+00 - MO Center= 4.7D-01, -1.8D-04, -2.2D-07, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 1.552055 7 C s 79 -1.552056 8 C s - 66 -1.375953 7 C dxz 85 -1.375952 8 C dxz - 10 -0.996902 1 C s 29 0.996902 2 C s - 103 -0.610493 9 F dxy 122 0.610864 10 F dxy - 141 -0.610865 11 F dxy 160 0.610493 12 F dxy - - Vector 148 Occ=0.000000D+00 E= 2.573809D+00 - MO Center= 1.0D+00, -5.6D-06, 4.1D-07, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 1.610239 7 C s 75 1.610234 8 C s - 59 0.867957 7 C pz 78 -0.867962 8 C pz - 67 -0.619109 7 C dyy 86 -0.619108 8 C dyy - 94 -0.560426 9 F s 113 -0.560426 10 F s - 132 -0.560428 11 F s 151 -0.560426 12 F s - - Vector 149 Occ=0.000000D+00 E= 2.656847D+00 - MO Center= 1.0D+00, 2.3D-06, 2.8D-07, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 3.995825 7 C py 77 -3.995824 8 C py - 94 -1.627247 9 F s 113 1.627245 10 F s - 132 -1.627245 11 F s 151 1.627248 12 F s - 98 -1.504163 9 F s 117 1.504145 10 F s - 136 -1.504143 11 F s 155 1.504162 12 F s - - Vector 150 Occ=0.000000D+00 E= 2.760834D+00 - MO Center= -3.0D+00, -2.5D-07, 2.6D-09, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.679541 1 C dyz 37 1.679541 2 C dyz - 12 -1.241388 1 C py 31 1.241388 2 C py - 41 0.879659 3 H s 44 -0.879659 4 H s - 47 0.879659 5 H s 50 -0.879659 6 H s - 39 -0.504754 3 H s 42 0.504755 4 H s - - Vector 151 Occ=0.000000D+00 E= 2.788915D+00 - MO Center= -3.0D+00, -5.6D-08, 3.3D-08, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.803968 1 C s 25 -2.803968 2 C s - 60 -2.289058 7 C s 79 2.289058 8 C s - 9 -1.634595 1 C pz 28 -1.634595 2 C pz - 19 1.152855 1 C dzz 38 -1.152855 2 C dzz - 5 -0.773481 1 C pz 24 -0.773481 2 C pz - - Vector 152 Occ=0.000000D+00 E= 2.898164D+00 - MO Center= 9.9D-01, 9.4D-05, 2.4D-06, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 2.126408 7 C s 75 2.126398 8 C s - 94 -1.670208 9 F s 113 -1.670041 10 F s - 132 -1.670037 11 F s 151 -1.670204 12 F s - 59 1.037720 7 C pz 78 -1.037717 8 C pz - 96 0.914977 9 F py 115 -0.914855 10 F py - - Vector 153 Occ=0.000000D+00 E= 2.931051D+00 - MO Center= 1.0D+00, -9.7D-05, 3.3D-07, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 1.388163 7 C py 77 1.388161 8 C py - 68 1.256281 7 C dyz 87 -1.256278 8 C dyz - 94 -1.194312 9 F s 113 1.194552 10 F s - 132 1.194550 11 F s 151 -1.194313 12 F s - 54 0.935385 7 C py 73 0.935385 8 C py - - Vector 154 Occ=0.000000D+00 E= 3.038319D+00 - MO Center= 1.0D+00, -2.1D-06, -1.2D-06, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 1.915802 7 C s 75 -1.915799 8 C s - 59 -1.874065 7 C pz 78 -1.874067 8 C pz - 69 -0.963397 7 C dzz 88 0.963397 8 C dzz - 67 0.903308 7 C dyy 86 -0.903308 8 C dyy - 106 -0.576748 9 F dyz 125 0.576755 10 F dyz - - Vector 155 Occ=0.000000D+00 E= 3.065955D+00 - MO Center= 1.0D+00, 3.2D-06, -2.8D-06, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 3.118181 7 C s 75 -3.118187 8 C s - 60 -2.542257 7 C s 79 2.542259 8 C s - 59 1.632789 7 C pz 78 1.632792 8 C pz - 94 -1.583310 9 F s 113 -1.583295 10 F s - 132 1.583301 11 F s 151 1.583313 12 F s - - Vector 156 Occ=0.000000D+00 E= 3.225881D+00 - MO Center= 1.0D+00, -9.7D-06, -1.2D-06, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 3.286922 7 C py 77 -3.286923 8 C py - 68 2.122836 7 C dyz 87 2.122837 8 C dyz - 98 -1.602770 9 F s 117 1.602783 10 F s - 136 -1.602784 11 F s 155 1.602771 12 F s - 94 -1.244074 9 F s 113 1.244103 10 F s - - Vector 157 Occ=0.000000D+00 E= 4.110713D+00 - MO Center= 9.2D-01, -1.3D-08, -8.7D-07, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 1.846445 7 C s 71 1.846446 8 C s - 67 -1.563394 7 C dyy 86 -1.563396 8 C dyy - 69 -1.364313 7 C dzz 88 -1.364316 8 C dzz - 56 1.330958 7 C s 75 1.330961 8 C s - 64 -1.265348 7 C dxx 83 -1.265349 8 C dxx - - Vector 158 Occ=0.000000D+00 E= 4.225821D+00 - MO Center= -2.9D+00, -6.6D-08, -5.0D-07, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 2.091364 1 C s 21 2.091365 2 C s - 17 -1.320297 1 C dyy 36 -1.320298 2 C dyy - 14 -1.298900 1 C dxx 33 -1.298901 2 C dxx - 19 -1.241980 1 C dzz 38 -1.241981 2 C dzz - 6 1.227940 1 C s 25 1.227942 2 C s - - Vector 159 Occ=0.000000D+00 E= 4.324845D+00 - MO Center= -3.0D+00, -3.7D-08, 4.9D-07, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.242983 1 C s 25 -2.242983 2 C s - 60 -2.145240 7 C s 79 2.145240 8 C s - 2 1.946890 1 C s 21 -1.946888 2 C s - 19 -1.713489 1 C dzz 38 1.713488 2 C dzz - 17 -1.280924 1 C dyy 36 1.280923 2 C dyy - - Vector 160 Occ=0.000000D+00 E= 4.534086D+00 - MO Center= 9.7D-01, 9.2D-08, 1.0D-06, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 7.949983 7 C s 79 -7.949981 8 C s - 56 -2.030553 7 C s 75 2.030551 8 C s - 69 1.896296 7 C dzz 88 -1.896294 8 C dzz - 10 -1.734059 1 C s 29 1.734059 2 C s - 67 1.667715 7 C dyy 86 -1.667713 8 C dyy - - Vector 161 Occ=0.000000D+00 E= 5.261945D+00 - MO Center= 1.0D+00, 3.4D-05, 1.1D-06, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 6.819698 9 F s 113 -6.819444 10 F s - 132 -6.819433 11 F s 151 6.819690 12 F s - 102 -1.938846 9 F dxx 121 1.938781 10 F dxx - 140 1.938779 11 F dxx 159 -1.938844 12 F dxx - 90 -1.863976 9 F s 109 1.863908 10 F s - - Vector 162 Occ=0.000000D+00 E= 5.451189D+00 - MO Center= 8.3D-01, -3.5D-05, 3.7D-06, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 7.668661 9 F s 113 7.668886 10 F s - 132 7.668861 11 F s 151 7.668638 12 F s - 98 -2.761105 9 F s 117 -2.761159 10 F s - 136 -2.761150 11 F s 155 -2.761096 12 F s - 60 2.741094 7 C s 79 2.740997 8 C s - - Vector 163 Occ=0.000000D+00 E= 5.833242D+00 - MO Center= 9.5D-01, 6.4D-06, -4.0D-06, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 31.044321 7 C s 79 -31.044329 8 C s - 94 7.786573 9 F s 113 7.786495 10 F s - 132 -7.786520 11 F s 151 -7.786596 12 F s - 63 -6.710928 7 C pz 82 -6.710930 8 C pz - 10 -5.016714 1 C s 29 5.016717 2 C s - - Vector 164 Occ=0.000000D+00 E= 6.583989D+00 - MO Center= 1.0D+00, -7.6D-06, -1.2D-06, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 9.735273 9 F s 113 -9.735331 10 F s - 132 9.735338 11 F s 151 -9.735279 12 F s - 58 -6.151206 7 C py 77 6.151206 8 C py - 90 -2.557908 9 F s 109 2.557923 10 F s - 128 -2.557925 11 F s 147 2.557909 12 F s - + 63 1.869184 7 C pz 82 1.869185 8 C pz + 61 1.314269 7 C px 80 -1.314272 8 C px + --------------------------------------------- Total Density - Mulliken Population Analysis @@ -11581,7 +6179,7 @@ File balance: exchanges= 4 moved= 47 time= 0.0 Expectation value of S2: -------------------------- = 1.0056 (Exact = 0.0000) - + center of mass -------------- @@ -11589,108 +6187,104 @@ File balance: exchanges= 4 moved= 47 time= 0.0 moments of inertia (a.u.) ------------------ - 961.971679510199 0.000000000000 0.000000000000 - 0.000000000000 1869.987145426345 0.000000000000 - 0.000000000000 0.000000000000 1593.877051449344 - + 961.971679510201 0.000000000000 0.000000000000 + 0.000000000000 1869.987145426347 0.000000000000 + 0.000000000000 0.000000000000 1593.877051449346 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -32.000000 -32.000000 64.000000 - - 1 1 0 0 -7.539553 0.209380 -7.748933 -0.000000 + + 1 1 0 0 -7.539553 0.209380 -7.748933 0.000000 1 0 1 0 0.000580 -0.000048 0.000629 0.000000 - 1 0 0 1 0.000140 -0.000024 0.000164 0.000000 - + 1 0 0 1 0.000139 -0.000024 0.000163 0.000000 + 2 2 0 0 -14.204375 -359.210378 -340.638345 685.644348 - 2 1 1 0 0.001496 -0.000039 0.001535 0.000000 - 2 1 0 1 0.000553 -0.000055 0.000608 0.000000 - 2 0 2 0 -41.670710 -100.322203 -110.155476 168.806968 + 2 1 1 0 0.001495 -0.000039 0.001535 0.000000 + 2 1 0 1 0.000551 -0.000055 0.000606 0.000000 + 2 0 2 0 -41.670710 -100.322203 -110.155475 168.806968 2 0 1 1 -0.000075 0.000002 -0.000077 0.000000 2 0 0 2 -46.959001 -168.722474 -184.877886 306.641359 - - Task times cpu: 36.7s wall: 36.7s - - + + Task times cpu: 156.1s wall: 157.1s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 2018 2018 7.97e+05 4.29e+04 5.13e+05 0 0 4649 +number of processes/call 1.00e+00 1.07e+00 1.00e+00 0.00e+00 0.00e+00 +bytes total: 2.27e+09 3.02e+08 1.27e+09 0.00e+00 0.00e+00 3.72e+04 +bytes remote: 5.23e+07 1.75e+07 1.15e+08 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 15276928 bytes + MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +heap block 'gridpts', handle 102, address 0xdff5298: + type of elements: double precision + number of elements: 6291456 + address of client space: 0xdff5300 + index for client space: 9727217 + total number of bytes: 50331760 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 0 0 - maximum number of blocks 22 62 - current total bytes 0 0 - maximum total bytes 374410808 22517864 - maximum total K-bytes 374411 22518 - maximum total M-bytes 375 23 - - + current number of blocks 1 0 + maximum number of blocks 25 55 + current total bytes 50331760 0 + maximum total bytes 80752448 22517864 + maximum total K-bytes 80753 22518 + maximum total M-bytes 81 23 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, - V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, - J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, - J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, - C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, - K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, - J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, - V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, - B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, - S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, - A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, - D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, - J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, - A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, - R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, - D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, - V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, - A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, - D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, - A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, - and R. J. Harrison - "NWChem: Past, present, and future - J. Chem. Phys. 152, 184102 (2020) - doi:10.1063/5.0004997 - + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, - N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, - J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, - A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, - S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, - V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, - J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, - A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, - D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, - A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, - M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, - J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, - J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, - M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, - J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, - R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, - K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, + F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, + T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, + G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, + K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, + T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, + E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, + R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 46.5s wall: 46.5s + Total times cpu: 200.2s wall: 205.7s diff --git a/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw b/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw index c8edfd8e0b..c4dcfe90cb 100644 --- a/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw +++ b/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw @@ -69,7 +69,6 @@ end cosmo do_gasphase f - do_cosmo_ks cavity ses ndiv xfine end diff --git a/QA/tests/cosmo_h2cco2na/cosmo_h2cco2na.out b/QA/tests/cosmo_h2cco2na/cosmo_h2cco2na.out index 91547bc3fe..05718d952f 100644 --- a/QA/tests/cosmo_h2cco2na/cosmo_h2cco2na.out +++ b/QA/tests/cosmo_h2cco2na/cosmo_h2cco2na.out @@ -1,6 +1,5 @@ - argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/cosmo_h2cco2na/cosmo_h2cco2na.nw - NWChem w/ OpenMP: maximum threads = 1 - + argument 1 = ./cosmo_h2cco2na.nw + ============================== echo of input deck ============================== @@ -38,26 +37,26 @@ task dft optimize - - - Northwest Computational Chemistry Package (NWChem) 7.3.1 + + + Northwest Computational Chemistry Package (NWChem) 7.0.1 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2025 + + Copyright (c) 1994-2020 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -73,17 +72,17 @@ task dft optimize Job information --------------- - hostname = mica - program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem - date = Mon Jan 26 20:57:56 2026 + hostname = WE41476 + program = nwchem + date = Thu Nov 11 13:56:06 2021 - compiled = Mon_Jan_26_20:52:02_2026 - source = /data/edo/nwchem/nwchem_libstdcpp-error - nwchem branch = 7.3.1 - nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 - ga revision = 5.9.2 - use scalapack = T - input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/cosmo_h2cco2na/cosmo_h2cco2na.nw + compiled = Thu_Nov_11_13:51:38_2021 + source = /Users/meji656/Sources/nwchem + nwchem branch = 7.0.0 + nwchem revision = nwchem_on_git-3012-g75ff49f32d + ga revision = 5.8.0 + use scalapack = F + input = ./cosmo_h2cco2na.nw prefix = cosmo_h2cco2na_dat. data base = ./cosmo_h2cco2na_dat.db status = startup @@ -95,27 +94,27 @@ task dft optimize Memory information ------------------ - heap = 26214398 doubles = 200.0 Mbytes - stack = 26214395 doubles = 200.0 Mbytes - global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857593 doubles = 800.0 Mbytes + heap = 13107196 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428797 doubles = 400.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) @@ -125,15 +124,15 @@ task dft optimize ------ auto-z ------ - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 na 11.0000 0.00000000 0.00000000 -1.88212046 @@ -143,15 +142,15 @@ task dft optimize 5 c 6.0000 0.00000000 0.00000000 2.04999100 6 h 1.0000 0.00000000 -0.93903758 2.59202128 7 h 1.0000 0.00000000 0.93903758 2.59202128 - + Atomic Mass ----------- - + na 22.989800 o 15.994910 c 12.000000 h 1.007825 - + Effective nuclear repulsion energy (a.u.) 172.2972242243 @@ -159,27 +158,27 @@ task dft optimize ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.0000000000 - + 0.0000000000 0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 4 5 6 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 2.18000 @@ -214,15 +213,15 @@ task dft optimize 30 Torsion 2 4 1 3 180.00000 31 Torsion 2 4 5 6 0.00000 32 Torsion 2 4 5 7 180.00000 - 33 Torsion 3 1 2 4 0.00000 + 33 Torsion 3 1 2 4 -0.00000 34 Torsion 3 1 5 6 180.00000 35 Torsion 3 1 5 7 0.00000 36 Torsion 3 4 5 6 180.00000 37 Torsion 3 4 5 7 0.00000 38 Torsion 1 4 6 5 180.00000 39 Torsion 1 4 7 5 180.00000 - - + + XYZ format geometry ------------------- 7 @@ -234,7 +233,7 @@ task dft optimize c 0.00000000 0.00000000 2.04999100 h 0.00000000 -0.93903758 2.59202128 h 0.00000000 0.93903758 2.59202128 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -288,13 +287,13 @@ task dft optimize * 6-31g* on all atoms - - + + NWChem Geometry Optimization ---------------------------- - - - no constraints, skipping 0.000000000000000E+000 + + + no constraints, skipping 0.0000000000000000 maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -318,7 +317,7 @@ task dft optimize Energy Minimization ------------------- - + Names of Z-matrix variables 1 2 3 4 5 6 7 8 9 10 @@ -328,23 +327,23 @@ task dft optimize 26 27 28 29 30 31 32 33 34 35 36 37 38 39 - + Variables with the same non-blank name are constrained to be equal - - + + Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 na 11.0000 0.00000000 0.00000000 -1.88212046 @@ -354,15 +353,15 @@ task dft optimize 5 c 6.0000 0.00000000 0.00000000 2.04999100 6 h 1.0000 0.00000000 -0.93903758 2.59202128 7 h 1.0000 0.00000000 0.93903758 2.59202128 - + Atomic Mass ----------- - + na 22.989800 o 15.994910 c 12.000000 h 1.007825 - + Effective nuclear repulsion energy (a.u.) 172.2972242243 @@ -370,25 +369,25 @@ task dft optimize ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.0000000000 - + 0.0000000000 0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 4 5 6 - - + + NWChem DFT Module ----------------- - - + + Basis "ao basis" -> "ao basis" (spherical) ----- na (Sodium) @@ -401,35 +400,35 @@ task dft optimize 1 S 9.46797000E+01 0.252629 1 S 2.97345000E+01 0.493242 1 S 1.00063000E+01 0.313169 - + 2 S 1.50963000E+02 -0.003542 2 S 3.55878000E+01 -0.043959 2 S 1.11683000E+01 -0.109752 2 S 3.90201000E+00 0.187398 2 S 1.38177000E+00 0.646699 2 S 4.66382000E-01 0.306058 - + 3 P 1.50963000E+02 0.005002 3 P 3.55878000E+01 0.035511 3 P 1.11683000E+01 0.142825 3 P 3.90201000E+00 0.338620 3 P 1.38177000E+00 0.451579 3 P 4.66382000E-01 0.273271 - + 4 S 4.97966000E-01 -0.248503 4 S 8.43530000E-02 -0.131704 4 S 6.66350000E-02 1.233520 - + 5 P 4.97966000E-01 -0.023023 5 P 8.43530000E-02 0.950359 5 P 6.66350000E-02 0.059858 - + 6 S 2.59544000E-02 1.000000 - + 7 P 2.59544000E-02 1.000000 - + 8 D 1.75000000E-01 1.000000 - + o (Oxygen) ---------- Exponent Coefficients @@ -440,21 +439,21 @@ task dft optimize 1 S 5.29645000E+01 0.232714 1 S 1.68975700E+01 0.470193 1 S 5.79963530E+00 0.358521 - + 2 S 1.55396160E+01 -0.110778 2 S 3.59993360E+00 -0.148026 2 S 1.01376180E+00 1.130767 - + 3 P 1.55396160E+01 0.070874 3 P 3.59993360E+00 0.339753 3 P 1.01376180E+00 0.727159 - + 4 S 2.70005800E-01 1.000000 - + 5 P 2.70005800E-01 1.000000 - + 6 D 8.00000000E-01 1.000000 - + c (Carbon) ---------- Exponent Coefficients @@ -465,21 +464,21 @@ task dft optimize 1 S 2.92101550E+01 0.232184 1 S 9.28666300E+00 0.467941 1 S 3.16392700E+00 0.362312 - + 2 S 7.86827240E+00 -0.119332 2 S 1.88128850E+00 -0.160854 2 S 5.44249300E-01 1.143456 - + 3 P 7.86827240E+00 0.068999 3 P 1.88128850E+00 0.316424 3 P 5.44249300E-01 0.744308 - + 4 S 1.68714400E-01 1.000000 - + 5 P 1.68714400E-01 1.000000 - + 6 D 8.00000000E-01 1.000000 - + h (Hydrogen) ------------ Exponent Coefficients @@ -487,9 +486,9 @@ task dft optimize 1 S 1.87311370E+01 0.033495 1 S 2.82539370E+00 0.234727 1 S 6.40121700E-01 0.813757 - + 2 S 1.61277800E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (spherical) @@ -516,18 +515,18 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a1 35 a2 7 b1 14 b2 22 - - in cosmo_initialize ... - + + solvent parameters - solvname_short: unkn - solvname_long: unknown + solvname_short: h2o + solvname_long: water dielec: 78.4000 + dielecinf: 1.7769 --------------- -cosmo- solvent @@ -537,7 +536,7 @@ task dft optimize screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian - van der Waals surface + solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- @@ -561,7 +560,7 @@ task dft optimize 7 ( 16, 0 ) 0 number of -cosmo- surface points = 116 molecular surface = 106.554 angstrom**2 - molecular volume = 83.664 angstrom**3 + molecular volume = 63.279 angstrom**3 G(cav/disp) = 1.393 kcal/mol -lineq- algorithm = 0 -bem- low level = 2 @@ -582,7 +581,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -600,7 +599,7 @@ task dft optimize Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -609,7 +608,7 @@ task dft optimize Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -624,7 +623,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -639,7 +638,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -648,12 +647,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -387.66706987 - + Non-variational initial energy ------------------------------ @@ -662,17 +661,17 @@ task dft optimize 2-e energy = 317.067876 HOMO = -0.197481 LUMO = -0.040321 - - + + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b2 4 a1 5 a1 6 a1 7 a1 8 b2 9 a1 10 b1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -680,17 +679,17 @@ task dft optimize 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b1 30 b2 31 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b2 4 a1 5 a1 6 a1 7 a1 8 b2 9 a1 10 b1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -698,151 +697,233 @@ task dft optimize 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b1 30 b2 31 b2 - + Time after variat. SCF: 0.3 Time prior to 1st pass: 0.3 - Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2na_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 590458 + Max. records in memory = 15 Max. records in file = 120111 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.210D+05 #integrals = 1.270D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 0 moved= 0 time= 0.0 +File balance: exchanges= 3 moved= 7 time= 0.0 - Local filesystem for scratch_dir Grid_pts file = ./cosmo_h2cco2na_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 3148859 + Max. records in memory = 12 Max. recs in file = 640547 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.08 25079214 - Stack Space remaining (MW): 26.21 26213516 + Heap Space remaining (MW): 11.97 11972012 + Stack Space remaining (MW): 13.11 13106324 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -390.0118292804 -5.62D+02 1.27D-02 3.38D-01 0.5 + d= 0,ls=0.0,diis 1 -390.0118292803 -5.62D+02 1.27D-02 3.38D-01 0.8 1.62D-02 3.42D-01 - d= 0,ls=0.0,diis 2 -389.2405709608 7.71D-01 9.26D-03 2.03D+00 0.6 + d= 0,ls=0.0,diis 2 -389.2405709607 7.71D-01 9.26D-03 2.03D+00 1.0 1.43D-02 1.70D+00 - d= 0,ls=0.0,diis 3 -390.1450918983 -9.05D-01 2.45D-03 5.12D-02 0.7 + d= 0,ls=0.0,diis 3 -390.1450918982 -9.05D-01 2.45D-03 5.12D-02 1.2 1.59D-03 3.47D-02 - d= 0,ls=0.0,diis 4 -390.1676781457 -2.26D-02 5.15D-04 5.18D-03 0.8 + d= 0,ls=0.0,diis 4 -390.1676781456 -2.26D-02 5.15D-04 5.18D-03 1.3 6.38D-04 6.04D-03 - d= 0,ls=0.0,diis 5 -390.1702931373 -2.61D-03 2.78D-04 2.62D-04 0.8 + d= 0,ls=0.0,diis 5 -390.1702931372 -2.61D-03 2.78D-04 2.62D-04 1.5 1.20D-04 7.73D-05 Resetting Diis - d= 0,ls=0.0,diis 6 -390.1704483444 -1.55D-04 5.72D-05 1.27D-05 0.9 + d= 0,ls=0.0,diis 6 -390.1704483443 -1.55D-04 5.72D-05 1.27D-05 1.7 7.45D-05 1.79D-05 - d= 0,ls=0.0,diis 7 -390.1704599481 -1.16D-05 2.87D-05 2.36D-06 1.0 + d= 0,ls=0.0,diis 7 -390.1704599480 -1.16D-05 2.87D-05 2.36D-06 1.9 3.33D-05 3.86D-06 - d= 0,ls=0.0,diis 8 -390.1704607918 -8.44D-07 1.69D-05 3.17D-06 1.1 + d= 0,ls=0.0,diis 8 -390.1704607917 -8.44D-07 1.69D-05 3.17D-06 2.1 1.40D-05 2.03D-06 - d= 0,ls=0.0,diis 9 -390.1704622176 -1.43D-06 4.16D-06 2.55D-08 1.1 + d= 0,ls=0.0,diis 9 -390.1704622175 -1.43D-06 4.16D-06 2.55D-08 2.2 6.32D-06 7.70D-08 - d= 0,ls=0.0,diis 10 -390.1704622924 -7.47D-08 8.95D-07 8.94D-09 1.2 + d= 0,ls=0.0,diis 10 -390.1704622922 -7.47D-08 8.95D-07 8.94D-09 2.4 8.45D-07 1.06D-08 + Alternative 1 + -atmefc- energy = 0.295121280663 + -elcefc- energy = -0.371681185061 + -efcefc- energy = 0.038279952199 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.038279952199 + -allefc- energy = -0.076559904398 -0.076559904398 + -ecos - energy = 0.333401232862 + Alternative 2 + -atmefc- energy = 0.295121280663 + -elcefc- energy = -0.371681185061 + -allefc- energy = -0.076559904398 + -solnrg- energy = -0.038279952199 + -ecos - energy = 0.333401232862 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.08 25079134 - Stack Space remaining (MW): 26.21 26213516 + Heap Space remaining (MW): 11.97 11971932 + Stack Space remaining (MW): 13.11 13106324 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2087422485 -3.83D-02 1.53D-03 2.39D-03 1.3 + d= 0,ls=0.0,diis 1 -390.2087422484 -3.83D-02 1.53D-03 2.39D-03 2.6 1.53D-03 2.35D-03 - d= 0,ls=0.0,diis 2 -390.2117238083 -2.98D-03 3.57D-04 7.67D-04 1.4 + Alternative 1 + -atmefc- energy = 0.315057364573 + -elcefc- energy = -0.404726716190 + -efcefc- energy = 0.044834675808 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.044834675808 + -allefc- energy = -0.089669351617 -0.089669351617 + -ecos - energy = 0.359892040381 + Alternative 2 + -atmefc- energy = 0.315057364573 + -elcefc- energy = -0.404726716190 + -allefc- energy = -0.089669351617 + -solnrg- energy = -0.044834675808 + -ecos - energy = 0.359892040381 + d= 0,ls=0.0,diis 2 -390.2117238081 -2.98D-03 3.57D-04 7.67D-04 2.9 3.41D-04 7.43D-04 - d= 0,ls=0.0,diis 3 -390.2119133554 -1.90D-04 1.41D-04 3.33D-04 1.5 + Alternative 1 + -atmefc- energy = 0.305233486073 + -elcefc- energy = -0.393901654503 + -efcefc- energy = 0.044334084215 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.044334084215 + -allefc- energy = -0.088668168429 -0.088668168429 + -ecos - energy = 0.349567570288 + Alternative 2 + -atmefc- energy = 0.305233486073 + -elcefc- energy = -0.393901654503 + -allefc- energy = -0.088668168429 + -solnrg- energy = -0.044334084215 + -ecos - energy = 0.349567570288 + d= 0,ls=0.0,diis 3 -390.2119133553 -1.90D-04 1.41D-04 3.33D-04 3.1 1.37D-04 3.27D-04 - d= 0,ls=0.0,diis 4 -390.2120246792 -1.11D-04 4.26D-05 3.60D-05 1.6 + Alternative 1 + -atmefc- energy = 0.307155064761 + -elcefc- energy = -0.396410486407 + -efcefc- energy = 0.044627710823 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.044627710823 + -allefc- energy = -0.089255421646 -0.089255421646 + -ecos - energy = 0.351782775584 + Alternative 2 + -atmefc- energy = 0.307155064761 + -elcefc- energy = -0.396410486407 + -allefc- energy = -0.089255421646 + -solnrg- energy = -0.044627710823 + -ecos - energy = 0.351782775584 + d= 0,ls=0.0,diis 4 -390.2120246790 -1.11D-04 4.26D-05 3.60D-05 3.3 4.24D-05 3.56D-05 - d= 0,ls=0.0,diis 5 -390.2120391531 -1.45D-05 9.86D-06 1.05D-06 1.7 + Alternative 1 + -atmefc- energy = 0.307655076318 + -elcefc- energy = -0.397038936252 + -efcefc- energy = 0.044691929967 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.044691929967 + -allefc- energy = -0.089383859934 -0.089383859934 + -ecos - energy = 0.352347006285 + Alternative 2 + -atmefc- energy = 0.307655076318 + -elcefc- energy = -0.397038936252 + -allefc- energy = -0.089383859934 + -solnrg- energy = -0.044691929967 + -ecos - energy = 0.352347006285 + d= 0,ls=0.0,diis 5 -390.2120391529 -1.45D-05 9.86D-06 1.05D-06 3.5 8.58D-06 8.59D-07 - d= 0,ls=0.0,diis 6 -390.2120396444 -4.91D-07 1.35D-06 1.50D-08 1.8 + Alternative 1 + -atmefc- energy = 0.307237920507 + -elcefc- energy = -0.396641818956 + -efcefc- energy = 0.044701949224 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.044701949224 + -allefc- energy = -0.089403898449 -0.089403898449 + -ecos - energy = 0.351939869732 + Alternative 2 + -atmefc- energy = 0.307237920507 + -elcefc- energy = -0.396641818956 + -allefc- energy = -0.089403898449 + -solnrg- energy = -0.044701949224 + -ecos - energy = 0.351939869732 + d= 0,ls=0.0,diis 6 -390.2120396443 -4.91D-07 1.35D-06 1.50D-08 3.7 1.57D-06 1.63D-08 - Total DFT energy = -390.212039644432 - One electron energy = -883.963475516089 - Coulomb energy = 364.453194020120 - Exchange-Corr. energy = -43.350922242454 + Total DFT energy = -390.212039644297 + One electron energy = -883.963475516224 + Coulomb energy = 364.453194020312 + Exchange-Corr. energy = -43.350922242465 Nuclear repulsion energy = 172.297224224349 - COSMO energy = 0.351939869643 + COSMO energy = 0.351939869732 Numeric. integr. density = 40.999996898222 - Total iterative time = 1.5s + Total iterative time = 3.4s COSMO solvation results ----------------------- - gas phase energy = -390.170462292353 - sol phase energy = -390.212039644432 - (electrostatic) solvation energy = 0.041577352079 ( 26.09 kcal/mol) - + gas phase energy = -390.170462292205 + sol phase energy = -390.212039644297 + (electrostatic) solvation energy = 0.041577352093 ( 26.09 kcal/mol) + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 11.0 11.0 a2 1.0 1.0 b1 3.0 2.0 b2 6.0 6.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-3.843441D+01 Symmetry=a1 - MO Center= -9.2D-24, 3.2D-21, -1.9D+00, r^2= 7.7D-03 + MO Center= -9.2D-24, -5.3D-21, -1.9D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997727 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909700D+01 Symmetry=b2 - MO Center= -1.1D-17, -1.2D-11, -1.8D-02, r^2= 1.3D+00 + MO Center= 4.8D-17, -1.7D-10, -1.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703709 2 O s 33 -0.703709 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909693D+01 Symmetry=a1 - MO Center= 7.2D-22, 1.2D-11, -1.8D-02, r^2= 1.3D+00 + MO Center= -1.5D-21, 1.7D-10, -1.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703673 2 O s 33 0.703673 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027866D+01 Symmetry=a1 - MO Center= 4.5D-20, -1.8D-17, 5.8D-01, r^2= 2.8D-02 + MO Center= 1.5D-20, -1.3D-17, 5.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995143 4 C s 48 0.036668 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.019573D+01 Symmetry=a1 - MO Center= 3.9D-21, -7.0D-19, 2.0D+00, r^2= 2.8D-02 + MO Center= 4.3D-21, -1.1D-18, 2.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.994984 5 C s 62 0.035558 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.175222D+00 Symmetry=a1 - MO Center= -3.5D-18, 4.6D-19, -1.9D+00, r^2= 2.1D-01 + MO Center= 2.1D-17, -6.1D-18, -1.9D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026494 1 Na s 1 -0.246097 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.110719D+00 Symmetry=a1 - MO Center= -2.4D-16, -6.1D-16, -1.8D+00, r^2= 4.3D-01 + MO Center= -2.7D-16, 1.6D-15, -1.8D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.968282 1 Na pz 24 0.060418 2 O s @@ -850,21 +931,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 0.055836 3 O s 48 0.045417 4 C s 19 -0.027225 2 O s 33 -0.027225 3 O s 47 -0.025263 4 C s - + Vector 8 Occ=1.000000D+00 E=-1.107962D+00 Symmetry=b1 - MO Center= 1.7D-16, 1.8D-19, -1.9D+00, r^2= 2.4D-01 + MO Center= 2.1D-16, 1.6D-17, -1.9D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.995846 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.106949D+00 Symmetry=b2 - MO Center= 6.5D-17, 9.2D-17, -1.9D+00, r^2= 2.5D-01 + MO Center= -2.6D-29, -1.7D-15, -1.9D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.993471 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.025311D+00 Symmetry=a1 - MO Center= 6.9D-17, -1.5D-15, 8.5D-02, r^2= 1.3D+00 + MO Center= -2.3D-17, -1.8D-17, 8.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.276640 2 O s 34 0.276640 3 O s @@ -872,9 +953,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 0.253032 4 C s 5 -0.228615 1 Na pz 47 -0.131683 4 C s 19 -0.128004 2 O s 33 -0.128004 3 O s 22 0.097285 2 O py - + Vector 11 Occ=1.000000D+00 E=-9.365185D-01 Symmetry=b2 - MO Center= 7.5D-16, 1.8D-15, 1.3D-01, r^2= 1.4D+00 + MO Center= -7.5D-16, 2.8D-16, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.338915 2 O s 38 -0.338915 3 O s @@ -882,9 +963,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 -0.254105 4 C py 19 -0.151849 2 O s 33 0.151849 3 O s 22 0.076534 2 O py 36 0.076534 3 O py 4 0.064391 1 Na py - + Vector 12 Occ=1.000000D+00 E=-7.180879D-01 Symmetry=a1 - MO Center= 1.4D-16, 2.3D-15, 1.7D+00, r^2= 1.3D+00 + MO Center= 1.5D-16, 1.3D-15, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.376427 5 C s 66 0.372794 5 C s @@ -892,9 +973,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 0.123150 4 C s 75 0.119895 6 H s 77 0.119895 7 H s 24 -0.116030 2 O s 38 -0.116030 3 O s 20 -0.096960 2 O s - + Vector 13 Occ=1.000000D+00 E=-5.131775D-01 Symmetry=a1 - MO Center= -1.8D-16, -1.3D-15, 1.2D+00, r^2= 2.7D+00 + MO Center= -8.0D-17, -2.0D-16, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.307794 5 C pz 48 -0.271359 4 C s @@ -902,9 +983,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 0.223329 3 O s 20 0.144577 2 O s 34 0.144577 3 O s 22 -0.138276 2 O py 36 0.138276 3 O py 66 0.137943 5 C s - + Vector 14 Occ=1.000000D+00 E=-4.483001D-01 Symmetry=b2 - MO Center= -4.7D-31, -7.6D-16, 1.4D+00, r^2= 2.7D+00 + MO Center= -4.6D-16, -2.7D-15, 1.4D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.376677 5 C py 50 0.215166 4 C py @@ -912,9 +993,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 68 0.170940 5 C py 23 -0.165798 2 O pz 37 0.165798 3 O pz 24 0.162036 2 O s 38 -0.162036 3 O s 22 -0.120783 2 O py - + Vector 15 Occ=1.000000D+00 E=-4.376669D-01 Symmetry=a1 - MO Center= 1.4D-18, 1.8D-16, 5.4D-01, r^2= 2.4D+00 + MO Center= -6.1D-16, 7.5D-15, 5.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.344513 4 C pz 22 -0.300632 2 O py @@ -922,18 +1003,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.201650 2 O s 38 0.201650 3 O s 26 -0.175156 2 O py 40 0.175156 3 O py 69 -0.127413 5 C pz 20 0.111715 2 O s - + Vector 16 Occ=1.000000D+00 E=-4.087450D-01 Symmetry=b1 - MO Center= -3.4D-16, -1.5D-14, 4.0D-01, r^2= 1.7D+00 + MO Center= 4.8D-16, 2.9D-15, 4.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.365632 4 C px 21 0.303390 2 O px 35 0.303390 3 O px 25 0.187189 2 O px 39 0.187189 3 O px 53 0.186394 4 C px 63 0.172339 5 C px 67 0.104271 5 C px - + Vector 17 Occ=1.000000D+00 E=-3.907194D-01 Symmetry=b2 - MO Center= -6.6D-16, 1.8D-15, 7.9D-01, r^2= 3.1D+00 + MO Center= -7.4D-16, -2.0D-15, 7.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.298131 4 C py 64 -0.270076 5 C py @@ -941,9 +1022,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.193396 2 O pz 37 0.193396 3 O pz 75 0.155560 6 H s 77 -0.155560 7 H s 26 -0.152217 2 O py 40 -0.152217 3 O py - + Vector 18 Occ=1.000000D+00 E=-2.675231D-01 Symmetry=a1 - MO Center= -2.3D-16, 2.7D-14, 2.1D-01, r^2= 2.3D+00 + MO Center= 5.8D-17, -1.7D-15, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.405435 2 O pz 37 0.405435 3 O pz @@ -951,17 +1032,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 65 0.240040 5 C pz 66 -0.236588 5 C s 6 -0.185352 1 Na s 51 -0.131449 4 C pz 69 0.114230 5 C pz 76 0.099842 6 H s - + Vector 19 Occ=1.000000D+00 E=-2.663273D-01 Symmetry=a2 - MO Center= -1.9D-16, 2.2D-14, -7.9D-03, r^2= 1.9D+00 + MO Center= 1.7D-15, -2.8D-15, -7.9D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.456468 2 O px 35 -0.456468 3 O px 25 0.355936 2 O px 39 -0.355936 3 O px 56 -0.040802 4 C d -2 - + Vector 20 Occ=1.000000D+00 E=-2.468566D-01 Symmetry=b2 - MO Center= -4.6D-17, -2.9D-14, 7.9D-02, r^2= 2.1D+00 + MO Center= -3.8D-17, -3.0D-15, 7.9D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.336285 2 O pz 37 0.336285 3 O pz @@ -969,9 +1050,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 0.260112 2 O py 40 0.260112 3 O py 27 -0.227716 2 O pz 41 0.227716 3 O pz 54 0.150185 4 C py 64 -0.076017 5 C py - + Vector 21 Occ=1.000000D+00 E=-2.331930D-01 Symmetry=b1 - MO Center= 2.2D-16, -9.2D-15, 1.6D+00, r^2= 1.9D+00 + MO Center= -1.8D-16, -1.8D-16, 1.6D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.549589 5 C px 67 0.467473 5 C px @@ -979,9 +1060,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 -0.155687 2 O px 39 -0.155687 3 O px 7 -0.048855 1 Na px 49 0.034423 4 C px 59 -0.031952 4 C d 1 - + Vector 22 Occ=0.000000D+00 E=-3.189845D-03 Symmetry=a1 - MO Center= -4.3D-17, -3.5D-16, -2.2D+00, r^2= 9.2D+00 + MO Center= 2.1D-18, -2.6D-16, -2.2D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.166737 1 Na s 66 -0.205366 5 C s @@ -989,17 +1070,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.134732 3 O s 6 -0.119235 1 Na s 9 -0.111301 1 Na pz 23 0.064597 2 O pz 37 0.064597 3 O pz 20 -0.061324 2 O s - + Vector 23 Occ=0.000000D+00 E= 2.852732D-02 Symmetry=b1 - MO Center= 7.4D-17, 6.9D-16, -1.9D+00, r^2= 1.4D+01 + MO Center= -1.3D-14, 5.4D-16, -1.9D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.022477 1 Na px 49 -0.161325 4 C px 53 -0.161732 4 C px 3 -0.057919 1 Na px 67 0.055416 5 C px 7 -0.031304 1 Na px - + Vector 24 Occ=0.000000D+00 E= 2.939495D-02 Symmetry=b2 - MO Center= -2.5D-16, 3.4D-17, -2.0D+00, r^2= 1.5D+01 + MO Center= 3.6D-17, -3.9D-15, -2.0D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.095516 1 Na py 24 0.113267 2 O s @@ -1007,9 +1088,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 0.053536 4 C py 26 -0.053052 2 O py 40 -0.053052 3 O py 22 -0.050154 2 O py 36 -0.050154 3 O py 20 0.049510 2 O s - + Vector 25 Occ=0.000000D+00 E= 3.440353D-02 Symmetry=a1 - MO Center= -5.5D-16, -3.4D-17, -1.5D+00, r^2= 1.6D+01 + MO Center= 1.4D-14, 2.8D-15, -1.5D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.227776 1 Na pz 10 0.468947 1 Na s @@ -1017,9 +1098,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 66 -0.244032 5 C s 24 -0.171425 2 O s 38 -0.171425 3 O s 55 -0.145894 4 C pz 69 -0.101308 5 C pz 76 0.088753 6 H s - + Vector 26 Occ=0.000000D+00 E= 7.941377D-02 Symmetry=b1 - MO Center= -2.9D-15, 1.1D-15, 5.2D-01, r^2= 2.7D+00 + MO Center= 1.2D-15, 1.1D-15, 5.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.634506 4 C px 49 0.573660 4 C px @@ -1027,9 +1108,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.337788 3 O px 21 -0.297766 2 O px 35 -0.297766 3 O px 11 0.263680 1 Na px 63 -0.232887 5 C px 7 -0.155706 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.349399D-01 Symmetry=a1 - MO Center= 2.5D-15, -5.6D-17, -2.9D+00, r^2= 9.2D+00 + MO Center= -4.1D-15, 1.1D-14, -2.9D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.933236 1 Na s 10 -1.669497 1 Na s @@ -1037,9 +1118,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 66 0.155344 5 C s 5 0.088923 1 Na pz 52 0.087469 4 C s 55 -0.084283 4 C pz 76 -0.082208 6 H s 78 -0.082208 7 H s - + Vector 28 Occ=0.000000D+00 E= 1.507427D-01 Symmetry=a1 - MO Center= -1.2D-16, -2.2D-16, 2.3D+00, r^2= 4.7D+00 + MO Center= -2.6D-16, -3.6D-16, 2.3D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.779233 5 C s 76 -1.409097 6 H s @@ -1047,9 +1128,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 10 0.361549 1 Na s 13 0.254828 1 Na pz 65 0.248764 5 C pz 6 -0.174365 1 Na s 62 0.173683 5 C s 9 0.124593 1 Na pz - + Vector 29 Occ=0.000000D+00 E= 1.680221D-01 Symmetry=b2 - MO Center= 9.6D-18, 5.7D-16, 1.1D+00, r^2= 8.8D+00 + MO Center= -3.6D-16, -5.3D-15, 1.1D+00, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.320790 6 H s 78 -1.320790 7 H s @@ -1057,9 +1138,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.444848 1 Na py 64 0.341796 5 C py 54 -0.183535 4 C py 4 -0.126127 1 Na py 50 0.111361 4 C py 24 0.069200 2 O s - + Vector 30 Occ=0.000000D+00 E= 1.784930D-01 Symmetry=b1 - MO Center= 4.9D-16, -1.2D-15, -1.9D+00, r^2= 7.7D+00 + MO Center= 1.6D-15, 1.4D-15, -1.9D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.387722 1 Na px 11 -0.857084 1 Na px @@ -1067,9 +1148,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.103070 3 O px 21 -0.095724 2 O px 35 -0.095724 3 O px 53 0.045109 4 C px 63 0.044030 5 C px - + Vector 31 Occ=0.000000D+00 E= 2.032654D-01 Symmetry=b2 - MO Center= 3.6D-17, -1.8D-16, -6.2D-01, r^2= 1.1D+01 + MO Center= 7.1D-30, -3.8D-15, -6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.217529 1 Na py 76 -0.985246 6 H s @@ -1077,9 +1158,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.718053 1 Na py 64 -0.261566 5 C py 24 0.181441 2 O s 38 -0.181441 3 O s 4 -0.178131 1 Na py 54 0.147216 4 C py - + Vector 32 Occ=0.000000D+00 E= 2.346539D-01 Symmetry=a1 - MO Center= 4.7D-16, -7.5D-15, -6.4D-01, r^2= 8.2D+00 + MO Center= 1.2D-17, -9.2D-15, -6.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.516835 1 Na pz 52 1.437489 4 C s @@ -1087,9 +1168,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 69 1.036678 5 C pz 55 1.026706 4 C pz 13 -0.726373 1 Na pz 10 -0.590292 1 Na s 24 -0.396675 2 O s 38 -0.396675 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.825190D-01 Symmetry=a1 - MO Center= 2.0D-16, 4.1D-17, 7.8D-01, r^2= 5.8D+00 + + Vector 33 Occ=0.000000D+00 E= 2.825191D-01 Symmetry=a1 + MO Center= -1.8D-16, 1.1D-16, 7.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.810540 4 C s 69 1.868802 5 C pz @@ -1097,9 +1178,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.790229 1 Na pz 6 -0.538683 1 Na s 27 -0.360820 2 O pz 41 -0.360820 3 O pz 76 -0.362436 6 H s 78 -0.362436 7 H s - + Vector 34 Occ=0.000000D+00 E= 3.696448D-01 Symmetry=a1 - MO Center= 4.2D-16, 2.1D-16, -2.0D-02, r^2= 3.5D+00 + MO Center= 1.0D-17, -1.1D-13, -2.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.907640 4 C pz 52 -1.427865 4 C s @@ -1107,9 +1188,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 0.995523 3 O s 69 0.988957 5 C pz 26 0.763866 2 O py 40 -0.763866 3 O py 51 0.443126 4 C pz 9 0.367648 1 Na pz - + Vector 35 Occ=0.000000D+00 E= 3.853580D-01 Symmetry=b2 - MO Center= -5.8D-18, -1.0D-14, 6.7D-01, r^2= 4.5D+00 + MO Center= -1.6D-29, 1.3D-13, 6.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.625137 4 C py 24 1.579818 2 O s @@ -1117,17 +1198,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 76 -0.782956 6 H s 78 0.782956 7 H s 26 0.507020 2 O py 40 0.507020 3 O py 27 0.469332 2 O pz 41 -0.469332 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.159306D-01 Symmetry=a2 - MO Center= -7.3D-17, 3.3D-15, -1.9D+00, r^2= 2.8D+00 + MO Center= 3.1D-16, 1.1D-16, -1.9D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.000997 1 Na d -2 21 0.104203 2 O px 35 -0.104203 3 O px 25 0.036986 2 O px 39 -0.036986 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.230718D-01 Symmetry=b1 - MO Center= 1.3D-15, 3.5D-15, -1.7D+00, r^2= 3.1D+00 + MO Center= -1.0D-14, 3.2D-15, -1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.974659 1 Na d 1 49 0.232817 4 C px @@ -1135,9 +1216,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 0.139027 3 O px 25 0.119194 2 O px 39 0.119194 3 O px 67 0.063390 5 C px 63 -0.036525 5 C px 31 -0.028391 2 O d 1 - + Vector 38 Occ=0.000000D+00 E= 4.235220D-01 Symmetry=a1 - MO Center= -7.8D-16, -9.1D-15, -1.6D+00, r^2= 4.0D+00 + MO Center= 1.1D-14, -6.4D-15, -1.6D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.933548 1 Na d 2 55 0.721060 4 C pz @@ -1145,9 +1226,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.313284 2 O s 38 0.313284 3 O s 16 0.271445 1 Na d 0 51 0.232110 4 C pz 26 0.214353 2 O py 40 -0.214353 3 O py - + Vector 39 Occ=0.000000D+00 E= 5.381591D-01 Symmetry=b1 - MO Center= -1.5D-15, 1.7D-16, 1.9D+00, r^2= 2.5D+00 + MO Center= 4.4D-17, 1.2D-17, 1.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -1.019836 5 C px 63 0.983098 5 C px @@ -1155,9 +1236,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 0.154699 1 Na px 17 -0.094327 1 Na d 1 7 -0.058486 1 Na px 21 0.047494 2 O px 35 0.047494 3 O px 73 0.027923 5 C d 1 - + Vector 40 Occ=0.000000D+00 E= 5.569597D-01 Symmetry=b2 - MO Center= -4.0D-17, -3.3D-14, -1.5D+00, r^2= 4.1D+00 + MO Center= 3.4D-17, -5.1D-14, -1.5D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.257818 1 Na d -1 54 -0.901929 4 C py @@ -1165,9 +1246,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.454146 3 O pz 23 -0.242832 2 O pz 37 0.242832 3 O pz 76 0.206269 6 H s 78 -0.206269 7 H s 68 0.158337 5 C py - + Vector 41 Occ=0.000000D+00 E= 5.753874D-01 Symmetry=a1 - MO Center= -2.2D-15, 5.5D-14, 7.6D-01, r^2= 6.2D+00 + MO Center= -2.3D-16, 5.7D-14, 7.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.505321 5 C pz 9 0.994744 1 Na pz @@ -1175,9 +1256,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 0.841346 1 Na d 0 52 0.758771 4 C s 65 -0.663881 5 C pz 66 -0.483613 5 C s 48 -0.352188 4 C s 18 -0.324977 1 Na d 2 - + Vector 42 Occ=0.000000D+00 E= 5.911411D-01 Symmetry=a1 - MO Center= -1.0D-15, 1.7D-14, -4.6D-02, r^2= 4.7D+00 + MO Center= -2.6D-16, 1.2D-14, -4.6D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.883896 1 Na d 0 9 0.782476 1 Na pz @@ -1185,9 +1266,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 52 -0.606909 4 C s 51 0.581112 4 C pz 65 0.547270 5 C pz 48 -0.305032 4 C s 27 0.285989 2 O pz 41 0.285989 3 O pz - + Vector 43 Occ=0.000000D+00 E= 6.390801D-01 Symmetry=b2 - MO Center= -8.0D-17, 1.5D-14, 6.1D-01, r^2= 1.8D+00 + MO Center= 1.8D-16, 9.3D-15, 6.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.283389 4 C py 50 -1.044619 4 C py @@ -1195,9 +1276,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 -0.247561 2 O py 36 -0.247561 3 O py 68 0.220911 5 C py 76 0.201593 6 H s 78 -0.201593 7 H s 57 -0.128036 4 C d -1 - + Vector 44 Occ=0.000000D+00 E= 6.685243D-01 Symmetry=b1 - MO Center= -1.9D-15, -5.8D-16, 7.7D-01, r^2= 3.3D+00 + MO Center= -1.2D-17, -3.4D-16, 7.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.681148 4 C px 49 -0.919199 4 C px @@ -1205,9 +1286,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 63 0.373547 5 C px 7 -0.208415 1 Na px 25 -0.200611 2 O px 39 -0.200611 3 O px 28 -0.051762 2 O d -2 42 0.051762 3 O d -2 - + Vector 45 Occ=0.000000D+00 E= 6.878811D-01 Symmetry=a1 - MO Center= 5.5D-15, -2.6D-14, 1.3D+00, r^2= 3.3D+00 + MO Center= -1.8D-17, -1.7D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.305068 4 C s 66 1.064072 5 C s @@ -1215,9 +1296,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 75 -0.433578 6 H s 77 -0.433578 7 H s 16 -0.335205 1 Na d 0 65 0.312065 5 C pz 10 -0.251256 1 Na s 9 -0.238305 1 Na pz - + Vector 46 Occ=0.000000D+00 E= 8.329855D-01 Symmetry=b2 - MO Center= -3.6D-16, 1.8D-14, 2.1D+00, r^2= 2.9D+00 + MO Center= 5.3D-17, 1.1D-14, 2.1D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.612616 5 C py 54 -2.495124 4 C py @@ -1225,9 +1306,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 64 -1.163255 5 C py 24 -1.077579 2 O s 38 1.077579 3 O s 27 -0.394588 2 O pz 41 0.394588 3 O pz 26 -0.308695 2 O py - + Vector 47 Occ=0.000000D+00 E= 9.129662D-01 Symmetry=a1 - MO Center= 8.0D-17, 2.3D-14, 1.2D+00, r^2= 4.7D+00 + MO Center= 8.1D-17, 5.4D-14, 1.2D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.974708 4 C s 55 -1.590102 4 C pz @@ -1235,19 +1316,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 -1.107823 4 C s 6 -1.101006 1 Na s 76 -0.982677 6 H s 78 -0.982677 7 H s 24 -0.748789 2 O s 38 -0.748789 3 O s - + Vector 48 Occ=0.000000D+00 E= 9.197798D-01 Symmetry=a1 - MO Center= -4.9D-18, -3.1D-13, 4.7D-01, r^2= 5.3D+00 + MO Center= -2.4D-17, -2.2D-14, 4.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 3.965152 4 C pz 69 1.642157 5 C pz 66 -1.548069 5 C s 9 1.471230 1 Na pz - 6 1.461484 1 Na s 16 0.887995 1 Na d 0 + 6 1.461485 1 Na s 16 0.887995 1 Na d 0 51 -0.725380 4 C pz 76 -0.692640 6 H s 78 -0.692640 7 H s 24 0.508321 2 O s - + Vector 49 Occ=0.000000D+00 E= 9.500211D-01 Symmetry=b2 - MO Center= 6.7D-16, 1.1D-12, 6.1D-01, r^2= 5.0D+00 + MO Center= 1.9D-16, 5.4D-13, 6.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.849259 4 C py 26 0.949770 2 O py @@ -1255,9 +1336,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.799331 2 O s 38 -0.799331 3 O s 75 -0.514448 6 H s 77 0.514448 7 H s 27 0.507498 2 O pz 41 -0.507498 3 O pz - + Vector 50 Occ=0.000000D+00 E= 9.626915D-01 Symmetry=a1 - MO Center= 4.7D-17, -8.1D-13, 4.0D-01, r^2= 4.3D+00 + MO Center= -1.5D-16, -5.3D-13, 4.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.849554 4 C s 66 -1.866033 5 C s @@ -1265,9 +1346,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 40 1.205253 3 O py 62 1.078336 5 C s 24 -1.023029 2 O s 38 -1.023029 3 O s 9 -0.785853 1 Na pz 6 -0.559782 1 Na s - + Vector 51 Occ=0.000000D+00 E= 9.860352D-01 Symmetry=a2 - MO Center= 2.7D-16, -2.0D-14, -2.2D-02, r^2= 2.7D+00 + MO Center= 3.4D-16, -2.0D-14, -2.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.810372 2 O px 39 -0.810372 3 O px @@ -1275,9 +1356,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 0.241844 1 Na d -2 70 -0.053068 5 C d -2 28 -0.030668 2 O d -2 42 -0.030668 3 O d -2 31 -0.026934 2 O d 1 45 0.026934 3 O d 1 - + Vector 52 Occ=0.000000D+00 E= 1.080120D+00 Symmetry=a1 - MO Center= -5.1D-17, -3.5D-14, 1.1D+00, r^2= 4.1D+00 + MO Center= 8.7D-17, 7.7D-14, 1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 6.154813 5 C s 55 -4.626758 4 C pz @@ -1285,9 +1366,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 62 -1.465329 5 C s 48 0.999323 4 C s 6 -0.939607 1 Na s 9 -0.941938 1 Na pz 26 -0.827323 2 O py 40 0.827323 3 O py - + Vector 53 Occ=0.000000D+00 E= 1.084885D+00 Symmetry=b2 - MO Center= -7.2D-16, 5.0D-15, 9.4D-01, r^2= 3.7D+00 + MO Center= -9.6D-16, -1.1D-13, 9.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.481595 4 C py 68 -1.810908 5 C py @@ -1295,9 +1376,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 75 -0.633524 6 H s 77 0.633524 7 H s 26 -0.428756 2 O py 40 -0.428756 3 O py 27 0.408379 2 O pz 41 -0.408379 3 O pz - + Vector 54 Occ=0.000000D+00 E= 1.111994D+00 Symmetry=b1 - MO Center= -6.5D-17, 2.0D-14, -3.7D-02, r^2= 3.1D+00 + MO Center= -4.5D-17, 2.0D-14, -3.7D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.069152 2 O px 39 1.069152 3 O px @@ -1305,9 +1386,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -0.661772 3 O px 17 0.273349 1 Na d 1 7 -0.229702 1 Na px 67 0.128448 5 C px 49 0.099613 4 C px 28 -0.068349 2 O d -2 - + Vector 55 Occ=0.000000D+00 E= 1.176200D+00 Symmetry=a1 - MO Center= 7.6D-17, -3.3D-14, 1.1D-01, r^2= 3.5D+00 + MO Center= 5.9D-17, -2.0D-14, 1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.343621 4 C s 27 -1.299605 2 O pz @@ -1315,9 +1396,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.731995 1 Na s 9 -0.606068 1 Na pz 23 0.592776 2 O pz 37 0.592776 3 O pz 24 -0.536725 2 O s 38 -0.536725 3 O s - + Vector 56 Occ=0.000000D+00 E= 1.330825D+00 Symmetry=b2 - MO Center= 7.3D-18, 3.2D-14, -1.4D-01, r^2= 3.9D+00 + MO Center= -4.3D-17, 1.9D-14, -1.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.511651 2 O pz 41 -1.511651 3 O pz @@ -1325,9 +1406,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 -0.739960 1 Na d -1 23 -0.654443 2 O pz 37 0.654443 3 O pz 68 0.513438 5 C py 24 0.458824 2 O s 38 -0.458824 3 O s - + Vector 57 Occ=0.000000D+00 E= 1.378105D+00 Symmetry=b1 - MO Center= -5.0D-17, 7.5D-14, 9.7D-01, r^2= 1.6D+00 + MO Center= 3.3D-17, 7.5D-14, 9.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.606312 4 C d 1 73 -0.542063 5 C d 1 @@ -1335,9 +1416,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 -0.220335 3 O d -2 17 0.155713 1 Na d 1 63 0.122062 5 C px 49 -0.105010 4 C px 67 -0.095394 5 C px 25 -0.090143 2 O px - + Vector 58 Occ=0.000000D+00 E= 1.439397D+00 Symmetry=a2 - MO Center= 3.6D-16, -1.7D-14, 4.0D-01, r^2= 1.6D+00 + MO Center= 1.0D-16, -1.9D-14, 4.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.595509 4 C d -2 28 -0.291138 2 O d -2 @@ -1345,9 +1426,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 0.250456 2 O d 1 45 -0.250456 3 O d 1 25 0.152624 2 O px 39 -0.152624 3 O px 14 0.100034 1 Na d -2 21 0.041412 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.650414D+00 Symmetry=a2 - MO Center= 1.1D-16, 6.2D-15, 1.9D+00, r^2= 1.0D+00 + MO Center= 2.5D-16, 6.0D-15, 1.9D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.953644 5 C d -2 28 0.143082 2 O d -2 @@ -1355,9 +1436,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.100409 2 O d 1 45 0.100409 3 O d 1 21 -0.057782 2 O px 35 0.057782 3 O px 25 0.039108 2 O px 39 -0.039108 3 O px - + Vector 60 Occ=0.000000D+00 E= 1.711381D+00 Symmetry=a1 - MO Center= 1.0D-16, -4.4D-14, -1.1D-01, r^2= 3.1D+00 + MO Center= 8.2D-17, -2.2D-14, -1.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.417543 2 O s 38 2.417543 3 O s @@ -1365,9 +1446,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 -1.119478 3 O s 9 -0.977862 1 Na pz 6 -0.967427 1 Na s 26 0.848588 2 O py 40 -0.848588 3 O py 66 -0.711394 5 C s - + Vector 61 Occ=0.000000D+00 E= 1.770332D+00 Symmetry=a1 - MO Center= -2.8D-17, 1.0D-13, 6.3D-01, r^2= 2.0D+00 + MO Center= -1.6D-17, 8.2D-14, 6.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.634884 4 C s 66 -1.186793 5 C s @@ -1375,9 +1456,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 0.850242 4 C pz 48 -0.633010 4 C s 20 0.462340 2 O s 34 0.462340 3 O s 27 -0.441066 2 O pz 41 -0.441066 3 O pz - + Vector 62 Occ=0.000000D+00 E= 1.827778D+00 Symmetry=b2 - MO Center= 4.9D-17, 2.4D-13, 1.4D-01, r^2= 2.0D+00 + MO Center= 2.3D-17, 2.4D-13, 1.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.637433 5 C py 30 0.559403 2 O d 0 @@ -1385,9 +1466,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 0.283662 2 O py 36 0.283662 3 O py 15 0.274277 1 Na d -1 8 0.264856 1 Na py 76 0.224707 6 H s 78 -0.224707 7 H s - + Vector 63 Occ=0.000000D+00 E= 1.857750D+00 Symmetry=a2 - MO Center= 9.2D-16, 4.2D-12, -6.2D-02, r^2= 1.9D+00 + MO Center= 8.9D-16, 4.3D-12, -6.2D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.552631 2 O d 1 45 -0.552631 3 O d 1 @@ -1395,9 +1476,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 0.138726 1 Na d -2 25 0.092293 2 O px 39 -0.092293 3 O px 21 -0.056645 2 O px 35 0.056645 3 O px - + Vector 64 Occ=0.000000D+00 E= 1.867552D+00 Symmetry=b1 - MO Center= 4.2D-18, -4.2D-12, 2.6D-01, r^2= 2.4D+00 + MO Center= -2.7D-17, -4.3D-12, 2.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.597723 2 O d 1 45 0.597723 3 O d 1 @@ -1405,9 +1486,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 -0.241209 3 O d -2 17 0.223574 1 Na d 1 59 0.158302 4 C d 1 7 -0.151519 1 Na px 67 0.132285 5 C px 25 0.127171 2 O px - + Vector 65 Occ=0.000000D+00 E= 1.893268D+00 Symmetry=b2 - MO Center= -9.2D-16, 3.8D-14, 2.1D-02, r^2= 2.5D+00 + MO Center= -9.0D-16, 3.8D-14, 2.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.176050 4 C py 24 3.123390 2 O s @@ -1415,9 +1496,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -1.124732 2 O s 34 1.124732 3 O s 26 0.723192 2 O py 40 0.723192 3 O py 76 -0.494885 6 H s 78 0.494885 7 H s - + Vector 66 Occ=0.000000D+00 E= 1.931232D+00 Symmetry=a1 - MO Center= 8.4D-17, -3.6D-14, 3.8D-01, r^2= 2.3D+00 + MO Center= 1.1D-16, -8.7D-14, 3.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.361372 4 C pz 52 -1.999219 4 C s @@ -1425,9 +1506,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 66 -0.912586 5 C s 9 0.740329 1 Na pz 6 0.728182 1 Na s 26 0.588088 2 O py 40 -0.588088 3 O py 30 -0.495506 2 O d 0 - + Vector 67 Occ=0.000000D+00 E= 1.986747D+00 Symmetry=b2 - MO Center= 5.3D-17, -1.3D-13, 3.5D-01, r^2= 2.3D+00 + MO Center= 7.9D-19, -6.3D-14, 3.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.521619 4 C py 24 1.618821 2 O s @@ -1435,9 +1516,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 27 0.646279 2 O pz 41 -0.646279 3 O pz 32 0.461892 2 O d 2 46 -0.461892 3 O d 2 71 0.425165 5 C d -1 57 -0.416811 4 C d -1 - + Vector 68 Occ=0.000000D+00 E= 2.039890D+00 Symmetry=a1 - MO Center= 9.6D-17, -1.4D-13, 1.2D+00, r^2= 2.3D+00 + MO Center= 1.0D-16, -1.5D-13, 1.2D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.735969 5 C s 55 -1.163838 4 C pz @@ -1445,9 +1526,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.627061 3 O s 69 -0.526681 5 C pz 62 -0.443455 5 C s 75 -0.435824 6 H s 77 -0.435824 7 H s 60 -0.339870 4 C d 2 - + Vector 69 Occ=0.000000D+00 E= 2.069866D+00 Symmetry=b1 - MO Center= 1.3D-17, -2.7D-14, 7.8D-01, r^2= 2.3D+00 + MO Center= 3.9D-17, -2.6D-14, 7.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.671670 5 C d 1 53 -0.598392 4 C px @@ -1455,9 +1536,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 0.398391 2 O d -2 42 -0.398391 3 O d -2 25 0.312233 2 O px 39 0.312233 3 O px 67 0.274475 5 C px 49 -0.236908 4 C px - + Vector 70 Occ=0.000000D+00 E= 2.108200D+00 Symmetry=b2 - MO Center= -4.0D-17, 2.6D-14, 1.4D+00, r^2= 2.4D+00 + MO Center= -5.0D-17, 1.8D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.131469 4 C py 24 1.598330 2 O s @@ -1465,9 +1546,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 71 -0.761491 5 C d -1 75 -0.646781 6 H s 77 0.646781 7 H s 20 -0.513449 2 O s 34 0.513449 3 O s 27 0.463209 2 O pz - + Vector 71 Occ=0.000000D+00 E= 2.196022D+00 Symmetry=a1 - MO Center= 6.3D-17, -4.2D-14, 1.3D+00, r^2= 2.0D+00 + MO Center= 5.9D-17, -4.3D-14, 1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.341043 4 C pz 69 0.748298 5 C pz @@ -1475,9 +1556,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 72 -0.581419 5 C d 0 24 0.563573 2 O s 38 0.563573 3 O s 60 0.501302 4 C d 2 52 -0.405717 4 C s 48 0.391082 4 C s - + Vector 72 Occ=0.000000D+00 E= 2.453426D+00 Symmetry=a1 - MO Center= 2.9D-16, -5.1D-15, 1.2D+00, r^2= 1.8D+00 + MO Center= 2.8D-16, -1.5D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.014621 5 C s 52 -2.585428 4 C s @@ -1485,9 +1566,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 72 0.851224 5 C d 0 60 0.629276 4 C d 2 58 -0.528457 4 C d 0 48 0.470766 4 C s 51 -0.408633 4 C pz 65 -0.355794 5 C pz - + Vector 73 Occ=0.000000D+00 E= 2.490041D+00 Symmetry=b1 - MO Center= -2.1D-16, -3.6D-14, 4.7D-01, r^2= 1.7D+00 + MO Center= -1.8D-16, -3.6D-14, 4.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.889537 4 C d 1 28 -0.592561 2 O d -2 @@ -1495,18 +1576,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 -0.293203 2 O px 39 -0.293203 3 O px 53 0.213477 4 C px 49 0.188621 4 C px 17 -0.075046 1 Na d 1 7 0.068651 1 Na px - + Vector 74 Occ=0.000000D+00 E= 2.660715D+00 Symmetry=a2 - MO Center= 6.1D-17, -2.3D-15, 3.1D-01, r^2= 1.6D+00 + MO Center= 7.9D-17, -1.7D-15, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.035283 4 C d -2 28 0.548067 2 O d -2 42 0.548067 3 O d -2 31 -0.419150 2 O d 1 45 0.419150 3 O d 1 25 0.252026 2 O px 39 -0.252026 3 O px 70 -0.108612 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.804192D+00 Symmetry=b2 - MO Center= -1.3D-17, 8.4D-14, 5.3D-01, r^2= 2.1D+00 + MO Center= -1.6D-17, 1.2D-13, 5.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.288431 2 O s 38 -2.288431 3 O s @@ -1514,9 +1595,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.926143 3 O pz 50 0.858179 4 C py 20 -0.833027 2 O s 34 0.833027 3 O s 26 0.820639 2 O py 40 0.820639 3 O py - + Vector 76 Occ=0.000000D+00 E= 2.941010D+00 Symmetry=a1 - MO Center= 1.1D-18, -1.1D-13, 1.7D-01, r^2= 2.2D+00 + MO Center= -1.9D-17, -3.9D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -2.675810 4 C s 24 2.484989 2 O s @@ -1524,9 +1605,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 1.452230 2 O py 40 -1.452230 3 O py 48 -1.322304 4 C s 32 -0.718826 2 O d 2 46 -0.718826 3 O d 2 20 -0.710064 2 O s - + Vector 77 Occ=0.000000D+00 E= 2.998011D+00 Symmetry=b2 - MO Center= 5.2D-17, -5.6D-14, 4.7D-01, r^2= 2.1D+00 + MO Center= 5.3D-17, 1.9D-13, 4.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.870173 2 O s 38 -1.870173 3 O s @@ -1534,9 +1615,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 1.123546 4 C py 26 0.917381 2 O py 40 0.917381 3 O py 32 -0.614463 2 O d 2 46 0.614463 3 O d 2 68 -0.585291 5 C py - + Vector 78 Occ=0.000000D+00 E= 3.103612D+00 Symmetry=a1 - MO Center= -2.9D-17, 5.6D-14, 3.5D-01, r^2= 1.8D+00 + MO Center= -3.1D-17, 4.9D-14, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.227449 4 C s 58 -0.978155 4 C d 0 @@ -1544,70 +1625,70 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.856987 3 O s 29 -0.751572 2 O d -1 43 0.751572 3 O d -1 27 -0.628283 2 O pz 41 -0.628283 3 O pz 48 0.620254 4 C s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-3.843441D+01 Symmetry=a1 - MO Center= -9.2D-24, 1.1D-21, -1.9D+00, r^2= 7.7D-03 + MO Center= -9.2D-24, 5.2D-21, -1.9D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997727 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909487D+01 Symmetry=b2 - MO Center= 3.3D-18, 1.1D-10, -1.8D-02, r^2= 1.3D+00 + MO Center= 8.6D-18, 2.1D-10, -1.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703723 2 O s 33 -0.703723 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909480D+01 Symmetry=a1 - MO Center= -3.7D-21, -1.1D-10, -1.8D-02, r^2= 1.3D+00 + MO Center= -5.4D-21, -2.1D-10, -1.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703688 2 O s 33 0.703688 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027976D+01 Symmetry=a1 - MO Center= 4.5D-20, -1.1D-17, 5.8D-01, r^2= 2.8D-02 + MO Center= 3.7D-20, -2.1D-17, 5.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995129 4 C s 48 0.036779 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.018300D+01 Symmetry=a1 - MO Center= 5.5D-21, -5.9D-18, 2.0D+00, r^2= 2.8D-02 + MO Center= 4.6D-21, -4.2D-18, 2.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.995204 5 C s 62 0.033923 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.175218D+00 Symmetry=a1 - MO Center= 7.8D-18, 5.0D-18, -1.9D+00, r^2= 2.1D-01 + MO Center= 1.8D-18, 4.5D-18, -1.9D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026495 1 Na s 1 -0.246097 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.110569D+00 Symmetry=a1 - MO Center= -1.2D-17, -7.8D-16, -1.8D+00, r^2= 4.2D-01 + MO Center= -1.5D-16, -4.2D-16, -1.8D+00, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.970156 1 Na pz 24 0.057895 2 O s 38 0.057895 3 O s 20 0.053129 2 O s 34 0.053129 3 O s 48 0.043872 4 C s 19 -0.026043 2 O s 33 -0.026043 3 O s - + Vector 8 Occ=1.000000D+00 E=-1.107918D+00 Symmetry=b1 - MO Center= -9.0D-17, 1.4D-18, -1.9D+00, r^2= 2.4D-01 + MO Center= 1.5D-16, 2.9D-17, -1.9D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.995844 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.106943D+00 Symmetry=b2 - MO Center= -4.7D-17, 6.0D-16, -1.9D+00, r^2= 2.5D-01 + MO Center= 4.5D-17, 3.4D-16, -1.9D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.993566 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.021737D+00 Symmetry=a1 - MO Center= -1.2D-16, 1.2D-14, 8.8D-02, r^2= 1.3D+00 + MO Center= -1.9D-17, -1.4D-15, 8.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.275318 2 O s 34 0.275318 3 O s @@ -1615,9 +1696,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 0.256302 4 C s 5 -0.220698 1 Na pz 47 -0.132884 4 C s 19 -0.127798 2 O s 33 -0.127798 3 O s 22 0.098200 2 O py - + Vector 11 Occ=1.000000D+00 E=-9.317826D-01 Symmetry=b2 - MO Center= 2.8D-31, -1.2D-14, 1.3D-01, r^2= 1.4D+00 + MO Center= 6.8D-16, 2.0D-15, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.337476 2 O s 38 -0.337476 3 O s @@ -1625,9 +1706,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 -0.256964 4 C py 19 -0.151391 2 O s 33 0.151391 3 O s 22 0.077054 2 O py 36 0.077054 3 O py 4 0.062849 1 Na py - + Vector 12 Occ=1.000000D+00 E=-6.856554D-01 Symmetry=a1 - MO Center= -2.0D-16, 1.5D-15, 1.7D+00, r^2= 1.4D+00 + MO Center= 1.5D-16, 1.1D-15, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.355826 5 C s 66 0.308380 5 C s @@ -1635,9 +1716,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 0.142750 4 C s 75 0.125583 6 H s 77 0.125583 7 H s 24 -0.120868 2 O s 38 -0.120868 3 O s 52 0.109809 4 C s - + Vector 13 Occ=1.000000D+00 E=-5.050691D-01 Symmetry=a1 - MO Center= 5.8D-18, 8.6D-17, 1.2D+00, r^2= 2.9D+00 + MO Center= -7.2D-17, 9.0D-16, 1.2D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.286819 5 C pz 48 0.271553 4 C s @@ -1645,9 +1726,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.228912 3 O s 22 0.149072 2 O py 36 -0.149072 3 O py 20 -0.145777 2 O s 34 -0.145777 3 O s 75 -0.141928 6 H s - + Vector 14 Occ=1.000000D+00 E=-4.415247D-01 Symmetry=b2 - MO Center= -5.4D-16, 2.5D-14, 1.3D+00, r^2= 2.8D+00 + MO Center= 4.9D-16, 2.0D-14, 1.3D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.350247 5 C py 50 0.231015 4 C py @@ -1655,9 +1736,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.176825 2 O pz 37 0.176825 3 O pz 24 0.174682 2 O s 38 -0.174682 3 O s 68 0.146076 5 C py 22 -0.132993 2 O py - + Vector 15 Occ=1.000000D+00 E=-4.336601D-01 Symmetry=a1 - MO Center= -2.4D-16, -2.0D-14, 6.0D-01, r^2= 2.5D+00 + MO Center= -4.7D-19, -1.9D-14, 6.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.351044 4 C pz 22 -0.294412 2 O py @@ -1665,9 +1746,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.195726 2 O s 38 0.195726 3 O s 26 -0.172614 2 O py 40 0.172614 3 O py 69 -0.127104 5 C pz 20 0.106894 2 O s - + Vector 16 Occ=1.000000D+00 E=-3.944728D-01 Symmetry=b1 - MO Center= 9.0D-16, 5.8D-15, 2.9D-01, r^2= 1.6D+00 + MO Center= -1.3D-16, 1.4D-15, 2.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.382527 4 C px 21 0.310316 2 O px @@ -1675,9 +1756,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 0.194306 2 O px 39 0.194306 3 O px 63 0.089650 5 C px 67 0.049810 5 C px 3 -0.026087 1 Na px 7 0.026136 1 Na px - + Vector 17 Occ=1.000000D+00 E=-3.868994D-01 Symmetry=b2 - MO Center= 1.2D-15, -1.9D-16, 9.2D-01, r^2= 3.2D+00 + MO Center= -2.3D-29, -9.9D-16, 9.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.286548 4 C py 64 -0.280081 5 C py @@ -1685,9 +1766,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.182515 2 O pz 37 0.182515 3 O pz 75 0.171430 6 H s 77 -0.171430 7 H s 76 0.169404 6 H s 78 -0.169404 7 H s - + Vector 18 Occ=1.000000D+00 E=-2.620390D-01 Symmetry=a1 - MO Center= -2.9D-17, 5.5D-15, 2.1D-01, r^2= 2.3D+00 + MO Center= -1.6D-16, -1.7D-15, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.404975 2 O pz 37 0.404975 3 O pz @@ -1695,17 +1776,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 65 0.236324 5 C pz 66 -0.225816 5 C s 6 -0.190424 1 Na s 51 -0.148717 4 C pz 69 0.106009 5 C pz 76 0.097183 6 H s - + Vector 19 Occ=1.000000D+00 E=-2.505046D-01 Symmetry=a2 - MO Center= 1.0D-14, -9.2D-15, -7.5D-03, r^2= 1.9D+00 + MO Center= -8.6D-16, -2.2D-15, -7.5D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.451475 2 O px 35 -0.451475 3 O px 25 0.360934 2 O px 39 -0.360934 3 O px 56 -0.042204 4 C d -2 - + Vector 20 Occ=1.000000D+00 E=-2.446274D-01 Symmetry=b2 - MO Center= -1.1D-14, -1.3D-14, 8.3D-02, r^2= 2.1D+00 + MO Center= -5.6D-16, -8.6D-16, 8.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.335365 2 O pz 37 0.335365 3 O pz @@ -1713,9 +1794,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 0.260423 2 O py 40 0.260423 3 O py 27 -0.227809 2 O pz 41 0.227809 3 O pz 54 0.149979 4 C py 64 -0.074778 5 C py - + Vector 21 Occ=0.000000D+00 E=-9.213846D-02 Symmetry=b1 - MO Center= -1.3D-15, 2.0D-15, 1.5D+00, r^2= 2.1D+00 + MO Center= -3.3D-16, -4.2D-16, 1.5D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.485785 5 C px 63 0.451046 5 C px @@ -1723,9 +1804,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 -0.184365 2 O px 39 -0.184365 3 O px 49 0.164949 4 C px 53 0.103849 4 C px 7 -0.087250 1 Na px 59 -0.034827 4 C d 1 - + Vector 22 Occ=0.000000D+00 E=-2.855067D-03 Symmetry=a1 - MO Center= -5.2D-17, 1.2D-14, -2.2D+00, r^2= 9.1D+00 + MO Center= 1.1D-14, 1.2D-14, -2.2D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.166223 1 Na s 2 -0.195548 1 Na s @@ -1733,18 +1814,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.133458 3 O s 6 -0.120245 1 Na s 9 -0.112178 1 Na pz 23 0.067109 2 O pz 37 0.067109 3 O pz 20 -0.060093 2 O s - + Vector 23 Occ=0.000000D+00 E= 2.888258D-02 Symmetry=b1 - MO Center= 1.0D-14, 3.8D-16, -1.9D+00, r^2= 1.4D+01 + MO Center= -8.1D-15, 3.3D-16, -1.9D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.033184 1 Na px 49 -0.136903 4 C px 53 -0.133949 4 C px 67 0.058578 5 C px 3 -0.056386 1 Na px 7 -0.041449 1 Na px 63 0.025282 5 C px - + Vector 24 Occ=0.000000D+00 E= 2.947303D-02 Symmetry=b2 - MO Center= 3.8D-16, -2.8D-14, -2.0D+00, r^2= 1.5D+01 + MO Center= -3.3D-16, -1.6D-14, -2.0D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.095614 1 Na py 24 0.113580 2 O s @@ -1752,9 +1833,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 0.053797 4 C py 26 -0.053483 2 O py 40 -0.053483 3 O py 22 -0.050238 2 O py 36 -0.050238 3 O py 20 0.049517 2 O s - + Vector 25 Occ=0.000000D+00 E= 3.515311D-02 Symmetry=a1 - MO Center= -2.3D-15, 1.2D-14, -1.5D+00, r^2= 1.6D+01 + MO Center= -1.9D-15, 5.5D-15, -1.5D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.232270 1 Na pz 10 0.484402 1 Na s @@ -1762,9 +1843,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 66 -0.242141 5 C s 24 -0.174604 2 O s 38 -0.174604 3 O s 55 -0.143235 4 C pz 69 -0.092412 5 C pz 76 0.074546 6 H s - + Vector 26 Occ=0.000000D+00 E= 1.028242D-01 Symmetry=b1 - MO Center= -1.4D-14, 8.1D-16, 7.6D-01, r^2= 2.7D+00 + MO Center= 7.5D-16, 6.2D-16, 7.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.623748 4 C px 49 0.557547 4 C px @@ -1772,9 +1853,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.325393 3 O px 21 -0.275649 2 O px 35 -0.275649 3 O px 63 -0.271604 5 C px 11 0.223696 1 Na px 7 -0.138663 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.350124D-01 Symmetry=a1 - MO Center= -1.2D-14, 1.7D-14, -3.0D+00, r^2= 9.2D+00 + MO Center= -4.1D-15, 1.0D-14, -3.0D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.931977 1 Na s 10 -1.672998 1 Na s @@ -1782,9 +1863,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 66 0.138954 5 C s 55 -0.091230 4 C pz 5 0.089812 1 Na pz 52 0.077423 4 C s 23 0.074377 2 O pz 37 0.074377 3 O pz - + Vector 28 Occ=0.000000D+00 E= 1.618649D-01 Symmetry=a1 - MO Center= -4.4D-17, -2.4D-14, 2.3D+00, r^2= 4.7D+00 + MO Center= -2.8D-16, -2.9D-14, 2.3D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.678210 5 C s 76 -1.429252 6 H s @@ -1792,9 +1873,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 10 0.294234 1 Na s 65 0.263562 5 C pz 13 0.211955 1 Na pz 9 0.199357 1 Na pz 62 0.173063 5 C s 55 0.170367 4 C pz - + Vector 29 Occ=0.000000D+00 E= 1.710140D-01 Symmetry=b2 - MO Center= -9.5D-17, 7.4D-15, 8.3D-01, r^2= 9.5D+00 + MO Center= 8.3D-17, 2.1D-14, 8.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.256935 6 H s 78 -1.256935 7 H s @@ -1802,9 +1883,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.493939 1 Na py 64 0.323454 5 C py 54 -0.175957 4 C py 4 -0.137939 1 Na py 50 0.112922 4 C py 24 0.081204 2 O s - + Vector 30 Occ=0.000000D+00 E= 1.792804D-01 Symmetry=b1 - MO Center= 1.4D-14, -4.4D-17, -1.9D+00, r^2= 7.7D+00 + MO Center= 2.8D-15, 2.2D-15, -1.9D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.388633 1 Na px 11 -0.857645 1 Na px @@ -1812,9 +1893,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.105061 3 O px 21 -0.096757 2 O px 35 -0.096757 3 O px 63 0.045225 5 C px 53 0.039818 4 C px - + Vector 31 Occ=0.000000D+00 E= 2.052039D-01 Symmetry=b2 - MO Center= -4.3D-16, 1.3D-14, -3.3D-01, r^2= 1.1D+01 + MO Center= 6.0D-16, 5.6D-15, -3.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.158555 1 Na py 76 -1.077932 6 H s @@ -1822,9 +1903,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.684915 1 Na py 64 -0.283559 5 C py 24 0.175483 2 O s 38 -0.175483 3 O s 4 -0.169051 1 Na py 54 0.159189 4 C py - + Vector 32 Occ=0.000000D+00 E= 2.397197D-01 Symmetry=a1 - MO Center= -2.1D-15, -1.9D-14, -8.4D-01, r^2= 8.3D+00 + MO Center= -6.4D-16, -5.5D-15, -8.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.568226 1 Na pz 66 -1.371751 5 C s @@ -1832,9 +1913,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 0.888651 4 C pz 69 0.806615 5 C pz 13 -0.773260 1 Na pz 10 -0.638856 1 Na s 24 -0.391959 2 O s 38 -0.391959 3 O s - + Vector 33 Occ=0.000000D+00 E= 2.887773D-01 Symmetry=a1 - MO Center= 3.0D-15, 2.7D-16, 1.0D+00, r^2= 5.1D+00 + MO Center= 3.3D-16, 1.7D-15, 1.0D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.012841 4 C s 69 1.939389 5 C pz @@ -1842,9 +1923,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.654268 1 Na pz 6 -0.430750 1 Na s 27 -0.360234 2 O pz 41 -0.360234 3 O pz 76 -0.291251 6 H s 78 -0.291251 7 H s - + Vector 34 Occ=0.000000D+00 E= 3.705229D-01 Symmetry=a1 - MO Center= 1.9D-15, -8.8D-14, 2.4D-03, r^2= 3.6D+00 + MO Center= 1.5D-18, 3.2D-16, 2.4D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.946624 4 C pz 52 -1.342622 4 C s @@ -1852,9 +1933,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.986001 2 O s 38 0.986001 3 O s 26 0.758287 2 O py 40 -0.758287 3 O py 51 0.445264 4 C pz 9 0.368390 1 Na pz - + Vector 35 Occ=0.000000D+00 E= 3.864319D-01 Symmetry=b2 - MO Center= -1.3D-17, 9.9D-14, 6.7D-01, r^2= 4.5D+00 + MO Center= -6.8D-17, -9.4D-15, 6.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.636490 4 C py 24 1.586583 2 O s @@ -1862,17 +1943,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 76 -0.800342 6 H s 78 0.800342 7 H s 26 0.508015 2 O py 40 0.508015 3 O py 27 0.469466 2 O pz 41 -0.469466 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.162785D-01 Symmetry=a2 - MO Center= 1.6D-15, 1.0D-15, -1.9D+00, r^2= 2.8D+00 + MO Center= -3.3D-16, -8.8D-16, -1.9D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.001645 1 Na d -2 21 0.103531 2 O px 35 -0.103531 3 O px 25 0.040296 2 O px 39 -0.040296 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.238380D-01 Symmetry=a1 - MO Center= 1.1D-15, -1.2D-14, -1.5D+00, r^2= 4.0D+00 + MO Center= -3.8D-14, -1.2D-14, -1.5D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.933077 1 Na d 2 55 0.744618 4 C pz @@ -1880,9 +1961,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.322113 2 O s 38 0.322113 3 O s 16 0.269402 1 Na d 0 51 0.239116 4 C pz 26 0.220710 2 O py 40 -0.220710 3 O py - + Vector 38 Occ=0.000000D+00 E= 4.240077D-01 Symmetry=b1 - MO Center= 1.3D-15, 3.8D-15, -1.7D+00, r^2= 3.1D+00 + MO Center= 3.9D-14, 4.2D-15, -1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.974038 1 Na d 1 53 -0.239007 4 C px @@ -1890,9 +1971,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 0.140153 3 O px 25 0.124447 2 O px 39 0.124447 3 O px 67 0.045907 5 C px 31 -0.028097 2 O d 1 45 -0.028097 3 O d 1 - + Vector 39 Occ=0.000000D+00 E= 5.575157D-01 Symmetry=b2 - MO Center= -7.2D-17, -3.9D-14, -1.5D+00, r^2= 4.1D+00 + MO Center= -2.7D-17, -3.4D-14, -1.5D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.258350 1 Na d -1 54 -0.912295 4 C py @@ -1900,9 +1981,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.457072 3 O pz 23 -0.243600 2 O pz 37 0.243600 3 O pz 76 0.216467 6 H s 78 -0.216467 7 H s 68 0.177420 5 C py - + Vector 40 Occ=0.000000D+00 E= 5.800700D-01 Symmetry=a1 - MO Center= -3.5D-16, 5.7D-14, -4.2D-01, r^2= 6.1D+00 + MO Center= -5.6D-17, 5.8D-14, -4.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.215911 1 Na pz 69 1.164238 5 C pz @@ -1910,9 +1991,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 0.939860 4 C pz 66 -0.491037 5 C s 52 0.455339 4 C s 48 -0.434371 4 C s 65 -0.424322 5 C pz 18 -0.386201 1 Na d 2 - + Vector 41 Occ=0.000000D+00 E= 5.913884D-01 Symmetry=b1 - MO Center= 1.1D-15, -3.4D-16, 1.5D+00, r^2= 2.7D+00 + MO Center= -3.2D-16, -3.0D-16, 1.5D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.902115 5 C px 67 -0.720134 5 C px @@ -1920,9 +2001,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.203948 1 Na d 1 11 0.146272 1 Na px 21 0.059060 2 O px 35 0.059060 3 O px 25 0.054946 2 O px 39 0.054946 3 O px - + Vector 42 Occ=0.000000D+00 E= 5.994012D-01 Symmetry=a1 - MO Center= -3.8D-15, 8.6D-15, 1.1D+00, r^2= 3.8D+00 + MO Center= 3.5D-17, 8.0D-15, 1.1D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.117705 5 C pz 65 -0.763996 5 C pz @@ -1930,9 +2011,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 -0.502261 1 Na d 0 9 -0.357962 1 Na pz 55 0.344963 4 C pz 6 -0.265033 1 Na s 75 -0.241103 6 H s 77 -0.241103 7 H s - + Vector 43 Occ=0.000000D+00 E= 6.392067D-01 Symmetry=b2 - MO Center= -7.2D-17, 7.5D-15, 6.0D-01, r^2= 1.8D+00 + MO Center= -1.7D-16, 9.4D-15, 6.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.316708 4 C py 50 -1.044709 4 C py @@ -1940,9 +2021,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 -0.248020 2 O py 36 -0.248020 3 O py 68 0.188393 5 C py 76 0.186410 6 H s 78 -0.186410 7 H s 57 -0.128601 4 C d -1 - + Vector 44 Occ=0.000000D+00 E= 6.815550D-01 Symmetry=b1 - MO Center= -1.8D-16, -2.5D-16, 1.1D+00, r^2= 3.4D+00 + MO Center= -1.7D-16, -7.9D-16, 1.1D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.570850 4 C px 67 -1.111497 5 C px @@ -1950,9 +2031,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 0.358682 1 Na d 1 7 -0.209536 1 Na px 25 -0.196537 2 O px 39 -0.196537 3 O px 59 -0.049646 4 C d 1 28 -0.045159 2 O d -2 - + Vector 45 Occ=0.000000D+00 E= 7.026928D-01 Symmetry=a1 - MO Center= 3.6D-16, -2.2D-14, 1.3D+00, r^2= 3.4D+00 + MO Center= 5.5D-17, -2.3D-14, 1.3D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.497673 4 C s 48 -0.980295 4 C s @@ -1960,9 +2041,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 75 -0.445237 6 H s 77 -0.445237 7 H s 16 -0.354661 1 Na d 0 65 0.280610 5 C pz 9 -0.261773 1 Na pz 10 -0.249644 1 Na s - + Vector 46 Occ=0.000000D+00 E= 8.427148D-01 Symmetry=b2 - MO Center= -4.4D-17, 3.2D-14, 2.1D+00, r^2= 2.9D+00 + MO Center= -3.5D-17, 5.6D-15, 2.1D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.582154 5 C py 54 -2.452390 4 C py @@ -1970,9 +2051,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 64 -1.170902 5 C py 24 -1.058419 2 O s 38 1.058419 3 O s 27 -0.392972 2 O pz 41 0.392972 3 O pz 26 -0.305445 2 O py - + Vector 47 Occ=0.000000D+00 E= 9.160190D-01 Symmetry=a1 - MO Center= 1.8D-17, -6.3D-14, 1.5D-02, r^2= 4.8D+00 + MO Center= 4.3D-17, -9.6D-14, 1.5D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 3.264107 4 C pz 52 -2.633372 4 C s @@ -1980,9 +2061,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 1.668667 1 Na s 48 1.090900 4 C s 16 1.053228 1 Na d 0 24 0.930858 2 O s 38 0.930858 3 O s 51 -0.518033 4 C pz - + Vector 48 Occ=0.000000D+00 E= 9.268265D-01 Symmetry=a1 - MO Center= -2.7D-16, -1.1D-13, 1.5D+00, r^2= 4.0D+00 + MO Center= 7.2D-18, -1.3D-13, 1.5D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.720224 4 C pz 52 2.062700 4 C s @@ -1990,9 +2071,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 76 -0.985933 6 H s 78 -0.985933 7 H s 6 0.743732 1 Na s 9 0.682153 1 Na pz 75 0.591142 6 H s 77 0.591142 7 H s - + Vector 49 Occ=0.000000D+00 E= 9.512803D-01 Symmetry=b2 - MO Center= 1.8D-15, 5.3D-13, 6.0D-01, r^2= 4.9D+00 + MO Center= 8.2D-16, 5.8D-13, 6.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.855461 4 C py 26 0.953795 2 O py @@ -2000,9 +2081,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.805664 2 O s 38 -0.805664 3 O s 27 0.510749 2 O pz 41 -0.510749 3 O pz 75 -0.512080 6 H s 77 0.512080 7 H s - + Vector 50 Occ=0.000000D+00 E= 9.707178D-01 Symmetry=a1 - MO Center= 5.2D-15, -3.4D-13, 4.1D-01, r^2= 4.5D+00 + MO Center= -2.8D-17, -3.0D-13, 4.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.351858 4 C s 55 -1.917486 4 C pz @@ -2010,9 +2091,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 40 1.241939 3 O py 62 1.048735 5 C s 24 -1.019053 2 O s 38 -1.019053 3 O s 9 -0.854741 1 Na pz 6 -0.641289 1 Na s - + Vector 51 Occ=0.000000D+00 E= 9.938449D-01 Symmetry=a2 - MO Center= -9.3D-16, -1.7D-14, -2.3D-02, r^2= 2.7D+00 + MO Center= -5.7D-16, -1.1D-15, -2.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.808435 2 O px 39 -0.808435 3 O px @@ -2020,9 +2101,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 0.239367 1 Na d -2 70 -0.047477 5 C d -2 28 -0.031149 2 O d -2 42 -0.031149 3 O d -2 31 -0.026794 2 O d 1 45 0.026794 3 O d 1 - + Vector 52 Occ=0.000000D+00 E= 1.086976D+00 Symmetry=b2 - MO Center= -3.7D-16, -3.7D-15, 9.4D-01, r^2= 3.7D+00 + MO Center= 1.7D-17, 1.3D-13, 9.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.503060 4 C py 68 -1.833715 5 C py @@ -2030,9 +2111,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 75 -0.633738 6 H s 77 0.633738 7 H s 26 -0.423501 2 O py 40 -0.423501 3 O py 27 0.417126 2 O pz 41 -0.417126 3 O pz - + Vector 53 Occ=0.000000D+00 E= 1.094388D+00 Symmetry=a1 - MO Center= 2.2D-15, -2.3D-14, 1.3D+00, r^2= 3.9D+00 + MO Center= -5.3D-17, -1.8D-13, 1.3D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 6.271840 5 C s 55 -4.449829 4 C pz @@ -2040,9 +2121,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 62 -1.579809 5 C s 48 0.988751 4 C s 6 -0.900504 1 Na s 9 -0.891815 1 Na pz 26 -0.743999 2 O py 40 0.743999 3 O py - + Vector 54 Occ=0.000000D+00 E= 1.120015D+00 Symmetry=b1 - MO Center= -3.5D-15, 1.9D-14, -4.0D-02, r^2= 3.0D+00 + MO Center= -2.3D-17, 1.4D-15, -4.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.068503 2 O px 39 1.068503 3 O px @@ -2050,9 +2131,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -0.664314 3 O px 17 0.269003 1 Na d 1 7 -0.227638 1 Na px 67 0.125701 5 C px 49 0.100474 4 C px 28 -0.070369 2 O d -2 - + Vector 55 Occ=0.000000D+00 E= 1.180136D+00 Symmetry=a1 - MO Center= -3.1D-16, -3.8D-15, 1.1D-01, r^2= 3.6D+00 + MO Center= 4.1D-17, -4.7D-15, 1.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.339375 4 C s 27 -1.302597 2 O pz @@ -2060,9 +2141,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.734460 1 Na s 9 -0.609297 1 Na pz 23 0.593770 2 O pz 37 0.593770 3 O pz 24 -0.529812 2 O s 38 -0.529812 3 O s - + Vector 56 Occ=0.000000D+00 E= 1.333043D+00 Symmetry=b2 - MO Center= -8.9D-17, -4.8D-15, -1.3D-01, r^2= 3.9D+00 + MO Center= -3.5D-17, -6.8D-15, -1.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.508926 2 O pz 41 -1.508926 3 O pz @@ -2070,9 +2151,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 -0.737933 1 Na d -1 23 -0.654278 2 O pz 37 0.654278 3 O pz 68 0.534488 5 C py 24 0.455471 2 O s 38 -0.455471 3 O s - + Vector 57 Occ=0.000000D+00 E= 1.401638D+00 Symmetry=b1 - MO Center= 2.8D-17, 1.1D-13, 9.2D-01, r^2= 1.6D+00 + MO Center= -7.8D-17, 1.1D-13, 9.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.627080 4 C d 1 73 -0.506218 5 C d 1 @@ -2080,9 +2161,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 -0.230217 3 O d -2 17 0.160236 1 Na d 1 63 0.130024 5 C px 49 -0.106629 4 C px 7 -0.085801 1 Na px 67 -0.077913 5 C px - + Vector 58 Occ=0.000000D+00 E= 1.444409D+00 Symmetry=a2 - MO Center= 5.4D-17, -4.8D-14, 3.4D-01, r^2= 1.5D+00 + MO Center= -3.3D-17, -4.8D-14, 3.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.605600 4 C d -2 28 -0.297094 2 O d -2 @@ -2090,9 +2171,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 -0.255394 3 O d 1 70 0.216840 5 C d -2 25 0.149375 2 O px 39 -0.149375 3 O px 14 0.099792 1 Na d -2 21 0.047721 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.708748D+00 Symmetry=a2 - MO Center= 1.2D-16, 4.4D-15, 1.9D+00, r^2= 9.2D-01 + MO Center= 6.1D-17, 4.5D-15, 1.9D+00, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.969202 5 C d -2 28 0.130895 2 O d -2 @@ -2100,9 +2181,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 0.080539 3 O d 1 56 -0.071138 4 C d -2 21 -0.052243 2 O px 35 0.052243 3 O px 25 0.046608 2 O px 39 -0.046608 3 O px - + Vector 60 Occ=0.000000D+00 E= 1.719702D+00 Symmetry=a1 - MO Center= 1.0D-16, -4.4D-14, -1.8D-01, r^2= 3.0D+00 + MO Center= 5.2D-17, -3.8D-14, -1.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.535305 2 O s 38 2.535305 3 O s @@ -2110,9 +2191,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 -1.170716 3 O s 9 -0.955592 1 Na pz 6 -0.948365 1 Na s 26 0.894335 2 O py 40 -0.894335 3 O py 52 -0.723318 4 C s - + Vector 61 Occ=0.000000D+00 E= 1.781199D+00 Symmetry=a1 - MO Center= 8.3D-18, 1.0D-13, 6.3D-01, r^2= 2.0D+00 + MO Center= 1.2D-17, 1.0D-13, 6.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.601488 4 C s 66 -1.410789 5 C s @@ -2120,9 +2201,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 -0.645842 2 O s 38 -0.645842 3 O s 27 -0.482649 2 O pz 41 -0.482649 3 O pz 58 0.446127 4 C d 0 69 0.380715 5 C pz - + Vector 62 Occ=0.000000D+00 E= 1.829346D+00 Symmetry=b2 - MO Center= 6.9D-17, 2.3D-13, 1.5D-01, r^2= 2.0D+00 + MO Center= 4.3D-17, 2.3D-13, 1.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.619291 5 C py 30 0.557673 2 O d 0 @@ -2130,7 +2211,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 0.286348 2 O py 36 0.286348 3 O py 15 0.272933 1 Na d -1 8 0.263088 1 Na py 76 0.219620 6 H s 78 -0.219620 7 H s - + Vector 63 Occ=0.000000D+00 E= 1.862721D+00 Symmetry=a2 MO Center= 1.0D-15, 2.2D-12, -6.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2140,9 +2221,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 0.138403 1 Na d -2 25 0.091943 2 O px 39 -0.091943 3 O px 21 -0.056501 2 O px 35 0.056501 3 O px 70 -0.032703 5 C d -2 - + Vector 64 Occ=0.000000D+00 E= 1.881209D+00 Symmetry=b1 - MO Center= -6.6D-19, -2.2D-12, 2.1D-01, r^2= 2.4D+00 + MO Center= -4.8D-17, -2.2D-12, 2.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.622798 2 O d 1 45 0.622798 3 O d 1 @@ -2150,9 +2231,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 0.215656 2 O d -2 42 -0.215656 3 O d -2 7 -0.151475 1 Na px 59 0.116185 4 C d 1 67 0.114196 5 C px 25 0.108221 2 O px - + Vector 65 Occ=0.000000D+00 E= 1.895258D+00 Symmetry=b2 - MO Center= -9.3D-16, 7.9D-14, 2.1D-02, r^2= 2.5D+00 + MO Center= -9.5D-16, 3.9D-14, 2.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.173007 4 C py 24 3.119402 2 O s @@ -2160,9 +2241,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -1.124479 2 O s 34 1.124479 3 O s 26 0.722170 2 O py 40 0.722170 3 O py 76 -0.496521 6 H s 78 0.496521 7 H s - + Vector 66 Occ=0.000000D+00 E= 1.936670D+00 Symmetry=a1 - MO Center= 9.4D-17, -8.8D-14, 3.5D-01, r^2= 2.3D+00 + MO Center= 9.5D-17, -5.4D-14, 3.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.306048 4 C pz 52 -2.035655 4 C s @@ -2170,9 +2251,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 66 -0.828091 5 C s 9 0.748830 1 Na pz 6 0.736189 1 Na s 26 0.577919 2 O py 40 -0.577919 3 O py 30 -0.506679 2 O d 0 - + Vector 67 Occ=0.000000D+00 E= 1.991521D+00 Symmetry=b2 - MO Center= 2.3D-17, -1.2D-13, 3.3D-01, r^2= 2.3D+00 + MO Center= 2.5D-17, -1.5D-13, 3.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.537336 4 C py 24 1.630870 2 O s @@ -2180,9 +2261,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 27 0.651319 2 O pz 41 -0.651319 3 O pz 32 0.464504 2 O d 2 46 -0.464504 3 O d 2 76 -0.416122 6 H s 78 0.416122 7 H s - + Vector 68 Occ=0.000000D+00 E= 2.080795D+00 Symmetry=a1 - MO Center= 1.1D-16, -9.2D-14, 1.1D+00, r^2= 2.1D+00 + MO Center= 6.5D-17, -8.3D-14, 1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.537626 5 C s 55 -1.093976 4 C pz @@ -2190,9 +2271,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.615455 3 O s 62 -0.458284 5 C s 69 -0.453184 5 C pz 60 -0.445070 4 C d 2 75 -0.373888 6 H s 77 -0.373888 7 H s - + Vector 69 Occ=0.000000D+00 E= 2.094850D+00 Symmetry=b1 - MO Center= 3.6D-17, -2.2D-14, 8.4D-01, r^2= 2.3D+00 + MO Center= 4.4D-17, -2.2D-14, 8.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.699520 5 C d 1 53 -0.607912 4 C px @@ -2200,9 +2281,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.381188 2 O d 1 45 -0.381188 3 O d 1 25 0.326053 2 O px 39 0.326053 3 O px 67 0.278354 5 C px 49 -0.242500 4 C px - + Vector 70 Occ=0.000000D+00 E= 2.114671D+00 Symmetry=b2 - MO Center= -6.9D-17, 2.0D-14, 1.4D+00, r^2= 2.4D+00 + MO Center= -2.9D-17, 1.9D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.113863 4 C py 24 1.587238 2 O s @@ -2210,9 +2291,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 71 -0.763354 5 C d -1 75 -0.645164 6 H s 77 0.645164 7 H s 20 -0.514456 2 O s 34 0.514456 3 O s 27 0.459666 2 O pz - + Vector 71 Occ=0.000000D+00 E= 2.204870D+00 Symmetry=a1 - MO Center= 7.7D-17, -4.8D-14, 1.4D+00, r^2= 1.9D+00 + MO Center= 6.9D-17, -4.0D-14, 1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.260152 4 C pz 69 0.735425 5 C pz @@ -2220,9 +2301,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 72 -0.567859 5 C d 0 24 0.512323 2 O s 38 0.512323 3 O s 60 0.441692 4 C d 2 75 -0.380002 6 H s 77 -0.380002 7 H s - + Vector 72 Occ=0.000000D+00 E= 2.472729D+00 Symmetry=a1 - MO Center= 3.7D-16, -5.4D-15, 1.2D+00, r^2= 1.8D+00 + MO Center= 3.8D-16, -3.4D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.087219 5 C s 52 -2.548344 4 C s @@ -2230,9 +2311,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 72 0.862715 5 C d 0 60 0.611977 4 C d 2 58 -0.505387 4 C d 0 48 0.447120 4 C s 51 -0.401441 4 C pz 24 -0.349049 2 O s - + Vector 73 Occ=0.000000D+00 E= 2.501382D+00 Symmetry=b1 - MO Center= -2.5D-16, -3.5D-14, 5.2D-01, r^2= 1.7D+00 + MO Center= -2.9D-16, -3.6D-14, 5.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.889728 4 C d 1 28 -0.579720 2 O d -2 @@ -2240,18 +2321,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 -0.282882 2 O px 39 -0.282882 3 O px 53 0.194984 4 C px 49 0.180320 4 C px 17 -0.074499 1 Na d 1 7 0.068324 1 Na px - + Vector 74 Occ=0.000000D+00 E= 2.662972D+00 Symmetry=a2 - MO Center= 9.1D-17, -1.5D-15, 3.1D-01, r^2= 1.6D+00 + MO Center= 5.7D-17, -3.8D-16, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.033262 4 C d -2 28 0.548830 2 O d -2 42 0.548830 3 O d -2 31 -0.419542 2 O d 1 45 0.419542 3 O d 1 25 0.251429 2 O px 39 -0.251429 3 O px 70 -0.113969 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.807032D+00 Symmetry=b2 - MO Center= -3.8D-16, 8.0D-14, 5.3D-01, r^2= 2.1D+00 + MO Center= -1.5D-17, 9.0D-14, 5.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.291510 2 O s 38 -2.291510 3 O s @@ -2259,9 +2340,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.926105 3 O pz 50 0.861216 4 C py 20 -0.833994 2 O s 34 0.833994 3 O s 26 0.822658 2 O py 40 0.822658 3 O py - + Vector 76 Occ=0.000000D+00 E= 2.942875D+00 Symmetry=a1 - MO Center= -3.3D-18, -4.5D-13, 1.7D-01, r^2= 2.2D+00 + MO Center= -1.5D-18, -4.5D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -2.671500 4 C s 24 2.484404 2 O s @@ -2269,9 +2350,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 1.451701 2 O py 40 -1.451701 3 O py 48 -1.325012 4 C s 32 -0.719555 2 O d 2 46 -0.719555 3 O d 2 20 -0.710541 2 O s - + Vector 77 Occ=0.000000D+00 E= 2.999747D+00 Symmetry=b2 - MO Center= -1.2D-15, 3.0D-13, 4.7D-01, r^2= 2.1D+00 + MO Center= 5.4D-17, 2.9D-13, 4.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.863987 2 O s 38 -1.863987 3 O s @@ -2279,9 +2360,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 1.120213 4 C py 26 0.915029 2 O py 40 0.915029 3 O py 32 -0.613970 2 O d 2 46 0.613970 3 O d 2 68 -0.585721 5 C py - + Vector 78 Occ=0.000000D+00 E= 3.104896D+00 Symmetry=a1 - MO Center= -2.9D-17, 3.6D-14, 3.5D-01, r^2= 1.8D+00 + MO Center= -3.0D-17, 4.9D-14, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.211318 4 C s 58 -0.980280 4 C d 0 @@ -2289,7 +2370,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.852689 3 O s 29 -0.750172 2 O d -1 43 0.750172 3 O d -1 27 -0.626968 2 O pz 41 -0.626968 3 O pz 48 0.617442 4 C s - + alpha - beta orbital overlaps ----------------------------- @@ -2338,7 +2419,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Expectation value of S2: -------------------------- = 0.7546 (Exact = 0.7500) - + center of mass -------------- @@ -2346,32 +2427,44 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 684.043116106409 0.000000000000 0.000000000000 - 0.000000000000 531.780189603024 0.000000000000 + 684.043116106410 0.000000000000 0.000000000000 + 0.000000000000 531.780189603025 0.000000000000 0.000000000000 0.000000000000 152.262926503384 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 -0.000000 0.000000 0.000000 - 1 0 0 1 -2.250153 -2.769770 0.519617 -0.000000 - + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -2.250153 -2.769770 0.519617 0.000000 + 2 2 0 0 -20.396180 -11.222899 -9.173281 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -26.429613 -53.443343 -52.265244 79.278974 - 2 0 1 1 -0.000000 -0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 -0.000000 0.000000 2 0 0 2 -6.118504 -151.993672 -138.641259 284.516427 - + + +------------------------------------------------------------ +EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=1048576 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 2 1 0 1 1 + data(b): 1.05e+06 5.24e+05 0.00e+00 5.24e+05 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + Parallel integral file used 31 records with 0 large values - + General Information ------------------- SCF calculation type: DFT @@ -2389,7 +2482,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -2398,7 +2491,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -2413,7 +2506,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2428,7 +2521,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2437,12 +2530,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = open shell @@ -2461,19 +2554,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 c 0.000000 0.000000 3.873921 0.000000 0.000000 0.000245 6 h 0.000000 -1.774524 4.898210 0.000000 -0.000098 -0.001264 7 h 0.000000 1.774524 4.898210 0.000000 0.000098 -0.001264 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.56 | + | CPU | 0.02 | 1.65 | ---------------------------------------- - | WALL | 0.01 | 0.56 | + | WALL | 0.02 | 1.65 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -390.21203964 0.0D+00 0.00494 0.00151 0.00000 0.00000 2.5 +@ 0 -390.21203964 0.0D+00 0.00494 0.00151 0.00000 0.00000 5.8 @@ -2482,7 +2575,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 2.18000 -0.00448 @@ -2517,27 +2610,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 Torsion 2 4 1 3 180.00000 0.00000 31 Torsion 2 4 5 6 0.00000 0.00000 32 Torsion 2 4 5 7 180.00000 0.00000 - 33 Torsion 3 1 2 4 0.00000 0.00000 + 33 Torsion 3 1 2 4 -0.00000 0.00000 34 Torsion 3 1 5 6 180.00000 0.00000 35 Torsion 3 1 5 7 0.00000 0.00000 36 Torsion 3 4 5 6 180.00000 0.00000 37 Torsion 3 4 5 7 0.00000 0.00000 38 Torsion 1 4 6 5 180.00000 0.00000 39 Torsion 1 4 7 5 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -2552,18 +2645,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + a1 35 a2 7 b1 14 b2 22 - - in cosmo_initialize ... - + + solvent parameters - solvname_short: unkn - solvname_long: unknown + solvname_short: h2o + solvname_long: water dielec: 78.4000 + dielecinf: 1.7769 --------------- -cosmo- solvent @@ -2573,7 +2666,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian - van der Waals surface + solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- @@ -2597,7 +2690,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 ( 16, 0 ) 0 number of -cosmo- surface points = 116 molecular surface = 106.626 angstrom**2 - molecular volume = 83.683 angstrom**3 + molecular volume = 63.324 angstrom**3 G(cav/disp) = 1.393 kcal/mol -lineq- algorithm = 0 -bem- low level = 2 @@ -2618,7 +2711,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2636,7 +2729,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -2645,7 +2738,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -2660,7 +2753,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2675,7 +2768,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2689,16 +2782,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -2706,17 +2799,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -2724,142 +2817,224 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - Time after variat. SCF: 2.5 - Time prior to 1st pass: 2.5 - Local filesystem for scratch_dir + + Time after variat. SCF: 5.9 + Time prior to 1st pass: 5.9 Integral file = ./cosmo_h2cco2na_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 590458 + Max. records in memory = 15 Max. records in file = 120111 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.209D+05 #integrals = 1.269D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 0 moved= 0 time= 0.0 +File balance: exchanges= 3 moved= 7 time= 0.0 - Local filesystem for scratch_dir Grid_pts file = ./cosmo_h2cco2na_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 3148859 + Max. records in memory = 12 Max. recs in file = 640547 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.08 25078726 - Stack Space remaining (MW): 26.21 26213516 + Heap Space remaining (MW): 11.97 11971524 + Stack Space remaining (MW): 13.11 13106324 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1673111458 -5.62D+02 1.73D-03 2.64D-03 2.7 + d= 0,ls=0.0,diis 1 -390.1673111456 -5.62D+02 1.73D-03 2.64D-03 6.5 1.72D-03 2.57D-03 - d= 0,ls=0.0,diis 2 -390.1699868025 -2.68D-03 4.32D-04 1.03D-03 2.8 + d= 0,ls=0.0,diis 2 -390.1699868023 -2.68D-03 4.32D-04 1.03D-03 6.7 4.18D-04 9.91D-04 - d= 0,ls=0.0,diis 3 -390.1703408953 -3.54D-04 1.36D-04 2.35D-04 2.9 + d= 0,ls=0.0,diis 3 -390.1703408951 -3.54D-04 1.36D-04 2.35D-04 6.9 1.30D-04 2.28D-04 - d= 0,ls=0.0,diis 4 -390.1704145501 -7.37D-05 4.53D-05 4.43D-05 3.0 + d= 0,ls=0.0,diis 4 -390.1704145499 -7.37D-05 4.53D-05 4.43D-05 7.1 4.58D-05 4.50D-05 - d= 0,ls=0.0,diis 5 -390.1704310588 -1.65D-05 1.31D-05 1.79D-06 3.0 + d= 0,ls=0.0,diis 5 -390.1704310585 -1.65D-05 1.31D-05 1.79D-06 7.3 1.14D-05 1.45D-06 - d= 0,ls=0.0,diis 6 -390.1704319113 -8.52D-07 1.89D-06 1.07D-08 3.1 + d= 0,ls=0.0,diis 6 -390.1704319110 -8.52D-07 1.89D-06 1.07D-08 7.5 2.15D-06 1.72D-08 + Alternative 1 + -atmefc- energy = 0.299809313304 + -elcefc- energy = -0.376889669989 + -efcefc- energy = 0.038540178342 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.038540178342 + -allefc- energy = -0.077080356684 -0.077080356684 + -ecos - energy = 0.338349491647 + Alternative 2 + -atmefc- energy = 0.299809313304 + -elcefc- energy = -0.376889669989 + -allefc- energy = -0.077080356684 + -solnrg- energy = -0.038540178342 + -ecos - energy = 0.338349491647 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.08 25078726 - Stack Space remaining (MW): 26.21 26213516 + Heap Space remaining (MW): 11.97 11971524 + Stack Space remaining (MW): 13.11 13106324 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2089721035 -3.85D-02 1.54D-03 2.41D-03 3.2 + d= 0,ls=0.0,diis 1 -390.2089721033 -3.85D-02 1.54D-03 2.41D-03 7.8 1.54D-03 2.36D-03 - d= 0,ls=0.0,diis 2 -390.2119795317 -3.01D-03 3.57D-04 7.64D-04 3.3 + Alternative 1 + -atmefc- energy = 0.320395616887 + -elcefc- energy = -0.410679477663 + -efcefc- energy = 0.045141930388 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.045141930388 + -allefc- energy = -0.090283860776 -0.090283860776 + -ecos - energy = 0.365537547275 + Alternative 2 + -atmefc- energy = 0.320395616887 + -elcefc- energy = -0.410679477663 + -allefc- energy = -0.090283860776 + -solnrg- energy = -0.045141930388 + -ecos - energy = 0.365537547275 + d= 0,ls=0.0,diis 2 -390.2119795315 -3.01D-03 3.57D-04 7.64D-04 8.0 3.41D-04 7.39D-04 - d= 0,ls=0.0,diis 3 -390.2121711183 -1.92D-04 1.40D-04 3.26D-04 3.4 + Alternative 1 + -atmefc- energy = 0.310352325942 + -elcefc- energy = -0.399632959243 + -efcefc- energy = 0.044640316651 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.044640316651 + -allefc- energy = -0.089280633301 -0.089280633301 + -ecos - energy = 0.354992642592 + Alternative 2 + -atmefc- energy = 0.310352325942 + -elcefc- energy = -0.399632959243 + -allefc- energy = -0.089280633301 + -solnrg- energy = -0.044640316651 + -ecos - energy = 0.354992642592 + d= 0,ls=0.0,diis 3 -390.2121711181 -1.92D-04 1.40D-04 3.26D-04 8.3 1.36D-04 3.20D-04 - d= 0,ls=0.0,diis 4 -390.2122801023 -1.09D-04 4.26D-05 3.61D-05 3.5 + Alternative 1 + -atmefc- energy = 0.312355083760 + -elcefc- energy = -0.402224186688 + -efcefc- energy = 0.044934551464 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.044934551464 + -allefc- energy = -0.089869102928 -0.089869102928 + -ecos - energy = 0.357289635224 + Alternative 2 + -atmefc- energy = 0.312355083760 + -elcefc- energy = -0.402224186688 + -allefc- energy = -0.089869102928 + -solnrg- energy = -0.044934551464 + -ecos - energy = 0.357289635224 + d= 0,ls=0.0,diis 4 -390.2122801021 -1.09D-04 4.26D-05 3.61D-05 8.6 4.23D-05 3.57D-05 - d= 0,ls=0.0,diis 5 -390.2122945638 -1.45D-05 9.87D-06 1.06D-06 3.6 + Alternative 1 + -atmefc- energy = 0.312851101850 + -elcefc- energy = -0.402849132749 + -efcefc- energy = 0.044999015449 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.044999015449 + -allefc- energy = -0.089998030899 -0.089998030899 + -ecos - energy = 0.357850117300 + Alternative 2 + -atmefc- energy = 0.312851101850 + -elcefc- energy = -0.402849132749 + -allefc- energy = -0.089998030899 + -solnrg- energy = -0.044999015449 + -ecos - energy = 0.357850117300 + d= 0,ls=0.0,diis 5 -390.2122945636 -1.45D-05 9.87D-06 1.06D-06 8.8 8.59D-06 8.70D-07 - d= 0,ls=0.0,diis 6 -390.2122950594 -4.96D-07 1.34D-06 1.48D-08 3.7 + Alternative 1 + -atmefc- energy = 0.312432463910 + -elcefc- energy = -0.402450412254 + -efcefc- energy = 0.045008974172 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.045008974172 + -allefc- energy = -0.090017948344 -0.090017948344 + -ecos - energy = 0.357441438082 + Alternative 2 + -atmefc- energy = 0.312432463910 + -elcefc- energy = -0.402450412254 + -allefc- energy = -0.090017948344 + -solnrg- energy = -0.045008974172 + -ecos - energy = 0.357441438082 + d= 0,ls=0.0,diis 6 -390.2122950592 -4.96D-07 1.34D-06 1.48D-08 9.1 1.57D-06 1.64D-08 - Total DFT energy = -390.212295059372 - One electron energy = -883.704417190973 - Coulomb energy = 364.323903983232 - Exchange-Corr. energy = -43.351941205975 - Nuclear repulsion energy = 172.162717916339 + Total DFT energy = -390.212295059170 + One electron energy = -883.704417191352 + Coulomb energy = 364.323903983589 + Exchange-Corr. energy = -43.351941205990 + Nuclear repulsion energy = 172.162717916501 - COSMO energy = 0.357441438005 + COSMO energy = 0.357441438082 Numeric. integr. density = 40.999997348428 - Total iterative time = 1.2s + Total iterative time = 3.2s COSMO solvation results ----------------------- - gas phase energy = -390.170431911253 - sol phase energy = -390.212295059372 - (electrostatic) solvation energy = 0.041863148119 ( 26.27 kcal/mol) - + gas phase energy = -390.170431911040 + sol phase energy = -390.212295059170 + (electrostatic) solvation energy = 0.041863148130 ( 26.27 kcal/mol) + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 11.0 11.0 a2 1.0 1.0 b1 3.0 2.0 b2 6.0 6.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-3.843506D+01 Symmetry=a1 - MO Center= -9.8D-24, 2.7D-21, -1.9D+00, r^2= 7.7D-03 + MO Center= -9.7D-24, 5.3D-21, -1.9D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997727 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909654D+01 Symmetry=b2 - MO Center= -2.0D-17, -2.7D-11, -1.9D-02, r^2= 1.3D+00 + MO Center= 1.5D-17, 2.4D-10, -1.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703708 2 O s 33 -0.703708 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909647D+01 Symmetry=a1 - MO Center= -1.2D-29, 2.7D-11, -1.9D-02, r^2= 1.3D+00 + MO Center= 3.4D-21, -2.4D-10, -1.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703672 2 O s 33 0.703672 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027838D+01 Symmetry=a1 - MO Center= 3.1D-20, -1.0D-17, 5.8D-01, r^2= 2.8D-02 + MO Center= -1.2D-21, -2.1D-17, 5.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995145 4 C s 48 0.036700 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.019571D+01 Symmetry=a1 - MO Center= 5.3D-21, -3.8D-19, 2.1D+00, r^2= 2.8D-02 + MO Center= 4.2D-21, 2.3D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.994985 5 C s 62 0.035534 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.175648D+00 Symmetry=a1 - MO Center= -8.8D-18, -6.8D-18, -1.9D+00, r^2= 2.1D-01 + MO Center= 7.9D-18, -9.1D-18, -1.9D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026520 1 Na s 1 -0.246100 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.110977D+00 Symmetry=a1 - MO Center= 3.3D-16, 1.2D-15, -1.8D+00, r^2= 4.3D-01 + MO Center= -8.3D-17, 1.6D-15, -1.8D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.968859 1 Na pz 24 0.059887 2 O s @@ -2867,21 +3042,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 0.055297 3 O s 48 0.045044 4 C s 19 -0.026980 2 O s 33 -0.026980 3 O s 47 -0.025080 4 C s - + Vector 8 Occ=1.000000D+00 E=-1.108392D+00 Symmetry=b1 - MO Center= -2.4D-16, -2.6D-17, -1.9D+00, r^2= 2.4D-01 + MO Center= 1.4D-16, 1.2D-17, -1.9D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.995860 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.107382D+00 Symmetry=b2 - MO Center= 7.4D-18, -6.9D-16, -1.9D+00, r^2= 2.5D-01 + MO Center= -9.9D-17, -7.2D-16, -1.9D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.993596 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.026447D+00 Symmetry=a1 - MO Center= -7.9D-17, 7.7D-15, 8.4D-02, r^2= 1.3D+00 + MO Center= 5.4D-17, 1.2D-14, 8.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.276705 2 O s 34 0.276705 3 O s @@ -2889,9 +3064,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 0.253455 4 C s 5 -0.226362 1 Na pz 47 -0.131975 4 C s 19 -0.128050 2 O s 33 -0.128050 3 O s 22 0.097701 2 O py - + Vector 11 Occ=1.000000D+00 E=-9.369419D-01 Symmetry=b2 - MO Center= 2.1D-31, -8.5D-15, 1.3D-01, r^2= 1.4D+00 + MO Center= 1.2D-31, -1.3D-14, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.338111 2 O s 38 -0.338111 3 O s @@ -2899,9 +3074,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 -0.255338 4 C py 19 -0.151828 2 O s 33 0.151828 3 O s 22 0.076711 2 O py 36 0.076711 3 O py 4 0.062811 1 Na py - + Vector 12 Occ=1.000000D+00 E=-7.172222D-01 Symmetry=a1 - MO Center= -2.0D-16, 7.3D-17, 1.7D+00, r^2= 1.3D+00 + MO Center= 1.7D-16, 1.1D-15, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.376667 5 C s 66 0.373422 5 C s @@ -2909,9 +3084,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 0.122598 4 C s 75 0.120115 6 H s 77 0.120115 7 H s 24 -0.115014 2 O s 38 -0.115014 3 O s 20 -0.096089 2 O s - + Vector 13 Occ=1.000000D+00 E=-5.130137D-01 Symmetry=a1 - MO Center= -8.1D-17, -2.7D-15, 1.2D+00, r^2= 2.7D+00 + MO Center= -1.3D-18, -1.8D-17, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.308188 5 C pz 48 -0.270914 4 C s @@ -2919,9 +3094,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 0.222964 3 O s 20 0.144379 2 O s 34 0.144379 3 O s 22 -0.137236 2 O py 36 0.137236 3 O py 66 0.137043 5 C s - + Vector 14 Occ=1.000000D+00 E=-4.473919D-01 Symmetry=b2 - MO Center= -9.6D-17, 2.5D-14, 1.4D+00, r^2= 2.7D+00 + MO Center= -6.2D-16, 8.5D-15, 1.4D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.374155 5 C py 50 0.217447 4 C py @@ -2929,9 +3104,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 68 0.170688 5 C py 23 -0.167753 2 O pz 37 0.167753 3 O pz 24 0.163341 2 O s 38 -0.163341 3 O s 22 -0.122813 2 O py - + Vector 15 Occ=1.000000D+00 E=-4.378969D-01 Symmetry=a1 - MO Center= 4.7D-16, -2.0D-14, 5.3D-01, r^2= 2.4D+00 + MO Center= 5.9D-16, -5.8D-15, 5.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.343682 4 C pz 22 -0.301486 2 O py @@ -2939,18 +3114,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.202684 2 O s 38 0.202684 3 O s 26 -0.175530 2 O py 40 0.175530 3 O py 69 -0.126951 5 C pz 20 0.112336 2 O s - + Vector 16 Occ=1.000000D+00 E=-4.090600D-01 Symmetry=b1 - MO Center= -5.4D-16, 2.3D-15, 4.0D-01, r^2= 1.7D+00 + MO Center= -7.9D-16, -2.6D-17, 4.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.365908 4 C px 21 0.303847 2 O px 35 0.303847 3 O px 25 0.187323 2 O px 39 0.187323 3 O px 53 0.186216 4 C px 63 0.170771 5 C px 67 0.103372 5 C px - + Vector 17 Occ=1.000000D+00 E=-3.906787D-01 Symmetry=b2 - MO Center= -8.3D-31, 1.0D-15, 8.1D-01, r^2= 3.1D+00 + MO Center= 1.4D-30, -3.3D-15, 8.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.296273 4 C py 64 -0.273169 5 C py @@ -2958,9 +3133,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.192432 2 O pz 37 0.192432 3 O pz 75 0.156967 6 H s 77 -0.156967 7 H s 26 -0.151176 2 O py 40 -0.151176 3 O py - + Vector 18 Occ=1.000000D+00 E=-2.675185D-01 Symmetry=a1 - MO Center= -4.9D-17, 6.6D-15, 2.1D-01, r^2= 2.3D+00 + MO Center= -5.1D-17, 2.0D-14, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.404807 2 O pz 37 0.404807 3 O pz @@ -2968,17 +3143,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 65 0.241112 5 C pz 66 -0.236623 5 C s 6 -0.185085 1 Na s 51 -0.131178 4 C pz 69 0.114794 5 C pz 76 0.099834 6 H s - + Vector 19 Occ=1.000000D+00 E=-2.660275D-01 Symmetry=a2 - MO Center= 1.9D-15, -2.1D-15, -9.0D-03, r^2= 1.8D+00 + MO Center= 8.2D-16, 7.7D-15, -9.0D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.456531 2 O px 35 -0.456531 3 O px 25 0.356040 2 O px 39 -0.356040 3 O px 56 -0.040938 4 C d -2 - + Vector 20 Occ=1.000000D+00 E=-2.463592D-01 Symmetry=b2 - MO Center= -1.9D-15, -1.1D-14, 7.8D-02, r^2= 2.1D+00 + MO Center= -2.8D-16, -2.2D-14, 7.8D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.335695 2 O pz 37 0.335695 3 O pz @@ -2986,9 +3161,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 0.260546 2 O py 40 0.260546 3 O py 27 -0.227396 2 O pz 41 0.227396 3 O pz 54 0.150055 4 C py 64 -0.075660 5 C py - + Vector 21 Occ=1.000000D+00 E=-2.329864D-01 Symmetry=b1 - MO Center= -6.4D-17, -1.3D-15, 1.6D+00, r^2= 1.9D+00 + MO Center= -1.8D-16, -8.7D-15, 1.6D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.550489 5 C px 67 0.468558 5 C px @@ -2996,9 +3171,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 -0.154532 2 O px 39 -0.154532 3 O px 7 -0.048385 1 Na px 49 0.033599 4 C px 59 -0.031879 4 C d 1 - + Vector 22 Occ=0.000000D+00 E=-3.218809D-03 Symmetry=a1 - MO Center= -1.4D-14, 7.5D-15, -2.2D+00, r^2= 9.2D+00 + MO Center= -5.5D-17, -6.8D-17, -2.2D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.164914 1 Na s 66 -0.204430 5 C s @@ -3006,17 +3181,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.134006 3 O s 6 -0.117476 1 Na s 9 -0.111476 1 Na pz 23 0.064669 2 O pz 37 0.064669 3 O pz 20 -0.061146 2 O s - + Vector 23 Occ=0.000000D+00 E= 2.853770D-02 Symmetry=b1 - MO Center= -8.1D-16, 7.1D-17, -1.9D+00, r^2= 1.4D+01 + MO Center= 7.8D-15, 5.6D-16, -1.9D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.022552 1 Na px 49 -0.159869 4 C px 53 -0.160051 4 C px 3 -0.058070 1 Na px 67 0.054185 5 C px 7 -0.030977 1 Na px - + Vector 24 Occ=0.000000D+00 E= 2.937830D-02 Symmetry=b2 - MO Center= -2.5D-16, -5.0D-16, -2.0D+00, r^2= 1.5D+01 + MO Center= 1.1D-16, -3.0D-15, -2.0D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.094814 1 Na py 24 0.113009 2 O s @@ -3024,9 +3199,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 0.053312 4 C py 26 -0.052993 2 O py 40 -0.052993 3 O py 22 -0.050189 2 O py 36 -0.050189 3 O py 20 0.049320 2 O s - + Vector 25 Occ=0.000000D+00 E= 3.448833D-02 Symmetry=a1 - MO Center= 1.1D-14, -8.8D-15, -1.5D+00, r^2= 1.6D+01 + MO Center= -6.6D-15, 9.9D-16, -1.5D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.227563 1 Na pz 10 0.469035 1 Na s @@ -3034,9 +3209,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 66 -0.245626 5 C s 24 -0.171435 2 O s 38 -0.171435 3 O s 55 -0.143385 4 C pz 69 -0.101166 5 C pz 76 0.089926 6 H s - + Vector 26 Occ=0.000000D+00 E= 8.030949D-02 Symmetry=b1 - MO Center= 1.0D-14, 6.8D-16, 5.1D-01, r^2= 2.7D+00 + MO Center= -1.0D-15, 8.5D-16, 5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.635472 4 C px 49 0.574000 4 C px @@ -3044,9 +3219,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.339125 3 O px 21 -0.298136 2 O px 35 -0.298136 3 O px 11 0.263551 1 Na px 63 -0.231889 5 C px 7 -0.159152 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.347879D-01 Symmetry=a1 - MO Center= 5.4D-15, 1.2D-14, -3.0D+00, r^2= 9.2D+00 + MO Center= -1.2D-16, 5.9D-15, -3.0D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.937568 1 Na s 10 -1.672735 1 Na s @@ -3054,9 +3229,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 66 0.148790 5 C s 52 0.089506 4 C s 5 0.088108 1 Na pz 76 -0.081445 6 H s 78 -0.081445 7 H s 55 -0.078330 4 C pz - + Vector 28 Occ=0.000000D+00 E= 1.505892D-01 Symmetry=a1 - MO Center= -8.4D-16, 5.4D-16, 2.3D+00, r^2= 4.7D+00 + MO Center= -6.0D-17, 3.5D-14, 2.3D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.789172 5 C s 76 -1.409074 6 H s @@ -3064,9 +3239,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 10 0.361579 1 Na s 13 0.256570 1 Na pz 65 0.247446 5 C pz 6 -0.177675 1 Na s 62 0.174327 5 C s 61 -0.119759 5 C s - + Vector 29 Occ=0.000000D+00 E= 1.679606D-01 Symmetry=b2 - MO Center= 3.2D-16, 3.7D-15, 1.1D+00, r^2= 8.8D+00 + MO Center= -1.3D-18, -3.1D-14, 1.1D+00, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.315602 6 H s 78 -1.315602 7 H s @@ -3074,9 +3249,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.446252 1 Na py 64 0.342462 5 C py 54 -0.180499 4 C py 4 -0.126325 1 Na py 50 0.109634 4 C py 24 0.068804 2 O s - + Vector 30 Occ=0.000000D+00 E= 1.784656D-01 Symmetry=b1 - MO Center= -4.3D-15, 6.8D-16, -1.9D+00, r^2= 7.7D+00 + MO Center= -3.6D-16, 2.4D-17, -1.9D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.386802 1 Na px 11 -0.857069 1 Na px @@ -3084,9 +3259,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.103668 3 O px 21 -0.096270 2 O px 35 -0.096270 3 O px 53 0.048762 4 C px 63 0.043176 5 C px - + Vector 31 Occ=0.000000D+00 E= 2.028805D-01 Symmetry=b2 - MO Center= -9.2D-16, -8.6D-15, -6.2D-01, r^2= 1.1D+01 + MO Center= -1.2D-15, -5.9D-15, -6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.215852 1 Na py 76 -0.980706 6 H s @@ -3094,9 +3269,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.717441 1 Na py 64 -0.261597 5 C py 24 0.179377 2 O s 38 -0.179377 3 O s 4 -0.178314 1 Na py 54 0.145568 4 C py - + Vector 32 Occ=0.000000D+00 E= 2.341594D-01 Symmetry=a1 - MO Center= 3.2D-16, -2.5D-15, -6.4D-01, r^2= 8.2D+00 + MO Center= -4.1D-17, -1.8D-15, -6.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.507397 1 Na pz 52 1.439757 4 C s @@ -3104,9 +3279,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 1.032632 1 Na s 55 1.025452 4 C pz 13 -0.720308 1 Na pz 10 -0.576864 1 Na s 24 -0.391614 2 O s 38 -0.391614 3 O s - + Vector 33 Occ=0.000000D+00 E= 2.824724D-01 Symmetry=a1 - MO Center= -2.9D-15, -8.0D-16, 7.6D-01, r^2= 5.8D+00 + MO Center= -1.6D-17, -1.5D-15, 7.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.790086 4 C s 69 1.864738 5 C pz @@ -3114,9 +3289,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.794819 1 Na pz 6 -0.541312 1 Na s 76 -0.373767 6 H s 78 -0.373767 7 H s 13 0.361724 1 Na pz 27 -0.362177 2 O pz - + Vector 34 Occ=0.000000D+00 E= 3.717976D-01 Symmetry=a1 - MO Center= -3.9D-15, -9.3D-14, -4.7D-02, r^2= 3.5D+00 + MO Center= -5.0D-17, -4.9D-14, -4.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.907290 4 C pz 52 -1.477698 4 C s @@ -3124,9 +3299,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 66 -0.999309 5 C s 69 0.971075 5 C pz 26 0.768367 2 O py 40 -0.768367 3 O py 51 0.434793 4 C pz 9 0.359702 1 Na pz - + Vector 35 Occ=0.000000D+00 E= 3.855252D-01 Symmetry=b2 - MO Center= -6.9D-17, 1.1D-13, 6.7D-01, r^2= 4.5D+00 + MO Center= 1.1D-16, 6.3D-14, 6.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.624457 4 C py 24 1.581733 2 O s @@ -3134,17 +3309,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 76 -0.780766 6 H s 78 0.780766 7 H s 26 0.503329 2 O py 40 0.503329 3 O py 27 0.469634 2 O pz 41 -0.469634 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.157370D-01 Symmetry=a2 - MO Center= 6.3D-16, 8.0D-16, -1.9D+00, r^2= 2.8D+00 + MO Center= 9.0D-16, 1.4D-15, -1.9D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.000658 1 Na d -2 21 0.103489 2 O px 35 -0.103489 3 O px 25 0.035730 2 O px 39 -0.035730 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.226590D-01 Symmetry=b1 - MO Center= -2.5D-15, 4.2D-15, -1.7D+00, r^2= 3.1D+00 + MO Center= 6.2D-16, 4.1D-15, -1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.973600 1 Na d 1 53 -0.236224 4 C px @@ -3152,9 +3327,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 0.139349 3 O px 25 0.118499 2 O px 39 0.118499 3 O px 67 0.065258 5 C px 63 -0.036447 5 C px 31 -0.028519 2 O d 1 - + Vector 38 Occ=0.000000D+00 E= 4.234535D-01 Symmetry=a1 - MO Center= -1.3D-17, -1.4D-14, -1.5D+00, r^2= 4.1D+00 + MO Center= -1.3D-16, -1.2D-14, -1.5D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.931132 1 Na d 2 55 0.751038 4 C pz @@ -3162,9 +3337,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.331928 2 O s 38 0.331928 3 O s 16 0.266148 1 Na d 0 51 0.239527 4 C pz 26 0.228693 2 O py 40 -0.228693 3 O py - + Vector 39 Occ=0.000000D+00 E= 5.382370D-01 Symmetry=b1 - MO Center= -3.1D-15, -4.1D-18, 1.9D+00, r^2= 2.5D+00 + MO Center= 5.8D-17, 2.8D-17, 1.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -1.018373 5 C px 63 0.982751 5 C px @@ -3172,9 +3347,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 0.154276 1 Na px 17 -0.094167 1 Na d 1 7 -0.058535 1 Na px 21 0.047139 2 O px 35 0.047139 3 O px 73 0.027693 5 C d 1 - + Vector 40 Occ=0.000000D+00 E= 5.557039D-01 Symmetry=b2 - MO Center= 2.5D-16, -5.6D-14, -1.5D+00, r^2= 4.1D+00 + MO Center= 1.4D-16, -5.2D-14, -1.5D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.252043 1 Na d -1 54 -0.928637 4 C py @@ -3182,9 +3357,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.452140 3 O pz 23 -0.241661 2 O pz 37 0.241661 3 O pz 76 0.205180 6 H s 78 -0.205180 7 H s 68 0.155897 5 C py - + Vector 41 Occ=0.000000D+00 E= 5.751259D-01 Symmetry=a1 - MO Center= -1.0D-15, 5.5D-14, 7.5D-01, r^2= 6.2D+00 + MO Center= -7.4D-17, 5.3D-14, 7.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.520874 5 C pz 55 0.997106 4 C pz @@ -3192,9 +3367,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 0.841534 1 Na d 0 52 0.780221 4 C s 65 -0.662230 5 C pz 66 -0.488497 5 C s 48 -0.351891 4 C s 18 -0.321597 1 Na d 2 - + Vector 42 Occ=0.000000D+00 E= 5.902276D-01 Symmetry=a1 - MO Center= 4.8D-15, 1.5D-14, -3.5D-02, r^2= 4.7D+00 + MO Center= -2.5D-16, 1.3D-14, -3.5D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.874555 1 Na d 0 9 0.766424 1 Na pz @@ -3202,9 +3377,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.608848 1 Na s 51 0.585299 4 C pz 65 0.546218 5 C pz 48 -0.296115 4 C s 27 0.289229 2 O pz 41 0.289229 3 O pz - + Vector 43 Occ=0.000000D+00 E= 6.407026D-01 Symmetry=b2 - MO Center= -2.8D-17, -9.2D-15, 6.1D-01, r^2= 1.7D+00 + MO Center= -2.3D-16, 1.4D-14, 6.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.238444 4 C py 50 -1.046980 4 C py @@ -3212,9 +3387,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 -0.248831 2 O py 36 -0.248831 3 O py 68 0.235209 5 C py 76 0.207918 6 H s 78 -0.207918 7 H s 57 -0.129806 4 C d -1 - + Vector 44 Occ=0.000000D+00 E= 6.677145D-01 Symmetry=b1 - MO Center= 1.5D-14, -5.4D-16, 7.7D-01, r^2= 3.3D+00 + MO Center= -3.4D-16, -7.8D-16, 7.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.677624 4 C px 49 -0.917847 4 C px @@ -3222,9 +3397,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 63 0.374990 5 C px 7 -0.205324 1 Na px 25 -0.201233 2 O px 39 -0.201233 3 O px 28 -0.051963 2 O d -2 42 0.051963 3 O d -2 - + Vector 45 Occ=0.000000D+00 E= 6.884226D-01 Symmetry=a1 - MO Center= -1.1D-14, -9.9D-15, 1.3D+00, r^2= 3.3D+00 + MO Center= 1.1D-16, -2.4D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.300716 4 C s 66 1.057732 5 C s @@ -3232,9 +3407,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 75 -0.433600 6 H s 77 -0.433600 7 H s 16 -0.328520 1 Na d 0 65 0.313977 5 C pz 10 -0.252031 1 Na s 13 -0.234580 1 Na pz - + Vector 46 Occ=0.000000D+00 E= 8.323806D-01 Symmetry=b2 - MO Center= -7.0D-16, 3.8D-14, 2.1D+00, r^2= 2.9D+00 + MO Center= -4.2D-18, 5.1D-15, 2.1D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.599360 5 C py 54 -2.505283 4 C py @@ -3242,9 +3417,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 64 -1.161160 5 C py 24 -1.086903 2 O s 38 1.086903 3 O s 27 -0.397441 2 O pz 41 0.397441 3 O pz 26 -0.309101 2 O py - + Vector 47 Occ=0.000000D+00 E= 9.117838D-01 Symmetry=a1 - MO Center= 1.4D-16, 3.3D-14, 1.1D+00, r^2= 4.7D+00 + MO Center= 1.8D-16, 5.5D-14, 1.1D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.077580 4 C s 55 -1.685838 4 C pz @@ -3252,9 +3427,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 -1.124949 4 C s 6 -1.116623 1 Na s 76 -0.949493 6 H s 78 -0.949493 7 H s 24 -0.796202 2 O s 38 -0.796202 3 O s - + Vector 48 Occ=0.000000D+00 E= 9.221637D-01 Symmetry=a1 - MO Center= -3.9D-17, -3.6D-13, 5.2D-01, r^2= 5.3D+00 + MO Center= 1.9D-17, -2.7D-13, 5.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 3.882378 4 C pz 69 1.623068 5 C pz @@ -3262,9 +3437,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 66 -1.402183 5 C s 16 0.873338 1 Na d 0 76 -0.724239 6 H s 78 -0.724239 7 H s 51 -0.715317 4 C pz 62 -0.531944 5 C s - + Vector 49 Occ=0.000000D+00 E= 9.483072D-01 Symmetry=b2 - MO Center= 7.8D-16, 1.1D-12, 6.3D-01, r^2= 5.0D+00 + MO Center= 2.3D-15, 6.3D-13, 6.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.857044 4 C py 26 0.945590 2 O py @@ -3272,9 +3447,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.809455 2 O s 38 -0.809455 3 O s 75 -0.519411 6 H s 77 0.519411 7 H s 27 0.508970 2 O pz 41 -0.508970 3 O pz - + Vector 50 Occ=0.000000D+00 E= 9.610945D-01 Symmetry=a1 - MO Center= -4.4D-15, -7.8D-13, 4.3D-01, r^2= 4.3D+00 + MO Center= 3.5D-17, -3.6D-13, 4.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.727296 4 C s 66 -1.943942 5 C s @@ -3282,9 +3457,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 40 1.195026 3 O py 62 1.090834 5 C s 24 -0.996066 2 O s 38 -0.996066 3 O s 9 -0.702369 1 Na pz 76 0.558942 6 H s - + Vector 51 Occ=0.000000D+00 E= 9.862512D-01 Symmetry=a2 - MO Center= 2.4D-17, -1.4D-14, -2.4D-02, r^2= 2.7D+00 + MO Center= -2.1D-15, -1.1D-15, -2.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.810768 2 O px 39 -0.810768 3 O px @@ -3292,9 +3467,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 0.240252 1 Na d -2 70 -0.052536 5 C d -2 28 -0.031233 2 O d -2 42 -0.031233 3 O d -2 31 -0.026541 2 O d 1 45 0.026541 3 O d 1 - + Vector 52 Occ=0.000000D+00 E= 1.081018D+00 Symmetry=a1 - MO Center= -1.5D-15, 8.4D-13, 1.1D+00, r^2= 4.1D+00 + MO Center= -7.4D-18, -4.5D-14, 1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 6.152237 5 C s 55 -4.679222 4 C pz @@ -3302,9 +3477,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 62 -1.456350 5 C s 48 1.000954 4 C s 9 -0.956218 1 Na pz 6 -0.947987 1 Na s 26 -0.830216 2 O py 40 0.830216 3 O py - + Vector 53 Occ=0.000000D+00 E= 1.082527D+00 Symmetry=b2 - MO Center= -1.7D-16, -8.5D-13, 9.3D-01, r^2= 3.7D+00 + MO Center= 2.9D-18, 2.9D-15, 9.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.447985 4 C py 68 -1.783598 5 C py @@ -3312,9 +3487,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 75 -0.628866 6 H s 77 0.628866 7 H s 26 -0.441808 2 O py 40 -0.441808 3 O py 22 0.396688 2 O py 36 0.396688 3 O py - + Vector 54 Occ=0.000000D+00 E= 1.112424D+00 Symmetry=b1 - MO Center= 2.1D-15, 1.6D-14, -3.8D-02, r^2= 3.1D+00 + MO Center= -6.5D-17, 1.4D-15, -3.8D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.070118 2 O px 39 1.070118 3 O px @@ -3322,9 +3497,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -0.661907 3 O px 17 0.273925 1 Na d 1 7 -0.228636 1 Na px 67 0.130122 5 C px 49 0.100045 4 C px 28 -0.067494 2 O d -2 - + Vector 55 Occ=0.000000D+00 E= 1.175987D+00 Symmetry=a1 - MO Center= 1.9D-16, -3.4D-14, 1.1D-01, r^2= 3.5D+00 + MO Center= 1.7D-17, -5.0D-15, 1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.344287 4 C s 27 -1.301315 2 O pz @@ -3332,9 +3507,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.742915 1 Na s 9 -0.621945 1 Na pz 23 0.592405 2 O pz 37 0.592405 3 O pz 24 -0.550861 2 O s 38 -0.550861 3 O s - + Vector 56 Occ=0.000000D+00 E= 1.330998D+00 Symmetry=b2 - MO Center= -1.3D-17, 3.3D-14, -1.4D-01, r^2= 3.9D+00 + MO Center= -1.7D-17, 1.4D-15, -1.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.510024 2 O pz 41 -1.510024 3 O pz @@ -3342,9 +3517,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 -0.737867 1 Na d -1 23 -0.654218 2 O pz 37 0.654218 3 O pz 68 0.504164 5 C py 24 0.463980 2 O s 38 -0.463980 3 O s - + Vector 57 Occ=0.000000D+00 E= 1.378161D+00 Symmetry=b1 - MO Center= 5.8D-17, 7.5D-14, 9.7D-01, r^2= 1.6D+00 + MO Center= 3.2D-17, 7.6D-14, 9.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.606543 4 C d 1 73 -0.541428 5 C d 1 @@ -3352,9 +3527,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 -0.221130 3 O d -2 17 0.153123 1 Na d 1 63 0.120316 5 C px 49 -0.106942 4 C px 25 -0.094196 2 O px 39 -0.094196 3 O px - + Vector 58 Occ=0.000000D+00 E= 1.440587D+00 Symmetry=a2 - MO Center= 1.8D-16, -1.7D-14, 4.0D-01, r^2= 1.6D+00 + MO Center= 9.3D-17, -1.7D-14, 4.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.595224 4 C d -2 28 -0.289800 2 O d -2 @@ -3362,9 +3537,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 0.252156 2 O d 1 45 -0.252156 3 O d 1 25 0.150363 2 O px 39 -0.150363 3 O px 14 0.099128 1 Na d -2 21 0.043813 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.650867D+00 Symmetry=a2 - MO Center= -7.8D-17, 6.5D-15, 1.9D+00, r^2= 1.0D+00 + MO Center= 4.2D-17, 5.9D-15, 1.9D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.954044 5 C d -2 28 0.141561 2 O d -2 @@ -3372,9 +3547,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.100900 2 O d 1 45 0.100900 3 O d 1 21 -0.057880 2 O px 35 0.057880 3 O px 25 0.039197 2 O px 39 -0.039197 3 O px - + Vector 60 Occ=0.000000D+00 E= 1.712540D+00 Symmetry=a1 - MO Center= 1.1D-16, -2.7D-14, -1.1D-01, r^2= 3.1D+00 + MO Center= 1.1D-16, -3.5D-14, -1.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.396204 2 O s 38 2.396204 3 O s @@ -3382,9 +3557,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 -1.102237 3 O s 9 -0.974386 1 Na pz 6 -0.959302 1 Na s 26 0.842316 2 O py 40 -0.842316 3 O py 66 -0.752859 5 C s - + Vector 61 Occ=0.000000D+00 E= 1.768007D+00 Symmetry=a1 - MO Center= -4.5D-17, 7.5D-14, 6.2D-01, r^2= 2.0D+00 + MO Center= -3.7D-17, 8.5D-14, 6.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.638460 4 C s 66 -1.146356 5 C s @@ -3392,9 +3567,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 0.779390 4 C pz 48 -0.610158 4 C s 20 0.506705 2 O s 34 0.506705 3 O s 27 -0.424217 2 O pz 41 -0.424217 3 O pz - + Vector 62 Occ=0.000000D+00 E= 1.829778D+00 Symmetry=b2 - MO Center= 1.9D-17, 2.5D-13, 1.3D-01, r^2= 2.0D+00 + MO Center= 5.9D-17, 2.4D-13, 1.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.603361 5 C py 30 0.562028 2 O d 0 @@ -3402,9 +3577,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 0.283065 1 Na d -1 22 0.280182 2 O py 36 0.280182 3 O py 8 0.270212 1 Na py 50 0.215153 4 C py 75 0.212977 6 H s - + Vector 63 Occ=0.000000D+00 E= 1.857939D+00 Symmetry=a2 - MO Center= 8.1D-16, 4.9D-12, -6.3D-02, r^2= 1.9D+00 + MO Center= 8.3D-16, 5.0D-12, -6.3D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.550960 2 O d 1 45 -0.550960 3 O d 1 @@ -3412,9 +3587,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 0.136754 1 Na d -2 25 0.092078 2 O px 39 -0.092078 3 O px 21 -0.056948 2 O px 35 0.056948 3 O px - + Vector 64 Occ=0.000000D+00 E= 1.866222D+00 Symmetry=b1 - MO Center= -1.1D-18, -4.9D-12, 2.7D-01, r^2= 2.4D+00 + MO Center= -1.5D-17, -5.0D-12, 2.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.595243 2 O d 1 45 0.595243 3 O d 1 @@ -3422,9 +3597,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 -0.242071 3 O d -2 17 0.221531 1 Na d 1 59 0.158123 4 C d 1 7 -0.149649 1 Na px 67 0.134328 5 C px 25 0.127521 2 O px - + Vector 65 Occ=0.000000D+00 E= 1.895651D+00 Symmetry=b2 - MO Center= -8.3D-16, 9.0D-14, 3.5D-02, r^2= 2.5D+00 + MO Center= -8.5D-16, 3.6D-14, 3.5D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.236535 4 C py 24 3.157000 2 O s @@ -3432,9 +3607,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -1.131469 2 O s 34 1.131469 3 O s 26 0.729079 2 O py 40 0.729079 3 O py 76 -0.505503 6 H s 78 0.505503 7 H s - + Vector 66 Occ=0.000000D+00 E= 1.932814D+00 Symmetry=a1 - MO Center= 1.1D-16, -1.4D-13, 3.8D-01, r^2= 2.3D+00 + MO Center= 9.8D-17, -1.2D-13, 3.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.348370 4 C pz 52 -2.020793 4 C s @@ -3442,9 +3617,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 66 -0.904713 5 C s 9 0.747792 1 Na pz 6 0.732169 1 Na s 26 0.585304 2 O py 40 -0.585304 3 O py 30 -0.497000 2 O d 0 - + Vector 67 Occ=0.000000D+00 E= 1.989183D+00 Symmetry=b2 - MO Center= 2.4D-18, -4.8D-14, 3.4D-01, r^2= 2.3D+00 + MO Center= 1.8D-17, -1.4D-14, 3.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.462491 4 C py 24 1.569975 2 O s @@ -3452,9 +3627,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 27 0.641295 2 O pz 41 -0.641295 3 O pz 32 0.461923 2 O d 2 46 -0.461923 3 O d 2 71 0.424322 5 C d -1 57 -0.418769 4 C d -1 - + Vector 68 Occ=0.000000D+00 E= 2.038612D+00 Symmetry=a1 - MO Center= 6.1D-17, -1.5D-13, 1.3D+00, r^2= 2.3D+00 + MO Center= 8.2D-17, -1.5D-13, 1.3D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.719906 5 C s 55 -1.137584 4 C pz @@ -3462,9 +3637,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.620396 3 O s 69 -0.509356 5 C pz 62 -0.443296 5 C s 75 -0.439024 6 H s 77 -0.439024 7 H s 60 -0.330931 4 C d 2 - + Vector 69 Occ=0.000000D+00 E= 2.069955D+00 Symmetry=b1 - MO Center= 1.5D-17, -2.8D-14, 7.8D-01, r^2= 2.3D+00 + MO Center= 3.1D-17, -2.6D-14, 7.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.671275 5 C d 1 53 -0.596314 4 C px @@ -3472,9 +3647,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 0.393775 2 O d -2 42 -0.393775 3 O d -2 25 0.311589 2 O px 39 0.311589 3 O px 67 0.273289 5 C px 49 -0.237541 4 C px - + Vector 70 Occ=0.000000D+00 E= 2.110098D+00 Symmetry=b2 - MO Center= -2.4D-17, 2.3D-14, 1.4D+00, r^2= 2.4D+00 + MO Center= -4.8D-17, 2.1D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.120537 4 C py 24 1.591779 2 O s @@ -3482,9 +3657,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 71 -0.762657 5 C d -1 75 -0.645397 6 H s 77 0.645397 7 H s 20 -0.511308 2 O s 34 0.511308 3 O s 27 0.465235 2 O pz - + Vector 71 Occ=0.000000D+00 E= 2.193685D+00 Symmetry=a1 - MO Center= 6.2D-17, -5.1D-14, 1.2D+00, r^2= 2.0D+00 + MO Center= 6.3D-17, -4.3D-14, 1.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.379115 4 C pz 66 -0.768878 5 C s @@ -3492,9 +3667,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 74 -0.585448 5 C d 2 24 0.574083 2 O s 38 0.574083 3 O s 60 0.506586 4 C d 2 48 0.380136 4 C s 52 -0.380416 4 C s - + Vector 72 Occ=0.000000D+00 E= 2.453857D+00 Symmetry=a1 - MO Center= 3.0D-16, -4.2D-15, 1.1D+00, r^2= 1.8D+00 + MO Center= 3.0D-16, -5.3D-15, 1.1D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 2.989885 5 C s 52 -2.569729 4 C s @@ -3502,9 +3677,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 72 0.849980 5 C d 0 60 0.633549 4 C d 2 58 -0.528568 4 C d 0 48 0.469283 4 C s 51 -0.402005 4 C pz 65 -0.352406 5 C pz - + Vector 73 Occ=0.000000D+00 E= 2.492316D+00 Symmetry=b1 - MO Center= -1.9D-16, -3.5D-14, 4.7D-01, r^2= 1.7D+00 + MO Center= -1.8D-16, -3.4D-14, 4.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.889439 4 C d 1 28 -0.596223 2 O d -2 @@ -3512,18 +3687,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 -0.296509 2 O px 39 -0.296509 3 O px 53 0.219297 4 C px 49 0.193270 4 C px 17 -0.075441 1 Na d 1 7 0.068540 1 Na px - + Vector 74 Occ=0.000000D+00 E= 2.663551D+00 Symmetry=a2 - MO Center= -3.8D-17, -3.1D-15, 3.1D-01, r^2= 1.6D+00 + MO Center= 4.7D-17, -4.2D-15, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.037803 4 C d -2 28 0.548551 2 O d -2 42 0.548551 3 O d -2 31 -0.421154 2 O d 1 45 0.421154 3 O d 1 25 0.252937 2 O px 39 -0.252937 3 O px 70 -0.107579 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.808363D+00 Symmetry=b2 - MO Center= 1.1D-16, 1.2D-13, 5.3D-01, r^2= 2.1D+00 + MO Center= -1.7D-17, 8.4D-14, 5.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.285925 2 O s 38 -2.285925 3 O s @@ -3531,9 +3706,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.925551 3 O pz 50 0.856653 4 C py 20 -0.833802 2 O s 34 0.833802 3 O s 26 0.818058 2 O py 40 0.818058 3 O py - + Vector 76 Occ=0.000000D+00 E= 2.942848D+00 Symmetry=a1 - MO Center= -5.3D-18, -4.6D-13, 1.6D-01, r^2= 2.2D+00 + MO Center= -1.4D-18, -3.3D-13, 1.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -2.677628 4 C s 24 2.498104 2 O s @@ -3541,9 +3716,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 1.455915 2 O py 40 -1.455915 3 O py 48 -1.343411 4 C s 32 -0.720356 2 O d 2 46 -0.720356 3 O d 2 20 -0.709267 2 O s - + Vector 77 Occ=0.000000D+00 E= 3.000013D+00 Symmetry=b2 - MO Center= 8.4D-17, 2.8D-13, 4.6D-01, r^2= 2.1D+00 + MO Center= 5.5D-17, 1.6D-13, 4.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.886487 2 O s 38 -1.886487 3 O s @@ -3551,9 +3726,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 1.134453 4 C py 26 0.922767 2 O py 40 0.922767 3 O py 32 -0.616447 2 O d 2 46 0.616447 3 O d 2 68 -0.584086 5 C py - + Vector 78 Occ=0.000000D+00 E= 3.107334D+00 Symmetry=a1 - MO Center= -3.0D-17, 3.9D-14, 3.5D-01, r^2= 1.8D+00 + MO Center= -3.0D-17, 5.8D-14, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.206235 4 C s 58 -0.982862 4 C d 0 @@ -3561,70 +3736,70 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.839139 3 O s 29 -0.751010 2 O d -1 43 0.751010 3 O d -1 27 -0.629734 2 O pz 41 -0.629734 3 O pz 48 0.624072 4 C s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-3.843506D+01 Symmetry=a1 - MO Center= -9.7D-24, 2.5D-21, -1.9D+00, r^2= 7.7D-03 + MO Center= -9.7D-24, -6.1D-21, -1.9D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997727 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909444D+01 Symmetry=b2 - MO Center= 8.6D-18, 6.5D-11, -1.9D-02, r^2= 1.3D+00 + MO Center= 2.0D-17, -5.2D-11, -1.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703722 2 O s 33 -0.703722 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909437D+01 Symmetry=a1 - MO Center= 4.3D-29, -6.5D-11, -1.9D-02, r^2= 1.3D+00 + MO Center= -1.5D-29, 5.2D-11, -1.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703687 2 O s 33 0.703687 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027947D+01 Symmetry=a1 - MO Center= 1.7D-20, -2.3D-17, 5.8D-01, r^2= 2.8D-02 + MO Center= 7.2D-20, -2.1D-17, 5.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995131 4 C s 48 0.036810 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.018296D+01 Symmetry=a1 - MO Center= 5.4D-21, -6.1D-18, 2.1D+00, r^2= 2.8D-02 + MO Center= 4.8D-21, -1.3D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.995206 5 C s 62 0.033897 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.175644D+00 Symmetry=a1 - MO Center= 3.1D-17, -2.6D-18, -1.9D+00, r^2= 2.1D-01 + MO Center= -8.6D-18, -1.4D-18, -1.9D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026521 1 Na s 1 -0.246099 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.110833D+00 Symmetry=a1 - MO Center= -9.0D-16, 1.2D-15, -1.8D+00, r^2= 4.2D-01 + MO Center= 1.5D-16, -3.0D-16, -1.8D+00, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.970686 1 Na pz 24 0.057412 2 O s 38 0.057412 3 O s 20 0.052638 2 O s 34 0.052638 3 O s 48 0.043516 4 C s 19 -0.025818 2 O s 33 -0.025818 3 O s - + Vector 8 Occ=1.000000D+00 E=-1.108349D+00 Symmetry=b1 - MO Center= 6.0D-16, -6.2D-18, -1.9D+00, r^2= 2.4D-01 + MO Center= -1.5D-16, 2.9D-17, -1.9D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.995858 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.107377D+00 Symmetry=b2 - MO Center= -7.1D-17, -3.9D-16, -1.9D+00, r^2= 2.5D-01 + MO Center= 7.4D-18, 1.4D-16, -1.9D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.993686 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.022941D+00 Symmetry=a1 - MO Center= 7.5D-17, 5.0D-15, 8.7D-02, r^2= 1.3D+00 + MO Center= 2.9D-18, 2.4D-15, 8.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.275398 2 O s 34 0.275398 3 O s @@ -3632,9 +3807,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 0.256675 4 C s 5 -0.218561 1 Na pz 47 -0.133155 4 C s 19 -0.127845 2 O s 33 -0.127845 3 O s 22 0.098598 2 O py - + Vector 11 Occ=1.000000D+00 E=-9.322954D-01 Symmetry=b2 - MO Center= 1.9D-16, -6.0D-15, 1.3D-01, r^2= 1.4D+00 + MO Center= 2.1D-16, -2.0D-15, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.336684 2 O s 38 -0.336684 3 O s @@ -3642,9 +3817,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 -0.258154 4 C py 19 -0.151376 2 O s 33 0.151376 3 O s 22 0.077221 2 O py 36 0.077221 3 O py 4 0.061333 1 Na py - + Vector 12 Occ=1.000000D+00 E=-6.846976D-01 Symmetry=a1 - MO Center= -8.6D-17, 5.4D-16, 1.7D+00, r^2= 1.4D+00 + MO Center= 5.5D-17, 6.4D-16, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.355967 5 C s 66 0.308902 5 C s @@ -3652,9 +3827,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 0.142218 4 C s 75 0.125838 6 H s 77 0.125838 7 H s 24 -0.119884 2 O s 38 -0.119884 3 O s 52 0.109708 4 C s - + Vector 13 Occ=1.000000D+00 E=-5.049436D-01 Symmetry=a1 - MO Center= -9.4D-17, 5.4D-15, 1.2D+00, r^2= 2.8D+00 + MO Center= -1.4D-17, 8.4D-16, 1.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.287281 5 C pz 48 0.271167 4 C s @@ -3662,9 +3837,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.228558 3 O s 22 0.148074 2 O py 36 -0.148074 3 O py 20 -0.145583 2 O s 34 -0.145583 3 O s 75 -0.141951 6 H s - + Vector 14 Occ=1.000000D+00 E=-4.406741D-01 Symmetry=b2 - MO Center= -8.3D-17, -1.1D-14, 1.3D+00, r^2= 2.8D+00 + MO Center= 4.2D-31, -3.4D-15, 1.3D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.347069 5 C py 50 0.233710 4 C py @@ -3672,9 +3847,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 75 -0.179108 6 H s 77 0.179108 7 H s 24 0.176154 2 O s 38 -0.176154 3 O s 68 0.145778 5 C py 22 -0.135386 2 O py - + Vector 15 Occ=1.000000D+00 E=-4.339418D-01 Symmetry=a1 - MO Center= 2.3D-18, 9.6D-15, 5.9D-01, r^2= 2.5D+00 + MO Center= -2.6D-16, 5.8D-15, 5.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.350275 4 C pz 22 -0.295343 2 O py @@ -3682,9 +3857,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.196734 2 O s 38 0.196734 3 O s 26 -0.173027 2 O py 40 0.173027 3 O py 69 -0.126530 5 C pz 20 0.107514 2 O s - + Vector 16 Occ=1.000000D+00 E=-3.949994D-01 Symmetry=b1 - MO Center= 7.4D-17, 4.1D-15, 2.9D-01, r^2= 1.6D+00 + MO Center= 3.5D-17, 3.6D-15, 2.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.382571 4 C px 21 0.310697 2 O px @@ -3692,9 +3867,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 0.194339 2 O px 39 0.194339 3 O px 63 0.088654 5 C px 67 0.049272 5 C px 7 0.025869 1 Na px 3 -0.025660 1 Na px - + Vector 17 Occ=1.000000D+00 E=-3.868095D-01 Symmetry=b2 - MO Center= 6.1D-16, -3.2D-15, 9.5D-01, r^2= 3.2D+00 + MO Center= -2.5D-17, -1.5D-15, 9.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.284121 4 C py 64 -0.283516 5 C py @@ -3702,9 +3877,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.181115 2 O pz 37 0.181115 3 O pz 75 0.173164 6 H s 77 -0.173164 7 H s 76 0.170852 6 H s 78 -0.170852 7 H s - + Vector 18 Occ=1.000000D+00 E=-2.620220D-01 Symmetry=a1 - MO Center= -4.5D-17, 3.4D-14, 2.1D-01, r^2= 2.3D+00 + MO Center= -2.1D-16, 2.3D-14, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.404373 2 O pz 37 0.404373 3 O pz @@ -3712,17 +3887,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 65 0.237315 5 C pz 66 -0.225671 5 C s 6 -0.190189 1 Na s 51 -0.148609 4 C pz 69 0.106455 5 C pz 76 0.097130 6 H s - + Vector 19 Occ=1.000000D+00 E=-2.504712D-01 Symmetry=a2 - MO Center= -3.8D-15, 7.8D-16, -8.6D-03, r^2= 1.9D+00 + MO Center= -4.1D-16, -4.3D-15, -8.6D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.451622 2 O px 35 -0.451622 3 O px 25 0.360961 2 O px 39 -0.360961 3 O px 56 -0.042318 4 C d -2 - + Vector 20 Occ=1.000000D+00 E=-2.441724D-01 Symmetry=b2 - MO Center= 3.3D-15, -3.7D-14, 8.2D-02, r^2= 2.1D+00 + MO Center= 2.9D-16, -2.7D-14, 8.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.334786 2 O pz 37 0.334786 3 O pz @@ -3730,9 +3905,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 0.260842 2 O py 40 0.260842 3 O py 27 -0.227488 2 O pz 41 0.227488 3 O pz 54 0.149825 4 C py 64 -0.074414 5 C py - + Vector 21 Occ=0.000000D+00 E=-9.149072D-02 Symmetry=b1 - MO Center= -5.2D-15, -7.0D-15, 1.5D+00, r^2= 2.1D+00 + MO Center= -2.3D-17, -4.2D-16, 1.5D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.487410 5 C px 63 0.451610 5 C px @@ -3740,9 +3915,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 -0.183508 2 O px 39 -0.183508 3 O px 49 0.163810 4 C px 53 0.103766 4 C px 7 -0.086908 1 Na px 59 -0.034797 4 C d 1 - + Vector 22 Occ=0.000000D+00 E=-2.883790D-03 Symmetry=a1 - MO Center= -3.1D-15, 1.6D-14, -2.2D+00, r^2= 9.1D+00 + MO Center= -5.8D-15, 5.2D-15, -2.2D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.164465 1 Na s 2 -0.195779 1 Na s @@ -3750,17 +3925,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.132715 3 O s 6 -0.118552 1 Na s 9 -0.112382 1 Na pz 23 0.067202 2 O pz 37 0.067202 3 O pz 20 -0.059913 2 O s - + Vector 23 Occ=0.000000D+00 E= 2.888149D-02 Symmetry=b1 - MO Center= 1.3D-14, 3.2D-16, -1.9D+00, r^2= 1.4D+01 + MO Center= 7.6D-15, 4.7D-16, -1.9D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.032934 1 Na px 49 -0.136229 4 C px 53 -0.133068 4 C px 67 0.057736 5 C px 3 -0.056554 1 Na px 7 -0.040947 1 Na px - + Vector 24 Occ=0.000000D+00 E= 2.945408D-02 Symmetry=b2 - MO Center= -4.5D-16, -5.7D-14, -2.0D+00, r^2= 1.5D+01 + MO Center= -2.6D-16, 2.8D-15, -2.0D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.094905 1 Na py 24 0.113323 2 O s @@ -3768,9 +3943,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 -0.053415 2 O py 40 -0.053415 3 O py 50 0.053570 4 C py 22 -0.050273 2 O py 36 -0.050273 3 O py 20 0.049328 2 O s - + Vector 25 Occ=0.000000D+00 E= 3.523511D-02 Symmetry=a1 - MO Center= -1.1D-15, 3.7D-14, -1.5D+00, r^2= 1.6D+01 + MO Center= -7.6D-16, -6.5D-15, -1.5D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.232100 1 Na pz 10 0.484442 1 Na s @@ -3778,9 +3953,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 66 -0.243368 5 C s 24 -0.174561 2 O s 38 -0.174561 3 O s 55 -0.140880 4 C pz 69 -0.092300 5 C pz 76 0.075603 6 H s - + Vector 26 Occ=0.000000D+00 E= 1.035467D-01 Symmetry=b1 - MO Center= -1.8D-15, 1.6D-15, 7.5D-01, r^2= 2.7D+00 + MO Center= -1.3D-15, 3.1D-16, 7.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.624561 4 C px 49 0.558095 4 C px @@ -3788,9 +3963,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.326591 3 O px 21 -0.276045 2 O px 35 -0.276045 3 O px 63 -0.270629 5 C px 11 0.225318 1 Na px 7 -0.143077 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.348613D-01 Symmetry=a1 - MO Center= -1.5D-15, 1.1D-14, -3.0D+00, r^2= 9.2D+00 + MO Center= 2.8D-15, 5.5D-15, -3.0D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.936235 1 Na s 10 -1.675947 1 Na s @@ -3798,9 +3973,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 66 0.133925 5 C s 5 0.088989 1 Na pz 55 -0.085327 4 C pz 52 0.079208 4 C s 23 0.074157 2 O pz 37 0.074157 3 O pz - + Vector 28 Occ=0.000000D+00 E= 1.617975D-01 Symmetry=a1 - MO Center= 1.1D-15, 4.7D-17, 2.3D+00, r^2= 4.7D+00 + MO Center= 2.3D-16, -7.2D-14, 2.3D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.689727 5 C s 76 -1.430305 6 H s @@ -3808,9 +3983,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 10 0.296068 1 Na s 65 0.262476 5 C pz 13 0.213340 1 Na pz 9 0.192828 1 Na pz 62 0.173675 5 C s 55 0.161466 4 C pz - + Vector 29 Occ=0.000000D+00 E= 1.709763D-01 Symmetry=b2 - MO Center= -5.0D-17, -9.3D-15, 8.2D-01, r^2= 9.5D+00 + MO Center= -1.4D-17, 5.5D-14, 8.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.250670 6 H s 78 -1.250670 7 H s @@ -3818,9 +3993,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.496166 1 Na py 64 0.323770 5 C py 54 -0.172666 4 C py 4 -0.138363 1 Na py 50 0.111246 4 C py 24 0.080970 2 O s - + Vector 30 Occ=0.000000D+00 E= 1.792372D-01 Symmetry=b1 - MO Center= -3.4D-15, 1.4D-15, -1.9D+00, r^2= 7.7D+00 + MO Center= -2.9D-15, -2.2D-17, -1.9D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.387664 1 Na px 11 -0.857531 1 Na px @@ -3828,9 +4003,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.105772 3 O px 21 -0.097406 2 O px 35 -0.097406 3 O px 63 0.044184 5 C px 53 0.043802 4 C px - + Vector 31 Occ=0.000000D+00 E= 2.048343D-01 Symmetry=b2 - MO Center= -4.5D-16, 7.5D-15, -3.2D-01, r^2= 1.1D+01 + MO Center= -2.0D-16, 7.6D-15, -3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.155800 1 Na py 76 -1.074590 6 H s @@ -3838,9 +4013,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.683587 1 Na py 64 -0.284064 5 C py 24 0.173287 2 O s 38 -0.173287 3 O s 4 -0.169048 1 Na py 54 0.157434 4 C py - + Vector 32 Occ=0.000000D+00 E= 2.392645D-01 Symmetry=a1 - MO Center= -2.2D-15, -4.4D-15, -8.5D-01, r^2= 8.2D+00 + MO Center= -1.7D-16, -6.6D-15, -8.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.559899 1 Na pz 66 -1.358766 5 C s @@ -3848,9 +4023,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 0.889295 4 C pz 69 0.816451 5 C pz 13 -0.767868 1 Na pz 10 -0.626318 1 Na s 24 -0.386915 2 O s 38 -0.386915 3 O s - + Vector 33 Occ=0.000000D+00 E= 2.887470D-01 Symmetry=a1 - MO Center= 2.0D-15, 9.8D-16, 1.0D+00, r^2= 5.1D+00 + MO Center= -5.7D-17, -5.0D-16, 1.0D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.992865 4 C s 69 1.938507 5 C pz @@ -3858,9 +4033,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.658850 1 Na pz 6 -0.434372 1 Na s 27 -0.361823 2 O pz 41 -0.361823 3 O pz 76 -0.304101 6 H s 78 -0.304101 7 H s - + Vector 34 Occ=0.000000D+00 E= 3.726207D-01 Symmetry=a1 - MO Center= 2.6D-15, -1.1D-13, -3.0D-02, r^2= 3.6D+00 + MO Center= -4.5D-17, -6.4D-14, -3.0D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.943115 4 C pz 52 -1.398391 4 C s @@ -3868,9 +4043,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 1.003207 2 O s 38 1.003207 3 O s 26 0.763037 2 O py 40 -0.763037 3 O py 51 0.436742 4 C pz 9 0.360334 1 Na pz - + Vector 35 Occ=0.000000D+00 E= 3.865905D-01 Symmetry=b2 - MO Center= -1.7D-16, 1.2D-13, 6.7D-01, r^2= 4.5D+00 + MO Center= 7.5D-17, 8.1D-14, 6.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.635910 4 C py 24 1.588524 2 O s @@ -3878,17 +4053,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 76 -0.798362 6 H s 78 0.798362 7 H s 26 0.504327 2 O py 40 0.504327 3 O py 27 0.469761 2 O pz 41 -0.469761 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.160718D-01 Symmetry=a2 - MO Center= 1.3D-15, -7.5D-16, -1.9D+00, r^2= 2.8D+00 + MO Center= 2.2D-16, 1.0D-15, -1.9D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.001286 1 Na d -2 21 0.102834 2 O px 35 -0.102834 3 O px 25 0.038960 2 O px 39 -0.038960 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.235795D-01 Symmetry=b1 - MO Center= 2.1D-15, 4.3D-15, -1.7D+00, r^2= 3.1D+00 + MO Center= -4.3D-14, 4.3D-15, -1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.973003 1 Na d 1 53 -0.242364 4 C px @@ -3896,9 +4071,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 0.140480 3 O px 25 0.123684 2 O px 39 0.123684 3 O px 67 0.047852 5 C px 31 -0.028227 2 O d 1 45 -0.028227 3 O d 1 - + Vector 38 Occ=0.000000D+00 E= 4.237822D-01 Symmetry=a1 - MO Center= 2.7D-15, -9.1D-15, -1.5D+00, r^2= 4.1D+00 + MO Center= 4.3D-14, -1.1D-14, -1.5D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.930416 1 Na d 2 55 0.776227 4 C pz @@ -3906,9 +4081,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.341365 2 O s 38 0.341365 3 O s 16 0.263976 1 Na d 0 51 0.246699 4 C pz 26 0.235483 2 O py 40 -0.235483 3 O py - + Vector 39 Occ=0.000000D+00 E= 5.562609D-01 Symmetry=b2 - MO Center= -4.3D-17, -4.5D-14, -1.5D+00, r^2= 4.1D+00 + MO Center= 1.2D-16, -3.6D-14, -1.5D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.252675 1 Na d -1 54 -0.939959 4 C py @@ -3916,9 +4091,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.455169 3 O pz 23 -0.242459 2 O pz 37 0.242459 3 O pz 76 0.215580 6 H s 78 -0.215580 7 H s 68 0.175414 5 C py - + Vector 40 Occ=0.000000D+00 E= 5.796849D-01 Symmetry=a1 - MO Center= 8.2D-16, 5.6D-14, -4.5D-01, r^2= 6.1D+00 + MO Center= -1.7D-16, 5.1D-14, -4.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.203331 1 Na pz 69 1.159476 5 C pz @@ -3926,9 +4101,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 0.929603 4 C pz 66 -0.484899 5 C s 52 0.451261 4 C s 48 -0.433019 4 C s 65 -0.416177 5 C pz 18 -0.383534 1 Na d 2 - + Vector 41 Occ=0.000000D+00 E= 5.914584D-01 Symmetry=b1 - MO Center= 1.7D-16, -3.1D-16, 1.5D+00, r^2= 2.8D+00 + MO Center= -3.1D-16, 2.6D-17, 1.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.899267 5 C px 67 -0.714946 5 C px @@ -3936,9 +4111,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.204528 1 Na d 1 11 0.146190 1 Na px 21 0.058859 2 O px 35 0.058859 3 O px 25 0.056094 2 O px 39 0.056094 3 O px - + Vector 42 Occ=0.000000D+00 E= 5.985654D-01 Symmetry=a1 - MO Center= -2.7D-16, 8.7D-15, 1.1D+00, r^2= 3.7D+00 + MO Center= -3.8D-17, 9.0D-15, 1.1D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.158143 5 C pz 52 0.784248 4 C s @@ -3946,9 +4121,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 -0.484302 1 Na d 0 55 0.384049 4 C pz 9 -0.336609 1 Na pz 75 -0.244766 6 H s 77 -0.244766 7 H s 6 -0.243002 1 Na s - + Vector 43 Occ=0.000000D+00 E= 6.408118D-01 Symmetry=b2 - MO Center= -1.5D-16, 9.4D-15, 6.0D-01, r^2= 1.7D+00 + MO Center= -1.9D-16, 1.3D-14, 6.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.272044 4 C py 50 -1.047177 4 C py @@ -3956,9 +4131,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 -0.249351 2 O py 36 -0.249351 3 O py 68 0.202491 5 C py 76 0.192620 6 H s 78 -0.192620 7 H s 57 -0.130419 4 C d -1 - + Vector 44 Occ=0.000000D+00 E= 6.809594D-01 Symmetry=b1 - MO Center= 1.9D-16, -2.1D-16, 1.1D+00, r^2= 3.4D+00 + MO Center= -1.7D-16, -8.6D-16, 1.1D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.564505 4 C px 67 -1.112810 5 C px @@ -3966,9 +4141,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 0.356185 1 Na d 1 7 -0.206526 1 Na px 25 -0.196820 2 O px 39 -0.196820 3 O px 59 -0.049253 4 C d 1 28 -0.045175 2 O d -2 - + Vector 45 Occ=0.000000D+00 E= 7.031546D-01 Symmetry=a1 - MO Center= -1.1D-15, -2.6D-14, 1.3D+00, r^2= 3.3D+00 + MO Center= 1.4D-16, -2.4D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.497232 4 C s 48 -0.983280 4 C s @@ -3976,9 +4151,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 75 -0.444856 6 H s 77 -0.444856 7 H s 16 -0.348326 1 Na d 0 65 0.283585 5 C pz 9 -0.250701 1 Na pz 10 -0.250627 1 Na s - + Vector 46 Occ=0.000000D+00 E= 8.421192D-01 Symmetry=b2 - MO Center= 2.5D-17, 2.2D-14, 2.1D+00, r^2= 2.9D+00 + MO Center= -2.5D-17, 5.9D-15, 2.1D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.569370 5 C py 54 -2.462771 4 C py @@ -3986,9 +4161,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 64 -1.168869 5 C py 24 -1.067770 2 O s 38 1.067770 3 O s 27 -0.395953 2 O pz 41 0.395953 3 O pz 26 -0.306048 2 O py - + Vector 47 Occ=0.000000D+00 E= 9.152232D-01 Symmetry=a1 - MO Center= 3.1D-17, 2.4D-14, 2.3D-01, r^2= 4.9D+00 + MO Center= 1.7D-16, -4.3D-14, 2.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.938238 4 C s 55 -2.942467 4 C pz @@ -3996,9 +4171,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -1.552743 1 Na s 48 -1.136383 4 C s 16 -1.000728 1 Na d 0 24 -0.958781 2 O s 38 -0.958781 3 O s 76 -0.602253 6 H s - + Vector 48 Occ=0.000000D+00 E= 9.287860D-01 Symmetry=a1 - MO Center= 7.4D-17, -1.5D-13, 1.3D+00, r^2= 4.5D+00 + MO Center= -3.7D-17, -1.7D-15, 1.3D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.998183 4 C pz 69 1.790604 5 C pz @@ -4006,9 +4181,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 76 -0.918091 6 H s 78 -0.918091 7 H s 6 0.905124 1 Na s 9 0.858373 1 Na pz 51 -0.589502 4 C pz 75 0.550750 6 H s - + Vector 49 Occ=0.000000D+00 E= 9.495498D-01 Symmetry=b2 - MO Center= -1.3D-15, 2.9D-13, 6.2D-01, r^2= 5.0D+00 + MO Center= 1.3D-15, 5.1D-13, 6.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.862924 4 C py 26 0.949644 2 O py @@ -4016,9 +4191,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.815647 2 O s 38 -0.815647 3 O s 75 -0.517052 6 H s 77 0.517052 7 H s 27 0.512180 2 O pz 41 -0.512180 3 O pz - + Vector 50 Occ=0.000000D+00 E= 9.693831D-01 Symmetry=a1 - MO Center= -7.3D-15, -1.7D-13, 4.7D-01, r^2= 4.5D+00 + MO Center= 8.3D-17, -4.3D-13, 4.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.229436 4 C s 55 -1.847730 4 C pz @@ -4026,9 +4201,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 40 1.228306 3 O py 62 1.068226 5 C s 24 -0.999697 2 O s 38 -0.999697 3 O s 9 -0.793804 1 Na pz 76 0.623312 6 H s - + Vector 51 Occ=0.000000D+00 E= 9.939284D-01 Symmetry=a2 - MO Center= 2.1D-15, -2.6D-14, -2.5D-02, r^2= 2.7D+00 + MO Center= -1.3D-15, -1.9D-14, -2.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.808876 2 O px 39 -0.808876 3 O px @@ -4036,9 +4211,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 0.237841 1 Na d -2 70 -0.046976 5 C d -2 28 -0.031714 2 O d -2 42 -0.031714 3 O d -2 31 -0.026395 2 O d 1 45 0.026395 3 O d 1 - + Vector 52 Occ=0.000000D+00 E= 1.084584D+00 Symmetry=b2 - MO Center= -3.9D-16, 1.4D-13, 9.3D-01, r^2= 3.7D+00 + MO Center= -1.4D-17, 1.7D-13, 9.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.469380 4 C py 68 -1.806374 5 C py @@ -4046,9 +4221,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 75 -0.629163 6 H s 77 0.629163 7 H s 26 -0.436558 2 O py 40 -0.436558 3 O py 27 0.403308 2 O pz 41 -0.403308 3 O pz - + Vector 53 Occ=0.000000D+00 E= 1.095217D+00 Symmetry=a1 - MO Center= -1.0D-16, -1.4D-13, 1.3D+00, r^2= 3.9D+00 + MO Center= 5.9D-18, -2.0D-13, 1.3D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 6.270683 5 C s 55 -4.504023 4 C pz @@ -4056,9 +4231,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 62 -1.570715 5 C s 48 0.989605 4 C s 6 -0.909479 1 Na s 9 -0.907001 1 Na pz 26 -0.748323 2 O py 40 0.748323 3 O py - + Vector 54 Occ=0.000000D+00 E= 1.120353D+00 Symmetry=b1 - MO Center= 2.4D-15, 2.8D-14, -4.1D-02, r^2= 3.0D+00 + MO Center= -1.9D-17, 2.0D-14, -4.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.069643 2 O px 39 1.069643 3 O px @@ -4066,9 +4241,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -0.664405 3 O px 17 0.269607 1 Na d 1 7 -0.226599 1 Na px 67 0.127512 5 C px 49 0.100996 4 C px 28 -0.069542 2 O d -2 - + Vector 55 Occ=0.000000D+00 E= 1.179891D+00 Symmetry=a1 - MO Center= 6.1D-16, -2.6D-14, 1.1D-01, r^2= 3.5D+00 + MO Center= 4.7D-17, -2.2D-14, 1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.337633 4 C s 27 -1.304261 2 O pz @@ -4076,9 +4251,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.746090 1 Na s 9 -0.625858 1 Na pz 23 0.593503 2 O pz 37 0.593503 3 O pz 24 -0.544092 2 O s 38 -0.544092 3 O s - + Vector 56 Occ=0.000000D+00 E= 1.333182D+00 Symmetry=b2 - MO Center= -8.7D-17, 2.6D-14, -1.4D-01, r^2= 3.9D+00 + MO Center= -8.0D-17, 1.3D-14, -1.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.507414 2 O pz 41 -1.507414 3 O pz @@ -4086,9 +4261,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 -0.735918 1 Na d -1 23 -0.654067 2 O pz 37 0.654067 3 O pz 68 0.524792 5 C py 24 0.460762 2 O s 38 -0.460762 3 O s - + Vector 57 Occ=0.000000D+00 E= 1.401597D+00 Symmetry=b1 - MO Center= -2.4D-17, 1.1D-13, 9.2D-01, r^2= 1.6D+00 + MO Center= 2.9D-17, 1.1D-13, 9.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.627306 4 C d 1 73 -0.505391 5 C d 1 @@ -4096,9 +4271,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 -0.231078 3 O d -2 17 0.157790 1 Na d 1 63 0.128163 5 C px 49 -0.108440 4 C px 7 -0.084134 1 Na px 67 -0.076837 5 C px - + Vector 58 Occ=0.000000D+00 E= 1.445563D+00 Symmetry=a2 - MO Center= 4.3D-16, -4.6D-14, 3.4D-01, r^2= 1.5D+00 + MO Center= 7.2D-17, -4.6D-14, 3.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.605235 4 C d -2 28 -0.295722 2 O d -2 @@ -4106,9 +4281,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 -0.257125 3 O d 1 70 0.215799 5 C d -2 25 0.147076 2 O px 39 -0.147076 3 O px 14 0.098893 1 Na d -2 21 0.050138 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.709415D+00 Symmetry=a2 - MO Center= -6.0D-17, 4.5D-15, 1.9D+00, r^2= 9.2D-01 + MO Center= 2.1D-17, 4.5D-15, 1.9D+00, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.969588 5 C d -2 28 0.129341 2 O d -2 @@ -4116,9 +4291,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 0.081028 3 O d 1 56 -0.070592 4 C d -2 21 -0.052182 2 O px 35 0.052182 3 O px 25 0.046573 2 O px 39 -0.046573 3 O px - + Vector 60 Occ=0.000000D+00 E= 1.721143D+00 Symmetry=a1 - MO Center= 2.1D-17, -4.2D-14, -1.8D-01, r^2= 3.0D+00 + MO Center= 5.8D-17, -5.1D-14, -1.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.530403 2 O s 38 2.530403 3 O s @@ -4126,9 +4301,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 -1.160753 3 O s 9 -0.954674 1 Na pz 6 -0.943040 1 Na s 26 0.893964 2 O py 40 -0.893964 3 O py 66 -0.757089 5 C s - + Vector 61 Occ=0.000000D+00 E= 1.778275D+00 Symmetry=a1 - MO Center= -4.5D-17, 9.7D-14, 6.3D-01, r^2= 2.0D+00 + MO Center= -1.5D-17, 9.3D-14, 6.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.605373 4 C s 66 -1.371581 5 C s @@ -4136,9 +4311,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.730927 3 O s 48 -0.655800 4 C s 27 -0.470491 2 O pz 41 -0.470491 3 O pz 58 0.441249 4 C d 0 20 0.375271 2 O s - + Vector 62 Occ=0.000000D+00 E= 1.831353D+00 Symmetry=b2 - MO Center= -3.8D-17, 2.3D-13, 1.4D-01, r^2= 2.0D+00 + MO Center= 1.1D-17, 2.4D-13, 1.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.585120 5 C py 30 0.560296 2 O d 0 @@ -4146,9 +4321,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 0.281702 1 Na d -1 22 0.282924 2 O py 36 0.282924 3 O py 8 0.268444 1 Na py 24 0.227328 2 O s 38 -0.227328 3 O s - + Vector 63 Occ=0.000000D+00 E= 1.862827D+00 Symmetry=a2 - MO Center= 1.0D-15, 2.5D-12, -6.2D-02, r^2= 1.9D+00 + MO Center= 9.9D-16, 2.3D-12, -6.2D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.551653 2 O d 1 45 -0.551653 3 O d 1 @@ -4156,9 +4331,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 0.136445 1 Na d -2 25 0.091742 2 O px 39 -0.091742 3 O px 21 -0.056813 2 O px 35 0.056813 3 O px 70 -0.031654 5 C d -2 - + Vector 64 Occ=0.000000D+00 E= 1.880063D+00 Symmetry=b1 - MO Center= 1.3D-17, -2.5D-12, 2.2D-01, r^2= 2.4D+00 + MO Center= 1.5D-17, -2.4D-12, 2.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.620742 2 O d 1 45 0.620742 3 O d 1 @@ -4166,9 +4341,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 0.216471 2 O d -2 42 -0.216471 3 O d -2 7 -0.149631 1 Na px 67 0.116114 5 C px 59 0.115413 4 C d 1 25 0.108425 2 O px - + Vector 65 Occ=0.000000D+00 E= 1.897615D+00 Symmetry=b2 - MO Center= -9.0D-16, 3.0D-14, 3.4D-02, r^2= 2.5D+00 + MO Center= -8.8D-16, 6.4D-14, 3.4D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.230989 4 C py 24 3.151315 2 O s @@ -4176,9 +4351,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -1.130902 2 O s 34 1.130902 3 O s 26 0.727966 2 O py 40 0.727966 3 O py 76 -0.506797 6 H s 78 0.506797 7 H s - + Vector 66 Occ=0.000000D+00 E= 1.938301D+00 Symmetry=a1 - MO Center= 1.3D-16, -5.7D-14, 3.4D-01, r^2= 2.3D+00 + MO Center= 1.1D-16, -1.1D-13, 3.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.288861 4 C pz 52 -2.056573 4 C s @@ -4186,9 +4361,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 66 -0.813847 5 C s 9 0.756452 1 Na pz 6 0.740365 1 Na s 26 0.573942 2 O py 40 -0.573942 3 O py 30 -0.509081 2 O d 0 - + Vector 67 Occ=0.000000D+00 E= 1.993842D+00 Symmetry=b2 - MO Center= 3.1D-18, -1.5D-13, 3.3D-01, r^2= 2.3D+00 + MO Center= 8.6D-18, -9.8D-14, 3.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.481622 4 C py 24 1.585066 2 O s @@ -4196,9 +4371,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 27 0.646942 2 O pz 41 -0.646942 3 O pz 32 0.464696 2 O d 2 46 -0.464696 3 O d 2 57 -0.414797 4 C d -1 71 0.413446 5 C d -1 - + Vector 68 Occ=0.000000D+00 E= 2.080372D+00 Symmetry=a1 - MO Center= 3.8D-17, -8.0D-14, 1.2D+00, r^2= 2.1D+00 + MO Center= 6.8D-17, -8.4D-14, 1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.530102 5 C s 55 -1.078319 4 C pz @@ -4206,9 +4381,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.612204 3 O s 62 -0.458040 5 C s 60 -0.437981 4 C d 2 69 -0.437665 5 C pz 75 -0.379060 6 H s 77 -0.379060 7 H s - + Vector 69 Occ=0.000000D+00 E= 2.094977D+00 Symmetry=b1 - MO Center= 4.5D-17, -2.3D-14, 8.5D-01, r^2= 2.3D+00 + MO Center= 2.4D-17, -2.2D-14, 8.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.700120 5 C d 1 53 -0.606338 4 C px @@ -4216,9 +4391,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.384460 2 O d 1 45 -0.384460 3 O d 1 25 0.325524 2 O px 39 0.325524 3 O px 67 0.277459 5 C px 49 -0.243129 4 C px - + Vector 70 Occ=0.000000D+00 E= 2.116564D+00 Symmetry=b2 - MO Center= -5.7D-17, 2.4D-14, 1.4D+00, r^2= 2.4D+00 + MO Center= -4.5D-17, 1.8D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.102197 4 C py 24 1.580252 2 O s @@ -4226,9 +4401,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 71 -0.764689 5 C d -1 75 -0.643820 6 H s 77 0.643820 7 H s 20 -0.512368 2 O s 34 0.512368 3 O s 27 0.461449 2 O pz - + Vector 71 Occ=0.000000D+00 E= 2.202160D+00 Symmetry=a1 - MO Center= 6.9D-17, -4.4D-14, 1.4D+00, r^2= 1.9D+00 + MO Center= 7.0D-17, -4.8D-14, 1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.296096 4 C pz 69 0.755670 5 C pz @@ -4236,9 +4411,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 72 -0.570364 5 C d 0 24 0.522470 2 O s 38 0.522470 3 O s 60 0.449141 4 C d 2 75 -0.370397 6 H s 77 -0.370397 7 H s - + Vector 72 Occ=0.000000D+00 E= 2.473067D+00 Symmetry=a1 - MO Center= 3.1D-16, -3.4D-15, 1.2D+00, r^2= 1.8D+00 + MO Center= 3.4D-16, 1.1D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.063126 5 C s 52 -2.532432 4 C s @@ -4246,9 +4421,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 72 0.862022 5 C d 0 60 0.615993 4 C d 2 58 -0.505556 4 C d 0 48 0.445666 4 C s 51 -0.395230 4 C pz 24 -0.340348 2 O s - + Vector 73 Occ=0.000000D+00 E= 2.503448D+00 Symmetry=b1 - MO Center= -2.2D-16, -3.7D-14, 5.1D-01, r^2= 1.7D+00 + MO Center= -2.3D-16, -3.5D-14, 5.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.889724 4 C d 1 28 -0.583633 2 O d -2 @@ -4256,18 +4431,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 -0.286301 2 O px 39 -0.286301 3 O px 53 0.200999 4 C px 49 0.185074 4 C px 17 -0.074905 1 Na d 1 7 0.068217 1 Na px - + Vector 74 Occ=0.000000D+00 E= 2.665762D+00 Symmetry=a2 - MO Center= 9.3D-17, 1.8D-16, 3.1D-01, r^2= 1.6D+00 + MO Center= 8.2D-17, -2.3D-15, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.035814 4 C d -2 28 0.549300 2 O d -2 42 0.549300 3 O d -2 31 -0.421539 2 O d 1 45 0.421539 3 O d 1 25 0.252348 2 O px 39 -0.252348 3 O px 70 -0.112905 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.811176D+00 Symmetry=b2 - MO Center= -1.7D-16, 8.5D-14, 5.3D-01, r^2= 2.1D+00 + MO Center= -2.3D-17, 1.2D-13, 5.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.289180 2 O s 38 -2.289180 3 O s @@ -4275,9 +4450,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.925573 3 O pz 50 0.859786 4 C py 20 -0.834773 2 O s 34 0.834773 3 O s 26 0.820154 2 O py 40 0.820154 3 O py - + Vector 76 Occ=0.000000D+00 E= 2.944669D+00 Symmetry=a1 - MO Center= -1.5D-17, -6.5D-13, 1.7D-01, r^2= 2.2D+00 + MO Center= 7.5D-19, -1.4D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -2.673353 4 C s 24 2.497492 2 O s @@ -4285,9 +4460,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 1.455377 2 O py 40 -1.455377 3 O py 48 -1.346036 4 C s 32 -0.721064 2 O d 2 46 -0.721064 3 O d 2 20 -0.709727 2 O s - + Vector 77 Occ=0.000000D+00 E= 3.001738D+00 Symmetry=b2 - MO Center= -7.7D-16, 4.8D-13, 4.7D-01, r^2= 2.1D+00 + MO Center= 5.5D-17, -5.2D-14, 4.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.880212 2 O s 38 -1.880212 3 O s @@ -4295,9 +4470,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 1.131076 4 C py 26 0.920385 2 O py 40 0.920385 3 O py 32 -0.615936 2 O d 2 46 0.615936 3 O d 2 68 -0.584497 5 C py - + Vector 78 Occ=0.000000D+00 E= 3.108611D+00 Symmetry=a1 - MO Center= -3.0D-17, 6.4D-14, 3.5D-01, r^2= 1.8D+00 + MO Center= -3.0D-17, 2.9D-14, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.190286 4 C s 58 -0.984956 4 C d 0 @@ -4305,7 +4480,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.834905 3 O s 29 -0.749609 2 O d -1 43 0.749609 3 O d -1 27 -0.628424 2 O pz 41 -0.628424 3 O pz 48 0.621268 4 C s - + alpha - beta orbital overlaps ----------------------------- @@ -4354,7 +4529,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Expectation value of S2: -------------------------- = 0.7545 (Exact = 0.7500) - + center of mass -------------- @@ -4362,53 +4537,65 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 686.602824731447 0.000000000000 0.000000000000 - 0.000000000000 535.127773582612 0.000000000000 - 0.000000000000 0.000000000000 151.475051148835 - + 686.602824731162 0.000000000000 0.000000000000 + 0.000000000000 535.127773583242 0.000000000000 + 0.000000000000 0.000000000000 151.475051147921 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 -0.000000 0.000000 0.000000 1 0 0 1 -2.272169 -2.679573 0.622051 -0.214646 - + 2 2 0 0 -20.393930 -11.223937 -9.169993 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -26.411845 -53.224878 -52.061711 78.874745 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -6.002211 -152.861040 -139.453333 286.312162 - + + +------------------------------------------------------------ +EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=1048576 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 2 1 0 1 1 + data(b): 1.05e+06 5.24e+05 0.00e+00 5.24e+05 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + Parallel integral file used 31 records with 0 large values Line search: step= 1.00 grad=-2.9D-04 hess= 3.5D-05 energy= -390.212295 mode=restrict new step= 4.00 predicted energy= -390.212645 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 1 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 na 11.0000 0.00000000 0.00000000 -1.92142060 @@ -4418,41 +4605,41 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 c 6.0000 0.00000000 0.00000000 2.05662263 6 h 1.0000 0.00000000 -0.93280291 2.61577167 7 h 1.0000 0.00000000 0.93280291 2.61577167 - + Atomic Mass ----------- - + na 22.989800 o 15.994910 c 12.000000 h 1.007825 - - Effective nuclear repulsion energy (a.u.) 171.7745149574 + + Effective nuclear repulsion energy (a.u.) 171.7745149580 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.8573981526 - + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 4 5 6 - - + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -4467,18 +4654,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + a1 35 a2 7 b1 14 b2 22 - - in cosmo_initialize ... - + + solvent parameters - solvname_short: unkn - solvname_long: unknown + solvname_short: h2o + solvname_long: water dielec: 78.4000 + dielecinf: 1.7769 --------------- -cosmo- solvent @@ -4488,7 +4675,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian - van der Waals surface + solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- @@ -4512,7 +4699,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 ( 16, 0 ) 0 number of -cosmo- surface points = 116 molecular surface = 106.898 angstrom**2 - molecular volume = 84.359 angstrom**3 + molecular volume = 63.488 angstrom**3 G(cav/disp) = 1.394 kcal/mol -lineq- algorithm = 0 -bem- low level = 2 @@ -4533,7 +4720,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4551,7 +4738,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -4560,7 +4747,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -4575,7 +4762,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4590,7 +4777,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -4604,16 +4791,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -4621,17 +4808,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -4639,165 +4826,247 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - Time after variat. SCF: 3.7 - Time prior to 1st pass: 3.7 - Local filesystem for scratch_dir + + Time after variat. SCF: 9.4 + Time prior to 1st pass: 9.4 Integral file = ./cosmo_h2cco2na_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 590458 + Max. records in memory = 15 Max. records in file = 120109 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.209D+05 #integrals = 1.267D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 0 moved= 0 time= 0.0 +File balance: exchanges= 3 moved= 7 time= 0.0 - Local filesystem for scratch_dir Grid_pts file = ./cosmo_h2cco2na_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 3148859 + Max. records in memory = 12 Max. recs in file = 640537 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.08 25078726 - Stack Space remaining (MW): 26.21 26213516 + Heap Space remaining (MW): 11.97 11971524 + Stack Space remaining (MW): 13.11 13106324 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1666871645 -5.62D+02 1.73D-03 2.77D-03 4.0 + d= 0,ls=0.0,diis 1 -390.1666871644 -5.62D+02 1.73D-03 2.77D-03 10.0 1.72D-03 2.68D-03 - d= 0,ls=0.0,diis 2 -390.1694738240 -2.79D-03 4.30D-04 9.80D-04 4.0 + d= 0,ls=0.0,diis 2 -390.1694738239 -2.79D-03 4.30D-04 9.80D-04 10.2 4.16D-04 9.31D-04 - d= 0,ls=0.0,diis 3 -390.1698283077 -3.54D-04 1.31D-04 2.03D-04 4.1 + d= 0,ls=0.0,diis 3 -390.1698283076 -3.54D-04 1.31D-04 2.03D-04 10.4 1.24D-04 1.91D-04 - d= 0,ls=0.0,diis 4 -390.1698939736 -6.57D-05 4.21D-05 3.79D-05 4.2 + d= 0,ls=0.0,diis 4 -390.1698939735 -6.57D-05 4.21D-05 3.79D-05 10.6 4.46D-05 4.03D-05 - d= 0,ls=0.0,diis 5 -390.1699078865 -1.39D-05 1.44D-05 2.28D-06 4.2 + d= 0,ls=0.0,diis 5 -390.1699078865 -1.39D-05 1.44D-05 2.28D-06 10.8 1.14D-05 1.68D-06 - d= 0,ls=0.0,diis 6 -390.1699089154 -1.03D-06 2.25D-06 1.45D-08 4.3 + d= 0,ls=0.0,diis 6 -390.1699089153 -1.03D-06 2.25D-06 1.45D-08 10.9 2.64D-06 2.88D-08 - d= 0,ls=0.0,diis 7 -390.1699089403 -2.50D-08 6.99D-07 9.82D-10 4.4 + d= 0,ls=0.0,diis 7 -390.1699089403 -2.50D-08 6.99D-07 9.82D-10 11.1 8.34D-07 1.41D-09 + Alternative 1 + -atmefc- energy = 0.314093796631 + -elcefc- energy = -0.392751217036 + -efcefc- energy = 0.039328710202 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.039328710202 + -allefc- energy = -0.078657420405 -0.078657420405 + -ecos - energy = 0.353422506833 + Alternative 2 + -atmefc- energy = 0.314093796631 + -elcefc- energy = -0.392751217036 + -allefc- energy = -0.078657420405 + -solnrg- energy = -0.039328710202 + -ecos - energy = 0.353422506833 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.08 25078726 - Stack Space remaining (MW): 26.21 26213516 + Heap Space remaining (MW): 11.97 11971524 + Stack Space remaining (MW): 13.11 13106324 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2092376521 -3.93D-02 1.55D-03 2.44D-03 4.5 + d= 0,ls=0.0,diis 1 -390.2092376520 -3.93D-02 1.55D-03 2.44D-03 11.4 1.55D-03 2.40D-03 - d= 0,ls=0.0,diis 2 -390.2123215939 -3.08D-03 3.58D-04 7.57D-04 4.6 + Alternative 1 + -atmefc- energy = 0.336391355788 + -elcefc- energy = -0.428534207099 + -efcefc- energy = 0.046071425655 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.046071425655 + -allefc- energy = -0.092142851311 -0.092142851311 + -ecos - energy = 0.382462781444 + Alternative 2 + -atmefc- energy = 0.336391355788 + -elcefc- energy = -0.428534207099 + -allefc- energy = -0.092142851311 + -solnrg- energy = -0.046071425655 + -ecos - energy = 0.382462781444 + d= 0,ls=0.0,diis 2 -390.2123215939 -3.08D-03 3.58D-04 7.57D-04 11.6 3.41D-04 7.30D-04 - d= 0,ls=0.0,diis 3 -390.2125198317 -1.98D-04 1.38D-04 3.08D-04 4.7 + Alternative 1 + -atmefc- energy = 0.325790520753 + -elcefc- energy = -0.416922351592 + -efcefc- energy = 0.045565915419 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.045565915419 + -allefc- energy = -0.091131830839 -0.091131830839 + -ecos - energy = 0.371356436173 + Alternative 2 + -atmefc- energy = 0.325790520753 + -elcefc- energy = -0.416922351592 + -allefc- energy = -0.091131830839 + -solnrg- energy = -0.045565915419 + -ecos - energy = 0.371356436173 + d= 0,ls=0.0,diis 3 -390.2125198316 -1.98D-04 1.38D-04 3.08D-04 11.9 1.34D-04 3.03D-04 - d= 0,ls=0.0,diis 4 -390.2126227287 -1.03D-04 4.25D-05 3.61D-05 4.8 + Alternative 1 + -atmefc- energy = 0.328005524169 + -elcefc- energy = -0.419730127525 + -efcefc- energy = 0.045862301678 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.045862301678 + -allefc- energy = -0.091724603356 -0.091724603356 + -ecos - energy = 0.373867825847 + Alternative 2 + -atmefc- energy = 0.328005524169 + -elcefc- energy = -0.419730127525 + -allefc- energy = -0.091724603356 + -solnrg- energy = -0.045862301678 + -ecos - energy = 0.373867825847 + d= 0,ls=0.0,diis 4 -390.2126227287 -1.03D-04 4.25D-05 3.61D-05 12.1 4.21D-05 3.58D-05 - d= 0,ls=0.0,diis 5 -390.2126370354 -1.43D-05 9.95D-06 1.09D-06 4.9 + Alternative 1 + -atmefc- energy = 0.328475824008 + -elcefc- energy = -0.420331407709 + -efcefc- energy = 0.045927791851 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.045927791851 + -allefc- energy = -0.091855583701 -0.091855583701 + -ecos - energy = 0.374403615858 + Alternative 2 + -atmefc- energy = 0.328475824008 + -elcefc- energy = -0.420331407709 + -allefc- energy = -0.091855583701 + -solnrg- energy = -0.045927791851 + -ecos - energy = 0.374403615858 + d= 0,ls=0.0,diis 5 -390.2126370353 -1.43D-05 9.95D-06 1.09D-06 12.3 8.60D-06 8.96D-07 - d= 0,ls=0.0,diis 6 -390.2126375442 -5.09D-07 1.31D-06 1.45D-08 5.0 + Alternative 1 + -atmefc- energy = 0.328059122351 + -elcefc- energy = -0.419934134655 + -efcefc- energy = 0.045937506152 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.045937506152 + -allefc- energy = -0.091875012304 -0.091875012304 + -ecos - energy = 0.373996628503 + Alternative 2 + -atmefc- energy = 0.328059122351 + -elcefc- energy = -0.419934134655 + -allefc- energy = -0.091875012304 + -solnrg- energy = -0.045937506152 + -ecos - energy = 0.373996628503 + d= 0,ls=0.0,diis 6 -390.2126375442 -5.09D-07 1.31D-06 1.45D-08 12.6 1.58D-06 1.68D-08 - Total DFT energy = -390.212637544185 - One electron energy = -882.956507767810 - Coulomb energy = 363.950796516560 - Exchange-Corr. energy = -43.355437878699 - Nuclear repulsion energy = 171.774514957363 + Total DFT energy = -390.212637544154 + One electron energy = -882.956507769287 + Coulomb energy = 363.950796517322 + Exchange-Corr. energy = -43.355437878720 + Nuclear repulsion energy = 171.774514958028 - COSMO energy = 0.373996628401 + COSMO energy = 0.373996628503 Numeric. integr. density = 40.999999083549 - Total iterative time = 1.2s + Total iterative time = 3.2s COSMO solvation results ----------------------- - gas phase energy = -390.169908940316 - sol phase energy = -390.212637544185 - (electrostatic) solvation energy = 0.042728603869 ( 26.81 kcal/mol) - + gas phase energy = -390.169908940273 + sol phase energy = -390.212637544154 + (electrostatic) solvation energy = 0.042728603881 ( 26.81 kcal/mol) + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 11.0 11.0 a2 1.0 1.0 b1 3.0 2.0 b2 6.0 6.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-3.843700D+01 Symmetry=a1 - MO Center= -1.1D-23, 9.8D-22, -1.9D+00, r^2= 7.7D-03 + MO Center= -1.1D-23, -5.1D-21, -1.9D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997728 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909511D+01 Symmetry=b2 - MO Center= -2.1D-17, -1.6D-10, -2.3D-02, r^2= 1.3D+00 + MO Center= 2.5D-35, 5.8D-19, -2.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703707 2 O s 33 -0.703707 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909504D+01 Symmetry=a1 - MO Center= -7.3D-22, 1.6D-10, -2.3D-02, r^2= 1.3D+00 + MO Center= -1.0D-20, 2.9D-16, -2.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703670 2 O s 33 0.703670 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027748D+01 Symmetry=a1 - MO Center= 6.1D-20, -1.2D-17, 5.8D-01, r^2= 2.8D-02 + MO Center= 6.6D-20, -9.4D-18, 5.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995150 4 C s 48 0.036800 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.019565D+01 Symmetry=a1 - MO Center= 2.4D-21, 7.2D-18, 2.1D+00, r^2= 2.8D-02 + MO Center= 2.4D-22, 6.1D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.994989 5 C s 62 0.035463 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.176948D+00 Symmetry=a1 - MO Center= 1.6D-17, 4.0D-18, -1.9D+00, r^2= 2.1D-01 + MO Center= -4.0D-17, 3.3D-18, -1.9D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026589 1 Na s 1 -0.246106 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.111800D+00 Symmetry=a1 - MO Center= -1.0D-16, 1.5D-16, -1.8D+00, r^2= 4.3D-01 + MO Center= 1.1D-15, 1.0D-15, -1.8D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.970485 1 Na pz 24 0.058359 2 O s 38 0.058359 3 O s 20 0.053759 2 O s 34 0.053759 3 O s 48 0.044006 4 C s 19 -0.026281 2 O s 33 -0.026281 3 O s - + Vector 8 Occ=1.000000D+00 E=-1.109697D+00 Symmetry=b1 - MO Center= -4.9D-17, -9.9D-17, -1.9D+00, r^2= 2.4D-01 + MO Center= -8.8D-16, 3.5D-18, -1.9D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.995901 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.108707D+00 Symmetry=b2 - MO Center= -3.0D-17, 4.8D-16, -1.9D+00, r^2= 2.5D-01 + MO Center= 2.2D-17, -2.9D-16, -1.9D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.993943 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.029960D+00 Symmetry=a1 - MO Center= -1.9D-16, 2.1D-14, 8.2D-02, r^2= 1.3D+00 + MO Center= 2.7D-17, 9.4D-15, 8.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.276855 2 O s 34 0.276855 3 O s @@ -4805,9 +5074,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 0.254726 4 C s 5 -0.219905 1 Na pz 47 -0.132870 4 C s 19 -0.128173 2 O s 33 -0.128173 3 O s 22 0.098950 2 O py - + Vector 11 Occ=1.000000D+00 E=-9.382646D-01 Symmetry=b2 - MO Center= 1.1D-30, -2.2D-14, 1.3D-01, r^2= 1.3D+00 + MO Center= -2.3D-16, -1.0D-14, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.335610 2 O s 38 -0.335610 3 O s @@ -4815,9 +5084,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 -0.259101 4 C py 19 -0.151761 2 O s 33 0.151761 3 O s 22 0.077243 2 O py 36 0.077243 3 O py 4 0.058275 1 Na py - + Vector 12 Occ=1.000000D+00 E=-7.146456D-01 Symmetry=a1 - MO Center= -4.2D-16, -2.7D-16, 1.7D+00, r^2= 1.3D+00 + MO Center= 1.4D-16, 7.4D-16, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.377352 5 C s 66 0.375222 5 C s @@ -4825,9 +5094,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 0.120916 4 C s 75 0.120778 6 H s 77 0.120778 7 H s 24 -0.111956 2 O s 38 -0.111956 3 O s 20 -0.093485 2 O s - + Vector 13 Occ=1.000000D+00 E=-5.125043D-01 Symmetry=a1 - MO Center= 2.2D-17, 3.6D-15, 1.2D+00, r^2= 2.7D+00 + MO Center= -3.2D-17, 5.7D-16, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.309330 5 C pz 48 -0.269516 4 C s @@ -4835,9 +5104,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 0.221739 3 O s 20 0.143719 2 O s 34 0.143719 3 O s 22 -0.134014 2 O py 36 0.134014 3 O py 66 0.134293 5 C s - + Vector 14 Occ=1.000000D+00 E=-4.447174D-01 Symmetry=b2 - MO Center= -3.3D-16, -3.2D-14, 1.3D+00, r^2= 2.8D+00 + MO Center= -1.9D-16, -1.4D-14, 1.3D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.365883 5 C py 50 0.224743 4 C py @@ -4845,9 +5114,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.173959 2 O pz 37 0.173959 3 O pz 68 0.169618 5 C py 24 0.167578 2 O s 38 -0.167578 3 O s 22 -0.129281 2 O py - + Vector 15 Occ=1.000000D+00 E=-4.385986D-01 Symmetry=a1 - MO Center= 7.7D-16, 3.2D-14, 5.1D-01, r^2= 2.4D+00 + MO Center= -4.0D-19, 1.7D-14, 5.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.341119 4 C pz 22 -0.304055 2 O py @@ -4855,18 +5124,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.205823 2 O s 38 0.205823 3 O s 26 -0.176637 2 O py 40 0.176637 3 O py 69 -0.125485 5 C pz 20 0.114239 2 O s - + Vector 16 Occ=1.000000D+00 E=-4.100893D-01 Symmetry=b1 - MO Center= -8.8D-16, -1.1D-14, 3.8D-01, r^2= 1.7D+00 + MO Center= -1.5D-16, 6.2D-15, 3.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.366778 4 C px 21 0.305202 2 O px 35 0.305202 3 O px 25 0.187688 2 O px 39 0.187688 3 O px 53 0.185615 4 C px 63 0.166035 5 C px 67 0.100643 5 C px - + Vector 17 Occ=1.000000D+00 E=-3.904833D-01 Symmetry=b2 - MO Center= 1.3D-15, 6.4D-16, 8.7D-01, r^2= 3.1D+00 + MO Center= -4.2D-31, -2.0D-15, 8.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.290124 4 C py 64 -0.283021 5 C py @@ -4874,9 +5143,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.189058 2 O pz 37 0.189058 3 O pz 75 0.161445 6 H s 77 -0.161445 7 H s 76 0.153002 6 H s 78 -0.153002 7 H s - + Vector 18 Occ=1.000000D+00 E=-2.675222D-01 Symmetry=a1 - MO Center= 2.0D-17, 1.5D-14, 2.2D-01, r^2= 2.3D+00 + MO Center= -3.6D-17, 2.8D-14, 2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.402882 2 O pz 37 0.402882 3 O pz @@ -4884,17 +5153,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 65 0.244344 5 C pz 66 -0.236948 5 C s 6 -0.184102 1 Na s 51 -0.130317 4 C pz 69 0.116562 5 C pz 76 0.099839 6 H s - + Vector 19 Occ=1.000000D+00 E=-2.651416D-01 Symmetry=a2 - MO Center= -9.4D-16, 1.5D-14, -1.2D-02, r^2= 1.8D+00 + MO Center= 3.1D-16, -6.3D-15, -1.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.456728 2 O px 35 -0.456728 3 O px 25 0.356349 2 O px 39 -0.356349 3 O px 56 -0.041351 4 C d -2 - + Vector 20 Occ=1.000000D+00 E=-2.448375D-01 Symmetry=b2 - MO Center= -1.1D-15, -1.9D-14, 7.6D-02, r^2= 2.1D+00 + MO Center= 1.4D-31, -3.0D-14, 7.6D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.333944 2 O pz 37 0.333944 3 O pz @@ -4902,9 +5171,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 0.261857 2 O py 40 0.261857 3 O py 27 -0.226450 2 O pz 41 0.226450 3 O pz 54 0.149793 4 C py 64 -0.074627 5 C py - + Vector 21 Occ=1.000000D+00 E=-2.323638D-01 Symmetry=b1 - MO Center= 6.7D-17, -6.1D-15, 1.7D+00, r^2= 1.9D+00 + MO Center= -6.0D-17, -1.3D-16, 1.7D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.553120 5 C px 67 0.471732 5 C px @@ -4912,9 +5181,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 -0.151067 2 O px 39 -0.151067 3 O px 7 -0.046986 1 Na px 59 -0.031655 4 C d 1 49 0.031206 4 C px - + Vector 22 Occ=0.000000D+00 E=-3.314248D-03 Symmetry=a1 - MO Center= 7.6D-15, 2.2D-15, -2.2D+00, r^2= 9.1D+00 + MO Center= -1.3D-15, 6.2D-15, -2.2D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.159256 1 Na s 66 -0.202042 5 C s @@ -4922,17 +5191,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.131827 3 O s 6 -0.111815 1 Na s 9 -0.111645 1 Na pz 23 0.064855 2 O pz 37 0.064855 3 O pz 20 -0.060614 2 O s - + Vector 23 Occ=0.000000D+00 E= 2.857008D-02 Symmetry=b1 - MO Center= -4.5D-15, 9.2D-16, -1.9D+00, r^2= 1.4D+01 + MO Center= 4.8D-15, 5.7D-16, -1.9D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.022740 1 Na px 49 -0.155584 4 C px 53 -0.155094 4 C px 3 -0.058499 1 Na px 67 0.050616 5 C px 7 -0.030040 1 Na px - + Vector 24 Occ=0.000000D+00 E= 2.932458D-02 Symmetry=b2 - MO Center= 2.6D-16, 2.6D-14, -2.0D+00, r^2= 1.5D+01 + MO Center= 8.6D-17, -4.5D-16, -2.0D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.092708 1 Na py 24 0.112168 2 O s @@ -4940,9 +5209,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 -0.052825 2 O py 40 -0.052825 3 O py 50 0.052637 4 C py 22 -0.050299 2 O py 36 -0.050299 3 O py 20 0.048749 2 O s - + Vector 25 Occ=0.000000D+00 E= 3.474705D-02 Symmetry=a1 - MO Center= -3.0D-15, -2.3D-14, -1.6D+00, r^2= 1.6D+01 + MO Center= -3.0D-15, -5.6D-15, -1.6D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.226966 1 Na pz 10 0.469162 1 Na s @@ -4950,9 +5219,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 66 -0.250529 5 C s 24 -0.171328 2 O s 38 -0.171328 3 O s 55 -0.135605 4 C pz 69 -0.100576 5 C pz 76 0.093359 6 H s - + Vector 26 Occ=0.000000D+00 E= 8.308287D-02 Symmetry=b1 - MO Center= -2.0D-15, 1.1D-15, 5.0D-01, r^2= 2.7D+00 + MO Center= 2.5D-16, 1.2D-15, 5.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.638459 4 C px 49 0.574879 4 C px @@ -4960,9 +5229,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.343167 3 O px 21 -0.299149 2 O px 35 -0.299149 3 O px 11 0.263649 1 Na px 63 -0.228932 5 C px 7 -0.169953 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.343210D-01 Symmetry=a1 - MO Center= 3.4D-16, 1.5D-14, -3.0D+00, r^2= 9.3D+00 + MO Center= -1.0D-15, -7.8D-16, -3.0D+00, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.950084 1 Na s 10 -1.682624 1 Na s @@ -4970,9 +5239,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 66 0.128147 5 C s 52 0.095839 4 C s 5 0.085617 1 Na pz 76 -0.077926 6 H s 78 -0.077926 7 H s 23 0.073565 2 O pz - + Vector 28 Occ=0.000000D+00 E= 1.500553D-01 Symmetry=a1 - MO Center= -2.5D-16, -1.0D-14, 2.4D+00, r^2= 4.6D+00 + MO Center= 1.3D-16, 2.4D-18, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.817017 5 C s 76 -1.408226 6 H s @@ -4980,9 +5249,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 10 0.359324 1 Na s 13 0.261924 1 Na pz 65 0.243319 5 C pz 6 -0.184478 1 Na s 62 0.176235 5 C s 61 -0.121616 5 C s - + Vector 29 Occ=0.000000D+00 E= 1.677610D-01 Symmetry=b2 - MO Center= -3.7D-16, -4.2D-15, 1.1D+00, r^2= 8.9D+00 + MO Center= -6.4D-16, 3.6D-15, 1.1D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.300246 6 H s 78 -1.300246 7 H s @@ -4990,9 +5259,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.450323 1 Na py 64 0.344420 5 C py 54 -0.170958 4 C py 4 -0.126834 1 Na py 50 0.104533 4 C py 75 0.068453 6 H s - + Vector 30 Occ=0.000000D+00 E= 1.783991D-01 Symmetry=b1 - MO Center= 4.8D-15, 3.8D-16, -1.9D+00, r^2= 7.8D+00 + MO Center= -2.1D-16, -3.4D-18, -1.9D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.384005 1 Na px 11 -0.856936 1 Na px @@ -5000,9 +5269,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.105636 3 O px 21 -0.098016 2 O px 35 -0.098016 3 O px 53 0.059854 4 C px 63 0.040533 5 C px 49 0.030639 4 C px - + Vector 31 Occ=0.000000D+00 E= 2.017089D-01 Symmetry=b2 - MO Center= 3.3D-16, -3.1D-15, -6.3D-01, r^2= 1.1D+01 + MO Center= 5.5D-17, 4.2D-15, -6.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.211174 1 Na py 76 -0.966909 6 H s @@ -5010,9 +5279,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.715783 1 Na py 64 -0.261572 5 C py 4 -0.178861 1 Na py 24 0.173131 2 O s 38 -0.173131 3 O s 54 0.140163 4 C py - + Vector 32 Occ=0.000000D+00 E= 2.325426D-01 Symmetry=a1 - MO Center= -7.1D-16, -1.1D-14, -6.6D-01, r^2= 8.1D+00 + MO Center= -3.0D-16, -1.1D-14, -6.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.479618 1 Na pz 52 1.443193 4 C s @@ -5020,9 +5289,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 1.018468 4 C pz 6 0.973307 1 Na s 13 -0.702703 1 Na pz 10 -0.537262 1 Na s 24 -0.377366 2 O s 38 -0.377366 3 O s - + Vector 33 Occ=0.000000D+00 E= 2.822967D-01 Symmetry=a1 - MO Center= -6.9D-18, -1.0D-15, 7.0D-01, r^2= 5.9D+00 + MO Center= -1.1D-16, 1.7D-16, 7.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.731197 4 C s 69 1.850564 5 C pz @@ -5030,9 +5299,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.808601 1 Na pz 6 -0.548757 1 Na s 76 -0.406442 6 H s 78 -0.406442 7 H s 13 0.377633 1 Na pz 27 -0.366126 2 O pz - + Vector 34 Occ=0.000000D+00 E= 3.779376D-01 Symmetry=a1 - MO Center= 1.5D-15, -1.9D-13, -1.4D-01, r^2= 3.6D+00 + MO Center= -1.7D-16, -1.8D-13, -1.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.903189 4 C pz 52 -1.613669 4 C s @@ -5040,9 +5309,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 66 -0.945061 5 C s 69 0.916949 5 C pz 26 0.777199 2 O py 40 -0.777199 3 O py 51 0.406271 4 C pz 9 0.336667 1 Na pz - + Vector 35 Occ=0.000000D+00 E= 3.859815D-01 Symmetry=b2 - MO Center= 2.4D-16, 2.0D-13, 6.7D-01, r^2= 4.6D+00 + MO Center= -4.0D-29, 1.9D-13, 6.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.621218 4 C py 24 1.586804 2 O s @@ -5050,17 +5319,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 76 -0.774625 6 H s 78 0.774625 7 H s 26 0.492049 2 O py 40 0.492049 3 O py 27 0.470447 2 O pz 41 -0.470447 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.151629D-01 Symmetry=a2 - MO Center= 3.9D-16, 2.6D-16, -1.9D+00, r^2= 2.8D+00 + MO Center= 5.7D-16, 8.8D-16, -1.9D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.999714 1 Na d -2 21 0.101355 2 O px 35 -0.101355 3 O px 25 0.032057 2 O px 39 -0.032057 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.214517D-01 Symmetry=b1 - MO Center= 1.2D-15, 4.3D-15, -1.8D+00, r^2= 3.1D+00 + MO Center= 3.8D-15, 3.3D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.970533 1 Na d 1 53 -0.246348 4 C px @@ -5068,9 +5337,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 0.140301 3 O px 25 0.116428 2 O px 39 0.116428 3 O px 67 0.070371 5 C px 63 -0.035908 5 C px 31 -0.028885 2 O d 1 - + Vector 38 Occ=0.000000D+00 E= 4.234870D-01 Symmetry=a1 - MO Center= -1.6D-15, -1.2D-14, -1.5D+00, r^2= 4.2D+00 + MO Center= -2.9D-15, -5.6D-15, -1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.921036 1 Na d 2 55 0.859594 4 C pz @@ -5078,9 +5347,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.402158 2 O s 38 0.402158 3 O s 26 0.280090 2 O py 40 -0.280090 3 O py 51 0.263839 4 C pz 16 0.247415 1 Na d 0 - + Vector 39 Occ=0.000000D+00 E= 5.384660D-01 Symmetry=b1 - MO Center= -7.4D-16, 2.6D-17, 1.8D+00, r^2= 2.5D+00 + MO Center= 1.2D-16, 7.0D-17, 1.8D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -1.013749 5 C px 63 0.981589 5 C px @@ -5088,9 +5357,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 0.153002 1 Na px 17 -0.094137 1 Na d 1 7 -0.058557 1 Na px 21 0.045994 2 O px 35 0.045994 3 O px 73 0.026979 5 C d 1 - + Vector 40 Occ=0.000000D+00 E= 5.516232D-01 Symmetry=b2 - MO Center= -2.2D-16, -3.5D-14, -1.5D+00, r^2= 4.2D+00 + MO Center= -1.1D-16, -3.3D-14, -1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.232770 1 Na d -1 54 -0.994151 4 C py @@ -5098,9 +5367,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.444372 3 O pz 23 -0.237793 2 O pz 37 0.237793 3 O pz 76 0.202844 6 H s 78 -0.202844 7 H s 24 -0.162132 2 O s - + Vector 41 Occ=0.000000D+00 E= 5.746042D-01 Symmetry=a1 - MO Center= -7.2D-16, 4.3D-14, 6.8D-01, r^2= 6.4D+00 + MO Center= -1.6D-18, 4.0D-14, 6.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.555035 5 C pz 55 1.007960 4 C pz @@ -5108,9 +5377,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.828561 1 Na s 52 0.824777 4 C s 65 -0.648579 5 C pz 66 -0.502581 5 C s 48 -0.354286 4 C s 18 -0.314832 1 Na d 2 - + Vector 42 Occ=0.000000D+00 E= 5.875831D-01 Symmetry=a1 - MO Center= -4.0D-15, 1.3D-14, 5.2D-02, r^2= 4.8D+00 + MO Center= -4.4D-16, 7.5D-15, 5.2D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.834514 1 Na d 0 52 -0.836501 4 C s @@ -5118,9 +5387,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 51 0.599444 4 C pz 65 0.553997 5 C pz 6 0.541793 1 Na s 27 0.295924 2 O pz 41 0.295924 3 O pz 48 -0.262030 4 C s - + Vector 43 Occ=0.000000D+00 E= 6.461944D-01 Symmetry=b2 - MO Center= -1.9D-16, 1.4D-14, 5.9D-01, r^2= 1.7D+00 + MO Center= 1.7D-17, 1.1D-14, 5.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 -1.108190 4 C py 50 1.051940 4 C py @@ -5128,9 +5397,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 68 -0.276715 5 C py 22 0.251454 2 O py 36 0.251454 3 O py 76 -0.225993 6 H s 78 0.225993 7 H s 57 0.134779 4 C d -1 - + Vector 44 Occ=0.000000D+00 E= 6.652701D-01 Symmetry=b1 - MO Center= -1.1D-14, -4.5D-16, 7.7D-01, r^2= 3.3D+00 + MO Center= -3.3D-16, -1.0D-15, 7.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.667293 4 C px 49 -0.913617 4 C px @@ -5138,9 +5407,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 63 0.379610 5 C px 25 -0.203045 2 O px 39 -0.203045 3 O px 7 -0.196308 1 Na px 28 -0.052565 2 O d -2 42 0.052565 3 O d -2 - + Vector 45 Occ=0.000000D+00 E= 6.902956D-01 Symmetry=a1 - MO Center= 1.2D-14, -2.3D-14, 1.3D+00, r^2= 3.3D+00 + MO Center= 1.9D-16, -1.7D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.280995 4 C s 66 1.041118 5 C s @@ -5148,9 +5417,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 75 -0.434059 6 H s 77 -0.434059 7 H s 65 0.318780 5 C pz 16 -0.308013 1 Na d 0 10 -0.253197 1 Na s 13 -0.236439 1 Na pz - + Vector 46 Occ=0.000000D+00 E= 8.305988D-01 Symmetry=b2 - MO Center= 2.6D-17, 6.5D-15, 2.1D+00, r^2= 3.0D+00 + MO Center= -1.1D-18, 2.0D-14, 2.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.559818 5 C py 54 -2.535888 4 C py @@ -5158,9 +5427,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 64 -1.154667 5 C py 24 -1.114972 2 O s 38 1.114972 3 O s 27 -0.405891 2 O pz 41 0.405891 3 O pz 26 -0.310313 2 O py - + Vector 47 Occ=0.000000D+00 E= 9.074358D-01 Symmetry=a1 - MO Center= 1.5D-17, 6.1D-14, 9.2D-01, r^2= 4.7D+00 + MO Center= 1.1D-16, 9.9D-14, 9.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.348309 4 C s 55 -1.929762 4 C pz @@ -5168,9 +5437,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 -1.162745 4 C s 6 -1.137039 1 Na s 24 -0.930214 2 O s 38 -0.930214 3 O s 76 -0.843574 6 H s 78 -0.843574 7 H s - + Vector 48 Occ=0.000000D+00 E= 9.282719D-01 Symmetry=a1 - MO Center= 1.3D-16, 8.1D-16, 7.3D-01, r^2= 5.3D+00 + MO Center= 1.2D-17, -5.4D-13, 7.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 3.632379 4 C pz 69 1.561744 5 C pz @@ -5178,9 +5447,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 66 -0.926191 5 C s 16 0.825577 1 Na d 0 76 -0.828086 6 H s 78 -0.828086 7 H s 51 -0.681862 4 C pz 62 -0.679874 5 C s - + Vector 49 Occ=0.000000D+00 E= 9.430651D-01 Symmetry=b2 - MO Center= -2.6D-15, 2.6D-13, 6.9D-01, r^2= 5.0D+00 + MO Center= 5.1D-16, 7.4D-13, 6.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.876168 4 C py 26 0.931874 2 O py @@ -5188,9 +5457,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.838031 3 O s 68 -0.801752 5 C py 75 -0.534351 6 H s 77 0.534351 7 H s 27 0.512220 2 O pz 41 -0.512220 3 O pz - + Vector 50 Occ=0.000000D+00 E= 9.575253D-01 Symmetry=a1 - MO Center= 1.8D-15, -2.9D-13, 4.9D-01, r^2= 4.4D+00 + MO Center= 9.1D-19, -2.7D-13, 4.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.349568 4 C s 66 -2.144384 5 C s @@ -5198,9 +5467,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 62 1.092686 5 C s 24 -0.895313 2 O s 38 -0.895313 3 O s 55 -0.861486 4 C pz 76 0.606707 6 H s 78 0.606707 7 H s - + Vector 51 Occ=0.000000D+00 E= 9.868702D-01 Symmetry=a2 - MO Center= 3.3D-15, -1.6D-14, -3.0D-02, r^2= 2.7D+00 + MO Center= -5.4D-16, -2.1D-14, -3.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.812044 2 O px 39 -0.812044 3 O px @@ -5208,9 +5477,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 0.235494 1 Na d -2 70 -0.050970 5 C d -2 28 -0.032917 2 O d -2 42 -0.032917 3 O d -2 31 -0.025379 2 O d 1 45 0.025379 3 O d 1 - + Vector 52 Occ=0.000000D+00 E= 1.075472D+00 Symmetry=b2 - MO Center= -8.9D-16, 1.9D-13, 9.0D-01, r^2= 3.7D+00 + MO Center= -2.4D-16, 1.1D-13, 9.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.346418 4 C py 68 -1.701935 5 C py @@ -5218,9 +5487,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 75 -0.614394 6 H s 77 0.614394 7 H s 26 -0.481185 2 O py 40 -0.481185 3 O py 22 0.400874 2 O py 36 0.400874 3 O py - + Vector 53 Occ=0.000000D+00 E= 1.083923D+00 Symmetry=a1 - MO Center= -1.5D-16, -2.2D-13, 1.1D+00, r^2= 4.1D+00 + MO Center= -6.9D-17, -1.4D-13, 1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 6.135542 5 C s 55 -4.815588 4 C pz @@ -5228,9 +5497,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 62 -1.429834 5 C s 48 1.009422 4 C s 9 -0.985985 1 Na pz 6 -0.960832 1 Na s 26 -0.833362 2 O py 40 0.833362 3 O py - + Vector 54 Occ=0.000000D+00 E= 1.113656D+00 Symmetry=b1 - MO Center= -5.9D-17, 1.8D-14, -4.2D-02, r^2= 3.0D+00 + MO Center= -4.2D-17, 2.2D-14, -4.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.072983 2 O px 39 1.072983 3 O px @@ -5238,9 +5507,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -0.662318 3 O px 17 0.275524 1 Na d 1 7 -0.225454 1 Na px 67 0.135202 5 C px 49 0.101289 4 C px 28 -0.064809 2 O d -2 - + Vector 55 Occ=0.000000D+00 E= 1.175586D+00 Symmetry=a1 - MO Center= 5.5D-17, -3.3D-14, 1.2D-01, r^2= 3.5D+00 + MO Center= 3.6D-17, -2.7D-14, 1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.338469 4 C s 27 -1.305708 2 O pz @@ -5248,9 +5517,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.773646 1 Na s 9 -0.667680 1 Na pz 24 -0.594907 2 O s 38 -0.594907 3 O s 23 0.591168 2 O pz 37 0.591168 3 O pz - + Vector 56 Occ=0.000000D+00 E= 1.331290D+00 Symmetry=b2 - MO Center= -5.1D-17, 2.4D-14, -1.6D-01, r^2= 3.8D+00 + MO Center= -5.6D-17, 2.0D-14, -1.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.504167 2 O pz 41 -1.504167 3 O pz @@ -5258,9 +5527,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 -0.730976 1 Na d -1 23 -0.653401 2 O pz 37 0.653401 3 O pz 24 0.477586 2 O s 38 -0.477586 3 O s 68 0.477892 5 C py - + Vector 57 Occ=0.000000D+00 E= 1.378531D+00 Symmetry=b1 - MO Center= 5.4D-17, 7.1D-14, 9.6D-01, r^2= 1.6D+00 + MO Center= -6.2D-17, 7.1D-14, 9.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.607207 4 C d 1 73 -0.539393 5 C d 1 @@ -5268,9 +5537,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 -0.223568 3 O d -2 17 0.145445 1 Na d 1 63 0.115127 5 C px 49 -0.112771 4 C px 25 -0.106513 2 O px 39 -0.106513 3 O px - + Vector 58 Occ=0.000000D+00 E= 1.444262D+00 Symmetry=a2 - MO Center= 2.1D-16, -1.2D-14, 3.9D-01, r^2= 1.6D+00 + MO Center= 4.0D-17, -1.2D-14, 3.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.594297 4 C d -2 28 -0.285610 2 O d -2 @@ -5278,9 +5547,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 0.257338 2 O d 1 45 -0.257338 3 O d 1 25 0.143575 2 O px 39 -0.143575 3 O px 14 0.096400 1 Na d -2 21 0.051056 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.652259D+00 Symmetry=a2 - MO Center= 2.8D-16, 5.2D-15, 1.9D+00, r^2= 1.0D+00 + MO Center= 2.3D-16, 5.7D-15, 1.9D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.955191 5 C d -2 28 0.136976 2 O d -2 @@ -5288,9 +5557,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.102454 2 O d 1 45 0.102454 3 O d 1 21 -0.058181 2 O px 35 0.058181 3 O px 25 0.039461 2 O px 39 -0.039461 3 O px - + Vector 60 Occ=0.000000D+00 E= 1.714187D+00 Symmetry=a1 - MO Center= 1.7D-16, -1.6D-14, -5.4D-02, r^2= 3.1D+00 + MO Center= 1.4D-16, -8.5D-15, -5.4D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.262229 2 O s 38 2.262229 3 O s @@ -5298,9 +5567,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 -1.018033 3 O s 9 -0.947508 1 Na pz 6 -0.918629 1 Na s 66 -0.901644 5 C s 26 0.798977 2 O py 40 -0.798977 3 O py - + Vector 61 Occ=0.000000D+00 E= 1.762349D+00 Symmetry=a1 - MO Center= 2.8D-17, 4.0D-14, 5.5D-01, r^2= 2.1D+00 + MO Center= -2.4D-17, 6.2D-14, 5.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.656010 4 C s 24 -1.402239 2 O s @@ -5308,9 +5577,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 0.669689 2 O s 34 0.669689 3 O s 48 -0.517210 4 C s 26 -0.486281 2 O py 40 0.486281 3 O py 55 0.485301 4 C pz - + Vector 62 Occ=0.000000D+00 E= 1.835105D+00 Symmetry=b2 - MO Center= 1.4D-17, 2.5D-13, 1.0D-01, r^2= 2.0D+00 + MO Center= 9.4D-19, 2.5D-13, 1.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.566759 2 O d 0 44 -0.566759 3 O d 0 @@ -5318,9 +5587,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.338224 2 O s 38 -0.338224 3 O s 15 0.304151 1 Na d -1 8 0.281354 1 Na py 22 0.269179 2 O py 36 0.269179 3 O py - + Vector 63 Occ=0.000000D+00 E= 1.858699D+00 Symmetry=a2 - MO Center= 8.1D-16, 1.2D-11, -6.6D-02, r^2= 1.9D+00 + MO Center= 8.0D-16, 1.2D-11, -6.6D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.545834 2 O d 1 45 -0.545834 3 O d 1 @@ -5328,9 +5597,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 0.130942 1 Na d -2 25 0.091630 2 O px 39 -0.091630 3 O px 21 -0.057994 2 O px 35 0.057994 3 O px - + Vector 64 Occ=0.000000D+00 E= 1.862090D+00 Symmetry=b1 - MO Center= 8.4D-19, -1.2D-11, 2.9D-01, r^2= 2.4D+00 + MO Center= -7.7D-18, -1.2D-11, 2.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.587656 2 O d 1 45 0.587656 3 O d 1 @@ -5338,9 +5607,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 -0.244566 3 O d -2 17 0.215366 1 Na d 1 59 0.157354 4 C d 1 7 -0.144148 1 Na px 67 0.140248 5 C px 25 0.128501 2 O px - + Vector 65 Occ=0.000000D+00 E= 1.902909D+00 Symmetry=b2 - MO Center= -7.0D-16, 4.4D-14, 8.0D-02, r^2= 2.6D+00 + MO Center= -6.9D-16, 3.2D-14, 8.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.419120 4 C py 24 3.259072 2 O s @@ -5348,9 +5617,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -1.148174 2 O s 34 1.148174 3 O s 26 0.742635 2 O py 40 0.742635 3 O py 76 -0.534737 6 H s 78 0.534737 7 H s - + Vector 66 Occ=0.000000D+00 E= 1.937618D+00 Symmetry=a1 - MO Center= 1.3D-16, -1.3D-13, 3.8D-01, r^2= 2.4D+00 + MO Center= 1.3D-16, -1.2D-13, 3.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.309343 4 C pz 52 -2.075220 4 C s @@ -5358,9 +5627,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 66 -0.884038 5 C s 9 0.764259 1 Na pz 6 0.738444 1 Na s 26 0.576701 2 O py 40 -0.576701 3 O py 30 -0.499693 2 O d 0 - + Vector 67 Occ=0.000000D+00 E= 1.997518D+00 Symmetry=b2 - MO Center= 3.5D-17, 2.9D-14, 3.2D-01, r^2= 2.2D+00 + MO Center= -1.9D-17, 3.7D-14, 3.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.257988 4 C py 24 1.401304 2 O s @@ -5368,9 +5637,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 27 0.619432 2 O pz 41 -0.619432 3 O pz 32 0.459824 2 O d 2 46 -0.459824 3 O d 2 57 -0.423216 4 C d -1 71 0.421393 5 C d -1 - + Vector 68 Occ=0.000000D+00 E= 2.034542D+00 Symmetry=a1 - MO Center= 6.9D-17, -1.8D-13, 1.3D+00, r^2= 2.2D+00 + MO Center= 8.5D-17, -2.0D-13, 1.3D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.665663 5 C s 55 -1.050762 4 C pz @@ -5378,9 +5647,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.596811 3 O s 69 -0.454869 5 C pz 75 -0.447143 6 H s 77 -0.447143 7 H s 62 -0.442586 5 C s 60 -0.302933 4 C d 2 - + Vector 69 Occ=0.000000D+00 E= 2.070253D+00 Symmetry=b1 - MO Center= 8.6D-18, -2.7D-14, 7.8D-01, r^2= 2.3D+00 + MO Center= 4.2D-17, -2.7D-14, 7.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.669551 5 C d 1 53 -0.589814 4 C px @@ -5388,9 +5657,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 0.379980 2 O d -2 42 -0.379980 3 O d -2 25 0.309681 2 O px 39 0.309681 3 O px 67 0.269583 5 C px 49 -0.239578 4 C px - + Vector 70 Occ=0.000000D+00 E= 2.115357D+00 Symmetry=b2 - MO Center= 2.7D-18, 2.5D-14, 1.4D+00, r^2= 2.4D+00 + MO Center= -3.0D-17, 2.9D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.082024 4 C py 24 1.567081 2 O s @@ -5398,9 +5667,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 71 -0.766255 5 C d -1 75 -0.640643 6 H s 77 0.640643 7 H s 20 -0.503019 2 O s 34 0.503019 3 O s 27 0.470794 2 O pz - + Vector 71 Occ=0.000000D+00 E= 2.187323D+00 Symmetry=a1 - MO Center= 6.3D-17, -5.3D-14, 1.2D+00, r^2= 2.0D+00 + MO Center= 6.2D-17, -6.3D-14, 1.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.490361 4 C pz 66 -0.893733 5 C s @@ -5408,9 +5677,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 0.603325 3 O s 72 -0.593004 5 C d 0 74 -0.547503 5 C d 2 60 0.520768 4 C d 2 48 0.346011 4 C s 51 0.337069 4 C pz - + Vector 72 Occ=0.000000D+00 E= 2.455413D+00 Symmetry=a1 - MO Center= 2.8D-16, -4.5D-17, 1.1D+00, r^2= 1.8D+00 + MO Center= 2.8D-16, -2.0D-15, 1.1D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 2.916224 5 C s 52 -2.523025 4 C s @@ -5418,9 +5687,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 72 0.845470 5 C d 0 60 0.646535 4 C d 2 58 -0.528531 4 C d 0 48 0.463972 4 C s 51 -0.381398 4 C pz 65 -0.342150 5 C pz - + Vector 73 Occ=0.000000D+00 E= 2.499435D+00 Symmetry=b1 - MO Center= -1.8D-16, -3.5D-14, 4.5D-01, r^2= 1.7D+00 + MO Center= -1.7D-16, -3.6D-14, 4.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.889502 4 C d 1 28 -0.606959 2 O d -2 @@ -5428,18 +5697,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 -0.306321 2 O px 39 -0.306321 3 O px 53 0.236542 4 C px 49 0.207385 4 C px 17 -0.076483 1 Na d 1 7 0.068169 1 Na px - + Vector 74 Occ=0.000000D+00 E= 2.672148D+00 Symmetry=a2 - MO Center= 8.6D-17, -2.1D-15, 3.0D-01, r^2= 1.6D+00 + MO Center= 6.1D-17, -2.9D-15, 3.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.045574 4 C d -2 28 0.550059 2 O d -2 42 0.550059 3 O d -2 31 -0.427255 2 O d 1 45 0.427255 3 O d 1 25 0.255775 2 O px 39 -0.255775 3 O px 70 -0.104522 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.821084D+00 Symmetry=b2 - MO Center= 5.5D-16, 1.5D-13, 5.3D-01, r^2= 2.0D+00 + MO Center= -1.1D-17, 1.5D-13, 5.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.278055 2 O s 38 -2.278055 3 O s @@ -5447,9 +5716,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.923497 3 O pz 50 0.850877 4 C py 20 -0.836402 2 O s 34 0.836402 3 O s 26 0.810045 2 O py 40 0.810045 3 O py - + Vector 76 Occ=0.000000D+00 E= 2.948429D+00 Symmetry=a1 - MO Center= -1.1D-17, -5.6D-13, 1.5D-01, r^2= 2.2D+00 + MO Center= -1.0D-17, -1.7D-13, 1.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -2.681007 4 C s 24 2.533525 2 O s @@ -5457,9 +5726,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 1.464733 2 O py 40 -1.464733 3 O py 48 -1.406308 4 C s 32 -0.724101 2 O d 2 46 -0.724101 3 O d 2 20 -0.705729 2 O s - + Vector 77 Occ=0.000000D+00 E= 3.006005D+00 Symmetry=b2 - MO Center= -4.0D-16, 3.3D-13, 4.5D-01, r^2= 2.1D+00 + MO Center= 6.1D-17, -5.5D-14, 4.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.935191 2 O s 38 -1.935191 3 O s @@ -5467,9 +5736,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 57 -1.157156 4 C d -1 26 0.939085 2 O py 40 0.939085 3 O py 32 -0.622728 2 O d 2 46 0.622728 3 O d 2 27 0.576630 2 O pz - + Vector 78 Occ=0.000000D+00 E= 3.118930D+00 Symmetry=a1 - MO Center= -2.9D-17, 5.6D-14, 3.4D-01, r^2= 1.8D+00 + MO Center= -3.0D-17, 4.6D-14, 3.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.149152 4 C s 58 -0.996060 4 C d 0 @@ -5477,70 +5746,70 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.792062 3 O s 29 -0.749764 2 O d -1 43 0.749764 3 O d -1 48 0.638272 4 C s 27 -0.634738 2 O pz 41 -0.634738 3 O pz - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-3.843700D+01 Symmetry=a1 - MO Center= -1.1D-23, 3.3D-21, -1.9D+00, r^2= 7.7D-03 + MO Center= -1.1D-23, 7.5D-21, -1.9D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997728 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909313D+01 Symmetry=b2 - MO Center= 1.2D-17, 2.8D-10, -2.3D-02, r^2= 1.3D+00 + MO Center= -7.0D-18, 2.2D-11, -2.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703720 2 O s 33 -0.703720 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909305D+01 Symmetry=a1 - MO Center= 1.2D-20, -2.8D-10, -2.3D-02, r^2= 1.3D+00 + MO Center= -1.1D-20, -2.2D-11, -2.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703684 2 O s 33 0.703684 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027856D+01 Symmetry=a1 - MO Center= 3.5D-20, -1.3D-17, 5.8D-01, r^2= 2.8D-02 + MO Center= 6.3D-20, -1.9D-17, 5.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995137 4 C s 48 0.036908 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.018281D+01 Symmetry=a1 - MO Center= 7.2D-21, -6.4D-18, 2.1D+00, r^2= 2.8D-02 + MO Center= 3.1D-21, -5.2D-19, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.995211 5 C s 62 0.033819 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.176945D+00 Symmetry=a1 - MO Center= 1.4D-17, 2.6D-18, -1.9D+00, r^2= 2.1D-01 + MO Center= -2.6D-17, -1.3D-19, -1.9D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026590 1 Na s 1 -0.246106 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.111672D+00 Symmetry=a1 - MO Center= 3.3D-16, -1.2D-15, -1.8D+00, r^2= 4.1D-01 + MO Center= 8.0D-16, 1.1D-15, -1.8D+00, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.972178 1 Na pz 24 0.056022 2 O s 38 0.056022 3 O s 20 0.051235 2 O s 34 0.051235 3 O s 48 0.042527 4 C s 19 -0.025176 2 O s 33 -0.025176 3 O s - + Vector 8 Occ=1.000000D+00 E=-1.109659D+00 Symmetry=b1 - MO Center= -4.2D-16, -9.7D-18, -1.9D+00, r^2= 2.4D-01 + MO Center= -5.7D-16, 5.5D-18, -1.9D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.995899 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.108705D+00 Symmetry=b2 - MO Center= 6.6D-17, 4.2D-16, -1.9D+00, r^2= 2.5D-01 + MO Center= -6.9D-29, -5.7D-16, -1.9D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.994015 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.026652D+00 Symmetry=a1 - MO Center= -7.0D-17, -1.2D-14, 8.5D-02, r^2= 1.2D+00 + MO Center= 2.4D-17, 1.3D-14, 8.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.275599 2 O s 34 0.275599 3 O s @@ -5548,9 +5817,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 0.257801 4 C s 5 -0.212434 1 Na pz 47 -0.133992 4 C s 19 -0.127971 2 O s 33 -0.127971 3 O s 22 0.099795 2 O py - + Vector 11 Occ=1.000000D+00 E=-9.338813D-01 Symmetry=b2 - MO Center= 5.2D-16, 1.3D-14, 1.3D-01, r^2= 1.3D+00 + MO Center= -2.6D-16, -1.5D-14, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.334218 2 O s 38 -0.334218 3 O s @@ -5558,9 +5827,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 -0.261789 4 C py 19 -0.151328 2 O s 33 0.151328 3 O s 22 0.077726 2 O py 36 0.077726 3 O py 4 0.056973 1 Na py - + Vector 12 Occ=1.000000D+00 E=-6.818496D-01 Symmetry=a1 - MO Center= 3.9D-16, 1.9D-15, 1.7D+00, r^2= 1.4D+00 + MO Center= 1.5D-16, 1.8D-15, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.356360 5 C s 66 0.310421 5 C s @@ -5568,9 +5837,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 0.140577 4 C s 75 0.126611 6 H s 77 0.126611 7 H s 24 -0.116911 2 O s 38 -0.116911 3 O s 52 0.109350 4 C s - + Vector 13 Occ=1.000000D+00 E=-5.045524D-01 Symmetry=a1 - MO Center= -1.1D-16, -1.0D-15, 1.2D+00, r^2= 2.8D+00 + MO Center= 7.0D-17, 2.5D-15, 1.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.288631 5 C pz 48 0.269952 4 C s @@ -5578,9 +5847,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.227375 3 O s 20 -0.144941 2 O s 22 0.144971 2 O py 34 -0.144941 3 O s 36 -0.144971 3 O py 75 -0.142006 6 H s - + Vector 14 Occ=1.000000D+00 E=-4.381955D-01 Symmetry=b2 - MO Center= 1.1D-30, -1.0D-15, 1.2D+00, r^2= 2.9D+00 + MO Center= -1.8D-16, 1.6D-14, 1.2D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.336723 5 C py 50 0.242199 4 C py @@ -5588,9 +5857,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.180850 2 O s 38 -0.180850 3 O s 75 -0.173265 6 H s 77 0.173265 7 H s 68 0.144544 5 C py 22 -0.142915 2 O py - + Vector 15 Occ=1.000000D+00 E=-4.347984D-01 Symmetry=a1 - MO Center= -3.2D-16, 4.9D-15, 5.7D-01, r^2= 2.4D+00 + MO Center= -5.5D-17, -1.9D-14, 5.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.347894 4 C pz 22 -0.298148 2 O py @@ -5598,9 +5867,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.199803 2 O s 38 0.199803 3 O s 26 -0.174254 2 O py 40 0.174254 3 O py 69 -0.124740 5 C pz 20 0.109417 2 O s - + Vector 16 Occ=1.000000D+00 E=-3.966559D-01 Symmetry=b1 - MO Center= 3.7D-16, 4.3D-15, 2.8D-01, r^2= 1.5D+00 + MO Center= -2.5D-16, -2.8D-15, 2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.382746 4 C px 21 0.311812 2 O px @@ -5608,9 +5877,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 0.194394 2 O px 39 0.194394 3 O px 63 0.085706 5 C px 67 0.047682 5 C px 7 0.025066 1 Na px - + Vector 17 Occ=1.000000D+00 E=-3.864432D-01 Symmetry=b2 - MO Center= 1.2D-15, -2.5D-15, 1.0D+00, r^2= 3.2D+00 + MO Center= -6.7D-16, -1.3D-15, 1.0D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.294305 5 C py 50 0.276154 4 C py @@ -5618,9 +5887,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 75 0.178602 6 H s 77 -0.178602 7 H s 23 -0.176344 2 O pz 37 0.176344 3 O pz 76 0.175446 6 H s 78 -0.175446 7 H s - + Vector 18 Occ=1.000000D+00 E=-2.619821D-01 Symmetry=a1 - MO Center= -1.2D-16, -7.7D-16, 2.2D-01, r^2= 2.3D+00 + MO Center= -2.6D-16, 1.1D-14, 2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.402527 2 O pz 37 0.402527 3 O pz @@ -5628,17 +5897,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 65 0.240299 5 C pz 66 -0.225464 5 C s 6 -0.189302 1 Na s 51 -0.148243 4 C pz 69 0.107861 5 C pz 76 0.096998 6 H s - + Vector 19 Occ=1.000000D+00 E=-2.503680D-01 Symmetry=a2 - MO Center= -4.2D-15, -3.6D-15, -1.2D-02, r^2= 1.8D+00 + MO Center= 7.3D-16, 3.2D-15, -1.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.452068 2 O px 35 -0.452068 3 O px 25 0.361040 2 O px 39 -0.361040 3 O px 56 -0.042664 4 C d -2 - + Vector 20 Occ=1.000000D+00 E=-2.427762D-01 Symmetry=b2 - MO Center= 1.7D-15, -3.0D-15, 7.9D-02, r^2= 2.1D+00 + MO Center= 3.1D-16, -1.2D-14, 7.9D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.333066 2 O pz 37 0.333066 3 O pz @@ -5646,9 +5915,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 0.262110 2 O py 40 0.262110 3 O py 27 -0.226539 2 O pz 41 0.226539 3 O pz 54 0.149494 4 C py 64 -0.073359 5 C py - + Vector 21 Occ=0.000000D+00 E=-8.955222D-02 Symmetry=b1 - MO Center= 2.8D-14, -5.4D-16, 1.5D+00, r^2= 2.1D+00 + MO Center= 4.1D-17, -2.1D-15, 1.5D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.492251 5 C px 63 0.453291 5 C px @@ -5656,9 +5925,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 -0.180922 2 O px 39 -0.180922 3 O px 49 0.160302 4 C px 53 0.103505 4 C px 7 -0.085867 1 Na px 59 -0.034699 4 C d 1 - + Vector 22 Occ=0.000000D+00 E=-2.977825D-03 Symmetry=a1 - MO Center= -1.6D-14, 1.3D-14, -2.3D+00, r^2= 9.1D+00 + MO Center= 2.2D-14, 1.3D-14, -2.3D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.159007 1 Na s 2 -0.196436 1 Na s @@ -5666,17 +5935,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.130482 3 O s 6 -0.113099 1 Na s 9 -0.112641 1 Na pz 23 0.067454 2 O pz 37 0.067454 3 O pz 20 -0.059374 2 O s - + Vector 23 Occ=0.000000D+00 E= 2.888059D-02 Symmetry=b1 - MO Center= -2.2D-15, 9.8D-16, -1.9D+00, r^2= 1.4D+01 + MO Center= -1.4D-14, 5.0D-16, -1.9D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.032196 1 Na px 49 -0.134189 4 C px 53 -0.130399 4 C px 3 -0.057036 1 Na px 67 0.055203 5 C px 7 -0.039482 1 Na px - + Vector 24 Occ=0.000000D+00 E= 2.939366D-02 Symmetry=b2 - MO Center= 3.6D-16, -4.2D-14, -2.0D+00, r^2= 1.5D+01 + MO Center= -3.5D-16, -1.1D-14, -2.0D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.092783 1 Na py 24 0.112484 2 O s @@ -5684,9 +5953,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 -0.053222 2 O py 40 -0.053222 3 O py 50 0.052882 4 C py 22 -0.050381 2 O py 36 -0.050381 3 O py 20 0.048762 2 O s - + Vector 25 Occ=0.000000D+00 E= 3.548531D-02 Symmetry=a1 - MO Center= -1.1D-14, 2.7D-14, -1.5D+00, r^2= 1.6D+01 + MO Center= -8.8D-15, -2.5D-15, -1.5D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.231633 1 Na pz 10 0.484431 1 Na s @@ -5694,9 +5963,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 66 -0.247157 5 C s 24 -0.174297 2 O s 38 -0.174297 3 O s 55 -0.133554 4 C pz 69 -0.091795 5 C pz 76 0.078679 6 H s - + Vector 26 Occ=0.000000D+00 E= 1.057927D-01 Symmetry=b1 - MO Center= 8.9D-15, -1.6D-16, 7.3D-01, r^2= 2.7D+00 + MO Center= -2.3D-15, 1.2D-15, 7.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.627099 4 C px 49 0.559638 4 C px @@ -5704,9 +5973,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.330235 3 O px 21 -0.277157 2 O px 35 -0.277157 3 O px 63 -0.267667 5 C px 11 0.230610 1 Na px 7 -0.156972 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.343975D-01 Symmetry=a1 - MO Center= -4.3D-15, 1.4D-14, -3.0D+00, r^2= 9.2D+00 + MO Center= 2.7D-15, 6.2D-16, -3.0D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.948365 1 Na s 10 -1.684767 1 Na s @@ -5714,9 +5983,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 66 0.118771 5 C s 5 0.086474 1 Na pz 52 0.084573 4 C s 23 0.073462 2 O pz 37 0.073462 3 O pz 27 0.071836 2 O pz - + Vector 28 Occ=0.000000D+00 E= 1.615243D-01 Symmetry=a1 - MO Center= 2.1D-15, -4.3D-14, 2.4D+00, r^2= 4.7D+00 + MO Center= 3.8D-17, -4.1D-17, 2.4D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.722571 5 C s 76 -1.432732 6 H s @@ -5724,9 +5993,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 10 0.300012 1 Na s 65 0.259027 5 C pz 13 0.217458 1 Na pz 62 0.175499 5 C s 9 0.173320 1 Na pz 55 0.135661 4 C pz - + Vector 29 Occ=0.000000D+00 E= 1.708482D-01 Symmetry=b2 - MO Center= 3.4D-16, 2.8D-14, 8.0D-01, r^2= 9.6D+00 + MO Center= -3.2D-16, 3.2D-15, 8.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.232002 6 H s 78 -1.232002 7 H s @@ -5734,9 +6003,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.502798 1 Na py 64 0.324645 5 C py 54 -0.162386 4 C py 4 -0.139578 1 Na py 50 0.106302 4 C py 24 0.080579 2 O s - + Vector 30 Occ=0.000000D+00 E= 1.791256D-01 Symmetry=b1 - MO Center= -6.0D-15, 2.8D-16, -1.9D+00, r^2= 7.7D+00 + MO Center= 2.4D-16, 1.1D-16, -1.9D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.384667 1 Na px 11 -0.857051 1 Na px @@ -5744,9 +6013,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.108136 3 O px 21 -0.099498 2 O px 35 -0.099498 3 O px 53 0.055986 4 C px 63 0.040941 5 C px 49 0.029783 4 C px - + Vector 31 Occ=0.000000D+00 E= 2.037077D-01 Symmetry=b2 - MO Center= -3.6D-18, 1.3D-15, -3.1D-01, r^2= 1.1D+01 + MO Center= -3.7D-16, 2.5D-15, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.147773 1 Na py 76 -1.064467 6 H s @@ -5754,9 +6023,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.679693 1 Na py 64 -0.285512 5 C py 4 -0.169018 1 Na py 24 0.166603 2 O s 38 -0.166603 3 O s 54 0.151630 4 C py - + Vector 32 Occ=0.000000D+00 E= 2.377499D-01 Symmetry=a1 - MO Center= 3.8D-15, -7.2D-15, -8.7D-01, r^2= 8.2D+00 + MO Center= -3.4D-16, -1.2D-14, -8.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.535012 1 Na pz 66 -1.315928 5 C s @@ -5764,9 +6033,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 0.888540 4 C pz 69 0.843534 5 C pz 13 -0.751976 1 Na pz 10 -0.589112 1 Na s 24 -0.372719 2 O s 38 -0.372719 3 O s - + Vector 33 Occ=0.000000D+00 E= 2.886067D-01 Symmetry=a1 - MO Center= -2.0D-15, -1.1D-16, 9.8D-01, r^2= 5.2D+00 + MO Center= -6.6D-17, -5.3D-16, 9.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.934221 4 C s 69 1.932147 5 C pz @@ -5774,9 +6043,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.673715 1 Na pz 6 -0.445617 1 Na s 27 -0.366501 2 O pz 41 -0.366501 3 O pz 76 -0.341458 6 H s 78 -0.341458 7 H s - + Vector 34 Occ=0.000000D+00 E= 3.786102D-01 Symmetry=a1 - MO Center= -3.8D-16, -1.8D-13, -1.4D-01, r^2= 3.7D+00 + MO Center= -4.6D-17, -1.3D-13, -1.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.929530 4 C pz 52 -1.549949 4 C s @@ -5784,9 +6053,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 66 -0.982699 5 C s 69 0.948111 5 C pz 26 0.772212 2 O py 40 -0.772212 3 O py 51 0.407542 4 C pz 9 0.336853 1 Na pz - + Vector 35 Occ=0.000000D+00 E= 3.870243D-01 Symmetry=b2 - MO Center= 5.4D-18, 1.9D-13, 6.7D-01, r^2= 4.6D+00 + MO Center= 6.9D-18, 1.4D-13, 6.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.632970 4 C py 24 1.593674 2 O s @@ -5794,17 +6063,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 76 -0.792857 6 H s 78 0.792857 7 H s 26 0.493062 2 O py 40 0.493062 3 O py 27 0.470556 2 O pz 41 -0.470556 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.154609D-01 Symmetry=a2 - MO Center= -1.5D-16, -9.4D-16, -1.9D+00, r^2= 2.8D+00 + MO Center= 6.8D-16, 6.7D-16, -1.9D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.000283 1 Na d -2 21 0.100750 2 O px 35 -0.100750 3 O px 25 0.035054 2 O px 39 -0.035054 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.223262D-01 Symmetry=b1 - MO Center= -2.6D-15, 4.8D-15, -1.8D+00, r^2= 3.1D+00 + MO Center= -5.9D-15, 4.0D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.970005 1 Na d 1 53 -0.252198 4 C px @@ -5812,9 +6081,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 0.141445 3 O px 25 0.121415 2 O px 39 0.121415 3 O px 67 0.053348 5 C px 31 -0.028601 2 O d 1 45 -0.028601 3 O d 1 - + Vector 38 Occ=0.000000D+00 E= 4.238645D-01 Symmetry=a1 - MO Center= 1.8D-15, -6.8D-15, -1.5D+00, r^2= 4.3D+00 + MO Center= 6.5D-15, -9.7D-15, -1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.919423 1 Na d 2 55 0.889693 4 C pz @@ -5822,9 +6091,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.413590 2 O s 38 0.413590 3 O s 26 0.288237 2 O py 40 -0.288237 3 O py 51 0.271511 4 C pz 16 0.244786 1 Na d 0 - + Vector 39 Occ=0.000000D+00 E= 5.521790D-01 Symmetry=b2 - MO Center= -1.6D-16, -2.7D-14, -1.5D+00, r^2= 4.2D+00 + MO Center= 2.5D-16, -3.0D-14, -1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.233598 1 Na d -1 54 -1.008026 4 C py @@ -5832,9 +6101,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.447654 3 O pz 23 -0.238658 2 O pz 37 0.238658 3 O pz 76 0.213792 6 H s 78 -0.213792 7 H s 24 -0.168255 2 O s - + Vector 40 Occ=0.000000D+00 E= 5.785956D-01 Symmetry=a1 - MO Center= -1.8D-15, 3.8D-14, -5.9D-01, r^2= 5.8D+00 + MO Center= -1.5D-16, 4.7D-14, -5.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.170441 1 Na pz 16 1.119667 1 Na d 0 @@ -5842,9 +6111,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 0.894888 4 C pz 66 -0.463565 5 C s 48 -0.427880 4 C s 52 0.408884 4 C s 65 -0.380878 5 C pz 18 -0.376062 1 Na d 2 - + Vector 41 Occ=0.000000D+00 E= 5.916219D-01 Symmetry=b1 - MO Center= -5.7D-16, -1.6D-16, 1.4D+00, r^2= 2.8D+00 + MO Center= -2.6D-16, -1.9D-16, 1.4D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.890168 5 C px 67 -0.698662 5 C px @@ -5852,9 +6121,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.206649 1 Na d 1 11 0.145949 1 Na px 25 0.059641 2 O px 39 0.059641 3 O px 21 0.058198 2 O px 35 0.058198 3 O px - + Vector 42 Occ=0.000000D+00 E= 5.963397D-01 Symmetry=a1 - MO Center= 1.0D-14, 6.4D-15, 1.3D+00, r^2= 3.5D+00 + MO Center= -2.4D-17, 8.7D-15, 1.3D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.294604 5 C pz 52 0.981479 4 C s @@ -5862,9 +6131,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 0.501387 4 C pz 16 -0.415952 1 Na d 0 9 -0.260933 1 Na pz 75 -0.257733 6 H s 77 -0.257733 7 H s 27 -0.185977 2 O pz - + Vector 43 Occ=0.000000D+00 E= 6.462569D-01 Symmetry=b2 - MO Center= -6.7D-17, 6.8D-15, 5.9D-01, r^2= 1.7D+00 + MO Center= -9.6D-17, 8.1D-15, 5.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 -1.142810 4 C py 50 1.052402 4 C py @@ -5872,9 +6141,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 0.252142 2 O py 36 0.252142 3 O py 68 -0.243100 5 C py 76 -0.210182 6 H s 78 0.210182 7 H s 57 0.135529 4 C d -1 - + Vector 44 Occ=0.000000D+00 E= 6.791898D-01 Symmetry=b1 - MO Center= -1.0D-14, -2.6D-16, 1.2D+00, r^2= 3.4D+00 + MO Center= -1.6D-16, -4.0D-16, 1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.545176 4 C px 67 -1.117185 5 C px @@ -5882,9 +6151,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 0.348633 1 Na d 1 7 -0.197740 1 Na px 25 -0.197539 2 O px 39 -0.197539 3 O px 59 -0.048063 4 C d 1 28 -0.045188 2 O d -2 - + Vector 45 Occ=0.000000D+00 E= 7.048076D-01 Symmetry=a1 - MO Center= 4.6D-17, -1.5D-14, 1.3D+00, r^2= 3.3D+00 + MO Center= 4.6D-17, -2.3D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.489125 4 C s 48 -0.991483 4 C s @@ -5892,9 +6161,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 75 -0.444141 6 H s 77 -0.444141 7 H s 16 -0.328995 1 Na d 0 65 0.291353 5 C pz 10 -0.252388 1 Na s 13 -0.230623 1 Na pz - + Vector 46 Occ=0.000000D+00 E= 8.403626D-01 Symmetry=b2 - MO Center= 8.4D-17, 1.5D-14, 2.1D+00, r^2= 2.9D+00 + MO Center= -1.9D-17, 4.1D-15, 2.1D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.531363 5 C py 54 -2.494234 4 C py @@ -5902,9 +6171,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 64 -1.162552 5 C py 24 -1.096040 2 O s 38 1.096040 3 O s 27 -0.404847 2 O pz 41 0.404847 3 O pz 26 -0.307949 2 O py - + Vector 47 Occ=0.000000D+00 E= 9.109657D-01 Symmetry=a1 - MO Center= 1.8D-15, 5.3D-14, 4.7D-01, r^2= 4.8D+00 + MO Center= 1.0D-16, 5.4D-14, 4.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.361349 4 C s 55 -2.556814 4 C pz @@ -5912,9 +6181,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 66 1.261101 5 C s 48 -1.171922 4 C s 24 -1.035602 2 O s 38 -1.035602 3 O s 16 -0.920817 1 Na d 0 76 -0.651953 6 H s - + Vector 48 Occ=0.000000D+00 E= 9.349876D-01 Symmetry=a1 - MO Center= -1.1D-17, -1.4D-14, 9.7D-01, r^2= 5.0D+00 + MO Center= 7.1D-18, 8.5D-16, 9.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 3.155032 4 C pz 69 1.675332 5 C pz @@ -5922,9 +6191,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 1.029765 1 Na s 9 1.011369 1 Na pz 76 -0.833824 6 H s 78 -0.833824 7 H s 16 0.640217 1 Na d 0 51 -0.626620 4 C pz - + Vector 49 Occ=0.000000D+00 E= 9.442580D-01 Symmetry=b2 - MO Center= -3.0D-16, 2.7D-13, 6.8D-01, r^2= 5.0D+00 + MO Center= 1.2D-16, 1.9D-13, 6.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.880975 4 C py 26 0.935983 2 O py @@ -5932,9 +6201,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.843749 3 O s 68 -0.811106 5 C py 75 -0.532053 6 H s 77 0.532053 7 H s 27 0.515285 2 O pz 41 -0.515285 3 O pz - + Vector 50 Occ=0.000000D+00 E= 9.662682D-01 Symmetry=a1 - MO Center= 5.9D-17, -2.8D-13, 6.1D-01, r^2= 4.6D+00 + MO Center= 6.4D-17, -2.0D-13, 6.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.875696 4 C s 55 -1.623218 4 C pz @@ -5942,9 +6211,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 40 1.185720 3 O py 62 1.108873 5 C s 24 -0.935310 2 O s 38 -0.935310 3 O s 76 0.710097 6 H s 78 0.710097 7 H s - + Vector 51 Occ=0.000000D+00 E= 9.941566D-01 Symmetry=a2 - MO Center= 1.4D-15, -1.4D-14, -3.1D-02, r^2= 2.7D+00 + MO Center= 5.0D-16, -2.0D-14, -3.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.810281 2 O px 39 -0.810281 3 O px @@ -5952,9 +6221,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 0.233274 1 Na d -2 70 -0.045503 5 C d -2 28 -0.033398 2 O d -2 42 -0.033398 3 O d -2 56 0.025883 4 C d -2 31 -0.025217 2 O d 1 - + Vector 52 Occ=0.000000D+00 E= 1.077419D+00 Symmetry=b2 - MO Center= -3.7D-16, -2.1D-14, 9.1D-01, r^2= 3.7D+00 + MO Center= -6.3D-16, 8.9D-14, 9.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.367556 4 C py 68 -1.724534 5 C py @@ -5962,9 +6231,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 75 -0.614912 6 H s 77 0.614912 7 H s 26 -0.475976 2 O py 40 -0.475976 3 O py 22 0.400291 2 O py 36 0.400291 3 O py - + Vector 53 Occ=0.000000D+00 E= 1.097923D+00 Symmetry=a1 - MO Center= -2.3D-19, -1.2D-14, 1.3D+00, r^2= 3.9D+00 + MO Center= 8.3D-17, -1.2D-13, 1.3D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 6.257697 5 C s 55 -4.645901 4 C pz @@ -5972,9 +6241,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 62 -1.543389 5 C s 48 0.995783 4 C s 9 -0.939073 1 Na pz 6 -0.923659 1 Na s 26 -0.755662 2 O py 40 0.755662 3 O py - + Vector 54 Occ=0.000000D+00 E= 1.121319D+00 Symmetry=b1 - MO Center= -3.7D-17, 1.5D-14, -4.5D-02, r^2= 3.0D+00 + MO Center= -7.2D-17, 2.2D-14, -4.5D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.073041 2 O px 39 1.073041 3 O px @@ -5982,9 +6251,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -0.664694 3 O px 17 0.271295 1 Na d 1 7 -0.223502 1 Na px 67 0.133017 5 C px 49 0.102517 4 C px 28 -0.066943 2 O d -2 - + Vector 55 Occ=0.000000D+00 E= 1.179399D+00 Symmetry=a1 - MO Center= 4.1D-17, -1.2D-14, 1.1D-01, r^2= 3.5D+00 + MO Center= 7.3D-17, -1.0D-14, 1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.323870 4 C s 27 -1.308431 2 O pz @@ -5992,9 +6261,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.779232 1 Na s 9 -0.673984 1 Na pz 23 0.592593 2 O pz 37 0.592593 3 O pz 24 -0.588779 2 O s 38 -0.588779 3 O s - + Vector 56 Occ=0.000000D+00 E= 1.333375D+00 Symmetry=b2 - MO Center= -4.3D-17, 1.2D-14, -1.6D-01, r^2= 3.8D+00 + MO Center= 2.6D-18, 1.1D-14, -1.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.501871 2 O pz 41 -1.501871 3 O pz @@ -6002,9 +6271,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 -0.729242 1 Na d -1 23 -0.653288 2 O pz 37 0.653288 3 O pz 68 0.497337 5 C py 24 0.474737 2 O s 38 -0.474737 3 O s - + Vector 57 Occ=0.000000D+00 E= 1.401659D+00 Symmetry=b1 - MO Center= 2.2D-17, 9.9D-14, 9.1D-01, r^2= 1.6D+00 + MO Center= 3.0D-17, 9.7D-14, 9.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.627944 4 C d 1 73 -0.502772 5 C d 1 @@ -6012,9 +6281,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 -0.233717 3 O d -2 17 0.150538 1 Na d 1 63 0.122618 5 C px 49 -0.113915 4 C px 7 -0.079249 1 Na px 25 -0.079025 2 O px - + Vector 58 Occ=0.000000D+00 E= 1.449134D+00 Symmetry=a2 - MO Center= 7.3D-18, -3.9D-14, 3.3D-01, r^2= 1.5D+00 + MO Center= 9.9D-17, -3.6D-14, 3.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.604075 4 C d -2 28 -0.291428 2 O d -2 @@ -6022,9 +6291,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 -0.262407 3 O d 1 70 0.212769 5 C d -2 25 0.140178 2 O px 39 -0.140178 3 O px 14 0.096185 1 Na d -2 21 0.057421 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.711434D+00 Symmetry=a2 - MO Center= 9.1D-17, 4.4D-15, 1.9D+00, r^2= 9.1D-01 + MO Center= 9.8D-17, 4.5D-15, 1.9D+00, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.970706 5 C d -2 28 0.124625 2 O d -2 @@ -6032,9 +6301,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 0.082596 3 O d 1 56 -0.069011 4 C d -2 21 -0.051995 2 O px 35 0.051995 3 O px 25 0.046461 2 O px 39 -0.046461 3 O px - + Vector 60 Occ=0.000000D+00 E= 1.723947D+00 Symmetry=a1 - MO Center= 8.1D-17, 1.3D-14, -1.6D-01, r^2= 3.0D+00 + MO Center= 1.2D-16, -3.2D-14, -1.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.456360 2 O s 38 2.456360 3 O s @@ -6042,9 +6311,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 -1.102362 3 O s 9 -0.941042 1 Na pz 66 -0.924220 5 C s 6 -0.915840 1 Na s 26 0.872274 2 O py 40 -0.872274 3 O py - + Vector 61 Occ=0.000000D+00 E= 1.770512D+00 Symmetry=a1 - MO Center= -2.1D-17, 6.5D-14, 6.0D-01, r^2= 2.0D+00 + MO Center= 1.1D-17, 7.9D-14, 6.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.642281 4 C s 66 -1.207207 5 C s @@ -6052,9 +6321,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 0.793977 4 C pz 48 -0.580316 4 C s 20 0.535108 2 O s 34 0.535108 3 O s 27 -0.411235 2 O pz 41 -0.411235 3 O pz - + Vector 62 Occ=0.000000D+00 E= 1.836700D+00 Symmetry=b2 - MO Center= 1.0D-17, 2.3D-13, 1.1D-01, r^2= 2.0D+00 + MO Center= 2.3D-17, 2.4D-13, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565049 2 O d 0 44 -0.565049 3 O d 0 @@ -6062,9 +6331,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.375014 2 O s 38 -0.375014 3 O s 15 0.302821 1 Na d -1 8 0.279659 1 Na py 22 0.272013 2 O py 36 0.272013 3 O py - + Vector 63 Occ=0.000000D+00 E= 1.863342D+00 Symmetry=a2 - MO Center= 8.3D-16, 3.1D-12, -6.5D-02, r^2= 1.9D+00 + MO Center= 7.3D-16, 3.1D-12, -6.5D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.546506 2 O d 1 45 -0.546506 3 O d 1 @@ -6072,9 +6341,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 0.130673 1 Na d -2 25 0.091338 2 O px 39 -0.091338 3 O px 21 -0.057887 2 O px 35 0.057887 3 O px 70 -0.028346 5 C d -2 - + Vector 64 Occ=0.000000D+00 E= 1.876520D+00 Symmetry=b1 - MO Center= -3.8D-17, -3.1D-12, 2.4D-01, r^2= 2.4D+00 + MO Center= -3.6D-18, -3.1D-12, 2.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.614394 2 O d 1 45 0.614394 3 O d 1 @@ -6082,9 +6351,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 -0.218872 3 O d -2 17 0.213813 1 Na d 1 7 -0.144201 1 Na px 67 0.121708 5 C px 59 0.112888 4 C d 1 25 0.109009 2 O px - + Vector 65 Occ=0.000000D+00 E= 1.904819D+00 Symmetry=b2 - MO Center= -7.2D-16, 6.5D-14, 7.8D-02, r^2= 2.5D+00 + MO Center= -7.0D-16, 3.7D-14, 7.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.407331 4 C py 24 3.249152 2 O s @@ -6092,9 +6361,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -1.146959 2 O s 34 1.146959 3 O s 26 0.741486 2 O py 40 0.741486 3 O py 76 -0.535249 6 H s 78 0.535249 7 H s - + Vector 66 Occ=0.000000D+00 E= 1.943248D+00 Symmetry=a1 - MO Center= 9.0D-17, -1.8D-13, 3.3D-01, r^2= 2.3D+00 + MO Center= 1.4D-16, -8.9D-14, 3.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 -2.238559 4 C pz 52 2.108001 4 C s @@ -6102,9 +6371,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.773524 1 Na pz 66 0.774632 5 C s 6 -0.747337 1 Na s 26 -0.561897 2 O py 40 0.561897 3 O py 30 0.514665 2 O d 0 - + Vector 67 Occ=0.000000D+00 E= 2.001829D+00 Symmetry=b2 - MO Center= -4.8D-18, -4.8D-14, 3.1D-01, r^2= 2.2D+00 + MO Center= -9.8D-18, -1.2D-13, 3.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.287592 4 C py 24 1.425568 2 O s @@ -6112,9 +6381,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 27 0.627094 2 O pz 41 -0.627094 3 O pz 32 0.463221 2 O d 2 46 -0.463221 3 O d 2 57 -0.419812 4 C d -1 71 0.409818 5 C d -1 - + Vector 68 Occ=0.000000D+00 E= 2.078844D+00 Symmetry=a1 - MO Center= 9.4D-17, -8.8D-14, 1.2D+00, r^2= 2.1D+00 + MO Center= 4.6D-17, -8.4D-14, 1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.499846 5 C s 55 -1.021466 4 C pz @@ -6122,9 +6391,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.598629 3 O s 62 -0.456796 5 C s 60 -0.414521 4 C d 2 75 -0.394021 6 H s 77 -0.394021 7 H s 69 -0.386121 5 C pz - + Vector 69 Occ=0.000000D+00 E= 2.095356D+00 Symmetry=b1 - MO Center= 2.9D-17, -2.3D-14, 8.5D-01, r^2= 2.3D+00 + MO Center= 4.6D-18, -2.2D-14, 8.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.701338 5 C d 1 53 -0.601326 4 C px @@ -6132,9 +6401,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.394257 2 O d 1 45 -0.394257 3 O d 1 25 0.323924 2 O px 39 0.323924 3 O px 67 0.274606 5 C px 49 -0.245121 4 C px - + Vector 70 Occ=0.000000D+00 E= 2.121810D+00 Symmetry=b2 - MO Center= -4.2D-17, 2.8D-14, 1.4D+00, r^2= 2.4D+00 + MO Center= -3.5D-17, 2.5D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.061501 4 C py 24 1.554336 2 O s @@ -6142,9 +6411,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 71 -0.768875 5 C d -1 75 -0.639247 6 H s 77 0.639247 7 H s 20 -0.504346 2 O s 34 0.504346 3 O s 27 0.466234 2 O pz - + Vector 71 Occ=0.000000D+00 E= 2.194703D+00 Symmetry=a1 - MO Center= 5.9D-17, -6.0D-14, 1.3D+00, r^2= 2.0D+00 + MO Center= 7.3D-17, -5.3D-14, 1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.404582 4 C pz 69 0.815122 5 C pz @@ -6152,9 +6421,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 72 -0.578693 5 C d 0 24 0.552420 2 O s 38 0.552420 3 O s 60 0.470822 4 C d 2 51 0.340883 4 C pz 75 -0.340453 6 H s - + Vector 72 Occ=0.000000D+00 E= 2.474332D+00 Symmetry=a1 - MO Center= 3.1D-16, -2.4D-15, 1.2D+00, r^2= 1.8D+00 + MO Center= 3.2D-16, -1.6D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 2.991307 5 C s 52 -2.485310 4 C s @@ -6162,9 +6431,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 72 0.859102 5 C d 0 60 0.628278 4 C d 2 58 -0.505714 4 C d 0 48 0.440643 4 C s 51 -0.375893 4 C pz 65 -0.329041 5 C pz - + Vector 73 Occ=0.000000D+00 E= 2.509954D+00 Symmetry=b1 - MO Center= -1.9D-16, -3.6D-14, 4.9D-01, r^2= 1.7D+00 + MO Center= -2.0D-16, -3.8D-14, 4.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.890039 4 C d 1 28 -0.595119 2 O d -2 @@ -6172,18 +6441,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 -0.296462 2 O px 39 -0.296462 3 O px 53 0.218859 4 C px 49 0.199513 4 C px 17 -0.075983 1 Na d 1 7 0.067858 1 Na px - + Vector 74 Occ=0.000000D+00 E= 2.674223D+00 Symmetry=a2 - MO Center= 7.1D-17, -5.0D-16, 3.0D-01, r^2= 1.6D+00 + MO Center= 5.1D-17, 1.0D-15, 3.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.043681 4 C d -2 28 0.550768 2 O d -2 42 0.550768 3 O d -2 31 -0.427617 2 O d 1 45 0.427617 3 O d 1 25 0.255210 2 O px 39 -0.255210 3 O px 70 -0.109755 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.823814D+00 Symmetry=b2 - MO Center= -5.7D-16, 7.6D-14, 5.3D-01, r^2= 2.1D+00 + MO Center= -1.4D-17, 1.0D-13, 5.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.281844 2 O s 38 -2.281844 3 O s @@ -6191,9 +6460,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.923702 3 O pz 50 0.854295 4 C py 20 -0.837386 2 O s 34 0.837386 3 O s 26 0.812366 2 O py 40 0.812366 3 O py - + Vector 76 Occ=0.000000D+00 E= 2.950124D+00 Symmetry=a1 - MO Center= -5.2D-18, -5.1D-13, 1.5D-01, r^2= 2.2D+00 + MO Center= -9.6D-19, -5.5D-13, 1.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -2.676883 4 C s 24 2.532831 2 O s @@ -6201,9 +6470,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 1.464170 2 O py 40 -1.464170 3 O py 48 -1.408685 4 C s 32 -0.724745 2 O d 2 46 -0.724745 3 O d 2 20 -0.706139 2 O s - + Vector 77 Occ=0.000000D+00 E= 3.007692D+00 Symmetry=b2 - MO Center= -1.1D-16, 3.6D-13, 4.6D-01, r^2= 2.1D+00 + MO Center= 5.9D-17, 3.8D-13, 4.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.928661 2 O s 38 -1.928661 3 O s @@ -6211,9 +6480,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 57 -1.156522 4 C d -1 26 0.936621 2 O py 40 0.936621 3 O py 32 -0.622165 2 O d 2 46 0.622165 3 O d 2 68 -0.578765 5 C py - + Vector 78 Occ=0.000000D+00 E= 3.120189D+00 Symmetry=a1 - MO Center= -3.0D-17, 3.4D-14, 3.5D-01, r^2= 1.8D+00 + MO Center= -3.0D-17, 4.3D-14, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.133788 4 C s 58 -0.998059 4 C d 0 @@ -6221,7 +6490,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.788077 3 O s 29 -0.748377 2 O d -1 43 0.748377 3 O d -1 27 -0.633456 2 O pz 41 -0.633456 3 O pz 48 0.635530 4 C s - + alpha - beta orbital overlaps ----------------------------- @@ -6270,7 +6539,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Expectation value of S2: -------------------------- = 0.7544 (Exact = 0.7500) - + center of mass -------------- @@ -6278,32 +6547,44 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 694.323610245171 0.000000000000 0.000000000000 - 0.000000000000 545.227040936034 0.000000000000 - 0.000000000000 0.000000000000 149.096569309137 - + 694.323610244039 0.000000000000 0.000000000000 + 0.000000000000 545.227040938562 0.000000000000 + 0.000000000000 0.000000000000 149.096569305477 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 1 0 0.000000 0.000000 -0.000000 0.000000 1 0 0 1 -2.338972 -2.409709 0.928135 -0.857398 - + 2 2 0 0 -20.386367 -11.226523 -9.159843 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -26.358008 -52.565931 -51.446033 77.653956 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 1 1 0.000000 -0.000000 0.000000 0.000000 2 0 0 2 -5.651000 -155.482429 -141.911108 291.742538 - + + +------------------------------------------------------------ +EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=1048576 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 2 1 0 1 1 + data(b): 1.05e+06 5.24e+05 0.00e+00 5.24e+05 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + Parallel integral file used 31 records with 0 large values - + General Information ------------------- SCF calculation type: DFT @@ -6321,7 +6602,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -6330,7 +6611,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -6345,7 +6626,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6360,7 +6641,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -6369,12 +6650,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = open shell @@ -6393,19 +6674,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 c 0.000000 0.000000 3.886453 0.000000 0.000000 -0.000280 6 h 0.000000 -1.762742 4.943092 0.000000 -0.000524 0.001846 7 h 0.000000 1.762742 4.943092 0.000000 0.000524 0.001846 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.55 | + | CPU | 0.02 | 1.79 | ---------------------------------------- - | WALL | 0.01 | 0.55 | + | WALL | 0.02 | 1.79 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -390.21263754 -6.0D-04 0.00642 0.00228 0.02316 0.07431 5.7 +@ 1 -390.21263754 -6.0D-04 0.00642 0.00228 0.02316 0.07431 14.9 @@ -6414,7 +6695,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 2.20335 -0.00508 @@ -6449,27 +6730,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 Torsion 2 4 1 3 180.00000 0.00000 31 Torsion 2 4 5 6 0.00000 0.00000 32 Torsion 2 4 5 7 180.00000 0.00000 - 33 Torsion 3 1 2 4 0.00000 0.00000 + 33 Torsion 3 1 2 4 -0.00000 0.00000 34 Torsion 3 1 5 6 180.00000 0.00000 35 Torsion 3 1 5 7 0.00000 0.00000 36 Torsion 3 4 5 6 180.00000 0.00000 37 Torsion 3 4 5 7 0.00000 0.00000 38 Torsion 1 4 6 5 180.00000 0.00000 39 Torsion 1 4 7 5 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -6484,18 +6765,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + a1 35 a2 7 b1 14 b2 22 - - in cosmo_initialize ... - + + solvent parameters - solvname_short: unkn - solvname_long: unknown + solvname_short: h2o + solvname_long: water dielec: 78.4000 + dielecinf: 1.7769 --------------- -cosmo- solvent @@ -6505,7 +6786,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian - van der Waals surface + solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- @@ -6529,7 +6810,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 ( 16, 0 ) 0 number of -cosmo- surface points = 116 molecular surface = 107.215 angstrom**2 - molecular volume = 84.437 angstrom**3 + molecular volume = 63.675 angstrom**3 G(cav/disp) = 1.396 kcal/mol -lineq- algorithm = 0 -bem- low level = 2 @@ -6550,7 +6831,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -6568,7 +6849,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -6577,7 +6858,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -6592,7 +6873,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6607,7 +6888,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -6621,16 +6902,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -6638,17 +6919,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -6656,162 +6937,244 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - Time after variat. SCF: 5.7 - Time prior to 1st pass: 5.7 - Local filesystem for scratch_dir + + Time after variat. SCF: 14.9 + Time prior to 1st pass: 15.0 Integral file = ./cosmo_h2cco2na_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 590458 + Max. records in memory = 15 Max. records in file = 120111 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.207D+05 #integrals = 1.265D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 0 moved= 0 time= 0.0 +File balance: exchanges= 3 moved= 7 time= 0.0 - Local filesystem for scratch_dir Grid_pts file = ./cosmo_h2cco2na_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 3148859 + Max. records in memory = 12 Max. recs in file = 640547 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.08 25078726 - Stack Space remaining (MW): 26.21 26213516 + Heap Space remaining (MW): 11.97 11971524 + Stack Space remaining (MW): 13.11 13106324 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1665849624 -5.61D+02 1.76D-03 2.62D-03 5.9 + d= 0,ls=0.0,diis 1 -390.1665849625 -5.61D+02 1.76D-03 2.62D-03 15.5 1.76D-03 2.55D-03 - d= 0,ls=0.0,diis 2 -390.1692529316 -2.67D-03 4.54D-04 1.21D-03 6.0 + d= 0,ls=0.0,diis 2 -390.1692529316 -2.67D-03 4.54D-04 1.21D-03 15.7 4.38D-04 1.15D-03 - d= 0,ls=0.0,diis 3 -390.1696835409 -4.31D-04 1.37D-04 2.31D-04 6.1 + d= 0,ls=0.0,diis 3 -390.1696835409 -4.31D-04 1.37D-04 2.31D-04 15.9 1.33D-04 2.29D-04 - d= 0,ls=0.0,diis 4 -390.1697562598 -7.27D-05 4.76D-05 4.85D-05 6.1 + d= 0,ls=0.0,diis 4 -390.1697562598 -7.27D-05 4.76D-05 4.85D-05 16.1 4.63D-05 4.75D-05 - d= 0,ls=0.0,diis 5 -390.1697741839 -1.79D-05 1.26D-05 1.74D-06 6.2 + d= 0,ls=0.0,diis 5 -390.1697741840 -1.79D-05 1.26D-05 1.74D-06 16.3 1.16D-05 1.52D-06 - d= 0,ls=0.0,diis 6 -390.1697750191 -8.35D-07 1.98D-06 1.52D-08 6.3 + d= 0,ls=0.0,diis 6 -390.1697750191 -8.35D-07 1.98D-06 1.52D-08 16.5 2.00D-06 1.39D-08 + Alternative 1 + -atmefc- energy = 0.323723157561 + -elcefc- energy = -0.403459203017 + -efcefc- energy = 0.039868022728 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.039868022728 + -allefc- energy = -0.079736045456 -0.079736045456 + -ecos - energy = 0.363591180289 + Alternative 2 + -atmefc- energy = 0.323723157561 + -elcefc- energy = -0.403459203017 + -allefc- energy = -0.079736045456 + -solnrg- energy = -0.039868022728 + -ecos - energy = 0.363591180289 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.08 25078726 - Stack Space remaining (MW): 26.21 26213516 + Heap Space remaining (MW): 11.97 11971524 + Stack Space remaining (MW): 13.11 13106324 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2096430527 -3.99D-02 1.56D-03 2.46D-03 6.4 + d= 0,ls=0.0,diis 1 -390.2096430528 -3.99D-02 1.56D-03 2.46D-03 16.8 1.56D-03 2.42D-03 - d= 0,ls=0.0,diis 2 -390.2127706371 -3.13D-03 3.61D-04 7.85D-04 6.5 + Alternative 1 + -atmefc- energy = 0.347024870071 + -elcefc- energy = -0.440460097060 + -efcefc- energy = 0.046717613495 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.046717613495 + -allefc- energy = -0.093435226989 -0.093435226989 + -ecos - energy = 0.393742483565 + Alternative 2 + -atmefc- energy = 0.347024870071 + -elcefc- energy = -0.440460097060 + -allefc- energy = -0.093435226989 + -solnrg- energy = -0.046717613495 + -ecos - energy = 0.393742483565 + d= 0,ls=0.0,diis 2 -390.2127706372 -3.13D-03 3.61D-04 7.85D-04 17.0 3.44D-04 7.57D-04 - d= 0,ls=0.0,diis 3 -390.2129751304 -2.04D-04 1.40D-04 3.20D-04 6.6 + Alternative 1 + -atmefc- energy = 0.336117843091 + -elcefc- energy = -0.428511928136 + -efcefc- energy = 0.046197042523 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.046197042523 + -allefc- energy = -0.092394085045 -0.092394085045 + -ecos - energy = 0.382314885614 + Alternative 2 + -atmefc- energy = 0.336117843091 + -elcefc- energy = -0.428511928136 + -allefc- energy = -0.092394085045 + -solnrg- energy = -0.046197042523 + -ecos - energy = 0.382314885614 + d= 0,ls=0.0,diis 3 -390.2129751304 -2.04D-04 1.40D-04 3.20D-04 17.3 1.36D-04 3.14D-04 - d= 0,ls=0.0,diis 4 -390.2130818757 -1.07D-04 4.34D-05 3.77D-05 6.7 + Alternative 1 + -atmefc- energy = 0.338365435455 + -elcefc- energy = -0.431364584872 + -efcefc- energy = 0.046499574708 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.046499574708 + -allefc- energy = -0.092999149417 -0.092999149417 + -ecos - energy = 0.384865010163 + Alternative 2 + -atmefc- energy = 0.338365435455 + -elcefc- energy = -0.431364584872 + -allefc- energy = -0.092999149417 + -solnrg- energy = -0.046499574708 + -ecos - energy = 0.384865010163 + d= 0,ls=0.0,diis 4 -390.2130818758 -1.07D-04 4.34D-05 3.77D-05 17.5 4.30D-05 3.73D-05 - d= 0,ls=0.0,diis 5 -390.2130969105 -1.50D-05 9.97D-06 1.10D-06 6.8 + Alternative 1 + -atmefc- energy = 0.338875827275 + -elcefc- energy = -0.432008656689 + -efcefc- energy = 0.046566414707 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.046566414707 + -allefc- energy = -0.093132829414 -0.093132829414 + -ecos - energy = 0.385442241982 + Alternative 2 + -atmefc- energy = 0.338875827275 + -elcefc- energy = -0.432008656689 + -allefc- energy = -0.093132829414 + -solnrg- energy = -0.046566414707 + -ecos - energy = 0.385442241982 + d= 0,ls=0.0,diis 5 -390.2130969105 -1.50D-05 9.97D-06 1.10D-06 17.8 8.67D-06 9.11D-07 - d= 0,ls=0.0,diis 6 -390.2130974246 -5.14D-07 1.36D-06 1.54D-08 6.9 + Alternative 1 + -atmefc- energy = 0.338445351826 + -elcefc- energy = -0.431598304570 + -efcefc- energy = 0.046576476372 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.046576476372 + -allefc- energy = -0.093152952744 -0.093152952744 + -ecos - energy = 0.385021828198 + Alternative 2 + -atmefc- energy = 0.338445351826 + -elcefc- energy = -0.431598304570 + -allefc- energy = -0.093152952744 + -solnrg- energy = -0.046576476372 + -ecos - energy = 0.385021828198 + d= 0,ls=0.0,diis 6 -390.2130974247 -5.14D-07 1.36D-06 1.54D-08 18.0 1.58D-06 1.71D-08 - Total DFT energy = -390.213097424648 - One electron energy = -881.446970194112 - Coulomb energy = 363.191671456310 - Exchange-Corr. energy = -43.346242630305 - Nuclear repulsion energy = 171.003422115380 + Total DFT energy = -390.213097424728 + One electron energy = -881.446970195110 + Coulomb energy = 363.191671456797 + Exchange-Corr. energy = -43.346242630332 + Nuclear repulsion energy = 171.003422115718 - COSMO energy = 0.385021828079 + COSMO energy = 0.385021828198 Numeric. integr. density = 40.999999578600 - Total iterative time = 1.1s + Total iterative time = 3.1s COSMO solvation results ----------------------- - gas phase energy = -390.169775019058 - sol phase energy = -390.213097424648 - (electrostatic) solvation energy = 0.043322405589 ( 27.19 kcal/mol) - + gas phase energy = -390.169775019129 + sol phase energy = -390.213097424728 + (electrostatic) solvation energy = 0.043322405600 ( 27.19 kcal/mol) + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 11.0 11.0 a2 1.0 1.0 b1 3.0 2.0 b2 6.0 6.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-3.843861D+01 Symmetry=a1 - MO Center= -1.2D-23, -2.2D-21, -1.9D+00, r^2= 7.7D-03 + MO Center= -1.2D-23, -2.7D-21, -1.9D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997728 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909535D+01 Symmetry=b2 - MO Center= 2.9D-17, -7.0D-11, -2.3D-02, r^2= 1.3D+00 + MO Center= -1.7D-35, -8.4D-17, -2.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703707 2 O s 33 -0.703707 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909528D+01 Symmetry=a1 - MO Center= -3.8D-21, 7.0D-11, -2.3D-02, r^2= 1.3D+00 + MO Center= 1.4D-20, -2.6D-17, -2.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703672 2 O s 33 0.703672 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027817D+01 Symmetry=a1 - MO Center= 7.5D-20, -1.9D-17, 5.8D-01, r^2= 2.8D-02 + MO Center= 6.6D-21, -1.3D-17, 5.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995148 4 C s 48 0.036673 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.019610D+01 Symmetry=a1 - MO Center= 5.9D-22, -1.2D-18, 2.1D+00, r^2= 2.8D-02 + MO Center= 6.4D-21, -4.0D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.994989 5 C s 62 0.035451 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.177988D+00 Symmetry=a1 - MO Center= -3.5D-17, -1.5D-18, -1.9D+00, r^2= 2.1D-01 + MO Center= 3.2D-17, 2.2D-18, -1.9D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026641 1 Na s 1 -0.246111 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.112263D+00 Symmetry=a1 - MO Center= 1.1D-15, 7.4D-16, -1.9D+00, r^2= 4.0D-01 + MO Center= -7.7D-16, 1.3D-16, -1.9D+00, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.974464 1 Na pz 24 0.053784 2 O s 38 0.053784 3 O s 20 0.049030 2 O s 34 0.049030 3 O s 48 0.039746 4 C s - + Vector 8 Occ=1.000000D+00 E=-1.110746D+00 Symmetry=b1 - MO Center= -9.1D-16, 5.5D-17, -1.9D+00, r^2= 2.4D-01 + MO Center= 6.4D-16, 7.5D-18, -1.9D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.995935 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.109752D+00 Symmetry=b2 - MO Center= -8.3D-18, -2.8D-16, -1.9D+00, r^2= 2.5D-01 + MO Center= 4.2D-17, 8.2D-17, -1.9D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.994225 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.027707D+00 Symmetry=a1 - MO Center= -1.5D-18, 1.2D-14, 9.5D-02, r^2= 1.3D+00 + MO Center= -3.5D-17, 5.2D-15, 9.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.278136 2 O s 34 0.278136 3 O s @@ -6819,9 +7182,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 0.254770 4 C s 5 -0.202188 1 Na pz 47 -0.132699 4 C s 19 -0.128686 2 O s 33 -0.128686 3 O s 22 0.098680 2 O py - + Vector 11 Occ=1.000000D+00 E=-9.363154D-01 Symmetry=b2 - MO Center= 3.2D-16, -1.4D-14, 1.3D-01, r^2= 1.4D+00 + MO Center= 9.6D-32, -5.5D-15, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.336751 2 O s 38 -0.336751 3 O s @@ -6829,9 +7192,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 -0.257221 4 C py 19 -0.151862 2 O s 33 0.151862 3 O s 22 0.076559 2 O py 36 0.076559 3 O py 4 0.054501 1 Na py - + Vector 12 Occ=1.000000D+00 E=-7.146075D-01 Symmetry=a1 - MO Center= 1.5D-18, 1.2D-15, 1.7D+00, r^2= 1.3D+00 + MO Center= -1.7D-16, 9.9D-17, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.377632 5 C s 66 0.375220 5 C s @@ -6839,9 +7202,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 0.121199 4 C s 75 0.121072 6 H s 77 0.121072 7 H s 24 -0.112240 2 O s 38 -0.112240 3 O s 20 -0.093751 2 O s - + Vector 13 Occ=1.000000D+00 E=-5.129512D-01 Symmetry=a1 - MO Center= -9.7D-17, 2.0D-15, 1.2D+00, r^2= 2.7D+00 + MO Center= -1.2D-16, 4.5D-15, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.310440 5 C pz 48 -0.270169 4 C s @@ -6849,9 +7212,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 0.221031 3 O s 20 0.143578 2 O s 34 0.143578 3 O s 22 -0.132883 2 O py 36 0.132883 3 O py 66 0.133409 5 C s - + Vector 14 Occ=1.000000D+00 E=-4.441639D-01 Symmetry=b2 - MO Center= 1.0D-31, -8.9D-17, 1.4D+00, r^2= 2.8D+00 + MO Center= -5.8D-31, 4.9D-16, 1.4D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.368007 5 C py 50 0.223409 4 C py @@ -6859,9 +7222,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.172171 2 O pz 37 0.172171 3 O pz 68 0.170688 5 C py 24 0.165814 2 O s 38 -0.165814 3 O s 22 -0.127932 2 O py - + Vector 15 Occ=1.000000D+00 E=-4.377365D-01 Symmetry=a1 - MO Center= -1.7D-15, 3.8D-15, 5.1D-01, r^2= 2.4D+00 + MO Center= -2.1D-16, 8.3D-15, 5.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.341614 4 C pz 22 -0.304179 2 O py @@ -6869,18 +7232,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.205634 2 O s 38 0.205634 3 O s 26 -0.176904 2 O py 40 0.176904 3 O py 69 -0.125959 5 C pz 20 0.114006 2 O s - + Vector 16 Occ=1.000000D+00 E=-4.084184D-01 Symmetry=b1 - MO Center= 1.8D-15, 6.7D-15, 3.9D-01, r^2= 1.7D+00 + MO Center= 3.5D-16, 5.5D-15, 3.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.366302 4 C px 21 0.304844 2 O px 35 0.304844 3 O px 25 0.187875 2 O px 39 0.187875 3 O px 53 0.186675 4 C px 63 0.167446 5 C px 67 0.101771 5 C px - + Vector 17 Occ=1.000000D+00 E=-3.897003D-01 Symmetry=b2 - MO Center= -6.2D-16, -4.6D-15, 8.6D-01, r^2= 3.1D+00 + MO Center= 8.3D-30, -1.2D-14, 8.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.291645 4 C py 64 -0.280821 5 C py @@ -6888,9 +7251,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.190496 2 O pz 37 0.190496 3 O pz 75 0.160379 6 H s 77 -0.160379 7 H s 76 0.152560 6 H s 78 -0.152560 7 H s - + Vector 18 Occ=1.000000D+00 E=-2.674368D-01 Symmetry=a1 - MO Center= -1.7D-16, 1.7D-14, 2.2D-01, r^2= 2.3D+00 + MO Center= -3.5D-17, 1.9D-14, 2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.403096 2 O pz 37 0.403096 3 O pz @@ -6898,17 +7261,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 65 0.242306 5 C pz 66 -0.235148 5 C s 6 -0.184018 1 Na s 51 -0.128801 4 C pz 69 0.114488 5 C pz 76 0.099263 6 H s - + Vector 19 Occ=1.000000D+00 E=-2.644731D-01 Symmetry=a2 - MO Center= 1.7D-15, -1.8D-14, -1.2D-02, r^2= 1.8D+00 + MO Center= -8.2D-17, -1.4D-15, -1.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.456719 2 O px 35 -0.456719 3 O px 25 0.356453 2 O px 39 -0.356453 3 O px 56 -0.041119 4 C d -2 - + Vector 20 Occ=1.000000D+00 E=-2.441773D-01 Symmetry=b2 - MO Center= -1.3D-15, -1.7D-14, 7.4D-02, r^2= 2.1D+00 + MO Center= 2.0D-17, -2.2D-14, 7.4D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.333740 2 O pz 37 0.333740 3 O pz @@ -6916,9 +7279,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 0.261722 2 O py 40 0.261722 3 O py 27 -0.226333 2 O pz 41 0.226333 3 O pz 54 0.148584 4 C py 64 -0.073767 5 C py - + Vector 21 Occ=1.000000D+00 E=-2.324345D-01 Symmetry=b1 - MO Center= -3.7D-16, 9.2D-15, 1.7D+00, r^2= 1.9D+00 + MO Center= -4.0D-17, -4.8D-15, 1.7D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.552528 5 C px 67 0.471258 5 C px @@ -6926,9 +7289,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 -0.151886 2 O px 39 -0.151886 3 O px 7 -0.046284 1 Na px 59 -0.031588 4 C d 1 49 0.031155 4 C px - + Vector 22 Occ=0.000000D+00 E=-3.490926D-03 Symmetry=a1 - MO Center= -4.5D-16, 1.0D-14, -2.2D+00, r^2= 9.1D+00 + MO Center= -1.0D-16, -1.1D-16, -2.2D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.156228 1 Na s 66 -0.199051 5 C s @@ -6936,17 +7299,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.132152 3 O s 9 -0.112161 1 Na pz 6 -0.108784 1 Na s 23 0.065086 2 O pz 37 0.065086 3 O pz 20 -0.060537 2 O s - + Vector 23 Occ=0.000000D+00 E= 2.854890D-02 Symmetry=b1 - MO Center= 2.4D-15, 6.4D-16, -1.9D+00, r^2= 1.4D+01 + MO Center= -6.8D-15, 6.1D-16, -1.9D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.021848 1 Na px 49 -0.156958 4 C px 53 -0.156472 4 C px 3 -0.058617 1 Na px 67 0.052110 5 C px 7 -0.029722 1 Na px - + Vector 24 Occ=0.000000D+00 E= 2.927863D-02 Symmetry=b2 - MO Center= -3.4D-16, -1.7D-14, -2.1D+00, r^2= 1.5D+01 + MO Center= 3.5D-17, 2.2D-14, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.091440 1 Na py 24 0.112856 2 O s @@ -6954,9 +7317,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 0.052965 4 C py 26 -0.052189 2 O py 40 -0.052189 3 O py 22 -0.049728 2 O py 36 -0.049728 3 O py 20 0.048689 2 O s - + Vector 25 Occ=0.000000D+00 E= 3.483597D-02 Symmetry=a1 - MO Center= -5.0D-15, 1.8D-14, -1.6D+00, r^2= 1.6D+01 + MO Center= 6.0D-15, -1.8D-14, -1.6D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.226259 1 Na pz 10 0.465165 1 Na s @@ -6964,9 +7327,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.244961 1 Na pz 24 -0.172892 2 O s 38 -0.172892 3 O s 55 -0.130671 4 C pz 69 -0.098846 5 C pz 76 0.094129 6 H s - + Vector 26 Occ=0.000000D+00 E= 8.161064D-02 Symmetry=b1 - MO Center= -8.8D-16, 1.5D-15, 5.0D-01, r^2= 2.7D+00 + MO Center= -8.5D-16, 5.7D-16, 5.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.634301 4 C px 49 0.574237 4 C px @@ -6974,9 +7337,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.341766 3 O px 21 -0.299073 2 O px 35 -0.299073 3 O px 11 0.263790 1 Na px 63 -0.229450 5 C px 7 -0.164683 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.339769D-01 Symmetry=a1 - MO Center= 2.7D-15, 4.8D-13, -3.0D+00, r^2= 9.3D+00 + MO Center= 5.4D-16, -5.3D-15, -3.0D+00, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.958173 1 Na s 10 -1.688163 1 Na s @@ -6984,9 +7347,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 66 0.123923 5 C s 52 0.089750 4 C s 5 0.083631 1 Na pz 76 -0.079748 6 H s 78 -0.079748 7 H s 23 0.073619 2 O pz - + Vector 28 Occ=0.000000D+00 E= 1.500009D-01 Symmetry=a1 - MO Center= 3.1D-16, 3.2D-13, 2.4D+00, r^2= 4.6D+00 + MO Center= -1.5D-17, -2.4D-17, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.833092 5 C s 76 -1.409665 6 H s @@ -6994,9 +7357,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 10 0.361366 1 Na s 13 0.261351 1 Na pz 65 0.241350 5 C pz 6 -0.193354 1 Na s 62 0.177105 5 C s 61 -0.122315 5 C s - + Vector 29 Occ=0.000000D+00 E= 1.675334D-01 Symmetry=b2 - MO Center= -1.0D-15, -7.7D-13, 1.1D+00, r^2= 9.0D+00 + MO Center= -3.7D-16, 6.7D-15, 1.1D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.294346 6 H s 78 -1.294346 7 H s @@ -7004,9 +7367,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.454045 1 Na py 64 0.343612 5 C py 54 -0.158328 4 C py 4 -0.127147 1 Na py 50 0.106418 4 C py 24 0.071702 2 O s - + Vector 30 Occ=0.000000D+00 E= 1.781399D-01 Symmetry=b1 - MO Center= -1.1D-15, 7.9D-16, -1.9D+00, r^2= 7.8D+00 + MO Center= 1.2D-15, 2.3D-16, -1.9D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.383433 1 Na px 11 -0.858001 1 Na px @@ -7014,9 +7377,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.102553 3 O px 21 -0.096060 2 O px 35 -0.096060 3 O px 53 0.058959 4 C px 63 0.040676 5 C px 49 0.029616 4 C px - + Vector 31 Occ=0.000000D+00 E= 2.010789D-01 Symmetry=b2 - MO Center= 1.2D-15, 3.9D-15, -6.4D-01, r^2= 1.1D+01 + MO Center= 3.4D-16, 5.3D-16, -6.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.207422 1 Na py 76 -0.965359 6 H s @@ -7024,9 +7387,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.714429 1 Na py 64 -0.261452 5 C py 4 -0.179313 1 Na py 24 0.169161 2 O s 38 -0.169161 3 O s 54 0.140392 4 C py - + Vector 32 Occ=0.000000D+00 E= 2.319761D-01 Symmetry=a1 - MO Center= -4.1D-16, -3.7D-14, -6.8D-01, r^2= 8.1D+00 + MO Center= -9.8D-16, -1.1D-14, -6.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.460609 1 Na pz 52 1.457007 4 C s @@ -7034,9 +7397,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 0.994144 4 C pz 6 0.939660 1 Na s 13 -0.699153 1 Na pz 10 -0.522354 1 Na s 24 -0.373360 2 O s 38 -0.373360 3 O s - + Vector 33 Occ=0.000000D+00 E= 2.809236D-01 Symmetry=a1 - MO Center= 9.3D-16, 3.4D-15, 6.7D-01, r^2= 5.9D+00 + MO Center= 5.0D-16, 1.3D-16, 6.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.721389 4 C s 69 1.831442 5 C pz @@ -7044,9 +7407,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.811865 1 Na pz 6 -0.539230 1 Na s 76 -0.413162 6 H s 78 -0.413162 7 H s 13 0.377062 1 Na pz 27 -0.364332 2 O pz - + Vector 34 Occ=0.000000D+00 E= 3.759122D-01 Symmetry=a1 - MO Center= 4.3D-16, 2.7D-15, -1.1D-01, r^2= 3.6D+00 + MO Center= 6.1D-18, 1.1D-15, -1.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.925546 4 C pz 52 -1.538732 4 C s @@ -7054,9 +7417,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 66 -0.973644 5 C s 69 0.958893 5 C pz 26 0.773837 2 O py 40 -0.773837 3 O py 51 0.415780 4 C pz 9 0.322487 1 Na pz - + Vector 35 Occ=0.000000D+00 E= 3.840508D-01 Symmetry=b2 - MO Center= 3.5D-16, -5.8D-15, 6.7D-01, r^2= 4.6D+00 + MO Center= -1.6D-17, -2.4D-15, 6.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.588647 4 C py 24 1.562785 2 O s @@ -7064,17 +7427,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 76 -0.779589 6 H s 78 0.779589 7 H s 26 0.490383 2 O py 40 0.490383 3 O py 27 0.468319 2 O pz 41 -0.468319 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.148055D-01 Symmetry=a2 - MO Center= 2.0D-17, 8.8D-16, -1.9D+00, r^2= 2.8D+00 + MO Center= 1.0D-16, 7.9D-16, -1.9D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.999023 1 Na d -2 21 0.100088 2 O px 35 -0.100088 3 O px 25 0.029301 2 O px 39 -0.029301 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.205276D-01 Symmetry=b1 - MO Center= 3.0D-16, 3.5D-15, -1.8D+00, r^2= 3.1D+00 + MO Center= 4.3D-15, 3.8D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.968725 1 Na d 1 53 -0.246288 4 C px @@ -7082,9 +7445,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 0.139993 3 O px 25 0.111977 2 O px 39 0.111977 3 O px 67 0.071512 5 C px 63 -0.036117 5 C px 31 -0.028925 2 O d 1 - + Vector 38 Occ=0.000000D+00 E= 4.225742D-01 Symmetry=a1 - MO Center= -3.3D-15, -2.1D-14, -1.5D+00, r^2= 4.2D+00 + MO Center= -3.4D-15, -4.5D-15, -1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.922208 1 Na d 2 55 0.816709 4 C pz @@ -7092,9 +7455,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.371174 2 O s 38 0.371174 3 O s 26 0.263447 2 O py 40 -0.263447 3 O py 51 0.260841 4 C pz 16 0.251306 1 Na d 0 - + Vector 39 Occ=0.000000D+00 E= 5.383403D-01 Symmetry=b1 - MO Center= -3.1D-16, 4.0D-17, 1.9D+00, r^2= 2.5D+00 + MO Center= 1.1D-16, 8.3D-17, 1.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -1.014093 5 C px 63 0.981523 5 C px @@ -7102,9 +7465,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 0.151938 1 Na px 17 -0.092428 1 Na d 1 7 -0.059626 1 Na px 21 0.046143 2 O px 35 0.046143 3 O px 73 0.027020 5 C d 1 - + Vector 40 Occ=0.000000D+00 E= 5.485354D-01 Symmetry=b2 - MO Center= -8.3D-17, -2.3D-14, -1.5D+00, r^2= 4.2D+00 + MO Center= -1.6D-16, -1.4D-14, -1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.216835 1 Na d -1 54 -0.967377 4 C py @@ -7112,9 +7475,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.431972 3 O pz 23 -0.239451 2 O pz 37 0.239451 3 O pz 76 0.204414 6 H s 78 -0.204414 7 H s 24 -0.167358 2 O s - + Vector 41 Occ=0.000000D+00 E= 5.725123D-01 Symmetry=a1 - MO Center= -1.1D-15, 4.1D-14, 2.1D-01, r^2= 6.7D+00 + MO Center= 7.7D-17, 3.9D-14, 2.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.432537 5 C pz 9 1.004984 1 Na pz @@ -7122,9 +7485,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.840416 1 Na s 52 0.741455 4 C s 65 -0.562085 5 C pz 66 -0.475168 5 C s 48 -0.384402 4 C s 18 -0.339837 1 Na d 2 - + Vector 42 Occ=0.000000D+00 E= 5.845488D-01 Symmetry=a1 - MO Center= 9.0D-16, 9.5D-15, 5.3D-01, r^2= 4.7D+00 + MO Center= -2.9D-16, 4.4D-15, 5.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.008403 5 C pz 52 0.924981 4 C s @@ -7132,9 +7495,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 51 -0.615187 4 C pz 9 -0.531906 1 Na pz 6 -0.387951 1 Na s 55 0.294893 4 C pz 27 -0.260851 2 O pz 41 -0.260851 3 O pz - + Vector 43 Occ=0.000000D+00 E= 6.425980D-01 Symmetry=b2 - MO Center= -3.6D-16, 1.6D-14, 6.0D-01, r^2= 1.7D+00 + MO Center= -2.5D-16, 1.5D-14, 6.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 -1.120246 4 C py 50 1.049476 4 C py @@ -7142,9 +7505,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 68 -0.278801 5 C py 22 0.251338 2 O py 36 0.251338 3 O py 76 -0.218693 6 H s 78 0.218693 7 H s 57 0.132534 4 C d -1 - + Vector 44 Occ=0.000000D+00 E= 6.647794D-01 Symmetry=b1 - MO Center= 7.5D-16, -1.0D-15, 7.7D-01, r^2= 3.3D+00 + MO Center= -2.9D-16, -7.9D-16, 7.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.660105 4 C px 49 -0.914557 4 C px @@ -7152,9 +7515,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 63 0.379782 5 C px 25 -0.203022 2 O px 39 -0.203022 3 O px 7 -0.189182 1 Na px 28 -0.051790 2 O d -2 42 0.051790 3 O d -2 - + Vector 45 Occ=0.000000D+00 E= 6.894147D-01 Symmetry=a1 - MO Center= -2.3D-15, -2.4D-14, 1.3D+00, r^2= 3.3D+00 + MO Center= 6.3D-17, -1.8D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.298792 4 C s 66 1.027152 5 C s @@ -7162,9 +7525,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 75 -0.433739 6 H s 77 -0.433739 7 H s 65 0.314983 5 C pz 16 -0.296939 1 Na d 0 10 -0.259845 1 Na s 13 -0.241459 1 Na pz - + Vector 46 Occ=0.000000D+00 E= 8.300854D-01 Symmetry=b2 - MO Center= 3.1D-16, 2.5D-14, 2.1D+00, r^2= 3.0D+00 + MO Center= 1.1D-17, 4.6D-15, 2.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.556473 5 C py 54 -2.546436 4 C py @@ -7172,9 +7535,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 64 -1.151975 5 C py 24 -1.120410 2 O s 38 1.120410 3 O s 27 -0.409953 2 O pz 41 0.409953 3 O pz 26 -0.317447 2 O py - + Vector 47 Occ=0.000000D+00 E= 9.048815D-01 Symmetry=a1 - MO Center= 1.4D-16, 2.2D-14, 8.5D-01, r^2= 4.6D+00 + MO Center= 6.6D-17, 9.2D-14, 8.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.491958 4 C s 55 -1.946810 4 C pz @@ -7182,9 +7545,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -1.088833 1 Na s 66 1.070420 5 C s 24 -0.982991 2 O s 38 -0.982991 3 O s 76 -0.792864 6 H s 78 -0.792864 7 H s - + Vector 48 Occ=0.000000D+00 E= 9.320448D-01 Symmetry=a1 - MO Center= 4.7D-16, -1.9D-12, 8.4D-01, r^2= 5.4D+00 + MO Center= -1.7D-17, -6.2D-13, 8.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 3.553410 4 C pz 69 1.523951 5 C pz @@ -7192,9 +7555,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 76 -0.892699 6 H s 78 -0.892699 7 H s 16 0.818372 1 Na d 0 62 -0.784612 5 C s 51 -0.666561 4 C pz 66 -0.636278 5 C s - + Vector 49 Occ=0.000000D+00 E= 9.419342D-01 Symmetry=b2 - MO Center= -6.5D-16, 2.7D-12, 7.2D-01, r^2= 5.0D+00 + MO Center= 1.4D-15, 5.1D-13, 7.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.869269 4 C py 26 0.919254 2 O py @@ -7202,9 +7565,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.829579 3 O s 68 -0.790589 5 C py 75 -0.541781 6 H s 77 0.541781 7 H s 27 0.506853 2 O pz 41 -0.506853 3 O pz - + Vector 50 Occ=0.000000D+00 E= 9.561230D-01 Symmetry=a1 - MO Center= 1.5D-14, -8.2D-13, 4.6D-01, r^2= 4.4D+00 + MO Center= 2.6D-17, 3.8D-14, 4.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.058238 4 C s 66 -2.228968 5 C s @@ -7212,18 +7575,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 62 1.040784 5 C s 24 -0.778150 2 O s 38 -0.778150 3 O s 76 0.590146 6 H s 78 0.590146 7 H s 22 0.549302 2 O py - + Vector 51 Occ=0.000000D+00 E= 9.861155D-01 Symmetry=a2 - MO Center= 2.3D-16, -3.1D-14, -3.1D-02, r^2= 2.7D+00 + MO Center= -1.2D-15, -1.2D-15, -3.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.809634 2 O px 39 -0.809634 3 O px 21 -0.676393 2 O px 35 0.676393 3 O px 14 0.231386 1 Na d -2 70 -0.050360 5 C d -2 28 -0.032402 2 O d -2 42 -0.032402 3 O d -2 - + Vector 52 Occ=0.000000D+00 E= 1.074521D+00 Symmetry=b2 - MO Center= 5.8D-18, -2.5D-16, 8.9D-01, r^2= 3.7D+00 + MO Center= -5.8D-17, 1.2D-13, 8.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.303151 4 C py 68 -1.678009 5 C py @@ -7231,9 +7594,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 75 -0.606345 6 H s 77 0.606345 7 H s 26 -0.491753 2 O py 40 -0.491753 3 O py 22 0.404913 2 O py 36 0.404913 3 O py - + Vector 53 Occ=0.000000D+00 E= 1.085522D+00 Symmetry=a1 - MO Center= 9.5D-15, -2.4D-14, 1.1D+00, r^2= 4.0D+00 + MO Center= -1.1D-16, -1.3D-13, 1.1D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 6.173226 5 C s 55 -4.845635 4 C pz @@ -7241,9 +7604,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 62 -1.432905 5 C s 48 1.013314 4 C s 9 -0.969017 1 Na pz 6 -0.931345 1 Na s 26 -0.810870 2 O py 40 0.810870 3 O py - + Vector 54 Occ=0.000000D+00 E= 1.112352D+00 Symmetry=b1 - MO Center= -1.8D-14, 3.1D-14, -4.2D-02, r^2= 3.0D+00 + MO Center= -1.2D-17, 2.0D-15, -4.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.068129 2 O px 39 1.068129 3 O px @@ -7251,9 +7614,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -0.662350 3 O px 17 0.273940 1 Na d 1 7 -0.220630 1 Na px 67 0.136834 5 C px 49 0.102470 4 C px 28 -0.063502 2 O d -2 - + Vector 55 Occ=0.000000D+00 E= 1.176074D+00 Symmetry=a1 - MO Center= -8.6D-16, -3.0D-15, 1.2D-01, r^2= 3.5D+00 + MO Center= 4.0D-17, -2.7D-14, 1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.269064 4 C s 27 -1.296736 2 O pz @@ -7261,9 +7624,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.798031 1 Na s 9 -0.705385 1 Na pz 24 -0.611054 2 O s 38 -0.611054 3 O s 23 0.594443 2 O pz 37 0.594443 3 O pz - + Vector 56 Occ=0.000000D+00 E= 1.329842D+00 Symmetry=b2 - MO Center= -2.2D-17, 5.6D-16, -1.7D-01, r^2= 3.8D+00 + MO Center= -5.3D-17, 2.1D-14, -1.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.490115 2 O pz 41 -1.490115 3 O pz @@ -7271,9 +7634,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 -0.721149 1 Na d -1 23 -0.652580 2 O pz 37 0.652580 3 O pz 24 0.475115 2 O s 38 -0.475115 3 O s 68 0.471739 5 C py - + Vector 57 Occ=0.000000D+00 E= 1.377482D+00 Symmetry=b1 - MO Center= 5.1D-17, 7.1D-14, 9.6D-01, r^2= 1.6D+00 + MO Center= 1.5D-17, 7.3D-14, 9.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.607310 4 C d 1 73 -0.538927 5 C d 1 @@ -7281,9 +7644,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 -0.224837 3 O d -2 17 0.138259 1 Na d 1 25 -0.113325 2 O px 39 -0.113325 3 O px 63 0.113669 5 C px 49 -0.110918 4 C px - + Vector 58 Occ=0.000000D+00 E= 1.443311D+00 Symmetry=a2 - MO Center= 1.0D-16, -1.3D-14, 3.9D-01, r^2= 1.6D+00 + MO Center= 5.7D-17, -1.4D-14, 3.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.595586 4 C d -2 28 -0.286151 2 O d -2 @@ -7291,9 +7654,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 0.257470 2 O d 1 45 -0.257470 3 O d 1 25 0.143769 2 O px 39 -0.143769 3 O px 14 0.094280 1 Na d -2 21 0.049127 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.651887D+00 Symmetry=a2 - MO Center= 5.0D-17, 5.5D-15, 1.9D+00, r^2= 1.0D+00 + MO Center= -1.3D-17, 6.0D-15, 1.9D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.955924 5 C d -2 28 0.136138 2 O d -2 @@ -7301,9 +7664,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.101770 2 O d 1 45 0.101770 3 O d 1 21 -0.057022 2 O px 35 0.057022 3 O px 25 0.038606 2 O px 39 -0.038606 3 O px - + Vector 60 Occ=0.000000D+00 E= 1.717618D+00 Symmetry=a1 - MO Center= 1.3D-16, -2.6D-14, -5.8D-02, r^2= 3.1D+00 + MO Center= 1.3D-16, -2.8D-14, -5.8D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.249001 2 O s 38 2.249001 3 O s @@ -7311,9 +7674,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 -1.011961 3 O s 9 -0.933983 1 Na pz 6 -0.899473 1 Na s 66 -0.852106 5 C s 26 0.802799 2 O py 40 -0.802799 3 O py - + Vector 61 Occ=0.000000D+00 E= 1.760524D+00 Symmetry=a1 - MO Center= 1.6D-16, 6.9D-14, 5.5D-01, r^2= 2.1D+00 + MO Center= -6.6D-17, 5.8D-14, 5.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.617281 4 C s 24 -1.398145 2 O s @@ -7321,9 +7684,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 0.675269 2 O s 34 0.675269 3 O s 48 -0.513254 4 C s 55 0.497942 4 C pz 26 -0.484797 2 O py 40 0.484797 3 O py - + Vector 62 Occ=0.000000D+00 E= 1.834154D+00 Symmetry=b2 - MO Center= 7.1D-17, 2.5D-13, 1.1D-01, r^2= 2.0D+00 + MO Center= 3.1D-17, 2.4D-13, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.566954 2 O d 0 44 -0.566954 3 O d 0 @@ -7331,9 +7694,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 0.289483 1 Na d -1 22 0.271620 2 O py 36 0.271620 3 O py 8 0.266059 1 Na py 24 0.235147 2 O s 38 -0.235147 3 O s - + Vector 63 Occ=0.000000D+00 E= 1.858306D+00 Symmetry=a2 - MO Center= 7.3D-16, 1.3D-11, -6.5D-02, r^2= 1.9D+00 + MO Center= 8.4D-16, 1.3D-11, -6.5D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.545690 2 O d 1 45 -0.545690 3 O d 1 @@ -7341,9 +7704,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 0.127298 1 Na d -2 25 0.088874 2 O px 39 -0.088874 3 O px 21 -0.056671 2 O px 35 0.056671 3 O px - + Vector 64 Occ=0.000000D+00 E= 1.861320D+00 Symmetry=b1 - MO Center= -3.3D-17, -1.3D-11, 2.9D-01, r^2= 2.4D+00 + MO Center= -1.0D-17, -1.3D-11, 2.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.587478 2 O d 1 45 0.587478 3 O d 1 @@ -7351,9 +7714,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 -0.245814 3 O d -2 17 0.210554 1 Na d 1 59 0.155881 4 C d 1 7 -0.140462 1 Na px 67 0.140944 5 C px 53 -0.128260 4 C px - + Vector 65 Occ=0.000000D+00 E= 1.900190D+00 Symmetry=b2 - MO Center= -7.2D-16, 3.7D-14, 7.5D-02, r^2= 2.6D+00 + MO Center= -7.3D-16, 1.3D-13, 7.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.390133 4 C py 24 3.236419 2 O s @@ -7361,9 +7724,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -1.143388 2 O s 34 1.143388 3 O s 26 0.738333 2 O py 40 0.738333 3 O py 76 -0.525323 6 H s 78 0.525323 7 H s - + Vector 66 Occ=0.000000D+00 E= 1.938879D+00 Symmetry=a1 - MO Center= 9.9D-17, -1.4D-13, 3.8D-01, r^2= 2.4D+00 + MO Center= 5.0D-17, -1.7D-13, 3.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.287679 4 C pz 52 -2.046937 4 C s @@ -7371,9 +7734,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 66 -0.896180 5 C s 9 0.777766 1 Na pz 6 0.744057 1 Na s 26 0.560681 2 O py 40 -0.560681 3 O py 30 -0.499002 2 O d 0 - + Vector 67 Occ=0.000000D+00 E= 1.996826D+00 Symmetry=b2 - MO Center= -1.5D-17, 4.5D-14, 3.2D-01, r^2= 2.2D+00 + MO Center= 1.8D-17, 3.9D-14, 3.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.268208 4 C py 24 1.411125 2 O s @@ -7381,9 +7744,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 27 0.619914 2 O pz 41 -0.619914 3 O pz 32 0.461694 2 O d 2 46 -0.461694 3 O d 2 57 -0.423104 4 C d -1 71 0.419452 5 C d -1 - + Vector 68 Occ=0.000000D+00 E= 2.032279D+00 Symmetry=a1 - MO Center= 8.5D-17, -1.9D-13, 1.3D+00, r^2= 2.3D+00 + MO Center= 1.0D-16, -2.1D-13, 1.3D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.623218 5 C s 55 -0.993095 4 C pz @@ -7391,9 +7754,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.582482 3 O s 75 -0.444097 6 H s 77 -0.444097 7 H s 62 -0.439328 5 C s 69 -0.433948 5 C pz 60 -0.298934 4 C d 2 - + Vector 69 Occ=0.000000D+00 E= 2.067596D+00 Symmetry=b1 - MO Center= 9.1D-18, -2.6D-14, 7.8D-01, r^2= 2.3D+00 + MO Center= 2.6D-17, -2.6D-14, 7.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.670020 5 C d 1 53 -0.588058 4 C px @@ -7401,9 +7764,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 0.379298 2 O d -2 42 -0.379298 3 O d -2 25 0.308235 2 O px 39 0.308235 3 O px 67 0.269356 5 C px 59 0.236334 4 C d 1 - + Vector 70 Occ=0.000000D+00 E= 2.114813D+00 Symmetry=b2 - MO Center= -6.0D-17, 3.0D-14, 1.4D+00, r^2= 2.4D+00 + MO Center= -4.5D-17, 2.8D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.067360 4 C py 24 1.554339 2 O s @@ -7411,9 +7774,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 71 -0.763715 5 C d -1 75 -0.639821 6 H s 77 0.639821 7 H s 20 -0.501218 2 O s 34 0.501218 3 O s 27 0.469893 2 O pz - + Vector 71 Occ=0.000000D+00 E= 2.182933D+00 Symmetry=a1 - MO Center= 5.8D-17, -5.8D-14, 1.2D+00, r^2= 2.0D+00 + MO Center= 6.4D-17, -6.4D-14, 1.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.462982 4 C pz 66 -0.868429 5 C s @@ -7421,9 +7784,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 0.599215 3 O s 72 -0.587653 5 C d 0 74 -0.550421 5 C d 2 60 0.522811 4 C d 2 48 0.349447 4 C s 51 0.329134 4 C pz - + Vector 72 Occ=0.000000D+00 E= 2.452800D+00 Symmetry=a1 - MO Center= 2.8D-16, -3.0D-15, 1.2D+00, r^2= 1.8D+00 + MO Center= 2.8D-16, -3.6D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 2.934765 5 C s 52 -2.501504 4 C s @@ -7431,9 +7794,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 72 0.847266 5 C d 0 60 0.638178 4 C d 2 58 -0.523981 4 C d 0 48 0.465038 4 C s 51 -0.379933 4 C pz 65 -0.339944 5 C pz - + Vector 73 Occ=0.000000D+00 E= 2.495756D+00 Symmetry=b1 - MO Center= -2.0D-16, -3.7D-14, 4.5D-01, r^2= 1.7D+00 + MO Center= -1.9D-16, -3.5D-14, 4.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.888014 4 C d 1 28 -0.604587 2 O d -2 @@ -7441,18 +7804,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 -0.303515 2 O px 39 -0.303515 3 O px 53 0.235928 4 C px 49 0.202862 4 C px 17 -0.075020 1 Na d 1 7 0.066418 1 Na px - + Vector 74 Occ=0.000000D+00 E= 2.666519D+00 Symmetry=a2 - MO Center= 8.3D-17, -9.1D-16, 3.0D-01, r^2= 1.6D+00 + MO Center= 7.5D-17, -3.5D-15, 3.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.040438 4 C d -2 28 0.547780 2 O d -2 42 0.547780 3 O d -2 31 -0.425975 2 O d 1 45 0.425975 3 O d 1 25 0.254132 2 O px 39 -0.254132 3 O px 70 -0.104439 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.812234D+00 Symmetry=b2 - MO Center= -9.4D-18, 1.0D-13, 5.4D-01, r^2= 2.1D+00 + MO Center= -1.9D-17, 8.8D-14, 5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.253550 2 O s 38 -2.253550 3 O s @@ -7460,9 +7823,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.914861 3 O pz 50 0.840511 4 C py 20 -0.830828 2 O s 34 0.830828 3 O s 26 0.800921 2 O py 40 0.800921 3 O py - + Vector 76 Occ=0.000000D+00 E= 2.942397D+00 Symmetry=a1 - MO Center= -3.2D-18, -6.3D-13, 1.5D-01, r^2= 2.2D+00 + MO Center= -7.5D-18, -5.3D-13, 1.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -2.657977 4 C s 24 2.507339 2 O s @@ -7470,9 +7833,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 1.449301 2 O py 40 -1.449301 3 O py 48 -1.373276 4 C s 32 -0.719456 2 O d 2 46 -0.719456 3 O d 2 20 -0.705985 2 O s - + Vector 77 Occ=0.000000D+00 E= 3.003738D+00 Symmetry=b2 - MO Center= 3.4D-17, 4.4D-13, 4.5D-01, r^2= 2.1D+00 + MO Center= 6.0D-17, 3.8D-13, 4.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.948322 2 O s 38 -1.948322 3 O s @@ -7480,9 +7843,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 57 -1.154546 4 C d -1 26 0.940147 2 O py 40 0.940147 3 O py 32 -0.619843 2 O d 2 46 0.619843 3 O d 2 68 -0.589336 5 C py - + Vector 78 Occ=0.000000D+00 E= 3.113065D+00 Symmetry=a1 - MO Center= -3.0D-17, 4.9D-14, 3.4D-01, r^2= 1.8D+00 + MO Center= -2.9D-17, 3.3D-14, 3.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.152265 4 C s 58 -0.987993 4 C d 0 @@ -7490,69 +7853,69 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.809316 3 O s 29 -0.749714 2 O d -1 43 0.749714 3 O d -1 27 -0.634235 2 O pz 41 -0.634235 3 O pz 48 0.635300 4 C s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-3.843861D+01 Symmetry=a1 - MO Center= -1.2D-23, -3.3D-21, -1.9D+00, r^2= 7.7D-03 + MO Center= -1.2D-23, 4.4D-21, -1.9D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997728 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909334D+01 Symmetry=b2 - MO Center= -1.9D-36, -3.8D-17, -2.3D-02, r^2= 1.3D+00 + MO Center= 1.1D-17, 4.5D-10, -2.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703721 2 O s 33 -0.703721 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909327D+01 Symmetry=a1 - MO Center= -1.1D-20, 4.1D-16, -2.3D-02, r^2= 1.3D+00 + MO Center= 2.8D-28, -4.5D-10, -2.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703685 2 O s 33 0.703685 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027926D+01 Symmetry=a1 - MO Center= 1.9D-20, -1.7D-17, 5.8D-01, r^2= 2.8D-02 + MO Center= 4.4D-20, -1.2D-17, 5.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995134 4 C s 48 0.036783 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.018327D+01 Symmetry=a1 - MO Center= 4.3D-21, 2.7D-18, 2.1D+00, r^2= 2.8D-02 + MO Center= 4.3D-21, 1.2D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.995211 5 C s 62 0.033808 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.177986D+00 Symmetry=a1 - MO Center= -1.3D-17, -5.1D-18, -1.9D+00, r^2= 2.1D-01 + MO Center= -4.9D-18, -2.3D-18, -1.9D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026642 1 Na s 1 -0.246111 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.112156D+00 Symmetry=a1 - MO Center= 2.7D-17, 7.0D-16, -1.9D+00, r^2= 3.9D-01 + MO Center= 1.5D-16, -4.9D-16, -1.9D+00, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.975864 1 Na pz 24 0.051663 2 O s 38 0.051663 3 O s 20 0.046742 2 O s 34 0.046742 3 O s 48 0.038432 4 C s - + Vector 8 Occ=1.000000D+00 E=-1.110710D+00 Symmetry=b1 - MO Center= 2.7D-17, 1.1D-17, -1.9D+00, r^2= 2.4D-01 + MO Center= -1.6D-16, 7.1D-18, -1.9D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.995932 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.109751D+00 Symmetry=b2 - MO Center= -4.1D-17, -6.1D-16, -1.9D+00, r^2= 2.5D-01 + MO Center= -2.0D-17, 4.2D-17, -1.9D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.994287 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.024342D+00 Symmetry=a1 - MO Center= -3.3D-17, -2.9D-15, 9.8D-02, r^2= 1.2D+00 + MO Center= 2.2D-17, -4.4D-16, 9.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.276771 2 O s 34 0.276771 3 O s @@ -7560,9 +7923,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 0.257838 4 C s 5 -0.195455 1 Na pz 47 -0.133810 4 C s 19 -0.128437 2 O s 33 -0.128437 3 O s 22 0.099503 2 O py - + Vector 11 Occ=1.000000D+00 E=-9.318697D-01 Symmetry=b2 - MO Center= -6.7D-32, 2.8D-15, 1.3D-01, r^2= 1.4D+00 + MO Center= 6.1D-16, 6.9D-16, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.335351 2 O s 38 -0.335351 3 O s @@ -7570,9 +7933,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 -0.259939 4 C py 19 -0.151424 2 O s 33 0.151424 3 O s 22 0.077045 2 O py 36 0.077045 3 O py 4 0.053297 1 Na py - + Vector 12 Occ=1.000000D+00 E=-6.818074D-01 Symmetry=a1 - MO Center= -1.6D-16, 1.1D-15, 1.7D+00, r^2= 1.4D+00 + MO Center= -3.3D-18, 1.7D-16, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.356674 5 C s 66 0.310599 5 C s @@ -7580,9 +7943,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 0.140918 4 C s 75 0.126946 6 H s 77 0.126946 7 H s 24 -0.117300 2 O s 38 -0.117300 3 O s 52 0.109467 4 C s - + Vector 13 Occ=1.000000D+00 E=-5.050163D-01 Symmetry=a1 - MO Center= 9.3D-18, 1.5D-15, 1.2D+00, r^2= 2.8D+00 + MO Center= -9.9D-17, 3.5D-15, 1.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.290080 5 C pz 48 0.270558 4 C s @@ -7590,9 +7953,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.226423 3 O s 20 -0.144673 2 O s 34 -0.144673 3 O s 22 0.143408 2 O py 36 -0.143408 3 O py 75 -0.142391 6 H s - + Vector 14 Occ=1.000000D+00 E=-4.375877D-01 Symmetry=b2 - MO Center= -4.2D-16, 1.5D-13, 1.2D+00, r^2= 2.9D+00 + MO Center= 2.4D-31, 2.4D-16, 1.2D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.339054 5 C py 50 0.240839 4 C py @@ -7600,9 +7963,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.179112 2 O s 38 -0.179112 3 O s 75 -0.174501 6 H s 77 0.174501 7 H s 68 0.145691 5 C py 22 -0.141484 2 O py - + Vector 15 Occ=1.000000D+00 E=-4.339478D-01 Symmetry=a1 - MO Center= 6.5D-19, -1.5D-13, 5.6D-01, r^2= 2.4D+00 + MO Center= -1.6D-16, 4.2D-15, 5.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.348507 4 C pz 22 -0.298519 2 O py @@ -7610,18 +7973,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.199935 2 O s 38 0.199935 3 O s 26 -0.174624 2 O py 40 0.174624 3 O py 69 -0.124944 5 C pz 20 0.109343 2 O s - + Vector 16 Occ=1.000000D+00 E=-3.948704D-01 Symmetry=b1 - MO Center= 2.2D-16, 4.5D-15, 2.8D-01, r^2= 1.5D+00 + MO Center= 1.7D-17, -1.7D-15, 2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.382561 4 C px 21 0.311567 2 O px 35 0.311567 3 O px 53 0.204575 4 C px 25 0.194686 2 O px 39 0.194686 3 O px 63 0.086221 5 C px 67 0.048127 5 C px - + Vector 17 Occ=1.000000D+00 E=-3.856952D-01 Symmetry=b2 - MO Center= -7.7D-31, -7.0D-16, 1.0D+00, r^2= 3.2D+00 + MO Center= 3.8D-16, -5.7D-15, 1.0D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.292142 5 C py 50 0.277898 4 C py @@ -7629,9 +7992,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.177998 2 O pz 37 0.177998 3 O pz 75 0.177468 6 H s 77 -0.177468 7 H s 76 0.174867 6 H s 78 -0.174867 7 H s - + Vector 18 Occ=1.000000D+00 E=-2.619289D-01 Symmetry=a1 - MO Center= -4.2D-17, 1.4D-14, 2.1D-01, r^2= 2.3D+00 + MO Center= -1.0D-16, 2.4D-14, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.402751 2 O pz 37 0.402751 3 O pz @@ -7639,17 +8002,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 65 0.238308 5 C pz 66 -0.223581 5 C s 6 -0.189169 1 Na s 51 -0.146665 4 C pz 69 0.105822 5 C pz 9 -0.097355 1 Na pz - + Vector 19 Occ=1.000000D+00 E=-2.495342D-01 Symmetry=a2 - MO Center= 9.9D-15, -3.7D-15, -1.2D-02, r^2= 1.8D+00 + MO Center= -1.8D-15, 2.0D-15, -1.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.452011 2 O px 35 -0.452011 3 O px 25 0.361198 2 O px 39 -0.361198 3 O px 56 -0.042445 4 C d -2 - + Vector 20 Occ=1.000000D+00 E=-2.420906D-01 Symmetry=b2 - MO Center= -9.4D-15, -1.7D-14, 7.7D-02, r^2= 2.1D+00 + MO Center= 7.3D-16, -2.6D-14, 7.7D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.332855 2 O pz 37 0.332855 3 O pz @@ -7657,9 +8020,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 0.261994 2 O py 40 0.261994 3 O py 27 -0.226422 2 O pz 41 0.226422 3 O pz 54 0.148336 4 C py 64 -0.072495 5 C py - + Vector 21 Occ=0.000000D+00 E=-8.989444D-02 Symmetry=b1 - MO Center= 5.1D-16, -9.0D-16, 1.5D+00, r^2= 2.1D+00 + MO Center= -2.6D-16, -1.7D-15, 1.5D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.491483 5 C px 63 0.452685 5 C px @@ -7667,9 +8030,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 -0.181727 2 O px 39 -0.181727 3 O px 49 0.161290 4 C px 53 0.103299 4 C px 7 -0.084486 1 Na px 59 -0.034634 4 C d 1 - + Vector 22 Occ=0.000000D+00 E=-3.153885D-03 Symmetry=a1 - MO Center= -3.2D-15, 2.3D-14, -2.3D+00, r^2= 9.1D+00 + MO Center= -5.2D-15, 1.3D-14, -2.3D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.156049 1 Na s 2 -0.197144 1 Na s @@ -7677,17 +8040,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.130822 3 O s 9 -0.113258 1 Na pz 6 -0.110126 1 Na s 23 0.067681 2 O pz 37 0.067681 3 O pz 20 -0.059304 2 O s - + Vector 23 Occ=0.000000D+00 E= 2.887749D-02 Symmetry=b1 - MO Center= 1.8D-16, 6.9D-16, -1.9D+00, r^2= 1.4D+01 + MO Center= 6.8D-15, 4.4D-16, -1.9D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.031785 1 Na px 49 -0.134270 4 C px 53 -0.130591 4 C px 3 -0.057133 1 Na px 67 0.056760 5 C px 7 -0.039413 1 Na px - + Vector 24 Occ=0.000000D+00 E= 2.934614D-02 Symmetry=b2 - MO Center= -4.9D-16, -4.4D-14, -2.1D+00, r^2= 1.5D+01 + MO Center= -1.9D-17, -1.3D-14, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.091510 1 Na py 24 0.113177 2 O s @@ -7695,9 +8058,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 0.053212 4 C py 26 -0.052588 2 O py 40 -0.052588 3 O py 22 -0.049809 2 O py 36 -0.049809 3 O py 20 0.048702 2 O s - + Vector 25 Occ=0.000000D+00 E= 3.556090D-02 Symmetry=a1 - MO Center= 2.8D-15, 2.6D-14, -1.6D+00, r^2= 1.6D+01 + MO Center= -1.3D-15, -4.6D-17, -1.6D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.230948 1 Na pz 10 0.480274 1 Na s @@ -7705,9 +8068,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.245444 1 Na pz 24 -0.175834 2 O s 38 -0.175834 3 O s 55 -0.128941 4 C pz 69 -0.090246 5 C pz 52 -0.080336 4 C s - + Vector 26 Occ=0.000000D+00 E= 1.043993D-01 Symmetry=b1 - MO Center= 5.9D-15, 7.6D-17, 7.4D-01, r^2= 2.7D+00 + MO Center= 8.0D-16, 8.1D-16, 7.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.623061 4 C px 49 0.558917 4 C px @@ -7715,9 +8078,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.328757 3 O px 21 -0.276964 2 O px 35 -0.276964 3 O px 63 -0.268744 5 C px 11 0.228502 1 Na px 7 -0.151249 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.340538D-01 Symmetry=a1 - MO Center= -1.8D-15, 3.6D-13, -3.0D+00, r^2= 9.3D+00 + MO Center= -1.2D-15, 2.0D-17, -3.0D+00, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.956778 1 Na s 10 -1.690487 1 Na s @@ -7725,9 +8088,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 66 0.113799 5 C s 5 0.084493 1 Na pz 52 0.078565 4 C s 23 0.073481 2 O pz 37 0.073481 3 O pz 27 0.072145 2 O pz - + Vector 28 Occ=0.000000D+00 E= 1.615154D-01 Symmetry=a1 - MO Center= -2.3D-15, 4.5D-13, 2.4D+00, r^2= 4.6D+00 + MO Center= 4.5D-16, 1.8D-14, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.740972 5 C s 76 -1.435440 6 H s @@ -7735,9 +8098,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 10 0.302638 1 Na s 65 0.257386 5 C pz 13 0.217342 1 Na pz 62 0.176262 5 C s 9 0.163332 1 Na pz 55 0.121597 4 C pz - + Vector 29 Occ=0.000000D+00 E= 1.706086D-01 Symmetry=b2 - MO Center= 4.5D-16, -7.9D-13, 7.9D-01, r^2= 9.7D+00 + MO Center= 3.0D-18, -1.9D-14, 7.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.225203 6 H s 78 -1.225203 7 H s @@ -7745,9 +8108,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.506932 1 Na py 64 0.323621 5 C py 54 -0.149282 4 C py 4 -0.140060 1 Na py 50 0.108125 4 C py 24 0.084383 2 O s - + Vector 30 Occ=0.000000D+00 E= 1.788532D-01 Symmetry=b1 - MO Center= -1.9D-15, -6.0D-16, -1.9D+00, r^2= 7.8D+00 + MO Center= 2.4D-16, 1.1D-15, -1.9D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.384146 1 Na px 11 -0.858133 1 Na px @@ -7755,9 +8118,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.104938 3 O px 21 -0.097450 2 O px 35 -0.097450 3 O px 53 0.054849 4 C px 63 0.041179 5 C px 49 0.028564 4 C px - + Vector 31 Occ=0.000000D+00 E= 2.030804D-01 Symmetry=b2 - MO Center= -2.8D-16, 3.8D-15, -3.1D-01, r^2= 1.1D+01 + MO Center= -4.4D-16, 4.9D-15, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.143442 1 Na py 76 -1.063315 6 H s @@ -7765,9 +8128,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.677681 1 Na py 64 -0.285593 5 C py 4 -0.169336 1 Na py 24 0.162134 2 O s 38 -0.162134 3 O s 54 0.150736 4 C py - + Vector 32 Occ=0.000000D+00 E= 2.371292D-01 Symmetry=a1 - MO Center= 1.6D-16, -2.4D-14, -9.0D-01, r^2= 8.2D+00 + MO Center= -1.5D-15, -1.4D-14, -9.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.517845 1 Na pz 66 -1.287571 5 C s @@ -7775,9 +8138,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 0.866039 4 C pz 69 0.840297 5 C pz 13 -0.748761 1 Na pz 10 -0.573861 1 Na s 24 -0.367704 2 O s 38 -0.367704 3 O s - + Vector 33 Occ=0.000000D+00 E= 2.871855D-01 Symmetry=a1 - MO Center= -8.4D-16, 3.7D-15, 9.4D-01, r^2= 5.2D+00 + MO Center= 5.1D-16, 9.3D-16, 9.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.927254 4 C s 69 1.911858 5 C pz @@ -7785,9 +8148,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.677143 1 Na pz 6 -0.437978 1 Na s 27 -0.364857 2 O pz 41 -0.364857 3 O pz 76 -0.348608 6 H s 78 -0.348608 7 H s - + Vector 34 Occ=0.000000D+00 E= 3.766423D-01 Symmetry=a1 - MO Center= -8.6D-17, 1.5D-15, -9.8D-02, r^2= 3.7D+00 + MO Center= -8.9D-17, -4.8D-17, -9.8D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.953815 4 C pz 52 -1.470675 4 C s @@ -7795,9 +8158,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 66 -1.014577 5 C s 69 0.993030 5 C pz 26 0.768554 2 O py 40 -0.768554 3 O py 51 0.417154 4 C pz 9 0.322484 1 Na pz - + Vector 35 Occ=0.000000D+00 E= 3.851003D-01 Symmetry=b2 - MO Center= 4.1D-17, -9.1D-16, 6.7D-01, r^2= 4.6D+00 + MO Center= 4.9D-17, -4.8D-15, 6.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.600400 4 C py 24 1.569645 2 O s @@ -7805,17 +8168,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 76 -0.798198 6 H s 78 0.798198 7 H s 26 0.491410 2 O py 40 0.491410 3 O py 27 0.468454 2 O pz 41 -0.468454 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.150938D-01 Symmetry=a2 - MO Center= 7.2D-16, 2.1D-15, -1.9D+00, r^2= 2.8D+00 + MO Center= 3.1D-16, -3.3D-16, -1.9D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.999579 1 Na d -2 21 0.099491 2 O px 35 -0.099491 3 O px 25 0.032286 2 O px 39 -0.032286 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.213931D-01 Symmetry=b1 - MO Center= 5.6D-15, 2.8D-15, -1.8D+00, r^2= 3.1D+00 + MO Center= -7.6D-15, 3.8D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.968250 1 Na d 1 53 -0.252059 4 C px @@ -7823,9 +8186,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 0.141157 3 O px 25 0.116997 2 O px 39 0.116997 3 O px 67 0.054540 5 C px 31 -0.028640 2 O d 1 45 -0.028640 3 O d 1 - + Vector 38 Occ=0.000000D+00 E= 4.229350D-01 Symmetry=a1 - MO Center= -5.2D-15, -1.3D-14, -1.5D+00, r^2= 4.2D+00 + MO Center= 8.6D-15, -7.2D-15, -1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.920623 1 Na d 2 55 0.847375 4 C pz @@ -7833,9 +8196,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.382131 2 O s 38 0.382131 3 O s 26 0.271332 2 O py 40 -0.271332 3 O py 51 0.268394 4 C pz 16 0.248880 1 Na d 0 - + Vector 39 Occ=0.000000D+00 E= 5.490792D-01 Symmetry=b2 - MO Center= -3.8D-16, -9.6D-15, -1.5D+00, r^2= 4.2D+00 + MO Center= 1.7D-16, -1.1D-14, -1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.217602 1 Na d -1 54 -0.980835 4 C py @@ -7843,9 +8206,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.435227 3 O pz 23 -0.240311 2 O pz 37 0.240311 3 O pz 76 0.215346 6 H s 78 -0.215346 7 H s 24 -0.173321 2 O s - + Vector 40 Occ=0.000000D+00 E= 5.751600D-01 Symmetry=a1 - MO Center= -1.7D-16, 3.5D-14, -8.1D-01, r^2= 5.3D+00 + MO Center= -1.7D-16, 4.2D-14, -8.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.129926 1 Na pz 16 1.130400 1 Na d 0 @@ -7853,9 +8216,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 0.792643 4 C pz 48 -0.433222 4 C s 66 -0.417036 5 C s 18 -0.379015 1 Na d 2 52 0.372079 4 C s 65 -0.310692 5 C pz - + Vector 41 Occ=0.000000D+00 E= 5.914004D-01 Symmetry=b1 - MO Center= -8.7D-17, -2.3D-16, 1.4D+00, r^2= 2.8D+00 + MO Center= -1.8D-16, -1.1D-17, 1.4D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.889323 5 C px 67 -0.698739 5 C px @@ -7863,9 +8226,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.203981 1 Na d 1 11 0.145680 1 Na px 25 0.060243 2 O px 39 0.060243 3 O px 21 0.058867 2 O px 35 0.058867 3 O px - + Vector 42 Occ=0.000000D+00 E= 5.945875D-01 Symmetry=a1 - MO Center= 5.4D-16, 5.8D-15, 1.5D+00, r^2= 3.1D+00 + MO Center= 2.5D-17, 9.3D-15, 1.5D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.408809 5 C pz 52 1.010323 4 C s @@ -7873,9 +8236,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 0.599600 4 C pz 16 -0.311385 1 Na d 0 75 -0.270559 6 H s 77 -0.270559 7 H s 66 -0.219193 5 C s 76 -0.165231 6 H s - + Vector 43 Occ=0.000000D+00 E= 6.426797D-01 Symmetry=b2 - MO Center= -1.4D-16, 9.8D-15, 6.0D-01, r^2= 1.7D+00 + MO Center= -1.2D-16, 9.6D-15, 6.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.155242 4 C py 50 -1.049920 4 C py @@ -7883,9 +8246,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 -0.252019 2 O py 36 -0.252019 3 O py 68 0.244901 5 C py 76 0.202696 6 H s 78 -0.202696 7 H s 57 -0.133267 4 C d -1 - + Vector 44 Occ=0.000000D+00 E= 6.786611D-01 Symmetry=b1 - MO Center= -2.5D-16, -8.5D-16, 1.2D+00, r^2= 3.4D+00 + MO Center= -1.5D-16, -2.0D-16, 1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.537777 4 C px 67 -1.114966 5 C px @@ -7893,9 +8256,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 0.344168 1 Na d 1 25 -0.197395 2 O px 39 -0.197395 3 O px 7 -0.191170 1 Na px 59 -0.047232 4 C d 1 28 -0.044449 2 O d -2 - + Vector 45 Occ=0.000000D+00 E= 7.038544D-01 Symmetry=a1 - MO Center= -1.8D-16, -1.7D-14, 1.3D+00, r^2= 3.3D+00 + MO Center= 8.9D-17, -2.3D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.508282 4 C s 48 -0.996300 4 C s @@ -7903,9 +8266,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 75 -0.443269 6 H s 77 -0.443269 7 H s 16 -0.316855 1 Na d 0 65 0.287406 5 C pz 10 -0.259424 1 Na s 13 -0.236011 1 Na pz - + Vector 46 Occ=0.000000D+00 E= 8.398183D-01 Symmetry=b2 - MO Center= 1.8D-18, 7.2D-15, 2.1D+00, r^2= 3.0D+00 + MO Center= -7.5D-17, 1.2D-15, 2.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.528877 5 C py 54 -2.506107 4 C py @@ -7913,9 +8276,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 64 -1.159818 5 C py 24 -1.102072 2 O s 38 1.102072 3 O s 27 -0.409226 2 O pz 41 0.409226 3 O pz 26 -0.315488 2 O py - + Vector 47 Occ=0.000000D+00 E= 9.084157D-01 Symmetry=a1 - MO Center= 1.7D-16, 7.5D-14, 5.3D-01, r^2= 4.7D+00 + MO Center= 1.0D-16, 8.3D-14, 5.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.513934 4 C s 55 -2.417702 4 C pz @@ -7923,9 +8286,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 -1.181859 4 C s 24 -1.068954 2 O s 38 -1.068954 3 O s 66 1.058460 5 C s 16 -0.882996 1 Na d 0 76 -0.642754 6 H s - + Vector 48 Occ=0.000000D+00 E= 9.391356D-01 Symmetry=a1 - MO Center= 2.5D-17, -2.1D-15, 8.9D-01, r^2= 5.1D+00 + MO Center= 4.1D-17, -1.2D-12, 8.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 3.201737 4 C pz 69 1.632241 5 C pz @@ -7933,9 +8296,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 1.047308 1 Na s 9 1.052118 1 Na pz 76 -0.825305 6 H s 78 -0.825305 7 H s 16 0.680088 1 Na d 0 51 -0.638259 4 C pz - + Vector 49 Occ=0.000000D+00 E= 9.431502D-01 Symmetry=b2 - MO Center= 8.6D-16, 1.3D-13, 7.1D-01, r^2= 5.0D+00 + MO Center= 4.1D-16, 1.3D-12, 7.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.873456 4 C py 26 0.923246 2 O py @@ -7943,9 +8306,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.835016 3 O s 68 -0.798795 5 C py 75 -0.539633 6 H s 77 0.539633 7 H s 27 0.509791 2 O pz 41 -0.509791 3 O pz - + Vector 50 Occ=0.000000D+00 E= 9.645547D-01 Symmetry=a1 - MO Center= -3.1D-16, -1.5D-13, 6.5D-01, r^2= 4.7D+00 + MO Center= 1.9D-17, -1.1D-13, 6.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.623342 4 C s 66 -1.667107 5 C s @@ -7953,18 +8316,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 40 1.159737 3 O py 62 1.100571 5 C s 24 -0.855107 2 O s 38 -0.855107 3 O s 76 0.734942 6 H s 78 0.734942 7 H s - + Vector 51 Occ=0.000000D+00 E= 9.934842D-01 Symmetry=a2 - MO Center= -9.4D-16, -2.2D-14, -3.2D-02, r^2= 2.7D+00 + MO Center= -6.7D-16, -1.6D-14, -3.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.807827 2 O px 39 -0.807827 3 O px 21 -0.679641 2 O px 35 0.679641 3 O px 14 0.229163 1 Na d -2 70 -0.044979 5 C d -2 28 -0.032873 2 O d -2 42 -0.032873 3 O d -2 - + Vector 52 Occ=0.000000D+00 E= 1.076450D+00 Symmetry=b2 - MO Center= 3.5D-17, 2.2D-14, 8.9D-01, r^2= 3.7D+00 + MO Center= 7.5D-17, -2.1D-15, 8.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.323818 4 C py 68 -1.700355 5 C py @@ -7972,9 +8335,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 75 -0.606916 6 H s 77 0.606916 7 H s 26 -0.486697 2 O py 40 -0.486697 3 O py 22 0.404366 2 O py 36 0.404366 3 O py - + Vector 53 Occ=0.000000D+00 E= 1.099561D+00 Symmetry=a1 - MO Center= -9.3D-17, -6.2D-14, 1.3D+00, r^2= 3.9D+00 + MO Center= -1.1D-17, -1.5D-14, 1.3D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 6.293580 5 C s 55 -4.680183 4 C pz @@ -7982,9 +8345,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 62 -1.544097 5 C s 48 0.998673 4 C s 9 -0.923111 1 Na pz 6 -0.894672 1 Na s 26 -0.736152 2 O py 40 0.736152 3 O py - + Vector 54 Occ=0.000000D+00 E= 1.120129D+00 Symmetry=b1 - MO Center= 1.1D-16, 2.3D-14, -4.6D-02, r^2= 3.0D+00 + MO Center= -3.7D-17, 1.7D-14, -4.6D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.068336 2 O px 39 1.068336 3 O px @@ -7992,9 +8355,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -0.664816 3 O px 17 0.269770 1 Na d 1 7 -0.218738 1 Na px 67 0.134758 5 C px 49 0.103646 4 C px 28 -0.065688 2 O d -2 - + Vector 55 Occ=0.000000D+00 E= 1.179882D+00 Symmetry=a1 - MO Center= 4.0D-17, -2.6D-14, 1.2D-01, r^2= 3.5D+00 + MO Center= 3.2D-17, -1.3D-14, 1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.245135 4 C s 27 -1.298986 2 O pz @@ -8002,9 +8365,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.805781 1 Na s 9 -0.713884 1 Na pz 24 -0.605479 2 O s 38 -0.605479 3 O s 23 0.596114 2 O pz 37 0.596114 3 O pz - + Vector 56 Occ=0.000000D+00 E= 1.331926D+00 Symmetry=b2 - MO Center= -2.6D-17, 2.5D-14, -1.6D-01, r^2= 3.8D+00 + MO Center= -6.3D-17, 1.3D-14, -1.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.487930 2 O pz 41 -1.487930 3 O pz @@ -8012,9 +8375,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 -0.719479 1 Na d -1 23 -0.652487 2 O pz 37 0.652487 3 O pz 68 0.490786 5 C py 24 0.472458 2 O s 38 -0.472458 3 O s - + Vector 57 Occ=0.000000D+00 E= 1.400522D+00 Symmetry=b1 - MO Center= -5.3D-17, 1.0D-13, 9.1D-01, r^2= 1.6D+00 + MO Center= 3.3D-18, 9.9D-14, 9.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.628089 4 C d 1 73 -0.502403 5 C d 1 @@ -8022,9 +8385,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 -0.234958 3 O d -2 17 0.143361 1 Na d 1 63 0.121049 5 C px 49 -0.111945 4 C px 25 -0.085724 2 O px 39 -0.085724 3 O px - + Vector 58 Occ=0.000000D+00 E= 1.448096D+00 Symmetry=a2 - MO Center= -5.3D-17, -4.0D-14, 3.3D-01, r^2= 1.5D+00 + MO Center= -4.2D-17, -3.8D-14, 3.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.605285 4 C d -2 28 -0.291822 2 O d -2 @@ -8032,9 +8395,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 -0.262398 3 O d 1 70 0.210977 5 C d -2 25 0.140546 2 O px 39 -0.140546 3 O px 14 0.094087 1 Na d -2 21 0.055317 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.711092D+00 Symmetry=a2 - MO Center= -2.7D-17, 4.6D-15, 1.9D+00, r^2= 9.0D-01 + MO Center= 2.8D-16, 4.5D-15, 1.9D+00, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.971117 5 C d -2 28 0.123921 2 O d -2 @@ -8042,9 +8405,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 0.082161 3 O d 1 56 -0.068394 4 C d -2 21 -0.051036 2 O px 35 0.051036 3 O px 25 0.045550 2 O px 39 -0.045550 3 O px - + Vector 60 Occ=0.000000D+00 E= 1.727191D+00 Symmetry=a1 - MO Center= 1.3D-16, -4.6D-14, -1.7D-01, r^2= 3.0D+00 + MO Center= 8.9D-17, -3.1D-14, -1.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.456281 2 O s 38 2.456281 3 O s @@ -8052,9 +8415,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 -1.103653 3 O s 9 -0.930968 1 Na pz 6 -0.900450 1 Na s 26 0.880446 2 O py 40 -0.880446 3 O py 66 -0.859502 5 C s - + Vector 61 Occ=0.000000D+00 E= 1.768722D+00 Symmetry=a1 - MO Center= 3.8D-17, 6.1D-14, 6.1D-01, r^2= 2.0D+00 + MO Center= -2.3D-17, 7.6D-14, 6.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.589018 4 C s 66 -1.210752 5 C s @@ -8062,9 +8425,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 0.825655 4 C pz 48 -0.580874 4 C s 20 0.527682 2 O s 34 0.527682 3 O s 58 0.416636 4 C d 0 27 -0.408029 2 O pz - + Vector 62 Occ=0.000000D+00 E= 1.835751D+00 Symmetry=b2 - MO Center= 3.8D-17, 2.4D-13, 1.1D-01, r^2= 2.0D+00 + MO Center= 4.1D-17, 2.4D-13, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565314 2 O d 0 44 -0.565314 3 O d 0 @@ -8072,9 +8435,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 0.288232 1 Na d -1 22 0.274448 2 O py 36 0.274448 3 O py 24 0.273076 2 O s 38 -0.273076 3 O s 8 0.264446 1 Na py - + Vector 63 Occ=0.000000D+00 E= 1.862998D+00 Symmetry=a2 - MO Center= 7.8D-16, 3.2D-12, -6.4D-02, r^2= 1.9D+00 + MO Center= 8.7D-16, 3.2D-12, -6.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.546356 2 O d 1 45 -0.546356 3 O d 1 @@ -8082,9 +8445,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 0.127035 1 Na d -2 25 0.088593 2 O px 39 -0.088593 3 O px 21 -0.056571 2 O px 35 0.056571 3 O px 70 -0.028033 5 C d -2 - + Vector 64 Occ=0.000000D+00 E= 1.875704D+00 Symmetry=b1 - MO Center= -6.0D-19, -3.2D-12, 2.4D-01, r^2= 2.4D+00 + MO Center= -3.9D-18, -3.2D-12, 2.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.614277 2 O d 1 45 0.614277 3 O d 1 @@ -8092,9 +8455,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 -0.220032 3 O d -2 17 0.209134 1 Na d 1 7 -0.140539 1 Na px 67 0.122287 5 C px 59 0.111506 4 C d 1 25 0.106145 2 O px - + Vector 65 Occ=0.000000D+00 E= 1.902084D+00 Symmetry=b2 - MO Center= -7.4D-16, 7.4D-14, 7.4D-02, r^2= 2.6D+00 + MO Center= -7.4D-16, 2.9D-14, 7.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.380698 4 C py 24 3.228122 2 O s @@ -8102,9 +8465,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -1.142539 2 O s 34 1.142539 3 O s 26 0.737351 2 O py 40 0.737351 3 O py 76 -0.526164 6 H s 78 0.526164 7 H s - + Vector 66 Occ=0.000000D+00 E= 1.944674D+00 Symmetry=a1 - MO Center= 1.0D-16, -9.8D-14, 3.2D-01, r^2= 2.4D+00 + MO Center= 1.4D-16, -1.1D-13, 3.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 -2.209786 4 C pz 52 2.083580 4 C s @@ -8112,9 +8475,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.787974 1 Na pz 66 0.775162 5 C s 6 -0.753898 1 Na s 26 -0.544428 2 O py 40 0.544428 3 O py 30 0.515740 2 O d 0 - + Vector 67 Occ=0.000000D+00 E= 2.001196D+00 Symmetry=b2 - MO Center= -1.2D-17, -1.0D-13, 3.1D-01, r^2= 2.2D+00 + MO Center= 3.1D-18, -8.4D-14, 3.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.295001 4 C py 24 1.433069 2 O s @@ -8122,9 +8485,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 27 0.627096 2 O pz 41 -0.627096 3 O pz 32 0.464961 2 O d 2 46 -0.464961 3 O d 2 57 -0.419534 4 C d -1 71 0.408022 5 C d -1 - + Vector 68 Occ=0.000000D+00 E= 2.076178D+00 Symmetry=a1 - MO Center= 1.3D-17, -8.9D-14, 1.2D+00, r^2= 2.1D+00 + MO Center= 6.3D-17, -8.7D-14, 1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.463945 5 C s 55 -0.976613 4 C pz @@ -8132,9 +8495,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.589868 3 O s 62 -0.453221 5 C s 60 -0.414468 4 C d 2 75 -0.391046 6 H s 77 -0.391046 7 H s 69 -0.368559 5 C pz - + Vector 69 Occ=0.000000D+00 E= 2.092767D+00 Symmetry=b1 - MO Center= 2.4D-17, -2.2D-14, 8.6D-01, r^2= 2.3D+00 + MO Center= 2.7D-17, -2.2D-14, 8.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.701820 5 C d 1 53 -0.599646 4 C px @@ -8142,9 +8505,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.393291 2 O d 1 45 -0.393291 3 O d 1 25 0.322343 2 O px 39 0.322343 3 O px 67 0.274409 5 C px 49 -0.240545 4 C px - + Vector 70 Occ=0.000000D+00 E= 2.121221D+00 Symmetry=b2 - MO Center= -9.6D-17, 3.3D-14, 1.4D+00, r^2= 2.4D+00 + MO Center= -3.7D-17, 2.6D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.047682 4 C py 24 1.542251 2 O s @@ -8152,9 +8515,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 71 -0.766087 5 C d -1 75 -0.638332 6 H s 77 0.638332 7 H s 20 -0.502613 2 O s 34 0.502613 3 O s 27 0.465599 2 O pz - + Vector 71 Occ=0.000000D+00 E= 2.190436D+00 Symmetry=a1 - MO Center= 7.9D-17, -5.9D-14, 1.3D+00, r^2= 2.0D+00 + MO Center= 8.1D-17, -5.2D-14, 1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.378606 4 C pz 69 0.814206 5 C pz @@ -8162,9 +8525,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 72 -0.573215 5 C d 0 24 0.547258 2 O s 38 0.547258 3 O s 60 0.470903 4 C d 2 75 -0.341662 6 H s 77 -0.341662 7 H s - + Vector 72 Occ=0.000000D+00 E= 2.471842D+00 Symmetry=a1 - MO Center= 3.2D-16, -3.7D-15, 1.2D+00, r^2= 1.8D+00 + MO Center= 3.1D-16, -1.5D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.008171 5 C s 52 -2.463451 4 C s @@ -8172,9 +8535,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 72 0.860392 5 C d 0 60 0.620059 4 C d 2 58 -0.500892 4 C d 0 48 0.442107 4 C s 51 -0.374360 4 C pz 65 -0.326644 5 C pz - + Vector 73 Occ=0.000000D+00 E= 2.506275D+00 Symmetry=b1 - MO Center= -2.4D-16, -3.7D-14, 4.9D-01, r^2= 1.7D+00 + MO Center= -2.3D-16, -3.8D-14, 4.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.888491 4 C d 1 28 -0.592757 2 O d -2 @@ -8182,18 +8545,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 -0.293685 2 O px 39 -0.293685 3 O px 53 0.218250 4 C px 49 0.195106 4 C px 17 -0.074521 1 Na d 1 7 0.066097 1 Na px - + Vector 74 Occ=0.000000D+00 E= 2.668592D+00 Symmetry=a2 - MO Center= 1.5D-16, 3.4D-16, 3.0D-01, r^2= 1.6D+00 + MO Center= 7.9D-17, 6.7D-17, 3.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.038509 4 C d -2 28 0.548506 2 O d -2 42 0.548506 3 O d -2 31 -0.426351 2 O d 1 45 0.426351 3 O d 1 25 0.253569 2 O px 39 -0.253569 3 O px 70 -0.109695 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.815019D+00 Symmetry=b2 - MO Center= -9.4D-18, 1.2D-13, 5.4D-01, r^2= 2.1D+00 + MO Center= -1.1D-17, 4.6D-14, 5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.257195 2 O s 38 -2.257195 3 O s @@ -8201,9 +8564,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.915016 3 O pz 50 0.843823 4 C py 20 -0.831798 2 O s 34 0.831798 3 O s 26 0.803170 2 O py 40 0.803170 3 O py - + Vector 76 Occ=0.000000D+00 E= 2.944100D+00 Symmetry=a1 - MO Center= -3.6D-18, -4.1D-13, 1.6D-01, r^2= 2.2D+00 + MO Center= -5.0D-18, -5.1D-13, 1.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -2.654460 4 C s 24 2.506615 2 O s @@ -8211,9 +8574,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 1.448700 2 O py 40 -1.448700 3 O py 48 -1.375662 4 C s 32 -0.720107 2 O d 2 46 -0.720107 3 O d 2 20 -0.706372 2 O s - + Vector 77 Occ=0.000000D+00 E= 3.005429D+00 Symmetry=b2 - MO Center= 3.2D-17, 2.1D-13, 4.6D-01, r^2= 2.2D+00 + MO Center= 6.0D-17, 3.8D-13, 4.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.942029 2 O s 38 -1.942029 3 O s @@ -8221,9 +8584,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 57 -1.153849 4 C d -1 26 0.937770 2 O py 40 0.937770 3 O py 32 -0.619318 2 O d 2 46 0.619318 3 O d 2 68 -0.589705 5 C py - + Vector 78 Occ=0.000000D+00 E= 3.114326D+00 Symmetry=a1 - MO Center= -3.0D-17, 4.6D-14, 3.5D-01, r^2= 1.8D+00 + MO Center= -3.0D-17, 4.9D-14, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.136595 4 C s 58 -0.990040 4 C d 0 @@ -8231,7 +8594,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.805311 3 O s 29 -0.748314 2 O d -1 43 0.748314 3 O d -1 27 -0.632931 2 O pz 41 -0.632931 3 O pz 48 0.632634 4 C s - + alpha - beta orbital overlaps ----------------------------- @@ -8280,7 +8643,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Expectation value of S2: -------------------------- = 0.7545 (Exact = 0.7500) - + center of mass -------------- @@ -8288,97 +8651,109 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 702.048095801692 0.000000000000 0.000000000000 - 0.000000000000 552.210562913168 0.000000000000 - 0.000000000000 0.000000000000 149.837532888524 - + 702.048095798855 0.000000000000 0.000000000000 + 0.000000000000 552.210562911045 0.000000000000 + 0.000000000000 0.000000000000 149.837532887810 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 -0.000000 0.000000 1 0 0 1 -2.364699 -2.264948 1.074816 -1.174567 - + 2 2 0 0 -20.398714 -11.231350 -9.167364 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -26.393861 -52.767408 -51.635497 78.009044 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -5.352584 -157.159531 -143.555646 295.362594 - + + +------------------------------------------------------------ +EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=1048576 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 2 1 0 1 1 + data(b): 1.05e+06 5.24e+05 0.00e+00 5.24e+05 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + Parallel integral file used 31 records with 0 large values Line search: step= 1.00 grad=-5.6D-04 hess= 1.0D-04 energy= -390.213097 mode=downhill new step= 2.70 predicted energy= -390.213400 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 2 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 na 11.0000 0.00000000 0.00000000 -1.97397469 - 2 o 8.0000 0.00000000 -1.12622511 -0.02404142 - 3 o 8.0000 0.00000000 1.12622511 -0.02404142 - 4 c 6.0000 0.00000000 0.00000000 0.58639603 - 5 c 6.0000 0.00000000 0.00000000 2.06732278 - 6 h 1.0000 0.00000000 -0.92642917 2.63439060 - 7 h 1.0000 0.00000000 0.92642917 2.63439060 - + 1 na 11.0000 0.00000000 0.00000000 -1.97397474 + 2 o 8.0000 0.00000000 -1.12622512 -0.02404143 + 3 o 8.0000 0.00000000 1.12622512 -0.02404143 + 4 c 6.0000 0.00000000 0.00000000 0.58639604 + 5 c 6.0000 0.00000000 0.00000000 2.06732279 + 6 h 1.0000 0.00000000 -0.92642916 2.63439062 + 7 h 1.0000 0.00000000 0.92642916 2.63439062 + Atomic Mass ----------- - + na 22.989800 o 15.994910 c 12.000000 h 1.007825 - - Effective nuclear repulsion energy (a.u.) 169.7168678181 + + Effective nuclear repulsion energy (a.u.) 169.7168656599 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -1.7145300267 - + 0.0000000000 0.0000000000 -1.7145309436 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 4 5 6 - - + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -8393,18 +8768,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + a1 35 a2 7 b1 14 b2 22 - - in cosmo_initialize ... - + + solvent parameters - solvname_short: unkn - solvname_long: unknown + solvname_short: h2o + solvname_long: water dielec: 78.4000 + dielecinf: 1.7769 --------------- -cosmo- solvent @@ -8414,17 +8789,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian - van der Waals surface + solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.73027126 1.755 - 2 0.00000000 -2.12825686 -0.04543170 1.720 - 3 0.00000000 2.12825686 -0.04543170 1.720 - 4 0.00000000 0.00000000 1.10812781 2.000 - 5 0.00000000 0.00000000 3.90667358 2.000 - 6 0.00000000 -1.75069728 4.97827638 1.300 - 7 0.00000000 1.75069728 4.97827638 1.300 + 1 0.00000000 0.00000000 -3.73027137 1.755 + 2 0.00000000 -2.12825688 -0.04543171 1.720 + 3 0.00000000 2.12825688 -0.04543171 1.720 + 4 0.00000000 0.00000000 1.10812783 2.000 + 5 0.00000000 0.00000000 3.90667360 2.000 + 6 0.00000000 -1.75069727 4.97827642 1.300 + 7 0.00000000 1.75069727 4.97827642 1.300 number of segments per atom = 32 number of points per atom = 32 atom ( nspa, nppa ) @@ -8438,7 +8813,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 ( 16, 0 ) 0 number of -cosmo- surface points = 116 molecular surface = 107.859 angstrom**2 - molecular volume = 85.286 angstrom**3 + molecular volume = 64.055 angstrom**3 G(cav/disp) = 1.399 kcal/mol -lineq- algorithm = 0 -bem- low level = 2 @@ -8459,7 +8834,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -8477,7 +8852,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -8486,7 +8861,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -8501,7 +8876,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -8516,7 +8891,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -8530,16 +8905,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -8547,17 +8922,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -8565,162 +8940,244 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - Time after variat. SCF: 6.9 - Time prior to 1st pass: 6.9 - Local filesystem for scratch_dir + + Time after variat. SCF: 18.3 + Time prior to 1st pass: 18.3 Integral file = ./cosmo_h2cco2na_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 590458 + Max. records in memory = 15 Max. records in file = 120109 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.206D+05 #integrals = 1.261D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 0 moved= 0 time= 0.0 +File balance: exchanges= 3 moved= 6 time= 0.0 - Local filesystem for scratch_dir Grid_pts file = ./cosmo_h2cco2na_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 3148859 + Max. records in memory = 12 Max. recs in file = 640537 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.08 25078726 - Stack Space remaining (MW): 26.21 26213516 + Heap Space remaining (MW): 11.97 11971524 + Stack Space remaining (MW): 13.11 13106324 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1658407538 -5.60D+02 1.77D-03 2.63D-03 7.1 + d= 0,ls=0.0,diis 1 -390.1658407519 -5.60D+02 1.77D-03 2.63D-03 18.9 1.77D-03 2.56D-03 - d= 0,ls=0.0,diis 2 -390.1684980779 -2.66D-03 4.69D-04 1.35D-03 7.2 + d= 0,ls=0.0,diis 2 -390.1684980760 -2.66D-03 4.69D-04 1.35D-03 19.1 4.51D-04 1.29D-03 - d= 0,ls=0.0,diis 3 -390.1689876868 -4.90D-04 1.40D-04 2.39D-04 7.3 + d= 0,ls=0.0,diis 3 -390.1689876850 -4.90D-04 1.40D-04 2.39D-04 19.3 1.37D-04 2.38D-04 - d= 0,ls=0.0,diis 4 -390.1690615064 -7.38D-05 5.06D-05 5.50D-05 7.3 + d= 0,ls=0.0,diis 4 -390.1690615046 -7.38D-05 5.06D-05 5.50D-05 19.5 4.88D-05 5.32D-05 - d= 0,ls=0.0,diis 5 -390.1690820511 -2.05D-05 1.24D-05 1.73D-06 7.4 + d= 0,ls=0.0,diis 5 -390.1690820493 -2.05D-05 1.24D-05 1.73D-06 19.7 1.18D-05 1.57D-06 - d= 0,ls=0.0,diis 6 -390.1690828910 -8.40D-07 2.23D-06 2.07D-08 7.5 + d= 0,ls=0.0,diis 6 -390.1690828892 -8.40D-07 2.23D-06 2.07D-08 20.0 2.04D-06 1.48D-08 + Alternative 1 + -atmefc- energy = 0.340225772290 + -elcefc- energy = -0.421812177593 + -efcefc- energy = 0.040793202651 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.040793202651 + -allefc- energy = -0.081586405303 -0.081586405303 + -ecos - energy = 0.381018974942 + Alternative 2 + -atmefc- energy = 0.340225772290 + -elcefc- energy = -0.421812177593 + -allefc- energy = -0.081586405303 + -solnrg- energy = -0.040793202651 + -ecos - energy = 0.381018974942 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.08 25078726 - Stack Space remaining (MW): 26.21 26213516 + Heap Space remaining (MW): 11.97 11971524 + Stack Space remaining (MW): 13.11 13106324 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2098761039 -4.08D-02 1.57D-03 2.49D-03 7.6 + d= 0,ls=0.0,diis 1 -390.2098761037 -4.08D-02 1.57D-03 2.49D-03 20.2 1.57D-03 2.44D-03 - d= 0,ls=0.0,diis 2 -390.2130804791 -3.20D-03 3.66D-04 8.31D-04 7.7 + Alternative 1 + -atmefc- energy = 0.365003406074 + -elcefc- energy = -0.460659419382 + -efcefc- energy = 0.047828006654 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.047828006654 + -allefc- energy = -0.095656013308 -0.095656013308 + -ecos - energy = 0.412831412728 + Alternative 2 + -atmefc- energy = 0.365003406074 + -elcefc- energy = -0.460659419382 + -allefc- energy = -0.095656013308 + -solnrg- energy = -0.047828006654 + -ecos - energy = 0.412831412728 + d= 0,ls=0.0,diis 2 -390.2130804790 -3.20D-03 3.66D-04 8.31D-04 20.5 3.49D-04 8.02D-04 - d= 0,ls=0.0,diis 3 -390.2132957155 -2.15D-04 1.43D-04 3.39D-04 7.8 + Alternative 1 + -atmefc- energy = 0.353641099158 + -elcefc- energy = -0.448205367792 + -efcefc- energy = 0.047282134317 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.047282134317 + -allefc- energy = -0.094564268634 -0.094564268634 + -ecos - energy = 0.400923233475 + Alternative 2 + -atmefc- energy = 0.353641099158 + -elcefc- energy = -0.448205367792 + -allefc- energy = -0.094564268634 + -solnrg- energy = -0.047282134317 + -ecos - energy = 0.400923233475 + d= 0,ls=0.0,diis 3 -390.2132957155 -2.15D-04 1.43D-04 3.39D-04 20.7 1.40D-04 3.34D-04 - d= 0,ls=0.0,diis 4 -390.2134089207 -1.13D-04 4.49D-05 4.06D-05 7.9 + Alternative 1 + -atmefc- energy = 0.355918131479 + -elcefc- energy = -0.451109311780 + -efcefc- energy = 0.047595590151 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.047595590151 + -allefc- energy = -0.095191180301 -0.095191180301 + -ecos - energy = 0.403513721630 + Alternative 2 + -atmefc- energy = 0.355918131479 + -elcefc- energy = -0.451109311780 + -allefc- energy = -0.095191180301 + -solnrg- energy = -0.047595590151 + -ecos - energy = 0.403513721630 + d= 0,ls=0.0,diis 4 -390.2134089207 -1.13D-04 4.49D-05 4.06D-05 20.9 4.46D-05 4.00D-05 - d= 0,ls=0.0,diis 5 -390.2134252347 -1.63D-05 1.00D-05 1.12D-06 8.0 + Alternative 1 + -atmefc- energy = 0.356484822100 + -elcefc- energy = -0.451814398968 + -efcefc- energy = 0.047664788434 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.047664788434 + -allefc- energy = -0.095329576868 -0.095329576868 + -ecos - energy = 0.404149610534 + Alternative 2 + -atmefc- energy = 0.356484822100 + -elcefc- energy = -0.451814398968 + -allefc- energy = -0.095329576868 + -solnrg- energy = -0.047664788434 + -ecos - energy = 0.404149610534 + d= 0,ls=0.0,diis 5 -390.2134252346 -1.63D-05 1.00D-05 1.12D-06 21.2 8.78D-06 9.36D-07 - d= 0,ls=0.0,diis 6 -390.2134257577 -5.23D-07 1.46D-06 1.73D-08 8.1 + Alternative 1 + -atmefc- energy = 0.356035221034 + -elcefc- energy = -0.451386106266 + -efcefc- energy = 0.047675442616 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.047675442616 + -allefc- energy = -0.095350885232 -0.095350885232 + -ecos - energy = 0.403710663650 + Alternative 2 + -atmefc- energy = 0.356035221034 + -elcefc- energy = -0.451386106266 + -allefc- energy = -0.095350885232 + -solnrg- energy = -0.047675442616 + -ecos - energy = 0.403710663650 + d= 0,ls=0.0,diis 6 -390.2134257576 -5.23D-07 1.46D-06 1.73D-08 21.4 1.60D-06 1.81D-08 - Total DFT energy = -390.213425757690 - One electron energy = -878.928114383360 - Coulomb energy = 361.925259454434 - Exchange-Corr. energy = -43.331149278890 - Nuclear repulsion energy = 169.716867818092 + Total DFT energy = -390.213425757644 + One electron energy = -878.928110157881 + Coulomb energy = 361.925257330474 + Exchange-Corr. energy = -43.331149253828 + Nuclear repulsion energy = 169.716865659940 - COSMO energy = 0.403710632034 + COSMO energy = 0.403710663650 Numeric. integr. density = 40.999998684470 - Total iterative time = 1.2s + Total iterative time = 3.1s COSMO solvation results ----------------------- - gas phase energy = -390.169082890971 - sol phase energy = -390.213425757690 - (electrostatic) solvation energy = 0.044342866719 ( 27.83 kcal/mol) - + gas phase energy = -390.169082889170 + sol phase energy = -390.213425757644 + (electrostatic) solvation energy = 0.044342868474 ( 27.83 kcal/mol) + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 11.0 11.0 a2 1.0 1.0 b1 3.0 2.0 b2 6.0 6.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-3.844127D+01 Symmetry=a1 - MO Center= -1.4D-23, 7.6D-21, -2.0D+00, r^2= 7.7D-03 + MO Center= -1.4D-23, -1.9D-22, -2.0D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997729 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909571D+01 Symmetry=b2 - MO Center= -2.8D-17, -4.8D-10, -2.4D-02, r^2= 1.3D+00 + MO Center= 2.8D-17, -2.4D-10, -2.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703708 2 O s 33 -0.703708 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909564D+01 Symmetry=a1 - MO Center= -4.3D-21, 4.8D-10, -2.4D-02, r^2= 1.3D+00 + MO Center= -1.3D-20, 2.4D-10, -2.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703674 2 O s 33 0.703674 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027932D+01 Symmetry=a1 - MO Center= 3.3D-20, -1.5D-17, 5.9D-01, r^2= 2.8D-02 + MO Center= 1.6D-20, -1.3D-17, 5.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995143 4 C s 48 0.036463 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.019685D+01 Symmetry=a1 - MO Center= 2.5D-21, -3.4D-18, 2.1D+00, r^2= 2.8D-02 + MO Center= 4.2D-21, -4.9D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.994990 5 C s 62 0.035429 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.179755D+00 Symmetry=a1 - MO Center= -1.7D-17, 7.9D-19, -2.0D+00, r^2= 2.1D-01 + MO Center= 9.8D-18, 3.7D-18, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026715 1 Na s 1 -0.246119 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.113209D+00 Symmetry=a1 - MO Center= 2.1D-15, -1.3D-16, -1.9D+00, r^2= 3.6D-01 + MO Center= -7.1D-16, -6.4D-16, -1.9D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.979828 1 Na pz 24 0.046889 2 O s 38 0.046889 3 O s 20 0.041937 2 O s 34 0.041937 3 O s 48 0.033436 4 C s - + Vector 8 Occ=1.000000D+00 E=-1.112519D+00 Symmetry=b1 - MO Center= -2.0D-15, -2.5D-17, -2.0D+00, r^2= 2.4D-01 + MO Center= 6.7D-16, 3.3D-17, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.995989 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.111536D+00 Symmetry=b2 - MO Center= 1.7D-17, 1.5D-16, -2.0D+00, r^2= 2.4D-01 + MO Center= -8.6D-29, 7.0D-16, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.994629 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.023829D+00 Symmetry=a1 - MO Center= -5.9D-17, 3.1D-15, 1.1D-01, r^2= 1.2D+00 + MO Center= 1.7D-17, 6.3D-15, 1.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.279962 2 O s 34 0.279962 3 O s @@ -8728,9 +9185,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 0.254567 4 C s 5 -0.175507 1 Na pz 47 -0.132275 4 C s 19 -0.129401 2 O s 33 -0.129401 3 O s 22 0.098082 2 O py - + Vector 11 Occ=1.000000D+00 E=-9.330574D-01 Symmetry=b2 - MO Center= 7.8D-16, -1.1D-15, 1.3D-01, r^2= 1.4D+00 + MO Center= -3.0D-16, -7.1D-15, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.338607 2 O s 38 -0.338607 3 O s @@ -8738,9 +9195,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 -0.254072 4 C py 19 -0.152030 2 O s 33 0.152030 3 O s 22 0.075410 2 O py 36 0.075410 3 O py 23 0.050651 2 O pz - + Vector 12 Occ=1.000000D+00 E=-7.145438D-01 Symmetry=a1 - MO Center= -1.3D-16, -6.0D-17, 1.8D+00, r^2= 1.3D+00 + MO Center= -9.9D-17, 1.3D-15, 1.8D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.378102 5 C s 66 0.375148 5 C s @@ -8748,9 +9205,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 0.121654 4 C s 75 0.121576 6 H s 77 0.121576 7 H s 24 -0.112689 2 O s 38 -0.112689 3 O s 20 -0.094168 2 O s - + Vector 13 Occ=1.000000D+00 E=-5.137091D-01 Symmetry=a1 - MO Center= 2.4D-17, -2.5D-16, 1.2D+00, r^2= 2.7D+00 + MO Center= -6.6D-17, 4.0D-15, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.312272 5 C pz 48 -0.271271 4 C s @@ -8758,9 +9215,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 0.219851 3 O s 20 0.143343 2 O s 34 0.143343 3 O s 75 0.132966 6 H s 77 0.132966 7 H s 66 0.131952 5 C s - + Vector 14 Occ=1.000000D+00 E=-4.432202D-01 Symmetry=b2 - MO Center= 8.2D-16, 3.3D-14, 1.4D+00, r^2= 2.7D+00 + MO Center= -3.8D-16, -9.3D-15, 1.4D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.371490 5 C py 50 0.221194 4 C py @@ -8768,9 +9225,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 68 0.172437 5 C py 23 -0.169198 2 O pz 37 0.169198 3 O pz 24 0.162904 2 O s 38 -0.162904 3 O s 22 -0.125695 2 O py - + Vector 15 Occ=1.000000D+00 E=-4.362904D-01 Symmetry=a1 - MO Center= 1.4D-15, -1.9D-14, 5.0D-01, r^2= 2.4D+00 + MO Center= -2.3D-16, 7.7D-15, 5.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.342424 4 C pz 22 -0.304355 2 O py @@ -8778,18 +9235,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.205269 2 O s 38 0.205269 3 O s 26 -0.177326 2 O py 40 0.177326 3 O py 69 -0.126717 5 C pz 20 0.113616 2 O s - - Vector 16 Occ=1.000000D+00 E=-4.056402D-01 Symmetry=b1 - MO Center= -1.6D-15, -2.8D-15, 4.0D-01, r^2= 1.7D+00 + + Vector 16 Occ=1.000000D+00 E=-4.056401D-01 Symmetry=b1 + MO Center= 1.0D-17, 2.6D-15, 4.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.365511 4 C px 21 0.304232 2 O px 35 0.304232 3 O px 25 0.188181 2 O px 39 0.188181 3 O px 53 0.188420 4 C px 63 0.169828 5 C px 67 0.103689 5 C px - + Vector 17 Occ=1.000000D+00 E=-3.883597D-01 Symmetry=b2 - MO Center= 4.3D-16, -1.1D-14, 8.4D-01, r^2= 3.1D+00 + MO Center= 6.7D-16, 8.0D-17, 8.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.294142 4 C py 64 -0.277156 5 C py @@ -8797,9 +9254,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.192843 2 O pz 37 0.192843 3 O pz 75 0.158601 6 H s 77 -0.158601 7 H s 76 0.151822 6 H s 78 -0.151822 7 H s - + Vector 18 Occ=1.000000D+00 E=-2.672332D-01 Symmetry=a1 - MO Center= 1.1D-16, 1.7D-14, 2.1D-01, r^2= 2.3D+00 + MO Center= -7.9D-17, -8.8D-17, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.403446 2 O pz 37 0.403446 3 O pz @@ -8807,17 +9264,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 65 0.238876 5 C pz 66 -0.232249 5 C s 6 -0.183576 1 Na s 51 -0.126205 4 C pz 69 0.111032 5 C pz 76 0.098324 6 H s - + Vector 19 Occ=1.000000D+00 E=-2.633521D-01 Symmetry=a2 - MO Center= -2.3D-15, -2.3D-14, -1.3D-02, r^2= 1.8D+00 + MO Center= -1.4D-16, 3.0D-15, -1.3D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.456705 2 O px 35 -0.456705 3 O px 25 0.356622 2 O px 39 -0.356622 3 O px 56 -0.040728 4 C d -2 - + Vector 20 Occ=1.000000D+00 E=-2.430517D-01 Symmetry=b2 - MO Center= -1.7D-16, -2.2D-14, 7.0D-02, r^2= 2.1D+00 + MO Center= -2.5D-16, -3.3D-15, 7.0D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.333391 2 O pz 37 0.333391 3 O pz @@ -8825,9 +9282,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 0.261522 2 O py 40 0.261522 3 O py 27 -0.226173 2 O pz 41 0.226173 3 O pz 54 0.146543 4 C py 64 -0.072341 5 C py - + Vector 21 Occ=1.000000D+00 E=-2.325427D-01 Symmetry=b1 - MO Center= 2.7D-16, 2.4D-14, 1.7D+00, r^2= 1.9D+00 + MO Center= 1.6D-16, -6.9D-15, 1.7D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.551522 5 C px 67 0.470455 5 C px @@ -8835,9 +9292,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 -0.153263 2 O px 39 -0.153263 3 O px 7 -0.045084 1 Na px 59 -0.031472 4 C d 1 49 0.031039 4 C px - - Vector 22 Occ=0.000000D+00 E=-3.795758D-03 Symmetry=a1 - MO Center= -3.4D-16, -4.1D-16, -2.3D+00, r^2= 9.1D+00 + + Vector 22 Occ=0.000000D+00 E=-3.795759D-03 Symmetry=a1 + MO Center= -1.0D-15, 5.7D-16, -2.3D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.150778 1 Na s 2 -0.198572 1 Na s @@ -8845,17 +9302,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.132616 3 O s 9 -0.112418 1 Na pz 6 -0.103021 1 Na s 23 0.065469 2 O pz 37 0.065469 3 O pz 20 -0.060379 2 O s - + Vector 23 Occ=0.000000D+00 E= 2.851190D-02 Symmetry=b1 - MO Center= 1.6D-14, 7.1D-16, -1.9D+00, r^2= 1.4D+01 + MO Center= 8.3D-16, -1.0D-17, -1.9D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.020269 1 Na px 49 -0.159402 4 C px 53 -0.158890 4 C px 3 -0.058803 1 Na px 67 0.054672 5 C px 7 -0.029180 1 Na px - + Vector 24 Occ=0.000000D+00 E= 2.919946D-02 Symmetry=b2 - MO Center= 1.9D-16, -2.0D-14, -2.1D+00, r^2= 1.5D+01 + MO Center= 4.1D-16, -1.5D-14, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.089281 1 Na py 24 0.113963 2 O s @@ -8863,9 +9320,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 0.053523 4 C py 26 -0.051077 2 O py 40 -0.051077 3 O py 20 0.048578 2 O s 22 -0.048756 2 O py 34 -0.048578 3 O s - + Vector 25 Occ=0.000000D+00 E= 3.498997D-02 Symmetry=a1 - MO Center= -1.2D-14, 2.4D-14, -1.6D+00, r^2= 1.6D+01 + MO Center= 2.2D-18, 1.1D-14, -1.6D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.225139 1 Na pz 10 0.458401 1 Na s @@ -8873,9 +9330,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.237920 1 Na pz 24 -0.175424 2 O s 38 -0.175424 3 O s 55 -0.121954 4 C pz 69 -0.095629 5 C pz 76 0.095414 6 H s - + Vector 26 Occ=0.000000D+00 E= 7.917243D-02 Symmetry=b1 - MO Center= -7.6D-16, -1.9D-16, 5.0D-01, r^2= 2.7D+00 + MO Center= 7.4D-17, 1.1D-15, 5.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.627437 4 C px 49 0.573093 4 C px @@ -8883,9 +9340,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.339400 3 O px 21 -0.298896 2 O px 35 -0.298896 3 O px 11 0.264510 1 Na px 63 -0.230287 5 C px 7 -0.156234 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.333778D-01 Symmetry=a1 - MO Center= 6.4D-16, 4.0D-15, -3.0D+00, r^2= 9.4D+00 + MO Center= 6.5D-16, 1.0D-14, -3.0D+00, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.970444 1 Na s 10 -1.697248 1 Na s @@ -8893,9 +9350,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 66 0.117670 5 C s 76 -0.082516 6 H s 78 -0.082516 7 H s 5 0.080241 1 Na pz 52 0.080326 4 C s 23 0.073741 2 O pz - + Vector 28 Occ=0.000000D+00 E= 1.498841D-01 Symmetry=a1 - MO Center= 1.8D-15, 1.5D-14, 2.4D+00, r^2= 4.6D+00 + MO Center= 2.5D-17, -1.6D-16, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.858802 5 C s 76 -1.411752 6 H s @@ -8903,9 +9360,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 10 0.363857 1 Na s 13 0.260156 1 Na pz 65 0.237902 5 C pz 6 -0.206191 1 Na s 62 0.178615 5 C s 61 -0.123477 5 C s - + Vector 29 Occ=0.000000D+00 E= 1.671391D-01 Symmetry=b2 - MO Center= 9.6D-16, -2.4D-14, 1.1D+00, r^2= 9.0D+00 + MO Center= -6.4D-18, -3.0D-15, 1.1D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.284096 6 H s 78 -1.284096 7 H s @@ -8913,9 +9370,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.460506 1 Na py 64 0.342128 5 C py 54 -0.137313 4 C py 4 -0.127646 1 Na py 50 0.109633 4 C py 24 0.077961 2 O s - + Vector 30 Occ=0.000000D+00 E= 1.777214D-01 Symmetry=b1 - MO Center= -8.1D-15, -5.3D-17, -1.9D+00, r^2= 7.8D+00 + MO Center= -2.3D-16, 1.3D-15, -1.9D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.382499 1 Na px 11 -0.859769 1 Na px @@ -8923,9 +9380,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.097456 3 O px 21 -0.092807 2 O px 35 -0.092807 3 O px 53 0.057606 4 C px 63 0.040820 5 C px 49 0.028057 4 C px - + Vector 31 Occ=0.000000D+00 E= 2.000022D-01 Symmetry=b2 - MO Center= 1.1D-15, 5.2D-15, -6.5D-01, r^2= 1.1D+01 + MO Center= 5.3D-16, 5.9D-16, -6.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.201225 1 Na py 76 -0.962819 6 H s @@ -8933,9 +9390,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.712148 1 Na py 64 -0.261264 5 C py 4 -0.179970 1 Na py 24 0.162160 2 O s 38 -0.162160 3 O s 54 0.139988 4 C py - + Vector 32 Occ=0.000000D+00 E= 2.309100D-01 Symmetry=a1 - MO Center= 4.3D-16, -8.7D-15, -7.1D-01, r^2= 8.1D+00 + MO Center= -4.9D-16, -9.6D-15, -7.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.474475 4 C s 9 1.431441 1 Na pz @@ -8943,9 +9400,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 0.952706 4 C pz 6 0.886259 1 Na s 13 -0.694328 1 Na pz 10 -0.498821 1 Na s 24 -0.366708 2 O s 38 -0.366708 3 O s - + Vector 33 Occ=0.000000D+00 E= 2.784700D-01 Symmetry=a1 - MO Center= 1.1D-16, -8.7D-16, 6.1D-01, r^2= 5.9D+00 + MO Center= -2.6D-17, -1.1D-15, 6.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.704361 4 C s 69 1.798545 5 C pz @@ -8953,19 +9410,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.816210 1 Na pz 6 -0.521794 1 Na s 76 -0.424210 6 H s 78 -0.424210 7 H s 13 0.375087 1 Na pz 27 -0.361293 2 O pz - + Vector 34 Occ=0.000000D+00 E= 3.725745D-01 Symmetry=a1 - MO Center= 6.8D-17, -9.8D-14, -4.3D-02, r^2= 3.6D+00 + MO Center= 5.6D-17, 4.9D-16, -4.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.955874 4 C pz 52 -1.410295 4 C s - 24 1.026999 2 O s 38 1.026999 3 O s + 55 1.955874 4 C pz 52 -1.410294 4 C s + 24 1.026998 2 O s 38 1.026998 3 O s 69 1.026312 5 C pz 66 -1.016700 5 C s 26 0.766385 2 O py 40 -0.766385 3 O py 51 0.431360 4 C pz 9 0.296681 1 Na pz - + Vector 35 Occ=0.000000D+00 E= 3.807640D-01 Symmetry=b2 - MO Center= 1.7D-16, 1.2D-13, 6.7D-01, r^2= 4.7D+00 + MO Center= 5.6D-17, -2.1D-15, 6.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.534261 4 C py 24 1.522678 2 O s @@ -8973,16 +9430,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 76 -0.788159 6 H s 78 0.788159 7 H s 26 0.487299 2 O py 40 0.487299 3 O py 27 0.464845 2 O pz 41 -0.464845 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.142204D-01 Symmetry=a2 - MO Center= -2.4D-15, 1.5D-15, -2.0D+00, r^2= 2.8D+00 + MO Center= -7.4D-16, -3.9D-17, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.997990 1 Na d -2 21 0.097913 2 O px 35 -0.097913 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.190414D-01 Symmetry=b1 - MO Center= 1.1D-15, 3.0D-15, -1.8D+00, r^2= 3.1D+00 + MO Center= -2.7D-15, 3.4D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.965993 1 Na d 1 53 -0.245874 4 C px @@ -8990,19 +9447,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 0.139401 3 O px 25 0.104580 2 O px 39 0.104580 3 O px 67 0.073144 5 C px 63 -0.036290 5 C px 31 -0.028962 2 O d 1 - + Vector 38 Occ=0.000000D+00 E= 4.211372D-01 Symmetry=a1 - MO Center= -9.9D-16, -1.2D-14, -1.6D+00, r^2= 4.1D+00 + MO Center= 3.1D-15, -9.1D-15, -1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.923890 1 Na d 2 55 0.746130 4 C pz + 18 0.923890 1 Na d 2 55 0.746129 4 C pz 69 0.704431 5 C pz 66 -0.540654 5 C s 24 0.323149 2 O s 38 0.323149 3 O s 16 0.255631 1 Na d 0 51 0.256438 4 C pz 26 0.237531 2 O py 40 -0.237531 3 O py - + Vector 39 Occ=0.000000D+00 E= 5.381364D-01 Symmetry=b1 - MO Center= 3.2D-15, -2.3D-17, 1.9D+00, r^2= 2.5D+00 + MO Center= -3.0D-17, 5.3D-18, 1.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -1.014614 5 C px 63 0.981409 5 C px @@ -9010,9 +9467,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 0.150068 1 Na px 17 -0.089736 1 Na d 1 7 -0.061251 1 Na px 21 0.046357 2 O px 35 0.046357 3 O px 73 0.027077 5 C d 1 - + Vector 40 Occ=0.000000D+00 E= 5.431293D-01 Symmetry=b2 - MO Center= -2.8D-16, -3.2D-14, -1.5D+00, r^2= 4.2D+00 + MO Center= -1.5D-16, -1.7D-14, -1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.191042 1 Na d -1 54 -0.922829 4 C py @@ -9020,29 +9477,29 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.411428 3 O pz 23 -0.241803 2 O pz 37 0.241803 3 O pz 76 0.206950 6 H s 78 -0.206950 7 H s 24 -0.174950 2 O s - + Vector 41 Occ=0.000000D+00 E= 5.676130D-01 Symmetry=a1 - MO Center= 1.4D-16, 4.3D-14, -6.1D-01, r^2= 5.8D+00 + MO Center= -2.1D-16, 4.3D-14, -6.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.123986 5 C pz 16 1.063927 1 Na d 0 - 9 1.017711 1 Na pz 6 0.814451 1 Na s + 69 1.123985 5 C pz 16 1.063927 1 Na d 0 + 9 1.017710 1 Na pz 6 0.814451 1 Na s 55 0.754119 4 C pz 52 0.550518 4 C s 48 -0.417219 4 C s 66 -0.393415 5 C s 65 -0.375720 5 C pz 18 -0.368204 1 Na d 2 - + Vector 42 Occ=0.000000D+00 E= 5.807023D-01 Symmetry=a1 - MO Center= 1.6D-15, 5.7D-15, 1.3D+00, r^2= 3.7D+00 + MO Center= -5.5D-17, 6.5D-15, 1.3D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.381284 5 C pz 52 1.074342 4 C s + 69 1.381285 5 C pz 52 1.074343 4 C s 65 -0.770402 5 C pz 51 -0.607644 4 C pz - 55 0.569554 4 C pz 16 -0.409726 1 Na d 0 + 55 0.569554 4 C pz 16 -0.409725 1 Na d 0 75 -0.267538 6 H s 77 -0.267538 7 H s - 66 -0.235391 5 C s 9 -0.232382 1 Na pz - + 66 -0.235391 5 C s 9 -0.232381 1 Na pz + Vector 43 Occ=0.000000D+00 E= 6.367252D-01 Symmetry=b2 - MO Center= 2.0D-16, 1.5D-14, 6.2D-01, r^2= 1.7D+00 + MO Center= -1.4D-16, 1.4D-14, 6.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 -1.138477 4 C py 50 1.044819 4 C py @@ -9050,9 +9507,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 68 -0.283289 5 C py 22 0.250966 2 O py 36 0.250966 3 O py 76 -0.206785 6 H s 78 0.206785 7 H s 57 0.128761 4 C d -1 - + Vector 44 Occ=0.000000D+00 E= 6.639119D-01 Symmetry=b1 - MO Center= -8.5D-16, -5.2D-16, 7.7D-01, r^2= 3.3D+00 + MO Center= -2.9D-16, -7.2D-16, 7.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.648178 4 C px 49 -0.916075 4 C px @@ -9060,9 +9517,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 0.377308 1 Na d 1 25 -0.202765 2 O px 39 -0.202765 3 O px 7 -0.177527 1 Na px 28 -0.050481 2 O d -2 42 0.050481 3 O d -2 - + Vector 45 Occ=0.000000D+00 E= 6.879849D-01 Symmetry=a1 - MO Center= -3.5D-15, -2.2D-14, 1.3D+00, r^2= 3.2D+00 + MO Center= 6.1D-17, -2.2D-14, 1.3D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.330568 4 C s 66 1.007453 5 C s @@ -9070,9 +9527,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 75 -0.433505 6 H s 77 -0.433505 7 H s 65 0.308279 5 C pz 16 -0.278895 1 Na d 0 10 -0.269687 1 Na s 13 -0.249204 1 Na pz - + Vector 46 Occ=0.000000D+00 E= 8.292492D-01 Symmetry=b2 - MO Center= -4.9D-17, 3.5D-15, 2.1D+00, r^2= 3.1D+00 + MO Center= 1.1D-17, 5.5D-15, 2.1D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.550079 5 C py 54 -2.563580 4 C py @@ -9080,9 +9537,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 64 -1.147225 5 C py 24 -1.128820 2 O s 38 1.128820 3 O s 27 -0.416531 2 O pz 41 0.416531 3 O pz 26 -0.329098 2 O py - - Vector 47 Occ=0.000000D+00 E= 8.994547D-01 Symmetry=a1 - MO Center= 2.4D-16, 1.1D-13, 6.9D-01, r^2= 4.5D+00 + + Vector 47 Occ=0.000000D+00 E= 8.994546D-01 Symmetry=a1 + MO Center= 8.2D-17, 1.1D-13, 6.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.644379 4 C s 55 -2.058950 4 C pz @@ -9090,19 +9547,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 -1.065309 2 O s 38 -1.065309 3 O s 6 -1.029202 1 Na s 66 0.845155 5 C s 16 -0.789662 1 Na d 0 76 -0.684347 6 H s - + Vector 48 Occ=0.000000D+00 E= 9.363713D-01 Symmetry=a1 - MO Center= 5.0D-16, -9.3D-13, 1.2D+00, r^2= 5.1D+00 + MO Center= -8.7D-18, -9.6D-13, 1.2D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 3.281244 4 C pz 69 1.459994 5 C pz - 9 1.126235 1 Na pz 76 -1.045876 6 H s - 78 -1.045876 7 H s 6 1.024071 1 Na s - 62 -0.994324 5 C s 16 0.746783 1 Na d 0 + 55 3.281243 4 C pz 69 1.459994 5 C pz + 9 1.126235 1 Na pz 76 -1.045877 6 H s + 78 -1.045877 7 H s 6 1.024071 1 Na s + 62 -0.994325 5 C s 16 0.746783 1 Na d 0 24 0.636441 2 O s 38 0.636441 3 O s - + Vector 49 Occ=0.000000D+00 E= 9.400063D-01 Symmetry=b2 - MO Center= 1.4D-15, 6.7D-13, 7.7D-01, r^2= 5.0D+00 + MO Center= 1.0D-15, 7.7D-13, 7.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.856136 4 C py 26 0.897749 2 O py @@ -9110,28 +9567,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.814415 3 O s 68 -0.770409 5 C py 75 -0.553909 6 H s 77 0.553909 7 H s 27 0.497510 2 O pz 41 -0.497510 3 O pz - + Vector 50 Occ=0.000000D+00 E= 9.558750D-01 Symmetry=a1 - MO Center= 1.2D-16, 2.0D-13, 2.7D-01, r^2= 4.4D+00 + MO Center= 5.4D-17, 1.2D-13, 2.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.596515 4 C s 66 -2.258461 5 C s + 52 2.596514 4 C s 66 -2.258461 5 C s 26 -1.072539 2 O py 40 1.072539 3 O py 62 0.867819 5 C s 22 0.568052 2 O py - 36 -0.568052 3 O py 24 -0.558262 2 O s - 38 -0.558262 3 O s 76 0.473747 6 H s - + 36 -0.568052 3 O py 24 -0.558261 2 O s + 38 -0.558261 3 O s 76 0.473746 6 H s + Vector 51 Occ=0.000000D+00 E= 9.848477D-01 Symmetry=a2 - MO Center= -1.5D-15, -1.2D-14, -3.3D-02, r^2= 2.7D+00 + MO Center= -1.1D-15, -2.1D-14, -3.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.805708 2 O px 39 -0.805708 3 O px 21 -0.676932 2 O px 35 0.676932 3 O px 14 0.224458 1 Na d -2 70 -0.049345 5 C d -2 28 -0.031531 2 O d -2 42 -0.031531 3 O d -2 - + Vector 52 Occ=0.000000D+00 E= 1.072979D+00 Symmetry=b2 - MO Center= 9.4D-17, -6.7D-15, 8.6D-01, r^2= 3.7D+00 + MO Center= 2.0D-16, 1.2D-13, 8.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.231806 4 C py 68 -1.638130 5 C py @@ -9139,9 +9596,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 75 -0.592574 6 H s 77 0.592574 7 H s 26 -0.508890 2 O py 40 -0.508890 3 O py 22 0.411552 2 O py 36 0.411552 3 O py - + Vector 53 Occ=0.000000D+00 E= 1.087909D+00 Symmetry=a1 - MO Center= -1.5D-17, -3.8D-14, 1.2D+00, r^2= 4.0D+00 + MO Center= -1.1D-16, -1.5D-13, 1.2D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 6.213748 5 C s 55 -4.859250 4 C pz @@ -9149,9 +9606,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 62 -1.437146 5 C s 48 1.022786 4 C s 9 -0.924562 1 Na pz 6 -0.868349 1 Na s 26 -0.769751 2 O py 40 0.769751 3 O py - + Vector 54 Occ=0.000000D+00 E= 1.110068D+00 Symmetry=b1 - MO Center= -1.8D-16, 1.2D-14, -4.2D-02, r^2= 3.1D+00 + MO Center= 1.1D-16, 2.2D-14, -4.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.059987 2 O px 39 1.059987 3 O px @@ -9159,29 +9616,29 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -0.662328 3 O px 17 0.270973 1 Na d 1 7 -0.212531 1 Na px 67 0.139762 5 C px 49 0.104653 4 C px 73 -0.066327 5 C d 1 - + Vector 55 Occ=0.000000D+00 E= 1.177367D+00 Symmetry=a1 - MO Center= 3.2D-16, -3.2D-15, 1.3D-01, r^2= 3.5D+00 + MO Center= 1.3D-17, -2.0D-14, 1.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.129825 4 C s 27 -1.279033 2 O pz + 52 2.129824 4 C s 27 -1.279033 2 O pz 41 -1.279033 3 O pz 6 -0.829911 1 Na s - 9 -0.760048 1 Na pz 66 -0.699402 5 C s + 9 -0.760048 1 Na pz 66 -0.699401 5 C s 24 -0.636744 2 O s 38 -0.636744 3 O s 23 0.599411 2 O pz 37 0.599411 3 O pz - + Vector 56 Occ=0.000000D+00 E= 1.326938D+00 Symmetry=b2 - MO Center= -1.1D-16, -2.4D-15, -1.7D-01, r^2= 3.8D+00 + MO Center= -8.0D-17, 1.4D-14, -1.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.465836 2 O pz 41 -1.465836 3 O pz 54 1.327486 4 C py 8 -0.758157 1 Na py 15 -0.704252 1 Na d -1 23 -0.651255 2 O pz 37 0.651255 3 O pz 24 0.468998 2 O s - 38 -0.468998 3 O s 68 0.462634 5 C py - + 38 -0.468998 3 O s 68 0.462633 5 C py + Vector 57 Occ=0.000000D+00 E= 1.375887D+00 Symmetry=b1 - MO Center= 4.4D-17, 7.3D-14, 9.7D-01, r^2= 1.6D+00 + MO Center= 7.2D-18, 7.3D-14, 9.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.607436 4 C d 1 73 -0.538182 5 C d 1 @@ -9189,9 +9646,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 -0.226914 3 O d -2 17 0.126479 1 Na d 1 25 -0.124482 2 O px 39 -0.124482 3 O px 63 0.111243 5 C px 49 -0.107878 4 C px - + Vector 58 Occ=0.000000D+00 E= 1.441819D+00 Symmetry=a2 - MO Center= 1.1D-16, -1.2D-14, 3.9D-01, r^2= 1.6D+00 + MO Center= 1.7D-17, -1.3D-14, 3.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.597728 4 C d -2 28 -0.287021 2 O d -2 @@ -9199,9 +9656,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 0.257720 2 O d 1 45 -0.257720 3 O d 1 25 0.144149 2 O px 39 -0.144149 3 O px 14 0.090734 1 Na d -2 21 0.045881 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.651299D+00 Symmetry=a2 - MO Center= 1.6D-16, 6.0D-15, 1.9D+00, r^2= 1.0D+00 + MO Center= 1.3D-16, 5.6D-15, 1.9D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.957095 5 C d -2 28 0.134753 2 O d -2 @@ -9209,19 +9666,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.100707 2 O d 1 45 0.100707 3 O d 1 21 -0.055114 2 O px 35 0.055114 3 O px 25 0.037176 2 O px 39 -0.037176 3 O px - + Vector 60 Occ=0.000000D+00 E= 1.722018D+00 Symmetry=a1 - MO Center= 1.5D-16, -3.7D-15, -5.1D-02, r^2= 3.0D+00 + MO Center= 1.8D-16, -2.0D-14, -5.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.213127 2 O s 38 2.213127 3 O s 55 1.698376 4 C pz 20 -0.994979 2 O s 34 -0.994979 3 O s 9 -0.899894 1 Na pz - 6 -0.856921 1 Na s 26 0.805153 2 O py + 6 -0.856920 1 Na s 26 0.805153 2 O py 40 -0.805153 3 O py 66 -0.791842 5 C s - + Vector 61 Occ=0.000000D+00 E= 1.757452D+00 Symmetry=a1 - MO Center= -8.8D-17, 4.9D-14, 5.4D-01, r^2= 2.1D+00 + MO Center= -3.6D-17, 5.7D-14, 5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.561697 4 C s 24 -1.410118 2 O s @@ -9229,9 +9686,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 0.692413 2 O s 34 0.692413 3 O s 48 -0.502862 4 C s 55 0.502394 4 C pz 26 -0.489878 2 O py 40 0.489878 3 O py - + Vector 62 Occ=0.000000D+00 E= 1.832005D+00 Symmetry=b2 - MO Center= 2.9D-17, 2.4D-13, 1.2D-01, r^2= 2.0D+00 + MO Center= 6.4D-17, 2.4D-13, 1.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.595329 5 C py 30 0.565685 2 O d 0 @@ -9239,9 +9696,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 0.275080 2 O py 36 0.275080 3 O py 15 0.264096 1 Na d -1 8 0.240393 1 Na py 54 -0.221048 4 C py 50 0.210403 4 C py - + Vector 63 Occ=0.000000D+00 E= 1.857722D+00 Symmetry=a2 - MO Center= 9.7D-16, 1.8D-11, -6.3D-02, r^2= 1.9D+00 + MO Center= 9.0D-16, 1.9D-11, -6.3D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.545421 2 O d 1 45 -0.545421 3 O d 1 @@ -9249,9 +9706,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 0.121249 1 Na d -2 25 0.084417 2 O px 39 -0.084417 3 O px 21 -0.054502 2 O px 35 0.054502 3 O px - + Vector 64 Occ=0.000000D+00 E= 1.859975D+00 Symmetry=b1 - MO Center= -3.9D-17, -1.8D-11, 2.9D-01, r^2= 2.4D+00 + MO Center= -5.8D-17, -1.9D-11, 2.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.587136 2 O d 1 45 0.587136 3 O d 1 @@ -9259,9 +9716,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 -0.248029 3 O d -2 17 0.202464 1 Na d 1 59 0.153416 4 C d 1 67 0.142022 5 C px 7 -0.134424 1 Na px 53 -0.131551 4 C px - + Vector 65 Occ=0.000000D+00 E= 1.895753D+00 Symmetry=b2 - MO Center= -7.8D-16, 6.6D-14, 6.9D-02, r^2= 2.6D+00 + MO Center= -7.9D-16, 6.5D-14, 6.9D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.340314 4 C py 24 3.193332 2 O s @@ -9269,19 +9726,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -1.132288 2 O s 34 1.132288 3 O s 26 0.729295 2 O py 40 0.729295 3 O py 76 -0.509206 6 H s 78 0.509206 7 H s - + Vector 66 Occ=0.000000D+00 E= 1.940814D+00 Symmetry=a1 - MO Center= 2.0D-16, -1.4D-13, 3.8D-01, r^2= 2.5D+00 + MO Center= 1.4D-16, -9.5D-14, 3.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.247452 4 C pz 52 -1.992121 4 C s 24 1.063103 2 O s 38 1.063103 3 O s - 66 -0.916900 5 C s 9 0.789134 1 Na pz + 66 -0.916901 5 C s 9 0.789134 1 Na pz 6 0.742620 1 Na s 26 0.534702 2 O py 40 -0.534702 3 O py 30 -0.495778 2 O d 0 - + Vector 67 Occ=0.000000D+00 E= 1.995619D+00 Symmetry=b2 - MO Center= 4.3D-18, 8.9D-14, 3.2D-01, r^2= 2.3D+00 + MO Center= 1.5D-17, 1.9D-14, 3.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.277859 4 C py 24 1.422674 2 O s @@ -9289,9 +9746,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 27 0.618399 2 O pz 41 -0.618399 3 O pz 32 0.464588 2 O d 2 46 -0.464588 3 O d 2 57 -0.423267 4 C d -1 71 0.416130 5 C d -1 - + Vector 68 Occ=0.000000D+00 E= 2.028643D+00 Symmetry=a1 - MO Center= 6.2D-17, -2.4D-13, 1.3D+00, r^2= 2.3D+00 + MO Center= 1.1D-16, -2.2D-13, 1.3D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.550771 5 C s 55 -0.894605 4 C pz @@ -9299,9 +9756,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.557955 3 O s 75 -0.438517 6 H s 77 -0.438517 7 H s 62 -0.433642 5 C s 69 -0.398632 5 C pz 30 -0.295424 2 O d 0 - + Vector 69 Occ=0.000000D+00 E= 2.063189D+00 Symmetry=b1 - MO Center= 4.5D-18, -2.7D-14, 7.9D-01, r^2= 2.3D+00 + MO Center= -2.8D-17, -2.6D-14, 7.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.670802 5 C d 1 53 -0.585143 4 C px @@ -9309,9 +9766,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 0.378088 2 O d -2 42 -0.378088 3 O d -2 25 0.305792 2 O px 39 0.305792 3 O px 67 0.268980 5 C px 59 0.236292 4 C d 1 - + Vector 70 Occ=0.000000D+00 E= 2.113775D+00 Symmetry=b2 - MO Center= -3.0D-17, 2.8D-14, 1.3D+00, r^2= 2.4D+00 + MO Center= -3.9D-17, 3.4D-14, 1.3D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.041154 4 C py 24 1.531711 2 O s @@ -9319,9 +9776,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 71 -0.759275 5 C d -1 75 -0.638072 6 H s 77 0.638072 7 H s 20 -0.497698 2 O s 34 0.497698 3 O s 27 0.468434 2 O pz - + Vector 71 Occ=0.000000D+00 E= 2.175610D+00 Symmetry=a1 - MO Center= 5.7D-17, -6.7D-14, 1.2D+00, r^2= 2.0D+00 + MO Center= 6.7D-17, -6.4D-14, 1.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.416766 4 C pz 66 -0.826394 5 C s @@ -9329,9 +9786,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 0.592902 3 O s 72 -0.579068 5 C d 0 74 -0.555313 5 C d 2 60 0.525380 4 C d 2 48 0.354532 4 C s 51 0.316509 4 C pz - + Vector 72 Occ=0.000000D+00 E= 2.448672D+00 Symmetry=a1 - MO Center= 2.4D-16, -5.1D-15, 1.2D+00, r^2= 1.8D+00 + MO Center= 2.6D-16, -3.8D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 2.964411 5 C s 52 -2.467863 4 C s @@ -9339,9 +9796,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 72 0.849627 5 C d 0 60 0.624180 4 C d 2 58 -0.516020 4 C d 0 48 0.467152 4 C s 51 -0.376742 4 C pz 65 -0.335891 5 C pz - + Vector 73 Occ=0.000000D+00 E= 2.489618D+00 Symmetry=b1 - MO Center= -1.4D-16, -3.4D-14, 4.5D-01, r^2= 1.7D+00 + MO Center= -1.8D-16, -3.4D-14, 4.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.885540 4 C d 1 28 -0.600665 2 O d -2 @@ -9349,18 +9806,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 -0.298866 2 O px 39 -0.298866 3 O px 53 0.234883 4 C px 49 0.195438 4 C px 17 -0.072548 1 Na d 1 7 0.063535 1 Na px - - Vector 74 Occ=0.000000D+00 E= 2.657062D+00 Symmetry=a2 - MO Center= 1.2D-16, -4.7D-15, 3.0D-01, r^2= 1.6D+00 + + Vector 74 Occ=0.000000D+00 E= 2.657061D+00 Symmetry=a2 + MO Center= 4.8D-17, -5.1D-15, 3.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.031949 4 C d -2 28 0.543993 2 O d -2 42 0.543993 3 O d -2 31 -0.423894 2 O d 1 45 0.423894 3 O d 1 25 0.251411 2 O px 39 -0.251411 3 O px 70 -0.104291 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.797520D+00 Symmetry=b2 - MO Center= -3.1D-17, 1.2D-13, 5.6D-01, r^2= 2.1D+00 + MO Center= -1.9D-17, 6.9D-14, 5.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.213884 2 O s 38 -2.213884 3 O s @@ -9368,9 +9825,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.900719 3 O pz 20 -0.821648 2 O s 34 0.821648 3 O s 50 0.824030 4 C py 26 0.786368 2 O py 40 0.786368 3 O py - + Vector 76 Occ=0.000000D+00 E= 2.932593D+00 Symmetry=a1 - MO Center= -2.1D-17, -4.0D-13, 1.6D-01, r^2= 2.2D+00 + MO Center= -6.1D-18, -8.1D-14, 1.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -2.625112 4 C s 24 2.464625 2 O s @@ -9378,9 +9835,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 1.424113 2 O py 40 -1.424113 3 O py 48 -1.318629 4 C s 32 -0.711676 2 O d 2 46 -0.711676 3 O d 2 20 -0.706213 2 O s - + Vector 77 Occ=0.000000D+00 E= 3.000171D+00 Symmetry=b2 - MO Center= 4.0D-17, 1.9D-13, 4.5D-01, r^2= 2.2D+00 + MO Center= 5.4D-17, -4.8D-14, 4.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.967536 2 O s 38 -1.967536 3 O s @@ -9388,9 +9845,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 1.143439 4 C py 26 0.941185 2 O py 40 0.941185 3 O py 32 -0.614806 2 O d 2 46 0.614806 3 O d 2 68 -0.606533 5 C py - + Vector 78 Occ=0.000000D+00 E= 3.103357D+00 Symmetry=a1 - MO Center= -3.3D-17, 5.2D-14, 3.5D-01, r^2= 1.8D+00 + MO Center= -3.0D-17, 2.8D-14, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.152434 4 C s 58 -0.974814 4 C d 0 @@ -9398,69 +9855,69 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.835986 3 O s 29 -0.749118 2 O d -1 43 0.749118 3 O d -1 27 -0.632615 2 O pz 41 -0.632615 3 O pz 48 0.629703 4 C s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-3.844127D+01 Symmetry=a1 - MO Center= -1.4D-23, 1.1D-21, -2.0D+00, r^2= 7.7D-03 + MO Center= -1.3D-23, 2.4D-21, -2.0D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997729 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909367D+01 Symmetry=b2 - MO Center= 2.1D-17, -7.2D-11, -2.4D-02, r^2= 1.3D+00 + MO Center= -6.1D-17, -6.0D-11, -2.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703722 2 O s 33 -0.703722 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909360D+01 Symmetry=a1 - MO Center= -8.3D-21, 7.2D-11, -2.4D-02, r^2= 1.3D+00 + MO Center= 6.5D-22, 6.0D-11, -2.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703688 2 O s 33 0.703688 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.028043D+01 Symmetry=a1 - MO Center= 3.4D-20, -1.9D-17, 5.9D-01, r^2= 2.8D-02 + MO Center= 4.7D-20, -1.1D-17, 5.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995129 4 C s 48 0.036574 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.018404D+01 Symmetry=a1 - MO Center= 4.8D-21, -8.5D-19, 2.1D+00, r^2= 2.8D-02 + MO Center= 3.8D-21, 3.3D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.995212 5 C s 62 0.033790 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.179754D+00 Symmetry=a1 - MO Center= 3.6D-18, -1.7D-18, -2.0D+00, r^2= 2.1D-01 + MO Center= -7.2D-18, 1.9D-18, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026716 1 Na s 1 -0.246119 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.113130D+00 Symmetry=a1 - MO Center= -6.6D-16, 1.5D-15, -1.9D+00, r^2= 3.5D-01 + MO Center= -1.0D-16, 5.4D-16, -1.9D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.980843 1 Na pz 24 0.045093 2 O s 38 0.045093 3 O s 20 0.040003 2 O s 34 0.040003 3 O s 48 0.032365 4 C s - + Vector 8 Occ=1.000000D+00 E=-1.112487D+00 Symmetry=b1 - MO Center= 5.5D-16, 6.8D-18, -2.0D+00, r^2= 2.4D-01 + MO Center= 1.2D-16, -8.0D-18, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.995987 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.111537D+00 Symmetry=b2 - MO Center= 1.0D-16, -8.1D-16, -2.0D+00, r^2= 2.4D-01 + MO Center= -6.4D-17, -3.2D-16, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.994677 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.020372D+00 Symmetry=a1 - MO Center= -1.1D-17, 7.3D-15, 1.1D-01, r^2= 1.2D+00 + MO Center= 1.6D-17, -2.3D-16, 1.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.278445 2 O s 34 0.278445 3 O s @@ -9468,9 +9925,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 0.257649 4 C s 5 -0.169876 1 Na pz 47 -0.133380 4 C s 19 -0.129084 2 O s 33 -0.129084 3 O s 22 0.098879 2 O py - + Vector 11 Occ=1.000000D+00 E=-9.285059D-01 Symmetry=b2 - MO Center= -2.5D-16, -1.1D-14, 1.3D-01, r^2= 1.4D+00 + MO Center= -5.1D-16, 9.0D-16, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.337196 2 O s 38 -0.337196 3 O s @@ -9478,9 +9935,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 -0.256842 4 C py 19 -0.151582 2 O s 33 0.151582 3 O s 22 0.075901 2 O py 36 0.075901 3 O py 23 0.051450 2 O pz - + Vector 12 Occ=1.000000D+00 E=-6.817390D-01 Symmetry=a1 - MO Center= -8.3D-17, 1.2D-15, 1.7D+00, r^2= 1.4D+00 + MO Center= 6.0D-17, 3.4D-16, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.357197 5 C s 66 0.310849 5 C s @@ -9488,9 +9945,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 0.141465 4 C s 75 0.127518 6 H s 77 0.127518 7 H s 24 -0.117920 2 O s 38 -0.117920 3 O s 52 0.109642 4 C s - + Vector 13 Occ=1.000000D+00 E=-5.058069D-01 Symmetry=a1 - MO Center= -5.1D-18, 1.1D-15, 1.2D+00, r^2= 2.8D+00 + MO Center= 8.1D-19, 3.2D-16, 1.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.292451 5 C pz 48 0.271588 4 C s @@ -9498,9 +9955,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.224864 3 O s 20 -0.144245 2 O s 34 -0.144245 3 O s 75 -0.143001 6 H s 77 -0.143001 7 H s 22 0.140834 2 O py - + Vector 14 Occ=1.000000D+00 E=-4.365546D-01 Symmetry=b2 - MO Center= -5.2D-16, -5.1D-14, 1.3D+00, r^2= 2.9D+00 + MO Center= -2.2D-16, 9.5D-14, 1.3D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.342884 5 C py 50 0.238567 4 C py @@ -9508,9 +9965,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.176234 2 O s 38 -0.176234 3 O s 75 -0.176525 6 H s 77 0.176525 7 H s 68 0.147579 5 C py 22 -0.139101 2 O py - + Vector 15 Occ=1.000000D+00 E=-4.325171D-01 Symmetry=a1 - MO Center= 3.2D-16, 4.9D-14, 5.5D-01, r^2= 2.4D+00 + MO Center= -1.1D-15, -9.2D-14, 5.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.349517 4 C pz 22 -0.299082 2 O py @@ -9518,18 +9975,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.200073 2 O s 38 0.200073 3 O s 26 -0.175208 2 O py 40 0.175208 3 O py 69 -0.125258 5 C pz 20 0.109202 2 O s - + Vector 16 Occ=1.000000D+00 E=-3.919000D-01 Symmetry=b1 - MO Center= -1.8D-16, 8.1D-15, 2.8D-01, r^2= 1.6D+00 + MO Center= 6.5D-16, -2.2D-15, 2.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.382274 4 C px 21 0.311146 2 O px 35 0.311146 3 O px 53 0.206892 4 C px 25 0.195168 2 O px 39 0.195168 3 O px 63 0.087086 5 C px 67 0.048886 5 C px - + Vector 17 Occ=1.000000D+00 E=-3.844117D-01 Symmetry=b2 - MO Center= -2.9D-16, 5.4D-15, 9.9D-01, r^2= 3.2D+00 + MO Center= 5.9D-30, -6.1D-17, 9.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.288523 5 C py 50 0.280774 4 C py @@ -9537,9 +9994,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.180702 2 O pz 37 0.180702 3 O pz 75 0.175568 6 H s 77 -0.175568 7 H s 76 0.173897 6 H s 78 -0.173897 7 H s - + Vector 18 Occ=1.000000D+00 E=-2.617783D-01 Symmetry=a1 - MO Center= -1.5D-17, 8.8D-15, 2.0D-01, r^2= 2.3D+00 + MO Center= 7.7D-17, 1.0D-14, 2.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.403119 2 O pz 37 0.403119 3 O pz @@ -9547,17 +10004,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 65 0.234954 5 C pz 66 -0.220556 5 C s 6 -0.188644 1 Na s 51 -0.143965 4 C pz 69 0.102427 5 C pz 9 -0.099913 1 Na pz - + Vector 19 Occ=1.000000D+00 E=-2.481329D-01 Symmetry=a2 - MO Center= 4.1D-15, -3.2D-15, -1.2D-02, r^2= 1.9D+00 + MO Center= 1.0D-15, 1.2D-15, -1.2D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.451916 2 O px 35 -0.451916 3 O px 25 0.361460 2 O px 39 -0.361460 3 O px 56 -0.042077 4 C d -2 - + Vector 20 Occ=1.000000D+00 E=-2.409218D-01 Symmetry=b2 - MO Center= -2.9D-15, -1.3D-14, 7.3D-02, r^2= 2.1D+00 + MO Center= -3.2D-16, -1.6D-14, 7.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.332492 2 O pz 37 0.332492 3 O pz @@ -9565,9 +10022,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 0.261825 2 O py 40 0.261825 3 O py 27 -0.226262 2 O pz 41 0.226262 3 O pz 54 0.146379 4 C py 8 -0.072187 1 Na py - + Vector 21 Occ=0.000000D+00 E=-9.045771D-02 Symmetry=b1 - MO Center= 1.5D-16, -5.7D-15, 1.5D+00, r^2= 2.1D+00 + MO Center= -8.0D-17, -6.6D-16, 1.5D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.490194 5 C px 63 0.451660 5 C px @@ -9575,9 +10032,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 -0.183072 2 O px 39 -0.183072 3 O px 49 0.162912 4 C px 53 0.102972 4 C px 7 -0.082144 1 Na px 59 -0.034523 4 C d 1 - - Vector 22 Occ=0.000000D+00 E=-3.457303D-03 Symmetry=a1 - MO Center= 1.2D-14, 8.4D-15, -2.3D+00, r^2= 9.0D+00 + + Vector 22 Occ=0.000000D+00 E=-3.457304D-03 Symmetry=a1 + MO Center= 1.2D-16, -4.7D-17, -2.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.150710 1 Na s 2 -0.198244 1 Na s @@ -9585,18 +10042,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.131311 3 O s 9 -0.113667 1 Na pz 6 -0.104448 1 Na s 23 0.068060 2 O pz 37 0.068060 3 O pz 20 -0.059158 2 O s - + Vector 23 Occ=0.000000D+00 E= 2.887291D-02 Symmetry=b1 - MO Center= -1.8D-15, 9.0D-16, -2.0D+00, r^2= 1.4D+01 + MO Center= 1.6D-15, 8.6D-16, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.031067 1 Na px 49 -0.134413 4 C px 53 -0.130900 4 C px 67 0.059346 5 C px 3 -0.057291 1 Na px 7 -0.039280 1 Na px 63 0.026941 5 C px - + Vector 24 Occ=0.000000D+00 E= 2.926401D-02 Symmetry=b2 - MO Center= -4.5D-17, -3.0D-15, -2.1D+00, r^2= 1.5D+01 + MO Center= -1.5D-17, 4.0D-17, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.089343 1 Na py 24 0.114294 2 O s @@ -9604,9 +10061,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 0.053774 4 C py 26 -0.051479 2 O py 40 -0.051479 3 O py 22 -0.048835 2 O py 36 -0.048835 3 O py 20 0.048590 2 O s - + Vector 25 Occ=0.000000D+00 E= 3.569386D-02 Symmetry=a1 - MO Center= -9.9D-15, -7.3D-15, -1.6D+00, r^2= 1.6D+01 + MO Center= -7.3D-16, 2.1D-16, -1.6D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.229860 1 Na pz 10 0.473238 1 Na s @@ -9614,9 +10071,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.238715 1 Na pz 24 -0.178318 2 O s 38 -0.178318 3 O s 55 -0.120738 4 C pz 69 -0.087327 5 C pz 52 -0.086579 4 C s - + Vector 26 Occ=0.000000D+00 E= 1.020881D-01 Symmetry=b1 - MO Center= -8.7D-15, 6.2D-16, 7.5D-01, r^2= 2.7D+00 + MO Center= 2.1D-16, 1.5D-15, 7.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.616415 4 C px 49 0.557681 4 C px @@ -9624,9 +10081,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.326264 3 O px 21 -0.276589 2 O px 35 -0.276589 3 O px 63 -0.270540 5 C px 11 0.225296 1 Na px 7 -0.142168 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.334549D-01 Symmetry=a1 - MO Center= -1.6D-15, -7.1D-15, -3.0D+00, r^2= 9.4D+00 + MO Center= -1.4D-15, 3.9D-18, -3.0D+00, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.969553 1 Na s 10 -1.699841 1 Na s @@ -9634,9 +10091,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 66 0.106348 5 C s 5 0.081105 1 Na pz 23 0.073548 2 O pz 37 0.073548 3 O pz 27 0.072532 2 O pz 41 0.072532 3 O pz - + Vector 28 Occ=0.000000D+00 E= 1.614733D-01 Symmetry=a1 - MO Center= -2.1D-15, 1.8D-15, 2.4D+00, r^2= 4.6D+00 + MO Center= 5.6D-16, -3.2D-14, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.770629 5 C s 76 -1.439649 6 H s @@ -9644,9 +10101,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 10 0.306037 1 Na s 65 0.254495 5 C pz 13 0.216787 1 Na pz 62 0.177583 5 C s 9 0.148131 1 Na pz 6 -0.129417 1 Na s - + Vector 29 Occ=0.000000D+00 E= 1.701920D-01 Symmetry=b2 - MO Center= -2.7D-16, 4.5D-15, 7.6D-01, r^2= 9.8D+00 + MO Center= -1.2D-18, 2.6D-14, 7.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.213379 6 H s 78 -1.213379 7 H s @@ -9654,9 +10111,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.514108 1 Na py 64 0.321757 5 C py 4 -0.140843 1 Na py 54 -0.127516 4 C py 50 0.111222 4 C py 24 0.090671 2 O s - + Vector 30 Occ=0.000000D+00 E= 1.784118D-01 Symmetry=b1 - MO Center= 1.3D-14, 8.1D-17, -1.9D+00, r^2= 7.8D+00 + MO Center= -5.1D-16, 7.9D-16, -1.9D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.383274 1 Na px 11 -0.859910 1 Na px @@ -9664,9 +10121,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.099675 3 O px 21 -0.094063 2 O px 35 -0.094063 3 O px 53 0.053155 4 C px 63 0.041459 5 C px 49 0.026728 4 C px - + Vector 31 Occ=0.000000D+00 E= 2.020089D-01 Symmetry=b2 - MO Center= -3.6D-16, 6.8D-15, -3.1D-01, r^2= 1.1D+01 + MO Center= -1.8D-15, 7.7D-15, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.136198 1 Na py 76 -1.061440 6 H s @@ -9674,9 +10131,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.674240 1 Na py 64 -0.285742 5 C py 4 -0.169764 1 Na py 24 0.154283 2 O s 38 -0.154283 3 O s 54 0.148414 4 C py - + Vector 32 Occ=0.000000D+00 E= 2.359608D-01 Symmetry=a1 - MO Center= -3.7D-16, -2.9D-15, -9.5D-01, r^2= 8.2D+00 + MO Center= -9.0D-16, -9.3D-15, -9.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.491596 1 Na pz 52 1.236133 4 C s @@ -9684,29 +10141,29 @@ File balance: exchanges= 0 moved= 0 time= 0.0 69 0.832242 5 C pz 55 0.827766 4 C pz 13 -0.744383 1 Na pz 10 -0.549540 1 Na s 24 -0.359281 2 O s 38 -0.359281 3 O s - + Vector 33 Occ=0.000000D+00 E= 2.846493D-01 Symmetry=a1 - MO Center= 6.2D-16, -3.6D-16, 8.9D-01, r^2= 5.2D+00 + MO Center= 9.1D-17, 4.8D-16, 8.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.914070 4 C s 69 1.876442 5 C pz 66 -1.456892 5 C s 55 1.062417 4 C pz - 9 -0.681509 1 Na pz 6 -0.423483 1 Na s + 9 -0.681509 1 Na pz 6 -0.423482 1 Na s 27 -0.362023 2 O pz 41 -0.362023 3 O pz 76 -0.360238 6 H s 78 -0.360238 7 H s - + Vector 34 Occ=0.000000D+00 E= 3.734126D-01 Symmetry=a1 - MO Center= -3.9D-15, -1.3D-13, -3.0D-02, r^2= 3.7D+00 + MO Center= 2.1D-16, -1.1D-13, -3.0D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.987170 4 C pz 52 -1.334600 4 C s 66 -1.063108 5 C s 69 1.065486 5 C pz - 24 1.017521 2 O s 38 1.017521 3 O s + 24 1.017520 2 O s 38 1.017520 3 O s 26 0.760490 2 O py 40 -0.760490 3 O py 51 0.432839 4 C pz 9 0.296324 1 Na pz - - Vector 35 Occ=0.000000D+00 E= 3.818255D-01 Symmetry=b2 - MO Center= -3.3D-18, 1.4D-13, 6.7D-01, r^2= 4.7D+00 + + Vector 35 Occ=0.000000D+00 E= 3.818254D-01 Symmetry=b2 + MO Center= -7.0D-18, 1.3D-13, 6.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.545994 4 C py 24 1.529510 2 O s @@ -9714,17 +10171,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 76 -0.807411 6 H s 78 0.807411 7 H s 26 0.488348 2 O py 40 0.488348 3 O py 27 0.465018 2 O pz 41 -0.465018 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.144923D-01 Symmetry=a2 - MO Center= 3.9D-16, 4.7D-16, -2.0D+00, r^2= 2.8D+00 + MO Center= 1.5D-15, 1.8D-16, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.998524 1 Na d -2 21 0.097330 2 O px 35 -0.097330 3 O px 25 0.027809 2 O px 39 -0.027809 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.198897D-01 Symmetry=b1 - MO Center= 9.3D-17, 3.5D-15, -1.8D+00, r^2= 3.1D+00 + MO Center= -3.5D-15, 3.1D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.965601 1 Na d 1 53 -0.251524 4 C px @@ -9732,9 +10189,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 0.140595 3 O px 25 0.109653 2 O px 39 0.109653 3 O px 67 0.056334 5 C px 31 -0.028673 2 O d 1 45 -0.028673 3 O d 1 - - Vector 38 Occ=0.000000D+00 E= 4.214736D-01 Symmetry=a1 - MO Center= -1.2D-15, -1.3D-14, -1.6D+00, r^2= 4.1D+00 + + Vector 38 Occ=0.000000D+00 E= 4.214735D-01 Symmetry=a1 + MO Center= 4.4D-15, -2.7D-15, -1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.922346 1 Na d 2 55 0.777642 4 C pz @@ -9742,9 +10199,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.333343 2 O s 38 0.333343 3 O s 51 0.263802 4 C pz 16 0.253473 1 Na d 0 26 0.244987 2 O py 40 -0.244987 3 O py - + Vector 39 Occ=0.000000D+00 E= 5.436521D-01 Symmetry=b2 - MO Center= -2.4D-16, -3.3D-14, -1.5D+00, r^2= 4.2D+00 + MO Center= 2.1D-16, -2.7D-14, -1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.191703 1 Na d -1 54 -0.935601 4 C py @@ -9752,9 +10209,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.414635 3 O pz 23 -0.242648 2 O pz 37 0.242648 3 O pz 76 0.217841 6 H s 78 -0.217841 7 H s 24 -0.180645 2 O s - + Vector 40 Occ=0.000000D+00 E= 5.686703D-01 Symmetry=a1 - MO Center= 1.9D-16, 4.1D-14, -1.1D+00, r^2= 4.6D+00 + MO Center= -9.7D-17, 3.7D-14, -1.1D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.125789 1 Na d 0 9 1.046510 1 Na pz @@ -9762,9 +10219,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 0.634294 4 C pz 48 -0.432131 4 C s 18 -0.377582 1 Na d 2 66 -0.342434 5 C s 52 0.326733 4 C s 27 0.304153 2 O pz - + Vector 41 Occ=0.000000D+00 E= 5.910300D-01 Symmetry=b1 - MO Center= -1.3D-15, -9.4D-17, 1.4D+00, r^2= 2.8D+00 + MO Center= -7.6D-17, -1.1D-16, 1.4D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.887769 5 C px 67 -0.698591 5 C px @@ -9772,19 +10229,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.199662 1 Na d 1 11 0.145133 1 Na px 25 0.061208 2 O px 39 0.061208 3 O px 21 0.059994 2 O px 35 0.059994 3 O px - + Vector 42 Occ=0.000000D+00 E= 5.922298D-01 Symmetry=a1 - MO Center= 1.1D-16, 7.0D-15, 1.7D+00, r^2= 2.7D+00 + MO Center= -8.7D-17, 7.3D-15, 1.7D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.550421 5 C pz 52 1.053293 4 C s + 69 1.550422 5 C pz 52 1.053293 4 C s 65 -0.842797 5 C pz 55 0.710748 4 C pz 51 -0.588755 4 C pz 66 -0.283126 5 C s 75 -0.284295 6 H s 77 -0.284295 7 H s 76 -0.190268 6 H s 78 -0.190268 7 H s - + Vector 43 Occ=0.000000D+00 E= 6.368402D-01 Symmetry=b2 - MO Center= -1.3D-16, 8.5D-15, 6.2D-01, r^2= 1.7D+00 + MO Center= -4.0D-17, 9.2D-15, 6.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.174104 4 C py 50 -1.045234 4 C py @@ -9792,9 +10249,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 -0.251639 2 O py 36 -0.251639 3 O py 68 0.248853 5 C py 76 0.190433 6 H s 78 -0.190433 7 H s 57 -0.129466 4 C d -1 - + Vector 44 Occ=0.000000D+00 E= 6.777374D-01 Symmetry=b1 - MO Center= -9.7D-16, -6.5D-16, 1.2D+00, r^2= 3.4D+00 + MO Center= -1.5D-16, -3.9D-16, 1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.525351 4 C px 67 -1.111443 5 C px @@ -9802,9 +10259,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 0.336592 1 Na d 1 25 -0.196937 2 O px 39 -0.196937 3 O px 7 -0.180412 1 Na px 59 -0.045833 4 C d 1 28 -0.043195 2 O d -2 - + Vector 45 Occ=0.000000D+00 E= 7.023074D-01 Symmetry=a1 - MO Center= 5.7D-17, -2.0D-14, 1.3D+00, r^2= 3.3D+00 + MO Center= 3.6D-17, -1.7D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.542756 4 C s 48 -1.005155 4 C s @@ -9812,9 +10269,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 75 -0.442147 6 H s 77 -0.442147 7 H s 16 -0.297553 1 Na d 0 65 0.280418 5 C pz 10 -0.269781 1 Na s 55 0.265450 4 C pz - + Vector 46 Occ=0.000000D+00 E= 8.389279D-01 Symmetry=b2 - MO Center= -2.6D-16, 3.5D-14, 2.1D+00, r^2= 3.0D+00 + MO Center= 7.7D-18, 7.1D-15, 2.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.523922 5 C py 54 -2.525477 4 C py @@ -9822,58 +10279,58 @@ File balance: exchanges= 0 moved= 0 time= 0.0 64 -1.154978 5 C py 24 -1.111478 2 O s 38 1.111478 3 O s 27 -0.416332 2 O pz 41 0.416332 3 O pz 26 -0.327809 2 O py - + Vector 47 Occ=0.000000D+00 E= 9.027782D-01 Symmetry=a1 - MO Center= 5.0D-15, 6.7D-15, 5.0D-01, r^2= 4.5D+00 + MO Center= 1.4D-17, 1.1D-13, 5.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.628416 4 C s 55 -2.364549 4 C pz + 52 3.628417 4 C s 55 -2.364549 4 C pz 9 -1.335941 1 Na pz 48 -1.181887 4 C s 6 -1.123261 1 Na s 24 -1.120082 2 O s 38 -1.120082 3 O s 16 -0.848590 1 Na d 0 - 66 0.824617 5 C s 76 -0.581738 6 H s - + 66 0.824617 5 C s 76 -0.581737 6 H s + Vector 48 Occ=0.000000D+00 E= 9.412612D-01 Symmetry=b2 - MO Center= 1.3D-15, -1.6D-12, 7.6D-01, r^2= 5.0D+00 + MO Center= 8.8D-16, -1.5D-12, 7.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.859246 4 C py 26 0.901509 2 O py 40 0.901509 3 O py 24 0.819356 2 O s - 38 -0.819356 3 O s 68 -0.776660 5 C py + 38 -0.819356 3 O s 68 -0.776659 5 C py 75 -0.552018 6 H s 77 0.552018 7 H s 27 0.500214 2 O pz 41 -0.500214 3 O pz - + Vector 49 Occ=0.000000D+00 E= 9.451569D-01 Symmetry=a1 - MO Center= 1.4D-16, 1.6D-12, 9.8D-01, r^2= 5.1D+00 + MO Center= 9.9D-18, 1.5D-12, 9.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 3.157952 4 C pz 69 1.593597 5 C pz - 9 1.023398 1 Na pz 6 0.985019 1 Na s + 9 1.023397 1 Na pz 6 0.985018 1 Na s 76 -0.889397 6 H s 78 -0.889397 7 H s - 52 0.820599 4 C s 66 -0.794571 5 C s + 52 0.820599 4 C s 66 -0.794570 5 C s 16 0.685816 1 Na d 0 62 -0.676404 5 C s - + Vector 50 Occ=0.000000D+00 E= 9.629108D-01 Symmetry=a1 - MO Center= -1.5D-16, -1.1D-13, 6.1D-01, r^2= 4.7D+00 + MO Center= 1.7D-17, -6.6D-14, 6.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.276474 4 C s 66 -1.775009 5 C s 26 -1.123685 2 O py 40 1.123685 3 O py - 62 1.041678 5 C s 55 -0.953639 4 C pz + 62 1.041678 5 C s 55 -0.953638 4 C pz 76 0.721005 6 H s 78 0.721005 7 H s - 24 -0.711042 2 O s 38 -0.711042 3 O s - + 24 -0.711041 2 O s 38 -0.711041 3 O s + Vector 51 Occ=0.000000D+00 E= 9.923556D-01 Symmetry=a2 - MO Center= -4.0D-15, -6.0D-15, -3.3D-02, r^2= 2.7D+00 + MO Center= -1.3D-15, -1.6D-14, -3.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.803828 2 O px 39 -0.803828 3 O px 21 -0.680238 2 O px 35 0.680238 3 O px 14 0.222234 1 Na d -2 70 -0.044107 5 C d -2 28 -0.031984 2 O d -2 42 -0.031984 3 O d -2 - + Vector 52 Occ=0.000000D+00 E= 1.074876D+00 Symmetry=b2 - MO Center= 3.1D-15, -1.4D-15, 8.6D-01, r^2= 3.7D+00 + MO Center= 3.8D-16, -1.1D-14, 8.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.251645 4 C py 68 -1.660011 5 C py @@ -9881,19 +10338,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 75 -0.593212 6 H s 77 0.593212 7 H s 26 -0.504103 2 O py 40 -0.504103 3 O py 22 0.411074 2 O py 36 0.411074 3 O py - + Vector 53 Occ=0.000000D+00 E= 1.101982D+00 Symmetry=a1 - MO Center= 2.7D-16, -1.4D-14, 1.3D+00, r^2= 3.9D+00 + MO Center= -4.2D-17, -1.6D-14, 1.3D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 6.329946 5 C s 55 -4.698026 4 C pz - 52 -2.935171 4 C s 69 -1.825130 5 C pz + 52 -2.935172 4 C s 69 -1.825130 5 C pz 62 -1.544484 5 C s 48 1.006595 4 C s 9 -0.878813 1 Na pz 6 -0.831167 1 Na s 26 -0.699093 2 O py 40 0.699093 3 O py - + Vector 54 Occ=0.000000D+00 E= 1.118037D+00 Symmetry=b1 - MO Center= -4.5D-17, 7.0D-15, -4.6D-02, r^2= 3.0D+00 + MO Center= 4.9D-17, 1.7D-14, -4.6D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.060440 2 O px 39 1.060440 3 O px @@ -9901,9 +10358,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -0.664955 3 O px 17 0.266914 1 Na d 1 7 -0.210742 1 Na px 67 0.137870 5 C px 49 0.105730 4 C px 28 -0.063504 2 O d -2 - + Vector 55 Occ=0.000000D+00 E= 1.181197D+00 Symmetry=a1 - MO Center= 6.8D-17, -2.3D-14, 1.3D-01, r^2= 3.5D+00 + MO Center= 4.9D-17, -1.3D-14, 1.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.088202 4 C s 27 -1.280041 2 O pz @@ -9911,9 +10368,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.772132 1 Na pz 24 -0.632116 2 O s 38 -0.632116 3 O s 66 -0.624178 5 C s 23 0.601350 2 O pz 37 0.601350 3 O pz - + Vector 56 Occ=0.000000D+00 E= 1.329021D+00 Symmetry=b2 - MO Center= 3.7D-18, 2.3D-14, -1.7D-01, r^2= 3.8D+00 + MO Center= 5.3D-18, 1.7D-14, -1.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.463820 2 O pz 41 -1.463820 3 O pz @@ -9921,9 +10378,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 -0.702679 1 Na d -1 23 -0.651194 2 O pz 37 0.651194 3 O pz 68 0.481058 5 C py 24 0.466633 2 O s 38 -0.466633 3 O s - + Vector 57 Occ=0.000000D+00 E= 1.398775D+00 Symmetry=b1 - MO Center= 6.8D-17, 1.0D-13, 9.1D-01, r^2= 1.6D+00 + MO Center= 2.1D-17, 9.9D-14, 9.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.628298 4 C d 1 73 -0.501810 5 C d 1 @@ -9931,9 +10388,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 -0.236999 3 O d -2 17 0.131581 1 Na d 1 63 0.118431 5 C px 49 -0.108710 4 C px 25 -0.096739 2 O px 39 -0.096739 3 O px - + Vector 58 Occ=0.000000D+00 E= 1.446463D+00 Symmetry=a2 - MO Center= 1.1D-16, -4.1D-14, 3.3D-01, r^2= 1.5D+00 + MO Center= 5.6D-17, -3.9D-14, 3.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.607306 4 C d -2 28 -0.292454 2 O d -2 @@ -9941,9 +10398,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 -0.262422 3 O d 1 70 0.208079 5 C d -2 25 0.141213 2 O px 39 -0.141213 3 O px 14 0.090578 1 Na d -2 21 0.051784 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.710549D+00 Symmetry=a2 - MO Center= 5.3D-17, 4.4D-15, 1.9D+00, r^2= 9.0D-01 + MO Center= 6.9D-17, 4.3D-15, 1.9D+00, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.971778 5 C d -2 28 0.122742 2 O d -2 @@ -9951,9 +10408,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 0.081508 3 O d 1 56 -0.067408 4 C d -2 21 -0.049453 2 O px 35 0.049453 3 O px 25 0.044036 2 O px 39 -0.044036 3 O px - + Vector 60 Occ=0.000000D+00 E= 1.731369D+00 Symmetry=a1 - MO Center= 1.4D-16, -4.4D-14, -1.9D-01, r^2= 2.9D+00 + MO Center= 7.9D-18, -3.3D-15, -1.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.447219 2 O s 38 2.447219 3 O s @@ -9961,9 +10418,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 -1.101727 3 O s 9 -0.904740 1 Na pz 26 0.891780 2 O py 40 -0.891780 3 O py 6 -0.866070 1 Na s 66 -0.771510 5 C s - + Vector 61 Occ=0.000000D+00 E= 1.765633D+00 Symmetry=a1 - MO Center= -9.5D-17, 6.6D-14, 6.2D-01, r^2= 2.0D+00 + MO Center= -1.6D-17, 8.0D-14, 6.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.507158 4 C s 66 -1.212013 5 C s @@ -9971,19 +10428,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 0.866436 4 C pz 48 -0.578914 4 C s 20 0.521166 2 O s 34 0.521166 3 O s 58 0.420909 4 C d 0 27 -0.399559 2 O pz - + Vector 62 Occ=0.000000D+00 E= 1.833614D+00 Symmetry=b2 - MO Center= -8.1D-18, 2.3D-13, 1.2D-01, r^2= 2.0D+00 + MO Center= 3.7D-17, 2.3D-13, 1.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.575326 5 C py 30 0.564211 2 O d 0 + 68 0.575327 5 C py 30 0.564211 2 O d 0 44 -0.564211 3 O d 0 57 -0.455438 4 C d -1 22 0.277898 2 O py 36 0.277898 3 O py 15 0.263004 1 Na d -1 8 0.238939 1 Na py 50 0.208587 4 C py 76 0.203378 6 H s - + Vector 63 Occ=0.000000D+00 E= 1.862497D+00 Symmetry=a2 - MO Center= 9.7D-16, 3.5D-12, -6.2D-02, r^2= 1.9D+00 + MO Center= 9.5D-16, 3.4D-12, -6.2D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.546077 2 O d 1 45 -0.546077 3 O d 1 @@ -9991,9 +10448,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 0.120996 1 Na d -2 25 0.084154 2 O px 39 -0.084154 3 O px 21 -0.054412 2 O px 35 0.054412 3 O px 70 -0.027451 5 C d -2 - + Vector 64 Occ=0.000000D+00 E= 1.874286D+00 Symmetry=b1 - MO Center= -2.8D-17, -3.5D-12, 2.4D-01, r^2= 2.4D+00 + MO Center= 1.1D-16, -3.4D-12, 2.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.614026 2 O d 1 45 0.614026 3 O d 1 @@ -10001,9 +10458,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 -0.222113 3 O d -2 17 0.201254 1 Na d 1 7 -0.134533 1 Na px 67 0.123183 5 C px 59 0.109192 4 C d 1 25 0.101326 2 O px - + Vector 65 Occ=0.000000D+00 E= 1.897622D+00 Symmetry=b2 - MO Center= -9.2D-16, 7.9D-14, 6.8D-02, r^2= 2.6D+00 + MO Center= -9.1D-16, 1.6D-14, 6.8D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.334921 4 C py 24 3.187891 2 O s @@ -10011,9 +10468,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -1.132136 2 O s 34 1.132136 3 O s 26 0.728653 2 O py 40 0.728653 3 O py 76 -0.510624 6 H s 78 0.510624 7 H s - + Vector 66 Occ=0.000000D+00 E= 1.946905D+00 Symmetry=a1 - MO Center= 1.2D-16, -9.9D-14, 3.0D-01, r^2= 2.4D+00 + MO Center= 1.7D-16, -3.9D-14, 3.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 -2.158980 4 C pz 52 2.034962 4 C s @@ -10021,9 +10478,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.801197 1 Na pz 66 0.777069 5 C s 6 -0.754320 1 Na s 26 -0.516154 2 O py 30 0.515751 2 O d 0 40 0.516154 3 O py - + Vector 67 Occ=0.000000D+00 E= 2.000084D+00 Symmetry=b2 - MO Center= 1.9D-17, -8.0D-14, 3.0D-01, r^2= 2.3D+00 + MO Center= 6.4D-18, -1.4D-13, 3.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.300313 4 C py 24 1.441057 2 O s @@ -10031,9 +10488,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 27 0.624840 2 O pz 41 -0.624840 3 O pz 32 0.467662 2 O d 2 46 -0.467662 3 O d 2 57 -0.419433 4 C d -1 71 0.404936 5 C d -1 - + Vector 68 Occ=0.000000D+00 E= 2.071846D+00 Symmetry=a1 - MO Center= 7.8D-17, -9.9D-14, 1.2D+00, r^2= 2.2D+00 + MO Center= 5.9D-17, -9.4D-14, 1.2D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.403059 5 C s 55 -0.900097 4 C pz @@ -10041,9 +10498,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.575377 3 O s 62 -0.447154 5 C s 60 -0.413106 4 C d 2 75 -0.385757 6 H s 77 -0.385757 7 H s 69 -0.339134 5 C pz - + Vector 69 Occ=0.000000D+00 E= 2.088473D+00 Symmetry=b1 - MO Center= -4.1D-17, -2.2D-14, 8.6D-01, r^2= 2.3D+00 + MO Center= -2.2D-17, -2.1D-14, 8.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.702615 5 C d 1 53 -0.596850 4 C px @@ -10051,9 +10508,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.391763 2 O d 1 45 -0.391763 3 O d 1 25 0.319664 2 O px 39 0.319664 3 O px 67 0.274078 5 C px 49 -0.232932 4 C px - + Vector 70 Occ=0.000000D+00 E= 2.120103D+00 Symmetry=b2 - MO Center= -3.4D-17, 3.7D-14, 1.4D+00, r^2= 2.4D+00 + MO Center= -3.3D-17, 3.8D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.022915 4 C py 24 1.520746 2 O s @@ -10061,9 +10518,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 71 -0.761239 5 C d -1 75 -0.636435 6 H s 77 0.636435 7 H s 20 -0.499230 2 O s 34 0.499230 3 O s 27 0.464589 2 O pz - + Vector 71 Occ=0.000000D+00 E= 2.183328D+00 Symmetry=a1 - MO Center= 8.9D-17, -7.2D-14, 1.3D+00, r^2= 2.0D+00 + MO Center= 9.1D-17, -6.9D-14, 1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.335263 4 C pz 69 0.813500 5 C pz @@ -10071,9 +10528,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 72 -0.564353 5 C d 0 24 0.539083 2 O s 38 0.539083 3 O s 60 0.470187 4 C d 2 75 -0.343758 6 H s 77 -0.343758 7 H s - + Vector 72 Occ=0.000000D+00 E= 2.467903D+00 Symmetry=a1 - MO Center= 3.6D-16, -2.1D-15, 1.2D+00, r^2= 1.8D+00 + MO Center= 3.5D-16, -3.9D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.034922 5 C s 52 -2.429122 4 C s @@ -10081,9 +10538,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 72 0.861916 5 C d 0 60 0.606308 4 C d 2 58 -0.492473 4 C d 0 48 0.444937 4 C s 51 -0.371127 4 C pz 24 -0.338280 2 O s - + Vector 73 Occ=0.000000D+00 E= 2.500135D+00 Symmetry=b1 - MO Center= -2.6D-16, -3.6D-14, 5.0D-01, r^2= 1.7D+00 + MO Center= -2.4D-16, -3.2D-14, 5.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.885915 4 C d 1 28 -0.588856 2 O d -2 @@ -10091,18 +10548,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 -0.289086 2 O px 39 -0.289086 3 O px 53 0.217215 4 C px 49 0.187875 4 C px 17 -0.072054 1 Na d 1 7 0.063200 1 Na px - + Vector 74 Occ=0.000000D+00 E= 2.659130D+00 Symmetry=a2 - MO Center= 1.5D-16, -1.5D-15, 3.0D-01, r^2= 1.6D+00 + MO Center= 1.1D-16, -5.6D-15, 3.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.029957 4 C d -2 28 0.544749 2 O d -2 42 0.544749 3 O d -2 31 -0.424294 2 O d 1 45 0.424294 3 O d 1 25 0.250854 2 O px 39 -0.250854 3 O px 70 -0.109587 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.800401D+00 Symmetry=b2 - MO Center= -2.3D-17, 1.1D-13, 5.6D-01, r^2= 2.1D+00 + MO Center= -2.4D-17, 1.0D-13, 5.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.217291 2 O s 38 -2.217291 3 O s @@ -10110,19 +10567,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.900790 3 O pz 50 0.827174 4 C py 20 -0.822592 2 O s 34 0.822592 3 O s 26 0.788502 2 O py 40 0.788502 3 O py - + Vector 76 Occ=0.000000D+00 E= 2.934313D+00 Symmetry=a1 - MO Center= -1.4D-17, -3.6D-13, 1.6D-01, r^2= 2.2D+00 + MO Center= -1.3D-17, -3.7D-13, 1.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.622672 4 C s 24 2.463848 2 O s - 38 2.463848 3 O s 55 1.729163 4 C pz + 52 -2.622671 4 C s 24 2.463848 2 O s + 38 2.463848 3 O s 55 1.729162 4 C pz 26 1.423442 2 O py 40 -1.423442 3 O py 48 -1.321025 4 C s 32 -0.712336 2 O d 2 46 -0.712336 3 O d 2 20 -0.706561 2 O s - + Vector 77 Occ=0.000000D+00 E= 3.001868D+00 Symmetry=b2 - MO Center= 4.4D-17, 1.6D-13, 4.6D-01, r^2= 2.2D+00 + MO Center= 5.4D-17, 1.9D-13, 4.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.961603 2 O s 38 -1.961603 3 O s @@ -10130,9 +10587,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 1.140203 4 C py 26 0.938941 2 O py 40 0.938941 3 O py 32 -0.614339 2 O d 2 46 0.614339 3 O d 2 68 -0.606937 5 C py - + Vector 78 Occ=0.000000D+00 E= 3.104621D+00 Symmetry=a1 - MO Center= -3.1D-17, 5.0D-14, 3.5D-01, r^2= 1.8D+00 + MO Center= -3.1D-17, 4.1D-14, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.136217 4 C s 58 -0.976948 4 C d 0 @@ -10140,7 +10597,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.831916 3 O s 29 -0.747691 2 O d -1 43 0.747691 3 O d -1 27 -0.631271 2 O pz 41 -0.631271 3 O pz 48 0.627153 4 C s - + alpha - beta orbital overlaps ----------------------------- @@ -10189,40 +10646,52 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Expectation value of S2: -------------------------- = 0.7546 (Exact = 0.7500) - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.20988217 + x = 0.00000000 y = 0.00000000 z = -0.20988219 moments of inertia (a.u.) ------------------ - 715.309345696065 0.000000000000 0.000000000000 - 0.000000000000 564.234334971323 0.000000000000 - 0.000000000000 0.000000000000 151.075010724742 - + 715.309368334518 0.000000000000 0.000000000000 + 0.000000000000 564.234355528670 0.000000000000 + 0.000000000000 0.000000000000 151.075012805848 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -2.409294 -2.018955 1.324191 -1.714530 - + 1 0 1 0 0.000000 -0.000000 0.000000 0.000000 + 1 0 0 1 -2.409294 -2.018954 1.324191 -1.714531 + 2 2 0 0 -20.418776 -11.239137 -9.179639 0.000000 - 2 1 1 0 -0.000000 0.000000 -0.000000 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -26.453522 -53.103709 -51.951331 78.601518 + 2 0 2 0 -26.453522 -53.103709 -51.951332 78.601519 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.837862 -160.050888 -146.390905 301.603931 - + 2 0 0 2 -4.837861 -160.050893 -146.390910 301.603942 + + +------------------------------------------------------------ +EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=524288 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 1 1 0 0 0 + data(b): 5.24e+05 5.24e+05 0.00e+00 0.00e+00 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + Parallel integral file used 31 records with 0 large values - + General Information ------------------- SCF calculation type: DFT @@ -10240,7 +10709,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -10249,7 +10718,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -10264,7 +10733,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -10279,7 +10748,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -10288,12 +10757,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = open shell @@ -10312,19 +10781,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 c 0.000000 0.000000 3.906674 0.000000 0.000000 0.003014 6 h 0.000000 -1.750697 4.978276 0.000000 0.001199 0.002651 7 h 0.000000 1.750697 4.978276 0.000000 -0.001199 0.002651 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.55 | + | CPU | 0.02 | 1.81 | ---------------------------------------- - | WALL | 0.01 | 0.55 | + | WALL | 0.02 | 1.81 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -390.21342576 -7.9D-04 0.00832 0.00172 0.02553 0.09929 8.8 +@ 2 -390.21342576 -7.9D-04 0.00832 0.00172 0.02553 0.09929 23.7 @@ -10333,7 +10802,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 2.25180 -0.00137 @@ -10368,27 +10837,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 Torsion 2 4 1 3 180.00000 0.00000 31 Torsion 2 4 5 6 0.00000 0.00000 32 Torsion 2 4 5 7 180.00000 0.00000 - 33 Torsion 3 1 2 4 0.00000 0.00000 + 33 Torsion 3 1 2 4 -0.00000 0.00000 34 Torsion 3 1 5 6 180.00000 0.00000 35 Torsion 3 1 5 7 0.00000 0.00000 36 Torsion 3 4 5 6 180.00000 0.00000 37 Torsion 3 4 5 7 0.00000 0.00000 38 Torsion 1 4 6 5 180.00000 0.00000 39 Torsion 1 4 7 5 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -10403,18 +10872,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + a1 35 a2 7 b1 14 b2 22 - - in cosmo_initialize ... - + + solvent parameters - solvname_short: unkn - solvname_long: unknown + solvname_short: h2o + solvname_long: water dielec: 78.4000 + dielecinf: 1.7769 --------------- -cosmo- solvent @@ -10424,11 +10893,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian - van der Waals surface + solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.75687278 1.755 + 1 0.00000000 0.00000000 -3.75687280 1.755 2 0.00000000 -2.12796366 -0.02303273 1.720 3 0.00000000 2.12796366 -0.02303273 1.720 4 0.00000000 0.00000000 1.12361977 2.000 @@ -10448,7 +10917,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 ( 16, 0 ) 0 number of -cosmo- surface points = 116 molecular surface = 108.002 angstrom**2 - molecular volume = 86.173 angstrom**3 + molecular volume = 64.121 angstrom**3 G(cav/disp) = 1.400 kcal/mol -lineq- algorithm = 0 -bem- low level = 2 @@ -10469,7 +10938,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -10487,7 +10956,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -10496,7 +10965,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -10511,7 +10980,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -10526,7 +10995,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -10540,16 +11009,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -10557,17 +11026,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -10575,162 +11044,244 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - Time after variat. SCF: 8.8 - Time prior to 1st pass: 8.8 - Local filesystem for scratch_dir + + Time after variat. SCF: 23.8 + Time prior to 1st pass: 23.8 Integral file = ./cosmo_h2cco2na_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 590458 + Max. records in memory = 15 Max. records in file = 120111 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.206D+05 #integrals = 1.261D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 0 moved= 0 time= 0.0 +File balance: exchanges= 3 moved= 7 time= 0.0 - Local filesystem for scratch_dir Grid_pts file = ./cosmo_h2cco2na_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 3148859 + Max. records in memory = 12 Max. recs in file = 640547 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.08 25078726 - Stack Space remaining (MW): 26.21 26213516 + Heap Space remaining (MW): 11.97 11971524 + Stack Space remaining (MW): 13.11 13106324 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1654165807 -5.60D+02 1.77D-03 2.67D-03 9.0 + d= 0,ls=0.0,diis 1 -390.1654165801 -5.60D+02 1.77D-03 2.67D-03 24.4 1.78D-03 2.61D-03 - d= 0,ls=0.0,diis 2 -390.1682471916 -2.83D-03 4.60D-04 1.24D-03 9.1 + d= 0,ls=0.0,diis 2 -390.1682471914 -2.83D-03 4.60D-04 1.24D-03 24.5 4.42D-04 1.19D-03 - d= 0,ls=0.0,diis 3 -390.1686457753 -3.99D-04 1.50D-04 3.22D-04 9.2 + d= 0,ls=0.0,diis 3 -390.1686457749 -3.99D-04 1.50D-04 3.22D-04 24.7 1.48D-04 3.22D-04 - d= 0,ls=0.0,diis 4 -390.1687503186 -1.05D-04 4.96D-05 5.13D-05 9.3 + d= 0,ls=0.0,diis 4 -390.1687503183 -1.05D-04 4.96D-05 5.13D-05 24.9 4.75D-05 4.93D-05 - d= 0,ls=0.0,diis 5 -390.1687697572 -1.94D-05 1.26D-05 1.56D-06 9.3 + d= 0,ls=0.0,diis 5 -390.1687697569 -1.94D-05 1.26D-05 1.56D-06 25.1 1.17D-05 1.37D-06 - d= 0,ls=0.0,diis 6 -390.1687705244 -7.67D-07 2.00D-06 1.84D-08 9.4 + d= 0,ls=0.0,diis 6 -390.1687705241 -7.67D-07 2.00D-06 1.84D-08 25.3 2.18D-06 1.67D-08 + Alternative 1 + -atmefc- energy = 0.348391067401 + -elcefc- energy = -0.431166287361 + -efcefc- energy = 0.041387609980 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.041387609980 + -allefc- energy = -0.082775219960 -0.082775219960 + -ecos - energy = 0.389778677381 + Alternative 2 + -atmefc- energy = 0.348391067401 + -elcefc- energy = -0.431166287361 + -allefc- energy = -0.082775219960 + -solnrg- energy = -0.041387609980 + -ecos - energy = 0.389778677381 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.08 25078726 - Stack Space remaining (MW): 26.21 26213516 + Heap Space remaining (MW): 11.97 11971524 + Stack Space remaining (MW): 13.11 13106324 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2101581478 -4.14D-02 1.59D-03 2.50D-03 9.5 + d= 0,ls=0.0,diis 1 -390.2101581478 -4.14D-02 1.59D-03 2.50D-03 25.6 1.59D-03 2.45D-03 - d= 0,ls=0.0,diis 2 -390.2134189404 -3.26D-03 3.73D-04 8.67D-04 9.6 + Alternative 1 + -atmefc- energy = 0.372188929772 + -elcefc- energy = -0.469266216978 + -efcefc- energy = 0.048538643603 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.048538643603 + -allefc- energy = -0.097077287206 -0.097077287206 + -ecos - energy = 0.420727573375 + Alternative 2 + -atmefc- energy = 0.372188929772 + -elcefc- energy = -0.469266216978 + -allefc- energy = -0.097077287206 + -solnrg- energy = -0.048538643603 + -ecos - energy = 0.420727573375 + d= 0,ls=0.0,diis 2 -390.2134189404 -3.26D-03 3.73D-04 8.67D-04 25.8 3.55D-04 8.38D-04 - d= 0,ls=0.0,diis 3 -390.2136442537 -2.25D-04 1.45D-04 3.49D-04 9.7 + Alternative 1 + -atmefc- energy = 0.360819668397 + -elcefc- energy = -0.456788070176 + -efcefc- energy = 0.047984200890 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.047984200890 + -allefc- energy = -0.095968401780 -0.095968401780 + -ecos - energy = 0.408803869287 + Alternative 2 + -atmefc- energy = 0.360819668397 + -elcefc- energy = -0.456788070176 + -allefc- energy = -0.095968401780 + -solnrg- energy = -0.047984200890 + -ecos - energy = 0.408803869287 + d= 0,ls=0.0,diis 3 -390.2136442537 -2.25D-04 1.45D-04 3.49D-04 26.1 1.41D-04 3.43D-04 - d= 0,ls=0.0,diis 4 -390.2137611408 -1.17D-04 4.54D-05 4.08D-05 9.9 + Alternative 1 + -atmefc- energy = 0.363064963987 + -elcefc- energy = -0.459679475391 + -efcefc- energy = 0.048307255702 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.048307255702 + -allefc- energy = -0.096614511404 -0.096614511404 + -ecos - energy = 0.411372219689 + Alternative 2 + -atmefc- energy = 0.363064963987 + -elcefc- energy = -0.459679475391 + -allefc- energy = -0.096614511404 + -solnrg- energy = -0.048307255702 + -ecos - energy = 0.411372219689 + d= 0,ls=0.0,diis 4 -390.2137611407 -1.17D-04 4.54D-05 4.08D-05 26.3 4.50D-05 4.02D-05 - d= 0,ls=0.0,diis 5 -390.2137776186 -1.65D-05 1.01D-05 1.12D-06 10.0 + Alternative 1 + -atmefc- energy = 0.363578265105 + -elcefc- energy = -0.460333137003 + -efcefc- energy = 0.048377435949 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.048377435949 + -allefc- energy = -0.096754871898 -0.096754871898 + -ecos - energy = 0.411955701054 + Alternative 2 + -atmefc- energy = 0.363578265105 + -elcefc- energy = -0.460333137003 + -allefc- energy = -0.096754871898 + -solnrg- energy = -0.048377435949 + -ecos - energy = 0.411955701054 + d= 0,ls=0.0,diis 5 -390.2137776186 -1.65D-05 1.01D-05 1.12D-06 26.5 8.88D-06 9.37D-07 - d= 0,ls=0.0,diis 6 -390.2137781426 -5.24D-07 1.47D-06 1.80D-08 10.1 + Alternative 1 + -atmefc- energy = 0.363131784999 + -elcefc- energy = -0.459908949790 + -efcefc- energy = 0.048388582396 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.048388582396 + -allefc- energy = -0.096777164791 -0.096777164791 + -ecos - energy = 0.411520367394 + Alternative 2 + -atmefc- energy = 0.363131784999 + -elcefc- energy = -0.459908949790 + -allefc- energy = -0.096777164791 + -solnrg- energy = -0.048388582396 + -ecos - energy = 0.411520367394 + d= 0,ls=0.0,diis 6 -390.2137781425 -5.24D-07 1.47D-06 1.80D-08 26.8 1.63D-06 1.90D-08 - Total DFT energy = -390.213778142573 - One electron energy = -878.442103636285 - Coulomb energy = 361.688164706031 - Exchange-Corr. energy = -43.336412819375 - Nuclear repulsion energy = 169.465053243870 + Total DFT energy = -390.213778142541 + One electron energy = -878.442103154147 + Coulomb energy = 361.688164464227 + Exchange-Corr. energy = -43.336412817210 + Nuclear repulsion energy = 169.465052997195 - COSMO energy = 0.411520363187 + COSMO energy = 0.411520367394 Numeric. integr. density = 40.999998924130 - Total iterative time = 1.3s + Total iterative time = 3.0s COSMO solvation results ----------------------- - gas phase energy = -390.168770524424 - sol phase energy = -390.213778142573 - (electrostatic) solvation energy = 0.045007618148 ( 28.24 kcal/mol) - + gas phase energy = -390.168770524129 + sol phase energy = -390.213778142541 + (electrostatic) solvation energy = 0.045007618412 ( 28.24 kcal/mol) + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 11.0 11.0 a2 1.0 1.0 b1 3.0 2.0 b2 6.0 6.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-3.844327D+01 Symmetry=a1 - MO Center= -1.4D-23, 3.9D-21, -2.0D+00, r^2= 7.7D-03 + MO Center= -1.4D-23, 1.9D-21, -2.0D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997729 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909473D+01 Symmetry=b2 - MO Center= 3.1D-17, 9.4D-11, -1.2D-02, r^2= 1.3D+00 + MO Center= 1.2D-17, -3.5D-11, -1.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703708 2 O s 33 -0.703708 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909466D+01 Symmetry=a1 - MO Center= -1.0D-21, -9.4D-11, -1.2D-02, r^2= 1.3D+00 + MO Center= 9.7D-22, 3.5D-11, -1.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703673 2 O s 33 0.703673 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027697D+01 Symmetry=a1 - MO Center= 6.1D-20, -1.6D-17, 5.9D-01, r^2= 2.8D-02 + MO Center= 7.6D-20, -7.4D-18, 5.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995138 4 C s 48 0.036557 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.019533D+01 Symmetry=a1 - MO Center= -2.0D-21, 1.0D-18, 2.1D+00, r^2= 2.8D-02 + MO Center= 2.0D-21, 6.9D-20, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.994985 5 C s 62 0.035494 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.181147D+00 Symmetry=a1 - MO Center= -3.7D-17, -3.4D-19, -2.0D+00, r^2= 2.1D-01 + MO Center= -7.6D-18, 2.6D-18, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026753 1 Na s 1 -0.246123 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.114185D+00 Symmetry=a1 - MO Center= 9.6D-15, 2.7D-16, -1.9D+00, r^2= 3.5D-01 + MO Center= 7.1D-16, -2.4D-15, -1.9D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.982110 1 Na pz 24 0.043589 2 O s 38 0.043589 3 O s 20 0.038655 2 O s 34 0.038655 3 O s 48 0.030846 4 C s - + Vector 8 Occ=1.000000D+00 E=-1.113905D+00 Symmetry=b1 - MO Center= -9.3D-15, 1.8D-17, -2.0D+00, r^2= 2.4D-01 + MO Center= -6.9D-16, 1.7D-17, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.996026 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.112938D+00 Symmetry=b2 - MO Center= -1.7D-17, -5.6D-17, -2.0D+00, r^2= 2.4D-01 + MO Center= -9.0D-18, 1.8D-15, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.994872 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.024044D+00 Symmetry=a1 - MO Center= -5.1D-17, 3.8D-15, 1.3D-01, r^2= 1.2D+00 + MO Center= 9.1D-17, 7.1D-15, 1.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.280142 2 O s 34 0.280142 3 O s @@ -10738,9 +11289,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 0.255444 4 C s 5 -0.162980 1 Na pz 47 -0.132968 4 C s 19 -0.129500 2 O s 33 -0.129500 3 O s 22 0.098427 2 O py - + Vector 11 Occ=1.000000D+00 E=-9.330640D-01 Symmetry=b2 - MO Center= -5.2D-16, -4.2D-15, 1.4D-01, r^2= 1.4D+00 + MO Center= -2.5D-16, -6.4D-15, 1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.337773 2 O s 38 -0.337773 3 O s @@ -10748,9 +11299,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 -0.255120 4 C py 19 -0.151955 2 O s 33 0.151955 3 O s 22 0.075791 2 O py 36 0.075791 3 O py 23 0.050817 2 O pz - + Vector 12 Occ=1.000000D+00 E=-7.155633D-01 Symmetry=a1 - MO Center= 7.1D-18, 1.9D-15, 1.7D+00, r^2= 1.3D+00 + MO Center= 8.2D-18, -1.2D-15, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.377342 5 C s 66 0.374203 5 C s @@ -10758,9 +11309,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 0.121882 4 C s 75 0.120818 6 H s 77 0.120818 7 H s 24 -0.113921 2 O s 38 -0.113921 3 O s 20 -0.095694 2 O s - + Vector 13 Occ=1.000000D+00 E=-5.126851D-01 Symmetry=a1 - MO Center= -3.9D-17, 3.7D-15, 1.2D+00, r^2= 2.7D+00 + MO Center= -4.3D-17, 2.8D-15, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.314097 5 C pz 48 -0.269943 4 C s @@ -10768,9 +11319,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 0.218559 3 O s 20 0.142659 2 O s 34 0.142659 3 O s 66 0.133600 5 C s 75 0.133796 6 H s 77 0.133796 7 H s - + Vector 14 Occ=1.000000D+00 E=-4.440933D-01 Symmetry=b2 - MO Center= 1.6D-30, -3.3D-15, 1.4D+00, r^2= 2.7D+00 + MO Center= 1.9D-32, 2.5D-16, 1.4D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.374725 5 C py 50 0.217249 4 C py @@ -10778,9 +11329,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 68 0.173037 5 C py 23 -0.166513 2 O pz 37 0.166513 3 O pz 24 0.162315 2 O s 38 -0.162315 3 O s 22 -0.123044 2 O py - + Vector 15 Occ=1.000000D+00 E=-4.356074D-01 Symmetry=a1 - MO Center= -2.1D-15, 9.1D-15, 5.1D-01, r^2= 2.4D+00 + MO Center= -8.5D-16, 5.2D-15, 5.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.341839 4 C pz 22 -0.304771 2 O py @@ -10788,18 +11339,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.206172 2 O s 38 0.206172 3 O s 26 -0.177510 2 O py 40 0.177510 3 O py 69 -0.127379 5 C pz 20 0.113897 2 O s - + Vector 16 Occ=1.000000D+00 E=-4.058338D-01 Symmetry=b1 - MO Center= 2.2D-15, 1.7D-14, 4.1D-01, r^2= 1.7D+00 + MO Center= 6.4D-16, 3.4D-17, 4.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.365610 4 C px 21 0.303335 2 O px 35 0.303335 3 O px 25 0.187482 2 O px 39 0.187482 3 O px 53 0.188076 4 C px - 63 0.172478 5 C px 67 0.104954 5 C px - + 63 0.172479 5 C px 67 0.104954 5 C px + Vector 17 Occ=1.000000D+00 E=-3.878793D-01 Symmetry=b2 - MO Center= -6.8D-16, -9.6D-15, 8.2D-01, r^2= 3.1D+00 + MO Center= 6.3D-17, -4.8D-15, 8.2D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.296515 4 C py 64 -0.272509 5 C py @@ -10807,9 +11358,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.193306 2 O pz 37 0.193306 3 O pz 75 0.156724 6 H s 77 -0.156724 7 H s 26 -0.151874 2 O py 40 -0.151874 3 O py - + Vector 18 Occ=1.000000D+00 E=-2.661458D-01 Symmetry=a1 - MO Center= -2.3D-16, 7.2D-15, 2.1D-01, r^2= 2.3D+00 + MO Center= -1.2D-16, 1.1D-14, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.403761 2 O pz 37 0.403761 3 O pz @@ -10817,17 +11368,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 65 0.238289 5 C pz 66 -0.232329 5 C s 6 -0.183116 1 Na s 51 -0.127324 4 C pz 69 0.109489 5 C pz 76 0.099439 6 H s - + Vector 19 Occ=1.000000D+00 E=-2.628111D-01 Symmetry=a2 - MO Center= 2.1D-15, -1.0D-14, -7.4D-04, r^2= 1.8D+00 + MO Center= -1.4D-16, 2.2D-15, -7.4D-04, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.456700 2 O px 35 -0.456700 3 O px 25 0.356721 2 O px 39 -0.356721 3 O px 56 -0.040848 4 C d -2 - + Vector 20 Occ=1.000000D+00 E=-2.420735D-01 Symmetry=b2 - MO Center= -1.1D-15, -1.0D-14, 8.2D-02, r^2= 2.1D+00 + MO Center= -5.1D-17, -1.4D-14, 8.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.334959 2 O pz 37 0.334959 3 O pz @@ -10835,9 +11386,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 0.260202 2 O py 40 0.260202 3 O py 27 -0.227282 2 O pz 41 0.227282 3 O pz 54 0.147866 4 C py 64 -0.073637 5 C py - + Vector 21 Occ=1.000000D+00 E=-2.319083D-01 Symmetry=b1 - MO Center= -5.1D-15, -7.8D-15, 1.6D+00, r^2= 1.9D+00 + MO Center= 4.9D-17, -3.1D-15, 1.6D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.550234 5 C px 67 0.469976 5 C px @@ -10845,9 +11396,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 -0.155142 2 O px 39 -0.155142 3 O px 7 -0.044547 1 Na px 59 -0.031723 4 C d 1 49 0.030961 4 C px - + Vector 22 Occ=0.000000D+00 E=-3.970878D-03 Symmetry=a1 - MO Center= -6.6D-16, 5.3D-15, -2.3D+00, r^2= 9.1D+00 + MO Center= 7.5D-15, 1.6D-15, -2.3D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.145862 1 Na s 2 -0.199172 1 Na s @@ -10855,17 +11406,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.131360 3 O s 9 -0.111792 1 Na pz 6 -0.097533 1 Na s 23 0.066684 2 O pz 37 0.066684 3 O pz 20 -0.059843 2 O s - + Vector 23 Occ=0.000000D+00 E= 2.855179D-02 Symmetry=b1 - MO Center= 1.1D-15, -2.9D-16, -2.0D+00, r^2= 1.4D+01 + MO Center= -5.6D-15, 7.7D-16, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.021910 1 Na px 49 -0.153592 4 C px 53 -0.153138 4 C px 3 -0.058850 1 Na px 67 0.053260 5 C px 7 -0.029878 1 Na px - + Vector 24 Occ=0.000000D+00 E= 2.917996D-02 Symmetry=b2 - MO Center= -1.2D-16, 2.2D-14, -2.1D+00, r^2= 1.5D+01 + MO Center= -8.1D-17, 1.1D-16, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.087728 1 Na py 24 0.113148 2 O s @@ -10873,9 +11424,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 0.053132 4 C py 26 -0.050583 2 O py 40 -0.050583 3 O py 4 -0.048695 1 Na py 20 0.048220 2 O s 22 -0.048195 2 O py - + Vector 25 Occ=0.000000D+00 E= 3.515087D-02 Symmetry=a1 - MO Center= 1.4D-15, -2.8D-14, -1.6D+00, r^2= 1.6D+01 + MO Center= -8.9D-16, -2.1D-15, -1.6D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.225025 1 Na pz 10 0.456476 1 Na s @@ -10883,9 +11434,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.234199 1 Na pz 24 -0.177009 2 O s 38 -0.177009 3 O s 55 -0.116663 4 C pz 52 -0.094918 4 C s 69 -0.094317 5 C pz - + Vector 26 Occ=0.000000D+00 E= 8.169277D-02 Symmetry=b1 - MO Center= -1.9D-14, 9.1D-16, 5.2D-01, r^2= 2.6D+00 + MO Center= 1.1D-15, 6.9D-16, 5.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.633042 4 C px 49 0.575026 4 C px @@ -10893,9 +11444,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.341002 3 O px 21 -0.298521 2 O px 35 -0.298521 3 O px 11 0.254308 1 Na px 63 -0.230484 5 C px 7 -0.154244 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.329005D-01 Symmetry=a1 - MO Center= 6.9D-15, -1.8D-15, -3.0D+00, r^2= 9.5D+00 + MO Center= -2.2D-15, 5.7D-16, -3.0D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.976549 1 Na s 10 -1.702203 1 Na s @@ -10903,9 +11454,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 66 0.124009 5 C s 76 -0.087396 6 H s 78 -0.087396 7 H s 5 0.077640 1 Na pz 23 0.074330 2 O pz 37 0.074330 3 O pz - + Vector 28 Occ=0.000000D+00 E= 1.504709D-01 Symmetry=a1 - MO Center= 4.7D-16, -2.4D-14, 2.4D+00, r^2= 4.6D+00 + MO Center= -4.4D-16, -2.2D-15, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.843736 5 C s 76 -1.413155 6 H s @@ -10913,9 +11464,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 10 0.369431 1 Na s 13 0.254963 1 Na pz 65 0.242918 5 C pz 6 -0.216209 1 Na s 62 0.176401 5 C s 61 -0.122171 5 C s - + Vector 29 Occ=0.000000D+00 E= 1.675666D-01 Symmetry=b2 - MO Center= -1.1D-16, 2.9D-14, 1.0D+00, r^2= 9.3D+00 + MO Center= 3.2D-19, -2.6D-15, 1.0D+00, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.274773 6 H s 78 -1.274773 7 H s @@ -10923,9 +11474,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.475237 1 Na py 64 0.336778 5 C py 54 -0.146494 4 C py 4 -0.131663 1 Na py 50 0.107934 4 C py 24 0.071703 2 O s - + Vector 30 Occ=0.000000D+00 E= 1.774189D-01 Symmetry=b1 - MO Center= 1.0D-14, 7.6D-17, -2.0D+00, r^2= 7.8D+00 + MO Center= 4.5D-16, 1.8D-16, -2.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.381397 1 Na px 11 -0.861004 1 Na px @@ -10933,9 +11484,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.094937 3 O px 21 -0.091147 2 O px 35 -0.091147 3 O px 53 0.059312 4 C px 63 0.040705 5 C px 49 0.028072 4 C px - + Vector 31 Occ=0.000000D+00 E= 1.997171D-01 Symmetry=b2 - MO Center= -5.2D-17, -1.4D-15, -5.6D-01, r^2= 1.1D+01 + MO Center= 1.7D-16, 5.7D-15, -5.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.180144 1 Na py 76 -1.000031 6 H s @@ -10943,9 +11494,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.704111 1 Na py 64 -0.268714 5 C py 4 -0.177757 1 Na py 24 0.162143 2 O s 38 -0.162143 3 O s 54 0.156633 4 C py - + Vector 32 Occ=0.000000D+00 E= 2.322668D-01 Symmetry=a1 - MO Center= -7.9D-15, -2.3D-15, -9.2D-01, r^2= 8.1D+00 + MO Center= -1.4D-15, -2.6D-15, -9.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.469972 1 Na pz 52 1.350204 4 C s @@ -10953,9 +11504,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.893544 1 Na s 55 0.895284 4 C pz 13 -0.719609 1 Na pz 10 -0.504822 1 Na s 24 -0.346712 2 O s 38 -0.346712 3 O s - + Vector 33 Occ=0.000000D+00 E= 2.803343D-01 Symmetry=a1 - MO Center= 5.0D-15, 6.4D-16, 8.4D-01, r^2= 5.5D+00 + MO Center= 3.5D-16, -6.5D-18, 8.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.863216 4 C s 69 1.899181 5 C pz @@ -10963,9 +11514,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.711607 1 Na pz 6 -0.434156 1 Na s 76 -0.396705 6 H s 78 -0.396705 7 H s 27 -0.358424 2 O pz 41 -0.358424 3 O pz - + Vector 34 Occ=0.000000D+00 E= 3.722149D-01 Symmetry=a1 - MO Center= 5.1D-15, 4.5D-16, -4.5D-02, r^2= 3.7D+00 + MO Center= 1.7D-16, 4.2D-16, -4.5D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.954667 4 C pz 52 -1.409978 4 C s @@ -10973,9 +11524,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 66 -1.034586 5 C s 69 1.020027 5 C pz 26 0.765697 2 O py 40 -0.765697 3 O py 51 0.422293 4 C pz 10 0.300092 1 Na s - + Vector 35 Occ=0.000000D+00 E= 3.822414D-01 Symmetry=b2 - MO Center= -1.6D-16, -2.4D-15, 6.3D-01, r^2= 4.7D+00 + MO Center= -3.0D-17, -1.6D-15, 6.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.567195 4 C py 24 1.542512 2 O s @@ -10983,16 +11534,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 76 -0.785092 6 H s 78 0.785092 7 H s 26 0.492247 2 O py 40 0.492247 3 O py 27 0.465572 2 O pz 41 -0.465572 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.137212D-01 Symmetry=a2 - MO Center= 4.9D-16, 7.8D-16, -2.0D+00, r^2= 2.8D+00 + MO Center= -4.7D-17, 3.3D-16, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.997291 1 Na d -2 21 0.096045 2 O px 35 -0.096045 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.178299D-01 Symmetry=b1 - MO Center= 5.5D-15, 2.9D-15, -1.8D+00, r^2= 3.1D+00 + MO Center= -6.8D-15, 3.3D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.963555 1 Na d 1 53 -0.248462 4 C px @@ -11000,9 +11551,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 0.138537 3 O px 25 0.099916 2 O px 39 0.099916 3 O px 67 0.073451 5 C px 63 -0.035381 5 C px 31 -0.029129 2 O d 1 - + Vector 38 Occ=0.000000D+00 E= 4.205287D-01 Symmetry=a1 - MO Center= -1.3D-15, -1.2D-14, -1.6D+00, r^2= 4.1D+00 + MO Center= 7.8D-15, -8.3D-15, -1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.922970 1 Na d 2 55 0.742053 4 C pz @@ -11010,9 +11561,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.326430 2 O s 38 0.326430 3 O s 51 0.255449 4 C pz 16 0.248025 1 Na d 0 26 0.242934 2 O py 40 -0.242934 3 O py - + Vector 39 Occ=0.000000D+00 E= 5.382642D-01 Symmetry=b1 - MO Center= 1.1D-15, 1.6D-16, 1.9D+00, r^2= 2.5D+00 + MO Center= 7.6D-17, 2.0D-17, 1.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -1.015379 5 C px 63 0.981266 5 C px @@ -11020,9 +11571,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 0.149195 1 Na px 17 -0.090176 1 Na d 1 7 -0.061905 1 Na px 21 0.047861 2 O px 35 0.047861 3 O px 73 0.027772 5 C d 1 - + Vector 40 Occ=0.000000D+00 E= 5.399019D-01 Symmetry=b2 - MO Center= -2.7D-17, -1.6D-14, -1.5D+00, r^2= 4.2D+00 + MO Center= -1.2D-17, -1.5D-14, -1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.171490 1 Na d -1 54 -0.980530 4 C py @@ -11030,9 +11581,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.408349 3 O pz 23 -0.244368 2 O pz 37 0.244368 3 O pz 24 -0.229049 2 O s 38 0.229049 3 O s 76 0.221018 6 H s - + Vector 41 Occ=0.000000D+00 E= 5.645347D-01 Symmetry=a1 - MO Center= 1.6D-16, 3.7D-14, -9.5D-01, r^2= 5.0D+00 + MO Center= -2.9D-16, 3.5D-14, -9.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.092188 1 Na d 0 9 0.989082 1 Na pz @@ -11040,9 +11591,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 0.627610 4 C pz 48 -0.415032 4 C s 52 0.372272 4 C s 18 -0.367970 1 Na d 2 66 -0.328065 5 C s 27 0.290149 2 O pz - + Vector 42 Occ=0.000000D+00 E= 5.838733D-01 Symmetry=a1 - MO Center= -2.5D-15, 7.7D-15, 1.7D+00, r^2= 3.0D+00 + MO Center= 2.5D-17, 5.7D-15, 1.7D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.450776 5 C pz 52 1.091754 4 C s @@ -11050,9 +11601,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 0.602060 4 C pz 75 -0.293610 6 H s 77 -0.293610 7 H s 16 -0.270093 1 Na d 0 66 -0.219719 5 C s 76 -0.150442 6 H s - + Vector 43 Occ=0.000000D+00 E= 6.401190D-01 Symmetry=b2 - MO Center= -2.0D-16, 1.9D-14, 6.2D-01, r^2= 1.7D+00 + MO Center= 3.3D-17, 1.8D-14, 6.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.168905 4 C py 50 -1.045858 4 C py @@ -11060,9 +11611,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 68 0.269760 5 C py 22 -0.251668 2 O py 36 -0.251668 3 O py 76 0.216134 6 H s 78 -0.216134 7 H s 57 -0.130733 4 C d -1 - + Vector 44 Occ=0.000000D+00 E= 6.642730D-01 Symmetry=b1 - MO Center= -6.8D-15, -5.1D-16, 7.7D-01, r^2= 3.3D+00 + MO Center= -3.1D-16, -5.0D-16, 7.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.650902 4 C px 49 -0.916245 4 C px @@ -11070,9 +11621,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 0.374844 1 Na d 1 25 -0.204308 2 O px 39 -0.204308 3 O px 7 -0.172808 1 Na px 28 -0.050434 2 O d -2 42 0.050434 3 O d -2 - + Vector 45 Occ=0.000000D+00 E= 6.871182D-01 Symmetry=a1 - MO Center= 6.0D-15, -2.6D-14, 1.3D+00, r^2= 3.2D+00 + MO Center= 1.4D-16, -2.6D-14, 1.3D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.324840 4 C s 66 0.990823 5 C s @@ -11080,9 +11631,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 75 -0.428480 6 H s 77 -0.428480 7 H s 65 0.313409 5 C pz 10 -0.272217 1 Na s 16 -0.268361 1 Na d 0 13 -0.251520 1 Na pz - + Vector 46 Occ=0.000000D+00 E= 8.303214D-01 Symmetry=b2 - MO Center= 6.7D-17, 4.4D-15, 2.0D+00, r^2= 3.1D+00 + MO Center= -6.9D-17, 2.4D-14, 2.0D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.584054 5 C py 54 -2.567999 4 C py @@ -11090,9 +11641,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 64 -1.149584 5 C py 24 -1.133914 2 O s 38 1.133914 3 O s 27 -0.409416 2 O pz 41 0.409416 3 O pz 26 -0.333509 2 O py - + Vector 47 Occ=0.000000D+00 E= 8.968242D-01 Symmetry=a1 - MO Center= -2.5D-15, 4.4D-15, 6.3D-01, r^2= 4.4D+00 + MO Center= 1.2D-16, 8.5D-15, 6.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.629411 4 C s 55 -2.099362 4 C pz @@ -11100,9 +11651,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 -1.092695 2 O s 38 -1.092695 3 O s 6 -0.984509 1 Na s 66 0.785847 5 C s 16 -0.780251 1 Na d 0 76 -0.646710 6 H s - + Vector 48 Occ=0.000000D+00 E= 9.363736D-01 Symmetry=a1 - MO Center= 1.1D-15, -4.2D-15, 1.4D+00, r^2= 4.9D+00 + MO Center= -5.0D-18, -1.0D-12, 1.4D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 3.152544 4 C pz 69 1.427732 5 C pz @@ -11110,9 +11661,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 62 -1.091451 5 C s 9 1.021789 1 Na pz 6 0.901976 1 Na s 16 0.694693 1 Na d 0 24 0.653172 2 O s 38 0.653172 3 O s - + Vector 49 Occ=0.000000D+00 E= 9.394650D-01 Symmetry=b2 - MO Center= 3.1D-15, -1.4D-13, 7.5D-01, r^2= 5.0D+00 + MO Center= 4.8D-17, 9.8D-13, 7.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.816868 4 C py 26 0.907994 2 O py @@ -11120,28 +11671,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.814038 3 O s 68 -0.726655 5 C py 75 -0.546591 6 H s 77 0.546591 7 H s 27 0.499592 2 O pz 41 -0.499592 3 O pz - + Vector 50 Occ=0.000000D+00 E= 9.562920D-01 Symmetry=a1 - MO Center= 1.7D-15, 1.8D-13, 1.3D-01, r^2= 4.3D+00 + MO Center= 2.9D-18, 2.3D-14, 1.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.500703 4 C s 66 -2.191251 5 C s 26 -1.052419 2 O py 40 1.052419 3 O py - 62 0.729495 5 C s 55 0.587470 4 C pz + 62 0.729494 5 C s 55 0.587470 4 C pz 22 0.575383 2 O py 36 -0.575383 3 O py - 69 0.524757 5 C pz 24 -0.480775 2 O s - + 69 0.524757 5 C pz 24 -0.480774 2 O s + Vector 51 Occ=0.000000D+00 E= 9.841418D-01 Symmetry=a2 - MO Center= -3.1D-15, -6.9D-16, -2.2D-02, r^2= 2.7D+00 + MO Center= 2.1D-17, -1.4D-14, -2.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.804431 2 O px 39 -0.804431 3 O px 21 -0.676849 2 O px 35 0.676849 3 O px 14 0.219376 1 Na d -2 70 -0.050480 5 C d -2 28 -0.031554 2 O d -2 42 -0.031554 3 O d -2 - + Vector 52 Occ=0.000000D+00 E= 1.077833D+00 Symmetry=b2 - MO Center= 9.0D-17, -1.3D-14, 8.8D-01, r^2= 3.7D+00 + MO Center= -3.3D-17, 8.9D-14, 8.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.302613 4 C py 68 -1.683010 5 C py @@ -11149,9 +11700,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 75 -0.603063 6 H s 77 0.603063 7 H s 26 -0.489433 2 O py 40 -0.489433 3 O py 22 0.409407 2 O py 36 0.409407 3 O py - + Vector 53 Occ=0.000000D+00 E= 1.091127D+00 Symmetry=a1 - MO Center= -2.3D-16, -2.4D-14, 1.2D+00, r^2= 3.9D+00 + MO Center= -1.1D-16, -8.6D-14, 1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 6.385968 5 C s 55 -4.903945 4 C pz @@ -11159,9 +11710,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 62 -1.454972 5 C s 48 1.040248 4 C s 9 -0.883881 1 Na pz 6 -0.819924 1 Na s 26 -0.729917 2 O py 40 0.729917 3 O py - + Vector 54 Occ=0.000000D+00 E= 1.109791D+00 Symmetry=b1 - MO Center= -5.9D-17, 2.2D-15, -3.2D-02, r^2= 3.1D+00 + MO Center= 5.1D-17, 1.6D-14, -3.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.059817 2 O px 39 1.059817 3 O px @@ -11169,9 +11720,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -0.662253 3 O px 17 0.266192 1 Na d 1 7 -0.205048 1 Na px 67 0.143788 5 C px 49 0.108762 4 C px 73 -0.065354 5 C d 1 - + Vector 55 Occ=0.000000D+00 E= 1.177833D+00 Symmetry=a1 - MO Center= -2.9D-18, -1.8D-14, 1.6D-01, r^2= 3.5D+00 + MO Center= 1.7D-17, -1.2D-14, 1.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.970068 4 C s 27 -1.263245 2 O pz @@ -11179,9 +11730,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.817479 1 Na pz 24 -0.674504 2 O s 38 -0.674504 3 O s 23 0.602513 2 O pz 37 0.602513 3 O pz 26 -0.411985 2 O py - + Vector 56 Occ=0.000000D+00 E= 1.326729D+00 Symmetry=b2 - MO Center= -6.0D-17, 1.6D-14, -1.4D-01, r^2= 3.8D+00 + MO Center= -7.5D-17, 8.5D-15, -1.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.438956 2 O pz 41 -1.438956 3 O pz @@ -11189,9 +11740,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 -0.685075 1 Na d -1 23 -0.651068 2 O pz 37 0.651068 3 O pz 68 0.535075 5 C py 24 0.451833 2 O s 38 -0.451833 3 O s - + Vector 57 Occ=0.000000D+00 E= 1.375084D+00 Symmetry=b1 - MO Center= 7.0D-17, 7.1D-14, 9.7D-01, r^2= 1.6D+00 + MO Center= 5.8D-17, 7.3D-14, 9.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.605960 4 C d 1 73 -0.537156 5 C d 1 @@ -11199,9 +11750,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 -0.226679 3 O d -2 25 -0.125306 2 O px 39 -0.125306 3 O px 17 0.122202 1 Na d 1 63 0.114639 5 C px 49 -0.102268 4 C px - + Vector 58 Occ=0.000000D+00 E= 1.441581D+00 Symmetry=a2 - MO Center= -5.2D-18, -1.1D-14, 4.1D-01, r^2= 1.6D+00 + MO Center= 5.7D-17, -1.4D-14, 4.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.596055 4 C d -2 28 -0.285390 2 O d -2 @@ -11209,9 +11760,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 0.257032 2 O d 1 45 -0.257032 3 O d 1 25 0.142232 2 O px 39 -0.142232 3 O px 14 0.087499 1 Na d -2 21 0.047334 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.652244D+00 Symmetry=a2 - MO Center= 6.6D-17, 5.9D-15, 1.9D+00, r^2= 1.0D+00 + MO Center= 1.2D-16, 6.0D-15, 1.9D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.954526 5 C d -2 28 0.139050 2 O d -2 @@ -11219,9 +11770,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.102598 2 O d 1 45 0.102598 3 O d 1 21 -0.057127 2 O px 35 0.057127 3 O px 25 0.038546 2 O px 39 -0.038546 3 O px - + Vector 60 Occ=0.000000D+00 E= 1.726703D+00 Symmetry=a1 - MO Center= 1.3D-16, -3.1D-14, -1.2D-01, r^2= 3.0D+00 + MO Center= 1.2D-16, -1.2D-14, -1.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.343653 2 O s 38 2.343653 3 O s @@ -11229,9 +11780,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 -1.058597 3 O s 9 -0.890400 1 Na pz 26 0.859748 2 O py 40 -0.859748 3 O py 6 -0.843460 1 Na s 66 -0.674473 5 C s - + Vector 61 Occ=0.000000D+00 E= 1.765555D+00 Symmetry=a1 - MO Center= -1.6D-17, 6.4D-14, 6.0D-01, r^2= 2.1D+00 + MO Center= -2.2D-17, 7.4D-14, 6.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.609006 4 C s 24 -1.184700 2 O s @@ -11239,9 +11790,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 0.687347 4 C pz 20 0.582788 2 O s 34 0.582788 3 O s 48 -0.566822 4 C s 26 -0.409594 2 O py 40 0.409594 3 O py - + Vector 62 Occ=0.000000D+00 E= 1.833157D+00 Symmetry=b2 - MO Center= -4.0D-17, 2.2D-13, 1.4D-01, r^2= 2.0D+00 + MO Center= 6.3D-17, 2.2D-13, 1.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.561714 2 O d 0 44 -0.561714 3 O d 0 @@ -11249,9 +11800,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 0.275158 2 O py 36 0.275158 3 O py 15 0.265729 1 Na d -1 24 0.248582 2 O s 38 -0.248582 3 O s 8 0.235137 1 Na py - + Vector 63 Occ=0.000000D+00 E= 1.857341D+00 Symmetry=a2 - MO Center= 8.4D-16, 1.8D-11, -5.0D-02, r^2= 1.9D+00 + MO Center= 8.8D-16, 1.8D-11, -5.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.545958 2 O d 1 45 -0.545958 3 O d 1 @@ -11259,9 +11810,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 0.116632 1 Na d -2 25 0.081778 2 O px 39 -0.081778 3 O px 21 -0.053443 2 O px 35 0.053443 3 O px - + Vector 64 Occ=0.000000D+00 E= 1.859633D+00 Symmetry=b1 - MO Center= -1.3D-17, -1.8D-11, 2.9D-01, r^2= 2.4D+00 + MO Center= -1.5D-17, -1.8D-11, 2.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.592289 2 O d 1 45 0.592289 3 O d 1 @@ -11269,9 +11820,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 -0.242573 3 O d -2 17 0.195937 1 Na d 1 59 0.146707 4 C d 1 67 0.143272 5 C px 7 -0.129437 1 Na px 53 -0.129983 4 C px - + Vector 65 Occ=0.000000D+00 E= 1.896712D+00 Symmetry=b2 - MO Center= -8.1D-16, 9.0D-14, 7.8D-02, r^2= 2.5D+00 + MO Center= -7.7D-16, 3.0D-14, 7.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.371701 4 C py 24 3.193820 2 O s @@ -11279,19 +11830,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -1.135444 2 O s 34 1.135444 3 O s 26 0.739738 2 O py 40 0.739738 3 O py 76 -0.523571 6 H s 78 0.523571 7 H s - + Vector 66 Occ=0.000000D+00 E= 1.944419D+00 Symmetry=a1 - MO Center= 1.0D-16, -1.6D-13, 4.3D-01, r^2= 2.5D+00 + MO Center= 1.2D-16, -1.0D-13, 4.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.307451 4 C pz 52 -1.886985 4 C s 24 1.062276 2 O s 38 1.062276 3 O s - 66 -1.018980 5 C s 9 0.781060 1 Na pz + 66 -1.018981 5 C s 9 0.781060 1 Na pz 6 0.727639 1 Na s 26 0.530942 2 O py 40 -0.530942 3 O py 60 0.491228 4 C d 2 - + Vector 67 Occ=0.000000D+00 E= 1.996301D+00 Symmetry=b2 - MO Center= -6.2D-17, 1.1D-13, 3.3D-01, r^2= 2.3D+00 + MO Center= 9.8D-18, 9.3D-14, 3.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.303842 4 C py 24 1.449036 2 O s @@ -11299,9 +11850,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 27 0.616018 2 O pz 41 -0.616018 3 O pz 32 0.462659 2 O d 2 46 -0.462659 3 O d 2 71 0.419869 5 C d -1 57 -0.416106 4 C d -1 - + Vector 68 Occ=0.000000D+00 E= 2.034339D+00 Symmetry=a1 - MO Center= 7.3D-17, -2.3D-13, 1.2D+00, r^2= 2.4D+00 + MO Center= 7.7D-17, -2.5D-13, 1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.530156 5 C s 55 -0.817421 4 C pz @@ -11309,9 +11860,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.534308 3 O s 62 -0.445704 5 C s 69 -0.427956 5 C pz 75 -0.425507 6 H s 77 -0.425507 7 H s 30 -0.317783 2 O d 0 - + Vector 69 Occ=0.000000D+00 E= 2.069084D+00 Symmetry=b1 - MO Center= 2.4D-17, -2.7D-14, 8.0D-01, r^2= 2.3D+00 + MO Center= 2.3D-17, -2.6D-14, 8.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.672783 5 C d 1 53 -0.590468 4 C px @@ -11319,9 +11870,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 0.388791 2 O d -2 42 -0.388791 3 O d -2 25 0.311765 2 O px 39 0.311765 3 O px 67 0.271686 5 C px 49 -0.235515 4 C px - + Vector 70 Occ=0.000000D+00 E= 2.115786D+00 Symmetry=b2 - MO Center= -3.0D-17, 2.8D-14, 1.4D+00, r^2= 2.4D+00 + MO Center= -2.7D-17, 2.9D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.096684 4 C py 24 1.565382 2 O s @@ -11329,9 +11880,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 71 -0.758217 5 C d -1 75 -0.640696 6 H s 77 0.640696 7 H s 20 -0.503646 2 O s 34 0.503646 3 O s 27 0.476030 2 O pz - + Vector 71 Occ=0.000000D+00 E= 2.184387D+00 Symmetry=a1 - MO Center= 7.5D-17, -6.3D-14, 1.2D+00, r^2= 2.0D+00 + MO Center= 6.6D-17, -6.3D-14, 1.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.329461 4 C pz 69 0.792309 5 C pz @@ -11339,9 +11890,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.570391 2 O s 38 0.570391 3 O s 74 -0.571194 5 C d 2 60 0.515092 4 C d 2 48 0.356904 4 C s 51 0.332283 4 C pz - + Vector 72 Occ=0.000000D+00 E= 2.453439D+00 Symmetry=a1 - MO Center= 3.0D-16, -6.6D-15, 1.2D+00, r^2= 1.8D+00 + MO Center= 3.0D-16, -3.9D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.018882 5 C s 52 -2.502242 4 C s @@ -11349,9 +11900,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 72 0.851296 5 C d 0 60 0.627182 4 C d 2 58 -0.521153 4 C d 0 48 0.449571 4 C s 51 -0.386590 4 C pz 65 -0.349801 5 C pz - + Vector 73 Occ=0.000000D+00 E= 2.494612D+00 Symmetry=b1 - MO Center= -2.1D-16, -3.2D-14, 4.7D-01, r^2= 1.7D+00 + MO Center= -2.1D-16, -3.6D-14, 4.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.890675 4 C d 1 28 -0.596830 2 O d -2 @@ -11359,28 +11910,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 -0.294825 2 O px 39 -0.294825 3 O px 53 0.229076 4 C px 49 0.192767 4 C px 17 -0.070858 1 Na d 1 7 0.061651 1 Na px - + Vector 74 Occ=0.000000D+00 E= 2.662358D+00 Symmetry=a2 - MO Center= 2.4D-16, -6.1D-15, 3.1D-01, r^2= 1.6D+00 + MO Center= 8.2D-17, -1.2D-15, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.035021 4 C d -2 28 0.546067 2 O d -2 42 0.546067 3 O d -2 31 -0.423194 2 O d 1 45 0.423194 3 O d 1 25 0.251820 2 O px 39 -0.251820 3 O px 70 -0.106984 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.806380D+00 Symmetry=b2 - MO Center= -2.4D-17, 9.8D-14, 5.4D-01, r^2= 2.1D+00 + MO Center= -2.1D-17, 6.4D-14, 5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.274816 2 O s 38 -2.274816 3 O s - 54 2.107538 4 C py 27 0.913205 2 O pz - 41 -0.913205 3 O pz 50 0.856237 4 C py + 54 2.107538 4 C py 27 0.913204 2 O pz + 41 -0.913204 3 O pz 50 0.856237 4 C py 20 -0.833547 2 O s 34 0.833547 3 O s 26 0.811580 2 O py 40 0.811580 3 O py - + Vector 76 Occ=0.000000D+00 E= 2.937565D+00 Symmetry=a1 - MO Center= -1.5D-18, -2.6D-13, 1.7D-01, r^2= 2.2D+00 + MO Center= -2.9D-18, -4.2D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -2.615819 4 C s 24 2.486306 2 O s @@ -11388,9 +11939,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 1.434890 2 O py 40 -1.434890 3 O py 48 -1.355983 4 C s 32 -0.716905 2 O d 2 46 -0.716905 3 O d 2 20 -0.711286 2 O s - + Vector 77 Occ=0.000000D+00 E= 3.004003D+00 Symmetry=b2 - MO Center= 6.5D-17, 8.5D-14, 4.8D-01, r^2= 2.1D+00 + MO Center= 6.2D-17, 2.7D-13, 4.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.905144 2 O s 38 -1.905144 3 O s @@ -11398,9 +11949,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 1.127375 4 C py 26 0.920936 2 O py 40 0.920936 3 O py 32 -0.612208 2 O d 2 46 0.612208 3 O d 2 68 -0.588281 5 C py - + Vector 78 Occ=0.000000D+00 E= 3.110866D+00 Symmetry=a1 - MO Center= -3.1D-17, 4.6D-14, 3.6D-01, r^2= 1.8D+00 + MO Center= -3.0D-17, 4.8D-14, 3.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.094232 4 C s 58 -0.992593 4 C d 0 @@ -11408,69 +11959,69 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.792307 3 O s 29 -0.744104 2 O d -1 43 0.744104 3 O d -1 27 -0.627272 2 O pz 41 -0.627272 3 O pz 48 0.606110 4 C s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-3.844327D+01 Symmetry=a1 - MO Center= -1.4D-23, -3.5D-21, -2.0D+00, r^2= 7.7D-03 + MO Center= -1.4D-23, -4.7D-21, -2.0D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997729 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909264D+01 Symmetry=b2 - MO Center= -2.6D-35, 1.1D-16, -1.2D-02, r^2= 1.3D+00 + MO Center= 2.5D-17, -1.0D-10, -1.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703723 2 O s 33 -0.703723 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909257D+01 Symmetry=a1 - MO Center= -3.2D-21, -2.0D-16, -1.2D-02, r^2= 1.3D+00 + MO Center= -1.0D-20, 1.0D-10, -1.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703687 2 O s 33 0.703687 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027808D+01 Symmetry=a1 - MO Center= 2.6D-20, -1.3D-17, 5.9D-01, r^2= 2.8D-02 + MO Center= 4.9D-21, -2.4D-17, 5.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995124 4 C s 48 0.036670 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.018256D+01 Symmetry=a1 - MO Center= 5.9D-21, 5.2D-19, 2.1D+00, r^2= 2.8D-02 + MO Center= 9.4D-21, 2.8D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.995206 5 C s 62 0.033857 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.181147D+00 Symmetry=a1 - MO Center= 4.6D-18, 1.0D-18, -2.0D+00, r^2= 2.1D-01 + MO Center= 4.1D-17, 2.5D-19, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026753 1 Na s 1 -0.246123 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.114117D+00 Symmetry=a1 - MO Center= 2.7D-15, -3.5D-16, -1.9D+00, r^2= 3.4D-01 + MO Center= -9.4D-15, -1.3D-15, -1.9D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.983001 1 Na pz 24 0.041894 2 O s 38 0.041894 3 O s 20 0.036824 2 O s 34 0.036824 3 O s 48 0.029826 4 C s - + Vector 8 Occ=1.000000D+00 E=-1.113875D+00 Symmetry=b1 - MO Center= -2.7D-15, 2.7D-18, -2.0D+00, r^2= 2.4D-01 + MO Center= 9.1D-15, 1.8D-17, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.996024 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.112940D+00 Symmetry=b2 - MO Center= -7.9D-18, 2.3D-16, -2.0D+00, r^2= 2.4D-01 + MO Center= 2.3D-17, 1.0D-15, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.994913 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.020467D+00 Symmetry=a1 - MO Center= -6.7D-17, -1.5D-14, 1.3D-01, r^2= 1.2D+00 + MO Center= -1.5D-18, -2.2D-15, 1.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.278563 2 O s 34 0.278563 3 O s @@ -11478,9 +12029,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 0.258553 4 C s 5 -0.157646 1 Na pz 47 -0.134075 4 C s 19 -0.129166 2 O s 33 -0.129166 3 O s 22 0.099231 2 O py - + Vector 11 Occ=1.000000D+00 E=-9.283931D-01 Symmetry=b2 - MO Center= -1.2D-16, 1.3D-14, 1.4D-01, r^2= 1.4D+00 + MO Center= -1.0D-16, 2.3D-15, 1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.336318 2 O s 38 -0.336318 3 O s @@ -11488,9 +12039,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 -0.257952 4 C py 19 -0.151495 2 O s 33 0.151495 3 O s 22 0.076296 2 O py 36 0.076296 3 O py 23 0.051626 2 O pz - + Vector 12 Occ=1.000000D+00 E=-6.829305D-01 Symmetry=a1 - MO Center= 2.7D-16, -9.2D-16, 1.7D+00, r^2= 1.4D+00 + MO Center= -1.9D-19, 6.7D-16, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.356643 5 C s 66 0.309989 5 C s @@ -11498,9 +12049,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 0.141441 4 C s 75 0.126653 6 H s 77 0.126653 7 H s 24 -0.118842 2 O s 38 -0.118842 3 O s 52 0.107295 4 C s - + Vector 13 Occ=1.000000D+00 E=-5.046429D-01 Symmetry=a1 - MO Center= -6.1D-17, 1.7D-15, 1.2D+00, r^2= 2.8D+00 + MO Center= 1.4D-17, 2.6D-15, 1.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.294044 5 C pz 48 0.270412 4 C s @@ -11508,9 +12059,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.223739 3 O s 20 -0.143629 2 O s 34 -0.143629 3 O s 75 -0.143757 6 H s 77 -0.143757 7 H s 22 0.141044 2 O py - + Vector 14 Occ=1.000000D+00 E=-4.373303D-01 Symmetry=b2 - MO Center= 1.2D-16, -6.1D-15, 1.3D+00, r^2= 2.8D+00 + MO Center= 4.4D-31, -9.9D-16, 1.3D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.347267 5 C py 50 0.233857 4 C py @@ -11518,9 +12069,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.178010 2 O pz 37 0.178010 3 O pz 24 0.175350 2 O s 38 -0.175350 3 O s 68 0.148309 5 C py 22 -0.135879 2 O py - + Vector 15 Occ=1.000000D+00 E=-4.317876D-01 Symmetry=a1 - MO Center= -1.5D-16, 1.3D-14, 5.6D-01, r^2= 2.4D+00 + MO Center= 5.0D-16, -1.5D-15, 5.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.348814 4 C pz 22 -0.299338 2 O py @@ -11528,18 +12079,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.201010 2 O s 38 0.201010 3 O s 26 -0.175297 2 O py 40 0.175297 3 O py 69 -0.126362 5 C pz 20 0.109475 2 O s - + Vector 16 Occ=1.000000D+00 E=-3.917305D-01 Symmetry=b1 - MO Center= 5.1D-17, 3.2D-15, 3.0D-01, r^2= 1.6D+00 + MO Center= -7.3D-16, 2.6D-15, 3.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.382702 4 C px 21 0.310412 2 O px 35 0.310412 3 O px 53 0.207066 4 C px 25 0.194621 2 O px 39 0.194621 3 O px 63 0.089145 5 C px 67 0.049833 5 C px - + Vector 17 Occ=1.000000D+00 E=-3.839998D-01 Symmetry=b2 - MO Center= 2.2D-16, -9.9D-16, 9.6D-01, r^2= 3.2D+00 + MO Center= 1.1D-16, 1.3D-15, 9.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.284132 4 C py 64 -0.283201 5 C py @@ -11547,9 +12098,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.181878 2 O pz 37 0.181878 3 O pz 75 0.173121 6 H s 76 0.172716 6 H s 77 -0.173121 7 H s 78 -0.172716 7 H s - + Vector 18 Occ=1.000000D+00 E=-2.606779D-01 Symmetry=a1 - MO Center= 8.2D-17, 2.1D-14, 2.0D-01, r^2= 2.3D+00 + MO Center= -9.4D-17, 2.0D-14, 2.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.403349 2 O pz 37 0.403349 3 O pz @@ -11557,17 +12108,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 65 0.234504 5 C pz 66 -0.220840 5 C s 6 -0.188183 1 Na s 51 -0.144794 4 C pz 9 -0.101686 1 Na pz 69 0.101004 5 C pz - + Vector 19 Occ=1.000000D+00 E=-2.472172D-01 Symmetry=a2 - MO Center= -6.0D-16, -7.4D-15, -3.0D-04, r^2= 1.8D+00 + MO Center= -7.1D-16, -3.6D-15, -3.0D-04, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.451794 2 O px 35 -0.451794 3 O px 25 0.361686 2 O px 39 -0.361686 3 O px 56 -0.042228 4 C d -2 - + Vector 20 Occ=1.000000D+00 E=-2.398797D-01 Symmetry=b2 - MO Center= 4.2D-16, -2.7D-14, 8.5D-02, r^2= 2.1D+00 + MO Center= 3.9D-16, -2.3D-14, 8.5D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.334043 2 O pz 37 0.334043 3 O pz @@ -11575,9 +12126,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 0.260513 2 O py 40 0.260513 3 O py 27 -0.227374 2 O pz 41 0.227374 3 O pz 54 0.147717 4 C py 8 -0.072623 1 Na py - + Vector 21 Occ=0.000000D+00 E=-9.026915D-02 Symmetry=b1 - MO Center= 5.3D-16, 1.7D-15, 1.5D+00, r^2= 2.1D+00 + MO Center= -1.2D-17, -1.5D-16, 1.5D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.490257 5 C px 63 0.451858 5 C px @@ -11585,9 +12136,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 -0.184205 2 O px 39 -0.184205 3 O px 49 0.161623 4 C px 53 0.099643 4 C px 7 -0.080926 1 Na px 59 -0.034779 4 C d 1 - + Vector 22 Occ=0.000000D+00 E=-3.636246D-03 Symmetry=a1 - MO Center= -2.4D-15, -6.2D-16, -2.3D+00, r^2= 9.0D+00 + MO Center= 7.7D-15, 1.2D-15, -2.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.145764 1 Na s 2 -0.198848 1 Na s @@ -11595,18 +12146,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.130128 3 O s 9 -0.113109 1 Na pz 6 -0.098940 1 Na s 23 0.069198 2 O pz 37 0.069198 3 O pz 20 -0.058647 2 O s - + Vector 23 Occ=0.000000D+00 E= 2.889941D-02 Symmetry=b1 - MO Center= -2.0D-15, 4.7D-16, -2.0D+00, r^2= 1.4D+01 + MO Center= -2.0D-15, 2.3D-16, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.031574 1 Na px 49 -0.130583 4 C px 53 -0.127297 4 C px 67 0.058510 5 C px 3 -0.057410 1 Na px 7 -0.039354 1 Na px 63 0.026156 5 C px - + Vector 24 Occ=0.000000D+00 E= 2.924349D-02 Symmetry=b2 - MO Center= 6.6D-17, 7.4D-16, -2.1D+00, r^2= 1.5D+01 + MO Center= -3.6D-16, 1.0D-14, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.087793 1 Na py 24 0.113459 2 O s @@ -11614,9 +12165,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 0.053384 4 C py 26 -0.050997 2 O py 40 -0.050997 3 O py 4 -0.048679 1 Na py 20 0.048233 2 O s 22 -0.048274 2 O py - + Vector 25 Occ=0.000000D+00 E= 3.584246D-02 Symmetry=a1 - MO Center= 8.3D-15, 6.9D-16, -1.6D+00, r^2= 1.6D+01 + MO Center= -4.3D-15, -9.3D-15, -1.6D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.229653 1 Na pz 10 0.470855 1 Na s @@ -11624,9 +12175,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.235055 1 Na pz 24 -0.179864 2 O s 38 -0.179864 3 O s 55 -0.115317 4 C pz 52 -0.091470 4 C s 69 -0.086018 5 C pz - + Vector 26 Occ=0.000000D+00 E= 1.046488D-01 Symmetry=b1 - MO Center= -7.1D-15, 1.8D-15, 7.6D-01, r^2= 2.7D+00 + MO Center= -3.9D-16, 8.5D-16, 7.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.621955 4 C px 49 0.559137 4 C px @@ -11634,9 +12185,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.328145 3 O px 21 -0.276472 2 O px 35 -0.276472 3 O px 63 -0.269248 5 C px 11 0.218876 1 Na px 7 -0.140818 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.329784D-01 Symmetry=a1 - MO Center= 2.3D-14, 8.5D-16, -3.0D+00, r^2= 9.4D+00 + MO Center= 1.5D-15, 5.8D-17, -3.0D+00, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.976455 1 Na s 10 -1.705723 1 Na s @@ -11644,19 +12195,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 66 0.108967 5 C s 5 0.078520 1 Na pz 23 0.073936 2 O pz 37 0.073936 3 O pz 27 0.073407 2 O pz 41 0.073407 3 O pz - + Vector 28 Occ=0.000000D+00 E= 1.618949D-01 Symmetry=a1 - MO Center= 3.2D-15, -2.0D-14, 2.4D+00, r^2= 4.6D+00 + MO Center= 1.1D-16, -7.1D-17, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.755176 5 C s 76 -1.438952 6 H s 78 -1.438952 7 H s 69 0.812740 5 C pz 10 0.309771 1 Na s 65 0.258247 5 C pz - 13 0.213308 1 Na pz 62 0.175634 5 C s + 13 0.213307 1 Na pz 62 0.175634 5 C s 9 0.148022 1 Na pz 6 -0.138033 1 Na s - + Vector 29 Occ=0.000000D+00 E= 1.704837D-01 Symmetry=b2 - MO Center= -2.4D-16, 1.0D-14, 6.5D-01, r^2= 1.0D+01 + MO Center= -4.6D-18, 5.5D-16, 6.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.199889 6 H s 78 -1.199889 7 H s @@ -11664,9 +12215,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.529045 1 Na py 64 0.315431 5 C py 4 -0.144918 1 Na py 54 -0.135837 4 C py 50 0.109095 4 C py 24 0.084250 2 O s - + Vector 30 Occ=0.000000D+00 E= 1.781032D-01 Symmetry=b1 - MO Center= -2.4D-14, 1.2D-15, -2.0D+00, r^2= 7.8D+00 + MO Center= -3.3D-15, 5.4D-16, -2.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.382154 1 Na px 11 -0.861051 1 Na px @@ -11674,9 +12225,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.097252 3 O px 21 -0.092484 2 O px 35 -0.092484 3 O px 53 0.054851 4 C px 63 0.041346 5 C px 49 0.026880 4 C px - + Vector 31 Occ=0.000000D+00 E= 2.018150D-01 Symmetry=b2 - MO Center= 1.6D-17, 9.5D-15, -2.1D-01, r^2= 1.1D+01 + MO Center= -4.3D-16, 2.5D-15, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.112095 1 Na py 76 -1.099902 6 H s @@ -11684,9 +12235,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.664399 1 Na py 64 -0.293214 5 C py 4 -0.167052 1 Na py 54 0.166539 4 C py 24 0.154978 2 O s 38 -0.154978 3 O s - + Vector 32 Occ=0.000000D+00 E= 2.366922D-01 Symmetry=a1 - MO Center= 1.8D-15, -7.5D-15, -1.1D+00, r^2= 8.1D+00 + MO Center= 4.1D-16, -7.6D-15, -1.1D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.517673 1 Na pz 66 -1.186079 5 C s @@ -11694,9 +12245,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 0.768122 4 C pz 13 -0.761825 1 Na pz 69 0.733973 5 C pz 10 -0.547575 1 Na s 24 -0.336382 2 O s 38 -0.336382 3 O s - + Vector 33 Occ=0.000000D+00 E= 2.869682D-01 Symmetry=a1 - MO Center= -3.5D-17, -1.4D-16, 1.1D+00, r^2= 4.8D+00 + MO Center= 2.0D-17, -1.7D-16, 1.1D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.056067 4 C s 69 1.959480 5 C pz @@ -11704,9 +12255,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.582398 1 Na pz 27 -0.357805 2 O pz 41 -0.357805 3 O pz 6 -0.340356 1 Na s 76 -0.326697 6 H s 78 -0.326697 7 H s - + Vector 34 Occ=0.000000D+00 E= 3.730596D-01 Symmetry=a1 - MO Center= -1.2D-16, 1.1D-15, -3.1D-02, r^2= 3.8D+00 + MO Center= -1.4D-16, -4.3D-16, -3.1D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.987879 4 C pz 52 -1.330310 4 C s @@ -11714,9 +12265,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 1.022811 2 O s 38 1.022811 3 O s 26 0.759553 2 O py 40 -0.759553 3 O py 51 0.423752 4 C pz 10 0.293816 1 Na s - + Vector 35 Occ=0.000000D+00 E= 3.832884D-01 Symmetry=b2 - MO Center= -9.6D-17, -1.5D-15, 6.4D-01, r^2= 4.7D+00 + MO Center= -1.4D-16, -5.7D-15, 6.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.578539 4 C py 24 1.549184 2 O s @@ -11724,16 +12275,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 76 -0.803360 6 H s 78 0.803360 7 H s 26 0.493204 2 O py 40 0.493204 3 O py 27 0.465665 2 O pz 41 -0.465665 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.139824D-01 Symmetry=a2 - MO Center= 6.1D-16, -2.7D-16, -2.0D+00, r^2= 2.8D+00 + MO Center= 7.7D-16, 8.7D-16, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.997813 1 Na d -2 21 0.095464 2 O px 35 -0.095464 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.186765D-01 Symmetry=b1 - MO Center= -2.1D-15, 3.4D-15, -1.8D+00, r^2= 3.1D+00 + MO Center= -1.3D-15, 2.8D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.963210 1 Na d 1 53 -0.254079 4 C px @@ -11741,9 +12292,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 0.139762 3 O px 25 0.105098 2 O px 39 0.105098 3 O px 67 0.057172 5 C px 31 -0.028833 2 O d 1 45 -0.028833 3 O d 1 - + Vector 38 Occ=0.000000D+00 E= 4.208683D-01 Symmetry=a1 - MO Center= 2.5D-15, -3.8D-15, -1.6D+00, r^2= 4.2D+00 + MO Center= 1.8D-15, -1.0D-14, -1.6D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.921289 1 Na d 2 55 0.775134 4 C pz @@ -11751,9 +12302,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.336739 2 O s 38 0.336739 3 O s 51 0.262705 4 C pz 26 0.250462 2 O py 40 -0.250462 3 O py 16 0.245962 1 Na d 0 - + Vector 39 Occ=0.000000D+00 E= 5.404206D-01 Symmetry=b2 - MO Center= -4.3D-16, -6.8D-15, -1.5D+00, r^2= 4.2D+00 + MO Center= 8.3D-17, -7.4D-15, -1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.172062 1 Na d -1 54 -0.993735 4 C py @@ -11761,9 +12312,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.411528 3 O pz 23 -0.245180 2 O pz 37 0.245180 3 O pz 24 -0.234972 2 O s 38 0.234972 3 O s 76 0.231636 6 H s - + Vector 40 Occ=0.000000D+00 E= 5.651216D-01 Symmetry=a1 - MO Center= 7.8D-16, 2.8D-14, -1.1D+00, r^2= 4.3D+00 + MO Center= -1.0D-16, 3.5D-14, -1.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.116218 1 Na d 0 9 0.995934 1 Na pz @@ -11771,9 +12322,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 0.566694 4 C pz 48 -0.419470 4 C s 18 -0.368852 1 Na d 2 66 -0.306762 5 C s 27 0.303682 2 O pz 41 0.303682 3 O pz - + Vector 41 Occ=0.000000D+00 E= 5.909833D-01 Symmetry=b1 - MO Center= 4.5D-19, 1.1D-16, 1.5D+00, r^2= 2.8D+00 + MO Center= -4.2D-17, -8.7D-17, 1.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.888211 5 C px 67 -0.699791 5 C px @@ -11781,9 +12332,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.198466 1 Na d 1 11 0.144767 1 Na px 25 0.062335 2 O px 39 0.062335 3 O px 21 0.061944 2 O px 35 0.061944 3 O px - + Vector 42 Occ=0.000000D+00 E= 5.962548D-01 Symmetry=a1 - MO Center= -1.5D-14, 6.2D-15, 1.8D+00, r^2= 2.5D+00 + MO Center= -8.3D-17, 6.7D-15, 1.8D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.512897 5 C pz 52 1.009958 4 C s @@ -11791,9 +12342,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 51 -0.588439 4 C pz 75 -0.292999 6 H s 77 -0.292999 7 H s 66 -0.228240 5 C s 76 -0.181091 6 H s 78 -0.181091 7 H s - + Vector 43 Occ=0.000000D+00 E= 6.402231D-01 Symmetry=b2 - MO Center= -2.3D-17, 1.4D-14, 6.2D-01, r^2= 1.7D+00 + MO Center= 4.5D-17, 1.4D-14, 6.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.203270 4 C py 50 -1.046254 4 C py @@ -11801,9 +12352,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 -0.252377 2 O py 36 -0.252377 3 O py 68 0.235948 5 C py 76 0.200311 6 H s 78 -0.200311 7 H s 57 -0.131444 4 C d -1 - + Vector 44 Occ=0.000000D+00 E= 6.779667D-01 Symmetry=b1 - MO Center= 5.3D-15, -2.1D-16, 1.2D+00, r^2= 3.4D+00 + MO Center= -1.6D-16, -3.0D-16, 1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.529204 4 C px 67 -1.113906 5 C px @@ -11811,9 +12362,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 0.334391 1 Na d 1 25 -0.198416 2 O px 39 -0.198416 3 O px 7 -0.176034 1 Na px 59 -0.045531 4 C d 1 28 -0.043270 2 O d -2 - + Vector 45 Occ=0.000000D+00 E= 7.012712D-01 Symmetry=a1 - MO Center= 1.1D-15, -1.7D-14, 1.3D+00, r^2= 3.3D+00 + MO Center= 1.9D-16, -2.3D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.539763 4 C s 48 -1.013637 4 C s @@ -11821,9 +12372,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 75 -0.438489 6 H s 77 -0.438489 7 H s 16 -0.287911 1 Na d 0 65 0.281413 5 C pz 10 -0.272827 1 Na s 55 0.257240 4 C pz - + Vector 46 Occ=0.000000D+00 E= 8.400322D-01 Symmetry=b2 - MO Center= -9.8D-18, 5.3D-15, 2.0D+00, r^2= 3.0D+00 + MO Center= -1.7D-16, 2.2D-14, 2.0D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.557716 5 C py 54 -2.531034 4 C py @@ -11831,19 +12382,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 64 -1.156973 5 C py 24 -1.117024 2 O s 38 1.117024 3 O s 27 -0.409647 2 O pz 41 0.409647 3 O pz 26 -0.332646 2 O py - + Vector 47 Occ=0.000000D+00 E= 9.001229D-01 Symmetry=a1 - MO Center= 2.7D-15, -2.0D-15, 4.9D-01, r^2= 4.4D+00 + MO Center= 1.4D-16, 1.1D-13, 4.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.592672 4 C s 55 -2.361788 4 C pz 9 -1.281052 1 Na pz 48 -1.168181 4 C s 24 -1.137344 2 O s 38 -1.137344 3 O s 6 -1.060444 1 Na s 16 -0.827741 1 Na d 0 - 66 0.771173 5 C s 26 -0.565264 2 O py - + 66 0.771173 5 C s 26 -0.565265 2 O py + Vector 48 Occ=0.000000D+00 E= 9.407260D-01 Symmetry=b2 - MO Center= 2.4D-15, -6.6D-13, 7.4D-01, r^2= 5.0D+00 + MO Center= 1.6D-15, -9.3D-13, 7.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.818875 4 C py 26 0.911397 2 O py @@ -11851,9 +12402,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.818581 3 O s 68 -0.730848 5 C py 75 -0.544852 6 H s 77 0.544852 7 H s 27 0.501994 2 O pz 41 -0.501994 3 O pz - + Vector 49 Occ=0.000000D+00 E= 9.464453D-01 Symmetry=a1 - MO Center= 8.2D-16, 7.5D-13, 1.2D+00, r^2= 5.0D+00 + MO Center= -1.2D-18, 8.7D-13, 1.2D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 3.191889 4 C pz 69 1.611887 5 C pz @@ -11861,28 +12412,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 78 -0.973643 7 H s 6 0.919265 1 Na s 62 -0.799730 5 C s 52 0.720143 4 C s 16 0.674980 1 Na d 0 51 -0.617677 4 C pz - + Vector 50 Occ=0.000000D+00 E= 9.619214D-01 Symmetry=a1 - MO Center= 2.3D-15, -6.9D-14, 4.4D-01, r^2= 4.6D+00 + MO Center= 8.8D-17, -3.9D-14, 4.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.253511 4 C s 66 -1.807833 5 C s + 52 2.253510 4 C s 66 -1.807833 5 C s 26 -1.129795 2 O py 40 1.129795 3 O py 62 0.940068 5 C s 24 -0.649248 2 O s 38 -0.649248 3 O s 76 0.618611 6 H s 78 0.618611 7 H s 55 -0.583461 4 C pz - + Vector 51 Occ=0.000000D+00 E= 9.918521D-01 Symmetry=a2 - MO Center= -3.9D-15, -1.1D-14, -2.2D-02, r^2= 2.7D+00 + MO Center= -1.4D-15, -2.2D-14, -2.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.802527 2 O px 39 -0.802527 3 O px 21 -0.680224 2 O px 35 0.680224 3 O px 14 0.217153 1 Na d -2 70 -0.045144 5 C d -2 28 -0.032028 2 O d -2 42 -0.032028 3 O d -2 - + Vector 52 Occ=0.000000D+00 E= 1.079788D+00 Symmetry=b2 - MO Center= 1.3D-15, 8.1D-15, 8.8D-01, r^2= 3.7D+00 + MO Center= -7.4D-17, 1.6D-14, 8.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.322023 4 C py 68 -1.704249 5 C py @@ -11890,9 +12441,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 75 -0.603454 6 H s 77 0.603454 7 H s 26 -0.484801 2 O py 40 -0.484801 3 O py 22 0.409045 2 O py 36 0.409045 3 O py - + Vector 53 Occ=0.000000D+00 E= 1.105357D+00 Symmetry=a1 - MO Center= -2.4D-16, -1.9D-14, 1.3D+00, r^2= 3.8D+00 + MO Center= -1.7D-16, -4.2D-14, 1.3D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 6.488927 5 C s 55 -4.739400 4 C pz @@ -11900,9 +12451,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 62 -1.557361 5 C s 48 1.022577 4 C s 9 -0.835520 1 Na pz 6 -0.779776 1 Na s 26 -0.660966 2 O py 40 0.660966 3 O py - + Vector 54 Occ=0.000000D+00 E= 1.117926D+00 Symmetry=b1 - MO Center= -1.9D-17, 9.5D-15, -3.6D-02, r^2= 3.0D+00 + MO Center= 1.4D-16, 2.4D-14, -3.6D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.060162 2 O px 39 1.060162 3 O px @@ -11910,19 +12461,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -0.664943 3 O px 17 0.262224 1 Na d 1 7 -0.203323 1 Na px 67 0.141768 5 C px 49 0.109570 4 C px 28 -0.062698 2 O d -2 - + Vector 55 Occ=0.000000D+00 E= 1.181933D+00 Symmetry=a1 - MO Center= -7.3D-17, -3.7D-15, 1.6D-01, r^2= 3.5D+00 + MO Center= 1.3D-17, -1.1D-14, 1.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.908299 4 C s 27 -1.262750 2 O pz 41 -1.262750 3 O pz 6 -0.882451 1 Na s - 9 -0.832620 1 Na pz 24 -0.669669 2 O s + 9 -0.832621 1 Na pz 24 -0.669669 2 O s 38 -0.669669 3 O s 23 0.604498 2 O pz 37 0.604498 3 O pz 69 -0.427699 5 C pz - + Vector 56 Occ=0.000000D+00 E= 1.328920D+00 Symmetry=b2 - MO Center= -7.5D-17, -3.8D-15, -1.3D-01, r^2= 3.8D+00 + MO Center= -8.0D-17, 7.3D-15, -1.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.436739 2 O pz 41 -1.436739 3 O pz @@ -11930,9 +12481,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 -0.683455 1 Na d -1 23 -0.650950 2 O pz 37 0.650950 3 O pz 68 0.554531 5 C py 24 0.448972 2 O s 38 -0.448972 3 O s - + Vector 57 Occ=0.000000D+00 E= 1.398094D+00 Symmetry=b1 - MO Center= 6.0D-17, 9.5D-14, 9.2D-01, r^2= 1.6D+00 + MO Center= 2.3D-17, 9.7D-14, 9.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.626546 4 C d 1 73 -0.501254 5 C d 1 @@ -11940,9 +12491,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 -0.236588 3 O d -2 17 0.127139 1 Na d 1 63 0.122189 5 C px 49 -0.103369 4 C px 25 -0.097822 2 O px 39 -0.097822 3 O px - + Vector 58 Occ=0.000000D+00 E= 1.446492D+00 Symmetry=a2 - MO Center= 1.4D-17, -3.3D-14, 3.5D-01, r^2= 1.5D+00 + MO Center= -2.4D-17, -3.6D-14, 3.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.606066 4 C d -2 28 -0.291161 2 O d -2 @@ -11950,9 +12501,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 -0.261972 3 O d 1 70 0.214901 5 C d -2 25 0.139076 2 O px 39 -0.139076 3 O px 14 0.087320 1 Na d -2 21 0.053564 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.710993D+00 Symmetry=a2 - MO Center= 9.1D-17, 5.1D-15, 1.9D+00, r^2= 9.1D-01 + MO Center= 1.3D-16, 4.7D-15, 1.9D+00, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.969952 5 C d -2 28 0.127098 2 O d -2 @@ -11960,9 +12511,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 0.082695 3 O d 1 56 -0.070512 4 C d -2 21 -0.051303 2 O px 35 0.051303 3 O px 25 0.045456 2 O px 39 -0.045456 3 O px - + Vector 60 Occ=0.000000D+00 E= 1.735066D+00 Symmetry=a1 - MO Center= 1.5D-16, -6.9D-14, -2.2D-01, r^2= 2.9D+00 + MO Center= 1.5D-17, 3.5D-15, -2.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.524016 2 O s 38 2.524016 3 O s @@ -11970,9 +12521,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 -1.139506 3 O s 52 -0.935434 4 C s 26 0.926752 2 O py 40 -0.926752 3 O py 9 -0.880224 1 Na pz 6 -0.837742 1 Na s - + Vector 61 Occ=0.000000D+00 E= 1.774826D+00 Symmetry=a1 - MO Center= 1.2D-16, 8.5D-14, 6.5D-01, r^2= 2.0D+00 + MO Center= 1.8D-17, 7.8D-14, 6.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.524367 4 C s 66 -1.321192 5 C s @@ -11980,9 +12531,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.811447 3 O s 48 -0.624401 4 C s 27 -0.446764 2 O pz 41 -0.446764 3 O pz 58 0.437490 4 C d 0 20 0.421848 2 O s - + Vector 62 Occ=0.000000D+00 E= 1.834727D+00 Symmetry=b2 - MO Center= 1.9D-16, 2.2D-13, 1.4D-01, r^2= 2.0D+00 + MO Center= 2.9D-17, 2.2D-13, 1.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559918 2 O d 0 44 -0.559918 3 O d 0 @@ -11990,9 +12541,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.286931 2 O s 38 -0.286931 3 O s 22 0.277881 2 O py 36 0.277881 3 O py 15 0.264405 1 Na d -1 8 0.233546 1 Na py - + Vector 63 Occ=0.000000D+00 E= 1.862244D+00 Symmetry=a2 - MO Center= 8.3D-16, 3.6D-12, -4.9D-02, r^2= 1.9D+00 + MO Center= 1.0D-15, 3.6D-12, -4.9D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.546678 2 O d 1 45 -0.546678 3 O d 1 @@ -12000,9 +12551,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 0.116379 1 Na d -2 25 0.081472 2 O px 39 -0.081472 3 O px 21 -0.053316 2 O px 35 0.053316 3 O px 70 -0.030145 5 C d -2 - + Vector 64 Occ=0.000000D+00 E= 1.873777D+00 Symmetry=b1 - MO Center= -3.8D-17, -3.6D-12, 2.5D-01, r^2= 2.4D+00 + MO Center= 1.0D-16, -3.6D-12, 2.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.617288 2 O d 1 45 0.617288 3 O d 1 @@ -12010,9 +12561,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 -0.217310 3 O d -2 17 0.194556 1 Na d 1 7 -0.129337 1 Na px 67 0.125234 5 C px 59 0.103731 4 C d 1 25 0.094795 2 O px - + Vector 65 Occ=0.000000D+00 E= 1.898673D+00 Symmetry=b2 - MO Center= -8.9D-16, 9.1D-14, 7.7D-02, r^2= 2.5D+00 + MO Center= -9.0D-16, 2.9D-14, 7.7D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.362550 4 C py 24 3.185696 2 O s @@ -12020,9 +12571,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -1.134589 2 O s 34 1.134589 3 O s 26 0.738631 2 O py 40 0.738631 3 O py 76 -0.524484 6 H s 78 0.524484 7 H s - + Vector 66 Occ=0.000000D+00 E= 1.950898D+00 Symmetry=a1 - MO Center= 1.2D-16, -2.7D-14, 3.4D-01, r^2= 2.4D+00 + MO Center= 8.8D-17, -8.7D-14, 3.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.209401 4 C pz 52 -1.944226 4 C s @@ -12030,9 +12581,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 66 -0.862113 5 C s 9 0.796273 1 Na pz 6 0.742215 1 Na s 26 0.510802 2 O py 30 -0.509371 2 O d 0 40 -0.510802 3 O py - + Vector 67 Occ=0.000000D+00 E= 2.000933D+00 Symmetry=b2 - MO Center= 2.3D-17, -1.4D-13, 3.2D-01, r^2= 2.3D+00 + MO Center= 8.4D-18, -8.1D-14, 3.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.326479 4 C py 24 1.467777 2 O s @@ -12040,19 +12591,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 27 0.622276 2 O pz 41 -0.622276 3 O pz 32 0.465516 2 O d 2 46 -0.465516 3 O d 2 57 -0.412422 4 C d -1 71 0.409057 5 C d -1 - + Vector 68 Occ=0.000000D+00 E= 2.076300D+00 Symmetry=a1 - MO Center= 7.4D-17, -1.1D-13, 1.2D+00, r^2= 2.2D+00 + MO Center= 7.1D-17, -1.0D-13, 1.2D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.383485 5 C s 55 -0.827509 4 C pz + 66 1.383485 5 C s 55 -0.827508 4 C pz 74 -0.713029 5 C d 2 24 -0.556672 2 O s 38 -0.556672 3 O s 62 -0.458615 5 C s 60 -0.405070 4 C d 2 75 -0.375008 6 H s 77 -0.375008 7 H s 69 -0.364884 5 C pz - + Vector 69 Occ=0.000000D+00 E= 2.094248D+00 Symmetry=b1 - MO Center= -7.2D-18, -2.2D-14, 8.6D-01, r^2= 2.3D+00 + MO Center= -3.4D-17, -2.1D-14, 8.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.702022 5 C d 1 53 -0.601499 4 C px @@ -12060,9 +12611,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.385617 2 O d 1 45 -0.385617 3 O d 1 25 0.324861 2 O px 39 0.324861 3 O px 67 0.276304 5 C px 49 -0.240594 4 C px - + Vector 70 Occ=0.000000D+00 E= 2.122151D+00 Symmetry=b2 - MO Center= -1.6D-17, 3.8D-14, 1.4D+00, r^2= 2.4D+00 + MO Center= -4.1D-17, 2.3D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.079093 4 C py 24 1.554765 2 O s @@ -12070,9 +12621,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 71 -0.760178 5 C d -1 75 -0.639140 6 H s 77 0.639140 7 H s 20 -0.505154 2 O s 34 0.505154 3 O s 27 0.472315 2 O pz - + Vector 71 Occ=0.000000D+00 E= 2.192465D+00 Symmetry=a1 - MO Center= 7.4D-17, -6.2D-14, 1.4D+00, r^2= 1.9D+00 + MO Center= 8.5D-17, -5.8D-14, 1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.257937 4 C pz 69 0.782337 5 C pz @@ -12080,9 +12631,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 72 -0.567492 5 C d 0 24 0.519422 2 O s 38 0.519422 3 O s 60 0.459629 4 C d 2 75 -0.355450 6 H s 77 -0.355450 7 H s - + Vector 72 Occ=0.000000D+00 E= 2.472671D+00 Symmetry=a1 - MO Center= 3.4D-16, -2.5D-15, 1.2D+00, r^2= 1.8D+00 + MO Center= 3.4D-16, -1.1D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.087855 5 C s 52 -2.466164 4 C s @@ -12090,9 +12641,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 72 0.863493 5 C d 0 60 0.609782 4 C d 2 58 -0.497636 4 C d 0 48 0.427579 4 C s 51 -0.380779 4 C pz 65 -0.335647 5 C pz - + Vector 73 Occ=0.000000D+00 E= 2.505478D+00 Symmetry=b1 - MO Center= -2.6D-16, -3.5D-14, 5.2D-01, r^2= 1.7D+00 + MO Center= -2.6D-16, -3.4D-14, 5.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.890944 4 C d 1 28 -0.584667 2 O d -2 @@ -12100,18 +12651,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 -0.284852 2 O px 39 -0.284852 3 O px 53 0.211138 4 C px 49 0.184846 4 C px 17 -0.070343 1 Na d 1 7 0.061296 1 Na px - + Vector 74 Occ=0.000000D+00 E= 2.664503D+00 Symmetry=a2 - MO Center= 6.7D-17, -2.0D-15, 3.1D-01, r^2= 1.6D+00 + MO Center= 9.7D-17, -3.8D-15, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.032995 4 C d -2 28 0.546834 2 O d -2 42 0.546834 3 O d -2 31 -0.423594 2 O d 1 45 0.423594 3 O d 1 25 0.251249 2 O px 39 -0.251249 3 O px 70 -0.112330 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.809236D+00 Symmetry=b2 - MO Center= -2.5D-17, 1.3D-13, 5.4D-01, r^2= 2.1D+00 + MO Center= -3.2D-17, 1.0D-13, 5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.278143 2 O s 38 -2.278143 3 O s @@ -12119,9 +12670,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.913233 3 O pz 50 0.859396 4 C py 20 -0.834519 2 O s 34 0.834519 3 O s 26 0.813721 2 O py 40 0.813721 3 O py - + Vector 76 Occ=0.000000D+00 E= 2.939354D+00 Symmetry=a1 - MO Center= -1.7D-17, -3.8D-13, 1.7D-01, r^2= 2.2D+00 + MO Center= -1.5D-17, -4.1D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -2.612440 4 C s 24 2.485515 2 O s @@ -12129,9 +12680,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 1.434235 2 O py 40 -1.434235 3 O py 48 -1.358399 4 C s 32 -0.717581 2 O d 2 46 -0.717581 3 O d 2 20 -0.711683 2 O s - + Vector 77 Occ=0.000000D+00 E= 3.005753D+00 Symmetry=b2 - MO Center= 9.8D-17, 1.9D-13, 4.8D-01, r^2= 2.2D+00 + MO Center= 5.2D-17, 2.4D-13, 4.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.898855 2 O s 38 -1.898855 3 O s @@ -12139,9 +12690,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 1.123951 4 C py 26 0.918552 2 O py 40 0.918552 3 O py 32 -0.611664 2 O d 2 46 0.611664 3 O d 2 68 -0.588716 5 C py - + Vector 78 Occ=0.000000D+00 E= 3.112160D+00 Symmetry=a1 - MO Center= -3.1D-17, 2.5D-14, 3.6D-01, r^2= 1.8D+00 + MO Center= -2.9D-17, 4.3D-14, 3.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.078126 4 C s 58 -0.994665 4 C d 0 @@ -12149,7 +12700,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.788154 3 O s 29 -0.742663 2 O d -1 43 0.742663 3 O d -1 27 -0.625963 2 O pz 41 -0.625963 3 O pz 48 0.603343 4 C s - + alpha - beta orbital overlaps ----------------------------- @@ -12198,7 +12749,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Expectation value of S2: -------------------------- = 0.7546 (Exact = 0.7500) - + center of mass -------------- @@ -12206,97 +12757,109 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 719.819557136303 0.000000000000 0.000000000000 - 0.000000000000 568.742383054983 0.000000000000 - 0.000000000000 0.000000000000 151.077174081320 - + 719.819560011091 0.000000000000 0.000000000000 + 0.000000000000 568.742385788799 0.000000000000 + 0.000000000000 0.000000000000 151.077174222292 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 -0.000000 0.000000 1 0 0 1 -2.461789 -2.095959 1.235350 -1.601179 - + 2 2 0 0 -20.402654 -11.227638 -9.175016 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -26.435833 -53.112972 -51.946170 78.623309 - 2 0 1 1 -0.000000 0.000000 -0.000000 0.000000 - 2 0 0 2 -4.682527 -160.920945 -147.318139 303.556557 - + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.682527 -160.920946 -147.318139 303.556559 + + +------------------------------------------------------------ +EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=1048576 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 2 1 0 1 1 + data(b): 1.05e+06 5.24e+05 0.00e+00 5.24e+05 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + Parallel integral file used 31 records with 0 large values Line search: step= 1.00 grad=-5.1D-04 hess= 1.5D-04 energy= -390.213778 mode=downhill new step= 1.64 predicted energy= -390.213842 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 3 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 na 11.0000 0.00000000 0.00000000 -1.99711008 - 2 o 8.0000 0.00000000 -1.12591031 -0.00455737 - 3 o 8.0000 0.00000000 1.12591031 -0.00455737 + 1 na 11.0000 0.00000000 0.00000000 -1.99711007 + 2 o 8.0000 0.00000000 -1.12591030 -0.00455736 + 3 o 8.0000 0.00000000 1.12591030 -0.00455736 4 c 6.0000 0.00000000 0.00000000 0.59986654 5 c 6.0000 0.00000000 0.00000000 2.06529312 - 6 h 1.0000 0.00000000 -0.93157653 2.62075382 - 7 h 1.0000 0.00000000 0.93157653 2.62075382 - + 6 h 1.0000 0.00000000 -0.93157653 2.62075380 + 7 h 1.0000 0.00000000 0.93157653 2.62075380 + Atomic Mass ----------- - + na 22.989800 o 15.994910 c 12.000000 h 1.007825 - - Effective nuclear repulsion energy (a.u.) 169.3123344587 + + Effective nuclear repulsion energy (a.u.) 169.3123351854 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -1.5281518780 - + 0.0000000000 0.0000000000 -1.5281513524 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 4 5 6 - - + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -12311,18 +12874,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + a1 35 a2 7 b1 14 b2 22 - - in cosmo_initialize ... - + + solvent parameters - solvname_short: unkn - solvname_long: unknown + solvname_short: h2o + solvname_long: water dielec: 78.4000 + dielecinf: 1.7769 --------------- -cosmo- solvent @@ -12332,17 +12895,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian - van der Waals surface + solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.77399082 1.755 - 2 0.00000000 -2.12766197 -0.00861218 1.720 - 3 0.00000000 2.12766197 -0.00861218 1.720 - 4 0.00000000 0.00000000 1.13358339 2.000 - 5 0.00000000 0.00000000 3.90283809 2.000 - 6 0.00000000 -1.76042437 4.95250660 1.300 - 7 0.00000000 1.76042437 4.95250660 1.300 + 1 0.00000000 0.00000000 -3.77399080 1.755 + 2 0.00000000 -2.12766196 -0.00861215 1.720 + 3 0.00000000 2.12766196 -0.00861215 1.720 + 4 0.00000000 0.00000000 1.13358340 2.000 + 5 0.00000000 0.00000000 3.90283807 2.000 + 6 0.00000000 -1.76042439 4.95250657 1.300 + 7 0.00000000 1.76042439 4.95250657 1.300 number of segments per atom = 32 number of points per atom = 32 atom ( nspa, nppa ) @@ -12356,7 +12919,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 ( 16, 0 ) 0 number of -cosmo- surface points = 116 molecular surface = 108.121 angstrom**2 - molecular volume = 86.614 angstrom**3 + molecular volume = 64.180 angstrom**3 G(cav/disp) = 1.401 kcal/mol -lineq- algorithm = 0 -bem- low level = 2 @@ -12377,7 +12940,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -12395,7 +12958,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -12404,7 +12967,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -12419,7 +12982,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -12434,7 +12997,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -12448,16 +13011,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -12465,17 +13028,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -12483,182 +13046,264 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - Time after variat. SCF: 10.2 - Time prior to 1st pass: 10.2 - Local filesystem for scratch_dir + + Time after variat. SCF: 27.1 + Time prior to 1st pass: 27.1 Integral file = ./cosmo_h2cco2na_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 590458 + Max. records in memory = 15 Max. records in file = 120109 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.205D+05 #integrals = 1.261D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 0 moved= 0 time= 0.0 +File balance: exchanges= 3 moved= 5 time= 0.0 - Local filesystem for scratch_dir Grid_pts file = ./cosmo_h2cco2na_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 3148859 + Max. records in memory = 12 Max. recs in file = 640537 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.08 25078726 - Stack Space remaining (MW): 26.21 26213516 + Heap Space remaining (MW): 11.97 11971524 + Stack Space remaining (MW): 13.11 13106324 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1650237341 -5.59D+02 1.79D-03 2.68D-03 10.4 + d= 0,ls=0.0,diis 1 -390.1650207696 -5.59D+02 1.79D-03 2.68D-03 27.6 1.79D-03 2.62D-03 - d= 0,ls=0.0,diis 2 -390.1678737381 -2.85D-03 4.63D-04 1.27D-03 10.4 + d= 0,ls=0.0,diis 2 -390.1678707550 -2.85D-03 4.63D-04 1.27D-03 27.8 4.46D-04 1.21D-03 - d= 0,ls=0.0,diis 3 -390.1682917627 -4.18D-04 1.49D-04 3.05D-04 10.5 + d= 0,ls=0.0,diis 3 -390.1682888199 -4.18D-04 1.49D-04 3.05D-04 28.0 1.46D-04 3.04D-04 - d= 0,ls=0.0,diis 4 -390.1683897739 -9.80D-05 4.98D-05 5.25D-05 10.6 + d= 0,ls=0.0,diis 4 -390.1683868367 -9.80D-05 4.98D-05 5.25D-05 28.2 4.81D-05 5.09D-05 - d= 0,ls=0.0,diis 5 -390.1684095515 -1.98D-05 1.30D-05 1.67D-06 10.7 + d= 0,ls=0.0,diis 5 -390.1684066150 -1.98D-05 1.30D-05 1.67D-06 28.5 1.20D-05 1.45D-06 - d= 0,ls=0.0,diis 6 -390.1684103687 -8.17D-07 1.98D-06 1.64D-08 10.7 + d= 0,ls=0.0,diis 6 -390.1684074323 -8.17D-07 1.98D-06 1.64D-08 28.7 2.19D-06 1.62D-08 + Alternative 1 + -atmefc- energy = 0.353400983084 + -elcefc- energy = -0.436938059953 + -efcefc- energy = 0.041768538435 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.041768538435 + -allefc- energy = -0.083537076869 -0.083537076869 + -ecos - energy = 0.395169521518 + Alternative 2 + -atmefc- energy = 0.353400983084 + -elcefc- energy = -0.436938059953 + -allefc- energy = -0.083537076869 + -solnrg- energy = -0.041768538435 + -ecos - energy = 0.395169521518 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.08 25078726 - Stack Space remaining (MW): 26.21 26213516 + Heap Space remaining (MW): 11.97 11971524 + Stack Space remaining (MW): 13.11 13106324 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2101789431 -4.18D-02 1.60D-03 2.50D-03 10.8 + d= 0,ls=0.0,diis 1 -390.2101759837 -4.18D-02 1.60D-03 2.50D-03 28.9 1.60D-03 2.45D-03 - d= 0,ls=0.0,diis 2 -390.2134772629 -3.30D-03 3.77D-04 8.91D-04 10.9 + Alternative 1 + -atmefc- energy = 0.376496531987 + -elcefc- energy = -0.474488713476 + -efcefc- energy = 0.048996090744 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.048996090744 + -allefc- energy = -0.097992181488 -0.097992181488 + -ecos - energy = 0.425492622731 + Alternative 2 + -atmefc- energy = 0.376496531987 + -elcefc- energy = -0.474488713476 + -allefc- energy = -0.097992181488 + -solnrg- energy = -0.048996090744 + -ecos - energy = 0.425492622731 + d= 0,ls=0.0,diis 2 -390.2134742971 -3.30D-03 3.77D-04 8.91D-04 29.2 3.59D-04 8.61D-04 - d= 0,ls=0.0,diis 3 -390.2137093530 -2.32D-04 1.46D-04 3.54D-04 11.0 + Alternative 1 + -atmefc- energy = 0.365116397763 + -elcefc- energy = -0.461989341387 + -efcefc- energy = 0.048436471812 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.048436471812 + -allefc- energy = -0.096872943624 -0.096872943624 + -ecos - energy = 0.413552869575 + Alternative 2 + -atmefc- energy = 0.365116397763 + -elcefc- energy = -0.461989341387 + -allefc- energy = -0.096872943624 + -solnrg- energy = -0.048436471812 + -ecos - energy = 0.413552869575 + d= 0,ls=0.0,diis 3 -390.2137063864 -2.32D-04 1.46D-04 3.54D-04 29.4 1.42D-04 3.49D-04 - d= 0,ls=0.0,diis 4 -390.2138284232 -1.19D-04 4.56D-05 4.10D-05 11.1 + Alternative 1 + -atmefc- energy = 0.367342471489 + -elcefc- energy = -0.464874210818 + -efcefc- energy = 0.048765869665 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.048765869665 + -allefc- energy = -0.097531739329 -0.097531739329 + -ecos - energy = 0.416108341153 + Alternative 2 + -atmefc- energy = 0.367342471489 + -elcefc- energy = -0.464874210818 + -allefc- energy = -0.097531739329 + -solnrg- energy = -0.048765869665 + -ecos - energy = 0.416108341153 + d= 0,ls=0.0,diis 4 -390.2138254566 -1.19D-04 4.56D-05 4.10D-05 29.7 4.52D-05 4.03D-05 - d= 0,ls=0.0,diis 5 -390.2138449951 -1.66D-05 1.01D-05 1.12D-06 11.2 + Alternative 1 + -atmefc- energy = 0.367817910834 + -elcefc- energy = -0.465491295170 + -efcefc- energy = 0.048836692168 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.048836692168 + -allefc- energy = -0.097673384335 -0.097673384335 + -ecos - energy = 0.416654603002 + Alternative 2 + -atmefc- energy = 0.367817910834 + -elcefc- energy = -0.465491295170 + -allefc- energy = -0.097673384335 + -solnrg- energy = -0.048836692168 + -ecos - energy = 0.416654603002 + d= 0,ls=0.0,diis 5 -390.2138420283 -1.66D-05 1.01D-05 1.12D-06 30.0 8.95D-06 9.39D-07 - d= 0,ls=0.0,diis 6 -390.2138455202 -5.25D-07 1.48D-06 1.85D-08 11.3 + Alternative 1 + -atmefc- energy = 0.367372758829 + -elcefc- energy = -0.465069098387 + -efcefc- energy = 0.048848169779 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.048848169779 + -allefc- energy = -0.097696339558 -0.097696339558 + -ecos - energy = 0.416220928608 + Alternative 2 + -atmefc- energy = 0.367372758829 + -elcefc- energy = -0.465069098387 + -allefc- energy = -0.097696339558 + -solnrg- energy = -0.048848169779 + -ecos - energy = 0.416220928608 + d= 0,ls=0.0,diis 6 -390.2138425534 -5.25D-07 1.48D-06 1.85D-08 30.2 1.66D-06 1.96D-08 - Total DFT energy = -390.213845520153 - One electron energy = -878.147222740373 - Coulomb energy = 361.544836049751 - Exchange-Corr. energy = -43.340014572991 - Nuclear repulsion energy = 169.312334458698 + Total DFT energy = -390.213842553371 + One electron energy = -878.147219362719 + Coulomb energy = 361.544831734931 + Exchange-Corr. energy = -43.340011039557 + Nuclear repulsion energy = 169.312335185366 - COSMO energy = 0.416221284761 + COSMO energy = 0.416220928608 - Numeric. integr. density = 41.000003036639 + Numeric. integr. density = 40.999998778697 - Total iterative time = 1.1s + Total iterative time = 3.2s COSMO solvation results ----------------------- - gas phase energy = -390.168410368732 - sol phase energy = -390.213845520153 - (electrostatic) solvation energy = 0.045435151420 ( 28.51 kcal/mol) - + gas phase energy = -390.168407432292 + sol phase energy = -390.213842553371 + (electrostatic) solvation energy = 0.045435121079 ( 28.51 kcal/mol) + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 11.0 11.0 a2 1.0 1.0 b1 3.0 2.0 b2 6.0 6.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-3.844452D+01 Symmetry=a1 - MO Center= -1.5D-23, 4.1D-22, -2.0D+00, r^2= 7.7D-03 + MO Center= -1.5D-23, -1.4D-21, -2.0D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997729 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909408D+01 Symmetry=b2 - MO Center= 1.3D-34, -5.7D-17, -4.5D-03, r^2= 1.3D+00 + MO Center= -1.2D-17, -1.2D-10, -4.5D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703709 2 O s 33 -0.703709 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909401D+01 Symmetry=a1 - MO Center= -5.7D-21, -1.3D-16, -4.5D-03, r^2= 1.3D+00 + MO Center= 2.9D-21, 1.2D-10, -4.5D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703672 2 O s 33 0.703672 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027543D+01 Symmetry=a1 - MO Center= 3.9D-20, -2.3D-17, 6.0D-01, r^2= 2.8D-02 + MO Center= 1.0D-19, -1.7D-17, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995135 4 C s 48 0.036621 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.019433D+01 Symmetry=a1 - MO Center= 5.3D-21, 7.0D-18, 2.1D+00, r^2= 2.8D-02 + MO Center= -3.2D-21, 2.7D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.994982 5 C s 62 0.035536 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.182028D+00 Symmetry=a1 - MO Center= -4.3D-19, 1.6D-18, -2.0D+00, r^2= 2.1D-01 + MO Center= -1.9D-17, 1.9D-18, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026775 1 Na s 1 -0.246126 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.114826D+00 Symmetry=a1 - MO Center= -9.1D-15, -2.1D-16, -2.0D+00, r^2= 3.4D-01 + MO Center= 2.7D-14, -3.0D-16, -2.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.983410 1 Na pz 24 0.041594 2 O s 38 0.041594 3 O s 20 0.036678 2 O s 34 0.036678 3 O s 48 0.029291 4 C s - + Vector 8 Occ=1.000000D+00 E=-1.114781D+00 Symmetry=b1 - MO Center= 9.0D-15, -1.2D-17, -2.0D+00, r^2= 2.4D-01 + MO Center= -2.7D-14, 2.6D-17, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.996049 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.113828D+00 Symmetry=b2 - MO Center= 8.0D-17, 4.1D-16, -2.0D+00, r^2= 2.4D-01 + MO Center= 6.1D-18, 4.7D-16, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.995010 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.024197D+00 Symmetry=a1 - MO Center= -4.9D-17, 1.7D-14, 1.5D-01, r^2= 1.2D+00 + MO Center= 7.0D-17, 1.3D-14, 1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.280206 2 O s 34 0.280206 3 O s 24 0.273343 2 O s 38 0.273343 3 O s - 48 0.255990 4 C s 5 -0.155400 1 Na pz - 47 -0.133410 4 C s 19 -0.129541 2 O s - 33 -0.129541 3 O s 22 0.098639 2 O py - - Vector 11 Occ=1.000000D+00 E=-9.330859D-01 Symmetry=b2 - MO Center= 2.2D-16, -1.6D-14, 1.5D-01, r^2= 1.4D+00 + 48 0.255989 4 C s 5 -0.155401 1 Na pz + 47 -0.133410 4 C s 19 -0.129542 2 O s + 33 -0.129542 3 O s 22 0.098638 2 O py + + Vector 11 Occ=1.000000D+00 E=-9.330856D-01 Symmetry=b2 + MO Center= -1.0D-17, -1.2D-14, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.337207 2 O s 38 -0.337207 3 O s - 20 0.331705 2 O s 34 -0.331705 3 O s + 24 0.337208 2 O s 38 -0.337208 3 O s + 20 0.331704 2 O s 34 -0.331704 3 O s 50 -0.255817 4 C py 19 -0.151904 2 O s 33 0.151904 3 O s 22 0.076044 2 O py 36 0.076044 3 O py 23 0.050932 2 O pz - - Vector 12 Occ=1.000000D+00 E=-7.162194D-01 Symmetry=a1 - MO Center= 7.0D-17, -2.8D-16, 1.7D+00, r^2= 1.3D+00 + + Vector 12 Occ=1.000000D+00 E=-7.162193D-01 Symmetry=a1 + MO Center= 2.6D-16, 1.5D-16, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.376840 5 C s 66 0.373602 5 C s @@ -12666,86 +13311,86 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 0.121999 4 C s 75 0.120334 6 H s 77 0.120334 7 H s 24 -0.114706 2 O s 38 -0.114706 3 O s 20 -0.096679 2 O s - + Vector 13 Occ=1.000000D+00 E=-5.120104D-01 Symmetry=a1 - MO Center= -1.6D-16, -1.3D-15, 1.2D+00, r^2= 2.7D+00 + MO Center= -7.2D-17, 3.4D-15, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.315240 5 C pz 48 -0.269091 4 C s - 52 -0.236254 4 C s 24 0.217744 2 O s + 52 -0.236255 4 C s 24 0.217744 2 O s 38 0.217744 3 O s 20 0.142226 2 O s 34 0.142226 3 O s 66 0.134621 5 C s 75 0.134314 6 H s 77 0.134314 7 H s - - Vector 14 Occ=1.000000D+00 E=-4.446549D-01 Symmetry=b2 - MO Center= -4.4D-16, 3.3D-15, 1.4D+00, r^2= 2.7D+00 + + Vector 14 Occ=1.000000D+00 E=-4.446550D-01 Symmetry=b2 + MO Center= -5.6D-16, 1.5D-14, 1.4D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.376649 5 C py 50 0.214827 4 C py - 75 -0.181795 6 H s 77 0.181795 7 H s + 64 0.376650 5 C py 50 0.214827 4 C py + 75 -0.181796 6 H s 77 0.181796 7 H s 68 0.173349 5 C py 23 -0.164892 2 O pz - 37 0.164892 3 O pz 24 0.162011 2 O s - 38 -0.162011 3 O s 22 -0.121418 2 O py - + 37 0.164892 3 O pz 24 0.162010 2 O s + 38 -0.162010 3 O s 22 -0.121417 2 O py + Vector 15 Occ=1.000000D+00 E=-4.351669D-01 Symmetry=a1 - MO Center= 2.2D-17, 3.9D-15, 5.1D-01, r^2= 2.4D+00 + MO Center= 1.0D-15, -1.7D-14, 5.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.341462 4 C pz 22 -0.305028 2 O py 36 0.305028 3 O py 65 -0.233304 5 C pz 24 0.206734 2 O s 38 0.206734 3 O s - 26 -0.177620 2 O py 40 0.177620 3 O py + 26 -0.177621 2 O py 40 0.177621 3 O py 69 -0.127818 5 C pz 20 0.114074 2 O s - + Vector 16 Occ=1.000000D+00 E=-4.059836D-01 Symmetry=b1 - MO Center= 4.7D-16, -1.1D-14, 4.2D-01, r^2= 1.7D+00 + MO Center= -1.1D-15, 3.1D-15, 4.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.365684 4 C px 21 0.302756 2 O px + 49 0.365683 4 C px 21 0.302756 2 O px 35 0.302756 3 O px 25 0.187025 2 O px - 39 0.187025 3 O px 53 0.187830 4 C px - 63 0.174164 5 C px 67 0.105746 5 C px - - Vector 17 Occ=1.000000D+00 E=-3.875549D-01 Symmetry=b2 - MO Center= 4.2D-16, -1.7D-15, 8.1D-01, r^2= 3.1D+00 + 39 0.187025 3 O px 53 0.187829 4 C px + 63 0.174163 5 C px 67 0.105746 5 C px + + Vector 17 Occ=1.000000D+00 E=-3.875547D-01 Symmetry=b2 + MO Center= 7.5D-17, -2.0D-15, 8.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.297915 4 C py 64 -0.269669 5 C py - 22 -0.254479 2 O py 36 -0.254479 3 O py + 50 0.297916 4 C py 64 -0.269669 5 C py + 22 -0.254478 2 O py 36 -0.254478 3 O py 23 -0.193495 2 O pz 37 0.193495 3 O pz - 75 0.155586 6 H s 77 -0.155586 7 H s + 75 0.155585 6 H s 77 -0.155585 7 H s 26 -0.153219 2 O py 40 -0.153219 3 O py - - Vector 18 Occ=1.000000D+00 E=-2.654316D-01 Symmetry=a1 - MO Center= 1.3D-18, 2.6D-14, 2.1D-01, r^2= 2.3D+00 + + Vector 18 Occ=1.000000D+00 E=-2.654318D-01 Symmetry=a1 + MO Center= -4.0D-16, 2.1D-14, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.403958 2 O pz 37 0.403958 3 O pz + 23 0.403957 2 O pz 37 0.403957 3 O pz 27 0.281688 2 O pz 41 0.281688 3 O pz - 65 0.237916 5 C pz 66 -0.232418 5 C s - 6 -0.182719 1 Na s 51 -0.128046 4 C pz - 69 0.108513 5 C pz 9 -0.099833 1 Na pz - - Vector 19 Occ=1.000000D+00 E=-2.624661D-01 Symmetry=a2 - MO Center= -2.9D-16, 1.1D-14, 7.1D-03, r^2= 1.8D+00 + 65 0.237916 5 C pz 66 -0.232420 5 C s + 6 -0.182719 1 Na s 51 -0.128047 4 C pz + 69 0.108514 5 C pz 9 -0.099834 1 Na pz + + Vector 19 Occ=1.000000D+00 E=-2.624664D-01 Symmetry=a2 + MO Center= 6.6D-16, -1.7D-15, 7.1D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.456697 2 O px 35 -0.456697 3 O px 25 0.356782 2 O px 39 -0.356782 3 O px 56 -0.040928 4 C d -2 - - Vector 20 Occ=1.000000D+00 E=-2.414354D-01 Symmetry=b2 - MO Center= -1.1D-16, -3.2D-14, 9.0D-02, r^2= 2.1D+00 + + Vector 20 Occ=1.000000D+00 E=-2.414355D-01 Symmetry=b2 + MO Center= -2.0D-16, -2.3D-14, 9.0D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.335969 2 O pz 37 0.335969 3 O pz 22 0.321462 2 O py 36 0.321462 3 O py - 26 0.259357 2 O py 40 0.259357 3 O py + 26 0.259358 2 O py 40 0.259358 3 O py 27 -0.228014 2 O pz 41 0.228014 3 O pz 54 0.148742 4 C py 64 -0.074497 5 C py - + Vector 21 Occ=1.000000D+00 E=-2.314866D-01 Symmetry=b1 - MO Center= -3.7D-16, -1.4D-16, 1.6D+00, r^2= 1.9D+00 + MO Center= -2.2D-16, -2.2D-15, 1.6D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.549405 5 C px 67 0.469676 5 C px @@ -12753,27 +13398,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 -0.156341 2 O px 39 -0.156341 3 O px 7 -0.044194 1 Na px 59 -0.031882 4 C d 1 49 0.030920 4 C px - - Vector 22 Occ=0.000000D+00 E=-4.084183D-03 Symmetry=a1 - MO Center= -8.9D-15, -1.5D-14, -2.3D+00, r^2= 9.0D+00 + + Vector 22 Occ=0.000000D+00 E=-4.084186D-03 Symmetry=a1 + MO Center= -1.7D-16, 7.6D-15, -2.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.142619 1 Na s 2 -0.199540 1 Na s 66 -0.189225 5 C s 24 -0.130545 2 O s - 38 -0.130545 3 O s 9 -0.111275 1 Na pz - 6 -0.093892 1 Na s 23 0.067448 2 O pz - 37 0.067448 3 O pz 20 -0.059490 2 O s - - Vector 23 Occ=0.000000D+00 E= 2.857459D-02 Symmetry=b1 - MO Center= 8.2D-15, -1.0D-18, -2.0D+00, r^2= 1.4D+01 + 38 -0.130545 3 O s 9 -0.111276 1 Na pz + 6 -0.093893 1 Na s 23 0.067448 2 O pz + 37 0.067448 3 O pz 20 -0.059491 2 O s + + Vector 23 Occ=0.000000D+00 E= 2.857453D-02 Symmetry=b1 + MO Center= 2.1D-15, 4.2D-16, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.022840 1 Na px 49 -0.150036 4 C px - 53 -0.149612 4 C px 3 -0.058882 1 Na px + 11 1.022840 1 Na px 49 -0.150035 4 C px + 53 -0.149611 4 C px 3 -0.058882 1 Na px 67 0.052415 5 C px 7 -0.030276 1 Na px - - Vector 24 Occ=0.000000D+00 E= 2.916807D-02 Symmetry=b2 - MO Center= -1.0D-30, 1.5D-14, -2.1D+00, r^2= 1.5D+01 + + Vector 24 Occ=0.000000D+00 E= 2.916806D-02 Symmetry=b2 + MO Center= -1.7D-16, -1.4D-14, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.086743 1 Na py 24 0.112575 2 O s @@ -12781,59 +13426,59 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 0.052874 4 C py 26 -0.050268 2 O py 40 -0.050268 3 O py 4 -0.048988 1 Na py 20 0.047988 2 O s 22 -0.047838 2 O py - - Vector 25 Occ=0.000000D+00 E= 3.525667D-02 Symmetry=a1 - MO Center= 7.2D-16, 1.7D-15, -1.7D+00, r^2= 1.6D+01 + + Vector 25 Occ=0.000000D+00 E= 3.525660D-02 Symmetry=a1 + MO Center= -1.0D-15, 4.1D-15, -1.7D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.224980 1 Na pz 10 0.455225 1 Na s - 6 -0.357015 1 Na s 66 -0.247219 5 C s + 6 -0.357016 1 Na s 66 -0.247218 5 C s 9 -0.231924 1 Na pz 24 -0.177962 2 O s - 38 -0.177962 3 O s 55 -0.113235 4 C pz - 52 -0.098166 4 C s 69 -0.093435 5 C pz - - Vector 26 Occ=0.000000D+00 E= 8.334905D-02 Symmetry=b1 - MO Center= 1.1D-15, 1.2D-15, 5.3D-01, r^2= 2.6D+00 + 38 -0.177962 3 O s 55 -0.113236 4 C pz + 52 -0.098167 4 C s 69 -0.093435 5 C pz + + Vector 26 Occ=0.000000D+00 E= 8.334903D-02 Symmetry=b1 + MO Center= -4.0D-16, 7.9D-16, 5.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.636672 4 C px 49 0.576191 4 C px + 53 0.636673 4 C px 49 0.576191 4 C px 67 -0.358180 5 C px 25 -0.342038 2 O px 39 -0.342038 3 O px 21 -0.298269 2 O px - 35 -0.298269 3 O px 11 0.248090 1 Na px + 35 -0.298269 3 O px 11 0.248089 1 Na px 63 -0.230564 5 C px 7 -0.152997 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.325932D-01 Symmetry=a1 - MO Center= 7.9D-16, 4.2D-17, -3.0D+00, r^2= 9.5D+00 + MO Center= 1.9D-15, 3.9D-15, -3.0D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.980378 1 Na s 10 -1.705582 1 Na s - 9 -0.424849 1 Na pz 13 0.369840 1 Na pz - 66 0.126836 5 C s 76 -0.089685 6 H s - 78 -0.089685 7 H s 5 0.075977 1 Na pz + 6 1.980379 1 Na s 10 -1.705582 1 Na s + 9 -0.424848 1 Na pz 13 0.369839 1 Na pz + 66 0.126835 5 C s 76 -0.089684 6 H s + 78 -0.089684 7 H s 5 0.075977 1 Na pz 23 0.074650 2 O pz 37 0.074650 3 O pz - + Vector 28 Occ=0.000000D+00 E= 1.508219D-01 Symmetry=a1 - MO Center= 2.4D-16, -2.4D-16, 2.4D+00, r^2= 4.6D+00 + MO Center= -2.2D-16, 1.4D-16, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.834263 5 C s 76 -1.413681 6 H s 78 -1.413681 7 H s 69 0.694288 5 C pz - 10 0.372028 1 Na s 13 0.252036 1 Na pz + 10 0.372027 1 Na s 13 0.252036 1 Na pz 65 0.245868 5 C pz 6 -0.221428 1 Na s 62 0.175022 5 C s 61 -0.121381 5 C s - - Vector 29 Occ=0.000000D+00 E= 1.678241D-01 Symmetry=b2 - MO Center= 2.8D-16, 9.3D-16, 9.4D-01, r^2= 9.5D+00 + + Vector 29 Occ=0.000000D+00 E= 1.678242D-01 Symmetry=b2 + MO Center= 9.9D-18, -1.4D-15, 9.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.268014 6 H s 78 -1.268014 7 H s - 68 1.151708 5 C py 8 0.851177 1 Na py + 76 1.268013 6 H s 78 -1.268013 7 H s + 68 1.151707 5 C py 8 0.851178 1 Na py 12 -0.484865 1 Na py 64 0.333138 5 C py 54 -0.152093 4 C py 4 -0.134260 1 Na py 50 0.106767 4 C py 24 0.067758 2 O s - + Vector 30 Occ=0.000000D+00 E= 1.772333D-01 Symmetry=b1 - MO Center= 4.3D-16, -8.2D-16, -2.0D+00, r^2= 7.8D+00 + MO Center= -3.0D-15, 6.7D-16, -2.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.380729 1 Na px 11 -0.861789 1 Na px @@ -12841,66 +13486,66 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.093338 3 O px 21 -0.090078 2 O px 35 -0.090078 3 O px 53 0.060384 4 C px 63 0.040624 5 C px 49 0.028084 4 C px - + Vector 31 Occ=0.000000D+00 E= 1.995489D-01 Symmetry=b2 - MO Center= 2.9D-30, 2.9D-16, -4.9D-01, r^2= 1.1D+01 + MO Center= -8.1D-17, -2.4D-16, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.166200 1 Na py 76 -1.024375 6 H s - 78 1.024375 7 H s 68 -0.905453 5 C py - 12 -0.698641 1 Na py 64 -0.273512 5 C py + 8 1.166199 1 Na py 76 -1.024377 6 H s + 78 1.024377 7 H s 68 -0.905455 5 C py + 12 -0.698641 1 Na py 64 -0.273513 5 C py 4 -0.176216 1 Na py 54 0.167610 4 C py 24 0.162374 2 O s 38 -0.162374 3 O s - + Vector 32 Occ=0.000000D+00 E= 2.328780D-01 Symmetry=a1 - MO Center= -2.4D-15, -6.0D-15, -1.0D+00, r^2= 8.1D+00 + MO Center= 7.3D-16, -6.6D-15, -1.0D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.490635 1 Na pz 52 1.266037 4 C s - 66 -1.195877 5 C s 6 0.894057 1 Na s - 69 0.890599 5 C pz 55 0.855713 4 C pz - 13 -0.733468 1 Na pz 10 -0.505925 1 Na s - 24 -0.332885 2 O s 38 -0.332885 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.817107D-01 Symmetry=a1 - MO Center= 2.5D-15, 7.6D-16, 9.7D-01, r^2= 5.2D+00 + 9 1.490639 1 Na pz 52 1.266023 4 C s + 66 -1.195870 5 C s 6 0.894058 1 Na s + 69 0.890589 5 C pz 55 0.855707 4 C pz + 13 -0.733469 1 Na pz 10 -0.505926 1 Na s + 24 -0.332884 2 O s 38 -0.332884 3 O s + + Vector 33 Occ=0.000000D+00 E= 2.817110D-01 Symmetry=a1 + MO Center= -4.0D-16, -2.2D-17, 9.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.961126 4 C s 69 1.960466 5 C pz - 66 -1.547406 5 C s 55 1.167204 4 C pz - 9 -0.645477 1 Na pz 6 -0.380222 1 Na s + 52 2.961132 4 C s 69 1.960476 5 C pz + 66 -1.547419 5 C s 55 1.167217 4 C pz + 9 -0.645469 1 Na pz 6 -0.380217 1 Na s 76 -0.377840 6 H s 78 -0.377840 7 H s 27 -0.356015 2 O pz 41 -0.356015 3 O pz - - Vector 34 Occ=0.000000D+00 E= 3.720139D-01 Symmetry=a1 - MO Center= 5.6D-15, -4.1D-14, -4.7D-02, r^2= 3.7D+00 + + Vector 34 Occ=0.000000D+00 E= 3.720144D-01 Symmetry=a1 + MO Center= -4.6D-17, 6.0D-16, -4.7D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.952438 4 C pz 52 -1.412628 4 C s - 66 -1.044333 5 C s 24 1.036738 2 O s - 38 1.036738 3 O s 69 1.013939 5 C pz - 26 0.765422 2 O py 40 -0.765422 3 O py - 51 0.416434 4 C pz 10 0.303259 1 Na s - - Vector 35 Occ=0.000000D+00 E= 3.831864D-01 Symmetry=b2 - MO Center= -1.3D-16, 5.3D-14, 6.1D-01, r^2= 4.7D+00 + 55 1.952434 4 C pz 52 -1.412641 4 C s + 66 -1.044326 5 C s 24 1.036740 2 O s + 38 1.036740 3 O s 69 1.013930 5 C pz + 26 0.765423 2 O py 40 -0.765423 3 O py + 51 0.416430 4 C pz 10 0.303257 1 Na s + + Vector 35 Occ=0.000000D+00 E= 3.831866D-01 Symmetry=b2 + MO Center= -4.7D-17, -2.5D-15, 6.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.588243 4 C py 24 1.555182 2 O s - 38 -1.555182 3 O s 68 -0.995839 5 C py - 76 -0.782900 6 H s 78 0.782900 7 H s - 26 0.495325 2 O py 40 0.495325 3 O py + 38 -1.555182 3 O s 68 -0.995838 5 C py + 76 -0.782898 6 H s 78 0.782898 7 H s + 26 0.495326 2 O py 40 0.495326 3 O py 27 0.465988 2 O pz 41 -0.465988 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.134188D-01 Symmetry=a2 - MO Center= -2.2D-16, 2.6D-15, -2.0D+00, r^2= 2.8D+00 + MO Center= 3.2D-16, 8.3D-16, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.996894 1 Na d -2 21 0.094839 2 O px 35 -0.094839 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.170810D-01 Symmetry=b1 - MO Center= -1.1D-15, 1.9D-15, -1.8D+00, r^2= 3.1D+00 + MO Center= 1.4D-15, 2.6D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.962098 1 Na d 1 53 -0.250063 4 C px @@ -12908,168 +13553,168 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 0.137957 3 O px 25 0.096999 2 O px 39 0.096999 3 O px 67 0.073653 5 C px 63 -0.034812 5 C px 31 -0.029223 2 O d 1 - - Vector 38 Occ=0.000000D+00 E= 4.201714D-01 Symmetry=a1 - MO Center= 6.2D-15, -1.2D-14, -1.6D+00, r^2= 4.1D+00 + + Vector 38 Occ=0.000000D+00 E= 4.201715D-01 Symmetry=a1 + MO Center= -7.1D-16, -6.4D-15, -1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.922488 1 Na d 2 55 0.738602 4 C pz - 69 0.691869 5 C pz 66 -0.546059 5 C s - 24 0.328878 2 O s 38 0.328878 3 O s - 51 0.254754 4 C pz 26 0.246395 2 O py - 40 -0.246395 3 O py 16 0.242993 1 Na d 0 - - Vector 39 Occ=0.000000D+00 E= 5.378442D-01 Symmetry=b2 - MO Center= -1.9D-17, -2.1D-14, -1.5D+00, r^2= 4.3D+00 + 18 0.922487 1 Na d 2 55 0.738610 4 C pz + 69 0.691873 5 C pz 66 -0.546062 5 C s + 24 0.328882 2 O s 38 0.328882 3 O s + 51 0.254756 4 C pz 26 0.246398 2 O py + 40 -0.246398 3 O py 16 0.242993 1 Na d 0 + + Vector 39 Occ=0.000000D+00 E= 5.378441D-01 Symmetry=b2 + MO Center= -1.3D-16, -7.9D-15, -1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.159177 1 Na d -1 54 -1.019948 4 C py + 15 1.159176 1 Na d -1 54 -1.019952 4 C py 8 0.411376 1 Na py 27 -0.406862 2 O pz - 41 0.406862 3 O pz 24 -0.264578 2 O s - 38 0.264578 3 O s 23 -0.245893 2 O pz - 37 0.245893 3 O pz 76 0.230446 6 H s - - Vector 40 Occ=0.000000D+00 E= 5.383393D-01 Symmetry=b1 - MO Center= -7.5D-15, -4.7D-17, 1.9D+00, r^2= 2.5D+00 + 41 0.406862 3 O pz 24 -0.264580 2 O s + 38 0.264580 3 O s 23 -0.245892 2 O pz + 37 0.245892 3 O pz 76 0.230446 6 H s + + Vector 40 Occ=0.000000D+00 E= 5.383392D-01 Symmetry=b1 + MO Center= 8.0D-17, 3.5D-17, 1.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 -1.015709 5 C px 63 0.981102 5 C px - 49 0.361531 4 C px 53 -0.243812 4 C px - 11 0.148634 1 Na px 17 -0.090502 1 Na d 1 + 67 -1.015710 5 C px 63 0.981103 5 C px + 49 0.361531 4 C px 53 -0.243811 4 C px + 11 0.148634 1 Na px 17 -0.090501 1 Na d 1 7 -0.062278 1 Na px 21 0.048843 2 O px 35 0.048843 3 O px 73 0.028204 5 C d 1 - - Vector 41 Occ=0.000000D+00 E= 5.622910D-01 Symmetry=a1 - MO Center= -6.7D-16, 3.2D-14, -1.0D+00, r^2= 4.6D+00 + + Vector 41 Occ=0.000000D+00 E= 5.622902D-01 Symmetry=a1 + MO Center= -1.5D-16, 3.3D-14, -1.0D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.094243 1 Na d 0 9 0.961364 1 Na pz - 69 0.816199 5 C pz 6 0.732296 1 Na s - 55 0.573039 4 C pz 48 -0.407620 4 C s - 18 -0.363542 1 Na d 2 66 -0.299489 5 C s - 52 0.296811 4 C s 27 0.293745 2 O pz - - Vector 42 Occ=0.000000D+00 E= 5.862999D-01 Symmetry=a1 - MO Center= -1.0D-14, 5.9D-15, 1.7D+00, r^2= 2.8D+00 + 16 1.094245 1 Na d 0 9 0.961363 1 Na pz + 69 0.816184 5 C pz 6 0.732293 1 Na s + 55 0.573035 4 C pz 48 -0.407617 4 C s + 18 -0.363543 1 Na d 2 66 -0.299486 5 C s + 52 0.296783 4 C s 27 0.293747 2 O pz + + Vector 42 Occ=0.000000D+00 E= 5.863000D-01 Symmetry=a1 + MO Center= -6.1D-17, 6.0D-15, 1.7D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.448357 5 C pz 52 1.075022 4 C s - 65 -0.821890 5 C pz 51 -0.596789 4 C pz - 55 0.590023 4 C pz 75 -0.303843 6 H s - 77 -0.303843 7 H s 16 -0.220079 1 Na d 0 - 66 -0.189146 5 C s 76 -0.147004 6 H s - - Vector 43 Occ=0.000000D+00 E= 6.423256D-01 Symmetry=b2 - MO Center= -1.4D-16, 2.2D-14, 6.3D-01, r^2= 1.7D+00 + 69 1.448364 5 C pz 52 1.075027 4 C s + 65 -0.821892 5 C pz 51 -0.596788 4 C pz + 55 0.590026 4 C pz 75 -0.303845 6 H s + 77 -0.303845 7 H s 16 -0.220066 1 Na d 0 + 66 -0.189145 5 C s 76 -0.147005 6 H s + + Vector 43 Occ=0.000000D+00 E= 6.423258D-01 Symmetry=b2 + MO Center= -2.5D-16, 2.0D-14, 6.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.188575 4 C py 50 -1.046405 4 C py - 24 0.430618 2 O s 38 -0.430618 3 O s - 68 0.261029 5 C py 22 -0.252093 2 O py - 36 -0.252093 3 O py 76 0.222310 6 H s - 78 -0.222310 7 H s 57 -0.132034 4 C d -1 - + 54 1.188569 4 C py 50 -1.046406 4 C py + 24 0.430614 2 O s 38 -0.430614 3 O s + 68 0.261030 5 C py 22 -0.252093 2 O py + 36 -0.252093 3 O py 76 0.222311 6 H s + 78 -0.222311 7 H s 57 -0.132034 4 C d -1 + Vector 44 Occ=0.000000D+00 E= 6.644931D-01 Symmetry=b1 - MO Center= -2.7D-15, -9.9D-16, 7.7D-01, r^2= 3.3D+00 + MO Center= -3.3D-16, -7.5D-16, 7.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.652672 4 C px 49 -0.916259 4 C px - 67 -0.903612 5 C px 63 0.380248 5 C px + 53 1.652673 4 C px 49 -0.916259 4 C px + 67 -0.903612 5 C px 63 0.380247 5 C px 17 0.373266 1 Na d 1 25 -0.205242 2 O px 39 -0.205242 3 O px 7 -0.169857 1 Na px 28 -0.050406 2 O d -2 42 0.050406 3 O d -2 - + Vector 45 Occ=0.000000D+00 E= 6.866337D-01 Symmetry=a1 - MO Center= 1.6D-14, -2.7D-14, 1.3D+00, r^2= 3.2D+00 + MO Center= 7.5D-17, -2.4D-14, 1.3D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.321118 4 C s 66 0.979969 5 C s - 48 -0.957730 4 C s 62 -0.922857 5 C s - 75 -0.425124 6 H s 77 -0.425124 7 H s - 65 0.316908 5 C pz 10 -0.273446 1 Na s - 16 -0.261602 1 Na d 0 13 -0.252724 1 Na pz - - Vector 46 Occ=0.000000D+00 E= 8.310693D-01 Symmetry=b2 - MO Center= 1.4D-18, 4.0D-15, 2.0D+00, r^2= 3.1D+00 + 52 1.321113 4 C s 66 0.979970 5 C s + 48 -0.957730 4 C s 62 -0.922856 5 C s + 75 -0.425125 6 H s 77 -0.425125 7 H s + 65 0.316909 5 C pz 10 -0.273446 1 Na s + 16 -0.261600 1 Na d 0 13 -0.252725 1 Na pz + + Vector 46 Occ=0.000000D+00 E= 8.310692D-01 Symmetry=b2 + MO Center= 5.7D-17, 1.8D-14, 2.0D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 3.605588 5 C py 54 -2.569819 4 C py - 76 1.980964 6 H s 78 -1.980964 7 H s - 64 -1.151059 5 C py 24 -1.136438 2 O s - 38 1.136438 3 O s 27 -0.404649 2 O pz - 41 0.404649 3 O pz 26 -0.336058 2 O py - - Vector 47 Occ=0.000000D+00 E= 8.951448D-01 Symmetry=a1 - MO Center= -6.0D-16, 9.8D-14, 5.9D-01, r^2= 4.3D+00 + 68 3.605587 5 C py 54 -2.569818 4 C py + 76 1.980965 6 H s 78 -1.980965 7 H s + 64 -1.151059 5 C py 24 -1.136437 2 O s + 38 1.136437 3 O s 27 -0.404648 2 O pz + 41 0.404648 3 O pz 26 -0.336057 2 O py + + Vector 47 Occ=0.000000D+00 E= 8.951450D-01 Symmetry=a1 + MO Center= 7.6D-17, 1.1D-13, 5.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.609311 4 C s 55 -2.132134 4 C pz - 48 -1.187174 4 C s 9 -1.181182 1 Na pz - 24 -1.108637 2 O s 38 -1.108637 3 O s - 6 -0.958377 1 Na s 16 -0.775202 1 Na d 0 - 66 0.756848 5 C s 76 -0.622394 6 H s - + 52 3.609302 4 C s 55 -2.132124 4 C pz + 48 -1.187174 4 C s 9 -1.181178 1 Na pz + 24 -1.108633 2 O s 38 -1.108633 3 O s + 6 -0.958373 1 Na s 16 -0.775199 1 Na d 0 + 66 0.756855 5 C s 76 -0.622399 6 H s + Vector 48 Occ=0.000000D+00 E= 9.359855D-01 Symmetry=a1 - MO Center= -2.4D-15, -6.4D-13, 1.5D+00, r^2= 4.7D+00 + MO Center= 1.6D-17, -3.4D-14, 1.5D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 3.062593 4 C pz 69 1.408421 5 C pz - 76 -1.142200 6 H s 78 -1.142200 7 H s - 62 -1.133991 5 C s 9 0.952575 1 Na pz - 6 0.825671 1 Na s 16 0.658049 1 Na d 0 - 24 0.651716 2 O s 38 0.651716 3 O s - + 55 3.062599 4 C pz 69 1.408420 5 C pz + 76 -1.142197 6 H s 78 -1.142197 7 H s + 62 -1.133991 5 C s 9 0.952580 1 Na pz + 6 0.825675 1 Na s 16 0.658052 1 Na d 0 + 24 0.651718 2 O s 38 0.651718 3 O s + Vector 49 Occ=0.000000D+00 E= 9.390796D-01 Symmetry=b2 - MO Center= 1.7D-15, 3.0D-13, 7.4D-01, r^2= 5.0D+00 + MO Center= 1.2D-15, -2.3D-13, 7.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.792190 4 C py 26 0.913736 2 O py - 40 0.913736 3 O py 24 0.813798 2 O s - 38 -0.813798 3 O s 68 -0.698989 5 C py - 75 -0.542261 6 H s 77 0.542261 7 H s + 54 1.792194 4 C py 26 0.913735 2 O py + 40 0.913735 3 O py 24 0.813799 2 O s + 38 -0.813799 3 O s 68 -0.698994 5 C py + 75 -0.542262 6 H s 77 0.542262 7 H s 27 0.500862 2 O pz 41 -0.500862 3 O pz - - Vector 50 Occ=0.000000D+00 E= 9.567369D-01 Symmetry=a1 - MO Center= -1.2D-16, 2.8D-13, 6.3D-02, r^2= 4.3D+00 + + Vector 50 Occ=0.000000D+00 E= 9.567370D-01 Symmetry=a1 + MO Center= 8.2D-17, 1.8D-13, 6.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.465402 4 C s 66 -2.138857 5 C s + 52 2.465408 4 C s 66 -2.138862 5 C s 26 -1.040876 2 O py 40 1.040876 3 O py - 55 0.745086 4 C pz 62 0.650346 5 C s - 69 0.597775 5 C pz 22 0.576775 2 O py + 55 0.745083 4 C pz 62 0.650350 5 C s + 69 0.597777 5 C pz 22 0.576775 2 O py 36 -0.576775 3 O py 24 -0.443991 2 O s - - Vector 51 Occ=0.000000D+00 E= 9.837028D-01 Symmetry=a2 - MO Center= -1.7D-15, -3.4D-16, -1.4D-02, r^2= 2.7D+00 + + Vector 51 Occ=0.000000D+00 E= 9.837025D-01 Symmetry=a2 + MO Center= -1.4D-15, -1.3D-14, -1.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.803664 2 O px 39 -0.803664 3 O px 21 -0.676788 2 O px 35 0.676788 3 O px 14 0.216118 1 Na d -2 70 -0.051221 5 C d -2 28 -0.031574 2 O d -2 42 -0.031574 3 O d -2 - - Vector 52 Occ=0.000000D+00 E= 1.080935D+00 Symmetry=b2 - MO Center= -1.7D-16, 2.9D-14, 8.9D-01, r^2= 3.7D+00 + + Vector 52 Occ=0.000000D+00 E= 1.080936D+00 Symmetry=b2 + MO Center= 1.9D-16, -1.9D-14, 8.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.345281 4 C py 68 -1.709652 5 C py - 24 0.898753 2 O s 38 -0.898753 3 O s - 75 -0.608871 6 H s 77 0.608871 7 H s + 54 2.345281 4 C py 68 -1.709651 5 C py + 24 0.898754 2 O s 38 -0.898754 3 O s + 75 -0.608870 6 H s 77 0.608870 7 H s 26 -0.477959 2 O py 40 -0.477959 3 O py - 22 0.408507 2 O py 36 0.408507 3 O py - - Vector 53 Occ=0.000000D+00 E= 1.093074D+00 Symmetry=a1 - MO Center= 4.2D-17, -6.2D-14, 1.2D+00, r^2= 3.9D+00 + 22 0.408508 2 O py 36 0.408508 3 O py + + Vector 53 Occ=0.000000D+00 E= 1.093075D+00 Symmetry=a1 + MO Center= -1.3D-16, -2.0D-14, 1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 6.487849 5 C s 55 -4.919747 4 C pz - 52 -3.278251 4 C s 69 -1.963152 5 C pz - 62 -1.465137 5 C s 48 1.050815 4 C s + 66 6.487847 5 C s 55 -4.919748 4 C pz + 52 -3.278252 4 C s 69 -1.963152 5 C pz + 62 -1.465135 5 C s 48 1.050815 4 C s 9 -0.853154 1 Na pz 6 -0.785181 1 Na s 26 -0.703836 2 O py 40 0.703836 3 O py - + Vector 54 Occ=0.000000D+00 E= 1.109623D+00 Symmetry=b1 - MO Center= -5.7D-15, 1.1D-15, -2.5D-02, r^2= 3.1D+00 + MO Center= 4.6D-17, 1.4D-14, -2.5D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.059818 2 O px 39 1.059818 3 O px @@ -13077,49 +13722,49 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -0.662200 3 O px 17 0.263071 1 Na d 1 7 -0.200332 1 Na px 67 0.146454 5 C px 49 0.111430 4 C px 73 -0.064662 5 C d 1 - + Vector 55 Occ=0.000000D+00 E= 1.178511D+00 Symmetry=a1 - MO Center= 6.7D-16, -3.4D-15, 1.8D-01, r^2= 3.5D+00 + MO Center= 1.7D-17, -2.2D-14, 1.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.849472 4 C s 27 -1.250617 2 O pz - 41 -1.250617 3 O pz 6 -0.890526 1 Na s - 9 -0.851615 1 Na pz 24 -0.697180 2 O s + 52 1.849476 4 C s 27 -1.250617 2 O pz + 41 -1.250617 3 O pz 6 -0.890527 1 Na s + 9 -0.851617 1 Na pz 24 -0.697180 2 O s 38 -0.697180 3 O s 23 0.603769 2 O pz - 37 0.603769 3 O pz 55 -0.523070 4 C pz - + 37 0.603769 3 O pz 55 -0.523074 4 C pz + Vector 56 Occ=0.000000D+00 E= 1.326625D+00 Symmetry=b2 - MO Center= -4.7D-17, -4.1D-15, -1.2D-01, r^2= 3.8D+00 + MO Center= -7.7D-17, 1.8D-14, -1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.421359 2 O pz 41 -1.421359 3 O pz - 54 1.172371 4 C py 8 -0.705225 1 Na py + 27 1.421358 2 O pz 41 -1.421358 3 O pz + 54 1.172368 4 C py 8 -0.705225 1 Na py 15 -0.672794 1 Na d -1 23 -0.650827 2 O pz - 37 0.650827 3 O pz 68 0.583523 5 C py - 24 0.438754 2 O s 38 -0.438754 3 O s - + 37 0.650827 3 O pz 68 0.583525 5 C py + 24 0.438752 2 O s 38 -0.438752 3 O s + Vector 57 Occ=0.000000D+00 E= 1.374663D+00 Symmetry=b1 - MO Center= 3.4D-17, 7.1D-14, 9.8D-01, r^2= 1.6D+00 + MO Center= 2.7D-17, 7.0D-14, 9.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.605000 4 C d 1 73 -0.536464 5 C d 1 + 59 0.604999 4 C d 1 73 -0.536464 5 C d 1 53 0.291376 4 C px 28 0.226541 2 O d -2 42 -0.226541 3 O d -2 25 -0.125655 2 O px 39 -0.125655 3 O px 17 0.119539 1 Na d 1 63 0.116845 5 C px 49 -0.098641 4 C px - + Vector 58 Occ=0.000000D+00 E= 1.441435D+00 Symmetry=a2 - MO Center= -6.6D-17, -1.1D-14, 4.2D-01, r^2= 1.6D+00 + MO Center= 8.1D-17, -1.1D-14, 4.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.594940 4 C d -2 28 -0.284307 2 O d -2 42 -0.284307 3 O d -2 70 0.282638 5 C d -2 31 0.256574 2 O d 1 45 -0.256574 3 O d 1 25 0.141052 2 O px 39 -0.141052 3 O px - 14 0.085462 1 Na d -2 21 0.048259 2 O px - + 14 0.085462 1 Na d -2 21 0.048258 2 O px + Vector 59 Occ=0.000000D+00 E= 1.652900D+00 Symmetry=a2 - MO Center= 3.8D-16, 6.6D-15, 1.9D+00, r^2= 1.0D+00 + MO Center= 6.9D-17, 6.1D-15, 1.9D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.952812 5 C d -2 28 0.141858 2 O d -2 @@ -13127,39 +13772,39 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.103797 2 O d 1 45 0.103797 3 O d 1 21 -0.058454 2 O px 35 0.058454 3 O px 25 0.039449 2 O px 39 -0.039449 3 O px - - Vector 60 Occ=0.000000D+00 E= 1.728793D+00 Symmetry=a1 - MO Center= 1.3D-16, -2.5D-14, -1.4D-01, r^2= 2.9D+00 + + Vector 60 Occ=0.000000D+00 E= 1.728794D+00 Symmetry=a1 + MO Center= 1.3D-16, -3.1D-14, -1.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.402419 2 O s 38 2.402419 3 O s - 55 1.610452 4 C pz 20 -1.087156 2 O s - 34 -1.087156 3 O s 26 0.885785 2 O py - 40 -0.885785 3 O py 9 -0.876545 1 Na pz - 6 -0.827284 1 Na s 52 -0.777275 4 C s - + 24 2.402416 2 O s 38 2.402416 3 O s + 55 1.610457 4 C pz 20 -1.087154 2 O s + 34 -1.087154 3 O s 26 0.885784 2 O py + 40 -0.885784 3 O py 9 -0.876543 1 Na pz + 6 -0.827282 1 Na s 52 -0.777267 4 C s + Vector 61 Occ=0.000000D+00 E= 1.771052D+00 Symmetry=a1 - MO Center= -4.9D-17, 7.3D-14, 6.2D-01, r^2= 2.0D+00 + MO Center= 1.5D-17, 8.9D-14, 6.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.628759 4 C s 66 -1.158771 5 C s - 24 -1.062457 2 O s 38 -1.062457 3 O s - 55 0.782457 4 C pz 48 -0.598356 4 C s - 20 0.521994 2 O s 34 0.521994 3 O s - 27 -0.416500 2 O pz 41 -0.416500 3 O pz - + 52 2.628765 4 C s 66 -1.158766 5 C s + 24 -1.062470 2 O s 38 -1.062470 3 O s + 55 0.782447 4 C pz 48 -0.598355 4 C s + 20 0.521999 2 O s 34 0.521999 3 O s + 27 -0.416499 2 O pz 41 -0.416499 3 O pz + Vector 62 Occ=0.000000D+00 E= 1.833655D+00 Symmetry=b2 - MO Center= 3.7D-17, 2.0D-13, 1.5D-01, r^2= 2.0D+00 + MO Center= -2.2D-18, 2.1D-13, 1.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.558302 2 O d 0 44 -0.558302 3 O d 0 - 57 -0.478378 4 C d -1 68 0.476997 5 C py - 24 0.372044 2 O s 38 -0.372044 3 O s - 22 0.274582 2 O py 36 0.274582 3 O py - 15 0.265965 1 Na d -1 8 0.231183 1 Na py - + 30 0.558303 2 O d 0 44 -0.558303 3 O d 0 + 57 -0.478377 4 C d -1 68 0.476989 5 C py + 24 0.372059 2 O s 38 -0.372059 3 O s + 22 0.274581 2 O py 36 0.274581 3 O py + 15 0.265966 1 Na d -1 8 0.231184 1 Na py + Vector 63 Occ=0.000000D+00 E= 1.857130D+00 Symmetry=a2 - MO Center= 9.0D-16, 1.8D-11, -4.1D-02, r^2= 1.9D+00 + MO Center= 8.9D-16, 1.8D-11, -4.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.546310 2 O d 1 45 -0.546310 3 O d 1 @@ -13167,9 +13812,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 0.113731 1 Na d -2 25 0.080163 2 O px 39 -0.080163 3 O px 21 -0.052790 2 O px 35 0.052790 3 O px - - Vector 64 Occ=0.000000D+00 E= 1.859421D+00 Symmetry=b1 - MO Center= -4.3D-17, -1.8D-11, 2.9D-01, r^2= 2.4D+00 + + Vector 64 Occ=0.000000D+00 E= 1.859420D+00 Symmetry=b1 + MO Center= -2.4D-17, -1.8D-11, 2.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.595362 2 O d 1 45 0.595362 3 O d 1 @@ -13177,49 +13822,49 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 -0.239122 3 O d -2 17 0.191745 1 Na d 1 67 0.144180 5 C px 59 0.142512 4 C d 1 53 -0.129104 4 C px 7 -0.126287 1 Na px - - Vector 65 Occ=0.000000D+00 E= 1.897463D+00 Symmetry=b2 - MO Center= -7.6D-16, 6.6D-14, 8.3D-02, r^2= 2.5D+00 + + Vector 65 Occ=0.000000D+00 E= 1.897464D+00 Symmetry=b2 + MO Center= -7.6D-16, 4.6D-14, 8.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 3.384002 4 C py 24 3.187762 2 O s - 38 -3.187762 3 O s 68 -1.547168 5 C py + 54 3.384003 4 C py 24 3.187761 2 O s + 38 -3.187761 3 O s 68 -1.547170 5 C py 20 -1.135650 2 O s 34 1.135650 3 O s - 26 0.745158 2 O py 40 0.745158 3 O py - 76 -0.532101 6 H s 78 0.532101 7 H s - + 26 0.745159 2 O py 40 0.745159 3 O py + 76 -0.532102 6 H s 78 0.532102 7 H s + Vector 66 Occ=0.000000D+00 E= 1.946465D+00 Symmetry=a1 - MO Center= 1.4D-16, -8.3D-14, 4.6D-01, r^2= 2.5D+00 + MO Center= 1.5D-16, -6.4D-14, 4.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 2.344110 4 C pz 52 -1.816346 4 C s - 66 -1.083017 5 C s 24 1.064360 2 O s - 38 1.064360 3 O s 9 0.771942 1 Na pz - 6 0.714484 1 Na s 26 0.529228 2 O py - 40 -0.529228 3 O py 60 0.499621 4 C d 2 - + 55 2.344107 4 C pz 52 -1.816343 4 C s + 66 -1.083016 5 C s 24 1.064356 2 O s + 38 1.064356 3 O s 9 0.771943 1 Na pz + 6 0.714485 1 Na s 26 0.529227 2 O py + 40 -0.529227 3 O py 60 0.499621 4 C d 2 + Vector 67 Occ=0.000000D+00 E= 1.996772D+00 Symmetry=b2 - MO Center= -1.9D-17, 3.8D-14, 3.4D-01, r^2= 2.3D+00 + MO Center= 2.5D-17, 1.8D-14, 3.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.322981 4 C py 24 1.468569 2 O s - 38 -1.468569 3 O s 68 -0.930496 5 C py + 54 2.322979 4 C py 24 1.468567 2 O s + 38 -1.468567 3 O s 68 -0.930495 5 C py 27 0.614316 2 O pz 41 -0.614316 3 O pz - 32 0.461383 2 O d 2 46 -0.461383 3 O d 2 - 71 0.422155 5 C d -1 57 -0.411753 4 C d -1 - + 32 0.461384 2 O d 2 46 -0.461384 3 O d 2 + 71 0.422153 5 C d -1 57 -0.411752 4 C d -1 + Vector 68 Occ=0.000000D+00 E= 2.038193D+00 Symmetry=a1 - MO Center= 8.6D-17, -2.2D-13, 1.2D+00, r^2= 2.4D+00 + MO Center= 9.9D-17, -2.1D-13, 1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.514817 5 C s 55 -0.767581 4 C pz - 74 -0.738461 5 C d 2 24 -0.518783 2 O s - 38 -0.518783 3 O s 62 -0.453075 5 C s - 69 -0.444760 5 C pz 75 -0.417191 6 H s - 77 -0.417191 7 H s 30 -0.331135 2 O d 0 - + 66 1.514818 5 C s 55 -0.767583 4 C pz + 74 -0.738460 5 C d 2 24 -0.518784 2 O s + 38 -0.518784 3 O s 62 -0.453074 5 C s + 69 -0.444760 5 C pz 75 -0.417190 6 H s + 77 -0.417190 7 H s 30 -0.331134 2 O d 0 + Vector 69 Occ=0.000000D+00 E= 2.072915D+00 Symmetry=b1 - MO Center= 3.8D-17, -2.5D-14, 8.0D-01, r^2= 2.3D+00 + MO Center= 1.6D-17, -2.5D-14, 8.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.673817 5 C d 1 53 -0.593849 4 C px @@ -13227,294 +13872,294 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 0.395505 2 O d -2 42 -0.395505 3 O d -2 25 0.315481 2 O px 39 0.315481 3 O px 67 0.273378 5 C px 49 -0.240581 4 C px - + Vector 70 Occ=0.000000D+00 E= 2.117020D+00 Symmetry=b2 - MO Center= -3.8D-17, 2.2D-14, 1.4D+00, r^2= 2.4D+00 + MO Center= -3.8D-17, 1.1D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.129119 4 C py 24 1.584841 2 O s - 38 -1.584841 3 O s 68 -1.345510 5 C py - 71 -0.757900 5 C d -1 75 -0.642211 6 H s - 77 0.642211 7 H s 20 -0.506922 2 O s - 34 0.506922 3 O s 27 0.480175 2 O pz - + 54 2.129117 4 C py 24 1.584841 2 O s + 38 -1.584841 3 O s 68 -1.345509 5 C py + 71 -0.757901 5 C d -1 75 -0.642212 6 H s + 77 0.642212 7 H s 20 -0.506923 2 O s + 34 0.506923 3 O s 27 0.480174 2 O pz + Vector 71 Occ=0.000000D+00 E= 2.190280D+00 Symmetry=a1 - MO Center= 6.8D-17, -5.4D-14, 1.3D+00, r^2= 2.0D+00 + MO Center= 6.0D-17, -4.7D-14, 1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.274559 4 C pz 69 0.771779 5 C pz - 66 -0.727420 5 C s 72 -0.584421 5 C d 0 - 74 -0.580718 5 C d 2 24 0.556952 2 O s - 38 0.556952 3 O s 60 0.508636 4 C d 2 - 48 0.358632 4 C s 51 0.342477 4 C pz - - Vector 72 Occ=0.000000D+00 E= 2.456625D+00 Symmetry=a1 - MO Center= 3.1D-16, -1.8D-15, 1.2D+00, r^2= 1.8D+00 + 55 1.274558 4 C pz 69 0.771778 5 C pz + 66 -0.727418 5 C s 72 -0.584421 5 C d 0 + 74 -0.580719 5 C d 2 24 0.556950 2 O s + 38 0.556950 3 O s 60 0.508636 4 C d 2 + 48 0.358633 4 C s 51 0.342476 4 C pz + + Vector 72 Occ=0.000000D+00 E= 2.456626D+00 Symmetry=a1 + MO Center= 3.2D-16, -2.5D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 3.053924 5 C s 52 -2.525595 4 C s - 55 -2.239818 4 C pz 69 -1.464726 5 C pz + 66 3.053923 5 C s 52 -2.525591 4 C s + 55 -2.239819 4 C pz 69 -1.464725 5 C pz 72 0.852232 5 C d 0 60 0.629242 4 C d 2 - 58 -0.524424 4 C d 0 48 0.438312 4 C s - 51 -0.393096 4 C pz 65 -0.358838 5 C pz - + 58 -0.524424 4 C d 0 48 0.438313 4 C s + 51 -0.393097 4 C pz 65 -0.358838 5 C pz + Vector 73 Occ=0.000000D+00 E= 2.497940D+00 Symmetry=b1 - MO Center= -1.8D-16, -3.5D-14, 4.8D-01, r^2= 1.7D+00 + MO Center= -2.3D-16, -3.6D-14, 4.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.894062 4 C d 1 28 -0.594339 2 O d -2 + 59 0.894063 4 C d 1 28 -0.594339 2 O d -2 42 0.594339 3 O d -2 73 0.427555 5 C d 1 25 -0.292240 2 O px 39 -0.292240 3 O px 53 0.225306 4 C px 49 0.190989 4 C px 17 -0.069778 1 Na d 1 7 0.060465 1 Na px - + Vector 74 Occ=0.000000D+00 E= 2.665840D+00 Symmetry=a2 - MO Center= 5.3D-17, -3.6D-15, 3.2D-01, r^2= 1.6D+00 + MO Center= 7.8D-17, -2.0D-15, 3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.037070 4 C d -2 28 0.547419 2 O d -2 42 0.547419 3 O d -2 31 -0.422772 2 O d 1 45 0.422772 3 O d 1 25 0.252099 2 O px 39 -0.252099 3 O px 70 -0.108734 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.812020D+00 Symmetry=b2 - MO Center= -1.6D-17, 1.4D-13, 5.3D-01, r^2= 2.1D+00 + MO Center= -2.7D-17, 1.4D-13, 5.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.314105 2 O s 38 -2.314105 3 O s - 54 2.139006 4 C py 27 0.920858 2 O pz - 41 -0.920858 3 O pz 50 0.877533 4 C py - 20 -0.841048 2 O s 34 0.841048 3 O s - 26 0.828050 2 O py 40 0.828050 3 O py - + 24 2.314114 2 O s 38 -2.314114 3 O s + 54 2.139013 4 C py 27 0.920860 2 O pz + 41 -0.920860 3 O pz 50 0.877537 4 C py + 20 -0.841050 2 O s 34 0.841050 3 O s + 26 0.828054 2 O py 40 0.828054 3 O py + Vector 76 Occ=0.000000D+00 E= 2.940837D+00 Symmetry=a1 - MO Center= -6.4D-19, -5.4D-13, 1.7D-01, r^2= 2.2D+00 + MO Center= -3.9D-18, -4.5D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.610126 4 C s 24 2.499881 2 O s - 38 2.499881 3 O s 55 1.726246 4 C pz - 26 1.441675 2 O py 40 -1.441675 3 O py - 48 -1.380033 4 C s 32 -0.720179 2 O d 2 - 46 -0.720179 3 O d 2 20 -0.714204 2 O s - + 52 -2.610128 4 C s 24 2.499883 2 O s + 38 2.499883 3 O s 55 1.726246 4 C pz + 26 1.441676 2 O py 40 -1.441676 3 O py + 48 -1.380034 4 C s 32 -0.720180 2 O d 2 + 46 -0.720180 3 O d 2 20 -0.714204 2 O s + Vector 77 Occ=0.000000D+00 E= 3.006641D+00 Symmetry=b2 - MO Center= 7.9D-17, 3.4D-13, 5.0D-01, r^2= 2.1D+00 + MO Center= 5.8D-17, 2.5D-13, 5.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.861854 2 O s 38 -1.861854 3 O s - 54 1.499415 4 C py 57 -1.168717 4 C d -1 - 50 1.116187 4 C py 26 0.906964 2 O py - 40 0.906964 3 O py 32 -0.610314 2 O d 2 - 46 0.610314 3 O d 2 68 -0.575208 5 C py - - Vector 78 Occ=0.000000D+00 E= 3.115804D+00 Symmetry=a1 - MO Center= -3.0D-17, 2.2D-14, 3.7D-01, r^2= 1.8D+00 + 24 1.861846 2 O s 38 -1.861846 3 O s + 54 1.499407 4 C py 57 -1.168719 4 C d -1 + 50 1.116184 4 C py 26 0.906961 2 O py + 40 0.906961 3 O py 32 -0.610313 2 O d 2 + 46 0.610313 3 O d 2 68 -0.575206 5 C py + + Vector 78 Occ=0.000000D+00 E= 3.115805D+00 Symmetry=a1 + MO Center= -3.0D-17, 4.1D-14, 3.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.056913 4 C s 58 -1.003949 4 C d 0 - 60 -0.912115 4 C d 2 24 -0.764247 2 O s - 38 -0.764247 3 O s 29 -0.740762 2 O d -1 - 43 0.740762 3 O d -1 27 -0.623687 2 O pz - 41 -0.623687 3 O pz 48 0.590572 4 C s - - + 52 1.056909 4 C s 58 -1.003950 4 C d 0 + 60 -0.912115 4 C d 2 24 -0.764243 2 O s + 38 -0.764243 3 O s 29 -0.740761 2 O d -1 + 43 0.740761 3 O d -1 27 -0.623687 2 O pz + 41 -0.623687 3 O pz 48 0.590570 4 C s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-3.844452D+01 Symmetry=a1 - MO Center= -1.4D-23, -3.5D-21, -2.0D+00, r^2= 7.7D-03 + MO Center= -1.4D-23, 9.5D-22, -2.0D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997729 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909195D+01 Symmetry=b2 - MO Center= -1.9D-17, -1.0D-10, -4.5D-03, r^2= 1.3D+00 + MO Center= -2.2D-17, 7.4D-11, -4.5D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703723 2 O s 33 -0.703723 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909188D+01 Symmetry=a1 - MO Center= 1.4D-28, 1.0D-10, -4.5D-03, r^2= 1.3D+00 + MO Center= -8.3D-21, -7.4D-11, -4.5D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703687 2 O s 33 0.703687 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027654D+01 Symmetry=a1 - MO Center= 4.6D-20, 3.1D-18, 6.0D-01, r^2= 2.8D-02 + MO Center= 1.8D-20, -2.6D-17, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995121 4 C s 48 0.036734 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.018159D+01 Symmetry=a1 - MO Center= 5.7D-21, 5.5D-19, 2.1D+00, r^2= 2.8D-02 + MO Center= 9.1D-21, -3.8D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.995203 5 C s 62 0.033901 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.182028D+00 Symmetry=a1 - MO Center= 6.6D-18, -2.4D-18, -2.0D+00, r^2= 2.1D-01 + MO Center= 4.2D-18, 2.4D-18, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026775 1 Na s 1 -0.246126 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.114764D+00 Symmetry=a1 - MO Center= -1.0D-15, 8.1D-16, -2.0D+00, r^2= 3.3D-01 + MO Center= 5.1D-14, -1.1D-15, -2.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.984230 1 Na pz 24 0.039960 2 O s - 38 0.039960 3 O s 20 0.034911 2 O s + 5 0.984230 1 Na pz 24 0.039961 2 O s + 38 0.039961 3 O s 20 0.034911 2 O s 34 0.034911 3 O s 48 0.028303 4 C s - + Vector 8 Occ=1.000000D+00 E=-1.114752D+00 Symmetry=b1 - MO Center= 1.0D-15, -4.3D-17, -2.0D+00, r^2= 2.4D-01 + MO Center= -5.1D-14, -1.2D-17, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.996047 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.113830D+00 Symmetry=b2 - MO Center= -6.0D-17, -6.1D-16, -2.0D+00, r^2= 2.4D-01 + MO Center= 3.4D-17, 1.1D-15, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.995047 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.020543D+00 Symmetry=a1 - MO Center= -5.8D-18, 1.6D-14, 1.5D-01, r^2= 1.2D+00 + MO Center= 1.4D-17, 1.3D-14, 1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.278590 2 O s 34 0.278590 3 O s 24 0.272646 2 O s 38 0.272646 3 O s 48 0.259117 4 C s 5 -0.150252 1 Na pz 47 -0.134520 4 C s 19 -0.129197 2 O s - 33 -0.129197 3 O s 22 0.099449 2 O py - - Vector 11 Occ=1.000000D+00 E=-9.283380D-01 Symmetry=b2 - MO Center= 2.5D-16, -1.7D-14, 1.5D-01, r^2= 1.4D+00 + 33 -0.129197 3 O s 22 0.099448 2 O py + + Vector 11 Occ=1.000000D+00 E=-9.283378D-01 Symmetry=b2 + MO Center= 4.8D-17, -1.4D-14, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.335725 2 O s 38 -0.335725 3 O s 20 0.329887 2 O s 34 -0.329887 3 O s 50 -0.258689 4 C py 19 -0.151435 2 O s - 33 0.151435 3 O s 22 0.076557 2 O py - 36 0.076557 3 O py 23 0.051748 2 O pz - - Vector 12 Occ=1.000000D+00 E=-6.836982D-01 Symmetry=a1 - MO Center= 1.7D-16, 6.7D-16, 1.7D+00, r^2= 1.4D+00 + 33 0.151435 3 O s 22 0.076556 2 O py + 36 0.076556 3 O py 23 0.051747 2 O pz + + Vector 12 Occ=1.000000D+00 E=-6.836980D-01 Symmetry=a1 + MO Center= 1.2D-16, 6.4D-16, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.356274 5 C s 66 0.309451 5 C s - 51 0.229652 4 C pz 61 -0.182403 5 C s - 48 0.141393 4 C s 75 0.126103 6 H s - 77 0.126103 7 H s 24 -0.119426 2 O s + 51 0.229651 4 C pz 61 -0.182403 5 C s + 48 0.141393 4 C s 75 0.126104 6 H s + 77 0.126104 7 H s 24 -0.119426 2 O s 38 -0.119426 3 O s 52 0.105720 4 C s - + Vector 13 Occ=1.000000D+00 E=-5.038795D-01 Symmetry=a1 - MO Center= -1.6D-16, 2.4D-15, 1.2D+00, r^2= 2.8D+00 + MO Center= -3.7D-17, -1.3D-15, 1.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.295038 5 C pz 48 0.269660 4 C s - 52 0.227080 4 C s 24 -0.223037 2 O s + 52 0.227081 4 C s 24 -0.223037 2 O s 38 -0.223037 3 O s 75 -0.144224 6 H s 77 -0.144224 7 H s 20 -0.143243 2 O s 34 -0.143243 3 O s 22 0.141211 2 O py - - Vector 14 Occ=1.000000D+00 E=-4.378341D-01 Symmetry=b2 - MO Center= -1.3D-15, -2.9D-14, 1.3D+00, r^2= 2.8D+00 + + Vector 14 Occ=1.000000D+00 E=-4.378342D-01 Symmetry=b2 + MO Center= 4.1D-16, -3.5D-14, 1.3D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.349894 5 C py 50 0.230943 4 C py + 64 0.349894 5 C py 50 0.230942 4 C py 75 -0.180528 6 H s 77 0.180528 7 H s 23 -0.176036 2 O pz 37 0.176036 3 O pz 24 0.174849 2 O s 38 -0.174849 3 O s - 68 0.148693 5 C py 22 -0.133885 2 O py - - Vector 15 Occ=1.000000D+00 E=-4.313160D-01 Symmetry=a1 - MO Center= -7.2D-16, 3.3D-14, 5.7D-01, r^2= 2.4D+00 + 68 0.148693 5 C py 22 -0.133884 2 O py + + Vector 15 Occ=1.000000D+00 E=-4.313159D-01 Symmetry=a1 + MO Center= -1.1D-15, 3.2D-14, 5.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 0.348361 4 C pz 22 -0.299491 2 O py - 36 0.299491 3 O py 65 -0.234658 5 C pz + 51 0.348361 4 C pz 22 -0.299490 2 O py + 36 0.299490 3 O py 65 -0.234658 5 C pz 24 0.201589 2 O s 38 0.201589 3 O s 26 -0.175345 2 O py 40 0.175345 3 O py 69 -0.127089 5 C pz 20 0.109645 2 O s - - Vector 16 Occ=1.000000D+00 E=-3.916457D-01 Symmetry=b1 - MO Center= 3.9D-16, -5.6D-15, 3.1D-01, r^2= 1.6D+00 + + Vector 16 Occ=1.000000D+00 E=-3.916458D-01 Symmetry=b1 + MO Center= 1.1D-15, 8.4D-15, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.382984 4 C px 21 0.309931 2 O px - 35 0.309931 3 O px 53 0.207151 4 C px + 49 0.382984 4 C px 21 0.309932 2 O px + 35 0.309932 3 O px 53 0.207151 4 C px 25 0.194257 2 O px 39 0.194257 3 O px 63 0.090481 5 C px 67 0.050442 5 C px - - Vector 17 Occ=1.000000D+00 E=-3.837142D-01 Symmetry=b2 - MO Center= 5.2D-16, -4.3D-15, 9.4D-01, r^2= 3.2D+00 + + Vector 17 Occ=1.000000D+00 E=-3.837140D-01 Symmetry=b2 + MO Center= -4.4D-16, 5.8D-15, 9.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.286132 4 C py 64 -0.279920 5 C py + 50 0.286133 4 C py 64 -0.279919 5 C py 22 -0.246849 2 O py 36 -0.246849 3 O py 23 -0.182499 2 O pz 37 0.182499 3 O pz 75 0.171618 6 H s 76 0.172043 6 H s 77 -0.171618 7 H s 78 -0.172043 7 H s - - Vector 18 Occ=1.000000D+00 E=-2.599543D-01 Symmetry=a1 - MO Center= -1.8D-16, 2.6D-14, 2.1D-01, r^2= 2.3D+00 + + Vector 18 Occ=1.000000D+00 E=-2.599544D-01 Symmetry=a1 + MO Center= -3.2D-16, 2.1D-14, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.403491 2 O pz 37 0.403491 3 O pz 27 0.281587 2 O pz 41 0.281587 3 O pz - 65 0.234216 5 C pz 66 -0.221059 5 C s - 6 -0.187787 1 Na s 51 -0.145334 4 C pz - 9 -0.102731 1 Na pz 69 0.100102 5 C pz - - Vector 19 Occ=1.000000D+00 E=-2.466296D-01 Symmetry=a2 - MO Center= -2.0D-15, 8.4D-15, 7.5D-03, r^2= 1.8D+00 + 65 0.234216 5 C pz 66 -0.221060 5 C s + 6 -0.187787 1 Na s 51 -0.145335 4 C pz + 9 -0.102732 1 Na pz 69 0.100103 5 C pz + + Vector 19 Occ=1.000000D+00 E=-2.466298D-01 Symmetry=a2 + MO Center= 7.2D-17, -7.5D-15, 7.5D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.451714 2 O px 35 -0.451714 3 O px + 21 0.451715 2 O px 35 -0.451715 3 O px 25 0.361830 2 O px 39 -0.361830 3 O px 56 -0.042328 4 C d -2 - - Vector 20 Occ=1.000000D+00 E=-2.392003D-01 Symmetry=b2 - MO Center= 2.3D-15, -2.9D-14, 9.3D-02, r^2= 2.1D+00 + + Vector 20 Occ=1.000000D+00 E=-2.392004D-01 Symmetry=b2 + MO Center= -3.2D-16, -2.4D-14, 9.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.335042 2 O pz 37 0.335042 3 O pz 22 0.320988 2 O py 36 0.320988 3 O py 26 0.259674 2 O py 40 0.259674 3 O py 27 -0.228107 2 O pz 41 0.228107 3 O pz - 54 0.148603 4 C py 8 -0.072852 1 Na py - - Vector 21 Occ=0.000000D+00 E=-9.013355D-02 Symmetry=b1 - MO Center= -1.8D-16, -3.9D-15, 1.5D+00, r^2= 2.1D+00 + 54 0.148603 4 C py 8 -0.072851 1 Na py + + Vector 21 Occ=0.000000D+00 E=-9.013354D-02 Symmetry=b1 + MO Center= -1.6D-16, -2.3D-15, 1.5D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.490307 5 C px 63 0.451982 5 C px 21 -0.215907 2 O px 35 -0.215907 3 O px 25 -0.184936 2 O px 39 -0.184936 3 O px - 49 0.160786 4 C px 53 0.097495 4 C px + 49 0.160786 4 C px 53 0.097496 4 C px 7 -0.080143 1 Na px 59 -0.034942 4 C d 1 - - Vector 22 Occ=0.000000D+00 E=-3.751603D-03 Symmetry=a1 - MO Center= -1.4D-15, 5.1D-15, -2.3D+00, r^2= 9.0D+00 + + Vector 22 Occ=0.000000D+00 E=-3.751584D-03 Symmetry=a1 + MO Center= 8.6D-15, -2.6D-15, -2.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.142506 1 Na s 2 -0.199217 1 Na s - 66 -0.178339 5 C s 24 -0.129359 2 O s - 38 -0.129359 3 O s 9 -0.112633 1 Na pz + 66 -0.178339 5 C s 24 -0.129358 2 O s + 38 -0.129358 3 O s 9 -0.112633 1 Na pz 6 -0.095288 1 Na s 23 0.069916 2 O pz 37 0.069916 3 O pz 20 -0.058309 2 O s - - Vector 23 Occ=0.000000D+00 E= 2.891510D-02 Symmetry=b1 - MO Center= -7.8D-16, 6.0D-16, -2.0D+00, r^2= 1.4D+01 + + Vector 23 Occ=0.000000D+00 E= 2.891508D-02 Symmetry=b1 + MO Center= -9.3D-15, 5.9D-16, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.031858 1 Na px 49 -0.128197 4 C px - 53 -0.125048 4 C px 67 0.058015 5 C px + 11 1.031858 1 Na px 49 -0.128196 4 C px + 53 -0.125048 4 C px 67 0.058014 5 C px 3 -0.057484 1 Na px 7 -0.039390 1 Na px 63 0.025688 5 C px - + Vector 24 Occ=0.000000D+00 E= 2.923080D-02 Symmetry=b2 - MO Center= -5.3D-17, -5.1D-15, -2.1D+00, r^2= 1.5D+01 + MO Center= 1.9D-18, 2.9D-15, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.086811 1 Na py 24 0.112874 2 O s @@ -13522,59 +14167,59 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 0.053126 4 C py 26 -0.050691 2 O py 40 -0.050691 3 O py 4 -0.048972 1 Na py 20 0.048001 2 O s 22 -0.047917 2 O py - - Vector 25 Occ=0.000000D+00 E= 3.594059D-02 Symmetry=a1 - MO Center= 3.4D-15, -9.0D-17, -1.7D+00, r^2= 1.6D+01 + + Vector 25 Occ=0.000000D+00 E= 3.594065D-02 Symmetry=a1 + MO Center= 4.7D-16, -1.4D-16, -1.7D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.229551 1 Na pz 10 0.469323 1 Na s - 6 -0.360040 1 Na s 66 -0.243195 5 C s + 6 -0.360039 1 Na s 66 -0.243195 5 C s 9 -0.232819 1 Na pz 24 -0.180791 2 O s 38 -0.180791 3 O s 55 -0.111808 4 C pz 52 -0.094460 4 C s 69 -0.085141 5 C pz - + Vector 26 Occ=0.000000D+00 E= 1.063274D-01 Symmetry=b1 - MO Center= -3.2D-15, 5.1D-16, 7.6D-01, r^2= 2.7D+00 + MO Center= -7.8D-16, 9.2D-16, 7.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.625585 4 C px 49 0.560046 4 C px + 53 0.625586 4 C px 49 0.560046 4 C px 67 -0.486899 5 C px 25 -0.329376 2 O px 39 -0.329376 3 O px 21 -0.276394 2 O px 35 -0.276394 3 O px 63 -0.268379 5 C px - 11 0.214909 1 Na px 7 -0.139988 1 Na px - + 11 0.214908 1 Na px 7 -0.139988 1 Na px + Vector 27 Occ=0.000000D+00 E= 1.326715D-01 Symmetry=a1 - MO Center= 3.0D-15, 7.9D-15, -3.0D+00, r^2= 9.5D+00 + MO Center= 3.4D-15, 4.4D-15, -3.0D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.980694 1 Na s 10 -1.709544 1 Na s - 9 -0.430624 1 Na pz 13 0.367512 1 Na pz - 66 0.110128 5 C s 5 0.076863 1 Na pz + 9 -0.430624 1 Na pz 13 0.367511 1 Na pz + 66 0.110129 5 C s 5 0.076863 1 Na pz 23 0.074161 2 O pz 27 0.073879 2 O pz 37 0.074161 3 O pz 41 0.073879 3 O pz - - Vector 28 Occ=0.000000D+00 E= 1.621481D-01 Symmetry=a1 - MO Center= 1.7D-15, -1.0D-13, 2.4D+00, r^2= 4.6D+00 + + Vector 28 Occ=0.000000D+00 E= 1.621482D-01 Symmetry=a1 + MO Center= -1.9D-16, 7.9D-15, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.745484 5 C s 76 -1.438253 6 H s - 78 -1.438253 7 H s 69 0.817373 5 C pz - 10 0.311770 1 Na s 65 0.260437 5 C pz + 66 1.745483 5 C s 76 -1.438253 6 H s + 78 -1.438253 7 H s 69 0.817374 5 C pz + 10 0.311769 1 Na s 65 0.260437 5 C pz 13 0.211292 1 Na pz 62 0.174428 5 C s - 9 0.147677 1 Na pz 6 -0.142986 1 Na s - - Vector 29 Occ=0.000000D+00 E= 1.706531D-01 Symmetry=b2 - MO Center= -2.0D-16, 8.9D-14, 5.8D-01, r^2= 1.0D+01 + 9 0.147678 1 Na pz 6 -0.142986 1 Na s + + Vector 29 Occ=0.000000D+00 E= 1.706532D-01 Symmetry=b2 + MO Center= -4.5D-20, -1.3D-14, 5.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.190514 6 H s 78 -1.190514 7 H s - 68 1.090895 5 C py 8 0.939531 1 Na py - 12 -0.538672 1 Na py 64 0.311195 5 C py - 4 -0.147515 1 Na py 54 -0.140844 4 C py - 50 0.107656 4 C py 24 0.080206 2 O s - - Vector 30 Occ=0.000000D+00 E= 1.779134D-01 Symmetry=b1 - MO Center= -1.6D-15, 1.7D-15, -2.0D+00, r^2= 7.8D+00 + 76 1.190512 6 H s 78 -1.190512 7 H s + 68 1.090894 5 C py 8 0.939533 1 Na py + 12 -0.538673 1 Na py 64 0.311194 5 C py + 4 -0.147516 1 Na py 54 -0.140845 4 C py + 50 0.107655 4 C py 24 0.080206 2 O s + + Vector 30 Occ=0.000000D+00 E= 1.779133D-01 Symmetry=b1 + MO Center= -3.1D-15, 2.3D-16, -2.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.381474 1 Na px 11 -0.861775 1 Na px @@ -13582,66 +14227,66 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.095717 3 O px 21 -0.091471 2 O px 35 -0.091471 3 O px 53 0.055923 4 C px 63 0.041263 5 C px 49 0.026985 4 C px - + Vector 31 Occ=0.000000D+00 E= 2.017057D-01 Symmetry=b2 - MO Center= 8.4D-17, 7.6D-15, -1.4D-01, r^2= 1.1D+01 + MO Center= 7.6D-18, 8.9D-18, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 -1.124799 6 H s 78 1.124799 7 H s - 8 1.096302 1 Na py 68 -1.003067 5 C py - 12 -0.657816 1 Na py 64 -0.297955 5 C py - 54 0.178448 4 C py 4 -0.165205 1 Na py + 76 -1.124801 6 H s 78 1.124801 7 H s + 8 1.096301 1 Na py 68 -1.003069 5 C py + 12 -0.657815 1 Na py 64 -0.297956 5 C py + 54 0.178449 4 C py 4 -0.165205 1 Na py 24 0.155690 2 O s 38 -0.155690 3 O s - + Vector 32 Occ=0.000000D+00 E= 2.369286D-01 Symmetry=a1 - MO Center= 5.9D-16, -5.6D-15, -1.2D+00, r^2= 8.0D+00 + MO Center= 8.0D-16, -5.7D-15, -1.2D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.530369 1 Na pz 66 -1.148609 5 C s - 52 1.025411 4 C s 6 0.938469 1 Na s - 13 -0.770735 1 Na pz 55 0.729536 4 C pz - 69 0.672842 5 C pz 10 -0.543931 1 Na s - 24 -0.321378 2 O s 38 -0.321378 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.885972D-01 Symmetry=a1 - MO Center= -8.4D-16, 3.2D-16, 1.2D+00, r^2= 4.5D+00 + 9 1.530372 1 Na pz 66 -1.148603 5 C s + 52 1.025398 4 C s 6 0.938471 1 Na s + 13 -0.770737 1 Na pz 55 0.729530 4 C pz + 69 0.672833 5 C pz 10 -0.543932 1 Na s + 24 -0.321377 2 O s 38 -0.321377 3 O s + + Vector 33 Occ=0.000000D+00 E= 2.885975D-01 Symmetry=a1 + MO Center= -4.1D-16, 1.6D-15, 1.2D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.142005 4 C s 69 2.009200 5 C pz - 66 -1.720846 5 C s 55 1.201483 4 C pz - 9 -0.522171 1 Na pz 27 -0.354777 2 O pz - 41 -0.354777 3 O pz 24 -0.310124 2 O s - 38 -0.310124 3 O s 76 -0.305003 6 H s - - Vector 34 Occ=0.000000D+00 E= 3.728609D-01 Symmetry=a1 - MO Center= 3.0D-15, -8.7D-14, -3.3D-02, r^2= 3.8D+00 + 52 3.142010 4 C s 69 2.009209 5 C pz + 66 -1.720859 5 C s 55 1.201496 4 C pz + 9 -0.522163 1 Na pz 27 -0.354777 2 O pz + 41 -0.354777 3 O pz 24 -0.310123 2 O s + 38 -0.310123 3 O s 76 -0.305002 6 H s + + Vector 34 Occ=0.000000D+00 E= 3.728613D-01 Symmetry=a1 + MO Center= 1.6D-16, -1.6D-13, -3.3D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.986885 4 C pz 52 -1.330454 4 C s - 66 -1.095591 5 C s 69 1.056687 5 C pz - 24 1.026656 2 O s 38 1.026656 3 O s - 26 0.759137 2 O py 40 -0.759137 3 O py - 51 0.417892 4 C pz 10 0.296793 1 Na s - - Vector 35 Occ=0.000000D+00 E= 3.842246D-01 Symmetry=b2 - MO Center= -2.8D-18, 1.0D-13, 6.1D-01, r^2= 4.8D+00 + 55 1.986880 4 C pz 52 -1.330469 4 C s + 66 -1.095582 5 C s 69 1.056676 5 C pz + 24 1.026658 2 O s 38 1.026658 3 O s + 26 0.759138 2 O py 40 -0.759138 3 O py + 51 0.417888 4 C pz 10 0.296792 1 Na s + + Vector 35 Occ=0.000000D+00 E= 3.842247D-01 Symmetry=b2 + MO Center= -7.5D-17, 1.7D-13, 6.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.599306 4 C py 24 1.561736 2 O s - 38 -1.561736 3 O s 68 -1.022031 5 C py + 54 2.599307 4 C py 24 1.561737 2 O s + 38 -1.561737 3 O s 68 -1.022030 5 C py 76 -0.800526 6 H s 78 0.800526 7 H s - 26 0.496218 2 O py 40 0.496218 3 O py + 26 0.496219 2 O py 40 0.496219 3 O py 27 0.466025 2 O pz 41 -0.466025 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.136731D-01 Symmetry=a2 - MO Center= 2.8D-16, -1.0D-15, -2.0D+00, r^2= 2.8D+00 + MO Center= -1.4D-16, 1.1D-15, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.997407 1 Na d -2 21 0.094259 2 O px 35 -0.094259 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.179258D-01 Symmetry=b1 - MO Center= 2.1D-16, 3.3D-15, -1.8D+00, r^2= 3.1D+00 + MO Center= -2.4D-15, 2.6D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.961782 1 Na d 1 53 -0.255662 4 C px @@ -13649,39 +14294,39 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 0.139202 3 O px 25 0.102252 2 O px 39 0.102252 3 O px 67 0.057705 5 C px 31 -0.028921 2 O d 1 45 -0.028921 3 O d 1 - + Vector 38 Occ=0.000000D+00 E= 4.205127D-01 Symmetry=a1 - MO Center= -1.6D-15, -5.7D-15, -1.6D+00, r^2= 4.2D+00 + MO Center= 2.8D-15, -7.6D-15, -1.6D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.920723 1 Na d 2 55 0.772631 4 C pz - 69 0.711077 5 C pz 66 -0.575023 5 C s - 24 0.339250 2 O s 38 0.339250 3 O s - 51 0.261930 4 C pz 26 0.253957 2 O py - 40 -0.253957 3 O py 16 0.240988 1 Na d 0 - + 18 0.920722 1 Na d 2 55 0.772639 4 C pz + 69 0.711081 5 C pz 66 -0.575026 5 C s + 24 0.339254 2 O s 38 0.339254 3 O s + 51 0.261931 4 C pz 26 0.253961 2 O py + 40 -0.253961 3 O py 16 0.240987 1 Na d 0 + Vector 39 Occ=0.000000D+00 E= 5.383605D-01 Symmetry=b2 - MO Center= -1.9D-16, -2.0D-14, -1.5D+00, r^2= 4.3D+00 + MO Center= 1.6D-16, -1.8D-14, -1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.159689 1 Na d -1 54 -1.033426 4 C py + 15 1.159689 1 Na d -1 54 -1.033430 4 C py 8 0.413225 1 Na py 27 -0.410028 2 O pz - 41 0.410028 3 O pz 24 -0.270651 2 O s - 38 0.270651 3 O s 23 -0.246686 2 O pz + 41 0.410028 3 O pz 24 -0.270654 2 O s + 38 0.270654 3 O s 23 -0.246686 2 O pz 37 0.246686 3 O pz 76 0.240890 6 H s - - Vector 40 Occ=0.000000D+00 E= 5.627296D-01 Symmetry=a1 - MO Center= -2.8D-17, 2.8D-14, -1.2D+00, r^2= 4.2D+00 + + Vector 40 Occ=0.000000D+00 E= 5.627287D-01 Symmetry=a1 + MO Center= -1.7D-16, 3.1D-14, -1.2D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.109052 1 Na d 0 9 0.964376 1 Na pz - 6 0.731907 1 Na s 69 0.701407 5 C pz - 55 0.533336 4 C pz 48 -0.410268 4 C s - 18 -0.362869 1 Na d 2 27 0.301959 2 O pz - 41 0.301959 3 O pz 66 -0.288667 5 C s - + 16 1.109052 1 Na d 0 9 0.964374 1 Na pz + 6 0.731904 1 Na s 69 0.701400 5 C pz + 55 0.533336 4 C pz 48 -0.410265 4 C s + 18 -0.362870 1 Na d 2 27 0.301960 2 O pz + 41 0.301960 3 O pz 66 -0.288665 5 C s + Vector 41 Occ=0.000000D+00 E= 5.909348D-01 Symmetry=b1 - MO Center= 6.1D-17, -1.5D-16, 1.5D+00, r^2= 2.8D+00 + MO Center= -3.7D-17, 5.1D-17, 1.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.888344 5 C px 67 -0.700308 5 C px @@ -13689,128 +14334,128 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.197770 1 Na d 1 11 0.144522 1 Na px 21 0.063207 2 O px 25 0.063112 2 O px 35 0.063207 3 O px 39 0.063112 3 O px - - Vector 42 Occ=0.000000D+00 E= 5.990879D-01 Symmetry=a1 - MO Center= -2.5D-15, 5.6D-15, 1.8D+00, r^2= 2.4D+00 + + Vector 42 Occ=0.000000D+00 E= 5.990882D-01 Symmetry=a1 + MO Center= -7.7D-17, 5.5D-15, 1.8D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.479975 5 C pz 52 0.974589 4 C s + 69 1.479976 5 C pz 52 0.974589 4 C s 65 -0.852496 5 C pz 55 0.630460 4 C pz - 51 -0.589304 4 C pz 75 -0.297585 6 H s - 77 -0.297585 7 H s 66 -0.186317 5 C s + 51 -0.589303 4 C pz 75 -0.297586 6 H s + 77 -0.297586 7 H s 66 -0.186314 5 C s 76 -0.174742 6 H s 78 -0.174742 7 H s - - Vector 43 Occ=0.000000D+00 E= 6.424233D-01 Symmetry=b2 - MO Center= -9.2D-17, 1.6D-14, 6.2D-01, r^2= 1.7D+00 + + Vector 43 Occ=0.000000D+00 E= 6.424235D-01 Symmetry=b2 + MO Center= -1.7D-16, 1.5D-14, 6.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.222119 4 C py 50 -1.046788 4 C py - 24 0.445041 2 O s 38 -0.445041 3 O s - 22 -0.252822 2 O py 36 -0.252822 3 O py - 68 0.227644 5 C py 76 0.206826 6 H s - 78 -0.206826 7 H s 57 -0.132747 4 C d -1 - - Vector 44 Occ=0.000000D+00 E= 6.781144D-01 Symmetry=b1 - MO Center= 2.3D-16, -2.0D-16, 1.2D+00, r^2= 3.4D+00 + 54 1.222113 4 C py 50 -1.046788 4 C py + 24 0.445038 2 O s 38 -0.445038 3 O s + 22 -0.252821 2 O py 36 -0.252821 3 O py + 68 0.227646 5 C py 76 0.206827 6 H s + 78 -0.206827 7 H s 57 -0.132747 4 C d -1 + + Vector 44 Occ=0.000000D+00 E= 6.781143D-01 Symmetry=b1 + MO Center= -1.9D-16, -4.6D-16, 1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.531587 4 C px 67 -1.115657 5 C px - 49 -0.793643 4 C px 63 0.645102 5 C px + 49 -0.793644 4 C px 63 0.645102 5 C px 17 0.332955 1 Na d 1 25 -0.199295 2 O px 39 -0.199295 3 O px 7 -0.173282 1 Na px 59 -0.045345 4 C d 1 28 -0.043318 2 O d -2 - - Vector 45 Occ=0.000000D+00 E= 7.006745D-01 Symmetry=a1 - MO Center= 7.9D-16, -2.0D-14, 1.3D+00, r^2= 3.3D+00 + + Vector 45 Occ=0.000000D+00 E= 7.006746D-01 Symmetry=a1 + MO Center= 7.9D-17, -2.2D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.537513 4 C s 48 -1.018938 4 C s - 62 -0.845112 5 C s 66 0.848757 5 C s - 75 -0.436137 6 H s 77 -0.436137 7 H s - 16 -0.281773 1 Na d 0 65 0.282040 5 C pz - 10 -0.274411 1 Na s 55 0.252098 4 C pz - + 52 1.537509 4 C s 48 -1.018938 4 C s + 62 -0.845111 5 C s 66 0.848757 5 C s + 75 -0.436138 6 H s 77 -0.436138 7 H s + 16 -0.281770 1 Na d 0 65 0.282041 5 C pz + 10 -0.274411 1 Na s 55 0.252097 4 C pz + Vector 46 Occ=0.000000D+00 E= 8.408002D-01 Symmetry=b2 - MO Center= -5.9D-17, 2.0D-14, 2.0D+00, r^2= 3.0D+00 + MO Center= -5.2D-18, 3.4D-15, 2.0D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 3.579123 5 C py 54 -2.533594 4 C py + 68 3.579122 5 C py 54 -2.533593 4 C py 76 1.962995 6 H s 78 -1.962995 7 H s - 64 -1.158210 5 C py 24 -1.119860 2 O s - 38 1.119860 3 O s 27 -0.405157 2 O pz - 41 0.405157 3 O pz 26 -0.335480 2 O py - - Vector 47 Occ=0.000000D+00 E= 8.984255D-01 Symmetry=a1 - MO Center= -9.7D-16, 8.4D-14, 4.7D-01, r^2= 4.3D+00 + 64 -1.158210 5 C py 24 -1.119859 2 O s + 38 1.119859 3 O s 27 -0.405157 2 O pz + 41 0.405157 3 O pz 26 -0.335479 2 O py + + Vector 47 Occ=0.000000D+00 E= 8.984257D-01 Symmetry=a1 + MO Center= 1.6D-17, 8.8D-14, 4.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.559952 4 C s 55 -2.371408 4 C pz - 9 -1.249856 1 Na pz 48 -1.158466 4 C s - 24 -1.147372 2 O s 38 -1.147372 3 O s - 6 -1.024954 1 Na s 16 -0.816558 1 Na d 0 - 66 0.747115 5 C s 26 -0.573754 2 O py - + 52 3.559946 4 C s 55 -2.371400 4 C pz + 9 -1.249853 1 Na pz 48 -1.158466 4 C s + 24 -1.147369 2 O s 38 -1.147369 3 O s + 6 -1.024951 1 Na s 16 -0.816557 1 Na d 0 + 66 0.747118 5 C s 26 -0.573750 2 O py + Vector 48 Occ=0.000000D+00 E= 9.403455D-01 Symmetry=b2 - MO Center= -3.6D-16, -7.2D-13, 7.3D-01, r^2= 5.0D+00 + MO Center= -1.3D-16, -7.1D-13, 7.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.793501 4 C py 26 0.916917 2 O py - 40 0.916917 3 O py 24 0.818087 2 O s - 38 -0.818087 3 O s 68 -0.701858 5 C py + 54 1.793505 4 C py 26 0.916916 2 O py + 40 0.916916 3 O py 24 0.818088 2 O s + 38 -0.818088 3 O s 68 -0.701862 5 C py 75 -0.540618 6 H s 77 0.540618 7 H s - 27 0.503077 2 O pz 41 -0.503077 3 O pz - - Vector 49 Occ=0.000000D+00 E= 9.467796D-01 Symmetry=a1 - MO Center= 4.2D-17, 6.4D-13, 1.3D+00, r^2= 4.9D+00 + 27 0.503076 2 O pz 41 -0.503076 3 O pz + + Vector 49 Occ=0.000000D+00 E= 9.467797D-01 Symmetry=a1 + MO Center= 7.9D-19, 6.1D-13, 1.3D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 3.189047 4 C pz 69 1.615524 5 C pz - 76 -1.026656 6 H s 78 -1.026656 7 H s - 9 0.943239 1 Na pz 62 -0.876981 5 C s - 6 0.865645 1 Na s 16 0.658102 1 Na d 0 - 52 0.654963 4 C s 51 -0.601477 4 C pz - - Vector 50 Occ=0.000000D+00 E= 9.615682D-01 Symmetry=a1 - MO Center= -2.3D-16, -8.5D-15, 3.2D-01, r^2= 4.5D+00 + 55 3.189052 4 C pz 69 1.615525 5 C pz + 76 -1.026652 6 H s 78 -1.026652 7 H s + 9 0.943243 1 Na pz 62 -0.876976 5 C s + 6 0.865649 1 Na s 16 0.658104 1 Na d 0 + 52 0.654971 4 C s 51 -0.601479 4 C pz + + Vector 50 Occ=0.000000D+00 E= 9.615684D-01 Symmetry=a1 + MO Center= 5.7D-17, 3.8D-14, 3.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.259545 4 C s 66 -1.819312 5 C s + 52 2.259545 4 C s 66 -1.819311 5 C s 26 -1.129319 2 O py 40 1.129319 3 O py - 62 0.860207 5 C s 24 -0.607552 2 O s - 38 -0.607552 3 O s 22 0.567711 2 O py - 36 -0.567711 3 O py 76 0.537658 6 H s - - Vector 51 Occ=0.000000D+00 E= 9.915442D-01 Symmetry=a2 - MO Center= -1.4D-18, -1.7D-14, -1.5D-02, r^2= 2.7D+00 + 62 0.860214 5 C s 24 -0.607554 2 O s + 38 -0.607554 3 O s 22 0.567710 2 O py + 36 -0.567710 3 O py 76 0.537662 6 H s + + Vector 51 Occ=0.000000D+00 E= 9.915439D-01 Symmetry=a2 + MO Center= -6.8D-16, -9.2D-15, -1.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.801745 2 O px 39 -0.801745 3 O px 21 -0.680208 2 O px 35 0.680208 3 O px 14 0.213897 1 Na d -2 70 -0.045820 5 C d -2 - 28 -0.032062 2 O d -2 42 -0.032062 3 O d -2 - + 28 -0.032061 2 O d -2 42 -0.032061 3 O d -2 + Vector 52 Occ=0.000000D+00 E= 1.082925D+00 Symmetry=b2 - MO Center= 5.6D-16, -1.5D-14, 9.0D-01, r^2= 3.7D+00 + MO Center= 7.3D-16, 9.2D-14, 9.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.364389 4 C py 68 -1.730430 5 C py - 24 0.907682 2 O s 38 -0.907682 3 O s - 75 -0.609099 6 H s 77 0.609099 7 H s + 54 2.364389 4 C py 68 -1.730429 5 C py + 24 0.907683 2 O s 38 -0.907683 3 O s + 75 -0.609098 6 H s 77 0.609098 7 H s 26 -0.473433 2 O py 40 -0.473433 3 O py 22 0.408220 2 O py 36 0.408220 3 O py - + Vector 53 Occ=0.000000D+00 E= 1.107384D+00 Symmetry=a1 - MO Center= -3.1D-17, -4.5D-15, 1.3D+00, r^2= 3.8D+00 + MO Center= 5.7D-17, -1.2D-13, 1.3D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 6.580763 5 C s 55 -4.751580 4 C pz - 52 -3.375212 4 C s 69 -1.894584 5 C pz + 66 6.580762 5 C s 55 -4.751579 4 C pz + 52 -3.375214 4 C s 69 -1.894583 5 C pz 62 -1.564163 5 C s 48 1.032056 4 C s - 9 -0.802711 1 Na pz 6 -0.742833 1 Na s + 9 -0.802710 1 Na pz 6 -0.742833 1 Na s 26 -0.635690 2 O py 40 0.635690 3 O py - - Vector 54 Occ=0.000000D+00 E= 1.117864D+00 Symmetry=b1 - MO Center= 4.3D-16, 1.8D-14, -2.9D-02, r^2= 3.0D+00 + + Vector 54 Occ=0.000000D+00 E= 1.117863D+00 Symmetry=b1 + MO Center= -5.4D-17, 1.1D-14, -2.9D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.060087 2 O px 39 1.060087 3 O px @@ -13818,29 +14463,29 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -0.664932 3 O px 17 0.259163 1 Na d 1 7 -0.198648 1 Na px 67 0.144349 5 C px 49 0.112061 4 C px 28 -0.062191 2 O d -2 - + Vector 55 Occ=0.000000D+00 E= 1.182801D+00 Symmetry=a1 - MO Center= -1.4D-16, -1.1D-14, 1.8D-01, r^2= 3.5D+00 + MO Center= 6.6D-18, -7.4D-15, 1.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.773233 4 C s 27 -1.248800 2 O pz - 41 -1.248800 3 O pz 6 -0.906015 1 Na s - 9 -0.868469 1 Na pz 24 -0.692008 2 O s + 52 1.773236 4 C s 27 -1.248800 2 O pz + 41 -1.248800 3 O pz 6 -0.906016 1 Na s + 9 -0.868472 1 Na pz 24 -0.692008 2 O s 38 -0.692008 3 O s 23 0.605626 2 O pz - 37 0.605626 3 O pz 55 -0.599793 4 C pz - + 37 0.605626 3 O pz 55 -0.599797 4 C pz + Vector 56 Occ=0.000000D+00 E= 1.328886D+00 Symmetry=b2 - MO Center= -5.2D-17, 7.9D-15, -1.1D-01, r^2= 3.8D+00 + MO Center= -6.7D-17, 3.6D-15, -1.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.419003 2 O pz 41 -1.419003 3 O pz - 54 1.159941 4 C py 8 -0.703593 1 Na py + 54 1.159938 4 C py 8 -0.703593 1 Na py 15 -0.671143 1 Na d -1 23 -0.650667 2 O pz - 37 0.650667 3 O pz 68 0.603654 5 C py - 24 0.435555 2 O s 38 -0.435555 3 O s - + 37 0.650667 3 O pz 68 0.603656 5 C py + 24 0.435553 2 O s 38 -0.435553 3 O s + Vector 57 Occ=0.000000D+00 E= 1.397750D+00 Symmetry=b1 - MO Center= 3.4D-17, 9.1D-14, 9.3D-01, r^2= 1.6D+00 + MO Center= 3.4D-17, 9.2D-14, 9.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.625409 4 C d 1 73 -0.500850 5 C d 1 @@ -13848,19 +14493,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 -0.236339 3 O d -2 17 0.124369 1 Na d 1 63 0.124626 5 C px 49 -0.099923 4 C px 25 -0.098351 2 O px 39 -0.098351 3 O px - + Vector 58 Occ=0.000000D+00 E= 1.446522D+00 Symmetry=a2 - MO Center= 1.7D-16, -2.9D-14, 3.6D-01, r^2= 1.5D+00 + MO Center= 1.6D-16, -3.1D-14, 3.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.605235 4 C d -2 28 -0.290300 2 O d -2 42 -0.290300 3 O d -2 31 0.261670 2 O d 1 45 -0.261670 3 O d 1 70 0.219365 5 C d -2 - 25 0.137750 2 O px 39 -0.137750 3 O px + 25 0.137751 2 O px 39 -0.137751 3 O px 14 0.085268 1 Na d -2 21 0.054704 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.711320D+00 Symmetry=a2 - MO Center= 7.4D-17, 4.6D-15, 1.9D+00, r^2= 9.2D-01 + MO Center= 1.9D-16, 4.6D-15, 1.9D+00, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.968724 5 C d -2 28 0.129960 2 O d -2 @@ -13868,39 +14513,39 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 0.083435 3 O d 1 56 -0.072561 4 C d -2 21 -0.052525 2 O px 35 0.052525 3 O px 25 0.046390 2 O px 39 -0.046390 3 O px - - Vector 60 Occ=0.000000D+00 E= 1.736672D+00 Symmetry=a1 - MO Center= 1.1D-16, -2.5D-14, -2.2D-01, r^2= 2.8D+00 + + Vector 60 Occ=0.000000D+00 E= 1.736673D+00 Symmetry=a1 + MO Center= 1.2D-16, -6.2D-15, -2.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.553407 2 O s 38 2.553407 3 O s - 55 1.602194 4 C pz 20 -1.153739 2 O s - 34 -1.153739 3 O s 52 -1.076842 4 C s - 26 0.942068 2 O py 40 -0.942068 3 O py - 9 -0.860241 1 Na pz 6 -0.815400 1 Na s - + 24 2.553406 2 O s 38 2.553406 3 O s + 55 1.602200 4 C pz 20 -1.153738 2 O s + 34 -1.153738 3 O s 52 -1.076839 4 C s + 26 0.942069 2 O py 40 -0.942069 3 O py + 9 -0.860240 1 Na pz 6 -0.815399 1 Na s + Vector 61 Occ=0.000000D+00 E= 1.780871D+00 Symmetry=a1 - MO Center= 6.5D-17, 9.9D-14, 6.5D-01, r^2= 2.0D+00 + MO Center= -6.9D-18, 9.2D-14, 6.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.537183 4 C s 66 -1.376110 5 C s - 55 1.102442 4 C pz 24 -0.715714 2 O s - 38 -0.715714 3 O s 48 -0.644772 4 C s + 52 2.537188 4 C s 66 -1.376106 5 C s + 55 1.102433 4 C pz 24 -0.715724 2 O s + 38 -0.715724 3 O s 48 -0.644771 4 C s 27 -0.468840 2 O pz 41 -0.468840 3 O pz - 58 0.443511 4 C d 0 20 0.373476 2 O s - + 58 0.443510 4 C d 0 20 0.373480 2 O s + Vector 62 Occ=0.000000D+00 E= 1.835206D+00 Symmetry=b2 - MO Center= 2.0D-17, 2.1D-13, 1.5D-01, r^2= 2.0D+00 + MO Center= 6.4D-18, 2.1D-13, 1.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.556330 2 O d 0 44 -0.556330 3 O d 0 - 57 -0.484362 4 C d -1 68 0.457809 5 C py - 24 0.409001 2 O s 38 -0.409001 3 O s - 22 0.277253 2 O py 36 0.277253 3 O py - 15 0.264490 1 Na d -1 8 0.229509 1 Na py - + 57 -0.484362 4 C d -1 68 0.457800 5 C py + 24 0.409017 2 O s 38 -0.409017 3 O s + 22 0.277252 2 O py 36 0.277252 3 O py + 15 0.264491 1 Na d -1 8 0.229510 1 Na py + Vector 63 Occ=0.000000D+00 E= 1.862115D+00 Symmetry=a2 - MO Center= 9.8D-16, 3.7D-12, -4.0D-02, r^2= 1.9D+00 + MO Center= 1.0D-15, 3.5D-12, -4.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.547074 2 O d 1 45 -0.547074 3 O d 1 @@ -13908,99 +14553,99 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 0.113478 1 Na d -2 25 0.079827 2 O px 39 -0.079827 3 O px 21 -0.052637 2 O px 35 0.052637 3 O px 70 -0.031961 5 C d -2 - + Vector 64 Occ=0.000000D+00 E= 1.873473D+00 Symmetry=b1 - MO Center= -2.6D-17, -3.7D-12, 2.5D-01, r^2= 2.4D+00 + MO Center= -2.5D-17, -3.5D-12, 2.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.619234 2 O d 1 45 0.619234 3 O d 1 + 31 0.619235 2 O d 1 45 0.619235 3 O d 1 73 0.403767 5 C d 1 28 0.214267 2 O d -2 42 -0.214267 3 O d -2 17 0.190274 1 Na d 1 7 -0.126070 1 Na px 67 0.126633 5 C px 59 0.100296 4 C d 1 53 -0.093715 4 C px - - Vector 65 Occ=0.000000D+00 E= 1.899481D+00 Symmetry=b2 - MO Center= -8.8D-16, 5.7D-14, 8.2D-02, r^2= 2.5D+00 + + Vector 65 Occ=0.000000D+00 E= 1.899482D+00 Symmetry=b2 + MO Center= -8.8D-16, 5.3D-14, 8.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 3.372529 4 C py 24 3.178018 2 O s - 38 -3.178018 3 O s 68 -1.547704 5 C py + 54 3.372530 4 C py 24 3.178018 2 O s + 38 -3.178018 3 O s 68 -1.547707 5 C py 20 -1.134356 2 O s 34 1.134356 3 O s - 26 0.743748 2 O py 40 0.743748 3 O py - 76 -0.532677 6 H s 78 0.532677 7 H s - + 26 0.743749 2 O py 40 0.743749 3 O py + 76 -0.532678 6 H s 78 0.532678 7 H s + Vector 66 Occ=0.000000D+00 E= 1.953175D+00 Symmetry=a1 - MO Center= 1.6D-16, -4.2D-14, 3.7D-01, r^2= 2.4D+00 + MO Center= 1.7D-16, -6.7D-14, 3.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 2.241600 4 C pz 52 -1.882809 4 C s - 24 1.007809 2 O s 38 1.007809 3 O s - 66 -0.917456 5 C s 9 0.788999 1 Na pz - 6 0.730698 1 Na s 26 0.508476 2 O py - 40 -0.508476 3 O py 30 -0.504404 2 O d 0 - + 55 2.241597 4 C pz 52 -1.882806 4 C s + 24 1.007804 2 O s 38 1.007804 3 O s + 66 -0.917455 5 C s 9 0.789000 1 Na pz + 6 0.730699 1 Na s 26 0.508474 2 O py + 40 -0.508474 3 O py 30 -0.504404 2 O d 0 + Vector 67 Occ=0.000000D+00 E= 2.001509D+00 Symmetry=b2 - MO Center= 9.3D-18, -1.4D-13, 3.3D-01, r^2= 2.3D+00 + MO Center= 1.7D-17, -1.0D-13, 3.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.345613 4 C py 24 1.487433 2 O s - 38 -1.487433 3 O s 68 -0.950294 5 C py + 54 2.345611 4 C py 24 1.487430 2 O s + 38 -1.487430 3 O s 68 -0.950294 5 C py 27 0.620438 2 O pz 41 -0.620438 3 O pz - 32 0.464100 2 O d 2 46 -0.464100 3 O d 2 - 71 0.411574 5 C d -1 57 -0.408155 4 C d -1 - + 32 0.464101 2 O d 2 46 -0.464101 3 O d 2 + 71 0.411572 5 C d -1 57 -0.408154 4 C d -1 + Vector 68 Occ=0.000000D+00 E= 2.079405D+00 Symmetry=a1 - MO Center= 3.0D-17, -1.1D-13, 1.2D+00, r^2= 2.2D+00 + MO Center= 8.4D-17, -1.1D-13, 1.2D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.368136 5 C s 55 -0.778347 4 C pz + 66 1.368136 5 C s 55 -0.778348 4 C pz 74 -0.699352 5 C d 2 24 -0.543563 2 O s 38 -0.543563 3 O s 62 -0.465827 5 C s 60 -0.399246 4 C d 2 69 -0.379475 5 C pz 75 -0.368095 6 H s 77 -0.368095 7 H s - + Vector 69 Occ=0.000000D+00 E= 2.097990D+00 Symmetry=b1 - MO Center= 1.3D-17, -2.2D-14, 8.6D-01, r^2= 2.3D+00 + MO Center= 1.9D-17, -2.0D-14, 8.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.701494 5 C d 1 53 -0.604463 4 C px 28 0.421345 2 O d -2 42 -0.421345 3 O d -2 - 31 -0.381821 2 O d 1 45 -0.381821 3 O d 1 + 31 -0.381820 2 O d 1 45 -0.381820 3 O d 1 25 0.328112 2 O px 39 0.328112 3 O px 67 0.277706 5 C px 49 -0.245597 4 C px - - Vector 70 Occ=0.000000D+00 E= 2.123409D+00 Symmetry=b2 - MO Center= -7.5D-17, 3.0D-14, 1.4D+00, r^2= 2.4D+00 + + Vector 70 Occ=0.000000D+00 E= 2.123410D+00 Symmetry=b2 + MO Center= -9.6D-18, 1.9D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.111972 4 C py 24 1.574472 2 O s - 38 -1.574472 3 O s 68 -1.340978 5 C py - 71 -0.759854 5 C d -1 75 -0.640708 6 H s - 77 0.640708 7 H s 20 -0.508424 2 O s - 34 0.508424 3 O s 27 0.476547 2 O pz - + 54 2.111969 4 C py 24 1.574471 2 O s + 38 -1.574471 3 O s 68 -1.340978 5 C py + 71 -0.759855 5 C d -1 75 -0.640709 6 H s + 77 0.640709 7 H s 20 -0.508424 2 O s + 34 0.508424 3 O s 27 0.476546 2 O pz + Vector 71 Occ=0.000000D+00 E= 2.198565D+00 Symmetry=a1 - MO Center= 8.5D-17, -5.6D-14, 1.4D+00, r^2= 1.9D+00 + MO Center= 8.0D-17, -5.5D-14, 1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.209772 4 C pz 69 0.762095 5 C pz - 74 -0.662535 5 C d 2 66 -0.625587 5 C s - 72 -0.569791 5 C d 0 24 0.507981 2 O s - 38 0.507981 3 O s 60 0.453226 4 C d 2 - 75 -0.362591 6 H s 77 -0.362591 7 H s - + 55 1.209771 4 C pz 69 0.762094 5 C pz + 74 -0.662536 5 C d 2 66 -0.625585 5 C s + 72 -0.569791 5 C d 0 24 0.507979 2 O s + 38 0.507979 3 O s 60 0.453225 4 C d 2 + 75 -0.362592 6 H s 77 -0.362592 7 H s + Vector 72 Occ=0.000000D+00 E= 2.475852D+00 Symmetry=a1 - MO Center= 3.2D-16, -3.0D-15, 1.2D+00, r^2= 1.8D+00 + MO Center= 3.3D-16, -5.8D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 3.121926 5 C s 52 -2.491154 4 C s - 55 -2.253035 4 C pz 69 -1.458930 5 C pz + 66 3.121925 5 C s 52 -2.491151 4 C s + 55 -2.253035 4 C pz 69 -1.458929 5 C pz 72 0.864386 5 C d 0 60 0.612139 4 C d 2 - 58 -0.500926 4 C d 0 48 0.416448 4 C s - 51 -0.387155 4 C pz 65 -0.344335 5 C pz - + 58 -0.500926 4 C d 0 48 0.416449 4 C s + 51 -0.387156 4 C pz 65 -0.344335 5 C pz + Vector 73 Occ=0.000000D+00 E= 2.509029D+00 Symmetry=b1 - MO Center= -2.1D-16, -3.5D-14, 5.3D-01, r^2= 1.7D+00 + MO Center= -2.1D-16, -3.4D-14, 5.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.894257 4 C d 1 28 -0.581956 2 O d -2 @@ -14008,56 +14653,56 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 -0.282149 2 O px 39 -0.282149 3 O px 53 0.207207 4 C px 49 0.182838 4 C px 17 -0.069251 1 Na d 1 63 0.062304 5 C px - + Vector 74 Occ=0.000000D+00 E= 2.668034D+00 Symmetry=a2 - MO Center= 1.1D-16, -1.4D-15, 3.2D-01, r^2= 1.6D+00 + MO Center= 5.5D-17, -3.9D-15, 3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.035022 4 C d -2 28 0.548193 2 O d -2 42 0.548193 3 O d -2 31 -0.423172 2 O d 1 45 0.423172 3 O d 1 25 0.251519 2 O px 39 -0.251519 3 O px 70 -0.114111 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.814862D+00 Symmetry=b2 - MO Center= -1.1D-16, 1.0D-13, 5.3D-01, r^2= 2.1D+00 + MO Center= -2.8D-17, 9.6D-14, 5.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.317354 2 O s 38 -2.317354 3 O s - 54 2.138952 4 C py 27 0.920851 2 O pz - 41 -0.920851 3 O pz 50 0.880687 4 C py - 20 -0.842032 2 O s 34 0.842032 3 O s - 26 0.830184 2 O py 40 0.830184 3 O py - - Vector 76 Occ=0.000000D+00 E= 2.942672D+00 Symmetry=a1 - MO Center= -1.2D-17, -4.2D-13, 1.7D-01, r^2= 2.2D+00 + 24 2.317363 2 O s 38 -2.317363 3 O s + 54 2.138959 4 C py 27 0.920853 2 O pz + 41 -0.920853 3 O pz 50 0.880691 4 C py + 20 -0.842034 2 O s 34 0.842034 3 O s + 26 0.830188 2 O py 40 0.830188 3 O py + + Vector 76 Occ=0.000000D+00 E= 2.942671D+00 Symmetry=a1 + MO Center= -1.1D-17, -1.2D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.606137 4 C s 24 2.499080 2 O s - 38 2.499080 3 O s 55 1.724337 4 C pz + 52 -2.606139 4 C s 24 2.499081 2 O s + 38 2.499081 3 O s 55 1.724338 4 C pz 26 1.441030 2 O py 40 -1.441030 3 O py - 48 -1.382458 4 C s 32 -0.720864 2 O d 2 + 48 -1.382459 4 C s 32 -0.720864 2 O d 2 46 -0.720864 3 O d 2 20 -0.714631 2 O s - + Vector 77 Occ=0.000000D+00 E= 3.008424D+00 Symmetry=b2 - MO Center= 4.2D-17, 2.5D-13, 5.0D-01, r^2= 2.1D+00 + MO Center= 6.3D-17, -4.7D-14, 5.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.855348 2 O s 38 -1.855348 3 O s - 54 1.493460 4 C py 57 -1.167883 4 C d -1 - 50 1.112644 4 C py 26 0.904492 2 O py - 40 0.904492 3 O py 32 -0.609721 2 O d 2 - 46 0.609721 3 O d 2 68 -0.575666 5 C py - - Vector 78 Occ=0.000000D+00 E= 3.117117D+00 Symmetry=a1 - MO Center= -3.1D-17, 3.1D-14, 3.7D-01, r^2= 1.8D+00 + 24 1.855339 2 O s 38 -1.855339 3 O s + 54 1.493452 4 C py 57 -1.167885 4 C d -1 + 50 1.112641 4 C py 26 0.904489 2 O py + 40 0.904489 3 O py 32 -0.609720 2 O d 2 + 46 0.609720 3 O d 2 68 -0.575664 5 C py + + Vector 78 Occ=0.000000D+00 E= 3.117118D+00 Symmetry=a1 + MO Center= -3.0D-17, 3.9D-14, 3.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.040879 4 C s 58 -1.005982 4 C d 0 - 60 -0.908835 4 C d 2 24 -0.760027 2 O s - 38 -0.760027 3 O s 29 -0.739310 2 O d -1 - 43 0.739310 3 O d -1 27 -0.622399 2 O pz - 41 -0.622399 3 O pz 48 0.587655 4 C s - + 52 1.040875 4 C s 58 -1.005983 4 C d 0 + 60 -0.908835 4 C d 2 24 -0.760023 2 O s + 38 -0.760023 3 O s 29 -0.739310 2 O d -1 + 43 0.739310 3 O d -1 27 -0.622398 2 O pz + 41 -0.622398 3 O pz 48 0.587653 4 C s + alpha - beta orbital overlaps ----------------------------- @@ -14106,40 +14751,52 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Expectation value of S2: -------------------------- = 0.7546 (Exact = 0.7500) - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.20518752 + x = 0.00000000 y = 0.00000000 z = -0.20518751 moments of inertia (a.u.) ------------------ - 722.743424078132 0.000000000000 0.000000000000 - 0.000000000000 571.680565554013 0.000000000000 - 0.000000000000 0.000000000000 151.062858524120 - + 722.743418651631 0.000000000000 0.000000000000 + 0.000000000000 571.680561223326 0.000000000000 + 0.000000000000 0.000000000000 151.062857428305 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 -2.495929 -2.145762 1.177985 -1.528152 - - 2 2 0 0 -20.391990 -11.220085 -9.171906 0.000000 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -2.495929 -2.145763 1.177985 -1.528151 + + 2 2 0 0 -20.391990 -11.220084 -9.171906 0.000000 + 2 1 1 0 -0.000000 0.000000 -0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -26.424029 -53.114694 -51.938649 78.629315 + 2 0 2 0 -26.424023 -53.114690 -51.938647 78.629314 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.582631 -161.490204 -147.924270 304.831843 - + 2 0 0 2 -4.582641 -161.490207 -147.924274 304.831840 + + +------------------------------------------------------------ +EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=1048576 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 2 1 0 1 1 + data(b): 1.05e+06 5.24e+05 0.00e+00 5.24e+05 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + Parallel integral file used 32 records with 0 large values - Parallel integral file used 31 records with 0 large values - General Information ------------------- SCF calculation type: DFT @@ -14157,7 +14814,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -14166,7 +14823,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -14181,7 +14838,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -14196,7 +14853,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -14205,12 +14862,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = open shell @@ -14222,26 +14879,26 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 na 0.000000 0.000000 -3.773991 0.000000 0.000000 0.000440 - 2 o 0.000000 -2.127662 -0.008612 0.000000 0.000732 -0.000266 - 3 o 0.000000 2.127662 -0.008612 0.000000 -0.000732 -0.000266 - 4 c 0.000000 0.000000 1.133583 0.000000 0.000000 0.002426 - 5 c 0.000000 0.000000 3.902838 0.000000 0.000000 -0.003141 - 6 h 0.000000 -1.760424 4.952507 0.000000 0.000940 0.000403 - 7 h 0.000000 1.760424 4.952507 -0.000000 -0.000940 0.000403 - + 1 na 0.000000 0.000000 -3.773991 0.000000 0.000000 0.000441 + 2 o 0.000000 -2.127662 -0.008612 0.000000 0.000720 -0.000271 + 3 o 0.000000 2.127662 -0.008612 0.000000 -0.000720 -0.000271 + 4 c 0.000000 0.000000 1.133583 0.000000 0.000000 0.002432 + 5 c 0.000000 0.000000 3.902838 0.000000 0.000000 -0.003138 + 6 h 0.000000 -1.760424 4.952507 0.000000 0.000941 0.000403 + 7 h 0.000000 1.760424 4.952507 0.000000 -0.000941 0.000403 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.54 | + | CPU | 0.02 | 1.97 | ---------------------------------------- - | WALL | 0.01 | 0.54 | + | WALL | 0.02 | 1.97 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -390.21384552 -4.2D-04 0.00233 0.00043 0.01800 0.04373 12.0 +@ 3 -390.21384255 -4.2D-04 0.00233 0.00043 0.01800 0.04373 32.7 @@ -14250,62 +14907,62 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 2.28865 -0.00025 2 Stretch 1 3 2.28865 -0.00025 3 Stretch 1 4 2.59698 -0.00019 - 4 Stretch 2 4 1.27789 -0.00032 - 5 Stretch 3 4 1.27789 -0.00032 + 4 Stretch 2 4 1.27789 -0.00031 + 5 Stretch 3 4 1.27789 -0.00031 6 Stretch 4 5 1.46543 -0.00233 7 Stretch 5 6 1.08461 -0.00060 8 Stretch 5 7 1.08461 -0.00060 9 Bend 1 2 4 88.75928 0.00016 10 Bend 1 3 4 88.75928 0.00016 - 11 Bend 1 4 2 61.77170 -0.00006 - 12 Bend 1 4 3 61.77170 -0.00006 + 11 Bend 1 4 2 61.77170 -0.00007 + 12 Bend 1 4 3 61.77170 -0.00007 13 Bend 2 1 3 58.93804 -0.00019 - 14 Bend 2 1 4 29.46902 -0.00010 + 14 Bend 2 1 4 29.46902 -0.00009 15 Bend 2 4 3 123.54341 -0.00013 - 16 Bend 2 4 5 118.22830 0.00006 - 17 Bend 3 1 4 29.46902 -0.00010 - 18 Bend 3 4 5 118.22830 0.00006 + 16 Bend 2 4 5 118.22830 0.00007 + 17 Bend 3 1 4 29.46902 -0.00009 + 18 Bend 3 4 5 118.22830 0.00007 19 Bend 4 5 6 120.80588 0.00030 20 Bend 4 5 7 120.80588 0.00030 21 Bend 6 5 7 118.38824 -0.00060 - 22 Torsion 1 2 4 3 0.00000 -0.00000 - 23 Torsion 1 2 4 5 180.00000 -0.00000 + 22 Torsion 1 2 4 3 0.00000 0.00000 + 23 Torsion 1 2 4 5 180.00000 0.00000 24 Torsion 1 3 4 2 0.00000 0.00000 25 Torsion 1 3 4 5 180.00000 0.00000 - 26 Torsion 2 1 3 4 0.00000 -0.00000 - 27 Torsion 2 1 4 3 180.00000 -0.00000 + 26 Torsion 2 1 3 4 0.00000 0.00000 + 27 Torsion 2 1 4 3 180.00000 0.00000 28 Torsion 2 1 5 6 0.00000 0.00000 29 Torsion 2 1 5 7 180.00000 0.00000 30 Torsion 2 4 1 3 180.00000 0.00000 31 Torsion 2 4 5 6 0.00000 0.00000 32 Torsion 2 4 5 7 180.00000 0.00000 - 33 Torsion 3 1 2 4 0.00000 0.00000 + 33 Torsion 3 1 2 4 -0.00000 0.00000 34 Torsion 3 1 5 6 180.00000 0.00000 35 Torsion 3 1 5 7 0.00000 0.00000 36 Torsion 3 4 5 6 180.00000 0.00000 37 Torsion 3 4 5 7 0.00000 0.00000 38 Torsion 1 4 6 5 180.00000 0.00000 - 39 Torsion 1 4 7 5 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + 39 Torsion 1 4 7 5 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -14320,18 +14977,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + a1 35 a2 7 b1 14 b2 22 - - in cosmo_initialize ... - + + solvent parameters - solvname_short: unkn - solvname_long: unknown + solvname_short: h2o + solvname_long: water dielec: 78.4000 + dielecinf: 1.7769 --------------- -cosmo- solvent @@ -14341,17 +14998,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian - van der Waals surface + solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.77898920 1.755 - 2 0.00000000 -2.12863342 -0.00770988 1.720 - 3 0.00000000 2.12863342 -0.00770988 1.720 - 4 0.00000000 0.00000000 1.13356230 2.000 - 5 0.00000000 0.00000000 3.90725445 2.000 - 6 0.00000000 -1.76530032 4.95190585 1.300 - 7 0.00000000 1.76530032 4.95190585 1.300 + 1 0.00000000 0.00000000 -3.77901583 1.755 + 2 0.00000000 -2.12861603 -0.00770007 1.720 + 3 0.00000000 2.12861603 -0.00770007 1.720 + 4 0.00000000 0.00000000 1.13356508 2.000 + 5 0.00000000 0.00000000 3.90725486 2.000 + 6 0.00000000 -1.76530219 4.95190776 1.300 + 7 0.00000000 1.76530219 4.95190776 1.300 number of segments per atom = 32 number of points per atom = 32 atom ( nspa, nppa ) @@ -14364,8 +15021,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 ( 16, 0 ) 0 7 ( 16, 0 ) 0 number of -cosmo- surface points = 116 - molecular surface = 108.294 angstrom**2 - molecular volume = 86.634 angstrom**3 + molecular surface = 108.295 angstrom**2 + molecular volume = 64.286 angstrom**3 G(cav/disp) = 1.401 kcal/mol -lineq- algorithm = 0 -bem- low level = 2 @@ -14386,7 +15043,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -14404,7 +15061,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -14413,7 +15070,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -14428,7 +15085,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -14443,7 +15100,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -14457,16 +15114,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -14474,17 +15131,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -14492,1581 +15149,1663 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - Time after variat. SCF: 12.0 - Time prior to 1st pass: 12.0 - Local filesystem for scratch_dir + + Time after variat. SCF: 32.8 + Time prior to 1st pass: 32.8 Integral file = ./cosmo_h2cco2na_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 590458 + Max. records in memory = 15 Max. records in file = 120109 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.205D+05 #integrals = 1.260D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 0 moved= 0 time= 0.0 +File balance: exchanges= 3 moved= 7 time= 0.0 - Local filesystem for scratch_dir Grid_pts file = ./cosmo_h2cco2na_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 3148859 + Max. records in memory = 12 Max. recs in file = 640537 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.08 25078726 - Stack Space remaining (MW): 26.21 26213516 + Heap Space remaining (MW): 11.97 11971524 + Stack Space remaining (MW): 13.11 13106324 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1649257942 -5.59D+02 1.81D-03 2.73D-03 12.2 + d= 0,ls=0.0,diis 1 -390.1649223380 -5.59D+02 1.81D-03 2.73D-03 33.4 1.81D-03 2.66D-03 - d= 0,ls=0.0,diis 2 -390.1677977484 -2.87D-03 4.63D-04 1.26D-03 12.3 + d= 0,ls=0.0,diis 2 -390.1677943171 -2.87D-03 4.63D-04 1.26D-03 33.6 4.47D-04 1.21D-03 - d= 0,ls=0.0,diis 3 -390.1682423268 -4.45D-04 1.44D-04 2.60D-04 12.3 + d= 0,ls=0.0,diis 3 -390.1682388244 -4.45D-04 1.44D-04 2.60D-04 33.8 1.39D-04 2.55D-04 - d= 0,ls=0.0,diis 4 -390.1683238424 -8.15D-05 4.93D-05 5.29D-05 12.4 + d= 0,ls=0.0,diis 4 -390.1683203403 -8.15D-05 4.93D-05 5.28D-05 34.0 4.89D-05 5.26D-05 - d= 0,ls=0.0,diis 5 -390.1683436089 -1.98D-05 1.36D-05 1.91D-06 12.5 + d= 0,ls=0.0,diis 5 -390.1683401038 -1.98D-05 1.36D-05 1.91D-06 34.2 1.22D-05 1.61D-06 - d= 0,ls=0.0,diis 6 -390.1683445278 -9.19D-07 2.06D-06 1.37D-08 12.6 + d= 0,ls=0.0,diis 6 -390.1683410226 -9.19D-07 2.06D-06 1.37D-08 34.3 2.20D-06 1.64D-08 + Alternative 1 + -atmefc- energy = 0.353926022981 + -elcefc- energy = -0.437612272685 + -efcefc- energy = 0.041843124852 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.041843124852 + -allefc- energy = -0.083686249705 -0.083686249705 + -ecos - energy = 0.395769147833 + Alternative 2 + -atmefc- energy = 0.353926022981 + -elcefc- energy = -0.437612272685 + -allefc- energy = -0.083686249705 + -solnrg- energy = -0.041843124852 + -ecos - energy = 0.395769147833 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.08 25078726 - Stack Space remaining (MW): 26.21 26213516 + Heap Space remaining (MW): 11.97 11971524 + Stack Space remaining (MW): 13.11 13106324 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2101871840 -4.18D-02 1.59D-03 2.50D-03 12.7 + d= 0,ls=0.0,diis 1 -390.2101841607 -4.18D-02 1.59D-03 2.50D-03 34.6 1.60D-03 2.45D-03 - d= 0,ls=0.0,diis 2 -390.2134952984 -3.31D-03 3.77D-04 8.94D-04 12.8 + Alternative 1 + -atmefc- energy = 0.376886111784 + -elcefc- energy = -0.475063508389 + -efcefc- energy = 0.049088698303 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.049088698303 + -allefc- energy = -0.098177396605 -0.098177396605 + -ecos - energy = 0.425974810087 + Alternative 2 + -atmefc- energy = 0.376886111784 + -elcefc- energy = -0.475063508389 + -allefc- energy = -0.098177396605 + -solnrg- energy = -0.049088698303 + -ecos - energy = 0.425974810087 + d= 0,ls=0.0,diis 2 -390.2134923243 -3.31D-03 3.77D-04 8.94D-04 34.8 3.59D-04 8.63D-04 - d= 0,ls=0.0,diis 3 -390.2137282449 -2.33D-04 1.46D-04 3.55D-04 12.9 + Alternative 1 + -atmefc- energy = 0.365507072724 + -elcefc- energy = -0.462565340773 + -efcefc- energy = 0.048529134024 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.048529134024 + -allefc- energy = -0.097058268049 -0.097058268049 + -ecos - energy = 0.414036206748 + Alternative 2 + -atmefc- energy = 0.365507072724 + -elcefc- energy = -0.462565340773 + -allefc- energy = -0.097058268049 + -solnrg- energy = -0.048529134024 + -ecos - energy = 0.414036206748 + d= 0,ls=0.0,diis 3 -390.2137252749 -2.33D-04 1.46D-04 3.55D-04 35.1 1.42D-04 3.50D-04 - d= 0,ls=0.0,diis 4 -390.2138476689 -1.19D-04 4.57D-05 4.12D-05 12.9 + Alternative 1 + -atmefc- energy = 0.367707403799 + -elcefc- energy = -0.465426268773 + -efcefc- energy = 0.048859432487 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.048859432487 + -allefc- energy = -0.097718864974 -0.097718864974 + -ecos - energy = 0.416566836286 + Alternative 2 + -atmefc- energy = 0.367707403799 + -elcefc- energy = -0.465426268773 + -allefc- energy = -0.097718864974 + -solnrg- energy = -0.048859432487 + -ecos - energy = 0.416566836286 + d= 0,ls=0.0,diis 4 -390.2138446940 -1.19D-04 4.57D-05 4.12D-05 35.3 4.53D-05 4.04D-05 - d= 0,ls=0.0,diis 5 -390.2138643191 -1.67D-05 1.02D-05 1.12D-06 13.0 + Alternative 1 + -atmefc- energy = 0.368184951279 + -elcefc- energy = -0.466046042814 + -efcefc- energy = 0.048930545767 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.048930545767 + -allefc- energy = -0.097861091535 -0.097861091535 + -ecos - energy = 0.417115497047 + Alternative 2 + -atmefc- energy = 0.368184951279 + -elcefc- energy = -0.466046042814 + -allefc- energy = -0.097861091535 + -solnrg- energy = -0.048930545767 + -ecos - energy = 0.417115497047 + d= 0,ls=0.0,diis 5 -390.2138613434 -1.66D-05 1.02D-05 1.12D-06 35.6 8.96D-06 9.41D-07 - d= 0,ls=0.0,diis 6 -390.2138648450 -5.26D-07 1.48D-06 1.85D-08 13.1 + Alternative 1 + -atmefc- energy = 0.367738367264 + -elcefc- energy = -0.465622573274 + -efcefc- energy = 0.048942103005 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.048942103005 + -allefc- energy = -0.097884206010 -0.097884206010 + -ecos - energy = 0.416680470269 + Alternative 2 + -atmefc- energy = 0.367738367264 + -elcefc- energy = -0.465622573274 + -allefc- energy = -0.097884206010 + -solnrg- energy = -0.048942103005 + -ecos - energy = 0.416680470269 + d= 0,ls=0.0,diis 6 -390.2138618693 -5.26D-07 1.48D-06 1.85D-08 35.8 1.66D-06 1.97D-08 - Total DFT energy = -390.213864844987 - One electron energy = -877.877356013704 - Coulomb energy = 361.408537621322 - Exchange-Corr. energy = -43.337627736147 - Nuclear repulsion energy = 169.175908226686 + Total DFT energy = -390.213861869311 + One electron energy = -877.877739558473 + Coulomb energy = 361.408736267684 + Exchange-Corr. energy = -43.337637521947 + Nuclear repulsion energy = 169.176098473156 - COSMO energy = 0.416673056856 + COSMO energy = 0.416680470269 - Numeric. integr. density = 41.000002939035 + Numeric. integr. density = 40.999998655967 - Total iterative time = 1.1s + Total iterative time = 3.1s COSMO solvation results ----------------------- - gas phase energy = -390.168344527797 - sol phase energy = -390.213864844987 - (electrostatic) solvation energy = 0.045520317191 ( 28.56 kcal/mol) - + gas phase energy = -390.168341022644 + sol phase energy = -390.213861869311 + (electrostatic) solvation energy = 0.045520846667 ( 28.56 kcal/mol) + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 11.0 11.0 a2 1.0 1.0 b1 3.0 2.0 b2 6.0 6.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-3.844480D+01 Symmetry=a1 - MO Center= -1.5D-23, -2.3D-21, -2.0D+00, r^2= 7.7D-03 + MO Center= -1.4D-23, -2.2D-21, -2.0D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997729 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909415D+01 Symmetry=b2 - MO Center= -3.0D-35, -6.8D-17, -4.0D-03, r^2= 1.3D+00 + MO Center= -4.0D-18, 2.4D-10, -4.0D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703709 2 O s 33 -0.703709 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909408D+01 Symmetry=a1 - MO Center= -5.4D-21, -4.3D-16, -4.0D-03, r^2= 1.3D+00 + MO Center= 1.4D-28, -2.4D-10, -4.0D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703672 2 O s 33 0.703672 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027556D+01 Symmetry=a1 - MO Center= 4.5D-20, -1.1D-17, 6.0D-01, r^2= 2.8D-02 + MO Center= 1.5D-20, -2.6D-17, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995136 4 C s 48 0.036601 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.019456D+01 Symmetry=a1 - MO Center= 2.2D-21, -5.4D-19, 2.1D+00, r^2= 2.8D-02 + MO Center= 8.9D-21, 5.0D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.994985 5 C s 62 0.035523 5 C s - - Vector 6 Occ=1.000000D+00 E=-2.182232D+00 Symmetry=a1 - MO Center= -1.3D-17, 1.2D-18, -2.0D+00, r^2= 2.1D-01 + + Vector 6 Occ=1.000000D+00 E=-2.182233D+00 Symmetry=a1 + MO Center= 1.3D-17, -2.5D-18, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.026779 1 Na s 1 -0.246127 1 Na s - + 2 1.026780 1 Na s 1 -0.246127 1 Na s + Vector 7 Occ=1.000000D+00 E=-1.114984D+00 Symmetry=a1 - MO Center= 5.1D-13, -7.0D-16, -2.0D+00, r^2= 3.3D-01 + MO Center= -6.1D-13, 1.5D-15, -2.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.983711 1 Na pz 24 0.041111 2 O s - 38 0.041111 3 O s 20 0.036200 2 O s + 5 0.983711 1 Na pz 24 0.041112 2 O s + 38 0.041112 3 O s 20 0.036200 2 O s 34 0.036200 3 O s 48 0.028884 4 C s - - Vector 8 Occ=1.000000D+00 E=-1.114983D+00 Symmetry=b1 - MO Center= -5.1D-13, 3.0D-18, -2.0D+00, r^2= 2.4D-01 + + Vector 8 Occ=1.000000D+00 E=-1.114984D+00 Symmetry=b1 + MO Center= 6.1D-13, -9.3D-18, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.996054 1 Na px - - Vector 9 Occ=1.000000D+00 E=-1.114033D+00 Symmetry=b2 - MO Center= -2.6D-17, 3.8D-16, -2.0D+00, r^2= 2.4D-01 + + Vector 9 Occ=1.000000D+00 E=-1.114034D+00 Symmetry=b2 + MO Center= -7.1D-17, -1.0D-15, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.995036 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.023968D+00 Symmetry=a1 - MO Center= -2.7D-17, -3.7D-15, 1.5D-01, r^2= 1.2D+00 + + Vector 10 Occ=1.000000D+00 E=-1.023972D+00 Symmetry=a1 + MO Center= -1.0D-16, 1.7D-14, 1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.280366 2 O s 34 0.280366 3 O s - 24 0.273492 2 O s 38 0.273492 3 O s - 48 0.255954 4 C s 5 -0.153592 1 Na pz - 47 -0.133366 4 C s 19 -0.129605 2 O s - 33 -0.129605 3 O s 22 0.098652 2 O py - - Vector 11 Occ=1.000000D+00 E=-9.330189D-01 Symmetry=b2 - MO Center= -8.1D-16, 2.8D-15, 1.5D-01, r^2= 1.4D+00 + 20 0.280365 2 O s 34 0.280365 3 O s + 24 0.273490 2 O s 38 0.273490 3 O s + 48 0.255955 4 C s 5 -0.153592 1 Na pz + 47 -0.133367 4 C s 19 -0.129604 2 O s + 33 -0.129604 3 O s 22 0.098652 2 O py + + Vector 11 Occ=1.000000D+00 E=-9.330209D-01 Symmetry=b2 + MO Center= -1.9D-15, -1.6D-14, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.337173 2 O s 38 -0.337173 3 O s - 20 0.331737 2 O s 34 -0.331737 3 O s - 50 -0.255749 4 C py 19 -0.151905 2 O s - 33 0.151905 3 O s 22 0.076063 2 O py - 36 0.076063 3 O py 23 0.050868 2 O pz - - Vector 12 Occ=1.000000D+00 E=-7.156646D-01 Symmetry=a1 - MO Center= -6.6D-17, 6.0D-16, 1.7D+00, r^2= 1.3D+00 + 24 0.337171 2 O s 38 -0.337171 3 O s + 20 0.331736 2 O s 34 -0.331736 3 O s + 50 -0.255754 4 C py 19 -0.151904 2 O s + 33 0.151904 3 O s 22 0.076064 2 O py + 36 0.076064 3 O py 23 0.050869 2 O pz + + Vector 12 Occ=1.000000D+00 E=-7.156636D-01 Symmetry=a1 + MO Center= -1.2D-16, 4.7D-17, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.376869 5 C s 66 0.373975 5 C s - 51 0.213154 4 C pz 61 -0.191785 5 C s - 48 0.121794 4 C s 75 0.120415 6 H s - 77 0.120415 7 H s 24 -0.114546 2 O s - 38 -0.114546 3 O s 20 -0.096501 2 O s - - Vector 13 Occ=1.000000D+00 E=-5.114759D-01 Symmetry=a1 - MO Center= 7.8D-19, 4.3D-16, 1.2D+00, r^2= 2.7D+00 + 51 0.213156 4 C pz 61 -0.191785 5 C s + 48 0.121792 4 C s 75 0.120415 6 H s + 77 0.120415 7 H s 24 -0.114545 2 O s + 38 -0.114545 3 O s 20 -0.096500 2 O s + + Vector 13 Occ=1.000000D+00 E=-5.114744D-01 Symmetry=a1 + MO Center= -5.7D-17, -2.6D-15, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.313380 5 C pz 48 -0.269792 4 C s - 52 -0.237364 4 C s 24 0.218891 2 O s - 38 0.218891 3 O s 20 0.142855 2 O s - 34 0.142855 3 O s 66 0.134994 5 C s + 65 0.313381 5 C pz 48 -0.269790 4 C s + 52 -0.237360 4 C s 24 0.218890 2 O s + 38 0.218890 3 O s 20 0.142854 2 O s + 34 0.142854 3 O s 66 0.134994 5 C s 75 0.133621 6 H s 77 0.133621 7 H s - - Vector 14 Occ=1.000000D+00 E=-4.446793D-01 Symmetry=b2 - MO Center= 1.8D-31, 7.5D-16, 1.4D+00, r^2= 2.7D+00 + + Vector 14 Occ=1.000000D+00 E=-4.446786D-01 Symmetry=b2 + MO Center= 1.3D-32, 2.3D-15, 1.4D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.377365 5 C py 50 0.213726 4 C py - 75 -0.182412 6 H s 77 0.182412 7 H s - 68 0.173553 5 C py 23 -0.164098 2 O pz - 37 0.164098 3 O pz 24 0.161446 2 O s - 38 -0.161446 3 O s 22 -0.120817 2 O py - - Vector 15 Occ=1.000000D+00 E=-4.348426D-01 Symmetry=a1 - MO Center= -2.2D-18, -2.8D-16, 5.2D-01, r^2= 2.4D+00 + 64 0.377362 5 C py 50 0.213728 4 C py + 75 -0.182411 6 H s 77 0.182411 7 H s + 68 0.173552 5 C py 23 -0.164101 2 O pz + 37 0.164101 3 O pz 24 0.161449 2 O s + 38 -0.161449 3 O s 22 -0.120819 2 O py + + Vector 15 Occ=1.000000D+00 E=-4.348431D-01 Symmetry=a1 + MO Center= -1.5D-15, 9.8D-16, 5.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 0.342010 4 C pz 22 -0.304381 2 O py - 36 0.304381 3 O py 65 -0.234522 5 C pz - 24 0.205540 2 O s 38 0.205540 3 O s - 26 -0.177322 2 O py 40 0.177322 3 O py - 69 -0.128302 5 C pz 20 0.113312 2 O s - - Vector 16 Occ=1.000000D+00 E=-4.057090D-01 Symmetry=b1 - MO Center= 4.6D-17, 9.1D-16, 4.2D-01, r^2= 1.7D+00 + 51 0.342008 4 C pz 22 -0.304382 2 O py + 36 0.304382 3 O py 65 -0.234518 5 C pz + 24 0.205543 2 O s 38 0.205543 3 O s + 26 -0.177323 2 O py 40 0.177323 3 O py + 69 -0.128300 5 C pz 20 0.113314 2 O s + + Vector 16 Occ=1.000000D+00 E=-4.057111D-01 Symmetry=b1 + MO Center= 1.6D-15, -3.6D-15, 4.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.365572 4 C px 21 0.302977 2 O px - 35 0.302977 3 O px 25 0.187218 2 O px - 39 0.187218 3 O px 53 0.187991 4 C px - 63 0.173602 5 C px 67 0.105557 5 C px - + 49 0.365573 4 C px 21 0.302978 2 O px + 35 0.302978 3 O px 25 0.187218 2 O px + 39 0.187218 3 O px 53 0.187990 4 C px + 63 0.173599 5 C px 67 0.105555 5 C px + Vector 17 Occ=1.000000D+00 E=-3.877207D-01 Symmetry=b2 - MO Center= -1.3D-16, 8.7D-16, 8.0D-01, r^2= 3.1D+00 + MO Center= -2.9D-16, 1.4D-15, 8.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.298707 4 C py 64 -0.268322 5 C py - 22 -0.254962 2 O py 36 -0.254962 3 O py - 23 -0.193892 2 O pz 37 0.193892 3 O pz - 75 0.154912 6 H s 77 -0.154912 7 H s - 26 -0.153474 2 O py 40 -0.153474 3 O py - - Vector 18 Occ=1.000000D+00 E=-2.652256D-01 Symmetry=a1 - MO Center= -8.1D-17, 1.3D-14, 2.2D-01, r^2= 2.3D+00 + 50 0.298705 4 C py 64 -0.268326 5 C py + 22 -0.254960 2 O py 36 -0.254960 3 O py + 23 -0.193891 2 O pz 37 0.193891 3 O pz + 75 0.154914 6 H s 77 -0.154914 7 H s + 26 -0.153473 2 O py 40 -0.153473 3 O py + + Vector 18 Occ=1.000000D+00 E=-2.652252D-01 Symmetry=a1 + MO Center= 1.1D-16, 1.4D-14, 2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.403726 2 O pz 37 0.403726 3 O pz - 27 0.281551 2 O pz 41 0.281551 3 O pz - 65 0.238724 5 C pz 66 -0.232389 5 C s - 6 -0.182515 1 Na s 51 -0.128279 4 C pz - 69 0.109451 5 C pz 76 0.100532 6 H s - - Vector 19 Occ=1.000000D+00 E=-2.624042D-01 Symmetry=a2 - MO Center= 3.4D-15, -5.4D-15, 7.5D-03, r^2= 1.8D+00 + 23 0.403725 2 O pz 37 0.403725 3 O pz + 27 0.281550 2 O pz 41 0.281550 3 O pz + 65 0.238728 5 C pz 66 -0.232392 5 C s + 6 -0.182515 1 Na s 51 -0.128281 4 C pz + 69 0.109454 5 C pz 76 0.100533 6 H s + + Vector 19 Occ=1.000000D+00 E=-2.624039D-01 Symmetry=a2 + MO Center= 2.3D-15, 1.1D-14, 7.6D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.456684 2 O px 35 -0.456684 3 O px 25 0.356786 2 O px 39 -0.356786 3 O px - 56 -0.040925 4 C d -2 - - Vector 20 Occ=1.000000D+00 E=-2.414663D-01 Symmetry=b2 - MO Center= -2.5D-15, -1.5D-14, 9.0D-02, r^2= 2.1D+00 + 56 -0.040926 4 C d -2 + + Vector 20 Occ=1.000000D+00 E=-2.414651D-01 Symmetry=b2 + MO Center= -2.2D-16, -1.7D-14, 9.0D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.336213 2 O pz 37 0.336213 3 O pz - 22 0.321183 2 O py 36 0.321183 3 O py - 26 0.259143 2 O py 40 0.259143 3 O py + 22 0.321184 2 O py 36 0.321184 3 O py + 26 0.259144 2 O py 40 0.259144 3 O py 27 -0.228166 2 O pz 41 0.228166 3 O pz - 54 0.148873 4 C py 64 -0.074382 5 C py - - Vector 21 Occ=1.000000D+00 E=-2.314074D-01 Symmetry=b1 - MO Center= 2.1D-17, 4.5D-15, 1.6D+00, r^2= 1.9D+00 + 54 0.148875 4 C py 64 -0.074383 5 C py + + Vector 21 Occ=1.000000D+00 E=-2.314066D-01 Symmetry=b1 + MO Center= -1.0D-16, -8.3D-15, 1.6D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 0.549734 5 C px 67 0.470022 5 C px - 21 -0.208354 2 O px 35 -0.208354 3 O px - 25 -0.155935 2 O px 39 -0.155935 3 O px - 7 -0.044013 1 Na px 59 -0.031778 4 C d 1 - 49 0.030595 4 C px - - Vector 22 Occ=0.000000D+00 E=-4.116950D-03 Symmetry=a1 - MO Center= 5.0D-15, -1.3D-13, -2.3D+00, r^2= 9.0D+00 + 63 0.549736 5 C px 67 0.470024 5 C px + 21 -0.208352 2 O px 35 -0.208352 3 O px + 25 -0.155933 2 O px 39 -0.155933 3 O px + 7 -0.044012 1 Na px 59 -0.031778 4 C d 1 + 49 0.030594 4 C px + + Vector 22 Occ=0.000000D+00 E=-4.116987D-03 Symmetry=a1 + MO Center= 3.7D-15, 4.1D-15, -2.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.141920 1 Na s 2 -0.199624 1 Na s - 66 -0.189334 5 C s 24 -0.130592 2 O s - 38 -0.130592 3 O s 9 -0.111154 1 Na pz - 6 -0.093115 1 Na s 23 0.067489 2 O pz - 37 0.067489 3 O pz 20 -0.059478 2 O s - - Vector 23 Occ=0.000000D+00 E= 2.857601D-02 Symmetry=b1 - MO Center= -4.9D-15, -1.5D-17, -2.0D+00, r^2= 1.4D+01 + 10 1.141916 1 Na s 2 -0.199625 1 Na s + 66 -0.189333 5 C s 24 -0.130590 2 O s + 38 -0.130590 3 O s 9 -0.111154 1 Na pz + 6 -0.093110 1 Na s 23 0.067490 2 O pz + 37 0.067490 3 O pz 20 -0.059477 2 O s + + Vector 23 Occ=0.000000D+00 E= 2.857602D-02 Symmetry=b1 + MO Center= -3.3D-15, 5.0D-16, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.022716 1 Na px 49 -0.150184 4 C px - 53 -0.149671 4 C px 3 -0.058906 1 Na px - 67 0.052207 5 C px 7 -0.030179 1 Na px - - Vector 24 Occ=0.000000D+00 E= 2.916759D-02 Symmetry=b2 - MO Center= 6.3D-17, 1.3D-13, -2.1D+00, r^2= 1.5D+01 + 11 1.022718 1 Na px 49 -0.150177 4 C px + 53 -0.149664 4 C px 3 -0.058906 1 Na px + 67 0.052203 5 C px 7 -0.030179 1 Na px + + Vector 24 Occ=0.000000D+00 E= 2.916757D-02 Symmetry=b2 + MO Center= 4.3D-17, -4.3D-15, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.086563 1 Na py 24 0.112662 2 O s - 38 -0.112662 3 O s 8 -0.090313 1 Na py - 50 0.052857 4 C py 26 -0.050134 2 O py - 40 -0.050134 3 O py 4 -0.049043 1 Na py - 20 0.047962 2 O s 22 -0.047730 2 O py - - Vector 25 Occ=0.000000D+00 E= 3.526164D-02 Symmetry=a1 - MO Center= -2.2D-18, -2.2D-16, -1.7D+00, r^2= 1.6D+01 + 12 1.086561 1 Na py 24 0.112660 2 O s + 38 -0.112660 3 O s 8 -0.090312 1 Na py + 50 0.052856 4 C py 26 -0.050134 2 O py + 40 -0.050134 3 O py 4 -0.049044 1 Na py + 20 0.047961 2 O s 22 -0.047730 2 O py + + Vector 25 Occ=0.000000D+00 E= 3.526180D-02 Symmetry=a1 + MO Center= -8.2D-16, -1.7D-16, -1.7D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.224640 1 Na pz 10 0.454211 1 Na s - 6 -0.356166 1 Na s 66 -0.248824 5 C s - 9 -0.231279 1 Na pz 24 -0.178213 2 O s - 38 -0.178213 3 O s 55 -0.112378 4 C pz - 52 -0.097875 4 C s 76 0.093729 6 H s - - Vector 26 Occ=0.000000D+00 E= 8.311215D-02 Symmetry=b1 - MO Center= 1.0D-14, -3.9D-16, 5.3D-01, r^2= 2.6D+00 + 13 1.224640 1 Na pz 10 0.454212 1 Na s + 6 -0.356165 1 Na s 66 -0.248824 5 C s + 9 -0.231277 1 Na pz 24 -0.178211 2 O s + 38 -0.178211 3 O s 55 -0.112372 4 C pz + 52 -0.097881 4 C s 76 0.093730 6 H s + + Vector 26 Occ=0.000000D+00 E= 8.311683D-02 Symmetry=b1 + MO Center= -1.3D-16, -2.7D-16, 5.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.635776 4 C px 49 0.576052 4 C px - 67 -0.356386 5 C px 25 -0.342110 2 O px - 39 -0.342110 3 O px 21 -0.298536 2 O px - 35 -0.298536 3 O px 11 0.247998 1 Na px - 63 -0.230200 5 C px 7 -0.152382 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.325266D-01 Symmetry=a1 - MO Center= -6.2D-15, 1.6D-15, -3.0D+00, r^2= 9.5D+00 + 53 0.635785 4 C px 49 0.576054 4 C px + 67 -0.356387 5 C px 25 -0.342115 2 O px + 39 -0.342115 3 O px 21 -0.298537 2 O px + 35 -0.298537 3 O px 11 0.247992 1 Na px + 63 -0.230198 5 C px 7 -0.152392 1 Na px + + Vector 27 Occ=0.000000D+00 E= 1.325262D-01 Symmetry=a1 + MO Center= 8.2D-16, 6.7D-15, -3.0D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.980733 1 Na s 10 -1.705467 1 Na s - 9 -0.422757 1 Na pz 13 0.369648 1 Na pz - 66 0.130404 5 C s 76 -0.093269 6 H s - 78 -0.093269 7 H s 5 0.075578 1 Na pz - 23 0.074823 2 O pz 37 0.074823 3 O pz - + 6 1.980739 1 Na s 10 -1.705472 1 Na s + 9 -0.422746 1 Na pz 13 0.369643 1 Na pz + 66 0.130399 5 C s 76 -0.093269 6 H s + 78 -0.093269 7 H s 5 0.075576 1 Na pz + 23 0.074822 2 O pz 37 0.074822 3 O pz + Vector 28 Occ=0.000000D+00 E= 1.503467D-01 Symmetry=a1 - MO Center= -6.6D-16, 7.0D-17, 2.4D+00, r^2= 4.6D+00 + MO Center= -2.2D-16, -2.1D-14, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.827171 5 C s 76 -1.409403 6 H s - 78 -1.409403 7 H s 69 0.691191 5 C pz + 66 1.827164 5 C s 76 -1.409401 6 H s + 78 -1.409401 7 H s 69 0.691194 5 C pz 10 0.377938 1 Na s 13 0.252429 1 Na pz - 65 0.245648 5 C pz 6 -0.228542 1 Na s - 62 0.175239 5 C s 61 -0.121314 5 C s - - Vector 29 Occ=0.000000D+00 E= 1.678475D-01 Symmetry=b2 - MO Center= 9.2D-17, 1.9D-15, 9.4D-01, r^2= 9.5D+00 + 65 0.245650 5 C pz 6 -0.228545 1 Na s + 62 0.175238 5 C s 61 -0.121314 5 C s + + Vector 29 Occ=0.000000D+00 E= 1.678479D-01 Symmetry=b2 + MO Center= 1.0D-17, 1.2D-14, 9.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.268003 6 H s 78 -1.268003 7 H s - 68 1.153119 5 C py 8 0.851796 1 Na py - 12 -0.485176 1 Na py 64 0.333002 5 C py - 54 -0.151735 4 C py 4 -0.134403 1 Na py - 50 0.106308 4 C py 24 0.067125 2 O s - + 76 1.267990 6 H s 78 -1.267990 7 H s + 68 1.153110 5 C py 8 0.851813 1 Na py + 12 -0.485187 1 Na py 64 0.333000 5 C py + 54 -0.151744 4 C py 4 -0.134406 1 Na py + 50 0.106302 4 C py 24 0.067118 2 O s + Vector 30 Occ=0.000000D+00 E= 1.771898D-01 Symmetry=b1 - MO Center= -1.6D-15, 2.0D-15, -2.0D+00, r^2= 7.8D+00 + MO Center= -4.6D-16, -7.7D-17, -2.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.380640 1 Na px 11 -0.861971 1 Na px - 3 -0.222582 1 Na px 25 -0.092895 2 O px - 39 -0.092895 3 O px 21 -0.089803 2 O px - 35 -0.089803 3 O px 53 0.060255 4 C px - 63 0.040637 5 C px 49 0.027947 4 C px - - Vector 31 Occ=0.000000D+00 E= 1.994433D-01 Symmetry=b2 - MO Center= -6.5D-16, 2.6D-15, -4.9D-01, r^2= 1.1D+01 + 7 1.380638 1 Na px 11 -0.861970 1 Na px + 3 -0.222582 1 Na px 25 -0.092897 2 O px + 39 -0.092897 3 O px 21 -0.089805 2 O px + 35 -0.089805 3 O px 53 0.060264 4 C px + 63 0.040635 5 C px 49 0.027953 4 C px + + Vector 31 Occ=0.000000D+00 E= 1.994429D-01 Symmetry=b2 + MO Center= 1.5D-16, 6.8D-15, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.165158 1 Na py 76 -1.026113 6 H s - 78 1.026113 7 H s 68 -0.908343 5 C py - 12 -0.698696 1 Na py 64 -0.273902 5 C py - 4 -0.176182 1 Na py 54 0.169052 4 C py + 8 1.165142 1 Na py 76 -1.026133 6 H s + 78 1.026133 7 H s 68 -0.908363 5 C py + 12 -0.698689 1 Na py 64 -0.273908 5 C py + 4 -0.176180 1 Na py 54 0.169061 4 C py 24 0.162799 2 O s 38 -0.162799 3 O s - + Vector 32 Occ=0.000000D+00 E= 2.326378D-01 Symmetry=a1 - MO Center= -8.7D-16, -1.0D-14, -1.0D+00, r^2= 8.1D+00 + MO Center= -4.0D-16, -7.3D-15, -1.0D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.485808 1 Na pz 52 1.271790 4 C s - 66 -1.194463 5 C s 69 0.893325 5 C pz - 6 0.887698 1 Na s 55 0.854575 4 C pz - 13 -0.732724 1 Na pz 10 -0.503457 1 Na s - 24 -0.332647 2 O s 38 -0.332647 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.807489D-01 Symmetry=a1 - MO Center= -2.0D-15, -1.3D-16, 9.6D-01, r^2= 5.3D+00 + 9 1.485826 1 Na pz 52 1.271692 4 C s + 66 -1.194417 5 C s 69 0.893270 5 C pz + 6 0.887687 1 Na s 55 0.854546 4 C pz + 13 -0.732730 1 Na pz 10 -0.503445 1 Na s + 24 -0.332628 2 O s 38 -0.332628 3 O s + + Vector 33 Occ=0.000000D+00 E= 2.807514D-01 Symmetry=a1 + MO Center= 1.4D-17, -1.3D-16, 9.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.933693 4 C s 69 1.940276 5 C pz - 66 -1.533620 5 C s 55 1.154752 4 C pz - 9 -0.652238 1 Na pz 6 -0.382806 1 Na s - 76 -0.369447 6 H s 78 -0.369447 7 H s - 27 -0.355624 2 O pz 41 -0.355624 3 O pz - - Vector 34 Occ=0.000000D+00 E= 3.716319D-01 Symmetry=a1 - MO Center= -4.9D-15, -8.3D-14, -4.6D-02, r^2= 3.7D+00 + 52 2.933758 4 C s 69 1.940352 5 C pz + 66 -1.533720 5 C s 55 1.154843 4 C pz + 9 -0.652175 1 Na pz 6 -0.382763 1 Na s + 76 -0.369444 6 H s 78 -0.369444 7 H s + 27 -0.355626 2 O pz 41 -0.355626 3 O pz + + Vector 34 Occ=0.000000D+00 E= 3.716382D-01 Symmetry=a1 + MO Center= 2.0D-16, -6.0D-14, -4.6D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.945768 4 C pz 52 -1.418277 4 C s - 24 1.035252 2 O s 38 1.035252 3 O s - 66 -1.038023 5 C s 69 1.006296 5 C pz - 26 0.764921 2 O py 40 -0.764921 3 O py - 51 0.416951 4 C pz 10 0.303249 1 Na s - - Vector 35 Occ=0.000000D+00 E= 3.829575D-01 Symmetry=b2 - MO Center= -7.2D-17, 9.8D-14, 6.1D-01, r^2= 4.7D+00 + 55 1.945748 4 C pz 52 -1.418456 4 C s + 24 1.035304 2 O s 38 1.035304 3 O s + 66 -1.037968 5 C s 69 1.006210 5 C pz + 26 0.764934 2 O py 40 -0.764934 3 O py + 51 0.416914 4 C pz 10 0.303252 1 Na s + + Vector 35 Occ=0.000000D+00 E= 3.829601D-01 Symmetry=b2 + MO Center= 4.2D-17, 7.5D-14, 6.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.585751 4 C py 24 1.554109 2 O s - 38 -1.554109 3 O s 68 -0.991924 5 C py - 76 -0.777840 6 H s 78 0.777840 7 H s - 26 0.495662 2 O py 40 0.495662 3 O py - 27 0.465808 2 O pz 41 -0.465808 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.133583D-01 Symmetry=a2 - MO Center= 8.0D-16, -8.2D-16, -2.0D+00, r^2= 2.8D+00 + 54 2.585791 4 C py 24 1.554141 2 O s + 38 -1.554141 3 O s 68 -0.991923 5 C py + 76 -0.777828 6 H s 78 0.777828 7 H s + 26 0.495658 2 O py 40 0.495658 3 O py + 27 0.465811 2 O pz 41 -0.465811 3 O pz + + Vector 36 Occ=0.000000D+00 E= 4.133580D-01 Symmetry=a2 + MO Center= -2.2D-16, 1.0D-15, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.996819 1 Na d -2 21 0.094633 2 O px - 35 -0.094633 3 O px - - Vector 37 Occ=0.000000D+00 E= 4.169323D-01 Symmetry=b1 - MO Center= 1.0D-15, 3.5D-15, -1.8D+00, r^2= 3.1D+00 + 14 0.996818 1 Na d -2 21 0.094632 2 O px + 35 -0.094632 3 O px + + Vector 37 Occ=0.000000D+00 E= 4.169316D-01 Symmetry=b1 + MO Center= -3.1D-15, 3.1D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.961908 1 Na d 1 53 -0.249664 4 C px - 49 0.219990 4 C px 21 0.137789 2 O px - 35 0.137789 3 O px 25 0.096258 2 O px - 39 0.096258 3 O px 67 0.073914 5 C px - 63 -0.035034 5 C px 31 -0.029227 2 O d 1 - - Vector 38 Occ=0.000000D+00 E= 4.200937D-01 Symmetry=a1 - MO Center= 4.0D-15, -4.1D-15, -1.6D+00, r^2= 4.1D+00 + 17 0.961906 1 Na d 1 53 -0.249671 4 C px + 49 0.219988 4 C px 21 0.137790 2 O px + 35 0.137790 3 O px 25 0.096257 2 O px + 39 0.096257 3 O px 67 0.073916 5 C px + 63 -0.035033 5 C px 31 -0.029227 2 O d 1 + + Vector 38 Occ=0.000000D+00 E= 4.200941D-01 Symmetry=a1 + MO Center= 3.6D-15, -9.1D-15, -1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.922742 1 Na d 2 55 0.731223 4 C pz - 69 0.684564 5 C pz 66 -0.539744 5 C s - 24 0.326445 2 O s 38 0.326445 3 O s - 51 0.254203 4 C pz 26 0.245274 2 O py - 40 -0.245274 3 O py 16 0.242576 1 Na d 0 - - Vector 39 Occ=0.000000D+00 E= 5.373720D-01 Symmetry=b2 - MO Center= -2.3D-16, -2.1D-14, -1.5D+00, r^2= 4.3D+00 + 18 0.922733 1 Na d 2 55 0.731329 4 C pz + 69 0.684600 5 C pz 66 -0.539787 5 C s + 24 0.326521 2 O s 38 0.326521 3 O s + 51 0.254222 4 C pz 26 0.245327 2 O py + 40 -0.245327 3 O py 16 0.242556 1 Na d 0 + + Vector 39 Occ=0.000000D+00 E= 5.373696D-01 Symmetry=b2 + MO Center= 2.6D-17, -2.3D-14, -1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.157045 1 Na d -1 54 -1.021354 4 C py - 8 0.408528 1 Na py 27 -0.405778 2 O pz - 41 0.405778 3 O pz 24 -0.268306 2 O s - 38 0.268306 3 O s 23 -0.246192 2 O pz - 37 0.246192 3 O pz 76 0.229970 6 H s - - Vector 40 Occ=0.000000D+00 E= 5.383880D-01 Symmetry=b1 - MO Center= -6.5D-16, -1.1D-16, 1.9D+00, r^2= 2.5D+00 + 15 1.157032 1 Na d -1 54 -1.021459 4 C py + 8 0.408509 1 Na py 27 -0.405782 2 O pz + 41 0.405782 3 O pz 24 -0.268374 2 O s + 38 0.268374 3 O s 23 -0.246190 2 O pz + 37 0.246190 3 O pz 76 0.229978 6 H s + + Vector 40 Occ=0.000000D+00 E= 5.383883D-01 Symmetry=b1 + MO Center= 1.1D-16, 8.0D-17, 1.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 -1.015452 5 C px 63 0.981160 5 C px - 49 0.362189 4 C px 53 -0.244096 4 C px - 11 0.148426 1 Na px 17 -0.090028 1 Na d 1 + 67 -1.015450 5 C px 63 0.981159 5 C px + 49 0.362190 4 C px 53 -0.244100 4 C px + 11 0.148425 1 Na px 17 -0.090029 1 Na d 1 7 -0.062347 1 Na px 21 0.048683 2 O px 35 0.048683 3 O px 73 0.028042 5 C d 1 - - Vector 41 Occ=0.000000D+00 E= 5.616038D-01 Symmetry=a1 - MO Center= -3.1D-17, 2.8D-14, -1.0D+00, r^2= 4.7D+00 + + Vector 41 Occ=0.000000D+00 E= 5.616025D-01 Symmetry=a1 + MO Center= -2.8D-16, 3.1D-14, -1.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.090340 1 Na d 0 9 0.954440 1 Na pz - 69 0.819011 5 C pz 6 0.725377 1 Na s - 55 0.570827 4 C pz 48 -0.407536 4 C s - 18 -0.362471 1 Na d 2 52 0.300748 4 C s - 66 -0.296144 5 C s 27 0.291514 2 O pz - - Vector 42 Occ=0.000000D+00 E= 5.851174D-01 Symmetry=a1 - MO Center= 3.4D-15, 4.5D-15, 1.7D+00, r^2= 2.8D+00 + 16 1.090348 1 Na d 0 9 0.954422 1 Na pz + 69 0.818928 5 C pz 6 0.725347 1 Na s + 55 0.570801 4 C pz 48 -0.407518 4 C s + 18 -0.362462 1 Na d 2 52 0.300595 4 C s + 66 -0.296120 5 C s 27 0.291524 2 O pz + + Vector 42 Occ=0.000000D+00 E= 5.851197D-01 Symmetry=a1 + MO Center= -6.2D-17, 6.3D-15, 1.7D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.439944 5 C pz 52 1.074256 4 C s - 65 -0.820989 5 C pz 51 -0.596715 4 C pz - 55 0.587095 4 C pz 75 -0.302604 6 H s - 77 -0.302604 7 H s 16 -0.227532 1 Na d 0 - 66 -0.193813 5 C s 76 -0.141273 6 H s - - Vector 43 Occ=0.000000D+00 E= 6.424071D-01 Symmetry=b2 - MO Center= -1.7D-16, -4.7D-15, 6.2D-01, r^2= 1.7D+00 + 69 1.439974 5 C pz 52 1.074355 4 C s + 65 -0.820993 5 C pz 51 -0.596716 4 C pz + 55 0.587099 4 C pz 75 -0.302618 6 H s + 77 -0.302618 7 H s 16 -0.227475 1 Na d 0 + 66 -0.193808 5 C s 76 -0.141274 6 H s + + Vector 43 Occ=0.000000D+00 E= 6.424159D-01 Symmetry=b2 + MO Center= -6.0D-17, 1.9D-14, 6.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.196322 4 C py 50 -1.046979 4 C py - 24 0.433984 2 O s 38 -0.433984 3 O s - 22 -0.252173 2 O py 36 -0.252173 3 O py - 68 0.252240 5 C py 76 0.217568 6 H s - 78 -0.217568 7 H s 57 -0.131838 4 C d -1 - - Vector 44 Occ=0.000000D+00 E= 6.642963D-01 Symmetry=b1 - MO Center= 6.6D-15, -9.9D-16, 7.7D-01, r^2= 3.3D+00 + 54 1.196246 4 C py 50 -1.046985 4 C py + 24 0.433949 2 O s 38 -0.433949 3 O s + 22 -0.252175 2 O py 36 -0.252175 3 O py + 68 0.252259 5 C py 76 0.217592 6 H s + 78 -0.217592 7 H s 57 -0.131844 4 C d -1 + + Vector 44 Occ=0.000000D+00 E= 6.642952D-01 Symmetry=b1 + MO Center= -3.5D-16, -6.2D-16, 7.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.650566 4 C px 49 -0.916117 4 C px - 67 -0.902187 5 C px 63 0.380354 5 C px - 17 0.372668 1 Na d 1 25 -0.205107 2 O px - 39 -0.205107 3 O px 7 -0.169012 1 Na px - 28 -0.050339 2 O d -2 42 0.050339 3 O d -2 - - Vector 45 Occ=0.000000D+00 E= 6.866493D-01 Symmetry=a1 - MO Center= -6.5D-15, -3.3D-15, 1.3D+00, r^2= 3.2D+00 + 53 1.650567 4 C px 49 -0.916114 4 C px + 67 -0.902189 5 C px 63 0.380356 5 C px + 17 0.372666 1 Na d 1 25 -0.205109 2 O px + 39 -0.205109 3 O px 7 -0.169009 1 Na px + 28 -0.050340 2 O d -2 42 0.050340 3 O d -2 + + Vector 45 Occ=0.000000D+00 E= 6.866509D-01 Symmetry=a1 + MO Center= 2.0D-16, -2.4D-14, 1.3D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.307883 4 C s 66 0.986737 5 C s - 48 -0.956590 4 C s 62 -0.920812 5 C s - 75 -0.426071 6 H s 77 -0.426071 7 H s - 65 0.318917 5 C pz 10 -0.274080 1 Na s - 16 -0.263229 1 Na d 0 13 -0.253372 1 Na pz - + 52 1.307835 4 C s 66 0.986731 5 C s + 48 -0.956593 4 C s 62 -0.920810 5 C s + 75 -0.426068 6 H s 77 -0.426068 7 H s + 65 0.318929 5 C pz 10 -0.274075 1 Na s + 16 -0.263218 1 Na d 0 13 -0.253369 1 Na pz + Vector 46 Occ=0.000000D+00 E= 8.311402D-01 Symmetry=b2 - MO Center= -5.0D-16, 1.7D-14, 2.0D+00, r^2= 3.0D+00 + MO Center= -1.3D-17, 4.2D-15, 2.0D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 3.598054 5 C py 54 -2.547343 4 C py - 76 1.980243 6 H s 78 -1.980243 7 H s - 64 -1.152687 5 C py 24 -1.127879 2 O s - 38 1.127879 3 O s 27 -0.401553 2 O pz - 41 0.401553 3 O pz 26 -0.335418 2 O py - - Vector 47 Occ=0.000000D+00 E= 8.940957D-01 Symmetry=a1 - MO Center= 1.6D-15, 4.6D-15, 6.3D-01, r^2= 4.3D+00 + 68 3.598052 5 C py 54 -2.547351 4 C py + 76 1.980233 6 H s 78 -1.980233 7 H s + 64 -1.152687 5 C py 24 -1.127892 2 O s + 38 1.127892 3 O s 27 -0.401550 2 O pz + 41 0.401550 3 O pz 26 -0.335414 2 O py + + Vector 47 Occ=0.000000D+00 E= 8.940921D-01 Symmetry=a1 + MO Center= 1.4D-16, 1.5D-15, 6.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.611728 4 C s 55 -2.068947 4 C pz - 48 -1.187362 4 C s 9 -1.158367 1 Na pz - 24 -1.099264 2 O s 38 -1.099264 3 O s - 6 -0.936725 1 Na s 16 -0.761059 1 Na d 0 - 66 0.741093 5 C s 76 -0.636606 6 H s - - Vector 48 Occ=0.000000D+00 E= 9.352530D-01 Symmetry=a1 - MO Center= -8.9D-16, -5.4D-13, 1.5D+00, r^2= 4.7D+00 + 52 3.611699 4 C s 55 -2.069052 4 C pz + 48 -1.187348 4 C s 9 -1.158357 1 Na pz + 24 -1.099307 2 O s 38 -1.099307 3 O s + 6 -0.936711 1 Na s 16 -0.761063 1 Na d 0 + 66 0.741071 5 C s 76 -0.636560 6 H s + + Vector 48 Occ=0.000000D+00 E= 9.352526D-01 Symmetry=a1 + MO Center= -4.6D-18, -3.2D-13, 1.5D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 3.062066 4 C pz 69 1.380040 5 C pz - 62 -1.148140 5 C s 76 -1.137977 6 H s - 78 -1.137977 7 H s 9 0.956013 1 Na pz - 6 0.823295 1 Na s 24 0.672568 2 O s - 38 0.672568 3 O s 16 0.661504 1 Na d 0 - - Vector 49 Occ=0.000000D+00 E= 9.394211D-01 Symmetry=b2 - MO Center= -4.3D-16, 4.4D-13, 7.3D-01, r^2= 5.0D+00 + 55 3.061882 4 C pz 69 1.380008 5 C pz + 62 -1.148195 5 C s 76 -1.138020 6 H s + 78 -1.138020 7 H s 9 0.955908 1 Na pz + 6 0.823192 1 Na s 24 0.672551 2 O s + 38 0.672551 3 O s 16 0.661442 1 Na d 0 + + Vector 49 Occ=0.000000D+00 E= 9.394184D-01 Symmetry=b2 + MO Center= -1.5D-15, 2.7D-13, 7.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.784263 4 C py 26 0.915325 2 O py - 40 0.915325 3 O py 24 0.810426 2 O s - 38 -0.810426 3 O s 68 -0.698770 5 C py - 75 -0.540426 6 H s 77 0.540426 7 H s - 27 0.499616 2 O pz 41 -0.499616 3 O pz - - Vector 50 Occ=0.000000D+00 E= 9.567106D-01 Symmetry=a1 - MO Center= -2.8D-15, 8.9D-14, 4.6D-02, r^2= 4.2D+00 + 54 1.784251 4 C py 26 0.915330 2 O py + 40 0.915330 3 O py 24 0.810447 2 O s + 38 -0.810447 3 O s 68 -0.698745 5 C py + 75 -0.540425 6 H s 77 0.540425 7 H s + 27 0.499621 2 O pz 41 -0.499621 3 O pz + + Vector 50 Occ=0.000000D+00 E= 9.567110D-01 Symmetry=a1 + MO Center= -5.9D-18, 6.5D-14, 4.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.441903 4 C s 66 -2.121227 5 C s - 26 -1.033765 2 O py 40 1.033765 3 O py - 55 0.800002 4 C pz 62 0.627905 5 C s - 69 0.619791 5 C pz 22 0.576177 2 O py - 36 -0.576177 3 O py 24 -0.428556 2 O s - - Vector 51 Occ=0.000000D+00 E= 9.835671D-01 Symmetry=a2 - MO Center= -6.5D-16, -1.6D-14, -1.4D-02, r^2= 2.7D+00 + 52 2.441874 4 C s 66 -2.121145 5 C s + 26 -1.033758 2 O py 40 1.033758 3 O py + 55 0.800106 4 C pz 62 0.627829 5 C s + 69 0.619838 5 C pz 22 0.576179 2 O py + 36 -0.576179 3 O py 24 -0.428543 2 O s + + Vector 51 Occ=0.000000D+00 E= 9.835676D-01 Symmetry=a2 + MO Center= 1.4D-15, -1.9D-14, -1.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.803417 2 O px 39 -0.803417 3 O px - 21 -0.676818 2 O px 35 0.676818 3 O px - 14 0.215517 1 Na d -2 70 -0.050949 5 C d -2 - 28 -0.031495 2 O d -2 42 -0.031495 3 O d -2 - + 25 0.803419 2 O px 39 -0.803419 3 O px + 21 -0.676817 2 O px 35 0.676817 3 O px + 14 0.215514 1 Na d -2 70 -0.050949 5 C d -2 + 28 -0.031497 2 O d -2 42 -0.031497 3 O d -2 + Vector 52 Occ=0.000000D+00 E= 1.081744D+00 Symmetry=b2 - MO Center= 1.5D-15, 3.1D-14, 9.0D-01, r^2= 3.7D+00 + MO Center= 2.6D-16, 6.5D-14, 9.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.353726 4 C py 68 -1.723869 5 C py - 24 0.902570 2 O s 38 -0.902570 3 O s - 75 -0.610819 6 H s 77 0.610819 7 H s - 26 -0.473808 2 O py 40 -0.473808 3 O py - 22 0.407272 2 O py 36 0.407272 3 O py - - Vector 53 Occ=0.000000D+00 E= 1.093124D+00 Symmetry=a1 - MO Center= -5.5D-15, -4.0D-14, 1.2D+00, r^2= 3.9D+00 + 54 2.353738 4 C py 68 -1.723867 5 C py + 24 0.902579 2 O s 38 -0.902579 3 O s + 75 -0.610822 6 H s 77 0.610822 7 H s + 26 -0.473814 2 O py 40 -0.473814 3 O py + 22 0.407270 2 O py 36 0.407270 3 O py + + Vector 53 Occ=0.000000D+00 E= 1.093127D+00 Symmetry=a1 + MO Center= -1.6D-16, -7.8D-14, 1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 6.467113 5 C s 55 -4.911318 4 C pz - 52 -3.263230 4 C s 69 -1.960989 5 C pz - 62 -1.465191 5 C s 48 1.049436 4 C s - 9 -0.851144 1 Na pz 6 -0.782074 1 Na s - 26 -0.702841 2 O py 40 0.702841 3 O py - - Vector 54 Occ=0.000000D+00 E= 1.109370D+00 Symmetry=b1 - MO Center= 4.6D-15, 1.7D-14, -2.4D-02, r^2= 3.1D+00 + 66 6.467162 5 C s 55 -4.911374 4 C pz + 52 -3.263337 4 C s 69 -1.961013 5 C pz + 62 -1.465182 5 C s 48 1.049452 4 C s + 9 -0.851126 1 Na pz 6 -0.782050 1 Na s + 26 -0.702827 2 O py 40 0.702827 3 O py + + Vector 54 Occ=0.000000D+00 E= 1.109372D+00 Symmetry=b1 + MO Center= 1.3D-16, 1.9D-14, -2.4D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.059131 2 O px 39 1.059131 3 O px - 53 -0.825338 4 C px 21 -0.662195 2 O px - 35 -0.662195 3 O px 17 0.262550 1 Na d 1 - 7 -0.199421 1 Na px 67 0.146381 5 C px - 49 0.111542 4 C px 73 -0.065110 5 C d 1 - - Vector 55 Occ=0.000000D+00 E= 1.178618D+00 Symmetry=a1 - MO Center= 5.0D-16, -1.5D-14, 1.9D-01, r^2= 3.5D+00 + 25 1.059137 2 O px 39 1.059137 3 O px + 53 -0.825357 4 C px 21 -0.662196 2 O px + 35 -0.662196 3 O px 17 0.262550 1 Na d 1 + 7 -0.199418 1 Na px 67 0.146386 5 C px + 49 0.111545 4 C px 73 -0.065111 5 C d 1 + + Vector 55 Occ=0.000000D+00 E= 1.178619D+00 Symmetry=a1 + MO Center= 7.8D-18, -1.2D-14, 1.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.843930 4 C s 27 -1.248824 2 O pz - 41 -1.248824 3 O pz 6 -0.888939 1 Na s - 9 -0.851996 1 Na pz 24 -0.698533 2 O s - 38 -0.698533 3 O s 23 0.603728 2 O pz - 37 0.603728 3 O pz 55 -0.529814 4 C pz - - Vector 56 Occ=0.000000D+00 E= 1.326337D+00 Symmetry=b2 - MO Center= -8.6D-18, 1.7D-14, -1.2D-01, r^2= 3.8D+00 + 52 1.843860 4 C s 27 -1.248820 2 O pz + 41 -1.248820 3 O pz 6 -0.888962 1 Na s + 9 -0.852032 1 Na pz 24 -0.698578 2 O s + 38 -0.698578 3 O s 23 0.603726 2 O pz + 37 0.603726 3 O pz 55 -0.529980 4 C pz + + Vector 56 Occ=0.000000D+00 E= 1.326338D+00 Symmetry=b2 + MO Center= -1.3D-17, 1.3D-14, -1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.417739 2 O pz 41 -1.417739 3 O pz - 54 1.163274 4 C py 8 -0.701697 1 Na py - 15 -0.670694 1 Na d -1 23 -0.650820 2 O pz - 37 0.650820 3 O pz 68 0.589169 5 C py - 24 0.436036 2 O s 38 -0.436036 3 O s - - Vector 57 Occ=0.000000D+00 E= 1.374954D+00 Symmetry=b1 - MO Center= -3.1D-17, 7.1D-14, 9.8D-01, r^2= 1.6D+00 + 27 1.417728 2 O pz 41 -1.417728 3 O pz + 54 1.163231 4 C py 8 -0.701677 1 Na py + 15 -0.670685 1 Na d -1 23 -0.650820 2 O pz + 37 0.650820 3 O pz 68 0.589203 5 C py + 24 0.436031 2 O s 38 -0.436031 3 O s + + Vector 57 Occ=0.000000D+00 E= 1.374955D+00 Symmetry=b1 + MO Center= 7.5D-17, 7.1D-14, 9.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.605504 4 C d 1 73 -0.536448 5 C d 1 - 53 0.291868 4 C px 28 0.226682 2 O d -2 - 42 -0.226682 3 O d -2 25 -0.126644 2 O px - 39 -0.126644 3 O px 17 0.118956 1 Na d 1 - 63 0.115672 5 C px 49 -0.099433 4 C px - - Vector 58 Occ=0.000000D+00 E= 1.441581D+00 Symmetry=a2 - MO Center= 2.4D-16, -1.2D-14, 4.2D-01, r^2= 1.6D+00 + 59 0.605503 4 C d 1 73 -0.536446 5 C d 1 + 53 0.291875 4 C px 28 0.226683 2 O d -2 + 42 -0.226683 3 O d -2 25 -0.126648 2 O px + 39 -0.126648 3 O px 17 0.118953 1 Na d 1 + 63 0.115672 5 C px 49 -0.099435 4 C px + + Vector 58 Occ=0.000000D+00 E= 1.441585D+00 Symmetry=a2 + MO Center= -3.6D-18, -1.1D-14, 4.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 0.595072 4 C d -2 28 -0.284849 2 O d -2 - 42 -0.284849 3 O d -2 70 0.280961 5 C d -2 - 31 0.256608 2 O d 1 45 -0.256608 3 O d 1 - 25 0.140672 2 O px 39 -0.140672 3 O px - 14 0.085003 1 Na d -2 21 0.048473 2 O px - - Vector 59 Occ=0.000000D+00 E= 1.652682D+00 Symmetry=a2 - MO Center= 3.3D-17, 6.5D-15, 1.9D+00, r^2= 1.0D+00 + 56 0.595070 4 C d -2 28 -0.284844 2 O d -2 + 42 -0.284844 3 O d -2 70 0.280966 5 C d -2 + 31 0.256611 2 O d 1 45 -0.256611 3 O d 1 + 25 0.140666 2 O px 39 -0.140666 3 O px + 14 0.085001 1 Na d -2 21 0.048480 2 O px + + Vector 59 Occ=0.000000D+00 E= 1.652684D+00 Symmetry=a2 + MO Center= 3.5D-17, 6.9D-15, 1.9D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.953397 5 C d -2 28 0.141051 2 O d -2 - 42 0.141051 3 O d -2 56 -0.115770 4 C d -2 - 31 -0.103017 2 O d 1 45 0.103017 3 O d 1 - 21 -0.058155 2 O px 35 0.058155 3 O px - 25 0.039304 2 O px 39 -0.039304 3 O px - - Vector 60 Occ=0.000000D+00 E= 1.728556D+00 Symmetry=a1 - MO Center= 1.2D-16, -3.5D-14, -1.4D-01, r^2= 2.9D+00 + 70 0.953395 5 C d -2 28 0.141051 2 O d -2 + 42 0.141051 3 O d -2 56 -0.115772 4 C d -2 + 31 -0.103020 2 O d 1 45 0.103020 3 O d 1 + 21 -0.058158 2 O px 35 0.058158 3 O px + 25 0.039306 2 O px 39 -0.039306 3 O px + + Vector 60 Occ=0.000000D+00 E= 1.728558D+00 Symmetry=a1 + MO Center= 1.4D-16, -3.9D-14, -1.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.387321 2 O s 38 2.387321 3 O s - 55 1.609944 4 C pz 20 -1.079871 2 O s - 34 -1.079871 3 O s 26 0.881746 2 O py - 40 -0.881746 3 O py 9 -0.872184 1 Na pz - 6 -0.822041 1 Na s 52 -0.766448 4 C s - - Vector 61 Occ=0.000000D+00 E= 1.769863D+00 Symmetry=a1 - MO Center= -9.5D-17, 8.3D-14, 6.2D-01, r^2= 2.0D+00 + 24 2.387262 2 O s 38 2.387262 3 O s + 55 1.610082 4 C pz 20 -1.079826 2 O s + 34 -1.079826 3 O s 26 0.881727 2 O py + 40 -0.881727 3 O py 9 -0.872157 1 Na pz + 6 -0.822009 1 Na s 52 -0.766267 4 C s + + Vector 61 Occ=0.000000D+00 E= 1.769865D+00 Symmetry=a1 + MO Center= -3.0D-17, 7.8D-14, 6.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.630986 4 C s 66 -1.138601 5 C s - 24 -1.093727 2 O s 38 -1.093727 3 O s - 55 0.756113 4 C pz 48 -0.592410 4 C s - 20 0.536145 2 O s 34 0.536145 3 O s - 27 -0.410176 2 O pz 41 -0.410176 3 O pz - - Vector 62 Occ=0.000000D+00 E= 1.833376D+00 Symmetry=b2 - MO Center= 2.2D-17, 2.2D-13, 1.5D-01, r^2= 2.0D+00 + 52 2.631131 4 C s 66 -1.138545 5 C s + 24 -1.093977 2 O s 38 -1.093977 3 O s + 55 0.755927 4 C pz 48 -0.592369 4 C s + 20 0.536243 2 O s 34 0.536243 3 O s + 27 -0.410145 2 O pz 41 -0.410145 3 O pz + + Vector 62 Occ=0.000000D+00 E= 1.833382D+00 Symmetry=b2 + MO Center= 5.9D-18, 2.1D-13, 1.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.558426 2 O d 0 44 -0.558426 3 O d 0 - 68 0.487972 5 C py 57 -0.477593 4 C d -1 - 24 0.353057 2 O s 38 -0.353057 3 O s - 22 0.275285 2 O py 36 0.275285 3 O py - 15 0.262834 1 Na d -1 8 0.228214 1 Na py - - Vector 63 Occ=0.000000D+00 E= 1.856969D+00 Symmetry=a2 - MO Center= 8.2D-16, 2.0D-11, -4.0D-02, r^2= 1.9D+00 + 68 0.487812 5 C py 57 -0.477605 4 C d -1 + 24 0.353400 2 O s 38 -0.353400 3 O s + 22 0.275273 2 O py 36 0.275273 3 O py + 15 0.262860 1 Na d -1 8 0.228229 1 Na py + + Vector 63 Occ=0.000000D+00 E= 1.856970D+00 Symmetry=a2 + MO Center= 7.9D-16, 2.0D-11, -4.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.546589 2 O d 1 45 -0.546589 3 O d 1 - 28 0.453542 2 O d -2 42 0.453542 3 O d -2 - 14 0.113231 1 Na d -2 25 0.079757 2 O px - 39 -0.079757 3 O px 21 -0.052573 2 O px - 35 0.052573 3 O px - - Vector 64 Occ=0.000000D+00 E= 1.859033D+00 Symmetry=b1 - MO Center= -2.2D-17, -2.0D-11, 3.0D-01, r^2= 2.4D+00 + 31 0.546585 2 O d 1 45 -0.546585 3 O d 1 + 28 0.453546 2 O d -2 42 0.453546 3 O d -2 + 14 0.113227 1 Na d -2 25 0.079758 2 O px + 39 -0.079758 3 O px 21 -0.052574 2 O px + 35 0.052574 3 O px + + Vector 64 Occ=0.000000D+00 E= 1.859030D+00 Symmetry=b1 + MO Center= -1.7D-17, -2.0D-11, 3.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.594838 2 O d 1 45 0.594838 3 O d 1 - 73 0.438439 5 C d 1 28 0.238880 2 O d -2 - 42 -0.238880 3 O d -2 17 0.190814 1 Na d 1 - 67 0.144365 5 C px 59 0.142770 4 C d 1 - 53 -0.129945 4 C px 7 -0.125634 1 Na px - - Vector 65 Occ=0.000000D+00 E= 1.897048D+00 Symmetry=b2 - MO Center= -7.8D-16, 5.7D-14, 8.1D-02, r^2= 2.5D+00 + 31 0.594836 2 O d 1 45 0.594836 3 O d 1 + 73 0.438447 5 C d 1 28 0.238879 2 O d -2 + 42 -0.238879 3 O d -2 17 0.190810 1 Na d 1 + 67 0.144369 5 C px 59 0.142766 4 C d 1 + 53 -0.129951 4 C px 7 -0.125631 1 Na px + + Vector 65 Occ=0.000000D+00 E= 1.897056D+00 Symmetry=b2 + MO Center= -7.6D-16, 7.3D-14, 8.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 3.374284 4 C py 24 3.183465 2 O s - 38 -3.183465 3 O s 68 -1.540219 5 C py - 20 -1.135120 2 O s 34 1.135120 3 O s - 26 0.744595 2 O py 40 0.744595 3 O py - 76 -0.528575 6 H s 78 0.528575 7 H s - - Vector 66 Occ=0.000000D+00 E= 1.946807D+00 Symmetry=a1 - MO Center= 1.0D-16, -6.5D-14, 4.5D-01, r^2= 2.5D+00 + 54 3.374429 4 C py 24 3.183536 2 O s + 38 -3.183536 3 O s 68 -1.540329 5 C py + 20 -1.135134 2 O s 34 1.135134 3 O s + 26 0.744612 2 O py 40 0.744612 3 O py + 76 -0.528614 6 H s 78 0.528614 7 H s + + Vector 66 Occ=0.000000D+00 E= 1.946811D+00 Symmetry=a1 + MO Center= 1.2D-16, -7.7D-14, 4.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 2.328574 4 C pz 52 -1.811358 4 C s - 66 -1.066405 5 C s 24 1.051906 2 O s - 38 1.051906 3 O s 9 0.773130 1 Na pz - 6 0.714890 1 Na s 26 0.524190 2 O py - 40 -0.524190 3 O py 60 0.497726 4 C d 2 - - Vector 67 Occ=0.000000D+00 E= 1.996346D+00 Symmetry=b2 - MO Center= 1.8D-17, 2.0D-14, 3.5D-01, r^2= 2.3D+00 + 55 2.328597 4 C pz 52 -1.811336 4 C s + 66 -1.066442 5 C s 24 1.051930 2 O s + 38 1.051930 3 O s 9 0.773116 1 Na pz + 6 0.714872 1 Na s 26 0.524193 2 O py + 40 -0.524193 3 O py 60 0.497727 4 C d 2 + + Vector 67 Occ=0.000000D+00 E= 1.996353D+00 Symmetry=b2 + MO Center= 8.7D-18, 1.2D-14, 3.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.330506 4 C py 24 1.478703 2 O s - 38 -1.478703 3 O s 68 -0.931107 5 C py - 27 0.614905 2 O pz 41 -0.614905 3 O pz - 32 0.460230 2 O d 2 46 -0.460230 3 O d 2 - 71 0.425561 5 C d -1 57 -0.412605 4 C d -1 - - Vector 68 Occ=0.000000D+00 E= 2.038351D+00 Symmetry=a1 - MO Center= 1.0D-16, -2.3D-13, 1.2D+00, r^2= 2.4D+00 + 54 2.330367 4 C py 24 1.478592 2 O s + 38 -1.478592 3 O s 68 -0.931019 5 C py + 27 0.614886 2 O pz 41 -0.614886 3 O pz + 32 0.460226 2 O d 2 46 -0.460226 3 O d 2 + 71 0.425564 5 C d -1 57 -0.412606 4 C d -1 + + Vector 68 Occ=0.000000D+00 E= 2.038354D+00 Symmetry=a1 + MO Center= 9.8D-17, -2.1D-13, 1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.534405 5 C s 55 -0.801415 4 C pz - 74 -0.738553 5 C d 2 24 -0.527666 2 O s - 38 -0.527666 3 O s 69 -0.455785 5 C pz - 62 -0.452080 5 C s 75 -0.417202 6 H s - 77 -0.417202 7 H s 30 -0.326881 2 O d 0 - - Vector 69 Occ=0.000000D+00 E= 2.072094D+00 Symmetry=b1 - MO Center= -2.4D-17, -2.5D-14, 8.0D-01, r^2= 2.3D+00 + 66 1.534405 5 C s 55 -0.801375 4 C pz + 74 -0.738555 5 C d 2 24 -0.527649 2 O s + 38 -0.527649 3 O s 69 -0.455789 5 C pz + 62 -0.452089 5 C s 75 -0.417202 6 H s + 77 -0.417202 7 H s 30 -0.326887 2 O d 0 + + Vector 69 Occ=0.000000D+00 E= 2.072100D+00 Symmetry=b1 + MO Center= 4.2D-18, -2.6D-14, 8.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.673525 5 C d 1 53 -0.592550 4 C px - 31 -0.418746 2 O d 1 45 -0.418746 3 O d 1 - 28 0.394248 2 O d -2 42 -0.394248 3 O d -2 - 25 0.314732 2 O px 39 0.314732 3 O px - 67 0.272509 5 C px 49 -0.239185 4 C px - - Vector 70 Occ=0.000000D+00 E= 2.114450D+00 Symmetry=b2 - MO Center= -2.4D-17, 2.1D-14, 1.4D+00, r^2= 2.4D+00 + 31 -0.418749 2 O d 1 45 -0.418749 3 O d 1 + 28 0.394245 2 O d -2 42 -0.394245 3 O d -2 + 25 0.314736 2 O px 39 0.314736 3 O px + 67 0.272508 5 C px 49 -0.239195 4 C px + + Vector 70 Occ=0.000000D+00 E= 2.114455D+00 Symmetry=b2 + MO Center= -1.6D-17, 1.9D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.125600 4 C py 24 1.581172 2 O s - 38 -1.581172 3 O s 68 -1.350833 5 C py - 71 -0.758163 5 C d -1 75 -0.641718 6 H s - 77 0.641718 7 H s 20 -0.504334 2 O s - 34 0.504334 3 O s 27 0.478970 2 O pz - - Vector 71 Occ=0.000000D+00 E= 2.190135D+00 Symmetry=a1 - MO Center= 6.7D-17, -5.2D-14, 1.3D+00, r^2= 2.0D+00 + 54 2.125618 4 C py 24 1.581185 2 O s + 38 -1.581185 3 O s 68 -1.350831 5 C py + 71 -0.758167 5 C d -1 75 -0.641717 6 H s + 77 0.641717 7 H s 20 -0.504333 2 O s + 34 0.504333 3 O s 27 0.478979 2 O pz + + Vector 71 Occ=0.000000D+00 E= 2.190141D+00 Symmetry=a1 + MO Center= 4.8D-17, -5.2D-14, 1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.263355 4 C pz 69 0.761331 5 C pz - 66 -0.712839 5 C s 74 -0.585335 5 C d 2 - 72 -0.581819 5 C d 0 24 0.553816 2 O s - 38 0.553816 3 O s 60 0.506895 4 C d 2 - 48 0.356556 4 C s 51 0.340106 4 C pz - - Vector 72 Occ=0.000000D+00 E= 2.455930D+00 Symmetry=a1 - MO Center= 3.2D-16, -3.0D-15, 1.2D+00, r^2= 1.8D+00 + 55 1.263392 4 C pz 69 0.761351 5 C pz + 66 -0.712900 5 C s 74 -0.585319 5 C d 2 + 72 -0.581831 5 C d 0 24 0.553821 2 O s + 38 0.553821 3 O s 60 0.506895 4 C d 2 + 48 0.356533 4 C s 51 0.340127 4 C pz + + Vector 72 Occ=0.000000D+00 E= 2.455937D+00 Symmetry=a1 + MO Center= 3.1D-16, -1.9D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 3.048868 5 C s 52 -2.519804 4 C s - 55 -2.238847 4 C pz 69 -1.463376 5 C pz - 72 0.851645 5 C d 0 60 0.628742 4 C d 2 - 58 -0.524398 4 C d 0 48 0.441150 4 C s - 51 -0.389354 4 C pz 65 -0.356840 5 C pz - - Vector 73 Occ=0.000000D+00 E= 2.496347D+00 Symmetry=b1 - MO Center= -2.1D-16, -3.4D-14, 4.8D-01, r^2= 1.7D+00 + 66 3.048843 5 C s 52 -2.519809 4 C s + 55 -2.238820 4 C pz 69 -1.463363 5 C pz + 72 0.851641 5 C d 0 60 0.628759 4 C d 2 + 58 -0.524404 4 C d 0 48 0.441136 4 C s + 51 -0.389349 4 C pz 65 -0.356844 5 C pz + + Vector 73 Occ=0.000000D+00 E= 2.496358D+00 Symmetry=b1 + MO Center= -2.1D-16, -3.7D-14, 4.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.892569 4 C d 1 28 -0.595069 2 O d -2 - 42 0.595069 3 O d -2 73 0.425166 5 C d 1 - 25 -0.292615 2 O px 39 -0.292615 3 O px - 53 0.226615 4 C px 49 0.191671 4 C px - 17 -0.069535 1 Na d 1 7 0.060206 1 Na px - - Vector 74 Occ=0.000000D+00 E= 2.665808D+00 Symmetry=a2 - MO Center= -3.2D-17, -4.4D-15, 3.2D-01, r^2= 1.6D+00 + 59 0.892574 4 C d 1 28 -0.595075 2 O d -2 + 42 0.595075 3 O d -2 73 0.425161 5 C d 1 + 25 -0.292621 2 O px 39 -0.292621 3 O px + 53 0.226624 4 C px 49 0.191683 4 C px + 17 -0.069536 1 Na d 1 7 0.060206 1 Na px + + Vector 74 Occ=0.000000D+00 E= 2.665821D+00 Symmetry=a2 + MO Center= 4.6D-17, 1.8D-16, 3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 1.036944 4 C d -2 28 0.547666 2 O d -2 - 42 0.547666 3 O d -2 31 -0.422398 2 O d 1 - 45 0.422398 3 O d 1 25 0.252045 2 O px - 39 -0.252045 3 O px 70 -0.107868 5 C d -2 - - Vector 75 Occ=0.000000D+00 E= 2.810412D+00 Symmetry=b2 - MO Center= -2.1D-17, 1.2D-13, 5.3D-01, r^2= 2.1D+00 + 56 1.036955 4 C d -2 28 0.547670 2 O d -2 + 42 0.547670 3 O d -2 31 -0.422403 2 O d 1 + 45 0.422403 3 O d 1 25 0.252048 2 O px + 39 -0.252048 3 O px 70 -0.107868 5 C d -2 + + Vector 75 Occ=0.000000D+00 E= 2.810433D+00 Symmetry=b2 + MO Center= -1.8D-17, 1.5D-13, 5.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.301094 2 O s 38 -2.301094 3 O s - 54 2.129144 4 C py 27 0.916588 2 O pz - 41 -0.916588 3 O pz 50 0.867559 4 C py - 20 -0.838901 2 O s 34 0.838901 3 O s - 26 0.821280 2 O py 40 0.821280 3 O py - - Vector 76 Occ=0.000000D+00 E= 2.940234D+00 Symmetry=a1 - MO Center= -3.8D-19, -3.1D-13, 1.7D-01, r^2= 2.2D+00 + 24 2.301152 2 O s 38 -2.301152 3 O s + 54 2.129170 4 C py 27 0.916603 2 O pz + 41 -0.916603 3 O pz 50 0.867587 4 C py + 20 -0.838916 2 O s 34 0.838916 3 O s + 26 0.821300 2 O py 40 0.821300 3 O py + + Vector 76 Occ=0.000000D+00 E= 2.940246D+00 Symmetry=a1 + MO Center= -1.7D-17, -4.8D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.606006 4 C s 24 2.496452 2 O s - 38 2.496452 3 O s 55 1.721613 4 C pz - 26 1.440238 2 O py 40 -1.440238 3 O py - 48 -1.375826 4 C s 32 -0.720056 2 O d 2 - 46 -0.720056 3 O d 2 20 -0.714813 2 O s - - Vector 77 Occ=0.000000D+00 E= 3.004003D+00 Symmetry=b2 - MO Center= 7.5D-17, 1.1D-13, 4.9D-01, r^2= 2.1D+00 + 52 -2.606022 4 C s 24 2.496511 2 O s + 38 2.496511 3 O s 55 1.721639 4 C pz + 26 1.440262 2 O py 40 -1.440262 3 O py + 48 -1.375919 4 C s 32 -0.720065 2 O d 2 + 46 -0.720065 3 O d 2 20 -0.714812 2 O s + + Vector 77 Occ=0.000000D+00 E= 3.004011D+00 Symmetry=b2 + MO Center= 5.7D-17, 2.7D-13, 4.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.874255 2 O s 38 -1.874255 3 O s - 54 1.508128 4 C py 57 -1.164561 4 C d -1 - 50 1.123425 4 C py 26 0.912025 2 O py - 40 0.912025 3 O py 32 -0.612702 2 O d 2 - 46 0.612702 3 O d 2 68 -0.574567 5 C py - - Vector 78 Occ=0.000000D+00 E= 3.115176D+00 Symmetry=a1 - MO Center= -3.1D-17, 3.8D-14, 3.7D-01, r^2= 1.8D+00 + 24 1.874226 2 O s 38 -1.874226 3 O s + 54 1.508066 4 C py 57 -1.164571 4 C d -1 + 50 1.123441 4 C py 26 0.912018 2 O py + 40 0.912018 3 O py 32 -0.612706 2 O d 2 + 46 0.612706 3 O d 2 68 -0.574539 5 C py + + Vector 78 Occ=0.000000D+00 E= 3.115194D+00 Symmetry=a1 + MO Center= -3.3D-17, 3.0D-14, 3.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.067196 4 C s 58 -1.000772 4 C d 0 - 60 -0.914324 4 C d 2 24 -0.772922 2 O s - 38 -0.772922 3 O s 29 -0.742262 2 O d -1 - 43 0.742262 3 O d -1 27 -0.624507 2 O pz - 41 -0.624507 3 O pz 48 0.596101 4 C s - - + 52 1.067112 4 C s 58 -1.000799 4 C d 0 + 60 -0.914318 4 C d 2 24 -0.772840 2 O s + 38 -0.772840 3 O s 29 -0.742256 2 O d -1 + 43 0.742256 3 O d -1 27 -0.624507 2 O pz + 41 -0.624507 3 O pz 48 0.596091 4 C s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-3.844480D+01 Symmetry=a1 - MO Center= -1.4D-23, 5.1D-23, -2.0D+00, r^2= 7.7D-03 + MO Center= -1.4D-23, 2.0D-21, -2.0D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997729 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909203D+01 Symmetry=b2 - MO Center= 2.0D-18, -4.6D-11, -4.0D-03, r^2= 1.3D+00 + MO Center= 1.2D-34, 1.0D-16, -4.0D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703723 2 O s 33 -0.703723 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909196D+01 Symmetry=a1 - MO Center= -7.5D-21, 4.6D-11, -4.0D-03, r^2= 1.3D+00 + MO Center= -6.5D-21, 6.0D-17, -4.0D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703687 2 O s 33 0.703687 3 O s - - Vector 4 Occ=1.000000D+00 E=-1.027668D+01 Symmetry=a1 - MO Center= 2.6D-20, -1.9D-17, 6.0D-01, r^2= 2.8D-02 + + Vector 4 Occ=1.000000D+00 E=-1.027667D+01 Symmetry=a1 + MO Center= 3.3D-20, -2.2D-17, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995122 4 C s 48 0.036715 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.018181D+01 Symmetry=a1 - MO Center= 7.0D-21, -3.2D-18, 2.1D+00, r^2= 2.8D-02 + MO Center= 4.7D-21, -4.4D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.995206 5 C s 62 0.033886 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.182233D+00 Symmetry=a1 - MO Center= 1.1D-17, -5.3D-18, -2.0D+00, r^2= 2.1D-01 + MO Center= -2.9D-18, -2.5D-18, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026780 1 Na s 1 -0.246127 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.114954D+00 Symmetry=b1 - MO Center= -1.5D-14, -1.4D-17, -2.0D+00, r^2= 2.4D-01 + + Vector 7 Occ=1.000000D+00 E=-1.114955D+00 Symmetry=b1 + MO Center= 1.1D-15, 2.3D-17, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.996052 1 Na px - - Vector 8 Occ=1.000000D+00 E=-1.114924D+00 Symmetry=a1 - MO Center= 1.5D-14, 2.0D-15, -2.0D+00, r^2= 3.3D-01 + + Vector 8 Occ=1.000000D+00 E=-1.114925D+00 Symmetry=a1 + MO Center= -1.2D-15, 2.1D-15, -2.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.984503 1 Na pz 24 0.039514 2 O s 38 0.039514 3 O s 20 0.034471 2 O s 34 0.034471 3 O s 48 0.027921 4 C s - - Vector 9 Occ=1.000000D+00 E=-1.114036D+00 Symmetry=b2 - MO Center= 8.5D-18, -1.5D-15, -2.0D+00, r^2= 2.4D-01 + + Vector 9 Occ=1.000000D+00 E=-1.114037D+00 Symmetry=b2 + MO Center= 1.4D-28, -2.1D-15, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.995072 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.020338D+00 Symmetry=a1 - MO Center= 6.8D-17, 1.8D-14, 1.5D-01, r^2= 1.2D+00 + + Vector 10 Occ=1.000000D+00 E=-1.020342D+00 Symmetry=a1 + MO Center= -5.0D-17, 4.6D-15, 1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.278751 2 O s 34 0.278751 3 O s - 24 0.272790 2 O s 38 0.272790 3 O s - 48 0.259066 4 C s 5 -0.148561 1 Na pz - 47 -0.134471 4 C s 19 -0.129258 2 O s - 33 -0.129258 3 O s 22 0.099455 2 O py - - Vector 11 Occ=1.000000D+00 E=-9.283015D-01 Symmetry=b2 - MO Center= 8.0D-16, -1.8D-14, 1.5D-01, r^2= 1.4D+00 + 20 0.278750 2 O s 34 0.278750 3 O s + 24 0.272788 2 O s 38 0.272788 3 O s + 48 0.259068 4 C s 5 -0.148560 1 Na pz + 47 -0.134472 4 C s 19 -0.129258 2 O s + 33 -0.129258 3 O s 22 0.099456 2 O py + + Vector 11 Occ=1.000000D+00 E=-9.283036D-01 Symmetry=b2 + MO Center= 1.5D-17, -4.8D-15, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.335696 2 O s 38 -0.335696 3 O s - 20 0.329930 2 O s 34 -0.329930 3 O s - 50 -0.258606 4 C py 19 -0.151439 2 O s + 24 0.335693 2 O s 38 -0.335693 3 O s + 20 0.329929 2 O s 34 -0.329929 3 O s + 50 -0.258611 4 C py 19 -0.151439 2 O s 33 0.151439 3 O s 22 0.076574 2 O py - 36 0.076574 3 O py 23 0.051681 2 O pz - - Vector 12 Occ=1.000000D+00 E=-6.831092D-01 Symmetry=a1 - MO Center= 3.1D-18, 1.5D-16, 1.7D+00, r^2= 1.4D+00 + 36 0.076574 3 O py 23 0.051682 2 O pz + + Vector 12 Occ=1.000000D+00 E=-6.831080D-01 Symmetry=a1 + MO Center= -5.4D-17, -1.0D-15, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.356249 5 C s 66 0.309661 5 C s - 51 0.229090 4 C pz 61 -0.182349 5 C s - 48 0.141230 4 C s 75 0.126212 6 H s - 77 0.126212 7 H s 24 -0.119339 2 O s - 38 -0.119339 3 O s 52 0.105898 4 C s - - Vector 13 Occ=1.000000D+00 E=-5.033835D-01 Symmetry=a1 - MO Center= -4.5D-17, 7.3D-15, 1.2D+00, r^2= 2.8D+00 + 62 0.356248 5 C s 66 0.309661 5 C s + 51 0.229091 4 C pz 61 -0.182349 5 C s + 48 0.141228 4 C s 75 0.126212 6 H s + 77 0.126212 7 H s 24 -0.119337 2 O s + 38 -0.119337 3 O s 52 0.105897 4 C s + + Vector 13 Occ=1.000000D+00 E=-5.033820D-01 Symmetry=a1 + MO Center= 3.7D-19, -1.6D-17, 1.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 -0.293040 5 C pz 48 0.270316 4 C s - 52 0.228168 4 C s 24 -0.224206 2 O s - 38 -0.224206 3 O s 20 -0.143878 2 O s - 34 -0.143878 3 O s 22 0.142830 2 O py + 65 -0.293040 5 C pz 48 0.270314 4 C s + 52 0.228164 4 C s 24 -0.224205 2 O s + 38 -0.224205 3 O s 20 -0.143877 2 O s + 34 -0.143877 3 O s 22 0.142830 2 O py 36 -0.142830 3 O py 75 -0.143501 6 H s - - Vector 14 Occ=1.000000D+00 E=-4.378535D-01 Symmetry=b2 - MO Center= 4.5D-16, 3.9D-14, 1.3D+00, r^2= 2.8D+00 + + Vector 14 Occ=1.000000D+00 E=-4.378529D-01 Symmetry=b2 + MO Center= 6.9D-16, 2.2D-14, 1.3D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.350633 5 C py 50 0.229895 4 C py - 75 -0.181211 6 H s 77 0.181211 7 H s - 23 -0.175278 2 O pz 37 0.175278 3 O pz - 24 0.174352 2 O s 38 -0.174352 3 O s - 68 0.148804 5 C py 22 -0.133323 2 O py - - Vector 15 Occ=1.000000D+00 E=-4.309755D-01 Symmetry=a1 - MO Center= 4.9D-16, -4.9D-14, 5.8D-01, r^2= 2.4D+00 + 64 0.350629 5 C py 50 0.229898 4 C py + 75 -0.181209 6 H s 77 0.181209 7 H s + 23 -0.175282 2 O pz 37 0.175282 3 O pz + 24 0.174355 2 O s 38 -0.174355 3 O s + 68 0.148803 5 C py 22 -0.133326 2 O py + + Vector 15 Occ=1.000000D+00 E=-4.309761D-01 Symmetry=a1 + MO Center= 4.5D-16, -1.1D-14, 5.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 0.348867 4 C pz 22 -0.298737 2 O py - 36 0.298737 3 O py 65 -0.235831 5 C pz - 24 0.200260 2 O s 38 0.200260 3 O s - 26 -0.174988 2 O py 40 0.174988 3 O py - 69 -0.127552 5 C pz 20 0.108810 2 O s - - Vector 16 Occ=1.000000D+00 E=-3.914597D-01 Symmetry=b1 - MO Center= 3.4D-17, 5.3D-15, 3.1D-01, r^2= 1.6D+00 + 51 0.348865 4 C pz 22 -0.298739 2 O py + 36 0.298739 3 O py 65 -0.235827 5 C pz + 24 0.200262 2 O s 38 0.200262 3 O s + 26 -0.174989 2 O py 40 0.174989 3 O py + 69 -0.127552 5 C pz 20 0.108812 2 O s + + Vector 16 Occ=1.000000D+00 E=-3.914621D-01 Symmetry=b1 + MO Center= -5.1D-16, 5.8D-15, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.382823 4 C px 21 0.310125 2 O px - 35 0.310125 3 O px 53 0.207213 4 C px + 49 0.382823 4 C px 21 0.310126 2 O px + 35 0.310126 3 O px 53 0.207211 4 C px 25 0.194422 2 O px 39 0.194422 3 O px - 63 0.090018 5 C px 67 0.050289 5 C px - + 63 0.090017 5 C px 67 0.050288 5 C px + Vector 17 Occ=1.000000D+00 E=-3.839115D-01 Symmetry=b2 - MO Center= -3.4D-16, 6.0D-15, 9.3D-01, r^2= 3.2D+00 + MO Center= 9.2D-30, -6.4D-15, 9.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.286975 4 C py 64 -0.278658 5 C py - 22 -0.247359 2 O py 36 -0.247359 3 O py - 23 -0.182946 2 O pz 37 0.182946 3 O pz - 75 0.170968 6 H s 76 0.171446 6 H s - 77 -0.170968 7 H s 78 -0.171446 7 H s - - Vector 18 Occ=1.000000D+00 E=-2.597469D-01 Symmetry=a1 - MO Center= 1.5D-17, 1.5D-14, 2.1D-01, r^2= 2.3D+00 + 50 0.286972 4 C py 64 -0.278662 5 C py + 22 -0.247357 2 O py 36 -0.247357 3 O py + 23 -0.182944 2 O pz 37 0.182944 3 O pz + 75 0.170970 6 H s 76 0.171448 6 H s + 77 -0.170970 7 H s 78 -0.171448 7 H s + + Vector 18 Occ=1.000000D+00 E=-2.597463D-01 Symmetry=a1 + MO Center= -1.3D-16, 1.7D-14, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.403261 2 O pz 37 0.403261 3 O pz - 27 0.281455 2 O pz 41 0.281455 3 O pz - 65 0.234969 5 C pz 66 -0.221003 5 C s - 6 -0.187577 1 Na s 51 -0.145632 4 C pz - 9 -0.102876 1 Na pz 69 0.100975 5 C pz - - Vector 19 Occ=1.000000D+00 E=-2.466618D-01 Symmetry=a2 - MO Center= -7.7D-16, -6.3D-15, 8.0D-03, r^2= 1.9D+00 + 23 0.403259 2 O pz 37 0.403259 3 O pz + 27 0.281453 2 O pz 41 0.281453 3 O pz + 65 0.234973 5 C pz 66 -0.221005 5 C s + 6 -0.187576 1 Na s 51 -0.145635 4 C pz + 9 -0.102877 1 Na pz 69 0.100978 5 C pz + + Vector 19 Occ=1.000000D+00 E=-2.466619D-01 Symmetry=a2 + MO Center= -9.4D-16, -6.0D-15, 8.0D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.451730 2 O px 35 -0.451730 3 O px 25 0.361806 2 O px 39 -0.361806 3 O px 56 -0.042317 4 C d -2 - - Vector 20 Occ=1.000000D+00 E=-2.392462D-01 Symmetry=b2 - MO Center= -5.2D-16, -2.0D-14, 9.3D-02, r^2= 2.1D+00 + + Vector 20 Occ=1.000000D+00 E=-2.392451D-01 Symmetry=b2 + MO Center= 2.5D-16, -2.0D-14, 9.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.335290 2 O pz 37 0.335290 3 O pz - 22 0.320715 2 O py 36 0.320715 3 O py - 26 0.259457 2 O py 40 0.259457 3 O py - 27 -0.228261 2 O pz 41 0.228261 3 O pz - 54 0.148722 4 C py 8 -0.072890 1 Na py - - Vector 21 Occ=0.000000D+00 E=-8.989889D-02 Symmetry=b1 - MO Center= -6.8D-16, 1.7D-16, 1.5D+00, r^2= 2.1D+00 + 22 0.320716 2 O py 36 0.320716 3 O py + 26 0.259458 2 O py 40 0.259458 3 O py + 27 -0.228260 2 O pz 41 0.228260 3 O pz + 54 0.148723 4 C py 8 -0.072889 1 Na py + + Vector 21 Occ=0.000000D+00 E=-8.989723D-02 Symmetry=b1 + MO Center= -5.4D-18, -8.9D-16, 1.5D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.490728 5 C px 63 0.452035 5 C px - 21 -0.215527 2 O px 35 -0.215527 3 O px - 25 -0.184713 2 O px 39 -0.184713 3 O px - 49 0.160654 4 C px 53 0.097902 4 C px - 7 -0.079947 1 Na px 59 -0.034845 4 C d 1 - - Vector 22 Occ=0.000000D+00 E=-3.782710D-03 Symmetry=a1 - MO Center= -5.5D-15, -1.5D-14, -2.3D+00, r^2= 9.0D+00 + 67 0.490732 5 C px 63 0.452037 5 C px + 21 -0.215524 2 O px 35 -0.215524 3 O px + 25 -0.184711 2 O px 39 -0.184711 3 O px + 49 0.160651 4 C px 53 0.097900 4 C px + 7 -0.079946 1 Na px 59 -0.034845 4 C d 1 + + Vector 22 Occ=0.000000D+00 E=-3.782727D-03 Symmetry=a1 + MO Center= 2.9D-15, -6.2D-15, -2.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.141834 1 Na s 2 -0.199305 1 Na s - 66 -0.178317 5 C s 24 -0.129389 2 O s - 38 -0.129389 3 O s 9 -0.112516 1 Na pz - 6 -0.094529 1 Na s 23 0.069977 2 O pz - 37 0.069977 3 O pz 20 -0.058292 2 O s - + 10 1.141830 1 Na s 2 -0.199305 1 Na s + 66 -0.178316 5 C s 24 -0.129386 2 O s + 38 -0.129386 3 O s 9 -0.112515 1 Na pz + 6 -0.094524 1 Na s 23 0.069978 2 O pz + 37 0.069978 3 O pz 20 -0.058291 2 O s + Vector 23 Occ=0.000000D+00 E= 2.891435D-02 Symmetry=b1 - MO Center= 2.7D-15, 7.2D-16, -2.0D+00, r^2= 1.4D+01 + MO Center= -2.5D-15, 4.4D-16, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.031755 1 Na px 49 -0.128297 4 C px - 53 -0.125058 4 C px 67 0.057867 5 C px - 3 -0.057512 1 Na px 7 -0.039284 1 Na px - 63 0.025708 5 C px - - Vector 24 Occ=0.000000D+00 E= 2.923009D-02 Symmetry=b2 - MO Center= -3.3D-16, 2.0D-14, -2.1D+00, r^2= 1.5D+01 + 11 1.031755 1 Na px 49 -0.128293 4 C px + 53 -0.125054 4 C px 67 0.057863 5 C px + 3 -0.057513 1 Na px 7 -0.039283 1 Na px + 63 0.025705 5 C px + + Vector 24 Occ=0.000000D+00 E= 2.923007D-02 Symmetry=b2 + MO Center= -8.2D-17, 1.6D-14, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.086630 1 Na py 24 0.112962 2 O s - 38 -0.112962 3 O s 8 -0.090312 1 Na py - 50 0.053109 4 C py 26 -0.050551 2 O py - 40 -0.050551 3 O py 4 -0.049027 1 Na py - 20 0.047975 2 O s 22 -0.047805 2 O py - - Vector 25 Occ=0.000000D+00 E= 3.594792D-02 Symmetry=a1 - MO Center= 7.4D-15, -1.7D-14, -1.7D+00, r^2= 1.6D+01 + 12 1.086629 1 Na py 24 0.112960 2 O s + 38 -0.112960 3 O s 8 -0.090310 1 Na py + 50 0.053108 4 C py 26 -0.050552 2 O py + 40 -0.050552 3 O py 4 -0.049028 1 Na py + 20 0.047975 2 O s 22 -0.047806 2 O py + + Vector 25 Occ=0.000000D+00 E= 3.594820D-02 Symmetry=a1 + MO Center= 5.1D-16, -1.3D-14, -1.7D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.229297 1 Na pz 10 0.468396 1 Na s - 6 -0.359245 1 Na s 66 -0.244412 5 C s - 9 -0.232235 1 Na pz 24 -0.181039 2 O s - 38 -0.181039 3 O s 55 -0.111063 4 C pz - 52 -0.094325 4 C s 69 -0.084634 5 C pz - - Vector 26 Occ=0.000000D+00 E= 1.060325D-01 Symmetry=b1 - MO Center= 2.9D-15, -2.5D-16, 7.6D-01, r^2= 2.7D+00 + 13 1.229297 1 Na pz 10 0.468398 1 Na s + 6 -0.359243 1 Na s 66 -0.244413 5 C s + 9 -0.232233 1 Na pz 24 -0.181038 2 O s + 38 -0.181038 3 O s 55 -0.111058 4 C pz + 52 -0.094331 4 C s 69 -0.084634 5 C pz + + Vector 26 Occ=0.000000D+00 E= 1.060368D-01 Symmetry=b1 + MO Center= -5.2D-16, 6.4D-16, 7.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.624608 4 C px 49 0.559987 4 C px - 67 -0.485380 5 C px 25 -0.329381 2 O px - 39 -0.329381 3 O px 21 -0.276636 2 O px - 35 -0.276636 3 O px 63 -0.268281 5 C px - 11 0.214538 1 Na px 7 -0.139125 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.326068D-01 Symmetry=a1 - MO Center= -7.5D-15, 1.2D-14, -3.0D+00, r^2= 9.5D+00 + 53 0.624616 4 C px 49 0.559989 4 C px + 67 -0.485380 5 C px 25 -0.329385 2 O px + 39 -0.329385 3 O px 21 -0.276636 2 O px + 35 -0.276636 3 O px 63 -0.268278 5 C px + 11 0.214539 1 Na px 7 -0.139138 1 Na px + + Vector 27 Occ=0.000000D+00 E= 1.326065D-01 Symmetry=a1 + MO Center= -8.5D-16, 2.8D-15, -3.0D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.981500 1 Na s 10 -1.710039 1 Na s - 9 -0.428534 1 Na pz 13 0.366899 1 Na pz - 66 0.111254 5 C s 5 0.076484 1 Na pz + 6 1.981505 1 Na s 10 -1.710044 1 Na s + 9 -0.428524 1 Na pz 13 0.366894 1 Na pz + 66 0.111251 5 C s 5 0.076482 1 Na pz 23 0.074236 2 O pz 27 0.073893 2 O pz 37 0.074236 3 O pz 41 0.073893 3 O pz - - Vector 28 Occ=0.000000D+00 E= 1.616996D-01 Symmetry=a1 - MO Center= -6.1D-16, -7.5D-14, 2.4D+00, r^2= 4.6D+00 + + Vector 28 Occ=0.000000D+00 E= 1.616997D-01 Symmetry=a1 + MO Center= 2.5D-16, -2.9D-16, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.739080 5 C s 76 -1.433961 6 H s - 78 -1.433961 7 H s 69 0.814234 5 C pz - 10 0.315371 1 Na s 65 0.260380 5 C pz + 66 1.739075 5 C s 76 -1.433959 6 H s + 78 -1.433959 7 H s 69 0.814237 5 C pz + 10 0.315373 1 Na s 65 0.260381 5 C pz 13 0.212076 1 Na pz 62 0.174679 5 C s - 6 -0.147785 1 Na s 9 0.146063 1 Na pz - - Vector 29 Occ=0.000000D+00 E= 1.706742D-01 Symmetry=b2 - MO Center= -2.5D-17, 5.5D-14, 5.7D-01, r^2= 1.0D+01 + 6 -0.147791 1 Na s 9 0.146059 1 Na pz + + Vector 29 Occ=0.000000D+00 E= 1.706745D-01 Symmetry=b2 + MO Center= 1.7D-17, 4.5D-15, 5.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.189903 6 H s 78 -1.189903 7 H s - 68 1.091642 5 C py 8 0.940514 1 Na py - 12 -0.539263 1 Na py 64 0.310891 5 C py - 4 -0.147723 1 Na py 54 -0.140236 4 C py - 50 0.107199 4 C py 24 0.079698 2 O s - + 76 1.189885 6 H s 78 -1.189885 7 H s + 68 1.091628 5 C py 8 0.940533 1 Na py + 12 -0.539275 1 Na py 64 0.310887 5 C py + 4 -0.147727 1 Na py 54 -0.140244 4 C py + 50 0.107193 4 C py 24 0.079691 2 O s + Vector 30 Occ=0.000000D+00 E= 1.778651D-01 Symmetry=b1 - MO Center= -2.2D-15, 6.5D-16, -2.0D+00, r^2= 7.8D+00 + MO Center= 2.6D-17, -3.6D-17, -2.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.381408 1 Na px 11 -0.861992 1 Na px - 3 -0.222588 1 Na px 25 -0.095197 2 O px - 39 -0.095197 3 O px 21 -0.091142 2 O px - 35 -0.091142 3 O px 53 0.055702 4 C px - 63 0.041316 5 C px 49 0.026738 4 C px - - Vector 31 Occ=0.000000D+00 E= 2.016072D-01 Symmetry=b2 - MO Center= -5.5D-16, 2.3D-14, -1.4D-01, r^2= 1.1D+01 + 7 1.381406 1 Na px 11 -0.861991 1 Na px + 3 -0.222588 1 Na px 25 -0.095199 2 O px + 39 -0.095199 3 O px 21 -0.091144 2 O px + 35 -0.091144 3 O px 53 0.055712 4 C px + 63 0.041313 5 C px 49 0.026745 4 C px + + Vector 31 Occ=0.000000D+00 E= 2.016069D-01 Symmetry=b2 + MO Center= -2.7D-16, 3.7D-16, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 -1.127050 6 H s 78 1.127050 7 H s - 8 1.094834 1 Na py 68 -1.006536 5 C py - 12 -0.657620 1 Na py 64 -0.298449 5 C py - 54 0.179882 4 C py 4 -0.165101 1 Na py + 76 -1.127073 6 H s 78 1.127073 7 H s + 8 1.094813 1 Na py 68 -1.006560 5 C py + 12 -0.657611 1 Na py 64 -0.298455 5 C py + 54 0.179893 4 C py 4 -0.165098 1 Na py 24 0.156116 2 O s 38 -0.156116 3 O s - - Vector 32 Occ=0.000000D+00 E= 2.367243D-01 Symmetry=a1 - MO Center= 1.5D-15, -9.0D-15, -1.2D+00, r^2= 8.0D+00 + + Vector 32 Occ=0.000000D+00 E= 2.367239D-01 Symmetry=a1 + MO Center= -3.2D-16, -7.2D-15, -1.2D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.527332 1 Na pz 66 -1.144698 5 C s - 52 1.027297 4 C s 6 0.933156 1 Na s - 13 -0.770626 1 Na pz 55 0.726911 4 C pz - 69 0.673450 5 C pz 10 -0.541840 1 Na s - 24 -0.320871 2 O s 38 -0.320871 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.876512D-01 Symmetry=a1 - MO Center= -9.1D-16, -6.6D-16, 1.2D+00, r^2= 4.6D+00 + 9 1.527343 1 Na pz 66 -1.144652 5 C s + 52 1.027209 4 C s 6 0.933140 1 Na s + 13 -0.770628 1 Na pz 55 0.726885 4 C pz + 69 0.673403 5 C pz 10 -0.541825 1 Na s + 24 -0.320852 2 O s 38 -0.320852 3 O s + + Vector 33 Occ=0.000000D+00 E= 2.876541D-01 Symmetry=a1 + MO Center= -8.1D-17, 1.5D-16, 1.2D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.116805 4 C s 69 1.991162 5 C pz - 66 -1.709779 5 C s 55 1.191021 4 C pz - 9 -0.526061 1 Na pz 27 -0.354295 2 O pz - 41 -0.354295 3 O pz 24 -0.307594 2 O s - 38 -0.307594 3 O s 76 -0.296295 6 H s - - Vector 34 Occ=0.000000D+00 E= 3.724682D-01 Symmetry=a1 - MO Center= 8.4D-16, -1.7D-13, -3.2D-02, r^2= 3.8D+00 + 52 3.116857 4 C s 69 1.991234 5 C pz + 66 -1.709875 5 C s 55 1.191112 4 C pz + 9 -0.526004 1 Na pz 27 -0.354297 2 O pz + 41 -0.354297 3 O pz 24 -0.307591 2 O s + 38 -0.307591 3 O s 76 -0.296292 6 H s + + Vector 34 Occ=0.000000D+00 E= 3.724742D-01 Symmetry=a1 + MO Center= 3.3D-16, -6.1D-14, -3.2D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.979685 4 C pz 52 -1.337487 4 C s - 66 -1.088837 5 C s 69 1.048206 5 C pz - 24 1.025348 2 O s 38 1.025348 3 O s - 26 0.758739 2 O py 40 -0.758739 3 O py - 51 0.418495 4 C pz 10 0.296812 1 Na s - - Vector 35 Occ=0.000000D+00 E= 3.839882D-01 Symmetry=b2 - MO Center= 8.0D-17, 1.8D-13, 6.1D-01, r^2= 4.8D+00 + 55 1.979657 4 C pz 52 -1.337683 4 C s + 66 -1.088768 5 C s 69 1.048108 5 C pz + 24 1.025401 2 O s 38 1.025401 3 O s + 26 0.758753 2 O py 40 -0.758753 3 O py + 51 0.418458 4 C pz 10 0.296816 1 Na s + + Vector 35 Occ=0.000000D+00 E= 3.839907D-01 Symmetry=b2 + MO Center= 2.3D-17, 7.2D-14, 6.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.596704 4 C py 24 1.560602 2 O s - 38 -1.560602 3 O s 68 -1.018056 5 C py - 76 -0.795439 6 H s 78 0.795439 7 H s - 26 0.496548 2 O py 40 0.496548 3 O py - 27 0.465835 2 O pz 41 -0.465835 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.136096D-01 Symmetry=a2 - MO Center= 8.3D-16, 1.5D-15, -2.0D+00, r^2= 2.8D+00 + 54 2.596745 4 C py 24 1.560635 2 O s + 38 -1.560635 3 O s 68 -1.018054 5 C py + 76 -0.795427 6 H s 78 0.795427 7 H s + 26 0.496544 2 O py 40 0.496544 3 O py + 27 0.465838 2 O pz 41 -0.465838 3 O pz + + Vector 36 Occ=0.000000D+00 E= 4.136093D-01 Symmetry=a2 + MO Center= 2.8D-16, 6.7D-16, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.997326 1 Na d -2 21 0.094060 2 O px - 35 -0.094060 3 O px - - Vector 37 Occ=0.000000D+00 E= 4.177684D-01 Symmetry=b1 - MO Center= -5.3D-16, 2.1D-15, -1.8D+00, r^2= 3.1D+00 + 14 0.997326 1 Na d -2 21 0.094058 2 O px + 35 -0.094058 3 O px + + Vector 37 Occ=0.000000D+00 E= 4.177677D-01 Symmetry=b1 + MO Center= -3.4D-15, 3.2D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.961592 1 Na d 1 53 -0.255221 4 C px - 49 0.222626 4 C px 21 0.139032 2 O px - 35 0.139032 3 O px 25 0.101468 2 O px - 39 0.101468 3 O px 67 0.057867 5 C px - 31 -0.028926 2 O d 1 45 -0.028926 3 O d 1 - - Vector 38 Occ=0.000000D+00 E= 4.204306D-01 Symmetry=a1 - MO Center= 8.2D-16, -6.5D-15, -1.6D+00, r^2= 4.2D+00 + 17 0.961590 1 Na d 1 53 -0.255229 4 C px + 49 0.222624 4 C px 21 0.139033 2 O px + 35 0.139033 3 O px 25 0.101467 2 O px + 39 0.101467 3 O px 67 0.057870 5 C px + 31 -0.028927 2 O d 1 45 -0.028927 3 O d 1 + + Vector 38 Occ=0.000000D+00 E= 4.204311D-01 Symmetry=a1 + MO Center= 4.0D-15, -7.5D-15, -1.6D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.921024 1 Na d 2 55 0.764427 4 C pz - 69 0.703047 5 C pz 66 -0.568211 5 C s - 24 0.336601 2 O s 38 0.336601 3 O s - 51 0.261318 4 C pz 26 0.252684 2 O py - 40 -0.252684 3 O py 16 0.240612 1 Na d 0 - - Vector 39 Occ=0.000000D+00 E= 5.378828D-01 Symmetry=b2 - MO Center= 1.5D-17, -1.7D-14, -1.5D+00, r^2= 4.3D+00 + 18 0.921015 1 Na d 2 55 0.764537 4 C pz + 69 0.703085 5 C pz 66 -0.568256 5 C s + 24 0.336679 2 O s 38 0.336679 3 O s + 51 0.261336 4 C pz 26 0.252738 2 O py + 40 -0.252738 3 O py 16 0.240592 1 Na d 0 + + Vector 39 Occ=0.000000D+00 E= 5.378805D-01 Symmetry=b2 + MO Center= -1.6D-16, -1.9D-14, -1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.157539 1 Na d -1 54 -1.034712 4 C py - 8 0.410347 1 Na py 27 -0.408914 2 O pz - 41 0.408914 3 O pz 24 -0.274337 2 O s - 38 0.274337 3 O s 23 -0.246982 2 O pz - 37 0.246982 3 O pz 76 0.240367 6 H s - - Vector 40 Occ=0.000000D+00 E= 5.620614D-01 Symmetry=a1 - MO Center= -3.1D-16, 2.6D-14, -1.2D+00, r^2= 4.2D+00 + 15 1.157526 1 Na d -1 54 -1.034819 4 C py + 8 0.410328 1 Na py 27 -0.408918 2 O pz + 41 0.408918 3 O pz 24 -0.274406 2 O s + 38 0.274406 3 O s 23 -0.246980 2 O pz + 37 0.246980 3 O pz 76 0.240375 6 H s + + Vector 40 Occ=0.000000D+00 E= 5.620599D-01 Symmetry=a1 + MO Center= -1.9D-16, 3.1D-14, -1.2D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.106256 1 Na d 0 9 0.957795 1 Na pz - 6 0.725026 1 Na s 69 0.699649 5 C pz - 55 0.529030 4 C pz 48 -0.410092 4 C s - 18 -0.361958 1 Na d 2 27 0.300271 2 O pz - 41 0.300271 3 O pz 66 -0.284250 5 C s - - Vector 41 Occ=0.000000D+00 E= 5.910182D-01 Symmetry=b1 - MO Center= 1.3D-16, -2.9D-16, 1.5D+00, r^2= 2.8D+00 + 16 1.106256 1 Na d 0 9 0.957774 1 Na pz + 6 0.724994 1 Na s 69 0.699605 5 C pz + 55 0.529023 4 C pz 48 -0.410072 4 C s + 18 -0.361948 1 Na d 2 27 0.300277 2 O pz + 41 0.300277 3 O pz 66 -0.284232 5 C s + + Vector 41 Occ=0.000000D+00 E= 5.910184D-01 Symmetry=b1 + MO Center= -3.5D-17, -3.7D-17, 1.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 0.887727 5 C px 67 -0.699225 5 C px - 53 -0.684127 4 C px 49 0.572720 4 C px - 17 -0.197572 1 Na d 1 11 0.144430 1 Na px - 21 0.063161 2 O px 25 0.063257 2 O px - 35 0.063161 3 O px 39 0.063257 3 O px - - Vector 42 Occ=0.000000D+00 E= 5.978283D-01 Symmetry=a1 - MO Center= -3.1D-15, 6.5D-15, 1.8D+00, r^2= 2.4D+00 + 63 0.887721 5 C px 67 -0.699214 5 C px + 53 -0.684141 4 C px 49 0.572725 4 C px + 17 -0.197575 1 Na d 1 11 0.144430 1 Na px + 21 0.063161 2 O px 25 0.063260 2 O px + 35 0.063161 3 O px 39 0.063260 3 O px + + Vector 42 Occ=0.000000D+00 E= 5.978311D-01 Symmetry=a1 + MO Center= -1.1D-16, 5.8D-15, 1.8D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.474894 5 C pz 52 0.977279 4 C s - 65 -0.852329 5 C pz 55 0.630020 4 C pz - 51 -0.588736 4 C pz 75 -0.297368 6 H s - 77 -0.297368 7 H s 66 -0.192001 5 C s - 76 -0.169125 6 H s 78 -0.169125 7 H s - - Vector 43 Occ=0.000000D+00 E= 6.424934D-01 Symmetry=b2 - MO Center= -1.4D-16, 1.4D-14, 6.2D-01, r^2= 1.7D+00 + 69 1.474900 5 C pz 52 0.977358 4 C s + 65 -0.852326 5 C pz 55 0.630010 4 C pz + 51 -0.588741 4 C pz 75 -0.297378 6 H s + 77 -0.297378 7 H s 66 -0.191988 5 C s + 76 -0.169124 6 H s 78 -0.169124 7 H s + + Vector 43 Occ=0.000000D+00 E= 6.425021D-01 Symmetry=b2 + MO Center= -1.5D-16, 1.5D-14, 6.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.229428 4 C py 50 -1.047322 4 C py - 24 0.448242 2 O s 38 -0.448242 3 O s - 22 -0.252894 2 O py 36 -0.252894 3 O py - 68 0.219282 5 C py 76 0.202321 6 H s - 78 -0.202321 7 H s 57 -0.132551 4 C d -1 - - Vector 44 Occ=0.000000D+00 E= 6.779709D-01 Symmetry=b1 - MO Center= 6.3D-16, -7.6D-16, 1.2D+00, r^2= 3.4D+00 + 54 1.229351 4 C py 50 -1.047329 4 C py + 24 0.448207 2 O s 38 -0.448207 3 O s + 22 -0.252895 2 O py 36 -0.252895 3 O py + 68 0.219301 5 C py 76 0.202345 6 H s + 78 -0.202345 7 H s 57 -0.132557 4 C d -1 + + Vector 44 Occ=0.000000D+00 E= 6.779702D-01 Symmetry=b1 + MO Center= -1.9D-16, -5.8D-16, 1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.528761 4 C px 67 -1.114976 5 C px - 49 -0.792746 4 C px 63 0.646211 5 C px - 17 0.332252 1 Na d 1 25 -0.199094 2 O px - 39 -0.199094 3 O px 7 -0.172501 1 Na px - 59 -0.045136 4 C d 1 28 -0.043200 2 O d -2 - - Vector 45 Occ=0.000000D+00 E= 7.006729D-01 Symmetry=a1 - MO Center= 8.8D-17, -1.5D-14, 1.3D+00, r^2= 3.3D+00 + 53 1.528756 4 C px 67 -1.114982 5 C px + 49 -0.792739 4 C px 63 0.646219 5 C px + 17 0.332249 1 Na d 1 25 -0.199096 2 O px + 39 -0.199096 3 O px 7 -0.172497 1 Na px + 59 -0.045135 4 C d 1 28 -0.043201 2 O d -2 + + Vector 45 Occ=0.000000D+00 E= 7.006743D-01 Symmetry=a1 + MO Center= 9.5D-17, -2.5D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.524098 4 C s 48 -1.018098 4 C s - 66 0.855066 5 C s 62 -0.842854 5 C s - 75 -0.436768 6 H s 77 -0.436768 7 H s - 65 0.284827 5 C pz 16 -0.283272 1 Na d 0 - 10 -0.275067 1 Na s 13 -0.249325 1 Na pz - - Vector 46 Occ=0.000000D+00 E= 8.408893D-01 Symmetry=b2 - MO Center= 2.2D-16, 3.2D-14, 2.0D+00, r^2= 3.0D+00 + 52 1.524061 4 C s 48 -1.018102 4 C s + 66 0.855061 5 C s 62 -0.842851 5 C s + 75 -0.436765 6 H s 77 -0.436765 7 H s + 65 0.284838 5 C pz 16 -0.283262 1 Na d 0 + 10 -0.275062 1 Na s 13 -0.249323 1 Na pz + + Vector 46 Occ=0.000000D+00 E= 8.408895D-01 Symmetry=b2 + MO Center= 5.4D-18, 5.5D-15, 2.0D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 3.570857 5 C py 54 -2.510293 4 C py - 76 1.962168 6 H s 78 -1.962168 7 H s - 64 -1.159858 5 C py 24 -1.110906 2 O s - 38 1.110906 3 O s 27 -0.401890 2 O pz - 41 0.401890 3 O pz 26 -0.334668 2 O py - - Vector 47 Occ=0.000000D+00 E= 8.974545D-01 Symmetry=a1 - MO Center= -9.4D-16, 9.7D-14, 5.0D-01, r^2= 4.3D+00 + 68 3.570855 5 C py 54 -2.510300 4 C py + 76 1.962158 6 H s 78 -1.962158 7 H s + 64 -1.159857 5 C py 24 -1.110920 2 O s + 38 1.110920 3 O s 27 -0.401888 2 O pz + 41 0.401888 3 O pz 26 -0.334664 2 O py + + Vector 47 Occ=0.000000D+00 E= 8.974509D-01 Symmetry=a1 + MO Center= 1.1D-16, 8.6D-14, 5.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.570742 4 C s 55 -2.309058 4 C pz - 9 -1.227895 1 Na pz 48 -1.159886 4 C s - 24 -1.139962 2 O s 38 -1.139962 3 O s - 6 -1.003676 1 Na s 16 -0.803069 1 Na d 0 - 66 0.724566 5 C s 26 -0.571283 2 O py - - Vector 48 Occ=0.000000D+00 E= 9.406828D-01 Symmetry=b2 - MO Center= -4.5D-16, -8.5D-13, 7.2D-01, r^2= 5.0D+00 + 52 3.570694 4 C s 55 -2.309117 4 C pz + 9 -1.227868 1 Na pz 48 -1.159864 4 C s + 24 -1.139995 2 O s 38 -1.139995 3 O s + 6 -1.003646 1 Na s 16 -0.803062 1 Na d 0 + 66 0.724549 5 C s 26 -0.571288 2 O py + + Vector 48 Occ=0.000000D+00 E= 9.406800D-01 Symmetry=b2 + MO Center= 8.1D-17, -7.2D-14, 7.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.785880 4 C py 26 0.918580 2 O py - 40 0.918580 3 O py 24 0.814830 2 O s - 38 -0.814830 3 O s 68 -0.702228 5 C py + 54 1.785866 4 C py 26 0.918585 2 O py + 40 0.918585 3 O py 24 0.814850 2 O s + 38 -0.814850 3 O s 68 -0.702201 5 C py 75 -0.538708 6 H s 77 0.538708 7 H s - 27 0.501890 2 O pz 41 -0.501890 3 O pz - - Vector 49 Occ=0.000000D+00 E= 9.461937D-01 Symmetry=a1 - MO Center= 7.5D-16, 6.8D-13, 1.3D+00, r^2= 4.9D+00 + 27 0.501895 2 O pz 41 -0.501895 3 O pz + + Vector 49 Occ=0.000000D+00 E= 9.461944D-01 Symmetry=a1 + MO Center= -1.1D-17, -4.9D-15, 1.3D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 3.214068 4 C pz 69 1.596173 5 C pz - 76 -1.036512 6 H s 78 -1.036512 7 H s - 9 0.952557 1 Na pz 62 -0.908913 5 C s - 6 0.866413 1 Na s 16 0.665023 1 Na d 0 - 51 -0.600779 4 C pz 52 0.529569 4 C s - - Vector 50 Occ=0.000000D+00 E= 9.613009D-01 Symmetry=a1 - MO Center= 2.7D-16, 5.5D-14, 2.7D-01, r^2= 4.5D+00 + 55 3.213960 4 C pz 69 1.596150 5 C pz + 76 -1.036562 6 H s 78 -1.036562 7 H s + 9 0.952483 1 Na pz 62 -0.908988 5 C s + 6 0.866333 1 Na s 16 0.664981 1 Na d 0 + 51 -0.600751 4 C pz 52 0.529540 4 C s + + Vector 50 Occ=0.000000D+00 E= 9.613007D-01 Symmetry=a1 + MO Center= 7.6D-18, 5.9D-15, 2.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.273568 4 C s 66 -1.828224 5 C s - 26 -1.126801 2 O py 40 1.126801 3 O py - 62 0.829894 5 C s 24 -0.590737 2 O s - 38 -0.590737 3 O s 22 0.571956 2 O py - 36 -0.571956 3 O py 76 0.502110 6 H s - - Vector 51 Occ=0.000000D+00 E= 9.913614D-01 Symmetry=a2 - MO Center= 8.6D-16, -1.8D-14, -1.5D-02, r^2= 2.7D+00 + 52 2.273570 4 C s 66 -1.828217 5 C s + 26 -1.126799 2 O py 40 1.126799 3 O py + 62 0.829828 5 C s 24 -0.590722 2 O s + 38 -0.590722 3 O s 22 0.571965 2 O py + 36 -0.571965 3 O py 76 0.502048 6 H s + + Vector 51 Occ=0.000000D+00 E= 9.913617D-01 Symmetry=a2 + MO Center= -7.1D-17, -6.9D-16, -1.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.801507 2 O px 39 -0.801507 3 O px + 25 0.801510 2 O px 39 -0.801510 3 O px 21 -0.680217 2 O px 35 0.680217 3 O px - 14 0.213314 1 Na d -2 70 -0.045571 5 C d -2 - 28 -0.031979 2 O d -2 42 -0.031979 3 O d -2 - + 14 0.213311 1 Na d -2 70 -0.045571 5 C d -2 + 28 -0.031980 2 O d -2 42 -0.031980 3 O d -2 + Vector 52 Occ=0.000000D+00 E= 1.083752D+00 Symmetry=b2 - MO Center= -6.5D-16, 4.3D-14, 9.0D-01, r^2= 3.7D+00 + MO Center= 2.7D-17, -1.0D-14, 9.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.373208 4 C py 68 -1.745141 5 C py - 24 0.911650 2 O s 38 -0.911650 3 O s - 75 -0.611018 6 H s 77 0.611018 7 H s - 26 -0.469182 2 O py 40 -0.469182 3 O py - 22 0.406951 2 O py 36 0.406951 3 O py - - Vector 53 Occ=0.000000D+00 E= 1.107440D+00 Symmetry=a1 - MO Center= 7.9D-15, -5.3D-14, 1.3D+00, r^2= 3.8D+00 + 54 2.373221 4 C py 68 -1.745139 5 C py + 24 0.911660 2 O s 38 -0.911660 3 O s + 75 -0.611021 6 H s 77 0.611021 7 H s + 26 -0.469188 2 O py 40 -0.469188 3 O py + 22 0.406949 2 O py 36 0.406949 3 O py + + Vector 53 Occ=0.000000D+00 E= 1.107443D+00 Symmetry=a1 + MO Center= -9.0D-17, -3.8D-16, 1.3D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 6.560367 5 C s 55 -4.743559 4 C pz - 52 -3.361110 4 C s 69 -1.893078 5 C pz - 62 -1.564058 5 C s 48 1.030695 4 C s - 9 -0.800533 1 Na pz 6 -0.739579 1 Na s - 26 -0.634788 2 O py 40 0.634788 3 O py - - Vector 54 Occ=0.000000D+00 E= 1.117577D+00 Symmetry=b1 - MO Center= -5.0D-15, 1.7D-14, -2.8D-02, r^2= 3.0D+00 + 66 6.560411 5 C s 55 -4.743610 4 C pz + 52 -3.361215 4 C s 69 -1.893097 5 C pz + 62 -1.564048 5 C s 48 1.030709 4 C s + 9 -0.800513 1 Na pz 6 -0.739552 1 Na s + 26 -0.634774 2 O py 40 0.634774 3 O py + + Vector 54 Occ=0.000000D+00 E= 1.117578D+00 Symmetry=b1 + MO Center= 6.3D-17, 1.4D-15, -2.8D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.059450 2 O px 39 1.059450 3 O px - 53 -0.829599 4 C px 21 -0.664919 2 O px + 25 1.059455 2 O px 39 1.059455 3 O px + 53 -0.829619 4 C px 21 -0.664919 2 O px 35 -0.664919 3 O px 17 0.258659 1 Na d 1 - 7 -0.197748 1 Na px 67 0.144305 5 C px - 49 0.112207 4 C px 28 -0.062015 2 O d -2 - - Vector 55 Occ=0.000000D+00 E= 1.182931D+00 Symmetry=a1 - MO Center= -1.9D-17, -2.4D-14, 1.8D-01, r^2= 3.5D+00 + 7 -0.197745 1 Na px 67 0.144310 5 C px + 49 0.112210 4 C px 28 -0.062013 2 O d -2 + + Vector 55 Occ=0.000000D+00 E= 1.182932D+00 Symmetry=a1 + MO Center= 1.0D-17, 1.6D-15, 1.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.766142 4 C s 27 -1.246857 2 O pz - 41 -1.246857 3 O pz 6 -0.904709 1 Na s - 9 -0.869176 1 Na pz 24 -0.693417 2 O s - 38 -0.693417 3 O s 23 0.605593 2 O pz - 37 0.605593 3 O pz 55 -0.608472 4 C pz - - Vector 56 Occ=0.000000D+00 E= 1.328598D+00 Symmetry=b2 - MO Center= -8.3D-17, 2.0D-14, -1.1D-01, r^2= 3.8D+00 + 52 1.766058 4 C s 27 -1.246852 2 O pz + 41 -1.246852 3 O pz 6 -0.904735 1 Na s + 9 -0.869214 1 Na pz 24 -0.693461 2 O s + 38 -0.693461 3 O s 55 -0.608654 4 C pz + 23 0.605590 2 O pz 37 0.605590 3 O pz + + Vector 56 Occ=0.000000D+00 E= 1.328599D+00 Symmetry=b2 + MO Center= -5.3D-17, -3.6D-15, -1.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.415343 2 O pz 41 -1.415343 3 O pz - 54 1.150628 4 C py 8 -0.700052 1 Na py - 15 -0.669028 1 Na d -1 23 -0.650647 2 O pz - 37 0.650647 3 O pz 68 0.609573 5 C py - 24 0.432751 2 O s 38 -0.432751 3 O s - + 27 1.415332 2 O pz 41 -1.415332 3 O pz + 54 1.150584 4 C py 8 -0.700032 1 Na py + 15 -0.669018 1 Na d -1 23 -0.650646 2 O pz + 37 0.650646 3 O pz 68 0.609607 5 C py + 24 0.432746 2 O s 38 -0.432746 3 O s + Vector 57 Occ=0.000000D+00 E= 1.397999D+00 Symmetry=b1 - MO Center= 2.9D-17, 9.5D-14, 9.3D-01, r^2= 1.6D+00 + MO Center= 2.4D-17, 9.7D-14, 9.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.625980 4 C d 1 73 -0.500702 5 C d 1 - 53 0.247885 4 C px 28 0.236510 2 O d -2 - 42 -0.236510 3 O d -2 17 0.123789 1 Na d 1 - 63 0.123350 5 C px 49 -0.100618 4 C px - 25 -0.099304 2 O px 39 -0.099304 3 O px - - Vector 58 Occ=0.000000D+00 E= 1.446608D+00 Symmetry=a2 - MO Center= -1.4D-16, -3.3D-14, 3.6D-01, r^2= 1.5D+00 + 59 0.625979 4 C d 1 73 -0.500699 5 C d 1 + 53 0.247891 4 C px 28 0.236511 2 O d -2 + 42 -0.236511 3 O d -2 17 0.123786 1 Na d 1 + 63 0.123349 5 C px 49 -0.100620 4 C px + 25 -0.099308 2 O px 39 -0.099308 3 O px + + Vector 58 Occ=0.000000D+00 E= 1.446612D+00 Symmetry=a2 + MO Center= 5.1D-17, -3.4D-14, 3.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 0.605277 4 C d -2 28 -0.290776 2 O d -2 - 42 -0.290776 3 O d -2 31 0.261638 2 O d 1 - 45 -0.261638 3 O d 1 70 0.217884 5 C d -2 - 25 0.137403 2 O px 39 -0.137403 3 O px - 14 0.084807 1 Na d -2 21 0.054863 2 O px - - Vector 59 Occ=0.000000D+00 E= 1.711219D+00 Symmetry=a2 - MO Center= 3.4D-16, 4.4D-15, 1.9D+00, r^2= 9.2D-01 + 56 0.605274 4 C d -2 28 -0.290772 2 O d -2 + 42 -0.290772 3 O d -2 31 0.261642 2 O d 1 + 45 -0.261642 3 O d 1 70 0.217888 5 C d -2 + 25 0.137397 2 O px 39 -0.137397 3 O px + 14 0.084805 1 Na d -2 21 0.054871 2 O px + + Vector 59 Occ=0.000000D+00 E= 1.711221D+00 Symmetry=a2 + MO Center= 5.9D-17, 4.6D-15, 1.9D+00, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.969153 5 C d -2 28 0.129161 2 O d -2 - 42 0.129161 3 O d -2 31 -0.082718 2 O d 1 - 45 0.082718 3 O d 1 56 -0.071974 4 C d -2 - 21 -0.052229 2 O px 35 0.052229 3 O px - 25 0.046192 2 O px 39 -0.046192 3 O px - - Vector 60 Occ=0.000000D+00 E= 1.736533D+00 Symmetry=a1 - MO Center= 1.2D-16, -4.0D-14, -2.2D-01, r^2= 2.8D+00 + 70 0.969152 5 C d -2 28 0.129161 2 O d -2 + 42 0.129161 3 O d -2 31 -0.082721 2 O d 1 + 45 0.082721 3 O d 1 56 -0.071975 4 C d -2 + 21 -0.052231 2 O px 35 0.052231 3 O px + 25 0.046194 2 O px 39 -0.046194 3 O px + + Vector 60 Occ=0.000000D+00 E= 1.736535D+00 Symmetry=a1 + MO Center= 1.4D-16, -2.7D-14, -2.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.546229 2 O s 38 2.546229 3 O s - 55 1.601019 4 C pz 20 -1.150254 2 O s - 34 -1.150254 3 O s 52 -1.078054 4 C s - 26 0.940920 2 O py 40 -0.940920 3 O py - 9 -0.856882 1 Na pz 6 -0.811247 1 Na s - - Vector 61 Occ=0.000000D+00 E= 1.779691D+00 Symmetry=a1 - MO Center= 5.5D-17, 9.3D-14, 6.5D-01, r^2= 2.0D+00 + 24 2.546207 2 O s 38 2.546207 3 O s + 55 1.601191 4 C pz 20 -1.150223 2 O s + 34 -1.150223 3 O s 52 -1.077891 4 C s + 26 0.940916 2 O py 40 -0.940916 3 O py + 9 -0.856861 1 Na pz 6 -0.811220 1 Na s + + Vector 61 Occ=0.000000D+00 E= 1.779692D+00 Symmetry=a1 + MO Center= -1.6D-17, 9.2D-14, 6.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.536492 4 C s 66 -1.358651 5 C s - 55 1.084273 4 C pz 24 -0.736054 2 O s - 38 -0.736054 3 O s 48 -0.641595 4 C s - 27 -0.465295 2 O pz 41 -0.465295 3 O pz - 58 0.443023 4 C d 0 20 0.382639 2 O s - - Vector 62 Occ=0.000000D+00 E= 1.834917D+00 Symmetry=b2 - MO Center= 2.6D-18, 2.1D-13, 1.6D-01, r^2= 2.0D+00 + 52 2.536659 4 C s 66 -1.358599 5 C s + 55 1.084093 4 C pz 24 -0.736313 2 O s + 38 -0.736313 3 O s 48 -0.641564 4 C s + 27 -0.465270 2 O pz 41 -0.465270 3 O pz + 58 0.443000 4 C d 0 20 0.382743 2 O s + + Vector 62 Occ=0.000000D+00 E= 1.834923D+00 Symmetry=b2 + MO Center= 4.1D-17, 2.2D-13, 1.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.556493 2 O d 0 44 -0.556493 3 O d 0 - 57 -0.483556 4 C d -1 68 0.468872 5 C py - 24 0.390032 2 O s 38 -0.390032 3 O s - 22 0.277929 2 O py 36 0.277929 3 O py - 15 0.261385 1 Na d -1 8 0.226563 1 Na py - + 57 -0.483567 4 C d -1 68 0.468712 5 C py + 24 0.390374 2 O s 38 -0.390374 3 O s + 22 0.277916 2 O py 36 0.277916 3 O py + 15 0.261411 1 Na d -1 8 0.226578 1 Na py + Vector 63 Occ=0.000000D+00 E= 1.861924D+00 Symmetry=a2 - MO Center= 9.7D-16, 3.7D-12, -3.9D-02, r^2= 1.9D+00 + MO Center= 9.8D-16, 3.6D-12, -3.9D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.547344 2 O d 1 45 -0.547344 3 O d 1 - 28 0.452346 2 O d -2 42 0.452346 3 O d -2 - 14 0.112980 1 Na d -2 25 0.079423 2 O px - 39 -0.079423 3 O px 21 -0.052419 2 O px - 35 0.052419 3 O px 70 -0.031818 5 C d -2 - - Vector 64 Occ=0.000000D+00 E= 1.873132D+00 Symmetry=b1 - MO Center= -2.4D-17, -3.7D-12, 2.5D-01, r^2= 2.4D+00 + 31 0.547341 2 O d 1 45 -0.547341 3 O d 1 + 28 0.452350 2 O d -2 42 0.452350 3 O d -2 + 14 0.112976 1 Na d -2 25 0.079424 2 O px + 39 -0.079424 3 O px 21 -0.052421 2 O px + 35 0.052421 3 O px 70 -0.031817 5 C d -2 + + Vector 64 Occ=0.000000D+00 E= 1.873130D+00 Symmetry=b1 + MO Center= -2.8D-17, -3.6D-12, 2.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.618917 2 O d 1 45 0.618917 3 O d 1 - 73 0.404773 5 C d 1 28 0.213903 2 O d -2 - 42 -0.213903 3 O d -2 17 0.189369 1 Na d 1 - 67 0.126718 5 C px 7 -0.125434 1 Na px - 59 0.100255 4 C d 1 53 -0.094368 4 C px - - Vector 65 Occ=0.000000D+00 E= 1.899049D+00 Symmetry=b2 - MO Center= -8.7D-16, 3.8D-14, 8.0D-02, r^2= 2.5D+00 + 31 0.618914 2 O d 1 45 0.618914 3 O d 1 + 73 0.404782 5 C d 1 28 0.213901 2 O d -2 + 42 -0.213901 3 O d -2 17 0.189365 1 Na d 1 + 67 0.126722 5 C px 7 -0.125430 1 Na px + 59 0.100251 4 C d 1 53 -0.094375 4 C px + + Vector 65 Occ=0.000000D+00 E= 1.899057D+00 Symmetry=b2 + MO Center= -9.0D-16, 4.2D-14, 8.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 3.363571 4 C py 24 3.174215 2 O s - 38 -3.174215 3 O s 68 -1.541085 5 C py - 20 -1.133904 2 O s 34 1.133904 3 O s - 26 0.743220 2 O py 40 0.743220 3 O py - 76 -0.529285 6 H s 78 0.529285 7 H s - - Vector 66 Occ=0.000000D+00 E= 1.953406D+00 Symmetry=a1 - MO Center= 1.3D-16, -7.7D-14, 3.6D-01, r^2= 2.4D+00 + 54 3.363708 4 C py 24 3.174280 2 O s + 38 -3.174280 3 O s 68 -1.541192 5 C py + 20 -1.133916 2 O s 34 1.133916 3 O s + 26 0.743236 2 O py 40 0.743236 3 O py + 76 -0.529322 6 H s 78 0.529322 7 H s + + Vector 66 Occ=0.000000D+00 E= 1.953411D+00 Symmetry=a1 + MO Center= 1.1D-16, -9.4D-14, 3.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 2.226831 4 C pz 52 -1.876340 4 C s - 24 0.996696 2 O s 38 0.996696 3 O s - 66 -0.903750 5 C s 9 0.789178 1 Na pz - 6 0.730135 1 Na s 30 -0.506390 2 O d 0 - 44 -0.506390 3 O d 0 26 0.503818 2 O py - - Vector 67 Occ=0.000000D+00 E= 2.001075D+00 Symmetry=b2 - MO Center= 2.1D-17, -7.3D-14, 3.3D-01, r^2= 2.3D+00 + 55 2.226849 4 C pz 52 -1.876320 4 C s + 24 0.996716 2 O s 38 0.996716 3 O s + 66 -0.903776 5 C s 9 0.789166 1 Na pz + 6 0.730119 1 Na s 30 -0.506388 2 O d 0 + 44 -0.506388 3 O d 0 26 0.503820 2 O py + + Vector 67 Occ=0.000000D+00 E= 2.001081D+00 Symmetry=b2 + MO Center= 2.5D-17, -6.6D-14, 3.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.352984 4 C py 24 1.497320 2 O s - 38 -1.497320 3 O s 68 -0.951055 5 C py - 27 0.620999 2 O pz 41 -0.620999 3 O pz - 32 0.463045 2 O d 2 46 -0.463045 3 O d 2 - 71 0.414705 5 C d -1 57 -0.408996 4 C d -1 - - Vector 68 Occ=0.000000D+00 E= 2.079446D+00 Symmetry=a1 - MO Center= 7.5D-17, -1.1D-13, 1.2D+00, r^2= 2.2D+00 + 54 2.352855 4 C py 24 1.497217 2 O s + 38 -1.497217 3 O s 68 -0.950972 5 C py + 27 0.620982 2 O pz 41 -0.620982 3 O pz + 32 0.463042 2 O d 2 46 -0.463042 3 O d 2 + 71 0.414707 5 C d -1 57 -0.408998 4 C d -1 + + Vector 68 Occ=0.000000D+00 E= 2.079451D+00 Symmetry=a1 + MO Center= 5.5D-17, -1.1D-13, 1.2D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.385162 5 C s 55 -0.808304 4 C pz - 74 -0.696673 5 C d 2 24 -0.551214 2 O s - 38 -0.551214 3 O s 62 -0.464762 5 C s - 60 -0.404367 4 C d 2 69 -0.391166 5 C pz - 75 -0.366522 6 H s 77 -0.366522 7 H s - - Vector 69 Occ=0.000000D+00 E= 2.097211D+00 Symmetry=b1 - MO Center= -1.9D-17, -2.1D-14, 8.7D-01, r^2= 2.3D+00 + 66 1.385174 5 C s 55 -0.808278 4 C pz + 74 -0.696685 5 C d 2 24 -0.551203 2 O s + 38 -0.551203 3 O s 62 -0.464770 5 C s + 60 -0.404350 4 C d 2 69 -0.391168 5 C pz + 75 -0.366528 6 H s 77 -0.366528 7 H s + + Vector 69 Occ=0.000000D+00 E= 2.097217D+00 Symmetry=b1 + MO Center= -1.2D-17, -2.1D-14, 8.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.701601 5 C d 1 53 -0.603324 4 C px - 28 0.420188 2 O d -2 42 -0.420188 3 O d -2 - 31 -0.382099 2 O d 1 45 -0.382099 3 O d 1 - 25 0.327423 2 O px 39 0.327423 3 O px - 67 0.276919 5 C px 49 -0.244186 4 C px - - Vector 70 Occ=0.000000D+00 E= 2.120863D+00 Symmetry=b2 - MO Center= -5.7D-17, 2.0D-14, 1.4D+00, r^2= 2.4D+00 + 73 0.701602 5 C d 1 53 -0.603325 4 C px + 28 0.420184 2 O d -2 42 -0.420184 3 O d -2 + 31 -0.382103 2 O d 1 45 -0.382103 3 O d 1 + 25 0.327426 2 O px 39 0.327426 3 O px + 67 0.276918 5 C px 49 -0.244195 4 C px + + Vector 70 Occ=0.000000D+00 E= 2.120868D+00 Symmetry=b2 + MO Center= -4.5D-17, 2.2D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.107846 4 C py 24 1.570403 2 O s - 38 -1.570403 3 O s 68 -1.346183 5 C py - 71 -0.760308 5 C d -1 75 -0.640279 6 H s - 77 0.640279 7 H s 20 -0.505792 2 O s - 34 0.505792 3 O s 27 0.475183 2 O pz - - Vector 71 Occ=0.000000D+00 E= 2.198614D+00 Symmetry=a1 - MO Center= 6.9D-17, -5.2D-14, 1.4D+00, r^2= 1.9D+00 + 54 2.107860 4 C py 24 1.570414 2 O s + 38 -1.570414 3 O s 68 -1.346180 5 C py + 71 -0.760312 5 C d -1 75 -0.640279 6 H s + 77 0.640279 7 H s 20 -0.505791 2 O s + 34 0.505791 3 O s 27 0.475191 2 O pz + + Vector 71 Occ=0.000000D+00 E= 2.198619D+00 Symmetry=a1 + MO Center= 6.9D-17, -5.7D-14, 1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.196441 4 C pz 69 0.750889 5 C pz - 74 -0.668323 5 C d 2 66 -0.609013 5 C s - 72 -0.566965 5 C d 0 24 0.503715 2 O s - 38 0.503715 3 O s 60 0.449883 4 C d 2 - 75 -0.366595 6 H s 77 -0.366595 7 H s - - Vector 72 Occ=0.000000D+00 E= 2.475150D+00 Symmetry=a1 - MO Center= 3.4D-16, -1.9D-16, 1.2D+00, r^2= 1.8D+00 + 55 1.196477 4 C pz 69 0.750906 5 C pz + 74 -0.668304 5 C d 2 66 -0.609073 5 C s + 72 -0.566977 5 C d 0 24 0.503722 2 O s + 38 0.503722 3 O s 60 0.449889 4 C d 2 + 75 -0.366584 6 H s 77 -0.366584 7 H s + + Vector 72 Occ=0.000000D+00 E= 2.475157D+00 Symmetry=a1 + MO Center= 3.4D-16, -2.3D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 3.117651 5 C s 52 -2.486235 4 C s - 55 -2.252733 4 C pz 69 -1.458032 5 C pz - 72 0.863647 5 C d 0 60 0.611731 4 C d 2 - 58 -0.501012 4 C d 0 48 0.419436 4 C s - 51 -0.383358 4 C pz 65 -0.342425 5 C pz - - Vector 73 Occ=0.000000D+00 E= 2.507364D+00 Symmetry=b1 - MO Center= -2.3D-16, -3.4D-14, 5.3D-01, r^2= 1.7D+00 + 66 3.117627 5 C s 52 -2.486242 4 C s + 55 -2.252709 4 C pz 69 -1.458021 5 C pz + 72 0.863645 5 C d 0 60 0.611747 4 C d 2 + 58 -0.501019 4 C d 0 48 0.419423 4 C s + 51 -0.383354 4 C pz 65 -0.342429 5 C pz + + Vector 73 Occ=0.000000D+00 E= 2.507376D+00 Symmetry=b1 + MO Center= -2.2D-16, -3.5D-14, 5.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.892796 4 C d 1 28 -0.582707 2 O d -2 - 42 0.582707 3 O d -2 73 0.458110 5 C d 1 - 25 -0.282531 2 O px 39 -0.282531 3 O px - 53 0.208513 4 C px 49 0.183577 4 C px - 17 -0.069016 1 Na d 1 63 0.061398 5 C px - - Vector 74 Occ=0.000000D+00 E= 2.667974D+00 Symmetry=a2 - MO Center= 3.1D-17, -1.7D-15, 3.2D-01, r^2= 1.6D+00 + 59 0.892801 4 C d 1 28 -0.582714 2 O d -2 + 42 0.582714 3 O d -2 73 0.458105 5 C d 1 + 25 -0.282538 2 O px 39 -0.282538 3 O px + 53 0.208522 4 C px 49 0.183588 4 C px + 17 -0.069016 1 Na d 1 63 0.061399 5 C px + + Vector 74 Occ=0.000000D+00 E= 2.667988D+00 Symmetry=a2 + MO Center= 1.0D-16, -2.0D-15, 3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 1.034906 4 C d -2 28 0.548440 2 O d -2 - 42 0.548440 3 O d -2 31 -0.422798 2 O d 1 - 45 0.422798 3 O d 1 25 0.251469 2 O px - 39 -0.251469 3 O px 70 -0.113216 5 C d -2 - - Vector 75 Occ=0.000000D+00 E= 2.813242D+00 Symmetry=b2 - MO Center= 4.5D-16, 8.2D-14, 5.4D-01, r^2= 2.1D+00 + 56 1.034917 4 C d -2 28 0.548444 2 O d -2 + 42 0.548444 3 O d -2 31 -0.422803 2 O d 1 + 45 0.422803 3 O d 1 25 0.251473 2 O px + 39 -0.251473 3 O px 70 -0.113215 5 C d -2 + + Vector 75 Occ=0.000000D+00 E= 2.813262D+00 Symmetry=b2 + MO Center= -2.3D-17, 1.4D-13, 5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.304271 2 O s 38 -2.304271 3 O s - 54 2.129062 4 C py 27 0.916572 2 O pz - 41 -0.916572 3 O pz 50 0.870651 4 C py - 20 -0.839870 2 O s 34 0.839870 3 O s - 26 0.823363 2 O py 40 0.823363 3 O py - - Vector 76 Occ=0.000000D+00 E= 2.942062D+00 Symmetry=a1 - MO Center= -1.4D-17, -4.0D-13, 1.7D-01, r^2= 2.2D+00 + 24 2.304330 2 O s 38 -2.304330 3 O s + 54 2.129088 4 C py 27 0.916587 2 O pz + 41 -0.916587 3 O pz 50 0.870679 4 C py + 20 -0.839886 2 O s 34 0.839886 3 O s + 26 0.823384 2 O py 40 0.823384 3 O py + + Vector 76 Occ=0.000000D+00 E= 2.942074D+00 Symmetry=a1 + MO Center= -8.5D-18, -5.6D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.602111 4 C s 24 2.495674 2 O s - 38 2.495674 3 O s 55 1.719697 4 C pz - 26 1.439605 2 O py 40 -1.439605 3 O py - 48 -1.378251 4 C s 32 -0.720739 2 O d 2 - 46 -0.720739 3 O d 2 20 -0.715238 2 O s - - Vector 77 Occ=0.000000D+00 E= 3.005754D+00 Symmetry=b2 - MO Center= -1.6D-16, 2.5D-13, 4.9D-01, r^2= 2.1D+00 + 52 -2.602126 4 C s 24 2.495733 2 O s + 38 2.495733 3 O s 55 1.719724 4 C pz + 26 1.439629 2 O py 40 -1.439629 3 O py + 48 -1.378343 4 C s 32 -0.720748 2 O d 2 + 46 -0.720748 3 O d 2 20 -0.715237 2 O s + + Vector 77 Occ=0.000000D+00 E= 3.005763D+00 Symmetry=b2 + MO Center= 5.7D-17, 3.4D-13, 4.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.867928 2 O s 38 -1.867928 3 O s - 54 1.502309 4 C py 57 -1.163743 4 C d -1 - 50 1.119990 4 C py 26 0.909631 2 O py - 40 0.909631 3 O py 32 -0.612156 2 O d 2 - 46 0.612156 3 O d 2 68 -0.575039 5 C py - - Vector 78 Occ=0.000000D+00 E= 3.116485D+00 Symmetry=a1 - MO Center= -3.1D-17, 4.5D-14, 3.7D-01, r^2= 1.8D+00 + 24 1.867898 2 O s 38 -1.867898 3 O s + 54 1.502245 4 C py 57 -1.163753 4 C d -1 + 50 1.120006 4 C py 26 0.909623 2 O py + 40 0.909623 3 O py 32 -0.612160 2 O d 2 + 46 0.612160 3 O d 2 68 -0.575010 5 C py + + Vector 78 Occ=0.000000D+00 E= 3.116503D+00 Symmetry=a1 + MO Center= -3.1D-17, 3.7D-14, 3.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.051094 4 C s 58 -1.002821 4 C d 0 - 60 -0.911037 4 C d 2 24 -0.768708 2 O s - 38 -0.768708 3 O s 29 -0.740814 2 O d -1 - 43 0.740814 3 O d -1 27 -0.623217 2 O pz - 41 -0.623217 3 O pz 48 0.593230 4 C s - + 52 1.051011 4 C s 58 -1.002848 4 C d 0 + 60 -0.911030 4 C d 2 24 -0.768626 2 O s + 38 -0.768626 3 O s 29 -0.740808 2 O d -1 + 43 0.740808 3 O d -1 27 -0.623217 2 O pz + 41 -0.623217 3 O pz 48 0.593221 4 C s + alpha - beta orbital overlaps ----------------------------- @@ -16115,105 +16854,117 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Expectation value of S2: -------------------------- = 0.7546 (Exact = 0.7500) - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.20561366 + x = 0.00000000 y = 0.00000000 z = -0.20561682 moments of inertia (a.u.) ------------------ - 724.164963444402 0.000000000000 0.000000000000 - 0.000000000000 572.935181315753 0.000000000000 - 0.000000000000 0.000000000000 151.229782128649 - + 724.167275869073 0.000000000000 0.000000000000 + 0.000000000000 572.939849452777 0.000000000000 + 0.000000000000 0.000000000000 151.227426416297 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 0.000000 0.000000 - 1 0 0 1 -2.504700 -2.146642 1.185468 -1.543527 - - 2 2 0 0 -20.397177 -11.223545 -9.173631 0.000000 + 1 0 1 0 0.000000 -0.000000 0.000000 0.000000 + 1 0 0 1 -2.504758 -2.146623 1.185505 -1.543640 + + 2 2 0 0 -20.397151 -11.223535 -9.173615 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -26.419318 -53.160212 -51.988960 78.729855 - 2 0 1 1 0.000000 -0.000000 0.000000 0.000000 - 2 0 0 2 -4.567458 -161.811257 -148.197854 305.441652 - + 2 0 2 0 -26.419231 -53.159566 -51.988348 78.728683 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.567348 -161.812386 -148.198921 305.443958 + + +------------------------------------------------------------ +EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=1048576 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 2 1 0 1 1 + data(b): 1.05e+06 5.24e+05 0.00e+00 5.24e+05 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + Parallel integral file used 31 records with 0 large values Line search: - step= 1.00 grad=-2.8D-05 hess= 8.4D-06 energy= -390.213865 mode=downhill - new step= 1.66 predicted energy= -390.213868 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + step= 1.00 grad=-2.8D-05 hess= 8.3D-06 energy= -390.213862 mode=downhill + new step= 1.66 predicted energy= -390.213865 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 4 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 na 11.0000 0.00000000 0.00000000 -2.00149029 - 2 o 8.0000 0.00000000 -1.12676126 -0.00376444 - 3 o 8.0000 0.00000000 1.12676126 -0.00376444 - 4 c 6.0000 0.00000000 0.00000000 0.59984968 - 5 c 6.0000 0.00000000 0.00000000 2.06916632 - 6 h 1.0000 0.00000000 -0.93584698 2.62022282 - 7 h 1.0000 0.00000000 0.93584698 2.62022282 - + 1 na 11.0000 0.00000000 0.00000000 -2.00151758 + 2 o 8.0000 0.00000000 -1.12674675 -0.00375513 + 3 o 8.0000 0.00000000 1.12674675 -0.00375513 + 4 c 6.0000 0.00000000 0.00000000 0.59985211 + 5 c 6.0000 0.00000000 0.00000000 2.06917015 + 6 h 1.0000 0.00000000 -0.93585243 2.62022402 + 7 h 1.0000 0.00000000 0.93585243 2.62022402 + Atomic Mass ----------- - + na 22.989800 o 15.994910 c 12.000000 h 1.007825 - - Effective nuclear repulsion energy (a.u.) 169.0865453469 + + Effective nuclear repulsion energy (a.u.) 169.0866596136 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -1.5535106622 - + 0.0000000000 0.0000000000 -1.5537209293 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 4 5 6 - - + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -16228,18 +16979,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + a1 35 a2 7 b1 14 b2 22 - - in cosmo_initialize ... - + + solvent parameters - solvname_short: unkn - solvname_long: unknown + solvname_short: h2o + solvname_long: water dielec: 78.4000 + dielecinf: 1.7769 --------------- -cosmo- solvent @@ -16249,17 +17000,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian - van der Waals surface + solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.78226821 1.755 - 2 0.00000000 -2.12927004 -0.00711375 1.720 - 3 0.00000000 2.12927004 -0.00711375 1.720 - 4 0.00000000 0.00000000 1.13355153 2.000 - 5 0.00000000 0.00000000 3.91015737 2.000 - 6 0.00000000 -1.76849435 4.95150315 1.300 - 7 0.00000000 1.76849435 4.95150315 1.300 + 1 0.00000000 0.00000000 -3.78231978 1.755 + 2 0.00000000 -2.12924261 -0.00709616 1.720 + 3 0.00000000 2.12924261 -0.00709616 1.720 + 4 0.00000000 0.00000000 1.13355613 2.000 + 5 0.00000000 0.00000000 3.91016461 2.000 + 6 0.00000000 -1.76850465 4.95150543 1.300 + 7 0.00000000 1.76850465 4.95150543 1.300 number of segments per atom = 32 number of points per atom = 32 atom ( nspa, nppa ) @@ -16272,8 +17023,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 ( 16, 0 ) 0 7 ( 16, 0 ) 0 number of -cosmo- surface points = 116 - molecular surface = 108.408 angstrom**2 - molecular volume = 86.647 angstrom**3 + molecular surface = 108.409 angstrom**2 + molecular volume = 64.357 angstrom**3 G(cav/disp) = 1.402 kcal/mol -lineq- algorithm = 0 -bem- low level = 2 @@ -16294,7 +17045,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -16312,7 +17063,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -16321,7 +17072,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -16336,7 +17087,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -16351,7 +17102,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -16365,16 +17116,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -16382,17 +17133,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 b1 8 a1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -16400,1581 +17151,1663 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - Time after variat. SCF: 13.2 - Time prior to 1st pass: 13.2 - Local filesystem for scratch_dir + + Time after variat. SCF: 36.1 + Time prior to 1st pass: 36.1 Integral file = ./cosmo_h2cco2na_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 590458 + Max. records in memory = 15 Max. records in file = 120109 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.205D+05 #integrals = 1.260D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 0 moved= 0 time= 0.0 +File balance: exchanges= 3 moved= 7 time= 0.0 - Local filesystem for scratch_dir Grid_pts file = ./cosmo_h2cco2na_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 3148859 + Max. records in memory = 12 Max. recs in file = 640537 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.08 25078726 - Stack Space remaining (MW): 26.21 26213516 + Heap Space remaining (MW): 11.97 11971524 + Stack Space remaining (MW): 13.11 13106324 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1648666969 -5.59D+02 1.81D-03 2.73D-03 13.4 + d= 0,ls=0.0,diis 1 -390.1648626980 -5.59D+02 1.81D-03 2.73D-03 36.7 1.81D-03 2.66D-03 - d= 0,ls=0.0,diis 2 -390.1677450078 -2.88D-03 4.63D-04 1.27D-03 13.5 - 4.48D-04 1.21D-03 - d= 0,ls=0.0,diis 3 -390.1681885134 -4.44D-04 1.45D-04 2.64D-04 13.5 + d= 0,ls=0.0,diis 2 -390.1677410560 -2.88D-03 4.63D-04 1.27D-03 36.9 + 4.47D-04 1.21D-03 + d= 0,ls=0.0,diis 3 -390.1681845358 -4.43D-04 1.45D-04 2.64D-04 37.1 1.40D-04 2.60D-04 - d= 0,ls=0.0,diis 4 -390.1682713945 -8.29D-05 4.95D-05 5.32D-05 13.6 + d= 0,ls=0.0,diis 4 -390.1682674075 -8.29D-05 4.95D-05 5.32D-05 37.3 4.90D-05 5.29D-05 - d= 0,ls=0.0,diis 5 -390.1682912990 -1.99D-05 1.36D-05 1.91D-06 13.7 + d= 0,ls=0.0,diis 5 -390.1682873087 -1.99D-05 1.36D-05 1.91D-06 37.5 1.22D-05 1.61D-06 - d= 0,ls=0.0,diis 6 -390.1682922190 -9.20D-07 2.04D-06 1.37D-08 13.8 + d= 0,ls=0.0,diis 6 -390.1682882286 -9.20D-07 2.04D-06 1.37D-08 37.7 2.20D-06 1.62D-08 + Alternative 1 + -atmefc- energy = 0.354264667098 + -elcefc- energy = -0.438049210387 + -efcefc- energy = 0.041892271645 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.041892271645 + -allefc- energy = -0.083784543289 -0.083784543289 + -ecos - energy = 0.396156938743 + Alternative 2 + -atmefc- energy = 0.354264667098 + -elcefc- energy = -0.438049210387 + -allefc- energy = -0.083784543289 + -solnrg- energy = -0.041892271645 + -ecos - energy = 0.396156938743 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.08 25078726 - Stack Space remaining (MW): 26.21 26213516 + Heap Space remaining (MW): 11.97 11971524 + Stack Space remaining (MW): 13.11 13106324 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2101835794 -4.19D-02 1.59D-03 2.50D-03 13.9 + d= 0,ls=0.0,diis 1 -390.2101805132 -4.19D-02 1.59D-03 2.50D-03 38.0 1.59D-03 2.46D-03 - d= 0,ls=0.0,diis 2 -390.2134980745 -3.31D-03 3.78D-04 8.96D-04 14.0 - 3.60D-04 8.66D-04 - d= 0,ls=0.0,diis 3 -390.2137315959 -2.34D-04 1.46D-04 3.56D-04 14.0 + Alternative 1 + -atmefc- energy = 0.377134578431 + -elcefc- energy = -0.475433970229 + -efcefc- energy = 0.049149695899 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.049149695899 + -allefc- energy = -0.098299391798 -0.098299391798 + -ecos - energy = 0.426284274330 + Alternative 2 + -atmefc- energy = 0.377134578431 + -elcefc- energy = -0.475433970229 + -allefc- energy = -0.098299391798 + -solnrg- energy = -0.049149695899 + -ecos - energy = 0.426284274330 + d= 0,ls=0.0,diis 2 -390.2134951093 -3.31D-03 3.78D-04 8.96D-04 38.2 + 3.60D-04 8.65D-04 + Alternative 1 + -atmefc- energy = 0.365757012921 + -elcefc- energy = -0.462937373663 + -efcefc- energy = 0.048590180371 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.048590180371 + -allefc- energy = -0.097180360742 -0.097180360742 + -ecos - energy = 0.414347193292 + Alternative 2 + -atmefc- energy = 0.365757012921 + -elcefc- energy = -0.462937373663 + -allefc- energy = -0.097180360742 + -solnrg- energy = -0.048590180371 + -ecos - energy = 0.414347193292 + d= 0,ls=0.0,diis 3 -390.2137286393 -2.34D-04 1.46D-04 3.56D-04 38.5 1.42D-04 3.50D-04 - d= 0,ls=0.0,diis 4 -390.2138512728 -1.20D-04 4.58D-05 4.13D-05 14.1 + Alternative 1 + -atmefc- energy = 0.367939793155 + -elcefc- energy = -0.465781911911 + -efcefc- energy = 0.048921059378 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.048921059378 + -allefc- energy = -0.097842118756 -0.097842118756 + -ecos - energy = 0.416860852533 + Alternative 2 + -atmefc- energy = 0.367939793155 + -elcefc- energy = -0.465781911911 + -allefc- energy = -0.097842118756 + -solnrg- energy = -0.048921059378 + -ecos - energy = 0.416860852533 + d= 0,ls=0.0,diis 4 -390.2138483085 -1.20D-04 4.58D-05 4.13D-05 38.7 4.54D-05 4.05D-05 - d= 0,ls=0.0,diis 5 -390.2138679738 -1.67D-05 1.02D-05 1.12D-06 14.2 + Alternative 1 + -atmefc- energy = 0.368418912874 + -elcefc- energy = -0.466403674607 + -efcefc- energy = 0.048992380866 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.048992380866 + -allefc- energy = -0.097984761733 -0.097984761733 + -ecos - energy = 0.417411293740 + Alternative 2 + -atmefc- energy = 0.368418912874 + -elcefc- energy = -0.466403674607 + -allefc- energy = -0.097984761733 + -solnrg- energy = -0.048992380866 + -ecos - energy = 0.417411293740 + d= 0,ls=0.0,diis 5 -390.2138650085 -1.67D-05 1.02D-05 1.12D-06 39.0 8.97D-06 9.42D-07 - d= 0,ls=0.0,diis 6 -390.2138685004 -5.27D-07 1.48D-06 1.86D-08 14.3 + Alternative 1 + -atmefc- energy = 0.367971360311 + -elcefc- energy = -0.465979341431 + -efcefc- energy = 0.049003990560 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.049003990560 + -allefc- energy = -0.098007981120 -0.098007981120 + -ecos - energy = 0.416975350871 + Alternative 2 + -atmefc- energy = 0.367971360311 + -elcefc- energy = -0.465979341431 + -allefc- energy = -0.098007981120 + -solnrg- energy = -0.049003990560 + -ecos - energy = 0.416975350871 + d= 0,ls=0.0,diis 6 -390.2138655351 -5.27D-07 1.48D-06 1.86D-08 39.2 1.66D-06 1.98D-08 - Total DFT energy = -390.213868500364 - One electron energy = -877.700568088829 - Coulomb energy = 361.319257275693 - Exchange-Corr. energy = -43.336065290453 - Nuclear repulsion energy = 169.086545346896 + Total DFT energy = -390.213865535127 + One electron energy = -877.700809147200 + Coulomb energy = 361.319388986315 + Exchange-Corr. energy = -43.336080338762 + Nuclear repulsion energy = 169.086659613649 - COSMO energy = 0.416962256329 + COSMO energy = 0.416975350871 - Numeric. integr. density = 41.000002867195 + Numeric. integr. density = 40.999998570051 - Total iterative time = 1.1s + Total iterative time = 3.1s COSMO solvation results ----------------------- - gas phase energy = -390.168292218954 - sol phase energy = -390.213868500364 - (electrostatic) solvation energy = 0.045576281410 ( 28.60 kcal/mol) - + gas phase energy = -390.168288228583 + sol phase energy = -390.213865535127 + (electrostatic) solvation energy = 0.045577306543 ( 28.60 kcal/mol) + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 11.0 11.0 a2 1.0 1.0 b1 3.0 2.0 b2 6.0 6.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-3.844498D+01 Symmetry=a1 - MO Center= -1.5D-23, -5.8D-21, -2.0D+00, r^2= 7.7D-03 + MO Center= -1.5D-23, -5.9D-22, -2.0D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997729 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909420D+01 Symmetry=b2 - MO Center= 7.2D-18, 1.6D-10, -3.7D-03, r^2= 1.3D+00 + MO Center= -3.6D-17, -9.4D-11, -3.7D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703708 2 O s 33 -0.703708 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909413D+01 Symmetry=a1 - MO Center= 9.0D-29, -1.6D-10, -3.7D-03, r^2= 1.3D+00 + MO Center= -1.4D-20, 9.4D-11, -3.7D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703672 2 O s 33 0.703672 3 O s - - Vector 4 Occ=1.000000D+00 E=-1.027565D+01 Symmetry=a1 - MO Center= 7.3D-20, -7.6D-18, 6.0D-01, r^2= 2.8D-02 + + Vector 4 Occ=1.000000D+00 E=-1.027564D+01 Symmetry=a1 + MO Center= -1.3D-20, -2.2D-17, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.995136 4 C s 48 0.036588 4 C s - - Vector 5 Occ=1.000000D+00 E=-1.019472D+01 Symmetry=a1 - MO Center= -1.5D-21, 3.7D-18, 2.1D+00, r^2= 2.8D-02 + 47 0.995136 4 C s 48 0.036589 4 C s + + Vector 5 Occ=1.000000D+00 E=-1.019471D+01 Symmetry=a1 + MO Center= 1.3D-20, 2.5D-20, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.994986 5 C s 62 0.035514 5 C s - - Vector 6 Occ=1.000000D+00 E=-2.182366D+00 Symmetry=a1 - MO Center= -2.8D-17, -1.3D-18, -2.0D+00, r^2= 2.1D-01 + + Vector 6 Occ=1.000000D+00 E=-2.182368D+00 Symmetry=a1 + MO Center= 1.7D-17, -8.2D-19, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026783 1 Na s 1 -0.246127 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.115115D+00 Symmetry=b1 - MO Center= 4.8D-14, 6.4D-17, -2.0D+00, r^2= 2.4D-01 + + Vector 7 Occ=1.000000D+00 E=-1.115117D+00 Symmetry=b1 + MO Center= -3.1D-14, -1.8D-17, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.996057 1 Na px - - Vector 8 Occ=1.000000D+00 E=-1.115087D+00 Symmetry=a1 - MO Center= -4.8D-14, -3.9D-16, -2.0D+00, r^2= 3.3D-01 + + Vector 8 Occ=1.000000D+00 E=-1.115089D+00 Symmetry=a1 + MO Center= 3.1D-14, 8.1D-16, -2.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.983905 1 Na pz 24 0.040798 2 O s - 38 0.040798 3 O s 20 0.035889 2 O s - 34 0.035889 3 O s 48 0.028620 4 C s - - Vector 9 Occ=1.000000D+00 E=-1.114168D+00 Symmetry=b2 - MO Center= 9.2D-18, 2.8D-16, -2.0D+00, r^2= 2.4D-01 + 5 0.983906 1 Na pz 24 0.040797 2 O s + 38 0.040797 3 O s 20 0.035888 2 O s + 34 0.035888 3 O s 48 0.028620 4 C s + + Vector 9 Occ=1.000000D+00 E=-1.114169D+00 Symmetry=b2 + MO Center= 1.6D-17, -5.1D-16, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.995053 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.023818D+00 Symmetry=a1 - MO Center= -5.6D-17, 1.1D-14, 1.5D-01, r^2= 1.2D+00 + + Vector 10 Occ=1.000000D+00 E=-1.023824D+00 Symmetry=a1 + MO Center= 6.4D-18, 4.7D-15, 1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.280469 2 O s 34 0.280469 3 O s - 24 0.273589 2 O s 38 0.273589 3 O s - 48 0.255930 4 C s 5 -0.152418 1 Na pz - 47 -0.133337 4 C s 19 -0.129645 2 O s - 33 -0.129645 3 O s 22 0.098660 2 O py - - Vector 11 Occ=1.000000D+00 E=-9.329748D-01 Symmetry=b2 - MO Center= 7.1D-16, -1.2D-14, 1.5D-01, r^2= 1.4D+00 + 20 0.280468 2 O s 34 0.280468 3 O s + 24 0.273586 2 O s 38 0.273586 3 O s + 48 0.255932 4 C s 5 -0.152414 1 Na pz + 47 -0.133339 4 C s 19 -0.129645 2 O s + 33 -0.129645 3 O s 22 0.098661 2 O py + + Vector 11 Occ=1.000000D+00 E=-9.329781D-01 Symmetry=b2 + MO Center= 5.0D-31, -5.2D-15, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.337151 2 O s 38 -0.337151 3 O s - 20 0.331757 2 O s 34 -0.331757 3 O s - 50 -0.255705 4 C py 19 -0.151905 2 O s - 33 0.151905 3 O s 22 0.076076 2 O py - 36 0.076076 3 O py 23 0.050826 2 O pz - - Vector 12 Occ=1.000000D+00 E=-7.153010D-01 Symmetry=a1 - MO Center= 1.1D-16, 3.8D-15, 1.7D+00, r^2= 1.3D+00 + 24 0.337146 2 O s 38 -0.337146 3 O s + 20 0.331756 2 O s 34 -0.331756 3 O s + 50 -0.255713 4 C py 19 -0.151905 2 O s + 33 0.151905 3 O s 22 0.076077 2 O py + 36 0.076077 3 O py 23 0.050827 2 O pz + + Vector 12 Occ=1.000000D+00 E=-7.152985D-01 Symmetry=a1 + MO Center= 1.6D-17, -9.5D-16, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.376888 5 C s 66 0.374220 5 C s - 51 0.212768 4 C pz 61 -0.191776 5 C s - 48 0.121658 4 C s 75 0.120469 6 H s - 77 0.120469 7 H s 24 -0.114441 2 O s - 38 -0.114441 3 O s 20 -0.096384 2 O s - - Vector 13 Occ=1.000000D+00 E=-5.111282D-01 Symmetry=a1 - MO Center= 2.7D-17, 5.3D-15, 1.2D+00, r^2= 2.7D+00 + 62 0.376888 5 C s 66 0.374221 5 C s + 51 0.212769 4 C pz 61 -0.191776 5 C s + 48 0.121655 4 C s 75 0.120469 6 H s + 77 0.120469 7 H s 24 -0.114438 2 O s + 38 -0.114438 3 O s 20 -0.096381 2 O s + + Vector 13 Occ=1.000000D+00 E=-5.111249D-01 Symmetry=a1 + MO Center= -7.0D-17, 6.5D-16, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.312154 5 C pz 48 -0.270249 4 C s - 52 -0.238083 4 C s 24 0.219642 2 O s + 65 0.312153 5 C pz 48 -0.270246 4 C s + 52 -0.238078 4 C s 24 0.219642 2 O s 38 0.219642 3 O s 20 0.143266 2 O s 34 0.143266 3 O s 66 0.135231 5 C s 22 -0.133564 2 O py 36 0.133564 3 O py - - Vector 14 Occ=1.000000D+00 E=-4.446949D-01 Symmetry=b2 - MO Center= 1.0D-16, -7.2D-14, 1.5D+00, r^2= 2.7D+00 + + Vector 14 Occ=1.000000D+00 E=-4.446937D-01 Symmetry=b2 + MO Center= 2.1D-16, 1.7D-14, 1.5D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.377831 5 C py 50 0.213005 4 C py - 75 -0.182814 6 H s 77 0.182814 7 H s - 68 0.173685 5 C py 23 -0.163578 2 O pz - 37 0.163578 3 O pz 24 0.161075 2 O s - 38 -0.161075 3 O s 22 -0.120424 2 O py - - Vector 15 Occ=1.000000D+00 E=-4.346278D-01 Symmetry=a1 - MO Center= -1.3D-15, 9.0D-14, 5.3D-01, r^2= 2.4D+00 + 64 0.377826 5 C py 50 0.213007 4 C py + 75 -0.182812 6 H s 77 0.182812 7 H s + 68 0.173684 5 C py 23 -0.163582 2 O pz + 37 0.163582 3 O pz 24 0.161079 2 O s + 38 -0.161079 3 O s 22 -0.120427 2 O py + + Vector 15 Occ=1.000000D+00 E=-4.346283D-01 Symmetry=a1 + MO Center= -1.0D-15, -1.9D-14, 5.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 0.342366 4 C pz 22 -0.303951 2 O py - 36 0.303951 3 O py 65 -0.235314 5 C pz - 24 0.204752 2 O s 38 0.204752 3 O s + 51 0.342363 4 C pz 22 -0.303953 2 O py + 36 0.303953 3 O py 65 -0.235309 5 C pz + 24 0.204755 2 O s 38 0.204755 3 O s 26 -0.177124 2 O py 40 0.177124 3 O py - 69 -0.128618 5 C pz 20 0.112809 2 O s - - Vector 16 Occ=1.000000D+00 E=-4.055292D-01 Symmetry=b1 - MO Center= 9.0D-16, 6.4D-15, 4.2D-01, r^2= 1.7D+00 + 69 -0.128617 5 C pz 20 0.112811 2 O s + + Vector 16 Occ=1.000000D+00 E=-4.055322D-01 Symmetry=b1 + MO Center= 9.0D-16, 3.6D-15, 4.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.365499 4 C px 21 0.303122 2 O px - 35 0.303122 3 O px 25 0.187345 2 O px - 39 0.187345 3 O px 53 0.188097 4 C px - 63 0.173234 5 C px 67 0.105432 5 C px - - Vector 17 Occ=1.000000D+00 E=-3.878274D-01 Symmetry=b2 - MO Center= -4.3D-16, -1.8D-14, 8.0D-01, r^2= 3.1D+00 + 49 0.365500 4 C px 21 0.303124 2 O px + 35 0.303124 3 O px 25 0.187345 2 O px + 39 0.187345 3 O px 53 0.188095 4 C px + 63 0.173228 5 C px 67 0.105428 5 C px + + Vector 17 Occ=1.000000D+00 E=-3.878279D-01 Symmetry=b2 + MO Center= -1.9D-16, 6.7D-15, 8.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.299222 4 C py 64 -0.267442 5 C py - 22 -0.255279 2 O py 36 -0.255279 3 O py - 23 -0.194148 2 O pz 37 0.194148 3 O pz - 75 0.154470 6 H s 77 -0.154470 7 H s - 26 -0.153641 2 O py 40 -0.153641 3 O py - - Vector 18 Occ=1.000000D+00 E=-2.650893D-01 Symmetry=a1 - MO Center= -3.1D-16, 1.2D-14, 2.2D-01, r^2= 2.3D+00 + 50 0.299219 4 C py 64 -0.267446 5 C py + 22 -0.255277 2 O py 36 -0.255277 3 O py + 23 -0.194146 2 O pz 37 0.194146 3 O pz + 75 0.154472 6 H s 77 -0.154472 7 H s + 26 -0.153639 2 O py 40 -0.153639 3 O py + + Vector 18 Occ=1.000000D+00 E=-2.650881D-01 Symmetry=a1 + MO Center= -7.4D-17, 1.3D-14, 2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.403573 2 O pz 37 0.403573 3 O pz - 27 0.281461 2 O pz 41 0.281461 3 O pz - 65 0.239256 5 C pz 66 -0.232369 5 C s - 6 -0.182380 1 Na s 51 -0.128434 4 C pz - 69 0.110068 5 C pz 76 0.100774 6 H s - - Vector 19 Occ=1.000000D+00 E=-2.623634D-01 Symmetry=a2 - MO Center= -5.3D-16, -6.9D-15, 7.9D-03, r^2= 1.8D+00 + 23 0.403570 2 O pz 37 0.403570 3 O pz + 27 0.281459 2 O pz 41 0.281459 3 O pz + 65 0.239263 5 C pz 66 -0.232373 5 C s + 6 -0.182378 1 Na s 51 -0.128437 4 C pz + 69 0.110074 5 C pz 76 0.100776 6 H s + + Vector 19 Occ=1.000000D+00 E=-2.623626D-01 Symmetry=a2 + MO Center= -2.1D-16, 8.8D-16, 7.9D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.456676 2 O px 35 -0.456676 3 O px 25 0.356788 2 O px 39 -0.356788 3 O px - 56 -0.040923 4 C d -2 - - Vector 20 Occ=1.000000D+00 E=-2.414861D-01 Symmetry=b2 - MO Center= -5.1D-17, -2.0D-14, 9.0D-02, r^2= 2.1D+00 + 56 -0.040924 4 C d -2 + + Vector 20 Occ=1.000000D+00 E=-2.414841D-01 Symmetry=b2 + MO Center= -6.8D-17, -1.7D-14, 9.0D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.336374 2 O pz 37 0.336374 3 O pz - 22 0.320999 2 O py 36 0.320999 3 O py - 26 0.259003 2 O py 40 0.259003 3 O py + 22 0.321000 2 O py 36 0.321000 3 O py + 26 0.259004 2 O py 40 0.259004 3 O py 27 -0.228267 2 O pz 41 0.228267 3 O pz - 54 0.148961 4 C py 64 -0.074309 5 C py - - Vector 21 Occ=1.000000D+00 E=-2.313554D-01 Symmetry=b1 - MO Center= -5.2D-16, 2.1D-15, 1.7D+00, r^2= 1.9D+00 + 54 0.148964 4 C py 64 -0.074310 5 C py + + Vector 21 Occ=1.000000D+00 E=-2.313540D-01 Symmetry=b1 + MO Center= -3.0D-17, -5.9D-15, 1.7D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 0.549950 5 C px 67 0.470248 5 C px - 21 -0.207970 2 O px 35 -0.207970 3 O px - 25 -0.155668 2 O px 39 -0.155668 3 O px - 7 -0.043893 1 Na px 59 -0.031710 4 C d 1 - 49 0.030383 4 C px - - Vector 22 Occ=0.000000D+00 E=-4.138524D-03 Symmetry=a1 - MO Center= 5.2D-15, -5.6D-14, -2.3D+00, r^2= 9.0D+00 + 63 0.549954 5 C px 67 0.470252 5 C px + 21 -0.207965 2 O px 35 -0.207965 3 O px + 25 -0.155665 2 O px 39 -0.155665 3 O px + 7 -0.043892 1 Na px 59 -0.031710 4 C d 1 + 49 0.030380 4 C px + + Vector 22 Occ=0.000000D+00 E=-4.138633D-03 Symmetry=a1 + MO Center= -9.3D-17, -1.7D-16, -2.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.141461 1 Na s 2 -0.199679 1 Na s - 66 -0.189409 5 C s 24 -0.130623 2 O s - 38 -0.130623 3 O s 9 -0.111073 1 Na pz - 6 -0.092603 1 Na s 23 0.067516 2 O pz - 37 0.067516 3 O pz 20 -0.059469 2 O s - - Vector 23 Occ=0.000000D+00 E= 2.857692D-02 Symmetry=b1 - MO Center= -5.2D-15, 4.3D-17, -2.0D+00, r^2= 1.4D+01 + 10 1.141453 1 Na s 2 -0.199680 1 Na s + 66 -0.189408 5 C s 24 -0.130619 2 O s + 38 -0.130619 3 O s 9 -0.111071 1 Na pz + 6 -0.092594 1 Na s 23 0.067517 2 O pz + 37 0.067517 3 O pz 20 -0.059468 2 O s + + Vector 23 Occ=0.000000D+00 E= 2.857697D-02 Symmetry=b1 + MO Center= 7.3D-15, 3.8D-16, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.022636 1 Na px 49 -0.150280 4 C px - 53 -0.149710 4 C px 3 -0.058921 1 Na px - 67 0.052071 5 C px 7 -0.030116 1 Na px - - Vector 24 Occ=0.000000D+00 E= 2.916728D-02 Symmetry=b2 - MO Center= 1.4D-16, 2.4D-12, -2.1D+00, r^2= 1.5D+01 + 11 1.022639 1 Na px 49 -0.150269 4 C px + 53 -0.149697 4 C px 3 -0.058921 1 Na px + 67 0.052063 5 C px 7 -0.030116 1 Na px + + Vector 24 Occ=0.000000D+00 E= 2.916726D-02 Symmetry=b2 + MO Center= 4.7D-17, 6.9D-15, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.086444 1 Na py 24 0.112718 2 O s - 38 -0.112718 3 O s 8 -0.090128 1 Na py - 50 0.052846 4 C py 26 -0.050046 2 O py - 40 -0.050046 3 O py 4 -0.049079 1 Na py - 20 0.047944 2 O s 34 -0.047944 3 O s - - Vector 25 Occ=0.000000D+00 E= 3.526475D-02 Symmetry=a1 - MO Center= 1.0D-15, -2.5D-12, -1.7D+00, r^2= 1.6D+01 + 12 1.086442 1 Na py 24 0.112716 2 O s + 38 -0.112716 3 O s 8 -0.090125 1 Na py + 50 0.052845 4 C py 26 -0.050046 2 O py + 40 -0.050046 3 O py 4 -0.049080 1 Na py + 20 0.047943 2 O s 34 -0.047943 3 O s + + Vector 25 Occ=0.000000D+00 E= 3.526506D-02 Symmetry=a1 + MO Center= -7.5D-15, -4.9D-15, -1.7D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.224413 1 Na pz 10 0.453543 1 Na s - 6 -0.355610 1 Na s 66 -0.249881 5 C s - 9 -0.230856 1 Na pz 24 -0.178376 2 O s - 38 -0.178376 3 O s 55 -0.111817 4 C pz - 52 -0.097684 4 C s 76 0.094200 6 H s - - Vector 26 Occ=0.000000D+00 E= 8.295775D-02 Symmetry=b1 - MO Center= -1.2D-16, -1.8D-15, 5.3D-01, r^2= 2.6D+00 + 13 1.224413 1 Na pz 10 0.453544 1 Na s + 6 -0.355607 1 Na s 66 -0.249885 5 C s + 9 -0.230853 1 Na pz 24 -0.178375 2 O s + 38 -0.178375 3 O s 55 -0.111807 4 C pz + 52 -0.097694 4 C s 76 0.094202 6 H s + + Vector 26 Occ=0.000000D+00 E= 8.296519D-02 Symmetry=b1 + MO Center= -6.3D-16, 1.1D-15, 5.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.635191 4 C px 49 0.575960 4 C px - 67 -0.355213 5 C px 25 -0.342157 2 O px - 39 -0.342157 3 O px 21 -0.298711 2 O px - 35 -0.298711 3 O px 11 0.247936 1 Na px - 63 -0.229960 5 C px 7 -0.151981 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.324826D-01 Symmetry=a1 - MO Center= -3.8D-15, 1.3D-13, -3.0D+00, r^2= 9.5D+00 + 53 0.635204 4 C px 49 0.575964 4 C px + 67 -0.355211 5 C px 25 -0.342165 2 O px + 39 -0.342165 3 O px 21 -0.298712 2 O px + 35 -0.298712 3 O px 11 0.247927 1 Na px + 63 -0.229956 5 C px 7 -0.151997 1 Na px + + Vector 27 Occ=0.000000D+00 E= 1.324819D-01 Symmetry=a1 + MO Center= 1.9D-16, 5.2D-15, -3.0D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.980927 1 Na s 10 -1.705343 1 Na s - 9 -0.421383 1 Na pz 13 0.369548 1 Na pz - 66 0.132904 5 C s 76 -0.095739 6 H s - 78 -0.095739 7 H s 5 0.075315 1 Na pz + 6 1.980935 1 Na s 10 -1.705352 1 Na s + 9 -0.421363 1 Na pz 13 0.369540 1 Na pz + 66 0.132901 5 C s 76 -0.095744 6 H s + 78 -0.095744 7 H s 5 0.075311 1 Na pz 23 0.074942 2 O pz 37 0.074942 3 O pz - - Vector 28 Occ=0.000000D+00 E= 1.500304D-01 Symmetry=a1 - MO Center= -4.5D-16, 2.5D-15, 2.4D+00, r^2= 4.6D+00 + + Vector 28 Occ=0.000000D+00 E= 1.500296D-01 Symmetry=a1 + MO Center= -8.8D-17, -1.2D-16, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.822446 5 C s 76 -1.406568 6 H s - 78 -1.406568 7 H s 69 0.689190 5 C pz - 10 0.381972 1 Na s 13 0.252652 1 Na pz - 65 0.245503 5 C pz 6 -0.233386 1 Na s - 62 0.175373 5 C s 61 -0.121266 5 C s - - Vector 29 Occ=0.000000D+00 E= 1.678634D-01 Symmetry=b2 - MO Center= -4.8D-16, -5.1D-15, 9.4D-01, r^2= 9.5D+00 + 66 1.822425 5 C s 76 -1.406559 6 H s + 78 -1.406559 7 H s 69 0.689190 5 C pz + 10 0.381981 1 Na s 13 0.252654 1 Na pz + 65 0.245505 5 C pz 6 -0.233402 1 Na s + 62 0.175372 5 C s 61 -0.121266 5 C s + + Vector 29 Occ=0.000000D+00 E= 1.678640D-01 Symmetry=b2 + MO Center= 2.7D-17, -5.5D-15, 9.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.267985 6 H s 78 -1.267985 7 H s - 68 1.154024 5 C py 8 0.852219 1 Na py - 12 -0.485390 1 Na py 64 0.332910 5 C py - 54 -0.151491 4 C py 4 -0.134500 1 Na py - 50 0.106007 4 C py 24 0.066715 2 O s - - Vector 30 Occ=0.000000D+00 E= 1.771614D-01 Symmetry=b1 - MO Center= 4.0D-15, 1.4D-15, -2.0D+00, r^2= 7.8D+00 + 76 1.267964 6 H s 78 -1.267964 7 H s + 68 1.154011 5 C py 8 0.852248 1 Na py + 12 -0.485407 1 Na py 64 0.332906 5 C py + 54 -0.151505 4 C py 4 -0.134505 1 Na py + 50 0.105996 4 C py 24 0.066703 2 O s + + Vector 30 Occ=0.000000D+00 E= 1.771613D-01 Symmetry=b1 + MO Center= 6.9D-16, 1.1D-15, -2.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.380583 1 Na px 11 -0.862090 1 Na px - 3 -0.222574 1 Na px 25 -0.092605 2 O px - 39 -0.092605 3 O px 21 -0.089623 2 O px - 35 -0.089623 3 O px 53 0.060170 4 C px - 63 0.040645 5 C px 49 0.027858 4 C px - - Vector 31 Occ=0.000000D+00 E= 1.993743D-01 Symmetry=b2 - MO Center= -2.2D-16, 6.7D-16, -4.9D-01, r^2= 1.1D+01 + 7 1.380580 1 Na px 11 -0.862089 1 Na px + 3 -0.222573 1 Na px 25 -0.092607 2 O px + 39 -0.092607 3 O px 21 -0.089625 2 O px + 35 -0.089625 3 O px 53 0.060185 4 C px + 63 0.040641 5 C px 49 0.027867 4 C px + + Vector 31 Occ=0.000000D+00 E= 1.993735D-01 Symmetry=b2 + MO Center= 1.4D-17, -2.3D-16, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.164463 1 Na py 76 -1.027274 6 H s - 78 1.027274 7 H s 68 -0.910250 5 C py - 12 -0.698725 1 Na py 64 -0.274162 5 C py - 4 -0.176157 1 Na py 54 0.169991 4 C py - 24 0.163073 2 O s 38 -0.163073 3 O s - - Vector 32 Occ=0.000000D+00 E= 2.324780D-01 Symmetry=a1 - MO Center= -6.0D-16, -1.8D-14, -1.0D+00, r^2= 8.1D+00 + 8 1.164436 1 Na py 76 -1.027308 6 H s + 78 1.027308 7 H s 68 -0.910287 5 C py + 12 -0.698715 1 Na py 64 -0.274172 5 C py + 4 -0.176154 1 Na py 54 0.170007 4 C py + 24 0.163074 2 O s 38 -0.163074 3 O s + + Vector 32 Occ=0.000000D+00 E= 2.324775D-01 Symmetry=a1 + MO Center= -6.9D-16, -6.2D-15, -1.0D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.482581 1 Na pz 52 1.275725 4 C s - 66 -1.193672 5 C s 69 0.895208 5 C pz - 6 0.883505 1 Na s 55 0.853907 4 C pz - 13 -0.732214 1 Na pz 10 -0.501833 1 Na s - 24 -0.332501 2 O s 38 -0.332501 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.801189D-01 Symmetry=a1 - MO Center= -3.3D-16, 1.8D-15, 9.5D-01, r^2= 5.3D+00 + 9 1.482602 1 Na pz 52 1.275580 4 C s + 66 -1.193599 5 C s 69 0.895127 5 C pz + 6 0.883477 1 Na s 55 0.853859 4 C pz + 13 -0.732223 1 Na pz 10 -0.501808 1 Na s + 24 -0.332469 2 O s 38 -0.332469 3 O s + + Vector 33 Occ=0.000000D+00 E= 2.801215D-01 Symmetry=a1 + MO Center= 2.6D-16, 4.3D-16, 9.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.915691 4 C s 69 1.927022 5 C pz - 66 -1.524587 5 C s 55 1.146568 4 C pz - 9 -0.656778 1 Na pz 6 -0.384540 1 Na s - 76 -0.363958 6 H s 78 -0.363958 7 H s - 27 -0.355369 2 O pz 41 -0.355369 3 O pz - - Vector 34 Occ=0.000000D+00 E= 3.713813D-01 Symmetry=a1 - MO Center= -3.3D-15, -1.0D-13, -4.5D-02, r^2= 3.7D+00 + 52 2.915755 4 C s 69 1.927112 5 C pz + 66 -1.524724 5 C s 55 1.146692 4 C pz + 9 -0.656687 1 Na pz 6 -0.384477 1 Na s + 76 -0.363940 6 H s 78 -0.363940 7 H s + 27 -0.355372 2 O pz 41 -0.355372 3 O pz + + Vector 34 Occ=0.000000D+00 E= 3.713909D-01 Symmetry=a1 + MO Center= -1.1D-16, -2.5D-14, -4.6D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.941388 4 C pz 52 -1.421952 4 C s - 24 1.034275 2 O s 38 1.034275 3 O s - 66 -1.033895 5 C s 69 1.001293 5 C pz - 26 0.764590 2 O py 40 -0.764590 3 O py - 51 0.417288 4 C pz 10 0.303242 1 Na s - - Vector 35 Occ=0.000000D+00 E= 3.828090D-01 Symmetry=b2 - MO Center= 2.5D-18, 1.1D-13, 6.0D-01, r^2= 4.7D+00 + 55 1.941350 4 C pz 52 -1.422247 4 C s + 24 1.034357 2 O s 38 1.034357 3 O s + 66 -1.033800 5 C s 69 1.001147 5 C pz + 26 0.764609 2 O py 40 -0.764609 3 O py + 51 0.417230 4 C pz 10 0.303247 1 Na s + + Vector 35 Occ=0.000000D+00 E= 3.828130D-01 Symmetry=b2 + MO Center= -8.6D-18, 4.1D-14, 6.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.584123 4 C py 24 1.553408 2 O s - 38 -1.553408 3 O s 68 -0.989351 5 C py - 76 -0.774517 6 H s 78 0.774517 7 H s - 26 0.495883 2 O py 40 0.495883 3 O py - 27 0.465689 2 O pz 41 -0.465689 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.133188D-01 Symmetry=a2 - MO Center= 8.5D-16, 5.6D-16, -2.0D+00, r^2= 2.8D+00 + 54 2.584185 4 C py 24 1.553460 2 O s + 38 -1.553460 3 O s 68 -0.989343 5 C py + 76 -0.774490 6 H s 78 0.774490 7 H s + 26 0.495877 2 O py 40 0.495877 3 O py + 27 0.465693 2 O pz 41 -0.465693 3 O pz + + Vector 36 Occ=0.000000D+00 E= 4.133182D-01 Symmetry=a2 + MO Center= -1.5D-16, 7.0D-16, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.996770 1 Na d -2 21 0.094499 2 O px - 35 -0.094499 3 O px - - Vector 37 Occ=0.000000D+00 E= 4.168352D-01 Symmetry=b1 - MO Center= 7.0D-16, 2.6D-15, -1.8D+00, r^2= 3.1D+00 + 14 0.996769 1 Na d -2 21 0.094496 2 O px + 35 -0.094496 3 O px + + Vector 37 Occ=0.000000D+00 E= 4.168338D-01 Symmetry=b1 + MO Center= -1.2D-15, 2.1D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.961784 1 Na d 1 53 -0.249402 4 C px - 49 0.219801 4 C px 21 0.137679 2 O px - 35 0.137679 3 O px 25 0.095773 2 O px - 39 0.095773 3 O px 67 0.074080 5 C px - 63 -0.035176 5 C px 31 -0.029230 2 O d 1 - - Vector 38 Occ=0.000000D+00 E= 4.200432D-01 Symmetry=a1 - MO Center= -1.4D-16, -5.1D-15, -1.6D+00, r^2= 4.1D+00 + 17 0.961781 1 Na d 1 53 -0.249414 4 C px + 49 0.219798 4 C px 21 0.137680 2 O px + 35 0.137680 3 O px 25 0.095770 2 O px + 39 0.095770 3 O px 67 0.074085 5 C px + 63 -0.035174 5 C px 31 -0.029230 2 O d 1 + + Vector 38 Occ=0.000000D+00 E= 4.200438D-01 Symmetry=a1 + MO Center= 2.0D-15, -9.9D-15, -1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.922908 1 Na d 2 55 0.726411 4 C pz - 69 0.679803 5 C pz 66 -0.535634 5 C s - 24 0.324860 2 O s 38 0.324860 3 O s - 51 0.253846 4 C pz 26 0.244544 2 O py - 40 -0.244544 3 O py 16 0.242300 1 Na d 0 - - Vector 39 Occ=0.000000D+00 E= 5.370618D-01 Symmetry=b2 - MO Center= -1.9D-16, -2.2D-14, -1.5D+00, r^2= 4.3D+00 + 18 0.922895 1 Na d 2 55 0.726571 4 C pz + 69 0.679850 5 C pz 66 -0.535694 5 C s + 24 0.324979 2 O s 38 0.324979 3 O s + 51 0.253874 4 C pz 26 0.244626 2 O py + 40 -0.244626 3 O py 16 0.242267 1 Na d 0 + + Vector 39 Occ=0.000000D+00 E= 5.370573D-01 Symmetry=b2 + MO Center= 1.4D-16, -2.2D-14, -1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.155649 1 Na d -1 54 -1.022290 4 C py - 8 0.406667 1 Na py 27 -0.405071 2 O pz - 41 0.405071 3 O pz 24 -0.270752 2 O s - 38 0.270752 3 O s 23 -0.246387 2 O pz - 37 0.246387 3 O pz 76 0.229653 6 H s - - Vector 40 Occ=0.000000D+00 E= 5.384195D-01 Symmetry=b1 - MO Center= -5.8D-16, 1.9D-17, 1.9D+00, r^2= 2.5D+00 + 15 1.155625 1 Na d -1 54 -1.022464 4 C py + 8 0.406631 1 Na py 27 -0.405076 2 O pz + 41 0.405076 3 O pz 24 -0.270868 2 O s + 38 0.270868 3 O s 23 -0.246384 2 O pz + 37 0.246384 3 O pz 76 0.229665 6 H s + + Vector 40 Occ=0.000000D+00 E= 5.384200D-01 Symmetry=b1 + MO Center= 1.2D-16, 1.8D-17, 1.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 -1.015280 5 C px 63 0.981196 5 C px - 49 0.362620 4 C px 53 -0.244289 4 C px - 11 0.148290 1 Na px 17 -0.089723 1 Na d 1 + 67 -1.015276 5 C px 63 0.981194 5 C px + 49 0.362623 4 C px 53 -0.244296 4 C px + 11 0.148288 1 Na px 17 -0.089725 1 Na d 1 7 -0.062391 1 Na px 21 0.048578 2 O px 35 0.048578 3 O px 73 0.027934 5 C d 1 - - Vector 41 Occ=0.000000D+00 E= 5.611513D-01 Symmetry=a1 - MO Center= -4.2D-17, 3.3D-14, -1.0D+00, r^2= 4.7D+00 + + Vector 41 Occ=0.000000D+00 E= 5.611486D-01 Symmetry=a1 + MO Center= -1.6D-16, 3.3D-14, -1.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.087761 1 Na d 0 9 0.949904 1 Na pz - 69 0.820891 5 C pz 6 0.720860 1 Na s - 55 0.569439 4 C pz 48 -0.407467 4 C s - 18 -0.361761 1 Na d 2 52 0.303351 4 C s - 66 -0.294047 5 C s 27 0.290041 2 O pz - - Vector 42 Occ=0.000000D+00 E= 5.843491D-01 Symmetry=a1 - MO Center= 9.2D-16, 6.0D-15, 1.7D+00, r^2= 2.9D+00 + 16 1.087767 1 Na d 0 9 0.949865 1 Na pz + 69 0.820765 5 C pz 6 0.720801 1 Na s + 55 0.569394 4 C pz 48 -0.407439 4 C s + 18 -0.361744 1 Na d 2 52 0.303121 4 C s + 66 -0.294003 5 C s 27 0.290054 2 O pz + + Vector 42 Occ=0.000000D+00 E= 5.843510D-01 Symmetry=a1 + MO Center= -1.1D-16, 6.1D-15, 1.7D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.434464 5 C pz 52 1.073736 4 C s - 65 -0.820375 5 C pz 51 -0.596649 4 C pz - 55 0.585213 4 C pz 75 -0.301774 6 H s - 77 -0.301774 7 H s 16 -0.232429 1 Na d 0 - 66 -0.196874 5 C s 76 -0.137550 6 H s - - Vector 43 Occ=0.000000D+00 E= 6.424603D-01 Symmetry=b2 - MO Center= -9.9D-17, 1.8D-14, 6.2D-01, r^2= 1.7D+00 + 69 1.434500 5 C pz 52 1.073896 4 C s + 65 -0.820380 5 C pz 51 -0.596651 4 C pz + 55 0.585214 4 C pz 75 -0.301794 6 H s + 77 -0.301794 7 H s 16 -0.232350 1 Na d 0 + 66 -0.196873 5 C s 76 -0.137544 6 H s + + Vector 43 Occ=0.000000D+00 E= 6.424747D-01 Symmetry=b2 + MO Center= -7.1D-17, 2.0D-14, 6.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.201372 4 C py 50 -1.047349 4 C py - 24 0.436185 2 O s 38 -0.436185 3 O s - 22 -0.252226 2 O py 36 -0.252226 3 O py - 68 0.246488 5 C py 76 0.214473 6 H s - 78 -0.214473 7 H s 57 -0.131710 4 C d -1 - - Vector 44 Occ=0.000000D+00 E= 6.641678D-01 Symmetry=b1 - MO Center= 2.9D-15, -5.0D-16, 7.7D-01, r^2= 3.3D+00 + 54 1.201260 4 C py 50 -1.047360 4 C py + 24 0.436135 2 O s 38 -0.436135 3 O s + 22 -0.252228 2 O py 36 -0.252228 3 O py + 68 0.246505 5 C py 76 0.214506 6 H s + 78 -0.214506 7 H s 57 -0.131720 4 C d -1 + + Vector 44 Occ=0.000000D+00 E= 6.641657D-01 Symmetry=b1 + MO Center= -3.3D-16, -3.3D-16, 7.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.649187 4 C px 49 -0.916023 4 C px - 67 -0.901257 5 C px 63 0.380428 5 C px - 17 0.372276 1 Na d 1 25 -0.205018 2 O px - 39 -0.205018 3 O px 7 -0.168460 1 Na px - 28 -0.050296 2 O d -2 42 0.050296 3 O d -2 - - Vector 45 Occ=0.000000D+00 E= 6.866637D-01 Symmetry=a1 - MO Center= -2.9D-15, -2.2D-14, 1.3D+00, r^2= 3.2D+00 + 53 1.649185 4 C px 49 -0.916017 4 C px + 67 -0.901261 5 C px 63 0.380432 5 C px + 17 0.372272 1 Na d 1 25 -0.205022 2 O px + 39 -0.205022 3 O px 7 -0.168453 1 Na px + 28 -0.050297 2 O d -2 42 0.050297 3 O d -2 + + Vector 45 Occ=0.000000D+00 E= 6.866664D-01 Symmetry=a1 + MO Center= 1.3D-16, -2.6D-14, 1.3D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.299370 4 C s 66 0.991024 5 C s - 48 -0.955848 4 C s 62 -0.919452 5 C s - 75 -0.426692 6 H s 77 -0.426692 7 H s - 65 0.320222 5 C pz 10 -0.274496 1 Na s - 16 -0.264282 1 Na d 0 13 -0.253795 1 Na pz - - Vector 46 Occ=0.000000D+00 E= 8.311850D-01 Symmetry=b2 - MO Center= 5.1D-17, 3.0D-15, 2.0D+00, r^2= 3.0D+00 + 52 1.299277 4 C s 66 0.991024 5 C s + 48 -0.955851 4 C s 62 -0.919445 5 C s + 75 -0.426689 6 H s 77 -0.426689 7 H s + 65 0.320243 5 C pz 10 -0.274488 1 Na s + 16 -0.264267 1 Na d 0 13 -0.253791 1 Na pz + + Vector 46 Occ=0.000000D+00 E= 8.311852D-01 Symmetry=b2 + MO Center= 1.0D-18, 4.0D-15, 2.0D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 3.593096 5 C py 54 -2.532629 4 C py - 76 1.979752 6 H s 78 -1.979752 7 H s - 64 -1.153733 5 C py 24 -1.122268 2 O s - 38 1.122268 3 O s 27 -0.399529 2 O pz - 41 0.399529 3 O pz 26 -0.335001 2 O py - - Vector 47 Occ=0.000000D+00 E= 8.934032D-01 Symmetry=a1 - MO Center= 7.0D-16, 9.8D-14, 6.5D-01, r^2= 4.3D+00 + 68 3.593081 5 C py 54 -2.532608 4 C py + 76 1.979735 6 H s 78 -1.979735 7 H s + 64 -1.153734 5 C py 24 -1.122278 2 O s + 38 1.122278 3 O s 27 -0.399520 2 O pz + 41 0.399520 3 O pz 26 -0.334994 2 O py + + Vector 47 Occ=0.000000D+00 E= 8.933957D-01 Symmetry=a1 + MO Center= 1.5D-16, 1.1D-13, 6.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.612411 4 C s 55 -2.028705 4 C pz - 48 -1.187393 4 C s 9 -1.143754 1 Na pz - 24 -1.093128 2 O s 38 -1.093128 3 O s - 6 -0.922903 1 Na s 16 -0.751990 1 Na d 0 - 66 0.731552 5 C s 76 -0.645620 6 H s - - Vector 48 Occ=0.000000D+00 E= 9.347749D-01 Symmetry=a1 - MO Center= 9.9D-17, -3.4D-13, 1.5D+00, r^2= 4.7D+00 + 52 3.612371 4 C s 55 -2.028802 4 C pz + 48 -1.187370 4 C s 9 -1.143711 1 Na pz + 24 -1.093190 2 O s 38 -1.093190 3 O s + 6 -0.922853 1 Na s 16 -0.751980 1 Na d 0 + 66 0.731492 5 C s 76 -0.645560 6 H s + + Vector 48 Occ=0.000000D+00 E= 9.347731D-01 Symmetry=a1 + MO Center= 3.0D-18, -5.0D-15, 1.5D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 3.060525 4 C pz 69 1.361518 5 C pz - 62 -1.156718 5 C s 76 -1.134891 6 H s - 78 -1.134891 7 H s 9 0.957754 1 Na pz - 6 0.821421 1 Na s 24 0.685417 2 O s - 38 0.685417 3 O s 16 0.663431 1 Na d 0 - - Vector 49 Occ=0.000000D+00 E= 9.396450D-01 Symmetry=b2 - MO Center= 2.4D-17, 2.5D-13, 7.3D-01, r^2= 5.0D+00 + 55 3.060215 4 C pz 69 1.361429 5 C pz + 62 -1.156825 5 C s 76 -1.134956 6 H s + 78 -1.134956 7 H s 9 0.957579 1 Na pz + 6 0.821243 1 Na s 24 0.685413 2 O s + 38 0.685413 3 O s 16 0.663329 1 Na d 0 + + Vector 49 Occ=0.000000D+00 E= 9.396409D-01 Symmetry=b2 + MO Center= 5.9D-16, -2.9D-13, 7.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.778975 4 C py 26 0.916344 2 O py - 40 0.916344 3 O py 24 0.808172 2 O s - 38 -0.808172 3 O s 68 -0.698519 5 C py - 75 -0.539225 6 H s 77 0.539225 7 H s - 27 0.498787 2 O pz 41 -0.498787 3 O pz - - Vector 50 Occ=0.000000D+00 E= 9.567009D-01 Symmetry=a1 - MO Center= -1.1D-16, 6.1D-15, 3.6D-02, r^2= 4.2D+00 + 54 1.778941 4 C py 26 0.916356 2 O py + 40 0.916356 3 O py 24 0.808201 2 O s + 38 -0.808201 3 O s 68 -0.698474 5 C py + 75 -0.539221 6 H s 77 0.539221 7 H s + 27 0.498794 2 O pz 41 -0.498794 3 O pz + + Vector 50 Occ=0.000000D+00 E= 9.567015D-01 Symmetry=a1 + MO Center= -2.4D-17, 2.2D-13, 3.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.426162 4 C s 66 -2.109304 5 C s - 26 -1.029168 2 O py 40 1.029168 3 O py - 55 0.833637 4 C pz 69 0.632961 5 C pz - 62 0.613805 5 C s 22 0.575691 2 O py - 36 -0.575691 3 O py 6 0.433415 1 Na s - - Vector 51 Occ=0.000000D+00 E= 9.834783D-01 Symmetry=a2 - MO Center= -2.1D-17, -8.2D-16, -1.4D-02, r^2= 2.7D+00 + 52 2.426078 4 C s 66 -2.109134 5 C s + 26 -1.029148 2 O py 40 1.029148 3 O py + 55 0.833870 4 C pz 69 0.633060 5 C pz + 62 0.613648 5 C s 22 0.575692 2 O py + 36 -0.575692 3 O py 6 0.433470 1 Na s + + Vector 51 Occ=0.000000D+00 E= 9.834791D-01 Symmetry=a2 + MO Center= -1.3D-15, -2.0D-14, -1.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.803255 2 O px 39 -0.803255 3 O px - 21 -0.676837 2 O px 35 0.676837 3 O px - 14 0.215122 1 Na d -2 70 -0.050771 5 C d -2 - 28 -0.031443 2 O d -2 42 -0.031443 3 O d -2 - - Vector 52 Occ=0.000000D+00 E= 1.082279D+00 Symmetry=b2 - MO Center= -1.4D-16, 8.3D-15, 9.0D-01, r^2= 3.7D+00 + 25 0.803259 2 O px 39 -0.803259 3 O px + 21 -0.676836 2 O px 35 0.676836 3 O px + 14 0.215116 1 Na d -2 70 -0.050771 5 C d -2 + 28 -0.031446 2 O d -2 42 -0.031446 3 O d -2 + + Vector 52 Occ=0.000000D+00 E= 1.082280D+00 Symmetry=b2 + MO Center= 5.2D-16, 1.5D-13, 9.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.359144 4 C py 68 -1.733140 5 C py - 24 0.905024 2 O s 38 -0.905024 3 O s - 75 -0.612087 6 H s 77 0.612087 7 H s - 26 -0.471099 2 O py 40 -0.471099 3 O py - 22 0.406464 2 O py 36 0.406464 3 O py - - Vector 53 Occ=0.000000D+00 E= 1.093156D+00 Symmetry=a1 - MO Center= 4.5D-15, -1.8D-14, 1.2D+00, r^2= 3.9D+00 + 54 2.359176 4 C py 68 -1.733158 5 C py + 24 0.905044 2 O s 38 -0.905044 3 O s + 75 -0.612095 6 H s 77 0.612095 7 H s + 26 -0.471102 2 O py 40 -0.471102 3 O py + 22 0.406459 2 O py 36 0.406459 3 O py + + Vector 53 Occ=0.000000D+00 E= 1.093161D+00 Symmetry=a1 + MO Center= -1.0D-16, -1.8D-13, 1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 6.453439 5 C s 55 -4.905705 4 C pz - 52 -3.253416 4 C s 69 -1.959563 5 C pz - 62 -1.465201 5 C s 48 1.048553 4 C s - 9 -0.849792 1 Na pz 6 -0.780014 1 Na s - 26 -0.702188 2 O py 40 0.702188 3 O py - - Vector 54 Occ=0.000000D+00 E= 1.109205D+00 Symmetry=b1 - MO Center= -1.9D-15, -1.1D-15, -2.4D-02, r^2= 3.1D+00 + 66 6.453491 5 C s 55 -4.905783 4 C pz + 52 -3.253570 4 C s 69 -1.959599 5 C pz + 62 -1.465186 5 C s 48 1.048579 4 C s + 9 -0.849759 1 Na pz 6 -0.779970 1 Na s + 26 -0.702164 2 O py 40 0.702164 3 O py + + Vector 54 Occ=0.000000D+00 E= 1.109207D+00 Symmetry=b1 + MO Center= 7.9D-17, 2.0D-14, -2.4D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.058682 2 O px 39 1.058682 3 O px - 53 -0.825026 4 C px 21 -0.662192 2 O px - 35 -0.662192 3 O px 17 0.262207 1 Na d 1 - 7 -0.198824 1 Na px 67 0.146336 5 C px - 49 0.111615 4 C px 73 -0.065402 5 C d 1 - - Vector 55 Occ=0.000000D+00 E= 1.178690D+00 Symmetry=a1 - MO Center= 7.0D-18, -2.0D-14, 1.9D-01, r^2= 3.5D+00 + 25 1.058690 2 O px 39 1.058690 3 O px + 53 -0.825057 4 C px 21 -0.662192 2 O px + 35 -0.662192 3 O px 17 0.262205 1 Na d 1 + 7 -0.198818 1 Na px 67 0.146344 5 C px + 49 0.111619 4 C px 73 -0.065403 5 C d 1 + + Vector 55 Occ=0.000000D+00 E= 1.178692D+00 Symmetry=a1 + MO Center= 8.0D-18, -2.5D-14, 1.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.840346 4 C s 27 -1.247650 2 O pz - 41 -1.247650 3 O pz 6 -0.887855 1 Na s - 9 -0.852196 1 Na pz 24 -0.699394 2 O s - 38 -0.699394 3 O s 23 0.603698 2 O pz - 37 0.603698 3 O pz 55 -0.534062 4 C pz - - Vector 56 Occ=0.000000D+00 E= 1.326145D+00 Symmetry=b2 - MO Center= -1.3D-17, 2.0D-14, -1.2D-01, r^2= 3.8D+00 + 52 1.840220 4 C s 27 -1.247640 2 O pz + 41 -1.247640 3 O pz 6 -0.887890 1 Na s + 9 -0.852253 1 Na pz 24 -0.699470 2 O s + 38 -0.699470 3 O s 23 0.603694 2 O pz + 37 0.603694 3 O pz 55 -0.534343 4 C pz + + Vector 56 Occ=0.000000D+00 E= 1.326147D+00 Symmetry=b2 + MO Center= -6.7D-17, 2.0D-14, -1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.415359 2 O pz 41 -1.415359 3 O pz - 54 1.157290 4 C py 8 -0.699385 1 Na py - 15 -0.669313 1 Na d -1 23 -0.650812 2 O pz - 37 0.650812 3 O pz 68 0.592888 5 C py - 24 0.434240 2 O s 38 -0.434240 3 O s - - Vector 57 Occ=0.000000D+00 E= 1.375150D+00 Symmetry=b1 - MO Center= 3.5D-17, 7.0D-14, 9.8D-01, r^2= 1.6D+00 + 27 1.415336 2 O pz 41 -1.415336 3 O pz + 54 1.157206 4 C py 8 -0.699347 1 Na py + 15 -0.669295 1 Na d -1 23 -0.650812 2 O pz + 37 0.650812 3 O pz 68 0.592951 5 C py + 24 0.434229 2 O s 38 -0.434229 3 O s + + Vector 57 Occ=0.000000D+00 E= 1.375152D+00 Symmetry=b1 + MO Center= 4.5D-17, 7.1D-14, 9.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.605834 4 C d 1 73 -0.536436 5 C d 1 - 53 0.292184 4 C px 28 0.226777 2 O d -2 - 42 -0.226777 3 O d -2 25 -0.127284 2 O px - 39 -0.127284 3 O px 17 0.118576 1 Na d 1 - 63 0.114903 5 C px 49 -0.099952 4 C px - - Vector 58 Occ=0.000000D+00 E= 1.441677D+00 Symmetry=a2 - MO Center= 2.7D-17, -1.0D-14, 4.2D-01, r^2= 1.6D+00 + 59 0.605834 4 C d 1 73 -0.536433 5 C d 1 + 53 0.292196 4 C px 28 0.226778 2 O d -2 + 42 -0.226778 3 O d -2 25 -0.127293 2 O px + 39 -0.127293 3 O px 17 0.118570 1 Na d 1 + 63 0.114901 5 C px 49 -0.099956 4 C px + + Vector 58 Occ=0.000000D+00 E= 1.441683D+00 Symmetry=a2 + MO Center= 1.6D-16, -1.1D-14, 4.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 0.595158 4 C d -2 28 -0.285204 2 O d -2 - 42 -0.285204 3 O d -2 70 0.279859 5 C d -2 - 31 0.256628 2 O d 1 45 -0.256628 3 O d 1 - 25 0.140424 2 O px 39 -0.140424 3 O px - 14 0.084702 1 Na d -2 21 0.048612 2 O px - - Vector 59 Occ=0.000000D+00 E= 1.652541D+00 Symmetry=a2 - MO Center= 1.3D-16, 6.2D-15, 1.9D+00, r^2= 1.0D+00 + 56 0.595154 4 C d -2 28 -0.285197 2 O d -2 + 42 -0.285197 3 O d -2 70 0.279866 5 C d -2 + 31 0.256633 2 O d 1 45 -0.256633 3 O d 1 + 25 0.140414 2 O px 39 -0.140414 3 O px + 14 0.084698 1 Na d -2 21 0.048624 2 O px + + Vector 59 Occ=0.000000D+00 E= 1.652543D+00 Symmetry=a2 + MO Center= 6.5D-17, 6.1D-15, 1.9D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.953778 5 C d -2 28 0.140521 2 O d -2 - 42 0.140521 3 O d -2 56 -0.115282 4 C d -2 - 31 -0.102506 2 O d 1 45 0.102506 3 O d 1 - 21 -0.057960 2 O px 35 0.057960 3 O px - 25 0.039209 2 O px 39 -0.039209 3 O px - - Vector 60 Occ=0.000000D+00 E= 1.728385D+00 Symmetry=a1 - MO Center= 1.2D-16, -3.5D-14, -1.3D-01, r^2= 2.9D+00 + 70 0.953777 5 C d -2 28 0.140520 2 O d -2 + 42 0.140520 3 O d -2 56 -0.115285 4 C d -2 + 31 -0.102510 2 O d 1 45 0.102510 3 O d 1 + 21 -0.057963 2 O px 35 0.057963 3 O px + 25 0.039212 2 O px 39 -0.039212 3 O px + + Vector 60 Occ=0.000000D+00 E= 1.728387D+00 Symmetry=a1 + MO Center= 1.4D-16, -2.4D-14, -1.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.376754 2 O s 38 2.376754 3 O s - 55 1.609761 4 C pz 20 -1.074780 2 O s - 34 -1.074780 3 O s 26 0.878853 2 O py - 40 -0.878853 3 O py 9 -0.869200 1 Na pz - 6 -0.818481 1 Na s 52 -0.758211 4 C s - - Vector 61 Occ=0.000000D+00 E= 1.769082D+00 Symmetry=a1 - MO Center= 3.0D-17, 7.4D-14, 6.2D-01, r^2= 2.0D+00 + 24 2.376630 2 O s 38 2.376630 3 O s + 55 1.609984 4 C pz 20 -1.074694 2 O s + 34 -1.074694 3 O s 26 0.878813 2 O py + 40 -0.878813 3 O py 9 -0.869149 1 Na pz + 6 -0.818419 1 Na s 52 -0.757892 4 C s + + Vector 61 Occ=0.000000D+00 E= 1.769085D+00 Symmetry=a1 + MO Center= -2.3D-17, 6.4D-14, 6.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.632782 4 C s 66 -1.125283 5 C s - 24 -1.115026 2 O s 38 -1.115026 3 O s - 55 0.738266 4 C pz 48 -0.588319 4 C s - 20 0.545782 2 O s 34 0.545782 3 O s - 27 -0.405814 2 O pz 41 -0.405814 3 O pz - - Vector 62 Occ=0.000000D+00 E= 1.833189D+00 Symmetry=b2 - MO Center= 2.2D-17, 2.0D-13, 1.5D-01, r^2= 2.0D+00 + 52 2.633023 4 C s 66 -1.125162 5 C s + 24 -1.115482 2 O s 38 -1.115482 3 O s + 55 0.737920 4 C pz 48 -0.588243 4 C s + 20 0.545964 2 O s 34 0.545964 3 O s + 27 -0.405753 2 O pz 41 -0.405753 3 O pz + + Vector 62 Occ=0.000000D+00 E= 1.833198D+00 Symmetry=b2 + MO Center= 1.0D-16, 2.1D-13, 1.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.558487 2 O d 0 44 -0.558487 3 O d 0 - 68 0.495231 5 C py 57 -0.477054 4 C d -1 - 24 0.340454 2 O s 38 -0.340454 3 O s - 22 0.275743 2 O py 36 0.275743 3 O py - 15 0.260767 1 Na d -1 8 0.226263 1 Na py - - Vector 63 Occ=0.000000D+00 E= 1.856865D+00 Symmetry=a2 - MO Center= 7.7D-16, 2.1D-11, -4.0D-02, r^2= 1.9D+00 + 30 0.558488 2 O d 0 44 -0.558488 3 O d 0 + 68 0.494986 5 C py 57 -0.477072 4 C d -1 + 24 0.340986 2 O s 38 -0.340986 3 O s + 22 0.275724 2 O py 36 0.275724 3 O py + 15 0.260806 1 Na d -1 8 0.226283 1 Na py + + Vector 63 Occ=0.000000D+00 E= 1.856866D+00 Symmetry=a2 + MO Center= 8.7D-16, 2.1D-11, -4.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.546772 2 O d 1 45 -0.546772 3 O d 1 - 28 0.453293 2 O d -2 42 0.453293 3 O d -2 - 14 0.112903 1 Na d -2 25 0.079491 2 O px - 39 -0.079491 3 O px 21 -0.052430 2 O px - 35 0.052430 3 O px - - Vector 64 Occ=0.000000D+00 E= 1.858778D+00 Symmetry=b1 - MO Center= -1.8D-17, -2.1D-11, 3.0D-01, r^2= 2.4D+00 + 31 0.546766 2 O d 1 45 -0.546766 3 O d 1 + 28 0.453299 2 O d -2 42 0.453299 3 O d -2 + 14 0.112896 1 Na d -2 25 0.079492 2 O px + 39 -0.079492 3 O px 21 -0.052432 2 O px + 35 0.052432 3 O px + + Vector 64 Occ=0.000000D+00 E= 1.858773D+00 Symmetry=b1 + MO Center= -2.3D-17, -2.1D-11, 3.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.594491 2 O d 1 45 0.594491 3 O d 1 - 73 0.439268 5 C d 1 28 0.238721 2 O d -2 - 42 -0.238721 3 O d -2 17 0.190203 1 Na d 1 - 67 0.144486 5 C px 59 0.142941 4 C d 1 - 53 -0.130496 4 C px 7 -0.125207 1 Na px - - Vector 65 Occ=0.000000D+00 E= 1.896774D+00 Symmetry=b2 - MO Center= -7.7D-16, 3.9D-14, 8.0D-02, r^2= 2.5D+00 + 31 0.594486 2 O d 1 45 0.594486 3 O d 1 + 73 0.439284 5 C d 1 28 0.238718 2 O d -2 + 42 -0.238718 3 O d -2 17 0.190195 1 Na d 1 + 67 0.144493 5 C px 59 0.142936 4 C d 1 + 53 -0.130509 4 C px 7 -0.125200 1 Na px + + Vector 65 Occ=0.000000D+00 E= 1.896787D+00 Symmetry=b2 + MO Center= -7.5D-16, 3.0D-14, 8.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 3.367918 4 C py 24 3.180628 2 O s - 38 -3.180628 3 O s 68 -1.535661 5 C py - 20 -1.134755 2 O s 34 1.134755 3 O s - 26 0.744208 2 O py 40 0.744208 3 O py - 76 -0.526258 6 H s 78 0.526258 7 H s - - Vector 66 Occ=0.000000D+00 E= 1.947026D+00 Symmetry=a1 - MO Center= 1.0D-16, -6.8D-14, 4.4D-01, r^2= 2.5D+00 + 54 3.368145 4 C py 24 3.180742 2 O s + 38 -3.180742 3 O s 68 -1.535834 5 C py + 20 -1.134779 2 O s 34 1.134779 3 O s + 26 0.744236 2 O py 40 0.744236 3 O py + 76 -0.526316 6 H s 78 0.526316 7 H s + + Vector 66 Occ=0.000000D+00 E= 1.947033D+00 Symmetry=a1 + MO Center= 9.2D-17, -7.7D-14, 4.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 2.318214 4 C pz 52 -1.808159 4 C s - 66 -1.055404 5 C s 24 1.043770 2 O s - 38 1.043770 3 O s 9 0.773837 1 Na pz - 6 0.715087 1 Na s 26 0.520882 2 O py + 55 2.318230 4 C pz 52 -1.808117 4 C s + 66 -1.055441 5 C s 24 1.043796 2 O s + 38 1.043796 3 O s 9 0.773815 1 Na pz + 6 0.715057 1 Na s 26 0.520882 2 O py 40 -0.520882 3 O py 60 0.496462 4 C d 2 - - Vector 67 Occ=0.000000D+00 E= 1.996070D+00 Symmetry=b2 - MO Center= 1.4D-17, 3.5D-14, 3.5D-01, r^2= 2.3D+00 + + Vector 67 Occ=0.000000D+00 E= 1.996080D+00 Symmetry=b2 + MO Center= 1.3D-17, 6.1D-14, 3.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.335389 4 C py 24 1.485338 2 O s - 38 -1.485338 3 O s 68 -0.931437 5 C py - 27 0.615270 2 O pz 41 -0.615270 3 O pz - 32 0.459452 2 O d 2 46 -0.459452 3 O d 2 - 71 0.427830 5 C d -1 57 -0.413173 4 C d -1 - - Vector 68 Occ=0.000000D+00 E= 2.038464D+00 Symmetry=a1 - MO Center= 7.7D-17, -2.1D-13, 1.2D+00, r^2= 2.4D+00 + 54 2.335172 4 C py 24 1.485171 2 O s + 38 -1.485171 3 O s 68 -0.931292 5 C py + 27 0.615240 2 O pz 41 -0.615240 3 O pz + 32 0.459443 2 O d 2 46 -0.459443 3 O d 2 + 71 0.427842 5 C d -1 57 -0.413177 4 C d -1 + + Vector 68 Occ=0.000000D+00 E= 2.038469D+00 Symmetry=a1 + MO Center= 9.9D-17, -2.2D-13, 1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.547004 5 C s 55 -0.823394 4 C pz - 74 -0.738568 5 C d 2 24 -0.533381 2 O s - 38 -0.533381 3 O s 69 -0.462930 5 C pz - 62 -0.451438 5 C s 75 -0.417185 6 H s - 77 -0.417185 7 H s 30 -0.324067 2 O d 0 - - Vector 69 Occ=0.000000D+00 E= 2.071554D+00 Symmetry=b1 - MO Center= 2.0D-17, -2.5D-14, 8.0D-01, r^2= 2.3D+00 + 66 1.547033 5 C s 55 -0.823378 4 C pz + 74 -0.738573 5 C d 2 24 -0.533365 2 O s + 38 -0.533365 3 O s 69 -0.462954 5 C pz + 62 -0.451452 5 C s 75 -0.417185 6 H s + 77 -0.417185 7 H s 30 -0.324069 2 O d 0 + + Vector 69 Occ=0.000000D+00 E= 2.071563D+00 Symmetry=b1 + MO Center= 2.7D-17, -2.5D-14, 8.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.673330 5 C d 1 53 -0.591695 4 C px - 31 -0.419102 2 O d 1 45 -0.419102 3 O d 1 - 28 0.393419 2 O d -2 42 -0.393419 3 O d -2 - 25 0.314240 2 O px 39 0.314240 3 O px - 67 0.271938 5 C px 49 -0.238273 4 C px - - Vector 70 Occ=0.000000D+00 E= 2.112744D+00 Symmetry=b2 - MO Center= -1.3D-17, 2.1D-14, 1.4D+00, r^2= 2.4D+00 + 73 0.673330 5 C d 1 53 -0.591693 4 C px + 31 -0.419108 2 O d 1 45 -0.419108 3 O d 1 + 28 0.393413 2 O d -2 42 -0.393413 3 O d -2 + 25 0.314244 2 O px 39 0.314244 3 O px + 67 0.271936 5 C px 49 -0.238287 4 C px + + Vector 70 Occ=0.000000D+00 E= 2.112748D+00 Symmetry=b2 + MO Center= -2.5D-17, 2.2D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.123092 4 C py 24 1.578602 2 O s - 38 -1.578602 3 O s 68 -1.354196 5 C py - 71 -0.758322 5 C d -1 75 -0.641356 6 H s - 77 0.641356 7 H s 20 -0.502577 2 O s - 34 0.502577 3 O s 27 0.478165 2 O pz - - Vector 71 Occ=0.000000D+00 E= 2.190050D+00 Symmetry=a1 - MO Center= 6.3D-17, -5.1D-14, 1.3D+00, r^2= 2.0D+00 + 54 2.123117 4 C py 24 1.578619 2 O s + 38 -1.578619 3 O s 68 -1.354200 5 C py + 71 -0.758328 5 C d -1 75 -0.641353 6 H s + 77 0.641353 7 H s 20 -0.502571 2 O s + 34 0.502571 3 O s 27 0.478179 2 O pz + + Vector 71 Occ=0.000000D+00 E= 2.190058D+00 Symmetry=a1 + MO Center= 5.8D-17, -4.5D-14, 1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.255874 4 C pz 69 0.754438 5 C pz - 66 -0.703164 5 C s 74 -0.588376 5 C d 2 - 72 -0.580099 5 C d 0 24 0.551732 2 O s - 38 0.551732 3 O s 60 0.505741 4 C d 2 - 48 0.355213 4 C s 51 0.338553 4 C pz - - Vector 72 Occ=0.000000D+00 E= 2.455482D+00 Symmetry=a1 - MO Center= 3.3D-16, -1.8D-15, 1.2D+00, r^2= 1.8D+00 + 55 1.255919 4 C pz 69 0.754456 5 C pz + 66 -0.703246 5 C s 74 -0.588357 5 C d 2 + 72 -0.580116 5 C d 0 24 0.551738 2 O s + 38 0.551738 3 O s 60 0.505740 4 C d 2 + 48 0.355171 4 C s 51 0.338585 4 C pz + + Vector 72 Occ=0.000000D+00 E= 2.455492D+00 Symmetry=a1 + MO Center= 3.3D-16, -4.1D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 3.045540 5 C s 52 -2.515994 4 C s - 55 -2.238191 4 C pz 69 -1.462485 5 C pz - 72 0.851269 5 C d 0 60 0.628409 4 C d 2 - 58 -0.524369 4 C d 0 48 0.442996 4 C s - 51 -0.386910 4 C pz 65 -0.355527 5 C pz - - Vector 73 Occ=0.000000D+00 E= 2.495305D+00 Symmetry=b1 - MO Center= -2.1D-16, -3.5D-14, 4.8D-01, r^2= 1.7D+00 + 66 3.045491 5 C s 52 -2.515996 4 C s + 55 -2.238145 4 C pz 69 -1.462462 5 C pz + 72 0.851262 5 C d 0 60 0.628436 4 C d 2 + 58 -0.524379 4 C d 0 48 0.442977 4 C s + 51 -0.386895 4 C pz 65 -0.355530 5 C pz + + Vector 73 Occ=0.000000D+00 E= 2.495322D+00 Symmetry=b1 + MO Center= -2.1D-16, -3.6D-14, 4.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.891592 4 C d 1 28 -0.595548 2 O d -2 - 42 0.595548 3 O d -2 73 0.423598 5 C d 1 - 25 -0.292862 2 O px 39 -0.292862 3 O px - 53 0.227475 4 C px 49 0.192115 4 C px - 17 -0.069375 1 Na d 1 7 0.060036 1 Na px - - Vector 74 Occ=0.000000D+00 E= 2.665789D+00 Symmetry=a2 - MO Center= 8.7D-17, -2.3D-15, 3.2D-01, r^2= 1.6D+00 + 59 0.891597 4 C d 1 28 -0.595561 2 O d -2 + 42 0.595561 3 O d -2 73 0.423586 5 C d 1 + 25 -0.292873 2 O px 39 -0.292873 3 O px + 53 0.227492 4 C px 49 0.192134 4 C px + 17 -0.069376 1 Na d 1 7 0.060035 1 Na px + + Vector 74 Occ=0.000000D+00 E= 2.665811D+00 Symmetry=a2 + MO Center= 7.1D-17, -1.8D-15, 3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 1.036863 4 C d -2 28 0.547829 2 O d -2 - 42 0.547829 3 O d -2 31 -0.422152 2 O d 1 - 45 0.422152 3 O d 1 25 0.252009 2 O px - 39 -0.252009 3 O px 70 -0.107302 5 C d -2 - - Vector 75 Occ=0.000000D+00 E= 2.809350D+00 Symmetry=b2 - MO Center= -1.3D-17, 9.3D-14, 5.4D-01, r^2= 2.1D+00 + 56 1.036881 4 C d -2 28 0.547835 2 O d -2 + 42 0.547835 3 O d -2 31 -0.422160 2 O d 1 + 45 0.422160 3 O d 1 25 0.252014 2 O px + 39 -0.252014 3 O px 70 -0.107300 5 C d -2 + + Vector 75 Occ=0.000000D+00 E= 2.809382D+00 Symmetry=b2 + MO Center= -2.1D-17, 7.5D-14, 5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.292519 2 O s 38 -2.292519 3 O s - 54 2.122673 4 C py 27 0.913771 2 O pz - 41 -0.913771 3 O pz 50 0.860973 4 C py - 20 -0.837471 2 O s 34 0.837471 3 O s - 26 0.816815 2 O py 40 0.816815 3 O py - - Vector 76 Occ=0.000000D+00 E= 2.939839D+00 Symmetry=a1 - MO Center= -7.4D-18, -4.4D-13, 1.7D-01, r^2= 2.2D+00 + 24 2.292590 2 O s 38 -2.292590 3 O s + 54 2.122697 4 C py 27 0.913788 2 O pz + 41 -0.913788 3 O pz 50 0.861002 4 C py + 20 -0.837492 2 O s 34 0.837492 3 O s + 26 0.816836 2 O py 40 0.816836 3 O py + + Vector 76 Occ=0.000000D+00 E= 2.939857D+00 Symmetry=a1 + MO Center= -3.7D-18, -3.7D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.603289 4 C s 24 2.494182 2 O s - 38 2.494182 3 O s 55 1.718566 4 C pz - 26 1.439285 2 O py 40 -1.439285 3 O py - 48 -1.373063 4 C s 32 -0.719969 2 O d 2 - 46 -0.719969 3 O d 2 20 -0.715206 2 O s - - Vector 77 Occ=0.000000D+00 E= 3.002293D+00 Symmetry=b2 - MO Center= 4.8D-17, 2.7D-13, 4.8D-01, r^2= 2.1D+00 + 52 -2.603309 4 C s 24 2.494274 2 O s + 38 2.494274 3 O s 55 1.718603 4 C pz + 26 1.439323 2 O py 40 -1.439323 3 O py + 48 -1.373209 4 C s 32 -0.719984 2 O d 2 + 46 -0.719984 3 O d 2 20 -0.715205 2 O s + + Vector 77 Occ=0.000000D+00 E= 3.002303D+00 Symmetry=b2 + MO Center= 6.0D-17, 2.3D-13, 4.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.882332 2 O s 38 -1.882332 3 O s - 54 1.513778 4 C py 57 -1.161801 4 C d -1 - 50 1.128134 4 C py 26 0.915320 2 O py - 40 0.915320 3 O py 32 -0.614251 2 O d 2 - 46 0.614251 3 O d 2 68 -0.574068 5 C py - - Vector 78 Occ=0.000000D+00 E= 3.114767D+00 Symmetry=a1 - MO Center= -3.1D-17, 4.8D-14, 3.7D-01, r^2= 1.8D+00 + 24 1.882309 2 O s 38 -1.882309 3 O s + 54 1.513693 4 C py 57 -1.161810 4 C d -1 + 50 1.128174 4 C py 26 0.915318 2 O py + 40 0.915318 3 O py 32 -0.614262 2 O d 2 + 46 0.614262 3 O d 2 68 -0.574022 5 C py + + Vector 78 Occ=0.000000D+00 E= 3.114795D+00 Symmetry=a1 + MO Center= -3.0D-17, 3.4D-14, 3.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.073926 4 C s 58 -0.998692 4 C d 0 - 60 -0.915767 4 C d 2 24 -0.778613 2 O s - 38 -0.778613 3 O s 29 -0.743237 2 O d -1 - 43 0.743237 3 O d -1 27 -0.625032 2 O pz - 41 -0.625032 3 O pz 48 0.599710 4 C s - - + 52 1.073804 4 C s 58 -0.998732 4 C d 0 + 60 -0.915760 4 C d 2 24 -0.778491 2 O s + 38 -0.778491 3 O s 29 -0.743230 2 O d -1 + 43 0.743230 3 O d -1 27 -0.625032 2 O pz + 41 -0.625032 3 O pz 48 0.599705 4 C s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-3.844498D+01 Symmetry=a1 - MO Center= -1.4D-23, -4.0D-22, -2.0D+00, r^2= 7.7D-03 + MO Center= -1.5D-23, -2.6D-21, -2.0D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997729 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909209D+01 Symmetry=b2 - MO Center= 1.0D-17, -1.1D-11, -3.7D-03, r^2= 1.3D+00 + MO Center= 1.4D-17, 1.7D-10, -3.7D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703723 2 O s 33 -0.703723 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909202D+01 Symmetry=a1 - MO Center= 9.3D-30, 1.1D-11, -3.7D-03, r^2= 1.3D+00 + MO Center= -4.3D-21, -1.7D-10, -3.7D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703687 2 O s 33 0.703687 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027676D+01 Symmetry=a1 - MO Center= 4.4D-20, -2.1D-17, 6.0D-01, r^2= 2.8D-02 + MO Center= 4.3D-20, -4.0D-18, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995122 4 C s 48 0.036702 4 C s - - Vector 5 Occ=1.000000D+00 E=-1.018196D+01 Symmetry=a1 - MO Center= 2.9D-21, -3.3D-18, 2.1D+00, r^2= 2.8D-02 + + Vector 5 Occ=1.000000D+00 E=-1.018195D+01 Symmetry=a1 + MO Center= 7.1D-21, 2.2D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.995207 5 C s 62 0.033876 5 C s - - Vector 6 Occ=1.000000D+00 E=-2.182367D+00 Symmetry=a1 - MO Center= -4.0D-18, -1.5D-20, -2.0D+00, r^2= 2.1D-01 + + Vector 6 Occ=1.000000D+00 E=-2.182368D+00 Symmetry=a1 + MO Center= 5.4D-18, 4.0D-19, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026783 1 Na s 1 -0.246127 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.115087D+00 Symmetry=b1 - MO Center= 1.6D-15, 4.1D-17, -2.0D+00, r^2= 2.4D-01 + + Vector 7 Occ=1.000000D+00 E=-1.115088D+00 Symmetry=b1 + MO Center= -3.5D-15, 5.0D-19, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.996055 1 Na px - - Vector 8 Occ=1.000000D+00 E=-1.115030D+00 Symmetry=a1 - MO Center= -1.6D-15, 9.3D-16, -2.0D+00, r^2= 3.3D-01 + + Vector 8 Occ=1.000000D+00 E=-1.115031D+00 Symmetry=a1 + MO Center= 3.3D-15, 4.5D-16, -2.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.984679 1 Na pz 24 0.039223 2 O s - 38 0.039223 3 O s 20 0.034186 2 O s - 34 0.034186 3 O s 48 0.027673 4 C s - - Vector 9 Occ=1.000000D+00 E=-1.114171D+00 Symmetry=b2 - MO Center= -5.5D-17, -6.8D-16, -2.0D+00, r^2= 2.4D-01 + 5 0.984680 1 Na pz 24 0.039222 2 O s + 38 0.039222 3 O s 20 0.034185 2 O s + 34 0.034185 3 O s 48 0.027673 4 C s + + Vector 9 Occ=1.000000D+00 E=-1.114172D+00 Symmetry=b2 + MO Center= -5.3D-29, -2.4D-16, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.995088 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.020203D+00 Symmetry=a1 - MO Center= -2.5D-17, 2.9D-15, 1.5D-01, r^2= 1.2D+00 + + Vector 10 Occ=1.000000D+00 E=-1.020209D+00 Symmetry=a1 + MO Center= 2.5D-17, 1.7D-14, 1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.278855 2 O s 34 0.278855 3 O s - 24 0.272883 2 O s 38 0.272883 3 O s - 48 0.259033 4 C s 5 -0.147462 1 Na pz - 47 -0.134438 4 C s 19 -0.129298 2 O s - 33 -0.129298 3 O s 22 0.099459 2 O py - - Vector 11 Occ=1.000000D+00 E=-9.282774D-01 Symmetry=b2 - MO Center= -2.0D-16, -3.2D-15, 1.5D-01, r^2= 1.4D+00 + 20 0.278854 2 O s 34 0.278854 3 O s + 24 0.272880 2 O s 38 0.272880 3 O s + 48 0.259035 4 C s 5 -0.147458 1 Na pz + 47 -0.134440 4 C s 19 -0.129298 2 O s + 33 -0.129298 3 O s 22 0.099460 2 O py + + Vector 11 Occ=1.000000D+00 E=-9.282811D-01 Symmetry=b2 + MO Center= -4.8D-16, -1.6D-14, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.335677 2 O s 38 -0.335677 3 O s - 20 0.329958 2 O s 34 -0.329958 3 O s - 50 -0.258551 4 C py 19 -0.151441 2 O s - 33 0.151441 3 O s 22 0.076584 2 O py - 36 0.076584 3 O py 23 0.051636 2 O pz - - Vector 12 Occ=1.000000D+00 E=-6.827230D-01 Symmetry=a1 - MO Center= 1.3D-16, -6.5D-16, 1.7D+00, r^2= 1.4D+00 + 24 0.335672 2 O s 38 -0.335672 3 O s + 20 0.329957 2 O s 34 -0.329957 3 O s + 50 -0.258559 4 C py 19 -0.151441 2 O s + 33 0.151441 3 O s 22 0.076586 2 O py + 36 0.076586 3 O py 23 0.051638 2 O pz + + Vector 12 Occ=1.000000D+00 E=-6.827203D-01 Symmetry=a1 + MO Center= -1.5D-18, -5.4D-16, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.356232 5 C s 66 0.309799 5 C s - 51 0.228720 4 C pz 61 -0.182315 5 C s - 48 0.141121 4 C s 75 0.126284 6 H s - 77 0.126284 7 H s 24 -0.119281 2 O s - 38 -0.119281 3 O s 52 0.106014 4 C s - - Vector 13 Occ=1.000000D+00 E=-5.030613D-01 Symmetry=a1 - MO Center= 5.4D-17, 7.7D-16, 1.2D+00, r^2= 2.8D+00 + 62 0.356231 5 C s 66 0.309800 5 C s + 51 0.228722 4 C pz 61 -0.182314 5 C s + 48 0.141119 4 C s 75 0.126284 6 H s + 77 0.126284 7 H s 24 -0.119278 2 O s + 38 -0.119278 3 O s 52 0.106012 4 C s + + Vector 13 Occ=1.000000D+00 E=-5.030581D-01 Symmetry=a1 + MO Center= -7.7D-18, 3.5D-15, 1.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 -0.291723 5 C pz 48 0.270742 4 C s - 52 0.228872 4 C s 24 -0.224970 2 O s + 65 -0.291721 5 C pz 48 0.270739 4 C s + 52 0.228867 4 C s 24 -0.224970 2 O s 38 -0.224970 3 O s 20 -0.144293 2 O s - 22 0.143892 2 O py 34 -0.144293 3 O s - 36 -0.143892 3 O py 75 -0.143025 6 H s - - Vector 14 Occ=1.000000D+00 E=-4.378659D-01 Symmetry=b2 - MO Center= -4.0D-16, -2.3D-14, 1.3D+00, r^2= 2.8D+00 + 22 0.143893 2 O py 34 -0.144293 3 O s + 36 -0.143893 3 O py 75 -0.143024 6 H s + + Vector 14 Occ=1.000000D+00 E=-4.378649D-01 Symmetry=b2 + MO Center= 3.4D-16, 6.4D-15, 1.3D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.351114 5 C py 50 0.229208 4 C py - 75 -0.181656 6 H s 77 0.181656 7 H s - 23 -0.174782 2 O pz 24 0.174025 2 O s - 37 0.174782 3 O pz 38 -0.174025 3 O s - 68 0.148875 5 C py 22 -0.132955 2 O py - - Vector 15 Occ=1.000000D+00 E=-4.307500D-01 Symmetry=a1 - MO Center= 4.9D-16, 3.0D-14, 5.8D-01, r^2= 2.4D+00 + 64 0.351108 5 C py 50 0.229211 4 C py + 75 -0.181654 6 H s 77 0.181654 7 H s + 23 -0.174786 2 O pz 24 0.174029 2 O s + 37 0.174786 3 O pz 38 -0.174029 3 O s + 68 0.148874 5 C py 22 -0.132958 2 O py + + Vector 15 Occ=1.000000D+00 E=-4.307505D-01 Symmetry=a1 + MO Center= 7.8D-16, 4.4D-15, 5.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 0.349195 4 C pz 22 -0.298237 2 O py - 36 0.298237 3 O py 65 -0.236591 5 C pz - 24 0.199383 2 O s 38 0.199383 3 O s - 26 -0.174750 2 O py 40 0.174750 3 O py - 69 -0.127855 5 C pz 20 0.108260 2 O s - - Vector 16 Occ=1.000000D+00 E=-3.913378D-01 Symmetry=b1 - MO Center= -2.1D-16, 5.6D-15, 3.1D-01, r^2= 1.6D+00 + 51 0.349191 4 C pz 22 -0.298239 2 O py + 36 0.298239 3 O py 65 -0.236587 5 C pz + 24 0.199385 2 O s 38 0.199385 3 O s + 26 -0.174751 2 O py 40 0.174751 3 O py + 69 -0.127854 5 C pz 20 0.108261 2 O s + + Vector 16 Occ=1.000000D+00 E=-3.913415D-01 Symmetry=b1 + MO Center= -8.2D-16, 4.9D-15, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.382716 4 C px 21 0.310252 2 O px - 35 0.310252 3 O px 53 0.207254 4 C px - 25 0.194530 2 O px 39 0.194530 3 O px - 63 0.089716 5 C px 67 0.050188 5 C px - - Vector 17 Occ=1.000000D+00 E=-3.840388D-01 Symmetry=b2 - MO Center= -7.0D-16, -8.1D-15, 9.3D-01, r^2= 3.2D+00 + 49 0.382717 4 C px 21 0.310253 2 O px + 35 0.310253 3 O px 53 0.207250 4 C px + 25 0.194529 2 O px 39 0.194529 3 O px + 63 0.089713 5 C px 67 0.050187 5 C px + + Vector 17 Occ=1.000000D+00 E=-3.840392D-01 Symmetry=b2 + MO Center= -1.1D-16, -1.2D-14, 9.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.287523 4 C py 64 -0.277832 5 C py - 22 -0.247694 2 O py 36 -0.247694 3 O py - 23 -0.183235 2 O pz 37 0.183235 3 O pz - 75 0.170541 6 H s 76 0.171055 6 H s - 77 -0.170541 7 H s 78 -0.171055 7 H s - - Vector 18 Occ=1.000000D+00 E=-2.596096D-01 Symmetry=a1 - MO Center= -2.2D-16, 2.6D-14, 2.1D-01, r^2= 2.3D+00 + 50 0.287520 4 C py 64 -0.277836 5 C py + 22 -0.247691 2 O py 36 -0.247691 3 O py + 23 -0.183232 2 O pz 37 0.183232 3 O pz + 75 0.170543 6 H s 76 0.171058 6 H s + 77 -0.170543 7 H s 78 -0.171058 7 H s + + Vector 18 Occ=1.000000D+00 E=-2.596083D-01 Symmetry=a1 + MO Center= -1.4D-16, 1.8D-14, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.403108 2 O pz 37 0.403108 3 O pz - 27 0.281367 2 O pz 41 0.281367 3 O pz - 65 0.235464 5 C pz 66 -0.220965 5 C s - 6 -0.187437 1 Na s 51 -0.145830 4 C pz - 9 -0.102969 1 Na pz 69 0.101550 5 C pz - - Vector 19 Occ=1.000000D+00 E=-2.466827D-01 Symmetry=a2 - MO Center= -2.5D-15, -5.8D-15, 8.3D-03, r^2= 1.9D+00 + 23 0.403105 2 O pz 37 0.403105 3 O pz + 27 0.281365 2 O pz 41 0.281365 3 O pz + 65 0.235471 5 C pz 66 -0.220969 5 C s + 6 -0.187435 1 Na s 51 -0.145834 4 C pz + 9 -0.102971 1 Na pz 69 0.101556 5 C pz + + Vector 19 Occ=1.000000D+00 E=-2.466828D-01 Symmetry=a2 + MO Center= 3.5D-16, -4.6D-15, 8.3D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.451740 2 O px 35 -0.451740 3 O px - 25 0.361790 2 O px 39 -0.361790 3 O px - 56 -0.042309 4 C d -2 - - Vector 20 Occ=1.000000D+00 E=-2.392759D-01 Symmetry=b2 - MO Center= 3.4D-15, -2.7D-14, 9.3D-02, r^2= 2.1D+00 + 25 0.361789 2 O px 39 -0.361789 3 O px + 56 -0.042310 4 C d -2 + + Vector 20 Occ=1.000000D+00 E=-2.392740D-01 Symmetry=b2 + MO Center= -3.2D-16, -2.3D-14, 9.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.335453 2 O pz 37 0.335453 3 O pz - 22 0.320534 2 O py 36 0.320534 3 O py - 26 0.259315 2 O py 40 0.259315 3 O py - 27 -0.228362 2 O pz 41 0.228362 3 O pz - 54 0.148800 4 C py 8 -0.072915 1 Na py - - Vector 21 Occ=0.000000D+00 E=-8.974485D-02 Symmetry=b1 - MO Center= -2.4D-16, 1.6D-15, 1.5D+00, r^2= 2.1D+00 + 22 0.320536 2 O py 36 0.320536 3 O py + 26 0.259316 2 O py 40 0.259316 3 O py + 27 -0.228361 2 O pz 41 0.228361 3 O pz + 54 0.148804 4 C py 8 -0.072914 1 Na py + + Vector 21 Occ=0.000000D+00 E=-8.974177D-02 Symmetry=b1 + MO Center= -1.1D-16, -2.0D-15, 1.5D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.491004 5 C px 63 0.452070 5 C px - 21 -0.215277 2 O px 35 -0.215277 3 O px - 25 -0.184567 2 O px 39 -0.184567 3 O px - 49 0.160568 4 C px 53 0.098167 4 C px - 7 -0.079818 1 Na px 59 -0.034782 4 C d 1 - - Vector 22 Occ=0.000000D+00 E=-3.803185D-03 Symmetry=a1 - MO Center= 1.0D-14, 4.1D-16, -2.3D+00, r^2= 9.0D+00 + 67 0.491011 5 C px 63 0.452073 5 C px + 21 -0.215273 2 O px 35 -0.215273 3 O px + 25 -0.184564 2 O px 39 -0.184564 3 O px + 49 0.160561 4 C px 53 0.098164 4 C px + 7 -0.079817 1 Na px 59 -0.034782 4 C d 1 + + Vector 22 Occ=0.000000D+00 E=-3.803272D-03 Symmetry=a1 + MO Center= -8.3D-15, 7.8D-17, -2.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.141392 1 Na s 2 -0.199362 1 Na s - 66 -0.178305 5 C s 24 -0.129409 2 O s - 38 -0.129409 3 O s 9 -0.112437 1 Na pz - 6 -0.094029 1 Na s 23 0.070017 2 O pz - 37 0.070017 3 O pz 20 -0.058280 2 O s - - Vector 23 Occ=0.000000D+00 E= 2.891384D-02 Symmetry=b1 - MO Center= 1.1D-15, -1.3D-16, -2.0D+00, r^2= 1.4D+01 + 10 1.141383 1 Na s 2 -0.199363 1 Na s + 66 -0.178304 5 C s 24 -0.129404 2 O s + 38 -0.129404 3 O s 9 -0.112435 1 Na pz + 6 -0.094019 1 Na s 23 0.070018 2 O pz + 37 0.070018 3 O pz 20 -0.058279 2 O s + + Vector 23 Occ=0.000000D+00 E= 2.891385D-02 Symmetry=b1 + MO Center= 1.1D-14, 6.1D-16, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.031688 1 Na px 49 -0.128363 4 C px - 53 -0.125064 4 C px 3 -0.057531 1 Na px - 67 0.057769 5 C px 7 -0.039214 1 Na px - 63 0.025720 5 C px - - Vector 24 Occ=0.000000D+00 E= 2.922962D-02 Symmetry=b2 - MO Center= -2.2D-17, 2.8D-15, -2.1D+00, r^2= 1.5D+01 + 11 1.031688 1 Na px 49 -0.128356 4 C px + 53 -0.125057 4 C px 3 -0.057532 1 Na px + 67 0.057763 5 C px 7 -0.039213 1 Na px + 63 0.025716 5 C px + + Vector 24 Occ=0.000000D+00 E= 2.922960D-02 Symmetry=b2 + MO Center= -7.2D-18, -9.5D-15, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.086512 1 Na py 24 0.113019 2 O s - 38 -0.113019 3 O s 8 -0.090126 1 Na py - 50 0.053098 4 C py 26 -0.050460 2 O py + 12 1.086509 1 Na py 24 0.113016 2 O s + 38 -0.113016 3 O s 8 -0.090123 1 Na py + 50 0.053096 4 C py 26 -0.050460 2 O py 40 -0.050460 3 O py 4 -0.049064 1 Na py - 20 0.047958 2 O s 22 -0.047733 2 O py - - Vector 25 Occ=0.000000D+00 E= 3.595262D-02 Symmetry=a1 - MO Center= -7.9D-15, -4.0D-15, -1.7D+00, r^2= 1.6D+01 + 20 0.047957 2 O s 22 -0.047733 2 O py + + Vector 25 Occ=0.000000D+00 E= 3.595305D-02 Symmetry=a1 + MO Center= -2.0D-15, 4.3D-15, -1.7D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.229129 1 Na pz 10 0.467786 1 Na s - 6 -0.358725 1 Na s 66 -0.245213 5 C s - 9 -0.231853 1 Na pz 24 -0.181201 2 O s - 38 -0.181201 3 O s 55 -0.110577 4 C pz - 52 -0.094238 4 C s 69 -0.084304 5 C pz - - Vector 26 Occ=0.000000D+00 E= 1.058400D-01 Symmetry=b1 - MO Center= -1.2D-14, -1.7D-15, 7.6D-01, r^2= 2.7D+00 + 13 1.229129 1 Na pz 10 0.467788 1 Na s + 6 -0.358720 1 Na s 66 -0.245217 5 C s + 9 -0.231850 1 Na pz 24 -0.181200 2 O s + 38 -0.181200 3 O s 55 -0.110567 4 C pz + 52 -0.094247 4 C s 69 -0.084302 5 C pz + + Vector 26 Occ=0.000000D+00 E= 1.058467D-01 Symmetry=b1 + MO Center= -6.9D-16, 2.4D-16, 7.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.623970 4 C px 49 0.559947 4 C px - 67 -0.484387 5 C px 25 -0.329384 2 O px - 39 -0.329384 3 O px 21 -0.276794 2 O px - 35 -0.276794 3 O px 63 -0.268216 5 C px - 11 0.214295 1 Na px 7 -0.138563 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.325642D-01 Symmetry=a1 - MO Center= 8.1D-15, 5.2D-15, -3.0D+00, r^2= 9.5D+00 + 53 0.623983 4 C px 49 0.559951 4 C px + 67 -0.484384 5 C px 25 -0.329392 2 O px + 39 -0.329392 3 O px 21 -0.276795 2 O px + 35 -0.276795 3 O px 63 -0.268210 5 C px + 11 0.214298 1 Na px 7 -0.138583 1 Na px + + Vector 27 Occ=0.000000D+00 E= 1.325636D-01 Symmetry=a1 + MO Center= -1.8D-15, 3.4D-15, -3.0D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.982014 1 Na s 10 -1.710350 1 Na s - 9 -0.427164 1 Na pz 13 0.366504 1 Na pz - 66 0.112047 5 C s 5 0.076235 1 Na pz + 6 1.982023 1 Na s 10 -1.710359 1 Na s + 9 -0.427144 1 Na pz 13 0.366495 1 Na pz + 66 0.112043 5 C s 5 0.076231 1 Na pz 23 0.074288 2 O pz 37 0.074288 3 O pz 27 0.073902 2 O pz 41 0.073902 3 O pz - - Vector 28 Occ=0.000000D+00 E= 1.614003D-01 Symmetry=a1 - MO Center= 1.0D-15, -8.5D-16, 2.4D+00, r^2= 4.6D+00 + + Vector 28 Occ=0.000000D+00 E= 1.613997D-01 Symmetry=a1 + MO Center= -1.0D-16, -1.8D-14, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.734819 5 C s 76 -1.431125 6 H s - 78 -1.431125 7 H s 69 0.812209 5 C pz - 10 0.317782 1 Na s 65 0.260344 5 C pz - 13 0.212578 1 Na pz 62 0.174837 5 C s - 6 -0.150985 1 Na s 9 0.145023 1 Na pz - - Vector 29 Occ=0.000000D+00 E= 1.706883D-01 Symmetry=b2 - MO Center= 6.0D-17, 1.6D-15, 5.7D-01, r^2= 1.0D+01 + 66 1.734801 5 C s 76 -1.431115 6 H s + 78 -1.431115 7 H s 69 0.812207 5 C pz + 10 0.317791 1 Na s 65 0.260345 5 C pz + 13 0.212580 1 Na pz 62 0.174836 5 C s + 6 -0.151002 1 Na s 9 0.145014 1 Na pz + + Vector 29 Occ=0.000000D+00 E= 1.706889D-01 Symmetry=b2 + MO Center= -1.7D-16, 1.4D-14, 5.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.189488 6 H s 78 -1.189488 7 H s - 68 1.092108 5 C py 8 0.941175 1 Na py - 12 -0.539660 1 Na py 64 0.310688 5 C py - 4 -0.147862 1 Na py 54 -0.139828 4 C py - 50 0.106900 4 C py 24 0.079371 2 O s - - Vector 30 Occ=0.000000D+00 E= 1.778336D-01 Symmetry=b1 - MO Center= -4.3D-15, 1.4D-16, -2.0D+00, r^2= 7.8D+00 + 76 1.189457 6 H s 78 -1.189457 7 H s + 68 1.092087 5 C py 8 0.941208 1 Na py + 12 -0.539680 1 Na py 64 0.310681 5 C py + 4 -0.147868 1 Na py 54 -0.139840 4 C py + 50 0.106889 4 C py 24 0.079359 2 O s + + Vector 30 Occ=0.000000D+00 E= 1.778335D-01 Symmetry=b1 + MO Center= 1.9D-15, 3.6D-18, -2.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.381365 1 Na px 11 -0.862133 1 Na px - 3 -0.222583 1 Na px 25 -0.094856 2 O px - 39 -0.094856 3 O px 21 -0.090927 2 O px - 35 -0.090927 3 O px 53 0.055559 4 C px - 63 0.041350 5 C px 49 0.026578 4 C px - - Vector 31 Occ=0.000000D+00 E= 2.015429D-01 Symmetry=b2 - MO Center= -3.5D-16, -3.5D-15, -1.3D-01, r^2= 1.1D+01 + 7 1.381362 1 Na px 11 -0.862133 1 Na px + 3 -0.222583 1 Na px 25 -0.094860 2 O px + 39 -0.094860 3 O px 21 -0.090930 2 O px + 35 -0.090930 3 O px 53 0.055575 4 C px + 63 0.041346 5 C px 49 0.026588 4 C px + + Vector 31 Occ=0.000000D+00 E= 2.015423D-01 Symmetry=b2 + MO Center= -2.4D-16, 8.3D-15, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 -1.128549 6 H s 78 1.128549 7 H s - 8 1.093856 1 Na py 68 -1.008825 5 C py - 12 -0.657484 1 Na py 64 -0.298778 5 C py - 54 0.180815 4 C py 4 -0.165029 1 Na py - 24 0.156390 2 O s 38 -0.156390 3 O s - - Vector 32 Occ=0.000000D+00 E= 2.365888D-01 Symmetry=a1 - MO Center= -1.5D-16, -8.1D-16, -1.2D+00, r^2= 8.0D+00 + 76 -1.128589 6 H s 78 1.128589 7 H s + 8 1.093821 1 Na py 68 -1.008868 5 C py + 12 -0.657470 1 Na py 64 -0.298789 5 C py + 54 0.180833 4 C py 4 -0.165025 1 Na py + 24 0.156391 2 O s 38 -0.156391 3 O s + + Vector 32 Occ=0.000000D+00 E= 2.365879D-01 Symmetry=a1 + MO Center= 2.5D-17, -1.9D-15, -1.2D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.525319 1 Na pz 66 -1.142234 5 C s - 52 1.028643 4 C s 6 0.929669 1 Na s - 13 -0.770548 1 Na pz 55 0.725248 4 C pz - 69 0.673914 5 C pz 10 -0.540470 1 Na s - 24 -0.320548 2 O s 38 -0.320548 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.870309D-01 Symmetry=a1 - MO Center= 2.3D-15, -3.9D-15, 1.2D+00, r^2= 4.6D+00 + 9 1.525331 1 Na pz 66 -1.142158 5 C s + 52 1.028509 4 C s 6 0.929634 1 Na s + 13 -0.770551 1 Na pz 55 0.725204 4 C pz + 69 0.673843 5 C pz 10 -0.540442 1 Na s + 24 -0.320515 2 O s 38 -0.320515 3 O s + + Vector 33 Occ=0.000000D+00 E= 2.870341D-01 Symmetry=a1 + MO Center= -6.8D-17, 2.5D-15, 1.2D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.100326 4 C s 69 1.979355 5 C pz - 66 -1.702563 5 C s 55 1.184167 4 C pz - 9 -0.528676 1 Na pz 27 -0.353983 2 O pz - 41 -0.353983 3 O pz 24 -0.305926 2 O s - 38 -0.305926 3 O s 6 -0.292620 1 Na s - - Vector 34 Occ=0.000000D+00 E= 3.722106D-01 Symmetry=a1 - MO Center= 2.0D-15, -2.9D-14, -3.1D-02, r^2= 3.8D+00 + 52 3.100372 4 C s 69 1.979442 5 C pz + 66 -1.702698 5 C s 55 1.184293 4 C pz + 9 -0.528592 1 Na pz 27 -0.353985 2 O pz + 41 -0.353985 3 O pz 24 -0.305920 2 O s + 38 -0.305920 3 O s 6 -0.292563 1 Na s + + Vector 34 Occ=0.000000D+00 E= 3.722199D-01 Symmetry=a1 + MO Center= -8.6D-17, -5.8D-14, -3.1D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.974960 4 C pz 52 -1.342056 4 C s - 66 -1.084426 5 C s 69 1.042660 5 C pz - 24 1.024486 2 O s 38 1.024486 3 O s - 26 0.758474 2 O py 40 -0.758474 3 O py - 51 0.418888 4 C pz 10 0.296823 1 Na s - - Vector 35 Occ=0.000000D+00 E= 3.838348D-01 Symmetry=b2 - MO Center= -6.9D-17, 2.3D-14, 6.0D-01, r^2= 4.8D+00 + 55 1.974908 4 C pz 52 -1.342378 4 C s + 66 -1.084308 5 C s 69 1.042495 5 C pz + 24 1.024569 2 O s 38 1.024569 3 O s + 26 0.758495 2 O py 40 -0.758495 3 O py + 51 0.418830 4 C pz 10 0.296830 1 Na s + + Vector 35 Occ=0.000000D+00 E= 3.838387D-01 Symmetry=b2 + MO Center= 8.3D-17, 7.1D-14, 6.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.595003 4 C py 24 1.559861 2 O s - 38 -1.559861 3 O s 68 -1.015443 5 C py - 76 -0.792098 6 H s 78 0.792098 7 H s - 26 0.496764 2 O py 40 0.496764 3 O py - 27 0.465710 2 O pz 41 -0.465710 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.135682D-01 Symmetry=a2 - MO Center= 1.1D-15, 1.2D-15, -2.0D+00, r^2= 2.8D+00 + 54 2.595066 4 C py 24 1.559912 2 O s + 38 -1.559912 3 O s 68 -1.015434 5 C py + 76 -0.792071 6 H s 78 0.792071 7 H s + 26 0.496758 2 O py 40 0.496758 3 O py + 27 0.465714 2 O pz 41 -0.465714 3 O pz + + Vector 36 Occ=0.000000D+00 E= 4.135676D-01 Symmetry=a2 + MO Center= 3.8D-16, 1.4D-15, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.997274 1 Na d -2 21 0.093929 2 O px - 35 -0.093929 3 O px - - Vector 37 Occ=0.000000D+00 E= 4.176657D-01 Symmetry=b1 - MO Center= 1.8D-15, 3.4D-15, -1.8D+00, r^2= 3.1D+00 + 14 0.997273 1 Na d -2 21 0.093926 2 O px + 35 -0.093926 3 O px + + Vector 37 Occ=0.000000D+00 E= 4.176642D-01 Symmetry=b1 + MO Center= -8.4D-16, 2.5D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.961469 1 Na d 1 53 -0.254932 4 C px - 49 0.222450 4 C px 21 0.138921 2 O px - 35 0.138921 3 O px 25 0.100956 2 O px - 39 0.100956 3 O px 67 0.057970 5 C px + 17 0.961466 1 Na d 1 53 -0.254944 4 C px + 49 0.222445 4 C px 21 0.138921 2 O px + 35 0.138921 3 O px 25 0.100953 2 O px + 39 0.100953 3 O px 67 0.057975 5 C px 31 -0.028930 2 O d 1 45 -0.028930 3 O d 1 - - Vector 38 Occ=0.000000D+00 E= 4.203773D-01 Symmetry=a1 - MO Center= -1.8D-15, 7.5D-15, -1.6D+00, r^2= 4.2D+00 + + Vector 38 Occ=0.000000D+00 E= 4.203780D-01 Symmetry=a1 + MO Center= 1.2D-15, -8.2D-15, -1.6D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.921220 1 Na d 2 55 0.759085 4 C pz - 69 0.697821 5 C pz 66 -0.563785 5 C s - 24 0.334877 2 O s 38 0.334877 3 O s - 51 0.260921 4 C pz 26 0.251855 2 O py - 40 -0.251855 3 O py 16 0.240363 1 Na d 0 - - Vector 39 Occ=0.000000D+00 E= 5.375691D-01 Symmetry=b2 - MO Center= -5.3D-16, -1.2D-13, -1.5D+00, r^2= 4.3D+00 + 18 0.921206 1 Na d 2 55 0.759250 4 C pz + 69 0.697870 5 C pz 66 -0.563847 5 C s + 24 0.334999 2 O s 38 0.334999 3 O s + 51 0.260950 4 C pz 26 0.251940 2 O py + 40 -0.251940 3 O py 16 0.240330 1 Na d 0 + + Vector 39 Occ=0.000000D+00 E= 5.375645D-01 Symmetry=b2 + MO Center= -1.4D-16, -2.6D-14, -1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.156132 1 Na d -1 54 -1.035569 4 C py - 8 0.408465 1 Na py 27 -0.408187 2 O pz - 41 0.408187 3 O pz 24 -0.276755 2 O s - 38 0.276755 3 O s 23 -0.247174 2 O pz - 37 0.247174 3 O pz 76 0.240020 6 H s - - Vector 40 Occ=0.000000D+00 E= 5.616217D-01 Symmetry=a1 - MO Center= -3.1D-16, 7.9D-14, -1.2D+00, r^2= 4.2D+00 + 15 1.156108 1 Na d -1 54 -1.035746 4 C py + 8 0.408429 1 Na py 27 -0.408193 2 O pz + 41 0.408193 3 O pz 24 -0.276873 2 O s + 38 0.276873 3 O s 23 -0.247172 2 O pz + 37 0.247172 3 O pz 76 0.240032 6 H s + + Vector 40 Occ=0.000000D+00 E= 5.616188D-01 Symmetry=a1 + MO Center= -2.6D-16, 3.4D-14, -1.2D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.104429 1 Na d 0 9 0.953499 1 Na pz - 6 0.720541 1 Na s 69 0.698507 5 C pz - 55 0.526258 4 C pz 48 -0.409968 4 C s - 18 -0.361359 1 Na d 2 27 0.299164 2 O pz - 41 0.299164 3 O pz 66 -0.281428 5 C s - - Vector 41 Occ=0.000000D+00 E= 5.910721D-01 Symmetry=b1 - MO Center= 7.0D-17, -1.2D-16, 1.5D+00, r^2= 2.8D+00 + 16 1.104424 1 Na d 0 9 0.953456 1 Na pz + 6 0.720480 1 Na s 69 0.698435 5 C pz + 55 0.526239 4 C pz 48 -0.409937 4 C s + 18 -0.361340 1 Na d 2 27 0.299171 2 O pz + 41 0.299171 3 O pz 66 -0.281393 5 C s + + Vector 41 Occ=0.000000D+00 E= 5.910725D-01 Symmetry=b1 + MO Center= -1.6D-17, -1.4D-18, 1.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 0.887318 5 C px 67 -0.698511 5 C px - 53 -0.685008 4 C px 49 0.573656 4 C px - 17 -0.197446 1 Na d 1 11 0.144369 1 Na px - 21 0.063131 2 O px 25 0.063354 2 O px - 35 0.063131 3 O px 39 0.063354 3 O px - - Vector 42 Occ=0.000000D+00 E= 5.970091D-01 Symmetry=a1 - MO Center= -2.9D-15, 5.7D-14, 1.8D+00, r^2= 2.4D+00 + 63 0.887308 5 C px 67 -0.698491 5 C px + 53 -0.685034 4 C px 49 0.573667 4 C px + 17 -0.197450 1 Na d 1 11 0.144369 1 Na px + 21 0.063131 2 O px 25 0.063358 2 O px + 35 0.063131 3 O px 39 0.063358 3 O px + + Vector 42 Occ=0.000000D+00 E= 5.970116D-01 Symmetry=a1 + MO Center= -1.9D-17, 7.5D-15, 1.8D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.471607 5 C pz 52 0.979001 4 C s - 65 -0.852219 5 C pz 55 0.629759 4 C pz - 51 -0.588348 4 C pz 75 -0.297217 6 H s - 77 -0.297217 7 H s 66 -0.195732 5 C s - 76 -0.165462 6 H s 78 -0.165462 7 H s - - Vector 43 Occ=0.000000D+00 E= 6.425391D-01 Symmetry=b2 - MO Center= 3.4D-17, 1.5D-14, 6.2D-01, r^2= 1.7D+00 + 69 1.471609 5 C pz 52 0.979136 4 C s + 65 -0.852214 5 C pz 55 0.629741 4 C pz + 51 -0.588356 4 C pz 75 -0.297231 6 H s + 77 -0.297231 7 H s 66 -0.195721 5 C s + 76 -0.165451 6 H s 78 -0.165451 7 H s + + Vector 43 Occ=0.000000D+00 E= 6.425534D-01 Symmetry=b2 + MO Center= -9.3D-17, 1.5D-14, 6.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.234190 4 C py 50 -1.047667 4 C py - 24 0.450334 2 O s 38 -0.450334 3 O s - 22 -0.252941 2 O py 36 -0.252941 3 O py - 68 0.213811 5 C py 76 0.199382 6 H s - 78 -0.199382 7 H s 57 -0.132422 4 C d -1 - - Vector 44 Occ=0.000000D+00 E= 6.778777D-01 Symmetry=b1 - MO Center= 2.3D-16, -3.2D-16, 1.2D+00, r^2= 3.4D+00 + 54 1.234078 4 C py 50 -1.047678 4 C py + 24 0.450284 2 O s 38 -0.450284 3 O s + 22 -0.252943 2 O py 36 -0.252943 3 O py + 68 0.213828 5 C py 76 0.199415 6 H s + 78 -0.199415 7 H s 57 -0.132432 4 C d -1 + + Vector 44 Occ=0.000000D+00 E= 6.778763D-01 Symmetry=b1 + MO Center= -1.9D-16, -5.9D-16, 1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.526908 4 C px 67 -1.114532 5 C px - 49 -0.792155 4 C px 63 0.646941 5 C px - 17 0.331791 1 Na d 1 25 -0.198961 2 O px - 39 -0.198961 3 O px 7 -0.171990 1 Na px - 59 -0.044998 4 C d 1 28 -0.043122 2 O d -2 - - Vector 45 Occ=0.000000D+00 E= 7.006757D-01 Symmetry=a1 - MO Center= 1.1D-15, -1.5D-14, 1.3D+00, r^2= 3.3D+00 + 53 1.526895 4 C px 67 -1.114542 5 C px + 49 -0.792142 4 C px 63 0.646957 5 C px + 17 0.331785 1 Na d 1 25 -0.198964 2 O px + 39 -0.198964 3 O px 7 -0.171983 1 Na px + 59 -0.044997 4 C d 1 28 -0.043123 2 O d -2 + + Vector 45 Occ=0.000000D+00 E= 7.006781D-01 Symmetry=a1 + MO Center= -3.5D-18, -2.6D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.515472 4 C s 48 -1.017549 4 C s - 66 0.859061 5 C s 62 -0.841353 5 C s - 75 -0.437185 6 H s 77 -0.437185 7 H s - 65 0.286630 5 C pz 16 -0.284241 1 Na d 0 - 10 -0.275498 1 Na s 13 -0.249759 1 Na pz - - Vector 46 Occ=0.000000D+00 E= 8.409458D-01 Symmetry=b2 - MO Center= -2.7D-18, 4.2D-15, 2.0D+00, r^2= 3.0D+00 + 52 1.515393 4 C s 48 -1.017555 4 C s + 66 0.859061 5 C s 62 -0.841344 5 C s + 75 -0.437182 6 H s 77 -0.437182 7 H s + 65 0.286651 5 C pz 16 -0.284229 1 Na d 0 + 10 -0.275491 1 Na s 13 -0.249756 1 Na pz + + Vector 46 Occ=0.000000D+00 E= 8.409463D-01 Symmetry=b2 + MO Center= 7.7D-19, 3.6D-15, 2.0D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 3.565420 5 C py 54 -2.495046 4 C py - 76 1.961606 6 H s 78 -1.961606 7 H s - 64 -1.160914 5 C py 24 -1.105041 2 O s - 38 1.105041 3 O s 27 -0.399755 2 O pz - 41 0.399755 3 O pz 26 -0.334140 2 O py - - Vector 47 Occ=0.000000D+00 E= 8.968120D-01 Symmetry=a1 - MO Center= -2.4D-16, 6.4D-14, 5.2D-01, r^2= 4.3D+00 + 68 3.565405 5 C py 54 -2.495025 4 C py + 76 1.961588 6 H s 78 -1.961588 7 H s + 64 -1.160916 5 C py 24 -1.105051 2 O s + 38 1.105051 3 O s 27 -0.399746 2 O pz + 41 0.399746 3 O pz 26 -0.334134 2 O py + + Vector 47 Occ=0.000000D+00 E= 8.968045D-01 Symmetry=a1 + MO Center= 6.4D-17, 9.8D-14, 5.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.576831 4 C s 55 -2.269103 4 C pz - 9 -1.213756 1 Na pz 48 -1.160717 4 C s - 24 -1.135046 2 O s 38 -1.135046 3 O s - 6 -0.990025 1 Na s 16 -0.794373 1 Na d 0 - 66 0.710623 5 C s 26 -0.569507 2 O py - - Vector 48 Occ=0.000000D+00 E= 9.409037D-01 Symmetry=b2 - MO Center= 1.1D-15, -7.9D-13, 7.2D-01, r^2= 5.0D+00 + 52 3.576769 4 C s 55 -2.269123 4 C pz + 9 -1.213684 1 Na pz 48 -1.160683 4 C s + 24 -1.135092 2 O s 38 -1.135092 3 O s + 6 -0.989949 1 Na s 16 -0.794344 1 Na d 0 + 66 0.710565 5 C s 26 -0.569515 2 O py + + Vector 48 Occ=0.000000D+00 E= 9.408996D-01 Symmetry=b2 + MO Center= 1.7D-15, -7.4D-13, 7.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.780780 4 C py 26 0.919647 2 O py - 40 0.919647 3 O py 24 0.812645 2 O s - 38 -0.812645 3 O s 68 -0.702350 5 C py - 75 -0.537460 6 H s 77 0.537460 7 H s - 27 0.501098 2 O pz 41 -0.501098 3 O pz - + 54 1.780744 4 C py 26 0.919659 2 O py + 40 0.919659 3 O py 24 0.812674 2 O s + 38 -0.812674 3 O s 68 -0.702303 5 C py + 75 -0.537455 6 H s 77 0.537455 7 H s + 27 0.501105 2 O pz 41 -0.501105 3 O pz + Vector 49 Occ=0.000000D+00 E= 9.458029D-01 Symmetry=a1 - MO Center= 1.5D-16, 7.2D-13, 1.3D+00, r^2= 4.9D+00 + MO Center= 6.8D-18, 6.5D-13, 1.3D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 3.227197 4 C pz 69 1.582480 5 C pz - 76 -1.041890 6 H s 78 -1.041890 7 H s - 9 0.957594 1 Na pz 62 -0.928470 5 C s - 6 0.866113 1 Na s 16 0.668852 1 Na d 0 - 51 -0.600012 4 C pz 75 0.515376 6 H s - - Vector 50 Occ=0.000000D+00 E= 9.611441D-01 Symmetry=a1 - MO Center= 3.5D-16, 2.1D-14, 2.5D-01, r^2= 4.5D+00 + 55 3.227035 4 C pz 69 1.582407 5 C pz + 76 -1.041984 6 H s 78 -1.041984 7 H s + 9 0.957475 1 Na pz 62 -0.928639 5 C s + 6 0.865973 1 Na s 16 0.668786 1 Na d 0 + 51 -0.599962 4 C pz 75 0.515396 6 H s + + Vector 50 Occ=0.000000D+00 E= 9.611434D-01 Symmetry=a1 + MO Center= 1.2D-17, 1.1D-14, 2.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.279786 4 C s 66 -1.832218 5 C s - 26 -1.124474 2 O py 40 1.124474 3 O py - 62 0.810264 5 C s 24 -0.579521 2 O s - 38 -0.579521 3 O s 22 0.574262 2 O py - 36 -0.574262 3 O py 76 0.479653 6 H s - - Vector 51 Occ=0.000000D+00 E= 9.912417D-01 Symmetry=a2 - MO Center= -9.0D-16, -2.2D-14, -1.5D-02, r^2= 2.7D+00 + 52 2.279798 4 C s 66 -1.832204 5 C s + 26 -1.124463 2 O py 40 1.124463 3 O py + 62 0.810105 5 C s 24 -0.579469 2 O s + 38 -0.579469 3 O s 22 0.574280 2 O py + 36 -0.574280 3 O py 76 0.479495 6 H s + + Vector 51 Occ=0.000000D+00 E= 9.912421D-01 Symmetry=a2 + MO Center= -2.1D-15, -2.0D-14, -1.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.801352 2 O px 39 -0.801352 3 O px - 21 -0.680223 2 O px 35 0.680223 3 O px - 14 0.212931 1 Na d -2 70 -0.045408 5 C d -2 - 28 -0.031924 2 O d -2 42 -0.031924 3 O d -2 - - Vector 52 Occ=0.000000D+00 E= 1.084299D+00 Symmetry=b2 - MO Center= -3.4D-16, 1.5D-14, 9.0D-01, r^2= 3.7D+00 + 25 0.801355 2 O px 39 -0.801355 3 O px + 21 -0.680222 2 O px 35 0.680222 3 O px + 14 0.212925 1 Na d -2 70 -0.045408 5 C d -2 + 28 -0.031927 2 O d -2 42 -0.031927 3 O d -2 + + Vector 52 Occ=0.000000D+00 E= 1.084300D+00 Symmetry=b2 + MO Center= 4.4D-16, 2.1D-14, 9.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.378865 4 C py 68 -1.754731 5 C py - 24 0.914200 2 O s 38 -0.914200 3 O s - 75 -0.612266 6 H s 77 0.612266 7 H s - 26 -0.466408 2 O py 40 -0.466408 3 O py - 22 0.406120 2 O py 36 0.406120 3 O py - - Vector 53 Occ=0.000000D+00 E= 1.107475D+00 Symmetry=a1 - MO Center= -8.4D-17, -2.2D-14, 1.3D+00, r^2= 3.8D+00 + 54 2.378898 4 C py 68 -1.754749 5 C py + 24 0.914221 2 O s 38 -0.914221 3 O s + 75 -0.612274 6 H s 77 0.612274 7 H s + 26 -0.466411 2 O py 40 -0.466411 3 O py + 22 0.406115 2 O py 36 0.406115 3 O py + + Vector 53 Occ=0.000000D+00 E= 1.107480D+00 Symmetry=a1 + MO Center= -3.6D-18, -4.2D-14, 1.3D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 6.546927 5 C s 55 -4.738215 4 C pz - 52 -3.351896 4 C s 69 -1.892082 5 C pz - 62 -1.563970 5 C s 48 1.029822 4 C s - 9 -0.799074 1 Na pz 6 -0.737423 1 Na s - 26 -0.634195 2 O py 40 0.634195 3 O py - - Vector 54 Occ=0.000000D+00 E= 1.117388D+00 Symmetry=b1 - MO Center= 1.1D-16, 2.0D-14, -2.8D-02, r^2= 3.0D+00 + 66 6.546970 5 C s 55 -4.738285 4 C pz + 52 -3.352048 4 C s 69 -1.892111 5 C pz + 62 -1.563952 5 C s 48 1.029845 4 C s + 9 -0.799036 1 Na pz 6 -0.737375 1 Na s + 26 -0.634172 2 O py 40 0.634172 3 O py + + Vector 54 Occ=0.000000D+00 E= 1.117390D+00 Symmetry=b1 + MO Center= -1.7D-17, 2.0D-14, -2.8D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.059033 2 O px 39 1.059033 3 O px - 53 -0.829348 4 C px 21 -0.664910 2 O px - 35 -0.664910 3 O px 17 0.258327 1 Na d 1 - 7 -0.197159 1 Na px 67 0.144279 5 C px - 49 0.112303 4 C px 28 -0.061899 2 O d -2 - - Vector 55 Occ=0.000000D+00 E= 1.183018D+00 Symmetry=a1 - MO Center= -3.2D-17, -5.6D-15, 1.8D-01, r^2= 3.5D+00 + 25 1.059041 2 O px 39 1.059041 3 O px + 53 -0.829379 4 C px 21 -0.664910 2 O px + 35 -0.664910 3 O px 17 0.258326 1 Na d 1 + 7 -0.197153 1 Na px 67 0.144287 5 C px + 49 0.112307 4 C px 28 -0.061896 2 O d -2 + + Vector 55 Occ=0.000000D+00 E= 1.183020D+00 Symmetry=a1 + MO Center= 3.2D-17, -2.8D-15, 1.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.761554 4 C s 27 -1.245584 2 O pz - 41 -1.245584 3 O pz 6 -0.903807 1 Na s - 9 -0.869587 1 Na pz 24 -0.694315 2 O s - 38 -0.694315 3 O s 55 -0.613980 4 C pz - 23 0.605568 2 O pz 37 0.605568 3 O pz - - Vector 56 Occ=0.000000D+00 E= 1.328407D+00 Symmetry=b2 - MO Center= -6.0D-17, -3.4D-15, -1.1D-01, r^2= 3.8D+00 + 52 1.761401 4 C s 27 -1.245572 2 O pz + 41 -1.245572 3 O pz 6 -0.903845 1 Na s + 9 -0.869648 1 Na pz 24 -0.694390 2 O s + 38 -0.694390 3 O s 55 -0.614290 4 C pz + 23 0.605564 2 O pz 37 0.605564 3 O pz + + Vector 56 Occ=0.000000D+00 E= 1.328408D+00 Symmetry=b2 + MO Center= -6.3D-17, -1.2D-15, -1.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.412936 2 O pz 41 -1.412936 3 O pz - 54 1.144500 4 C py 8 -0.697731 1 Na py - 15 -0.667637 1 Na d -1 23 -0.650630 2 O pz - 37 0.650630 3 O pz 68 0.613474 5 C py - 24 0.430898 2 O s 38 -0.430898 3 O s - - Vector 57 Occ=0.000000D+00 E= 1.398167D+00 Symmetry=b1 - MO Center= 3.0D-17, 9.5D-14, 9.3D-01, r^2= 1.6D+00 + 27 1.412913 2 O pz 41 -1.412913 3 O pz + 54 1.144415 4 C py 8 -0.697694 1 Na py + 15 -0.667618 1 Na d -1 23 -0.650630 2 O pz + 37 0.650630 3 O pz 68 0.613538 5 C py + 24 0.430886 2 O s 38 -0.430886 3 O s + + Vector 57 Occ=0.000000D+00 E= 1.398168D+00 Symmetry=b1 + MO Center= 2.8D-17, 9.2D-14, 9.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.626354 4 C d 1 73 -0.500602 5 C d 1 - 53 0.248142 4 C px 28 0.236624 2 O d -2 - 42 -0.236624 3 O d -2 17 0.123410 1 Na d 1 - 63 0.122513 5 C px 49 -0.101073 4 C px - 25 -0.099922 2 O px 39 -0.099922 3 O px - - Vector 58 Occ=0.000000D+00 E= 1.446665D+00 Symmetry=a2 - MO Center= 9.5D-17, -3.3D-14, 3.6D-01, r^2= 1.5D+00 + 59 0.626353 4 C d 1 73 -0.500598 5 C d 1 + 53 0.248152 4 C px 28 0.236626 2 O d -2 + 42 -0.236626 3 O d -2 17 0.123405 1 Na d 1 + 63 0.122511 5 C px 49 -0.101078 4 C px + 25 -0.099930 2 O px 39 -0.099930 3 O px + + Vector 58 Occ=0.000000D+00 E= 1.446670D+00 Symmetry=a2 + MO Center= 1.3D-16, -2.8D-14, 3.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 0.605303 4 C d -2 28 -0.291088 2 O d -2 - 42 -0.291088 3 O d -2 31 0.261616 2 O d 1 - 45 -0.261616 3 O d 1 70 0.216913 5 C d -2 - 25 0.137176 2 O px 39 -0.137176 3 O px - 14 0.084506 1 Na d -2 21 0.054967 2 O px - - Vector 59 Occ=0.000000D+00 E= 1.711155D+00 Symmetry=a2 - MO Center= 2.1D-16, 4.9D-15, 1.9D+00, r^2= 9.2D-01 + 56 0.605299 4 C d -2 28 -0.291081 2 O d -2 + 42 -0.291081 3 O d -2 31 0.261622 2 O d 1 + 45 -0.261622 3 O d 1 70 0.216917 5 C d -2 + 25 0.137166 2 O px 39 -0.137166 3 O px + 14 0.084502 1 Na d -2 21 0.054980 2 O px + + Vector 59 Occ=0.000000D+00 E= 1.711158D+00 Symmetry=a2 + MO Center= 5.9D-17, 5.1D-15, 1.9D+00, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.969433 5 C d -2 28 0.128637 2 O d -2 - 42 0.128637 3 O d -2 31 -0.082249 2 O d 1 - 45 0.082249 3 O d 1 56 -0.071589 4 C d -2 - 21 -0.052036 2 O px 35 0.052036 3 O px - 25 0.046063 2 O px 39 -0.046063 3 O px - - Vector 60 Occ=0.000000D+00 E= 1.736432D+00 Symmetry=a1 - MO Center= 1.3D-16, -2.6D-14, -2.2D-01, r^2= 2.8D+00 + 70 0.969432 5 C d -2 28 0.128636 2 O d -2 + 42 0.128636 3 O d -2 31 -0.082253 2 O d 1 + 45 0.082253 3 O d 1 56 -0.071591 4 C d -2 + 21 -0.052039 2 O px 35 0.052039 3 O px + 25 0.046065 2 O px 39 -0.046065 3 O px + + Vector 60 Occ=0.000000D+00 E= 1.736434D+00 Symmetry=a1 + MO Center= -2.4D-18, -4.8D-15, -2.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.541210 2 O s 38 2.541210 3 O s - 55 1.600524 4 C pz 20 -1.147819 2 O s - 34 -1.147819 3 O s 52 -1.078039 4 C s - 26 0.940058 2 O py 40 -0.940058 3 O py - 9 -0.854632 1 Na pz 6 -0.808475 1 Na s - + 24 2.541158 2 O s 38 2.541158 3 O s + 55 1.600804 4 C pz 20 -1.147761 2 O s + 34 -1.147761 3 O s 52 -1.077764 4 C s + 26 0.940046 2 O py 40 -0.940046 3 O py + 9 -0.854593 1 Na pz 6 -0.808424 1 Na s + Vector 61 Occ=0.000000D+00 E= 1.778912D+00 Symmetry=a1 - MO Center= 5.0D-17, 8.5D-14, 6.5D-01, r^2= 2.0D+00 + MO Center= 1.7D-17, 9.2D-14, 6.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.536403 4 C s 66 -1.347135 5 C s - 55 1.071935 4 C pz 24 -0.750057 2 O s - 38 -0.750057 3 O s 48 -0.639401 4 C s - 27 -0.462836 2 O pz 41 -0.462836 3 O pz - 58 0.442614 4 C d 0 20 0.388948 2 O s - - Vector 62 Occ=0.000000D+00 E= 1.834724D+00 Symmetry=b2 - MO Center= 4.2D-17, 2.1D-13, 1.6D-01, r^2= 2.0D+00 + 52 2.536677 4 C s 66 -1.347026 5 C s + 55 1.071611 4 C pz 24 -0.750517 2 O s + 38 -0.750517 3 O s 48 -0.639344 4 C s + 27 -0.462789 2 O pz 41 -0.462789 3 O pz + 58 0.442574 4 C d 0 20 0.389135 2 O s + + Vector 62 Occ=0.000000D+00 E= 1.834733D+00 Symmetry=b2 + MO Center= 7.2D-18, 2.0D-13, 1.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.556581 2 O d 0 44 -0.556581 3 O d 0 - 57 -0.483003 4 C d -1 68 0.476186 5 C py - 24 0.377446 2 O s 38 -0.377446 3 O s - 22 0.278369 2 O py 36 0.278369 3 O py - 15 0.259336 1 Na d -1 8 0.224628 1 Na py - - Vector 63 Occ=0.000000D+00 E= 1.861799D+00 Symmetry=a2 - MO Center= 9.5D-16, 3.7D-12, -3.9D-02, r^2= 1.9D+00 + 30 0.556582 2 O d 0 44 -0.556582 3 O d 0 + 57 -0.483020 4 C d -1 68 0.475943 5 C py + 24 0.377976 2 O s 38 -0.377976 3 O s + 22 0.278350 2 O py 36 0.278350 3 O py + 15 0.259374 1 Na d -1 8 0.224647 1 Na py + + Vector 63 Occ=0.000000D+00 E= 1.861800D+00 Symmetry=a2 + MO Center= 1.8D-15, 3.7D-12, -3.9D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.547522 2 O d 1 45 -0.547522 3 O d 1 - 28 0.452103 2 O d -2 42 0.452103 3 O d -2 - 14 0.112653 1 Na d -2 25 0.079159 2 O px - 39 -0.079159 3 O px 21 -0.052277 2 O px - 35 0.052277 3 O px 70 -0.031724 5 C d -2 - - Vector 64 Occ=0.000000D+00 E= 1.872909D+00 Symmetry=b1 - MO Center= -5.0D-17, -3.7D-12, 2.5D-01, r^2= 2.4D+00 + 31 0.547517 2 O d 1 45 -0.547517 3 O d 1 + 28 0.452110 2 O d -2 42 0.452110 3 O d -2 + 14 0.112646 1 Na d -2 25 0.079159 2 O px + 39 -0.079159 3 O px 21 -0.052279 2 O px + 35 0.052279 3 O px 70 -0.031723 5 C d -2 + + Vector 64 Occ=0.000000D+00 E= 1.872905D+00 Symmetry=b1 + MO Center= 8.0D-17, -3.7D-12, 2.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.618707 2 O d 1 45 0.618707 3 O d 1 - 73 0.405439 5 C d 1 28 0.213662 2 O d -2 - 42 -0.213662 3 O d -2 17 0.188776 1 Na d 1 - 67 0.126773 5 C px 7 -0.125017 1 Na px - 59 0.100228 4 C d 1 53 -0.094796 4 C px - - Vector 65 Occ=0.000000D+00 E= 1.898764D+00 Symmetry=b2 - MO Center= -8.6D-16, 6.2D-14, 7.9D-02, r^2= 2.5D+00 + 31 0.618702 2 O d 1 45 0.618702 3 O d 1 + 73 0.405456 5 C d 1 28 0.213659 2 O d -2 + 42 -0.213659 3 O d -2 17 0.188767 1 Na d 1 + 67 0.126780 5 C px 7 -0.125010 1 Na px + 59 0.100221 4 C d 1 53 -0.094809 4 C px + + Vector 65 Occ=0.000000D+00 E= 1.898777D+00 Symmetry=b2 + MO Center= -1.6D-15, 4.4D-14, 7.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 3.357706 4 C py 24 3.171704 2 O s - 38 -3.171704 3 O s 68 -1.536743 5 C py - 20 -1.133590 2 O s 34 1.133590 3 O s - 26 0.742856 2 O py 40 0.742856 3 O py - 76 -0.527055 6 H s 78 0.527055 7 H s - - Vector 66 Occ=0.000000D+00 E= 1.953553D+00 Symmetry=a1 - MO Center= 1.2D-16, -8.8D-14, 3.6D-01, r^2= 2.4D+00 + 54 3.357920 4 C py 24 3.171808 2 O s + 38 -3.171808 3 O s 68 -1.536911 5 C py + 20 -1.133612 2 O s 34 1.133612 3 O s + 26 0.742883 2 O py 40 0.742883 3 O py + 76 -0.527112 6 H s 78 0.527112 7 H s + + Vector 66 Occ=0.000000D+00 E= 1.953560D+00 Symmetry=a1 + MO Center= 1.4D-16, -1.5D-14, 3.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 2.217052 4 C pz 52 -1.872157 4 C s - 24 0.989462 2 O s 38 0.989462 3 O s - 66 -0.894719 5 C s 9 0.789235 1 Na pz - 6 0.729709 1 Na s 30 -0.507676 2 O d 0 - 44 -0.507676 3 O d 0 26 0.500771 2 O py - - Vector 67 Occ=0.000000D+00 E= 2.000794D+00 Symmetry=b2 - MO Center= 2.9D-17, -8.6D-14, 3.4D-01, r^2= 2.3D+00 + 55 2.217061 4 C pz 52 -1.872116 4 C s + 24 0.989481 2 O s 38 0.989481 3 O s + 66 -0.894742 5 C s 9 0.789214 1 Na pz + 6 0.729679 1 Na s 30 -0.507676 2 O d 0 + 44 -0.507676 3 O d 0 26 0.500769 2 O py + + Vector 67 Occ=0.000000D+00 E= 2.000803D+00 Symmetry=b2 + MO Center= 2.2D-17, -1.7D-13, 3.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.357784 4 C py 24 1.503805 2 O s - 38 -1.503805 3 O s 68 -0.951498 5 C py - 27 0.621350 2 O pz 41 -0.621350 3 O pz - 32 0.462336 2 O d 2 46 -0.462336 3 O d 2 - 71 0.416784 5 C d -1 57 -0.409558 4 C d -1 - - Vector 68 Occ=0.000000D+00 E= 2.079479D+00 Symmetry=a1 - MO Center= 5.6D-17, -1.1D-13, 1.1D+00, r^2= 2.2D+00 + 54 2.357584 4 C py 24 1.503652 2 O s + 38 -1.503652 3 O s 68 -0.951361 5 C py + 27 0.621323 2 O pz 41 -0.621323 3 O pz + 32 0.462328 2 O d 2 46 -0.462328 3 O d 2 + 71 0.416795 5 C d -1 57 -0.409563 4 C d -1 + + Vector 68 Occ=0.000000D+00 E= 2.079486D+00 Symmetry=a1 + MO Center= 4.3D-17, -1.1D-13, 1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.396071 5 C s 55 -0.827714 4 C pz - 74 -0.694864 5 C d 2 24 -0.556132 2 O s - 38 -0.556132 3 O s 62 -0.464065 5 C s - 60 -0.407710 4 C d 2 69 -0.398720 5 C pz - 75 -0.365463 6 H s 77 -0.365463 7 H s - - Vector 69 Occ=0.000000D+00 E= 2.096699D+00 Symmetry=b1 - MO Center= 2.4D-17, -2.0D-14, 8.7D-01, r^2= 2.3D+00 + 66 1.396116 5 C s 55 -0.827715 4 C pz + 74 -0.694881 5 C d 2 24 -0.556124 2 O s + 38 -0.556124 3 O s 62 -0.464078 5 C s + 60 -0.407690 4 C d 2 69 -0.398740 5 C pz + 75 -0.365470 6 H s 77 -0.365470 7 H s + + Vector 69 Occ=0.000000D+00 E= 2.096708D+00 Symmetry=b1 + MO Center= 1.4D-17, -2.2D-14, 8.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.701671 5 C d 1 53 -0.602574 4 C px - 28 0.419424 2 O d -2 42 -0.419424 3 O d -2 - 31 -0.382284 2 O d 1 45 -0.382284 3 O d 1 - 25 0.326969 2 O px 39 0.326969 3 O px - 67 0.276402 5 C px 49 -0.243262 4 C px - - Vector 70 Occ=0.000000D+00 E= 2.119172D+00 Symmetry=b2 - MO Center= -5.4D-17, 1.9D-14, 1.4D+00, r^2= 2.4D+00 + 73 0.701672 5 C d 1 53 -0.602574 4 C px + 28 0.419416 2 O d -2 42 -0.419416 3 O d -2 + 31 -0.382291 2 O d 1 45 -0.382291 3 O d 1 + 25 0.326973 2 O px 39 0.326973 3 O px + 67 0.276400 5 C px 49 -0.243276 4 C px + + Vector 70 Occ=0.000000D+00 E= 2.119176D+00 Symmetry=b2 + MO Center= -4.3D-17, 2.3D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.104918 4 C py 24 1.567558 2 O s - 38 -1.567558 3 O s 68 -1.349462 5 C py - 71 -0.760598 5 C d -1 75 -0.639961 6 H s - 77 0.639961 7 H s 20 -0.504005 2 O s - 34 0.504005 3 O s 27 0.474269 2 O pz - - Vector 71 Occ=0.000000D+00 E= 2.198658D+00 Symmetry=a1 - MO Center= 7.6D-17, -5.2D-14, 1.4D+00, r^2= 1.9D+00 + 54 2.104938 4 C py 24 1.567571 2 O s + 38 -1.567571 3 O s 68 -1.349465 5 C py + 71 -0.760605 5 C d -1 75 -0.639959 6 H s + 77 0.639959 7 H s 20 -0.503999 2 O s + 34 0.503999 3 O s 27 0.474281 2 O pz + + Vector 71 Occ=0.000000D+00 E= 2.198666D+00 Symmetry=a1 + MO Center= 6.6D-17, -5.3D-14, 1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.187546 4 C pz 69 0.743491 5 C pz - 74 -0.672119 5 C d 2 66 -0.598035 5 C s - 72 -0.565098 5 C d 0 24 0.500887 2 O s - 38 0.500887 3 O s 60 0.447671 4 C d 2 - 75 -0.369218 6 H s 77 -0.369218 7 H s - - Vector 72 Occ=0.000000D+00 E= 2.474698D+00 Symmetry=a1 - MO Center= 3.5D-16, -6.2D-16, 1.2D+00, r^2= 1.8D+00 + 55 1.187587 4 C pz 69 0.743504 5 C pz + 74 -0.672095 5 C d 2 66 -0.598112 5 C s + 72 -0.565114 5 C d 0 24 0.500894 2 O s + 38 0.500894 3 O s 60 0.447677 4 C d 2 + 75 -0.369205 6 H s 77 -0.369205 7 H s + + Vector 72 Occ=0.000000D+00 E= 2.474707D+00 Symmetry=a1 + MO Center= 3.3D-16, -2.9D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 3.114833 5 C s 52 -2.482997 4 C s - 55 -2.252515 4 C pz 69 -1.457437 5 C pz - 72 0.863170 5 C d 0 60 0.611459 4 C d 2 - 58 -0.501058 4 C d 0 48 0.421382 4 C s - 51 -0.380878 4 C pz 65 -0.341168 5 C pz - - Vector 73 Occ=0.000000D+00 E= 2.506276D+00 Symmetry=b1 - MO Center= -2.3D-16, -3.3D-14, 5.3D-01, r^2= 1.7D+00 + 66 3.114787 5 C s 52 -2.483004 4 C s + 55 -2.252473 4 C pz 69 -1.457418 5 C pz + 72 0.863165 5 C d 0 60 0.611486 4 C d 2 + 58 -0.501069 4 C d 0 48 0.421363 4 C s + 51 -0.380864 4 C pz 65 -0.341172 5 C pz + + Vector 73 Occ=0.000000D+00 E= 2.506292D+00 Symmetry=b1 + MO Center= -2.3D-16, -3.5D-14, 5.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.891840 4 C d 1 28 -0.583201 2 O d -2 - 42 0.583201 3 O d -2 73 0.456574 5 C d 1 - 25 -0.282783 2 O px 39 -0.282783 3 O px - 53 0.209371 4 C px 49 0.184058 4 C px - 17 -0.068861 1 Na d 1 63 0.060809 5 C px - - Vector 74 Occ=0.000000D+00 E= 2.667937D+00 Symmetry=a2 - MO Center= 5.0D-17, -3.2D-15, 3.2D-01, r^2= 1.6D+00 + 59 0.891846 4 C d 1 28 -0.583214 2 O d -2 + 42 0.583214 3 O d -2 73 0.456561 5 C d 1 + 25 -0.282795 2 O px 39 -0.282795 3 O px + 53 0.209389 4 C px 49 0.184078 4 C px + 17 -0.068862 1 Na d 1 63 0.060809 5 C px + + Vector 74 Occ=0.000000D+00 E= 2.667959D+00 Symmetry=a2 + MO Center= 8.7D-17, -2.5D-15, 3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 1.034831 4 C d -2 28 0.548602 2 O d -2 - 42 0.548602 3 O d -2 31 -0.422552 2 O d 1 - 45 0.422552 3 O d 1 25 0.251436 2 O px - 39 -0.251436 3 O px 70 -0.112630 5 C d -2 - - Vector 75 Occ=0.000000D+00 E= 2.812172D+00 Symmetry=b2 - MO Center= -1.2D-17, -8.7D-15, 5.4D-01, r^2= 2.1D+00 + 56 1.034849 4 C d -2 28 0.548608 2 O d -2 + 42 0.548608 3 O d -2 31 -0.422560 2 O d 1 + 45 0.422560 3 O d 1 25 0.251442 2 O px + 39 -0.251442 3 O px 70 -0.112629 5 C d -2 + + Vector 75 Occ=0.000000D+00 E= 2.812203D+00 Symmetry=b2 + MO Center= -2.7D-17, 1.6D-13, 5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.295646 2 O s 38 -2.295646 3 O s - 54 2.122570 4 C py 27 0.913748 2 O pz - 41 -0.913748 3 O pz 50 0.864021 4 C py - 20 -0.838431 2 O s 34 0.838431 3 O s - 26 0.818864 2 O py 40 0.818864 3 O py - - Vector 76 Occ=0.000000D+00 E= 2.941663D+00 Symmetry=a1 - MO Center= -1.0D-17, -3.4D-13, 1.7D-01, r^2= 2.2D+00 + 24 2.295717 2 O s 38 -2.295717 3 O s + 54 2.122594 4 C py 27 0.913765 2 O pz + 41 -0.913765 3 O pz 50 0.864051 4 C py + 20 -0.838451 2 O s 34 0.838451 3 O s + 26 0.818885 2 O py 40 0.818885 3 O py + + Vector 76 Occ=0.000000D+00 E= 2.941681D+00 Symmetry=a1 + MO Center= -2.9D-17, -4.4D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.599456 4 C s 24 2.493419 2 O s - 38 2.493419 3 O s 55 1.716645 4 C pz - 26 1.438660 2 O py 40 -1.438660 3 O py - 48 -1.375487 4 C s 32 -0.720651 2 O d 2 - 46 -0.720651 3 O d 2 20 -0.715628 2 O s - - Vector 77 Occ=0.000000D+00 E= 3.004023D+00 Symmetry=b2 - MO Center= 6.0D-17, 2.8D-13, 4.9D-01, r^2= 2.1D+00 + 52 -2.599475 4 C s 24 2.493511 2 O s + 38 2.493511 3 O s 55 1.716683 4 C pz + 26 1.438698 2 O py 40 -1.438698 3 O py + 48 -1.375634 4 C s 32 -0.720665 2 O d 2 + 46 -0.720665 3 O d 2 20 -0.715628 2 O s + + Vector 77 Occ=0.000000D+00 E= 3.004033D+00 Symmetry=b2 + MO Center= 6.3D-17, 2.2D-13, 4.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.876126 2 O s 38 -1.876126 3 O s - 54 1.508049 4 C py 57 -1.160991 4 C d -1 - 50 1.124771 4 C py 26 0.912978 2 O py - 40 0.912978 3 O py 32 -0.613736 2 O d 2 - 46 0.613736 3 O d 2 68 -0.574549 5 C py - - Vector 78 Occ=0.000000D+00 E= 3.116073D+00 Symmetry=a1 - MO Center= -3.1D-17, 3.2D-14, 3.7D-01, r^2= 1.8D+00 + 24 1.876101 2 O s 38 -1.876101 3 O s + 54 1.507964 4 C py 57 -1.161000 4 C d -1 + 50 1.124811 4 C py 26 0.912976 2 O py + 40 0.912976 3 O py 32 -0.613747 2 O d 2 + 46 0.613747 3 O d 2 68 -0.574503 5 C py + + Vector 78 Occ=0.000000D+00 E= 3.116101D+00 Symmetry=a1 + MO Center= -3.8D-17, 2.2D-14, 3.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.057780 4 C s 58 -1.000751 4 C d 0 - 60 -0.912475 4 C d 2 24 -0.774403 2 O s - 38 -0.774403 3 O s 29 -0.741790 2 O d -1 - 43 0.741790 3 O d -1 27 -0.623740 2 O pz - 41 -0.623740 3 O pz 48 0.596871 4 C s - + 52 1.057659 4 C s 58 -1.000791 4 C d 0 + 60 -0.912468 4 C d 2 24 -0.774281 2 O s + 38 -0.774281 3 O s 29 -0.741783 2 O d -1 + 43 0.741783 3 O d -1 27 -0.623741 2 O pz + 41 -0.623741 3 O pz 48 0.596864 4 C s + alpha - beta orbital overlaps ----------------------------- @@ -18023,40 +18856,52 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Expectation value of S2: -------------------------- = 0.7546 (Exact = 0.7500) - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.20589046 + x = 0.00000000 y = 0.00000000 z = -0.20589634 moments of inertia (a.u.) ------------------ - 725.098902569653 0.000000000000 0.000000000000 - 0.000000000000 573.759656922194 0.000000000000 - 0.000000000000 0.000000000000 151.339245647458 - + 725.104854343197 0.000000000000 0.000000000000 + 0.000000000000 573.769271621070 0.000000000000 + 0.000000000000 0.000000000000 151.335582722127 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 -2.510462 -2.147276 1.190325 -1.553511 - - 2 2 0 0 -20.400577 -11.225813 -9.174764 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -2.510571 -2.147246 1.190397 -1.553721 + + 2 2 0 0 -20.400541 -11.225802 -9.174740 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -26.416223 -53.190060 -52.021962 78.795799 + 2 0 2 0 -26.416075 -53.189057 -52.021021 78.794003 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.557479 -162.022194 -148.377562 305.842276 - + 2 0 0 2 -4.557267 -162.024542 -148.379736 305.847011 + + +------------------------------------------------------------ +EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=1048576 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 2 1 0 1 1 + data(b): 1.05e+06 5.24e+05 0.00e+00 5.24e+05 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + Parallel integral file used 31 records with 0 large values - + General Information ------------------- SCF calculation type: DFT @@ -18074,7 +18919,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -18083,7 +18928,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -18098,7 +18943,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18113,7 +18958,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -18122,12 +18967,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = open shell @@ -18139,26 +18984,26 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 na 0.000000 0.000000 -3.782268 0.000000 0.000000 -0.000021 - 2 o 0.000000 -2.129270 -0.007114 0.000000 -0.000260 -0.000351 - 3 o 0.000000 2.129270 -0.007114 0.000000 0.000260 -0.000351 - 4 c 0.000000 0.000000 1.133552 0.000000 0.000000 0.000967 - 5 c 0.000000 0.000000 3.910157 0.000000 0.000000 -0.000823 - 6 h 0.000000 -1.768494 4.951503 0.000000 -0.000401 0.000289 - 7 h 0.000000 1.768494 4.951503 0.000000 0.000401 0.000289 - + 1 na 0.000000 0.000000 -3.782320 0.000000 0.000000 -0.000022 + 2 o 0.000000 -2.129243 -0.007096 0.000000 -0.000252 -0.000347 + 3 o 0.000000 2.129243 -0.007096 0.000000 0.000252 -0.000347 + 4 c 0.000000 0.000000 1.133556 0.000000 0.000000 0.000961 + 5 c 0.000000 0.000000 3.910165 0.000000 0.000000 -0.000825 + 6 h 0.000000 -1.768505 4.951505 0.000000 -0.000403 0.000290 + 7 h 0.000000 1.768505 4.951505 0.000000 0.000403 0.000290 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.55 | + | CPU | 0.02 | 1.83 | ---------------------------------------- - | WALL | 0.01 | 0.55 | + | WALL | 0.02 | 1.83 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -390.21386850 -2.3D-05 0.00049 0.00014 0.00355 0.00828 15.1 +@ 4 -390.21386554 -2.3D-05 0.00049 0.00014 0.00355 0.00833 41.5 ok @@ -18167,30 +19012,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 2.29358 0.00002 - 2 Stretch 1 3 2.29358 0.00002 - 3 Stretch 1 4 2.60134 0.00012 - 4 Stretch 2 4 1.27826 0.00027 - 5 Stretch 3 4 1.27826 0.00027 - 6 Stretch 4 5 1.46932 -0.00024 + 1 Stretch 1 2 2.29360 0.00002 + 2 Stretch 1 3 2.29360 0.00002 + 3 Stretch 1 4 2.60137 0.00012 + 4 Stretch 2 4 1.27824 0.00026 + 5 Stretch 3 4 1.27824 0.00026 + 6 Stretch 4 5 1.46932 -0.00025 7 Stretch 5 6 1.08604 0.00049 8 Stretch 5 7 1.08604 0.00049 - 9 Bend 1 2 4 88.75432 -0.00002 - 10 Bend 1 3 4 88.75432 -0.00002 - 11 Bend 1 4 2 61.82173 -0.00007 - 12 Bend 1 4 3 61.82173 -0.00007 - 13 Bend 2 1 3 58.84791 0.00018 - 14 Bend 2 1 4 29.42395 0.00009 - 15 Bend 2 4 3 123.64345 -0.00014 - 16 Bend 2 4 5 118.17827 0.00007 - 17 Bend 3 1 4 29.42395 0.00009 - 18 Bend 3 4 5 118.17827 0.00007 - 19 Bend 4 5 6 120.49093 0.00002 - 20 Bend 4 5 7 120.49093 0.00002 - 21 Bend 6 5 7 119.01814 -0.00003 + 9 Bend 1 2 4 88.75512 -0.00002 + 10 Bend 1 3 4 88.75512 -0.00002 + 11 Bend 1 4 2 61.82169 -0.00007 + 12 Bend 1 4 3 61.82169 -0.00007 + 13 Bend 2 1 3 58.84638 0.00018 + 14 Bend 2 1 4 29.42319 0.00009 + 15 Bend 2 4 3 123.64338 -0.00014 + 16 Bend 2 4 5 118.17831 0.00007 + 17 Bend 3 1 4 29.42319 0.00009 + 18 Bend 3 4 5 118.17831 0.00007 + 19 Bend 4 5 6 120.49067 0.00002 + 20 Bend 4 5 7 120.49067 0.00002 + 21 Bend 6 5 7 119.01867 -0.00003 22 Torsion 1 2 4 3 0.00000 0.00000 23 Torsion 1 2 4 5 180.00000 0.00000 24 Torsion 1 3 4 2 0.00000 0.00000 @@ -18202,22 +19047,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 Torsion 2 4 1 3 180.00000 0.00000 31 Torsion 2 4 5 6 0.00000 0.00000 32 Torsion 2 4 5 7 180.00000 0.00000 - 33 Torsion 3 1 2 4 0.00000 0.00000 + 33 Torsion 3 1 2 4 -0.00000 0.00000 34 Torsion 3 1 5 6 180.00000 0.00000 35 Torsion 3 1 5 7 0.00000 0.00000 36 Torsion 3 4 5 6 180.00000 0.00000 37 Torsion 3 4 5 7 0.00000 0.00000 38 Torsion 1 4 6 5 180.00000 0.00000 39 Torsion 1 4 7 5 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -18232,18 +19077,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + a1 35 a2 7 b1 14 b2 22 - - in cosmo_initialize ... - + + solvent parameters - solvname_short: unkn - solvname_long: unknown + solvname_short: h2o + solvname_long: water dielec: 78.4000 + dielecinf: 1.7769 --------------- -cosmo- solvent @@ -18253,17 +19098,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian - van der Waals surface + solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.78220999 1.755 - 2 0.00000000 -2.12906251 -0.00653820 1.720 - 3 0.00000000 2.12906251 -0.00653820 1.720 - 4 0.00000000 0.00000000 1.13319016 2.000 - 5 0.00000000 0.00000000 3.91087188 2.000 - 6 0.00000000 -1.76789798 4.95072192 1.300 - 7 0.00000000 1.76789798 4.95072192 1.300 + 1 0.00000000 0.00000000 -3.78224158 1.755 + 2 0.00000000 -2.12904396 -0.00652716 1.720 + 3 0.00000000 2.12904396 -0.00652716 1.720 + 4 0.00000000 0.00000000 1.13319385 2.000 + 5 0.00000000 0.00000000 3.91087689 2.000 + 6 0.00000000 -1.76790125 4.95072233 1.300 + 7 0.00000000 1.76790125 4.95072233 1.300 number of segments per atom = 32 number of points per atom = 32 atom ( nspa, nppa ) @@ -18276,8 +19121,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 ( 16, 0 ) 0 7 ( 16, 0 ) 0 number of -cosmo- surface points = 116 - molecular surface = 108.419 angstrom**2 - molecular volume = 86.646 angstrom**3 + molecular surface = 108.420 angstrom**2 + molecular volume = 64.367 angstrom**3 G(cav/disp) = 1.402 kcal/mol -lineq- algorithm = 0 -bem- low level = 2 @@ -18298,7 +19143,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -18316,7 +19161,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -18325,7 +19170,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -18340,7 +19185,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18355,7 +19200,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -18369,16 +19214,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 b1 8 a1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -18386,17 +19231,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 b1 8 a1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -18404,1581 +19249,1663 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - Time after variat. SCF: 15.1 - Time prior to 1st pass: 15.1 - Local filesystem for scratch_dir + + Time after variat. SCF: 41.6 + Time prior to 1st pass: 41.6 Integral file = ./cosmo_h2cco2na_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 590458 + Max. records in memory = 15 Max. records in file = 120111 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.205D+05 #integrals = 1.260D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 0 moved= 0 time= 0.0 +File balance: exchanges= 3 moved= 7 time= 0.0 - Local filesystem for scratch_dir Grid_pts file = ./cosmo_h2cco2na_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 3148859 + Max. records in memory = 12 Max. recs in file = 640547 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.08 25078726 - Stack Space remaining (MW): 26.21 26213516 + Heap Space remaining (MW): 11.97 11971524 + Stack Space remaining (MW): 13.11 13106324 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1648572014 -5.59D+02 1.81D-03 2.75D-03 15.3 + d= 0,ls=0.0,diis 1 -390.1648535253 -5.59D+02 1.81D-03 2.75D-03 42.2 1.81D-03 2.68D-03 - d= 0,ls=0.0,diis 2 -390.1677491126 -2.89D-03 4.63D-04 1.26D-03 15.4 + d= 0,ls=0.0,diis 2 -390.1677454781 -2.89D-03 4.63D-04 1.26D-03 42.4 4.48D-04 1.20D-03 - d= 0,ls=0.0,diis 3 -390.1681834127 -4.34D-04 1.46D-04 2.74D-04 15.5 + d= 0,ls=0.0,diis 3 -390.1681798226 -4.34D-04 1.46D-04 2.74D-04 42.6 1.42D-04 2.69D-04 - d= 0,ls=0.0,diis 4 -390.1682696247 -8.62D-05 4.95D-05 5.32D-05 15.6 + d= 0,ls=0.0,diis 4 -390.1682660328 -8.62D-05 4.95D-05 5.32D-05 42.8 4.88D-05 5.27D-05 - d= 0,ls=0.0,diis 5 -390.1682895104 -1.99D-05 1.36D-05 1.91D-06 15.6 + d= 0,ls=0.0,diis 5 -390.1682859181 -1.99D-05 1.36D-05 1.91D-06 43.0 1.23D-05 1.63D-06 - d= 0,ls=0.0,diis 6 -390.1682904321 -9.22D-07 2.04D-06 1.40D-08 15.7 + d= 0,ls=0.0,diis 6 -390.1682868399 -9.22D-07 2.04D-06 1.40D-08 43.2 2.20D-06 1.61D-08 + Alternative 1 + -atmefc- energy = 0.353989551397 + -elcefc- energy = -0.437775932973 + -efcefc- energy = 0.041893190788 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.041893190788 + -allefc- energy = -0.083786381576 -0.083786381576 + -ecos - energy = 0.395882742185 + Alternative 2 + -atmefc- energy = 0.353989551397 + -elcefc- energy = -0.437775932973 + -allefc- energy = -0.083786381576 + -solnrg- energy = -0.041893190788 + -ecos - energy = 0.395882742185 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.08 25078726 - Stack Space remaining (MW): 26.21 26213516 + Heap Space remaining (MW): 11.97 11971524 + Stack Space remaining (MW): 13.11 13106324 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2101830710 -4.19D-02 1.59D-03 2.50D-03 15.8 + d= 0,ls=0.0,diis 1 -390.2101800435 -4.19D-02 1.59D-03 2.50D-03 43.4 1.60D-03 2.46D-03 - d= 0,ls=0.0,diis 2 -390.2134995018 -3.32D-03 3.78D-04 8.96D-04 15.9 + Alternative 1 + -atmefc- energy = 0.376755194960 + -elcefc- energy = -0.475061129843 + -efcefc- energy = 0.049152967442 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.049152967442 + -allefc- energy = -0.098305934883 -0.098305934883 + -ecos - energy = 0.425908162401 + Alternative 2 + -atmefc- energy = 0.376755194960 + -elcefc- energy = -0.475061129843 + -allefc- energy = -0.098305934883 + -solnrg- energy = -0.049152967442 + -ecos - energy = 0.425908162401 + d= 0,ls=0.0,diis 2 -390.2134965327 -3.32D-03 3.78D-04 8.96D-04 43.7 3.60D-04 8.65D-04 - d= 0,ls=0.0,diis 3 -390.2137330458 -2.34D-04 1.46D-04 3.56D-04 16.0 + Alternative 1 + -atmefc- energy = 0.365398896155 + -elcefc- energy = -0.462587144750 + -efcefc- energy = 0.048594124297 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.048594124297 + -allefc- energy = -0.097188248595 -0.097188248595 + -ecos - energy = 0.413993020453 + Alternative 2 + -atmefc- energy = 0.365398896155 + -elcefc- energy = -0.462587144750 + -allefc- energy = -0.097188248595 + -solnrg- energy = -0.048594124297 + -ecos - energy = 0.413993020453 + d= 0,ls=0.0,diis 3 -390.2137300809 -2.34D-04 1.46D-04 3.56D-04 43.9 1.42D-04 3.50D-04 - d= 0,ls=0.0,diis 4 -390.2138526524 -1.20D-04 4.58D-05 4.12D-05 16.1 + Alternative 1 + -atmefc- energy = 0.367573729509 + -elcefc- energy = -0.465423755997 + -efcefc- energy = 0.048925013244 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.048925013244 + -allefc- energy = -0.097850026487 -0.097850026487 + -ecos - energy = 0.416498742753 + Alternative 2 + -atmefc- energy = 0.367573729509 + -elcefc- energy = -0.465423755997 + -allefc- energy = -0.097850026487 + -solnrg- energy = -0.048925013244 + -ecos - energy = 0.416498742753 + d= 0,ls=0.0,diis 4 -390.2138496826 -1.20D-04 4.58D-05 4.12D-05 44.2 4.53D-05 4.05D-05 - d= 0,ls=0.0,diis 5 -390.2138693270 -1.67D-05 1.02D-05 1.12D-06 16.2 + Alternative 1 + -atmefc- energy = 0.368050133789 + -elcefc- energy = -0.466042876920 + -efcefc- energy = 0.048996371565 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.048996371565 + -allefc- energy = -0.097992743130 -0.097992743130 + -ecos - energy = 0.417046505355 + Alternative 2 + -atmefc- energy = 0.368050133789 + -elcefc- energy = -0.466042876920 + -allefc- energy = -0.097992743130 + -solnrg- energy = -0.048996371565 + -ecos - energy = 0.417046505355 + d= 0,ls=0.0,diis 5 -390.2138663564 -1.67D-05 1.02D-05 1.12D-06 44.4 8.97D-06 9.41D-07 - d= 0,ls=0.0,diis 6 -390.2138698530 -5.26D-07 1.48D-06 1.86D-08 16.3 + Alternative 1 + -atmefc- energy = 0.367602825084 + -elcefc- energy = -0.465618805106 + -efcefc- energy = 0.049007990011 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.049007990011 + -allefc- energy = -0.098015980022 -0.098015980022 + -ecos - energy = 0.416610815095 + Alternative 2 + -atmefc- energy = 0.367602825084 + -elcefc- energy = -0.465618805106 + -allefc- energy = -0.098015980022 + -solnrg- energy = -0.049007990011 + -ecos - energy = 0.416610815095 + d= 0,ls=0.0,diis 6 -390.2138668824 -5.26D-07 1.48D-06 1.86D-08 44.7 1.66D-06 1.98D-08 - Total DFT energy = -390.213869853021 - One electron energy = -877.718046742902 - Coulomb energy = 361.328140746339 - Exchange-Corr. energy = -43.336780175911 - Nuclear repulsion energy = 169.096213908807 + Total DFT energy = -390.213866882431 + One electron energy = -877.718303157959 + Coulomb energy = 361.328276641196 + Exchange-Corr. energy = -43.336790524040 + Nuclear repulsion energy = 169.096339343276 - COSMO energy = 0.416602410645 + COSMO energy = 0.416610815095 - Numeric. integr. density = 41.000002819042 + Numeric. integr. density = 40.999998546082 - Total iterative time = 1.2s + Total iterative time = 3.1s COSMO solvation results ----------------------- - gas phase energy = -390.168290432104 - sol phase energy = -390.213869853021 - (electrostatic) solvation energy = 0.045579420917 ( 28.60 kcal/mol) - + gas phase energy = -390.168286839881 + sol phase energy = -390.213866882431 + (electrostatic) solvation energy = 0.045580042550 ( 28.60 kcal/mol) + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 11.0 11.0 a2 1.0 1.0 b1 3.0 2.0 b2 6.0 6.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-3.844501D+01 Symmetry=a1 - MO Center= -1.4D-23, 2.3D-21, -2.0D+00, r^2= 7.7D-03 + MO Center= -1.5D-23, -1.6D-21, -2.0D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997729 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909418D+01 Symmetry=b2 - MO Center= -1.5D-17, 5.3D-11, -3.4D-03, r^2= 1.3D+00 + MO Center= 1.1D-17, -1.8D-10, -3.4D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703708 2 O s 33 -0.703708 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909411D+01 Symmetry=a1 - MO Center= -1.7D-21, -5.3D-11, -3.4D-03, r^2= 1.3D+00 + MO Center= 9.2D-29, 1.8D-10, -3.4D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703672 2 O s 33 0.703672 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027561D+01 Symmetry=a1 - MO Center= 4.7D-20, -2.5D-17, 6.0D-01, r^2= 2.8D-02 + MO Center= 1.2D-20, -1.8D-17, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995137 4 C s 48 0.036594 4 C s - - Vector 5 Occ=1.000000D+00 E=-1.019454D+01 Symmetry=a1 - MO Center= 3.1D-21, -2.5D-18, 2.1D+00, r^2= 2.8D-02 + + Vector 5 Occ=1.000000D+00 E=-1.019453D+01 Symmetry=a1 + MO Center= 8.8D-21, 2.9D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.994986 5 C s 62 0.035517 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.182395D+00 Symmetry=a1 - MO Center= 4.0D-19, -4.0D-19, -2.0D+00, r^2= 2.1D-01 + MO Center= -1.3D-18, -4.7D-19, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026783 1 Na s 1 -0.246127 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.115143D+00 Symmetry=b1 - MO Center= -4.4D-15, 1.0D-16, -2.0D+00, r^2= 2.4D-01 + MO Center= 2.9D-14, -4.8D-18, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.996058 1 Na px - + Vector 8 Occ=1.000000D+00 E=-1.115118D+00 Symmetry=a1 - MO Center= 4.3D-15, 9.5D-16, -2.0D+00, r^2= 3.3D-01 + MO Center= -2.9D-14, 1.7D-16, -2.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.983887 1 Na pz 24 0.040823 2 O s - 38 0.040823 3 O s 20 0.035921 2 O s + 5 0.983888 1 Na pz 24 0.040822 2 O s + 38 0.040822 3 O s 20 0.035921 2 O s 34 0.035921 3 O s 48 0.028661 4 C s - - Vector 9 Occ=1.000000D+00 E=-1.114196D+00 Symmetry=b2 - MO Center= 4.6D-17, -5.0D-16, -2.0D+00, r^2= 2.4D-01 + + Vector 9 Occ=1.000000D+00 E=-1.114197D+00 Symmetry=b2 + MO Center= 2.8D-18, -2.3D-17, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.995054 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.023955D+00 Symmetry=a1 - MO Center= 2.5D-17, 2.3D-14, 1.5D-01, r^2= 1.2D+00 + + Vector 10 Occ=1.000000D+00 E=-1.023959D+00 Symmetry=a1 + MO Center= -2.2D-16, 7.4D-15, 1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.280462 2 O s 34 0.280462 3 O s - 24 0.273527 2 O s 38 0.273527 3 O s - 48 0.255969 4 C s 5 -0.152536 1 Na pz - 47 -0.133369 4 C s 19 -0.129645 2 O s - 33 -0.129645 3 O s 22 0.098715 2 O py - - Vector 11 Occ=1.000000D+00 E=-9.331179D-01 Symmetry=b2 - MO Center= -9.8D-16, -2.0D-14, 1.5D-01, r^2= 1.4D+00 + 20 0.280461 2 O s 34 0.280461 3 O s + 24 0.273525 2 O s 38 0.273525 3 O s + 48 0.255971 4 C s 5 -0.152534 1 Na pz + 47 -0.133370 4 C s 19 -0.129645 2 O s + 33 -0.129645 3 O s 22 0.098716 2 O py + + Vector 11 Occ=1.000000D+00 E=-9.331199D-01 Symmetry=b2 + MO Center= -1.1D-31, -7.6D-15, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.337032 2 O s 38 -0.337032 3 O s - 20 0.331728 2 O s 34 -0.331728 3 O s - 50 -0.255878 4 C py 19 -0.151896 2 O s + 24 0.337029 2 O s 38 -0.337029 3 O s + 20 0.331727 2 O s 34 -0.331727 3 O s + 50 -0.255883 4 C py 19 -0.151896 2 O s 33 0.151896 3 O s 22 0.076150 2 O py - 36 0.076150 3 O py 23 0.050836 2 O pz - - Vector 12 Occ=1.000000D+00 E=-7.152343D-01 Symmetry=a1 - MO Center= -4.2D-16, 1.7D-15, 1.7D+00, r^2= 1.3D+00 + 36 0.076150 3 O py 23 0.050837 2 O pz + + Vector 12 Occ=1.000000D+00 E=-7.152330D-01 Symmetry=a1 + MO Center= -3.1D-16, 2.4D-15, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.376966 5 C s 66 0.374198 5 C s - 51 0.212522 4 C pz 61 -0.191819 5 C s - 48 0.121393 4 C s 75 0.120674 6 H s - 77 0.120674 7 H s 24 -0.114270 2 O s - 38 -0.114270 3 O s 20 -0.096243 2 O s - - Vector 13 Occ=1.000000D+00 E=-5.110805D-01 Symmetry=a1 - MO Center= -8.2D-17, 1.2D-17, 1.2D+00, r^2= 2.7D+00 + 62 0.376966 5 C s 66 0.374199 5 C s + 51 0.212523 4 C pz 61 -0.191820 5 C s + 48 0.121391 4 C s 75 0.120675 6 H s + 77 0.120675 7 H s 24 -0.114268 2 O s + 38 -0.114268 3 O s 20 -0.096241 2 O s + + Vector 13 Occ=1.000000D+00 E=-5.110786D-01 Symmetry=a1 + MO Center= -7.7D-17, 4.8D-15, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.311954 5 C pz 48 -0.270345 4 C s - 52 -0.238178 4 C s 24 0.219852 2 O s - 38 0.219852 3 O s 20 0.143388 2 O s - 34 0.143388 3 O s 66 0.134777 5 C s - 22 -0.133723 2 O py 36 0.133723 3 O py - - Vector 14 Occ=1.000000D+00 E=-4.447843D-01 Symmetry=b2 - MO Center= -5.3D-16, -4.7D-15, 1.5D+00, r^2= 2.7D+00 + 65 0.311954 5 C pz 48 -0.270343 4 C s + 52 -0.238174 4 C s 24 0.219851 2 O s + 38 0.219851 3 O s 20 0.143388 2 O s + 34 0.143388 3 O s 66 0.134776 5 C s + 22 -0.133722 2 O py 36 0.133722 3 O py + + Vector 14 Occ=1.000000D+00 E=-4.447839D-01 Symmetry=b2 + MO Center= -7.6D-17, -6.8D-14, 1.5D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.378229 5 C py 50 0.212542 4 C py + 64 0.378227 5 C py 50 0.212542 4 C py 75 -0.183074 6 H s 77 0.183074 7 H s - 68 0.173596 5 C py 23 -0.163302 2 O pz - 37 0.163302 3 O pz 24 0.160971 2 O s - 38 -0.160971 3 O s 22 -0.120199 2 O py - - Vector 15 Occ=1.000000D+00 E=-4.346435D-01 Symmetry=a1 - MO Center= 7.3D-17, 4.4D-15, 5.3D-01, r^2= 2.4D+00 + 68 0.173595 5 C py 23 -0.163304 2 O pz + 37 0.163304 3 O pz 24 0.160973 2 O s + 38 -0.160973 3 O s 22 -0.120200 2 O py + + Vector 15 Occ=1.000000D+00 E=-4.346439D-01 Symmetry=a1 + MO Center= -3.8D-16, 7.3D-14, 5.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 0.342387 4 C pz 22 -0.303921 2 O py - 36 0.303921 3 O py 65 -0.235290 5 C pz - 24 0.204672 2 O s 38 0.204672 3 O s - 26 -0.177101 2 O py 40 0.177101 3 O py - 69 -0.128609 5 C pz 20 0.112757 2 O s - - Vector 16 Occ=1.000000D+00 E=-4.055755D-01 Symmetry=b1 - MO Center= 1.7D-16, -6.0D-16, 4.2D-01, r^2= 1.7D+00 + 51 0.342384 4 C pz 22 -0.303922 2 O py + 36 0.303922 3 O py 65 -0.235286 5 C pz + 24 0.204674 2 O s 38 0.204674 3 O s + 26 -0.177102 2 O py 40 0.177102 3 O py + 69 -0.128608 5 C pz 20 0.112758 2 O s + + Vector 16 Occ=1.000000D+00 E=-4.055775D-01 Symmetry=b1 + MO Center= 5.1D-16, 4.4D-15, 4.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.365514 4 C px 21 0.303222 2 O px - 35 0.303222 3 O px 25 0.187389 2 O px - 39 0.187389 3 O px 53 0.188059 4 C px - 63 0.172930 5 C px 67 0.105278 5 C px - - Vector 17 Occ=1.000000D+00 E=-3.879659D-01 Symmetry=b2 - MO Center= 5.1D-16, -1.8D-15, 8.0D-01, r^2= 3.1D+00 + 49 0.365515 4 C px 21 0.303223 2 O px + 35 0.303223 3 O px 25 0.187389 2 O px + 39 0.187389 3 O px 53 0.188058 4 C px + 63 0.172926 5 C px 67 0.105276 5 C px + + Vector 17 Occ=1.000000D+00 E=-3.879663D-01 Symmetry=b2 + MO Center= -2.7D-16, -1.1D-14, 8.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.299501 4 C py 64 -0.267052 5 C py - 22 -0.255487 2 O py 36 -0.255487 3 O py + 50 0.299501 4 C py 64 -0.267053 5 C py + 22 -0.255486 2 O py 36 -0.255486 3 O py 23 -0.194276 2 O pz 37 0.194276 3 O pz - 26 -0.153721 2 O py 40 -0.153721 3 O py + 26 -0.153720 2 O py 40 -0.153720 3 O py 75 0.154239 6 H s 77 -0.154239 7 H s - - Vector 18 Occ=1.000000D+00 E=-2.650195D-01 Symmetry=a1 - MO Center= -1.1D-16, 2.0D-14, 2.2D-01, r^2= 2.3D+00 + + Vector 18 Occ=1.000000D+00 E=-2.650188D-01 Symmetry=a1 + MO Center= -2.5D-17, 1.8D-14, 2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.403503 2 O pz 37 0.403503 3 O pz - 27 0.281417 2 O pz 41 0.281417 3 O pz - 65 0.239634 5 C pz 66 -0.232673 5 C s - 6 -0.182336 1 Na s 51 -0.128571 4 C pz - 69 0.110395 5 C pz 76 0.100872 6 H s - - Vector 19 Occ=1.000000D+00 E=-2.623800D-01 Symmetry=a2 - MO Center= -3.3D-15, 2.7D-14, 8.2D-03, r^2= 1.8D+00 + 23 0.403501 2 O pz 37 0.403501 3 O pz + 27 0.281415 2 O pz 41 0.281415 3 O pz + 65 0.239638 5 C pz 66 -0.232676 5 C s + 6 -0.182335 1 Na s 51 -0.128573 4 C pz + 69 0.110399 5 C pz 76 0.100873 6 H s + + Vector 19 Occ=1.000000D+00 E=-2.623795D-01 Symmetry=a2 + MO Center= 7.9D-17, 3.7D-15, 8.2D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.456673 2 O px 35 -0.456673 3 O px + 21 0.456674 2 O px 35 -0.456674 3 O px 25 0.356784 2 O px 39 -0.356784 3 O px - 56 -0.040946 4 C d -2 - - Vector 20 Occ=1.000000D+00 E=-2.415305D-01 Symmetry=b2 - MO Center= 4.0D-15, -2.3D-14, 9.0D-02, r^2= 2.1D+00 + 56 -0.040947 4 C d -2 + + Vector 20 Occ=1.000000D+00 E=-2.415292D-01 Symmetry=b2 + MO Center= 1.7D-16, -2.0D-14, 9.0D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.336490 2 O pz 37 0.336490 3 O pz - 22 0.320874 2 O py 36 0.320874 3 O py - 26 0.258904 2 O py 40 0.258904 3 O py + 22 0.320875 2 O py 36 0.320875 3 O py + 26 0.258905 2 O py 40 0.258905 3 O py 27 -0.228355 2 O pz 41 0.228355 3 O pz - 54 0.148997 4 C py 64 -0.074331 5 C py - - Vector 21 Occ=1.000000D+00 E=-2.313021D-01 Symmetry=b1 - MO Center= 2.5D-17, -2.8D-14, 1.7D+00, r^2= 1.9D+00 + 54 0.148999 4 C py 64 -0.074331 5 C py + + Vector 21 Occ=1.000000D+00 E=-2.313013D-01 Symmetry=b1 + MO Center= 1.4D-16, -9.6D-15, 1.7D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 0.550088 5 C px 67 0.470453 5 C px - 21 -0.207695 2 O px 35 -0.207695 3 O px - 25 -0.155467 2 O px 39 -0.155467 3 O px - 7 -0.043863 1 Na px 59 -0.031684 4 C d 1 - 49 0.030269 4 C px - - Vector 22 Occ=0.000000D+00 E=-4.137542D-03 Symmetry=a1 - MO Center= 6.7D-15, -5.9D-15, -2.3D+00, r^2= 9.0D+00 + 63 0.550090 5 C px 67 0.470456 5 C px + 21 -0.207692 2 O px 35 -0.207692 3 O px + 25 -0.155464 2 O px 39 -0.155464 3 O px + 7 -0.043862 1 Na px 59 -0.031684 4 C d 1 + 49 0.030267 4 C px + + Vector 22 Occ=0.000000D+00 E=-4.137594D-03 Symmetry=a1 + MO Center= 1.8D-16, -9.7D-16, -2.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.141338 1 Na s 2 -0.199679 1 Na s - 66 -0.189363 5 C s 24 -0.130562 2 O s - 38 -0.130562 3 O s 9 -0.111019 1 Na pz - 6 -0.092456 1 Na s 23 0.067561 2 O pz - 37 0.067561 3 O pz 20 -0.059450 2 O s - - Vector 23 Occ=0.000000D+00 E= 2.857914D-02 Symmetry=b1 - MO Center= 3.7D-15, 8.2D-16, -2.0D+00, r^2= 1.4D+01 + 10 1.141333 1 Na s 2 -0.199679 1 Na s + 66 -0.189362 5 C s 24 -0.130559 2 O s + 38 -0.130559 3 O s 9 -0.111018 1 Na pz + 6 -0.092451 1 Na s 23 0.067562 2 O pz + 37 0.067562 3 O pz 20 -0.059449 2 O s + + Vector 23 Occ=0.000000D+00 E= 2.857916D-02 Symmetry=b1 + MO Center= 7.1D-15, 6.5D-16, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.022673 1 Na px 49 -0.150125 4 C px - 53 -0.149519 4 C px 3 -0.058926 1 Na px - 67 0.051854 5 C px 7 -0.030101 1 Na px - - Vector 24 Occ=0.000000D+00 E= 2.916862D-02 Symmetry=b2 - MO Center= 3.8D-16, 2.0D-14, -2.1D+00, r^2= 1.5D+01 + 11 1.022675 1 Na px 49 -0.150117 4 C px + 53 -0.149511 4 C px 3 -0.058926 1 Na px + 67 0.051850 5 C px 7 -0.030102 1 Na px + + Vector 24 Occ=0.000000D+00 E= 2.916860D-02 Symmetry=b2 + MO Center= -3.5D-16, -5.8D-15, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.086428 1 Na py 24 0.112672 2 O s - 38 -0.112672 3 O s 8 -0.090100 1 Na py - 50 0.052805 4 C py 26 -0.050043 2 O py - 40 -0.050043 3 O py 4 -0.049082 1 Na py + 12 1.086426 1 Na py 24 0.112670 2 O s + 38 -0.112670 3 O s 8 -0.090098 1 Na py + 50 0.052804 4 C py 26 -0.050043 2 O py + 40 -0.050043 3 O py 4 -0.049083 1 Na py 20 0.047935 2 O s 34 -0.047935 3 O s - - Vector 25 Occ=0.000000D+00 E= 3.527278D-02 Symmetry=a1 - MO Center= -5.0D-15, -1.5D-14, -1.7D+00, r^2= 1.6D+01 + + Vector 25 Occ=0.000000D+00 E= 3.527297D-02 Symmetry=a1 + MO Center= -4.9D-15, 2.8D-15, -1.7D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.224489 1 Na pz 10 0.453735 1 Na s - 6 -0.355673 1 Na s 66 -0.249716 5 C s - 9 -0.230882 1 Na pz 24 -0.178397 2 O s - 38 -0.178397 3 O s 55 -0.111788 4 C pz - 52 -0.097578 4 C s 76 0.093973 6 H s - - Vector 26 Occ=0.000000D+00 E= 8.304890D-02 Symmetry=b1 - MO Center= -1.3D-15, 1.2D-15, 5.3D-01, r^2= 2.6D+00 + 13 1.224489 1 Na pz 10 0.453736 1 Na s + 6 -0.355671 1 Na s 66 -0.249718 5 C s + 9 -0.230881 1 Na pz 24 -0.178396 2 O s + 38 -0.178396 3 O s 55 -0.111782 4 C pz + 52 -0.097585 4 C s 76 0.093974 6 H s + + Vector 26 Occ=0.000000D+00 E= 8.305377D-02 Symmetry=b1 + MO Center= -2.0D-16, -8.5D-17, 5.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.635312 4 C px 49 0.575993 4 C px - 67 -0.354805 5 C px 25 -0.342358 2 O px - 39 -0.342358 3 O px 21 -0.298818 2 O px - 35 -0.298818 3 O px 11 0.247748 1 Na px - 63 -0.229751 5 C px 7 -0.152171 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.324765D-01 Symmetry=a1 - MO Center= -4.4D-15, 3.4D-13, -3.0D+00, r^2= 9.5D+00 + 53 0.635321 4 C px 49 0.575995 4 C px + 67 -0.354804 5 C px 25 -0.342364 2 O px + 39 -0.342364 3 O px 21 -0.298818 2 O px + 35 -0.298818 3 O px 11 0.247742 1 Na px + 63 -0.229749 5 C px 7 -0.152182 1 Na px + + Vector 27 Occ=0.000000D+00 E= 1.324761D-01 Symmetry=a1 + MO Center= -2.4D-16, 4.2D-15, -3.0D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.981200 1 Na s 10 -1.705746 1 Na s - 9 -0.421208 1 Na pz 13 0.369244 1 Na pz - 66 0.131626 5 C s 76 -0.094820 6 H s - 78 -0.094820 7 H s 5 0.075285 1 Na pz + 6 1.981206 1 Na s 10 -1.705752 1 Na s + 9 -0.421195 1 Na pz 13 0.369238 1 Na pz + 66 0.131620 5 C s 76 -0.094820 6 H s + 78 -0.094820 7 H s 5 0.075282 1 Na pz 23 0.074880 2 O pz 37 0.074880 3 O pz - - Vector 28 Occ=0.000000D+00 E= 1.502471D-01 Symmetry=a1 - MO Center= -7.9D-16, -1.3D-13, 2.4D+00, r^2= 4.6D+00 + + Vector 28 Occ=0.000000D+00 E= 1.502473D-01 Symmetry=a1 + MO Center= -2.1D-17, 1.4D-17, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.824422 5 C s 76 -1.408024 6 H s - 78 -1.408024 7 H s 69 0.689959 5 C pz - 10 0.380527 1 Na s 13 0.252450 1 Na pz - 65 0.245454 5 C pz 6 -0.231611 1 Na s - 62 0.175314 5 C s 61 -0.121224 5 C s - - Vector 29 Occ=0.000000D+00 E= 1.680515D-01 Symmetry=b2 - MO Center= -5.1D-17, 8.4D-15, 9.2D-01, r^2= 9.6D+00 + 66 1.824416 5 C s 76 -1.408023 6 H s + 78 -1.408023 7 H s 69 0.689962 5 C pz + 10 0.380528 1 Na s 13 0.252450 1 Na pz + 65 0.245456 5 C pz 6 -0.231615 1 Na s + 62 0.175313 5 C s 61 -0.121224 5 C s + + Vector 29 Occ=0.000000D+00 E= 1.680522D-01 Symmetry=b2 + MO Center= -4.8D-17, 3.5D-15, 9.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.265997 6 H s 78 -1.265997 7 H s - 68 1.152319 5 C py 8 0.857293 1 Na py - 12 -0.488230 1 Na py 64 0.331599 5 C py - 54 -0.151945 4 C py 4 -0.135266 1 Na py - 50 0.105707 4 C py 24 0.066668 2 O s - - Vector 30 Occ=0.000000D+00 E= 1.771570D-01 Symmetry=b1 - MO Center= 1.7D-15, 4.5D-16, -2.0D+00, r^2= 7.8D+00 + 76 1.265980 6 H s 78 -1.265980 7 H s + 68 1.152308 5 C py 8 0.857321 1 Na py + 12 -0.488246 1 Na py 64 0.331594 5 C py + 54 -0.151954 4 C py 4 -0.135270 1 Na py + 50 0.105700 4 C py 24 0.066661 2 O s + + Vector 30 Occ=0.000000D+00 E= 1.771569D-01 Symmetry=b1 + MO Center= -2.2D-15, -5.7D-18, -2.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.380552 1 Na px 11 -0.862100 1 Na px - 3 -0.222568 1 Na px 25 -0.092640 2 O px - 39 -0.092640 3 O px 21 -0.089653 2 O px - 35 -0.089653 3 O px 53 0.060285 4 C px - 63 0.040623 5 C px 49 0.027918 4 C px - - Vector 31 Occ=0.000000D+00 E= 1.994604D-01 Symmetry=b2 - MO Center= -6.5D-16, 1.3D-13, -4.7D-01, r^2= 1.1D+01 + 7 1.380550 1 Na px 11 -0.862099 1 Na px + 3 -0.222568 1 Na px 25 -0.092642 2 O px + 39 -0.092642 3 O px 21 -0.089655 2 O px + 35 -0.089655 3 O px 53 0.060295 4 C px + 63 0.040621 5 C px 49 0.027924 4 C px + + Vector 31 Occ=0.000000D+00 E= 1.994601D-01 Symmetry=b2 + MO Center= -4.3D-16, 3.1D-15, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.160699 1 Na py 76 -1.034692 6 H s - 78 1.034692 7 H s 68 -0.916941 5 C py - 12 -0.696773 1 Na py 64 -0.275500 5 C py - 4 -0.175576 1 Na py 54 0.171538 4 C py - 24 0.163283 2 O s 38 -0.163283 3 O s - - Vector 32 Occ=0.000000D+00 E= 2.324360D-01 Symmetry=a1 - MO Center= -2.4D-16, -3.6D-13, -1.0D+00, r^2= 8.1D+00 + 8 1.160675 1 Na py 76 -1.034728 6 H s + 78 1.034728 7 H s 68 -0.916977 5 C py + 12 -0.696762 1 Na py 64 -0.275508 5 C py + 4 -0.175573 1 Na py 54 0.171550 4 C py + 24 0.163284 2 O s 38 -0.163284 3 O s + + Vector 32 Occ=0.000000D+00 E= 2.324357D-01 Symmetry=a1 + MO Center= -2.8D-16, -1.1D-14, -1.0D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.482031 1 Na pz 52 1.276188 4 C s - 66 -1.195109 5 C s 69 0.895696 5 C pz - 6 0.882842 1 Na s 55 0.854689 4 C pz - 13 -0.732099 1 Na pz 10 -0.501514 1 Na s - 24 -0.332340 2 O s 38 -0.332340 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.799975D-01 Symmetry=a1 - MO Center= -1.2D-15, 1.9D-14, 9.5D-01, r^2= 5.3D+00 + 9 1.482047 1 Na pz 52 1.276091 4 C s + 66 -1.195064 5 C s 69 0.895641 5 C pz + 6 0.882825 1 Na s 55 0.854658 4 C pz + 13 -0.732105 1 Na pz 10 -0.501499 1 Na s + 24 -0.332320 2 O s 38 -0.332320 3 O s + + Vector 33 Occ=0.000000D+00 E= 2.799994D-01 Symmetry=a1 + MO Center= -2.2D-16, 7.7D-16, 9.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.909836 4 C s 69 1.924742 5 C pz - 66 -1.521272 5 C s 55 1.146186 4 C pz - 9 -0.657897 1 Na pz 6 -0.385258 1 Na s - 76 -0.363534 6 H s 78 -0.363534 7 H s - 27 -0.355358 2 O pz 41 -0.355358 3 O pz - - Vector 34 Occ=0.000000D+00 E= 3.714338D-01 Symmetry=a1 - MO Center= 4.3D-17, 5.3D-15, -4.9D-02, r^2= 3.7D+00 + 52 2.909880 4 C s 69 1.924805 5 C pz + 66 -1.521361 5 C s 55 1.146270 4 C pz + 9 -0.657837 1 Na pz 6 -0.385217 1 Na s + 76 -0.363524 6 H s 78 -0.363524 7 H s + 27 -0.355360 2 O pz 41 -0.355360 3 O pz + + Vector 34 Occ=0.000000D+00 E= 3.714405D-01 Symmetry=a1 + MO Center= -2.9D-16, -8.7D-14, -4.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.938055 4 C pz 52 -1.429954 4 C s - 24 1.035064 2 O s 38 1.035064 3 O s - 66 -1.028778 5 C s 69 0.996072 5 C pz - 26 0.764770 2 O py 40 -0.764770 3 O py - 51 0.416465 4 C pz 10 0.302903 1 Na s - - Vector 35 Occ=0.000000D+00 E= 3.828900D-01 Symmetry=b2 - MO Center= 1.8D-16, -5.3D-15, 6.0D-01, r^2= 4.7D+00 + 55 1.938032 4 C pz 52 -1.430152 4 C s + 24 1.035119 2 O s 38 1.035119 3 O s + 66 -1.028714 5 C s 69 0.995976 5 C pz + 26 0.764783 2 O py 40 -0.764783 3 O py + 51 0.416426 4 C pz 10 0.302906 1 Na s + + Vector 35 Occ=0.000000D+00 E= 3.828925D-01 Symmetry=b2 + MO Center= -2.7D-16, 1.0D-13, 6.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.585457 4 C py 24 1.554786 2 O s - 38 -1.554786 3 O s 68 -0.987726 5 C py - 76 -0.773170 6 H s 78 0.773170 7 H s - 26 0.496016 2 O py 40 0.496016 3 O py - 27 0.465623 2 O pz 41 -0.465623 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.133084D-01 Symmetry=a2 - MO Center= 3.9D-16, 9.1D-16, -2.0D+00, r^2= 2.8D+00 + 54 2.585496 4 C py 24 1.554819 2 O s + 38 -1.554819 3 O s 68 -0.987720 5 C py + 76 -0.773153 6 H s 78 0.773153 7 H s + 26 0.496012 2 O py 40 0.496012 3 O py + 27 0.465626 2 O pz 41 -0.465626 3 O pz + + Vector 36 Occ=0.000000D+00 E= 4.133081D-01 Symmetry=a2 + MO Center= 8.7D-16, 1.2D-15, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.996763 1 Na d -2 21 0.094478 2 O px - 35 -0.094478 3 O px - - Vector 37 Occ=0.000000D+00 E= 4.168122D-01 Symmetry=b1 - MO Center= 2.1D-16, 2.8D-15, -1.8D+00, r^2= 3.1D+00 + 14 0.996762 1 Na d -2 21 0.094476 2 O px + 35 -0.094476 3 O px + + Vector 37 Occ=0.000000D+00 E= 4.168113D-01 Symmetry=b1 + MO Center= 5.7D-15, 2.8D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.961749 1 Na d 1 53 -0.249425 4 C px - 49 0.219814 4 C px 21 0.137641 2 O px - 35 0.137641 3 O px 25 0.095735 2 O px - 39 0.095735 3 O px 67 0.074130 5 C px - 63 -0.035215 5 C px 31 -0.029237 2 O d 1 - - Vector 38 Occ=0.000000D+00 E= 4.200755D-01 Symmetry=a1 - MO Center= 5.8D-16, -3.0D-14, -1.6D+00, r^2= 4.1D+00 + 17 0.961746 1 Na d 1 53 -0.249433 4 C px + 49 0.219812 4 C px 21 0.137641 2 O px + 35 0.137641 3 O px 25 0.095733 2 O px + 39 0.095733 3 O px 67 0.074132 5 C px + 63 -0.035214 5 C px 31 -0.029238 2 O d 1 + + Vector 38 Occ=0.000000D+00 E= 4.200760D-01 Symmetry=a1 + MO Center= -4.6D-15, -9.1D-15, -1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.922809 1 Na d 2 55 0.728366 4 C pz - 69 0.679471 5 C pz 66 -0.535035 5 C s - 24 0.326880 2 O s 38 0.326880 3 O s - 51 0.254152 4 C pz 26 0.245920 2 O py - 40 -0.245920 3 O py 16 0.241692 1 Na d 0 - - Vector 39 Occ=0.000000D+00 E= 5.370405D-01 Symmetry=b2 - MO Center= -4.3D-17, -1.1D-14, -1.5D+00, r^2= 4.3D+00 + 18 0.922800 1 Na d 2 55 0.728475 4 C pz + 69 0.679505 5 C pz 66 -0.535075 5 C s + 24 0.326961 2 O s 38 0.326961 3 O s + 51 0.254171 4 C pz 26 0.245976 2 O py + 40 -0.245976 3 O py 16 0.241671 1 Na d 0 + + Vector 39 Occ=0.000000D+00 E= 5.370377D-01 Symmetry=b2 + MO Center= -5.6D-17, -2.1D-14, -1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.155426 1 Na d -1 54 -1.024727 4 C py - 8 0.406402 1 Na py 27 -0.405180 2 O pz - 41 0.405180 3 O pz 24 -0.272385 2 O s - 38 0.272385 3 O s 23 -0.246389 2 O pz - 37 0.246389 3 O pz 76 0.229028 6 H s - - Vector 40 Occ=0.000000D+00 E= 5.384855D-01 Symmetry=b1 - MO Center= -3.2D-16, 2.0D-17, 1.9D+00, r^2= 2.5D+00 + 15 1.155411 1 Na d -1 54 -1.024837 4 C py + 8 0.406380 1 Na py 27 -0.405184 2 O pz + 41 0.405184 3 O pz 24 -0.272457 2 O s + 38 0.272457 3 O s 23 -0.246387 2 O pz + 37 0.246387 3 O pz 76 0.229034 6 H s + + Vector 40 Occ=0.000000D+00 E= 5.384859D-01 Symmetry=b1 + MO Center= 1.1D-16, 3.3D-17, 1.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 -1.015013 5 C px 63 0.981172 5 C px - 49 0.362900 4 C px 53 -0.244717 4 C px - 11 0.148280 1 Na px 17 -0.089756 1 Na d 1 + 67 -1.015010 5 C px 63 0.981171 5 C px + 49 0.362902 4 C px 53 -0.244722 4 C px + 11 0.148279 1 Na px 17 -0.089757 1 Na d 1 7 -0.062330 1 Na px 21 0.048544 2 O px 35 0.048544 3 O px 73 0.027865 5 C d 1 - - Vector 41 Occ=0.000000D+00 E= 5.611770D-01 Symmetry=a1 - MO Center= -5.9D-16, 3.1D-14, -1.0D+00, r^2= 4.7D+00 + + Vector 41 Occ=0.000000D+00 E= 5.611752D-01 Symmetry=a1 + MO Center= -9.7D-17, 3.1D-14, -1.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.087076 1 Na d 0 9 0.949961 1 Na pz - 69 0.826065 5 C pz 6 0.720918 1 Na s - 55 0.572978 4 C pz 48 -0.407274 4 C s - 18 -0.361268 1 Na d 2 52 0.303576 4 C s - 66 -0.293599 5 C s 27 0.289609 2 O pz - - Vector 42 Occ=0.000000D+00 E= 5.841123D-01 Symmetry=a1 - MO Center= -6.8D-16, 1.7D-15, 1.7D+00, r^2= 2.9D+00 + 16 1.087081 1 Na d 0 9 0.949938 1 Na pz + 69 0.825981 5 C pz 6 0.720881 1 Na s + 55 0.572948 4 C pz 48 -0.407256 4 C s + 18 -0.361258 1 Na d 2 52 0.303419 4 C s + 66 -0.293567 5 C s 27 0.289619 2 O pz + + Vector 42 Occ=0.000000D+00 E= 5.841135D-01 Symmetry=a1 + MO Center= -2.8D-16, 6.3D-15, 1.7D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.431664 5 C pz 52 1.075117 4 C s - 65 -0.818988 5 C pz 51 -0.597314 4 C pz - 55 0.583452 4 C pz 75 -0.301514 6 H s - 77 -0.301514 7 H s 16 -0.236929 1 Na d 0 - 66 -0.194025 5 C s 76 -0.137500 6 H s - - Vector 43 Occ=0.000000D+00 E= 6.428036D-01 Symmetry=b2 - MO Center= -3.9D-17, -5.0D-15, 6.2D-01, r^2= 1.7D+00 + 69 1.431689 5 C pz 52 1.075224 4 C s + 65 -0.818991 5 C pz 51 -0.597316 4 C pz + 55 0.583450 4 C pz 75 -0.301528 6 H s + 77 -0.301528 7 H s 16 -0.236876 1 Na d 0 + 66 -0.194015 5 C s 76 -0.137498 6 H s + + Vector 43 Occ=0.000000D+00 E= 6.428131D-01 Symmetry=b2 + MO Center= -5.8D-17, -5.9D-15, 6.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.198757 4 C py 50 -1.047749 4 C py - 24 0.434841 2 O s 38 -0.434841 3 O s - 22 -0.252242 2 O py 36 -0.252242 3 O py - 68 0.247126 5 C py 76 0.215523 6 H s - 78 -0.215523 7 H s 57 -0.131821 4 C d -1 - - Vector 44 Occ=0.000000D+00 E= 6.641327D-01 Symmetry=b1 - MO Center= -5.0D-16, -5.2D-16, 7.7D-01, r^2= 3.3D+00 + 54 1.198680 4 C py 50 -1.047756 4 C py + 24 0.434806 2 O s 38 -0.434806 3 O s + 22 -0.252243 2 O py 36 -0.252243 3 O py + 68 0.247141 5 C py 76 0.215547 6 H s + 78 -0.215547 7 H s 57 -0.131828 4 C d -1 + + Vector 44 Occ=0.000000D+00 E= 6.641314D-01 Symmetry=b1 + MO Center= -3.4D-16, -5.4D-16, 7.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.648960 4 C px 49 -0.915828 4 C px - 67 -0.901196 5 C px 63 0.380630 5 C px - 17 0.372350 1 Na d 1 25 -0.205043 2 O px - 39 -0.205043 3 O px 7 -0.168540 1 Na px - 28 -0.050334 2 O d -2 42 0.050334 3 O d -2 - - Vector 45 Occ=0.000000D+00 E= 6.867898D-01 Symmetry=a1 - MO Center= 1.4D-15, -8.4D-15, 1.3D+00, r^2= 3.2D+00 + 53 1.648959 4 C px 49 -0.915825 4 C px + 67 -0.901198 5 C px 63 0.380633 5 C px + 17 0.372347 1 Na d 1 25 -0.205046 2 O px + 39 -0.205046 3 O px 7 -0.168535 1 Na px + 28 -0.050335 2 O d -2 42 0.050335 3 O d -2 + + Vector 45 Occ=0.000000D+00 E= 6.867916D-01 Symmetry=a1 + MO Center= 2.3D-16, -5.2D-15, 1.3D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.296203 4 C s 66 0.996700 5 C s - 48 -0.955886 4 C s 62 -0.919840 5 C s - 75 -0.426201 6 H s 77 -0.426201 7 H s - 65 0.321287 5 C pz 10 -0.274170 1 Na s - 16 -0.264770 1 Na d 0 13 -0.253520 1 Na pz - - Vector 46 Occ=0.000000D+00 E= 8.314528D-01 Symmetry=b2 - MO Center= -8.4D-16, 3.9D-14, 2.0D+00, r^2= 3.0D+00 + 52 1.296138 4 C s 66 0.996708 5 C s + 48 -0.955888 4 C s 62 -0.919837 5 C s + 75 -0.426198 6 H s 77 -0.426198 7 H s + 65 0.321302 5 C pz 10 -0.274164 1 Na s + 16 -0.264760 1 Na d 0 13 -0.253516 1 Na pz + + Vector 46 Occ=0.000000D+00 E= 8.314534D-01 Symmetry=b2 + MO Center= 1.1D-17, 2.6D-15, 2.0D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 3.599190 5 C py 54 -2.540988 4 C py - 76 1.981766 6 H s 78 -1.981766 7 H s - 64 -1.153389 5 C py 24 -1.126735 2 O s - 38 1.126735 3 O s 27 -0.401316 2 O pz - 41 0.401316 3 O pz 26 -0.337456 2 O py - - Vector 47 Occ=0.000000D+00 E= 8.935491D-01 Symmetry=a1 - MO Center= 4.6D-17, 9.1D-14, 6.4D-01, r^2= 4.3D+00 + 68 3.599196 5 C py 54 -2.540997 4 C py + 76 1.981761 6 H s 78 -1.981761 7 H s + 64 -1.153389 5 C py 24 -1.126751 2 O s + 38 1.126751 3 O s 27 -0.401315 2 O pz + 41 0.401315 3 O pz 26 -0.337456 2 O py + + Vector 47 Occ=0.000000D+00 E= 8.935448D-01 Symmetry=a1 + MO Center= 1.5D-16, 6.2D-15, 6.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.620064 4 C s 55 -2.032971 4 C pz - 48 -1.188477 4 C s 9 -1.145985 1 Na pz - 24 -1.095738 2 O s 38 -1.095738 3 O s - 6 -0.924848 1 Na s 16 -0.753406 1 Na d 0 - 66 0.720764 5 C s 76 -0.640789 6 H s - - Vector 48 Occ=0.000000D+00 E= 9.351188D-01 Symmetry=a1 - MO Center= 2.4D-16, -5.0D-13, 1.5D+00, r^2= 4.7D+00 + 52 3.620050 4 C s 55 -2.033080 4 C pz + 48 -1.188464 4 C s 9 -1.145972 1 Na pz + 24 -1.095789 2 O s 38 -1.095789 3 O s + 6 -0.924829 1 Na s 16 -0.753409 1 Na d 0 + 66 0.720715 5 C s 76 -0.640732 6 H s + + Vector 48 Occ=0.000000D+00 E= 9.351186D-01 Symmetry=a1 + MO Center= -5.1D-18, -4.6D-13, 1.5D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 3.058470 4 C pz 69 1.366055 5 C pz - 62 -1.154413 5 C s 76 -1.136286 6 H s - 78 -1.136286 7 H s 9 0.955170 1 Na pz - 6 0.820049 1 Na s 24 0.680132 2 O s - 38 0.680132 3 O s 16 0.661806 1 Na d 0 - - Vector 49 Occ=0.000000D+00 E= 9.396976D-01 Symmetry=b2 - MO Center= 4.3D-16, 2.0D-13, 7.3D-01, r^2= 5.0D+00 + 55 3.058257 4 C pz 69 1.366018 5 C pz + 62 -1.154475 5 C s 76 -1.136337 6 H s + 78 -1.136337 7 H s 9 0.955046 1 Na pz + 6 0.819927 1 Na s 24 0.680110 2 O s + 38 0.680110 3 O s 16 0.661733 1 Na d 0 + + Vector 49 Occ=0.000000D+00 E= 9.396952D-01 Symmetry=b2 + MO Center= 6.6D-16, 2.1D-13, 7.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.769047 4 C py 26 0.916141 2 O py - 40 0.916141 3 O py 24 0.804826 2 O s - 38 -0.804826 3 O s 68 -0.685717 5 C py - 75 -0.538940 6 H s 77 0.538940 7 H s - 27 0.497224 2 O pz 41 -0.497224 3 O pz - - Vector 50 Occ=0.000000D+00 E= 9.566197D-01 Symmetry=a1 - MO Center= 1.3D-16, 2.3D-13, 3.8D-02, r^2= 4.2D+00 + 54 1.769007 4 C py 26 0.916147 2 O py + 40 0.916147 3 O py 24 0.804838 2 O s + 38 -0.804838 3 O s 68 -0.685667 5 C py + 75 -0.538937 6 H s 77 0.538937 7 H s + 27 0.497226 2 O pz 41 -0.497226 3 O pz + + Vector 50 Occ=0.000000D+00 E= 9.566202D-01 Symmetry=a1 + MO Center= 9.9D-18, 2.8D-13, 3.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.426742 4 C s 66 -2.111741 5 C s - 26 -1.030345 2 O py 40 1.030345 3 O py - 55 0.825893 4 C pz 69 0.628288 5 C pz - 62 0.617597 5 C s 22 0.575649 2 O py - 36 -0.575649 3 O py 6 0.431401 1 Na s - - Vector 51 Occ=0.000000D+00 E= 9.834737D-01 Symmetry=a2 - MO Center= 1.2D-15, -1.9D-14, -1.4D-02, r^2= 2.7D+00 + 52 2.426691 4 C s 66 -2.111640 5 C s + 26 -1.030333 2 O py 40 1.030333 3 O py + 55 0.826022 4 C pz 69 0.628342 5 C pz + 62 0.617506 5 C s 22 0.575651 2 O py + 36 -0.575651 3 O py 6 0.431432 1 Na s + + Vector 51 Occ=0.000000D+00 E= 9.834743D-01 Symmetry=a2 + MO Center= 5.7D-17, -4.5D-15, -1.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.803323 2 O px 39 -0.803323 3 O px - 21 -0.676817 2 O px 35 0.676817 3 O px - 14 0.215097 1 Na d -2 70 -0.050742 5 C d -2 - 28 -0.031465 2 O d -2 42 -0.031465 3 O d -2 - - Vector 52 Occ=0.000000D+00 E= 1.082421D+00 Symmetry=b2 - MO Center= -9.0D-16, -6.3D-15, 9.0D-01, r^2= 3.7D+00 + 25 0.803326 2 O px 39 -0.803326 3 O px + 21 -0.676816 2 O px 35 0.676816 3 O px + 14 0.215093 1 Na d -2 70 -0.050742 5 C d -2 + 28 -0.031467 2 O d -2 42 -0.031467 3 O d -2 + + Vector 52 Occ=0.000000D+00 E= 1.082422D+00 Symmetry=b2 + MO Center= -6.4D-16, 1.3D-13, 9.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.359029 4 C py 68 -1.731409 5 C py - 24 0.905321 2 O s 38 -0.905321 3 O s - 75 -0.612856 6 H s 77 0.612856 7 H s - 26 -0.470356 2 O py 40 -0.470356 3 O py - 22 0.406205 2 O py 36 0.406205 3 O py - - Vector 53 Occ=0.000000D+00 E= 1.093111D+00 Symmetry=a1 - MO Center= -2.2D-17, -2.8D-14, 1.2D+00, r^2= 3.9D+00 + 54 2.359045 4 C py 68 -1.731415 5 C py + 24 0.905332 2 O s 38 -0.905332 3 O s + 75 -0.612861 6 H s 77 0.612861 7 H s + 26 -0.470359 2 O py 40 -0.470359 3 O py + 22 0.406202 2 O py 36 0.406202 3 O py + + Vector 53 Occ=0.000000D+00 E= 1.093114D+00 Symmetry=a1 + MO Center= -2.0D-17, -1.5D-13, 1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 6.450628 5 C s 55 -4.903999 4 C pz - 52 -3.243436 4 C s 69 -1.956086 5 C pz - 62 -1.465831 5 C s 48 1.047582 4 C s - 9 -0.850875 1 Na pz 6 -0.781107 1 Na s - 26 -0.702974 2 O py 40 0.702974 3 O py - - Vector 54 Occ=0.000000D+00 E= 1.109223D+00 Symmetry=b1 - MO Center= 7.8D-17, 1.9D-14, -2.3D-02, r^2= 3.1D+00 + 66 6.450669 5 C s 55 -4.904050 4 C pz + 52 -3.243531 4 C s 69 -1.956108 5 C pz + 62 -1.465824 5 C s 48 1.047599 4 C s + 9 -0.850855 1 Na pz 6 -0.781080 1 Na s + 26 -0.702960 2 O py 40 0.702960 3 O py + + Vector 54 Occ=0.000000D+00 E= 1.109225D+00 Symmetry=b1 + MO Center= -2.3D-17, 5.2D-15, -2.3D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.058824 2 O px 39 1.058824 3 O px - 53 -0.825320 4 C px 21 -0.662195 2 O px + 25 1.058830 2 O px 39 1.058830 3 O px + 53 -0.825340 4 C px 21 -0.662195 2 O px 35 -0.662195 3 O px 17 0.262084 1 Na d 1 - 7 -0.198693 1 Na px 67 0.146274 5 C px - 49 0.111630 4 C px 73 -0.065373 5 C d 1 - - Vector 55 Occ=0.000000D+00 E= 1.178655D+00 Symmetry=a1 - MO Center= 2.2D-17, -8.3D-15, 1.9D-01, r^2= 3.5D+00 + 7 -0.198690 1 Na px 67 0.146280 5 C px + 49 0.111632 4 C px 73 -0.065374 5 C d 1 + + Vector 55 Occ=0.000000D+00 E= 1.178656D+00 Symmetry=a1 + MO Center= 2.7D-17, -4.7D-15, 1.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.842358 4 C s 27 -1.247737 2 O pz - 41 -1.247737 3 O pz 6 -0.887741 1 Na s - 9 -0.852206 1 Na pz 24 -0.700068 2 O s - 38 -0.700068 3 O s 23 0.603577 2 O pz - 37 0.603577 3 O pz 55 -0.532705 4 C pz - - Vector 56 Occ=0.000000D+00 E= 1.326155D+00 Symmetry=b2 - MO Center= -7.7D-17, 4.3D-15, -1.2D-01, r^2= 3.8D+00 + 52 1.842292 4 C s 27 -1.247733 2 O pz + 41 -1.247733 3 O pz 6 -0.887762 1 Na s + 9 -0.852241 1 Na pz 24 -0.700116 2 O s + 38 -0.700116 3 O s 23 0.603575 2 O pz + 37 0.603575 3 O pz 55 -0.532872 4 C pz + + Vector 56 Occ=0.000000D+00 E= 1.326156D+00 Symmetry=b2 + MO Center= -8.1D-17, -1.6D-15, -1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.414887 2 O pz 41 -1.414887 3 O pz - 54 1.155327 4 C py 8 -0.699033 1 Na py - 15 -0.669105 1 Na d -1 23 -0.650860 2 O pz - 37 0.650860 3 O pz 68 0.595212 5 C py - 24 0.433763 2 O s 38 -0.433763 3 O s - - Vector 57 Occ=0.000000D+00 E= 1.375275D+00 Symmetry=b1 - MO Center= 3.2D-17, 7.3D-14, 9.8D-01, r^2= 1.6D+00 + 27 1.414874 2 O pz 41 -1.414874 3 O pz + 54 1.155277 4 C py 8 -0.699010 1 Na py + 15 -0.669094 1 Na d -1 23 -0.650859 2 O pz + 37 0.650859 3 O pz 68 0.595250 5 C py + 24 0.433757 2 O s 38 -0.433757 3 O s + + Vector 57 Occ=0.000000D+00 E= 1.375276D+00 Symmetry=b1 + MO Center= 6.2D-17, 7.3D-14, 9.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.605950 4 C d 1 73 -0.536474 5 C d 1 - 53 0.292528 4 C px 28 0.226726 2 O d -2 - 42 -0.226726 3 O d -2 25 -0.127260 2 O px - 39 -0.127260 3 O px 17 0.118758 1 Na d 1 - 63 0.114619 5 C px 49 -0.100277 4 C px - - Vector 58 Occ=0.000000D+00 E= 1.441801D+00 Symmetry=a2 - MO Center= 1.4D-16, -1.3D-14, 4.2D-01, r^2= 1.6D+00 + 59 0.605950 4 C d 1 73 -0.536472 5 C d 1 + 53 0.292536 4 C px 28 0.226727 2 O d -2 + 42 -0.226727 3 O d -2 25 -0.127266 2 O px + 39 -0.127266 3 O px 17 0.118754 1 Na d 1 + 63 0.114617 5 C px 49 -0.100281 4 C px + + Vector 58 Occ=0.000000D+00 E= 1.441805D+00 Symmetry=a2 + MO Center= 2.1D-16, -1.3D-14, 4.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 0.595051 4 C d -2 28 -0.285283 2 O d -2 - 42 -0.285283 3 O d -2 70 0.279673 5 C d -2 - 31 0.256634 2 O d 1 45 -0.256634 3 O d 1 - 25 0.140191 2 O px 39 -0.140191 3 O px - 14 0.084617 1 Na d -2 21 0.048909 2 O px - - Vector 59 Occ=0.000000D+00 E= 1.652468D+00 Symmetry=a2 - MO Center= -3.0D-17, 6.1D-15, 1.9D+00, r^2= 1.0D+00 + 56 0.595048 4 C d -2 28 -0.285278 2 O d -2 + 42 -0.285278 3 O d -2 70 0.279678 5 C d -2 + 31 0.256638 2 O d 1 45 -0.256638 3 O d 1 + 25 0.140184 2 O px 39 -0.140184 3 O px + 14 0.084614 1 Na d -2 21 0.048917 2 O px + + Vector 59 Occ=0.000000D+00 E= 1.652470D+00 Symmetry=a2 + MO Center= 8.9D-17, 6.4D-15, 1.9D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.953858 5 C d -2 28 0.140383 2 O d -2 - 42 0.140383 3 O d -2 56 -0.115215 4 C d -2 - 31 -0.102342 2 O d 1 45 0.102342 3 O d 1 - 21 -0.057998 2 O px 35 0.057998 3 O px - 25 0.039251 2 O px 39 -0.039251 3 O px - - Vector 60 Occ=0.000000D+00 E= 1.728301D+00 Symmetry=a1 - MO Center= 1.3D-16, 1.8D-15, -1.3D-01, r^2= 2.9D+00 + 70 0.953857 5 C d -2 28 0.140383 2 O d -2 + 42 0.140383 3 O d -2 56 -0.115217 4 C d -2 + 31 -0.102345 2 O d 1 45 0.102345 3 O d 1 + 21 -0.058000 2 O px 35 0.058000 3 O px + 25 0.039253 2 O px 39 -0.039253 3 O px + + Vector 60 Occ=0.000000D+00 E= 1.728302D+00 Symmetry=a1 + MO Center= 1.3D-16, -1.9D-14, -1.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.372334 2 O s 38 2.372334 3 O s - 55 1.612373 4 C pz 20 -1.072221 2 O s - 34 -1.072221 3 O s 26 0.877337 2 O py - 40 -0.877337 3 O py 9 -0.868233 1 Na pz - 6 -0.817357 1 Na s 52 -0.750515 4 C s - - Vector 61 Occ=0.000000D+00 E= 1.768884D+00 Symmetry=a1 - MO Center= 3.2D-17, 8.0D-14, 6.2D-01, r^2= 2.0D+00 + 24 2.372247 2 O s 38 2.372247 3 O s + 55 1.612527 4 C pz 20 -1.072160 2 O s + 34 -1.072160 3 O s 26 0.877308 2 O py + 40 -0.877308 3 O py 9 -0.868201 1 Na pz + 6 -0.817318 1 Na s 52 -0.750285 4 C s + + Vector 61 Occ=0.000000D+00 E= 1.768885D+00 Symmetry=a1 + MO Center= -2.7D-17, 6.9D-14, 6.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.637805 4 C s 24 -1.128434 2 O s - 38 -1.128434 3 O s 66 -1.118755 5 C s - 55 0.726396 4 C pz 48 -0.586153 4 C s - 20 0.551125 2 O s 34 0.551125 3 O s - 27 -0.403952 2 O pz 41 -0.403952 3 O pz - - Vector 62 Occ=0.000000D+00 E= 1.833245D+00 Symmetry=b2 - MO Center= 2.7D-17, 2.2D-13, 1.5D-01, r^2= 2.0D+00 + 52 2.637966 4 C s 24 -1.128746 2 O s + 38 -1.128746 3 O s 66 -1.118672 5 C s + 55 0.726159 4 C pz 48 -0.586100 4 C s + 20 0.551251 2 O s 34 0.551251 3 O s + 27 -0.403910 2 O pz 41 -0.403910 3 O pz + + Vector 62 Occ=0.000000D+00 E= 1.833251D+00 Symmetry=b2 + MO Center= -3.9D-18, 2.1D-13, 1.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.558679 2 O d 0 44 -0.558679 3 O d 0 - 68 0.493647 5 C py 57 -0.477116 4 C d -1 - 24 0.345544 2 O s 38 -0.345544 3 O s - 22 0.275673 2 O py 36 0.275673 3 O py - 15 0.260943 1 Na d -1 8 0.226280 1 Na py - - Vector 63 Occ=0.000000D+00 E= 1.856824D+00 Symmetry=a2 - MO Center= 8.8D-16, 2.2D-11, -4.0D-02, r^2= 1.9D+00 + 30 0.558680 2 O d 0 44 -0.558680 3 O d 0 + 68 0.493482 5 C py 57 -0.477127 4 C d -1 + 24 0.345902 2 O s 38 -0.345902 3 O s + 22 0.275659 2 O py 36 0.275659 3 O py + 15 0.260970 1 Na d -1 8 0.226295 1 Na py + + Vector 63 Occ=0.000000D+00 E= 1.856825D+00 Symmetry=a2 + MO Center= 8.7D-16, 2.3D-11, -4.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.546866 2 O d 1 45 -0.546866 3 O d 1 - 28 0.453179 2 O d -2 42 0.453179 3 O d -2 - 14 0.112870 1 Na d -2 25 0.079485 2 O px - 39 -0.079485 3 O px 21 -0.052435 2 O px - 35 0.052435 3 O px - - Vector 64 Occ=0.000000D+00 E= 1.858657D+00 Symmetry=b1 - MO Center= -2.3D-17, -2.2D-11, 3.0D-01, r^2= 2.4D+00 + 31 0.546862 2 O d 1 45 -0.546862 3 O d 1 + 28 0.453183 2 O d -2 42 0.453183 3 O d -2 + 14 0.112866 1 Na d -2 25 0.079485 2 O px + 39 -0.079485 3 O px 21 -0.052436 2 O px + 35 0.052436 3 O px + + Vector 64 Occ=0.000000D+00 E= 1.858654D+00 Symmetry=b1 + MO Center= -4.2D-17, -2.3D-11, 3.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.594335 2 O d 1 45 0.594335 3 O d 1 - 73 0.439881 5 C d 1 28 0.238458 2 O d -2 - 42 -0.238458 3 O d -2 17 0.190067 1 Na d 1 - 67 0.144611 5 C px 59 0.143068 4 C d 1 - 53 -0.130778 4 C px 7 -0.125102 1 Na px - - Vector 65 Occ=0.000000D+00 E= 1.896931D+00 Symmetry=b2 - MO Center= -7.7D-16, 1.7D-14, 8.0D-02, r^2= 2.5D+00 + 31 0.594332 2 O d 1 45 0.594332 3 O d 1 + 73 0.439891 5 C d 1 28 0.238457 2 O d -2 + 42 -0.238457 3 O d -2 17 0.190062 1 Na d 1 + 67 0.144616 5 C px 59 0.143065 4 C d 1 + 53 -0.130786 4 C px 7 -0.125098 1 Na px + + Vector 65 Occ=0.000000D+00 E= 1.896940D+00 Symmetry=b2 + MO Center= -7.6D-16, 7.7D-14, 8.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 3.367098 4 C py 24 3.180737 2 O s - 38 -3.180737 3 O s 68 -1.535554 5 C py - 20 -1.134900 2 O s 34 1.134900 3 O s - 26 0.744475 2 O py 40 0.744475 3 O py - 76 -0.526835 6 H s 78 0.526835 7 H s - - Vector 66 Occ=0.000000D+00 E= 1.947273D+00 Symmetry=a1 - MO Center= 7.7D-17, -5.7D-14, 4.4D-01, r^2= 2.5D+00 + 54 3.367256 4 C py 24 3.180816 2 O s + 38 -3.180816 3 O s 68 -1.535676 5 C py + 20 -1.134916 2 O s 34 1.134916 3 O s + 26 0.744494 2 O py 40 0.744494 3 O py + 76 -0.526879 6 H s 78 0.526879 7 H s + + Vector 66 Occ=0.000000D+00 E= 1.947278D+00 Symmetry=a1 + MO Center= 1.3D-16, -8.2D-14, 4.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 2.312713 4 C pz 52 -1.809058 4 C s - 66 -1.047936 5 C s 24 1.039808 2 O s - 38 1.039808 3 O s 9 0.774611 1 Na pz - 6 0.715906 1 Na s 26 0.519403 2 O py - 40 -0.519403 3 O py 60 0.495228 4 C d 2 - - Vector 67 Occ=0.000000D+00 E= 1.996165D+00 Symmetry=b2 - MO Center= 1.7D-17, 1.9D-14, 3.5D-01, r^2= 2.3D+00 + 55 2.312723 4 C pz 52 -1.809034 4 C s + 66 -1.047955 5 C s 24 1.039823 2 O s + 38 1.039823 3 O s 9 0.774599 1 Na pz + 6 0.715888 1 Na s 26 0.519403 2 O py + 40 -0.519403 3 O py 60 0.495227 4 C d 2 + + Vector 67 Occ=0.000000D+00 E= 1.996172D+00 Symmetry=b2 + MO Center= 1.4D-17, 1.8D-14, 3.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.343434 4 C py 24 1.492918 2 O s - 38 -1.492918 3 O s 68 -0.934874 5 C py - 27 0.616781 2 O pz 41 -0.616781 3 O pz - 32 0.459867 2 O d 2 46 -0.459867 3 O d 2 - 71 0.426680 5 C d -1 57 -0.413282 4 C d -1 - - Vector 68 Occ=0.000000D+00 E= 2.038997D+00 Symmetry=a1 - MO Center= 7.4D-17, -2.2D-13, 1.2D+00, r^2= 2.4D+00 + 54 2.343280 4 C py 24 1.492797 2 O s + 38 -1.492797 3 O s 68 -0.934775 5 C py + 27 0.616761 2 O pz 41 -0.616761 3 O pz + 32 0.459863 2 O d 2 46 -0.459863 3 O d 2 + 71 0.426684 5 C d -1 57 -0.413284 4 C d -1 + + Vector 68 Occ=0.000000D+00 E= 2.039001D+00 Symmetry=a1 + MO Center= 7.3D-17, -2.2D-13, 1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.555106 5 C s 55 -0.837261 4 C pz - 74 -0.738960 5 C d 2 24 -0.537464 2 O s - 38 -0.537464 3 O s 69 -0.466109 5 C pz - 62 -0.450481 5 C s 75 -0.417899 6 H s - 77 -0.417899 7 H s 30 -0.321879 2 O d 0 - - Vector 69 Occ=0.000000D+00 E= 2.071566D+00 Symmetry=b1 - MO Center= 1.3D-17, -2.5D-14, 8.0D-01, r^2= 2.3D+00 + 66 1.555135 5 C s 55 -0.837268 4 C pz + 74 -0.738964 5 C d 2 24 -0.537459 2 O s + 38 -0.537459 3 O s 69 -0.466127 5 C pz + 62 -0.450488 5 C s 75 -0.417900 6 H s + 77 -0.417900 7 H s 30 -0.321877 2 O d 0 + + Vector 69 Occ=0.000000D+00 E= 2.071572D+00 Symmetry=b1 + MO Center= 3.5D-17, -2.6D-14, 8.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.673166 5 C d 1 53 -0.591421 4 C px - 31 -0.419309 2 O d 1 45 -0.419309 3 O d 1 - 28 0.393131 2 O d -2 42 -0.393131 3 O d -2 - 25 0.314189 2 O px 39 0.314189 3 O px - 67 0.271672 5 C px 49 -0.238304 4 C px - - Vector 70 Occ=0.000000D+00 E= 2.113318D+00 Symmetry=b2 - MO Center= -1.7D-17, 2.5D-14, 1.4D+00, r^2= 2.4D+00 + 73 0.673165 5 C d 1 53 -0.591420 4 C px + 31 -0.419313 2 O d 1 45 -0.419313 3 O d 1 + 28 0.393126 2 O d -2 42 -0.393126 3 O d -2 + 25 0.314192 2 O px 39 0.314192 3 O px + 67 0.271671 5 C px 49 -0.238313 4 C px + + Vector 70 Occ=0.000000D+00 E= 2.113322D+00 Symmetry=b2 + MO Center= -4.3D-17, 2.3D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.119465 4 C py 24 1.576140 2 O s - 38 -1.576140 3 O s 68 -1.355002 5 C py - 71 -0.759870 5 C d -1 75 -0.642650 6 H s - 77 0.642650 7 H s 20 -0.502227 2 O s - 34 0.502227 3 O s 27 0.476905 2 O pz - - Vector 71 Occ=0.000000D+00 E= 2.190422D+00 Symmetry=a1 - MO Center= 6.3D-17, -5.8D-14, 1.3D+00, r^2= 2.0D+00 + 54 2.119478 4 C py 24 1.576149 2 O s + 38 -1.576149 3 O s 68 -1.355008 5 C py + 71 -0.759876 5 C d -1 75 -0.642651 6 H s + 77 0.642651 7 H s 20 -0.502224 2 O s + 34 0.502224 3 O s 27 0.476912 2 O pz + + Vector 71 Occ=0.000000D+00 E= 2.190428D+00 Symmetry=a1 + MO Center= 5.2D-17, -5.6D-14, 1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.255078 4 C pz 69 0.753333 5 C pz - 66 -0.700488 5 C s 74 -0.590379 5 C d 2 - 72 -0.579742 5 C d 0 24 0.550686 2 O s - 38 0.550686 3 O s 60 0.504431 4 C d 2 - 48 0.353491 4 C s 51 0.338708 4 C pz - - Vector 72 Occ=0.000000D+00 E= 2.455567D+00 Symmetry=a1 - MO Center= 3.3D-16, -3.1D-15, 1.2D+00, r^2= 1.8D+00 + 55 1.255104 4 C pz 69 0.753346 5 C pz + 66 -0.700536 5 C s 74 -0.590370 5 C d 2 + 72 -0.579754 5 C d 0 24 0.550687 2 O s + 38 0.550687 3 O s 60 0.504427 4 C d 2 + 48 0.353463 4 C s 51 0.338729 4 C pz + + Vector 72 Occ=0.000000D+00 E= 2.455574D+00 Symmetry=a1 + MO Center= 3.1D-16, -2.7D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 3.042588 5 C s 52 -2.515251 4 C s - 55 -2.235230 4 C pz 69 -1.460876 5 C pz - 72 0.850879 5 C d 0 60 0.629079 4 C d 2 - 58 -0.524916 4 C d 0 48 0.443320 4 C s - 51 -0.385652 4 C pz 65 -0.354986 5 C pz - - Vector 73 Occ=0.000000D+00 E= 2.495161D+00 Symmetry=b1 - MO Center= -2.4D-16, -3.6D-14, 4.8D-01, r^2= 1.7D+00 + 66 3.042558 5 C s 52 -2.515253 4 C s + 55 -2.235200 4 C pz 69 -1.460861 5 C pz + 72 0.850874 5 C d 0 60 0.629097 4 C d 2 + 58 -0.524923 4 C d 0 48 0.443308 4 C s + 51 -0.385643 4 C pz 65 -0.354987 5 C pz + + Vector 73 Occ=0.000000D+00 E= 2.495173D+00 Symmetry=b1 + MO Center= -2.1D-16, -3.5D-14, 4.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.891286 4 C d 1 28 -0.595989 2 O d -2 - 42 0.595989 3 O d -2 73 0.422826 5 C d 1 - 25 -0.293193 2 O px 39 -0.293193 3 O px - 53 0.227994 4 C px 49 0.192727 4 C px - 17 -0.069373 1 Na d 1 7 0.060032 1 Na px - - Vector 74 Occ=0.000000D+00 E= 2.666386D+00 Symmetry=a2 - MO Center= -2.3D-17, -1.5D-15, 3.2D-01, r^2= 1.6D+00 + 59 0.891290 4 C d 1 28 -0.595998 2 O d -2 + 42 0.595998 3 O d -2 73 0.422818 5 C d 1 + 25 -0.293201 2 O px 39 -0.293201 3 O px + 53 0.228006 4 C px 49 0.192739 4 C px + 17 -0.069374 1 Na d 1 7 0.060031 1 Na px + + Vector 74 Occ=0.000000D+00 E= 2.666400D+00 Symmetry=a2 + MO Center= 1.4D-17, -2.2D-15, 3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 1.037331 4 C d -2 28 0.548153 2 O d -2 - 42 0.548153 3 O d -2 31 -0.422135 2 O d 1 - 45 0.422135 3 O d 1 25 0.252143 2 O px - 39 -0.252143 3 O px 70 -0.107036 5 C d -2 - - Vector 75 Occ=0.000000D+00 E= 2.809970D+00 Symmetry=b2 - MO Center= -5.0D-17, 1.1D-13, 5.4D-01, r^2= 2.1D+00 + 56 1.037343 4 C d -2 28 0.548156 2 O d -2 + 42 0.548156 3 O d -2 31 -0.422140 2 O d 1 + 45 0.422140 3 O d 1 25 0.252146 2 O px + 39 -0.252146 3 O px 70 -0.107035 5 C d -2 + + Vector 75 Occ=0.000000D+00 E= 2.809990D+00 Symmetry=b2 + MO Center= -3.5D-17, 6.0D-14, 5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.292638 2 O s 38 -2.292638 3 O s - 54 2.121709 4 C py 27 0.913617 2 O pz - 41 -0.913617 3 O pz 50 0.861094 4 C py - 20 -0.837486 2 O s 34 0.837486 3 O s - 26 0.816894 2 O py 40 0.816894 3 O py - - Vector 76 Occ=0.000000D+00 E= 2.940170D+00 Symmetry=a1 - MO Center= -8.6D-18, -4.3D-13, 1.7D-01, r^2= 2.2D+00 + 24 2.292687 2 O s 38 -2.292687 3 O s + 54 2.121726 4 C py 27 0.913630 2 O pz + 41 -0.913630 3 O pz 50 0.861116 4 C py + 20 -0.837500 2 O s 34 0.837500 3 O s + 26 0.816909 2 O py 40 0.816909 3 O py + + Vector 76 Occ=0.000000D+00 E= 2.940181D+00 Symmetry=a1 + MO Center= -1.8D-17, -5.3D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.602661 4 C s 24 2.495419 2 O s - 38 2.495419 3 O s 55 1.719500 4 C pz - 26 1.440112 2 O py 40 -1.440112 3 O py - 48 -1.375167 4 C s 32 -0.720404 2 O d 2 - 46 -0.720404 3 O d 2 20 -0.715469 2 O s - - Vector 77 Occ=0.000000D+00 E= 3.002187D+00 Symmetry=b2 - MO Center= 7.1D-17, 2.5D-13, 4.8D-01, r^2= 2.1D+00 + 52 -2.602677 4 C s 24 2.495481 2 O s + 38 2.495481 3 O s 55 1.719526 4 C pz + 26 1.440137 2 O py 40 -1.440137 3 O py + 48 -1.375264 4 C s 32 -0.720413 2 O d 2 + 46 -0.720413 3 O d 2 20 -0.715468 2 O s + + Vector 77 Occ=0.000000D+00 E= 3.002194D+00 Symmetry=b2 + MO Center= 5.9D-17, 3.8D-13, 4.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.882860 2 O s 38 -1.882860 3 O s - 54 1.513308 4 C py 57 -1.161307 4 C d -1 - 50 1.129452 4 C py 26 0.915681 2 O py - 40 0.915681 3 O py 32 -0.614649 2 O d 2 - 46 0.614649 3 O d 2 68 -0.573981 5 C py - - Vector 78 Occ=0.000000D+00 E= 3.115225D+00 Symmetry=a1 - MO Center= -3.1D-17, 3.5D-14, 3.7D-01, r^2= 1.8D+00 + 24 1.882842 2 O s 38 -1.882842 3 O s + 54 1.513251 4 C py 57 -1.161314 4 C d -1 + 50 1.129476 4 C py 26 0.915679 2 O py + 40 0.915679 3 O py 32 -0.614655 2 O d 2 + 46 0.614655 3 O d 2 68 -0.573953 5 C py + + Vector 78 Occ=0.000000D+00 E= 3.115244D+00 Symmetry=a1 + MO Center= -3.3D-17, 4.8D-14, 3.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.076084 4 C s 58 -0.998567 4 C d 0 - 60 -0.916683 4 C d 2 24 -0.779641 2 O s - 38 -0.779641 3 O s 29 -0.743739 2 O d -1 - 43 0.743739 3 O d -1 27 -0.625380 2 O pz - 41 -0.625380 3 O pz 48 0.601687 4 C s - - + 52 1.076000 4 C s 58 -0.998594 4 C d 0 + 60 -0.916677 4 C d 2 24 -0.779556 2 O s + 38 -0.779556 3 O s 29 -0.743733 2 O d -1 + 43 0.743733 3 O d -1 27 -0.625380 2 O pz + 41 -0.625380 3 O pz 48 0.601680 4 C s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-3.844501D+01 Symmetry=a1 - MO Center= -1.5D-23, -2.5D-21, -2.0D+00, r^2= 7.7D-03 + MO Center= -1.5D-23, 4.7D-21, -2.0D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997729 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909208D+01 Symmetry=b2 - MO Center= -1.0D-17, -1.1D-10, -3.4D-03, r^2= 1.3D+00 + MO Center= 3.4D-17, 1.2D-10, -3.4D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703723 2 O s 33 -0.703723 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909201D+01 Symmetry=a1 - MO Center= -8.7D-21, 1.1D-10, -3.4D-03, r^2= 1.3D+00 + MO Center= 5.1D-29, -1.2D-10, -3.4D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703687 2 O s 33 0.703687 3 O s - - Vector 4 Occ=1.000000D+00 E=-1.027673D+01 Symmetry=a1 - MO Center= 3.5D-20, -2.2D-17, 6.0D-01, r^2= 2.8D-02 + + Vector 4 Occ=1.000000D+00 E=-1.027672D+01 Symmetry=a1 + MO Center= 5.5D-20, -3.0D-17, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995123 4 C s 48 0.036707 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.018177D+01 Symmetry=a1 - MO Center= 6.2D-21, 2.4D-18, 2.1D+00, r^2= 2.8D-02 + MO Center= 1.8D-21, 1.7D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.995207 5 C s 62 0.033879 5 C s - - Vector 6 Occ=1.000000D+00 E=-2.182395D+00 Symmetry=a1 - MO Center= -1.5D-18, 1.6D-18, -2.0D+00, r^2= 2.1D-01 + + Vector 6 Occ=1.000000D+00 E=-2.182396D+00 Symmetry=a1 + MO Center= -7.5D-18, 2.8D-19, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026783 1 Na s 1 -0.246127 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.115114D+00 Symmetry=b1 - MO Center= 3.2D-15, 3.1D-17, -2.0D+00, r^2= 2.4D-01 + + Vector 7 Occ=1.000000D+00 E=-1.115115D+00 Symmetry=b1 + MO Center= 6.4D-15, 2.3D-17, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.996055 1 Na px - - Vector 8 Occ=1.000000D+00 E=-1.115060D+00 Symmetry=a1 - MO Center= -3.1D-15, 2.3D-16, -2.0D+00, r^2= 3.3D-01 + + Vector 8 Occ=1.000000D+00 E=-1.115061D+00 Symmetry=a1 + MO Center= -6.4D-15, 4.0D-16, -2.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.984661 1 Na pz 24 0.039250 2 O s - 38 0.039250 3 O s 20 0.034220 2 O s - 34 0.034220 3 O s 48 0.027715 4 C s - + 5 0.984662 1 Na pz 24 0.039250 2 O s + 38 0.039250 3 O s 20 0.034219 2 O s + 34 0.034219 3 O s 48 0.027715 4 C s + Vector 9 Occ=1.000000D+00 E=-1.114199D+00 Symmetry=b2 - MO Center= -1.7D-19, 7.2D-18, -2.0D+00, r^2= 2.4D-01 + MO Center= -5.2D-17, -2.2D-16, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.995089 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.020351D+00 Symmetry=a1 - MO Center= -3.3D-18, 1.2D-14, 1.5D-01, r^2= 1.2D+00 + + Vector 10 Occ=1.000000D+00 E=-1.020355D+00 Symmetry=a1 + MO Center= -2.3D-17, -1.7D-16, 1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.278853 2 O s 34 0.278853 3 O s - 24 0.272825 2 O s 38 0.272825 3 O s - 48 0.259065 4 C s 5 -0.147585 1 Na pz - 47 -0.134468 4 C s 19 -0.129299 2 O s + 24 0.272823 2 O s 38 0.272823 3 O s + 48 0.259067 4 C s 5 -0.147583 1 Na pz + 47 -0.134469 4 C s 19 -0.129299 2 O s 33 -0.129299 3 O s 22 0.099513 2 O py - - Vector 11 Occ=1.000000D+00 E=-9.284357D-01 Symmetry=b2 - MO Center= -5.6D-16, -1.2D-14, 1.5D-01, r^2= 1.4D+00 + + Vector 11 Occ=1.000000D+00 E=-9.284379D-01 Symmetry=b2 + MO Center= -1.1D-16, 4.1D-16, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.335560 2 O s 38 -0.335560 3 O s - 20 0.329934 2 O s 34 -0.329934 3 O s - 50 -0.258717 4 C py 19 -0.151433 2 O s - 33 0.151433 3 O s 22 0.076657 2 O py - 36 0.076657 3 O py 23 0.051646 2 O pz - - Vector 12 Occ=1.000000D+00 E=-6.826417D-01 Symmetry=a1 - MO Center= -4.7D-17, 2.4D-15, 1.7D+00, r^2= 1.4D+00 + 24 0.335557 2 O s 38 -0.335557 3 O s + 20 0.329933 2 O s 34 -0.329933 3 O s + 50 -0.258722 4 C py 19 -0.151433 2 O s + 33 0.151433 3 O s 22 0.076658 2 O py + 36 0.076658 3 O py 23 0.051647 2 O pz + + Vector 12 Occ=1.000000D+00 E=-6.826402D-01 Symmetry=a1 + MO Center= 1.2D-17, -1.0D-15, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.356323 5 C s 66 0.309718 5 C s - 51 0.228478 4 C pz 61 -0.182360 5 C s - 48 0.140839 4 C s 75 0.126508 6 H s - 77 0.126508 7 H s 24 -0.119105 2 O s - 38 -0.119105 3 O s 52 0.105943 4 C s - - Vector 13 Occ=1.000000D+00 E=-5.030293D-01 Symmetry=a1 - MO Center= -1.3D-16, -6.9D-16, 1.2D+00, r^2= 2.8D+00 + 51 0.228479 4 C pz 61 -0.182360 5 C s + 48 0.140837 4 C s 75 0.126509 6 H s + 77 0.126509 7 H s 24 -0.119103 2 O s + 38 -0.119103 3 O s 52 0.105941 4 C s + + Vector 13 Occ=1.000000D+00 E=-5.030274D-01 Symmetry=a1 + MO Center= -4.9D-17, 2.9D-15, 1.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 -0.291527 5 C pz 48 0.270861 4 C s - 52 0.228995 4 C s 24 -0.225187 2 O s + 65 -0.291526 5 C pz 48 0.270859 4 C s + 52 0.228992 4 C s 24 -0.225187 2 O s 38 -0.225187 3 O s 20 -0.144424 2 O s - 22 0.144065 2 O py 34 -0.144424 3 O s - 36 -0.144065 3 O py 75 -0.142873 6 H s - - Vector 14 Occ=1.000000D+00 E=-4.379474D-01 Symmetry=b2 - MO Center= -3.8D-16, 2.4D-14, 1.3D+00, r^2= 2.8D+00 + 22 0.144066 2 O py 34 -0.144424 3 O s + 36 -0.144066 3 O py 75 -0.142873 6 H s + + Vector 14 Occ=1.000000D+00 E=-4.379470D-01 Symmetry=b2 + MO Center= -1.1D-15, 8.2D-16, 1.3D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.351502 5 C py 50 0.228790 4 C py - 75 -0.181919 6 H s 77 0.181919 7 H s - 23 -0.174537 2 O pz 24 0.173955 2 O s - 37 0.174537 3 O pz 38 -0.173955 3 O s - 68 0.148763 5 C py 22 -0.132768 2 O py - - Vector 15 Occ=1.000000D+00 E=-4.307688D-01 Symmetry=a1 - MO Center= 4.1D-16, -2.4D-14, 5.8D-01, r^2= 2.4D+00 + 64 0.351499 5 C py 50 0.228790 4 C py + 75 -0.181918 6 H s 77 0.181918 7 H s + 23 -0.174539 2 O pz 24 0.173958 2 O s + 37 0.174539 3 O pz 38 -0.173958 3 O s + 68 0.148762 5 C py 22 -0.132769 2 O py + + Vector 15 Occ=1.000000D+00 E=-4.307692D-01 Symmetry=a1 + MO Center= 3.2D-16, 1.7D-14, 5.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 0.349219 4 C pz 22 -0.298197 2 O py - 36 0.298197 3 O py 65 -0.236565 5 C pz - 24 0.199281 2 O s 38 0.199281 3 O s - 26 -0.174720 2 O py 40 0.174720 3 O py - 69 -0.127837 5 C pz 20 0.108195 2 O s - - Vector 16 Occ=1.000000D+00 E=-3.914225D-01 Symmetry=b1 - MO Center= -5.5D-16, 5.6D-15, 3.1D-01, r^2= 1.6D+00 + 51 0.349216 4 C pz 22 -0.298198 2 O py + 36 0.298198 3 O py 65 -0.236562 5 C pz + 24 0.199283 2 O s 38 0.199283 3 O s + 26 -0.174721 2 O py 40 0.174721 3 O py + 69 -0.127837 5 C pz 20 0.108196 2 O s + + Vector 16 Occ=1.000000D+00 E=-3.914249D-01 Symmetry=b1 + MO Center= -4.7D-16, 3.6D-15, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.382690 4 C px 21 0.310332 2 O px - 35 0.310332 3 O px 53 0.207159 4 C px + 49 0.382691 4 C px 21 0.310333 2 O px + 35 0.310333 3 O px 53 0.207157 4 C px 25 0.194554 2 O px 39 0.194554 3 O px - 63 0.089532 5 C px 67 0.050105 5 C px - - Vector 17 Occ=1.000000D+00 E=-3.841838D-01 Symmetry=b2 - MO Center= -9.6D-32, -1.8D-15, 9.3D-01, r^2= 3.2D+00 + 63 0.089530 5 C px 67 0.050104 5 C px + + Vector 17 Occ=1.000000D+00 E=-3.841841D-01 Symmetry=b2 + MO Center= 5.1D-16, -1.5D-14, 9.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.287800 4 C py 64 -0.277525 5 C py - 22 -0.247905 2 O py 36 -0.247905 3 O py + 50 0.287799 4 C py 64 -0.277527 5 C py + 22 -0.247903 2 O py 36 -0.247903 3 O py 23 -0.183362 2 O pz 37 0.183362 3 O pz - 75 0.170331 6 H s 76 0.170864 6 H s - 77 -0.170331 7 H s 78 -0.170864 7 H s - - Vector 18 Occ=1.000000D+00 E=-2.595351D-01 Symmetry=a1 - MO Center= -2.3D-16, 2.3D-14, 2.1D-01, r^2= 2.3D+00 + 75 0.170333 6 H s 76 0.170865 6 H s + 77 -0.170333 7 H s 78 -0.170865 7 H s + + Vector 18 Occ=1.000000D+00 E=-2.595344D-01 Symmetry=a1 + MO Center= -2.2D-16, 1.2D-14, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.403036 2 O pz 37 0.403036 3 O pz - 27 0.281319 2 O pz 41 0.281319 3 O pz - 65 0.235827 5 C pz 66 -0.221226 5 C s - 6 -0.187397 1 Na s 51 -0.146000 4 C pz - 9 -0.102974 1 Na pz 69 0.101860 5 C pz - - Vector 19 Occ=1.000000D+00 E=-2.467438D-01 Symmetry=a2 - MO Center= 9.6D-15, -4.4D-15, 8.6D-03, r^2= 1.9D+00 + 23 0.403034 2 O pz 37 0.403034 3 O pz + 27 0.281317 2 O pz 41 0.281317 3 O pz + 65 0.235832 5 C pz 66 -0.221229 5 C s + 6 -0.187397 1 Na s 51 -0.146003 4 C pz + 9 -0.102976 1 Na pz 69 0.101863 5 C pz + + Vector 19 Occ=1.000000D+00 E=-2.467439D-01 Symmetry=a2 + MO Center= 5.0D-16, -3.8D-15, 8.6D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.451751 2 O px 35 -0.451751 3 O px 25 0.361773 2 O px 39 -0.361773 3 O px 56 -0.042329 4 C d -2 - - Vector 20 Occ=1.000000D+00 E=-2.393270D-01 Symmetry=b2 - MO Center= -8.3D-15, -2.3D-14, 9.4D-02, r^2= 2.1D+00 + + Vector 20 Occ=1.000000D+00 E=-2.393258D-01 Symmetry=b2 + MO Center= -3.6D-17, -1.7D-14, 9.4D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.335572 2 O pz 37 0.335572 3 O pz - 22 0.320409 2 O py 36 0.320409 3 O py - 26 0.259213 2 O py 40 0.259213 3 O py + 22 0.320411 2 O py 36 0.320411 3 O py + 26 0.259214 2 O py 40 0.259214 3 O py 27 -0.228451 2 O pz 41 0.228451 3 O pz - 54 0.148830 4 C py 8 -0.072909 1 Na py - - Vector 21 Occ=0.000000D+00 E=-8.962293D-02 Symmetry=b1 - MO Center= 2.3D-16, -1.9D-15, 1.6D+00, r^2= 2.1D+00 + 54 0.148832 4 C py 8 -0.072908 1 Na py + + Vector 21 Occ=0.000000D+00 E=-8.962099D-02 Symmetry=b1 + MO Center= 1.4D-16, 1.1D-17, 1.6D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.491270 5 C px 63 0.452146 5 C px - 21 -0.215073 2 O px 35 -0.215073 3 O px - 25 -0.184423 2 O px 39 -0.184423 3 O px - 49 0.160402 4 C px 53 0.098225 4 C px - 7 -0.079821 1 Na px 59 -0.034759 4 C d 1 - - Vector 22 Occ=0.000000D+00 E=-3.802297D-03 Symmetry=a1 - MO Center= 1.5D-16, -8.5D-18, -2.3D+00, r^2= 9.0D+00 + 67 0.491275 5 C px 63 0.452147 5 C px + 21 -0.215070 2 O px 35 -0.215070 3 O px + 25 -0.184421 2 O px 39 -0.184421 3 O px + 49 0.160398 4 C px 53 0.098223 4 C px + 7 -0.079820 1 Na px 59 -0.034759 4 C d 1 + + Vector 22 Occ=0.000000D+00 E=-3.802328D-03 Symmetry=a1 + MO Center= -7.6D-15, 1.6D-14, -2.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.141275 1 Na s 2 -0.199362 1 Na s - 66 -0.178273 5 C s 24 -0.129345 2 O s - 38 -0.129345 3 O s 9 -0.112382 1 Na pz - 6 -0.093890 1 Na s 23 0.070064 2 O pz - 37 0.070064 3 O pz 20 -0.058261 2 O s - + 10 1.141270 1 Na s 2 -0.199362 1 Na s + 66 -0.178272 5 C s 24 -0.129342 2 O s + 38 -0.129342 3 O s 9 -0.112381 1 Na pz + 6 -0.093884 1 Na s 23 0.070064 2 O pz + 37 0.070064 3 O pz 20 -0.058260 2 O s + Vector 23 Occ=0.000000D+00 E= 2.891365D-02 Symmetry=b1 - MO Center= 1.2D-15, 8.2D-16, -2.0D+00, r^2= 1.4D+01 + MO Center= 2.7D-16, 3.2D-16, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.031681 1 Na px 49 -0.128324 4 C px - 53 -0.124984 4 C px 3 -0.057540 1 Na px - 67 0.057585 5 C px 7 -0.039171 1 Na px - 63 0.025623 5 C px - - Vector 24 Occ=0.000000D+00 E= 2.923093D-02 Symmetry=b2 - MO Center= -2.2D-16, 8.5D-15, -2.1D+00, r^2= 1.5D+01 + 11 1.031681 1 Na px 49 -0.128320 4 C px + 53 -0.124980 4 C px 3 -0.057540 1 Na px + 67 0.057581 5 C px 7 -0.039170 1 Na px + 63 0.025621 5 C px + + Vector 24 Occ=0.000000D+00 E= 2.923091D-02 Symmetry=b2 + MO Center= -1.1D-16, -2.0D-14, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.086496 1 Na py 24 0.112972 2 O s - 38 -0.112972 3 O s 8 -0.090099 1 Na py - 50 0.053055 4 C py 26 -0.050455 2 O py - 40 -0.050455 3 O py 4 -0.049066 1 Na py - 20 0.047949 2 O s 22 -0.047728 2 O py - - Vector 25 Occ=0.000000D+00 E= 3.595975D-02 Symmetry=a1 - MO Center= 1.6D-15, -9.9D-15, -1.7D+00, r^2= 1.6D+01 + 12 1.086494 1 Na py 24 0.112970 2 O s + 38 -0.112970 3 O s 8 -0.090097 1 Na py + 50 0.053054 4 C py 26 -0.050455 2 O py + 40 -0.050455 3 O py 4 -0.049067 1 Na py + 20 0.047948 2 O s 22 -0.047728 2 O py + + Vector 25 Occ=0.000000D+00 E= 3.596006D-02 Symmetry=a1 + MO Center= 6.4D-15, 5.1D-15, -1.7D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.229184 1 Na pz 10 0.467938 1 Na s - 6 -0.358769 1 Na s 66 -0.245121 5 C s - 9 -0.231870 1 Na pz 24 -0.181213 2 O s - 38 -0.181213 3 O s 55 -0.110533 4 C pz - 52 -0.094128 4 C s 69 -0.084023 5 C pz - - Vector 26 Occ=0.000000D+00 E= 1.058991D-01 Symmetry=b1 - MO Center= 1.4D-15, 5.0D-16, 7.6D-01, r^2= 2.7D+00 + 13 1.229184 1 Na pz 10 0.467939 1 Na s + 6 -0.358766 1 Na s 66 -0.245123 5 C s + 9 -0.231868 1 Na pz 24 -0.181212 2 O s + 38 -0.181212 3 O s 55 -0.110526 4 C pz + 52 -0.094134 4 C s 69 -0.084021 5 C pz + + Vector 26 Occ=0.000000D+00 E= 1.059035D-01 Symmetry=b1 + MO Center= 2.3D-16, 1.1D-15, 7.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.624065 4 C px 49 0.560015 4 C px - 67 -0.483983 5 C px 25 -0.329575 2 O px - 39 -0.329575 3 O px 21 -0.276908 2 O px - 35 -0.276908 3 O px 63 -0.268031 5 C px - 11 0.214257 1 Na px 7 -0.138733 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.325579D-01 Symmetry=a1 - MO Center= -4.2D-17, 5.0D-15, -3.0D+00, r^2= 9.5D+00 + 53 0.624073 4 C px 49 0.560018 4 C px + 67 -0.483982 5 C px 25 -0.329580 2 O px + 39 -0.329580 3 O px 21 -0.276909 2 O px + 35 -0.276909 3 O px 63 -0.268027 5 C px + 11 0.214259 1 Na px 7 -0.138747 1 Na px + + Vector 27 Occ=0.000000D+00 E= 1.325575D-01 Symmetry=a1 + MO Center= -7.3D-16, -3.2D-15, -3.0D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.982158 1 Na s 10 -1.710559 1 Na s - 9 -0.426983 1 Na pz 13 0.366330 1 Na pz - 66 0.111579 5 C s 5 0.076198 1 Na pz - 23 0.074262 2 O pz 37 0.074262 3 O pz + 6 1.982164 1 Na s 10 -1.710565 1 Na s + 9 -0.426971 1 Na pz 13 0.366324 1 Na pz + 66 0.111575 5 C s 5 0.076196 1 Na pz + 23 0.074261 2 O pz 37 0.074261 3 O pz 27 0.073879 2 O pz 41 0.073879 3 O pz - - Vector 28 Occ=0.000000D+00 E= 1.616072D-01 Symmetry=a1 - MO Center= -6.0D-17, -6.1D-16, 2.4D+00, r^2= 4.6D+00 + + Vector 28 Occ=0.000000D+00 E= 1.616074D-01 Symmetry=a1 + MO Center= -3.4D-16, -1.2D-13, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.736376 5 C s 76 -1.432408 6 H s - 78 -1.432408 7 H s 69 0.813072 5 C pz - 10 0.317016 1 Na s 65 0.260303 5 C pz - 13 0.212105 1 Na pz 62 0.174734 5 C s - 6 -0.149924 1 Na s 9 0.145904 1 Na pz - - Vector 29 Occ=0.000000D+00 E= 1.708513D-01 Symmetry=b2 - MO Center= 5.7D-16, 1.2D-15, 5.5D-01, r^2= 1.0D+01 + 66 1.736371 5 C s 76 -1.432406 6 H s + 78 -1.432406 7 H s 69 0.813074 5 C pz + 10 0.317020 1 Na s 65 0.260304 5 C pz + 13 0.212105 1 Na pz 62 0.174733 5 C s + 6 -0.149931 1 Na s 9 0.145901 1 Na pz + + Vector 29 Occ=0.000000D+00 E= 1.708519D-01 Symmetry=b2 + MO Center= -1.5D-16, 1.0D-13, 5.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.186708 6 H s 78 -1.186708 7 H s - 68 1.089646 5 C py 8 0.946149 1 Na py - 12 -0.542456 1 Na py 64 0.309213 5 C py - 4 -0.148612 1 Na py 54 -0.140160 4 C py - 50 0.106556 4 C py 24 0.079343 2 O s - - Vector 30 Occ=0.000000D+00 E= 1.778282D-01 Symmetry=b1 - MO Center= -4.8D-15, 8.8D-17, -2.0D+00, r^2= 7.8D+00 + 76 1.186684 6 H s 78 -1.186684 7 H s + 68 1.089627 5 C py 8 0.946179 1 Na py + 12 -0.542474 1 Na py 64 0.309206 5 C py + 4 -0.148617 1 Na py 54 -0.140167 4 C py + 50 0.106550 4 C py 24 0.079336 2 O s + + Vector 30 Occ=0.000000D+00 E= 1.778281D-01 Symmetry=b1 + MO Center= 1.8D-15, 1.1D-15, -2.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.381338 1 Na px 11 -0.862150 1 Na px - 3 -0.222578 1 Na px 25 -0.094878 2 O px - 39 -0.094878 3 O px 21 -0.090949 2 O px - 35 -0.090949 3 O px 53 0.055667 4 C px - 63 0.041332 5 C px 49 0.026624 4 C px - - Vector 31 Occ=0.000000D+00 E= 2.016479D-01 Symmetry=b2 - MO Center= 9.2D-17, 1.7D-15, -1.1D-01, r^2= 1.1D+01 + 7 1.381336 1 Na px 11 -0.862149 1 Na px + 3 -0.222578 1 Na px 25 -0.094881 2 O px + 39 -0.094881 3 O px 21 -0.090952 2 O px + 35 -0.090952 3 O px 53 0.055678 4 C px + 63 0.041329 5 C px 49 0.026631 4 C px + + Vector 31 Occ=0.000000D+00 E= 2.016477D-01 Symmetry=b2 + MO Center= 5.8D-30, 2.2D-14, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 -1.136069 6 H s 78 1.136069 7 H s - 8 1.089521 1 Na py 68 -1.015639 5 C py - 12 -0.655211 1 Na py 64 -0.300065 5 C py - 54 0.182472 4 C py 4 -0.164361 1 Na py - 24 0.156614 2 O s 38 -0.156614 3 O s - - Vector 32 Occ=0.000000D+00 E= 2.365620D-01 Symmetry=a1 - MO Center= 3.8D-16, -2.5D-15, -1.2D+00, r^2= 8.0D+00 + 76 -1.136109 6 H s 78 1.136109 7 H s + 8 1.089491 1 Na py 68 -1.015679 5 C py + 12 -0.655197 1 Na py 64 -0.300074 5 C py + 54 0.182486 4 C py 4 -0.164357 1 Na py + 24 0.156615 2 O s 38 -0.156615 3 O s + + Vector 32 Occ=0.000000D+00 E= 2.365615D-01 Symmetry=a1 + MO Center= -5.6D-16, -7.6D-15, -1.2D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.525007 1 Na pz 66 -1.143961 5 C s - 52 1.028495 4 C s 6 0.929221 1 Na s - 13 -0.770614 1 Na pz 55 0.725613 4 C pz - 69 0.673715 5 C pz 10 -0.540328 1 Na s - 24 -0.320368 2 O s 38 -0.320368 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.869135D-01 Symmetry=a1 - MO Center= 1.6D-16, 9.4D-16, 1.2D+00, r^2= 4.6D+00 + 9 1.525015 1 Na pz 66 -1.143916 5 C s + 52 1.028406 4 C s 6 0.929200 1 Na s + 13 -0.770616 1 Na pz 55 0.725584 4 C pz + 69 0.673667 5 C pz 10 -0.540311 1 Na s + 24 -0.320347 2 O s 38 -0.320347 3 O s + + Vector 33 Occ=0.000000D+00 E= 2.869157D-01 Symmetry=a1 + MO Center= 4.7D-17, 3.6D-16, 1.2D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.094846 4 C s 69 1.977670 5 C pz - 66 -1.700258 5 C s 55 1.184541 4 C pz - 9 -0.529243 1 Na pz 27 -0.353963 2 O pz - 41 -0.353963 3 O pz 24 -0.304703 2 O s - 38 -0.304703 3 O s 6 -0.293016 1 Na s - - Vector 34 Occ=0.000000D+00 E= 3.722536D-01 Symmetry=a1 - MO Center= 8.1D-17, 6.2D-17, -3.5D-02, r^2= 3.8D+00 + 52 3.094877 4 C s 69 1.977730 5 C pz + 66 -1.700346 5 C s 55 1.184627 4 C pz + 9 -0.529187 1 Na pz 27 -0.353965 2 O pz + 41 -0.353965 3 O pz 24 -0.304698 2 O s + 38 -0.304698 3 O s 6 -0.292979 1 Na s + + Vector 34 Occ=0.000000D+00 E= 3.722601D-01 Symmetry=a1 + MO Center= -2.1D-16, -7.9D-14, -3.5D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.971315 4 C pz 52 -1.350838 4 C s - 66 -1.078800 5 C s 69 1.036984 5 C pz - 24 1.025359 2 O s 38 1.025359 3 O s - 26 0.758712 2 O py 40 -0.758712 3 O py - 51 0.418078 4 C pz 10 0.296523 1 Na s - - Vector 35 Occ=0.000000D+00 E= 3.839139D-01 Symmetry=b2 - MO Center= -1.6D-16, -3.9D-15, 6.0D-01, r^2= 4.8D+00 + 55 1.971282 4 C pz 52 -1.351054 4 C s + 66 -1.078721 5 C s 69 1.036875 5 C pz + 24 1.025415 2 O s 38 1.025415 3 O s + 26 0.758726 2 O py 40 -0.758726 3 O py + 51 0.418039 4 C pz 10 0.296527 1 Na s + + Vector 35 Occ=0.000000D+00 E= 3.839163D-01 Symmetry=b2 + MO Center= -1.2D-16, 9.0D-14, 6.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.596331 4 C py 24 1.561237 2 O s - 38 -1.561237 3 O s 68 -1.013778 5 C py - 76 -0.790703 6 H s 78 0.790703 7 H s - 26 0.496900 2 O py 40 0.496900 3 O py - 27 0.465642 2 O pz 41 -0.465642 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.135571D-01 Symmetry=a2 - MO Center= -7.1D-16, -3.8D-16, -2.0D+00, r^2= 2.8D+00 + 54 2.596370 4 C py 24 1.561270 2 O s + 38 -1.561270 3 O s 68 -1.013772 5 C py + 76 -0.790686 6 H s 78 0.790686 7 H s + 26 0.496896 2 O py 40 0.496896 3 O py + 27 0.465646 2 O pz 41 -0.465646 3 O pz + + Vector 36 Occ=0.000000D+00 E= 4.135567D-01 Symmetry=a2 + MO Center= 2.5D-16, -3.5D-16, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.997265 1 Na d -2 21 0.093910 2 O px - 35 -0.093910 3 O px - - Vector 37 Occ=0.000000D+00 E= 4.176402D-01 Symmetry=b1 - MO Center= 1.4D-15, 3.4D-15, -1.8D+00, r^2= 3.1D+00 + 14 0.997264 1 Na d -2 21 0.093908 2 O px + 35 -0.093908 3 O px + + Vector 37 Occ=0.000000D+00 E= 4.176394D-01 Symmetry=b1 + MO Center= 1.0D-15, 2.7D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.961431 1 Na d 1 53 -0.254944 4 C px - 49 0.222470 4 C px 21 0.138881 2 O px - 35 0.138881 3 O px 25 0.100902 2 O px - 39 0.100902 3 O px 67 0.057998 5 C px + 17 0.961429 1 Na d 1 53 -0.254952 4 C px + 49 0.222468 4 C px 21 0.138881 2 O px + 35 0.138881 3 O px 25 0.100900 2 O px + 39 0.100900 3 O px 67 0.058001 5 C px 31 -0.028938 2 O d 1 45 -0.028938 3 O d 1 - - Vector 38 Occ=0.000000D+00 E= 4.204098D-01 Symmetry=a1 - MO Center= 1.3D-15, -1.1D-14, -1.6D+00, r^2= 4.2D+00 + + Vector 38 Occ=0.000000D+00 E= 4.204103D-01 Symmetry=a1 + MO Center= -1.4D-16, -7.6D-15, -1.6D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.921122 1 Na d 2 55 0.760828 4 C pz - 69 0.697259 5 C pz 66 -0.562973 5 C s - 24 0.336871 2 O s 38 0.336871 3 O s - 51 0.261211 4 C pz 26 0.253208 2 O py - 40 -0.253208 3 O py 16 0.239759 1 Na d 0 - - Vector 39 Occ=0.000000D+00 E= 5.375483D-01 Symmetry=b2 - MO Center= 1.1D-17, -1.2D-14, -1.5D+00, r^2= 4.3D+00 + 18 0.921112 1 Na d 2 55 0.760941 4 C pz + 69 0.697294 5 C pz 66 -0.563015 5 C s + 24 0.336953 2 O s 38 0.336953 3 O s + 51 0.261230 4 C pz 26 0.253265 2 O py + 40 -0.253265 3 O py 16 0.239737 1 Na d 0 + + Vector 39 Occ=0.000000D+00 E= 5.375454D-01 Symmetry=b2 + MO Center= 8.8D-17, -1.8D-14, -1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.155909 1 Na d -1 54 -1.038094 4 C py - 8 0.408200 1 Na py 27 -0.408305 2 O pz - 41 0.408305 3 O pz 24 -0.278439 2 O s - 38 0.278439 3 O s 23 -0.247180 2 O pz - 37 0.247180 3 O pz 76 0.239412 6 H s - - Vector 40 Occ=0.000000D+00 E= 5.616606D-01 Symmetry=a1 - MO Center= 8.7D-17, 3.2D-14, -1.2D+00, r^2= 4.2D+00 + 15 1.155894 1 Na d -1 54 -1.038206 4 C py + 8 0.408177 1 Na py 27 -0.408308 2 O pz + 41 0.408308 3 O pz 24 -0.278513 2 O s + 38 0.278513 3 O s 23 -0.247178 2 O pz + 37 0.247178 3 O pz 76 0.239418 6 H s + + Vector 40 Occ=0.000000D+00 E= 5.616587D-01 Symmetry=a1 + MO Center= -1.4D-16, 3.2D-14, -1.2D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.104449 1 Na d 0 9 0.953818 1 Na pz - 6 0.720662 1 Na s 69 0.700742 5 C pz - 55 0.528613 4 C pz 48 -0.409736 4 C s - 18 -0.360955 1 Na d 2 27 0.299063 2 O pz - 41 0.299063 3 O pz 66 -0.280667 5 C s - - Vector 41 Occ=0.000000D+00 E= 5.911402D-01 Symmetry=b1 - MO Center= -9.7D-17, 4.8D-17, 1.5D+00, r^2= 2.8D+00 + 16 1.104446 1 Na d 0 9 0.953791 1 Na pz + 6 0.720623 1 Na s 69 0.700694 5 C pz + 55 0.528601 4 C pz 48 -0.409715 4 C s + 18 -0.360944 1 Na d 2 27 0.299068 2 O pz + 41 0.299068 3 O pz 66 -0.280641 5 C s + + Vector 41 Occ=0.000000D+00 E= 5.911405D-01 Symmetry=b1 + MO Center= -9.1D-18, -2.3D-16, 1.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 0.886950 5 C px 67 -0.697754 5 C px - 53 -0.686054 4 C px 49 0.574233 4 C px - 17 -0.197663 1 Na d 1 11 0.144359 1 Na px - 25 0.063470 2 O px 39 0.063470 3 O px + 63 0.886943 5 C px 67 -0.697741 5 C px + 53 -0.686071 4 C px 49 0.574241 4 C px + 17 -0.197665 1 Na d 1 11 0.144359 1 Na px + 25 0.063473 2 O px 39 0.063473 3 O px 21 0.063106 2 O px 35 0.063106 3 O px - - Vector 42 Occ=0.000000D+00 E= 5.967633D-01 Symmetry=a1 - MO Center= -4.5D-15, 5.1D-15, 1.8D+00, r^2= 2.4D+00 + + Vector 42 Occ=0.000000D+00 E= 5.967651D-01 Symmetry=a1 + MO Center= -9.4D-17, 4.6D-15, 1.8D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.470994 5 C pz 52 0.981328 4 C s - 65 -0.851506 5 C pz 55 0.629700 4 C pz - 51 -0.588753 4 C pz 75 -0.297303 6 H s - 77 -0.297303 7 H s 66 -0.193754 5 C s - 76 -0.165706 6 H s 78 -0.165706 7 H s - - Vector 43 Occ=0.000000D+00 E= 6.428796D-01 Symmetry=b2 - MO Center= -1.7D-16, 1.4D-14, 6.2D-01, r^2= 1.7D+00 + 69 1.470995 5 C pz 52 0.981417 4 C s + 65 -0.851502 5 C pz 55 0.629685 4 C pz + 51 -0.588759 4 C pz 75 -0.297313 6 H s + 77 -0.297313 7 H s 66 -0.193737 5 C s + 76 -0.165702 6 H s 78 -0.165702 7 H s + + Vector 43 Occ=0.000000D+00 E= 6.428890D-01 Symmetry=b2 + MO Center= -1.2D-16, 1.7D-14, 6.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.231600 4 C py 50 -1.048062 4 C py - 24 0.449016 2 O s 38 -0.449016 3 O s - 22 -0.252959 2 O py 36 -0.252959 3 O py - 68 0.214454 5 C py 76 0.200437 6 H s - 78 -0.200437 7 H s 57 -0.132539 4 C d -1 - - Vector 44 Occ=0.000000D+00 E= 6.778767D-01 Symmetry=b1 - MO Center= 4.7D-15, -1.2D-16, 1.2D+00, r^2= 3.4D+00 + 54 1.231523 4 C py 50 -1.048069 4 C py + 24 0.448981 2 O s 38 -0.448981 3 O s + 22 -0.252960 2 O py 36 -0.252960 3 O py + 68 0.214468 5 C py 76 0.200462 6 H s + 78 -0.200462 7 H s 57 -0.132545 4 C d -1 + + Vector 44 Occ=0.000000D+00 E= 6.778758D-01 Symmetry=b1 + MO Center= -1.9D-16, -5.4D-16, 1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.526265 4 C px 67 -1.114716 5 C px - 49 -0.791641 4 C px 63 0.647548 5 C px - 17 0.331758 1 Na d 1 25 -0.198946 2 O px - 39 -0.198946 3 O px 7 -0.172053 1 Na px - 59 -0.044983 4 C d 1 28 -0.043132 2 O d -2 - - Vector 45 Occ=0.000000D+00 E= 7.008184D-01 Symmetry=a1 - MO Center= -3.0D-16, -2.2D-14, 1.3D+00, r^2= 3.3D+00 + 53 1.526257 4 C px 67 -1.114723 5 C px + 49 -0.791632 4 C px 63 0.647559 5 C px + 17 0.331753 1 Na d 1 25 -0.198947 2 O px + 39 -0.198947 3 O px 7 -0.172048 1 Na px + 59 -0.044982 4 C d 1 28 -0.043133 2 O d -2 + + Vector 45 Occ=0.000000D+00 E= 7.008201D-01 Symmetry=a1 + MO Center= -5.4D-17, -2.3D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.513060 4 C s 48 -1.017824 4 C s - 66 0.864577 5 C s 62 -0.841762 5 C s - 75 -0.436588 6 H s 77 -0.436588 7 H s - 65 0.287695 5 C pz 16 -0.284779 1 Na d 0 - 10 -0.275178 1 Na s 13 -0.249476 1 Na pz - - Vector 46 Occ=0.000000D+00 E= 8.412186D-01 Symmetry=b2 - MO Center= 7.0D-18, 2.5D-14, 2.0D+00, r^2= 3.0D+00 + 52 1.513006 4 C s 48 -1.017828 4 C s + 66 0.864586 5 C s 62 -0.841758 5 C s + 75 -0.436585 6 H s 77 -0.436585 7 H s + 65 0.287709 5 C pz 16 -0.284771 1 Na d 0 + 10 -0.275173 1 Na s 13 -0.249473 1 Na pz + + Vector 46 Occ=0.000000D+00 E= 8.412194D-01 Symmetry=b2 + MO Center= 2.8D-19, 3.8D-15, 2.0D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 3.571817 5 C py 54 -2.504075 4 C py - 76 1.963580 6 H s 78 -1.963580 7 H s - 64 -1.160491 5 C py 24 -1.109815 2 O s - 38 1.109815 3 O s 27 -0.401728 2 O pz - 41 0.401728 3 O pz 26 -0.336867 2 O py - - Vector 47 Occ=0.000000D+00 E= 8.969603D-01 Symmetry=a1 - MO Center= 1.6D-16, 3.0D-15, 5.2D-01, r^2= 4.3D+00 + 68 3.571824 5 C py 54 -2.504085 4 C py + 76 1.963574 6 H s 78 -1.963574 7 H s + 64 -1.160491 5 C py 24 -1.109831 2 O s + 38 1.109831 3 O s 27 -0.401728 2 O pz + 41 0.401728 3 O pz 26 -0.336868 2 O py + + Vector 47 Occ=0.000000D+00 E= 8.969560D-01 Symmetry=a1 + MO Center= 8.5D-17, 1.2D-13, 5.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.581502 4 C s 55 -2.271892 4 C pz - 9 -1.215284 1 Na pz 48 -1.161005 4 C s - 24 -1.136758 2 O s 38 -1.136758 3 O s - 6 -0.991491 1 Na s 16 -0.795258 1 Na d 0 - 66 0.702014 5 C s 26 -0.569979 2 O py - - Vector 48 Occ=0.000000D+00 E= 9.409578D-01 Symmetry=b2 - MO Center= 1.6D-15, -6.3D-13, 7.2D-01, r^2= 5.0D+00 + 52 3.581463 4 C s 55 -2.271947 4 C pz + 9 -1.215250 1 Na pz 48 -1.160983 4 C s + 24 -1.136796 2 O s 38 -1.136796 3 O s + 6 -0.991454 1 Na s 16 -0.795248 1 Na d 0 + 66 0.701972 5 C s 26 -0.569988 2 O py + + Vector 48 Occ=0.000000D+00 E= 9.409554D-01 Symmetry=b2 + MO Center= 2.0D-15, -8.6D-13, 7.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.770056 4 C py 26 0.919354 2 O py - 40 0.919354 3 O py 24 0.808946 2 O s - 38 -0.808946 3 O s 68 -0.688479 5 C py - 75 -0.537194 6 H s 77 0.537194 7 H s - 27 0.499385 2 O pz 41 -0.499385 3 O pz - - Vector 49 Occ=0.000000D+00 E= 9.461156D-01 Symmetry=a1 - MO Center= 4.0D-17, 6.0D-13, 1.3D+00, r^2= 4.9D+00 + 54 1.770014 4 C py 26 0.919359 2 O py + 40 0.919359 3 O py 24 0.808956 2 O s + 38 -0.808956 3 O s 68 -0.688426 5 C py + 75 -0.537191 6 H s 77 0.537191 7 H s + 27 0.499387 2 O pz 41 -0.499387 3 O pz + + Vector 49 Occ=0.000000D+00 E= 9.461166D-01 Symmetry=a1 + MO Center= 9.1D-18, 7.6D-13, 1.3D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 3.222965 4 C pz 69 1.586329 5 C pz - 76 -1.037646 6 H s 78 -1.037646 7 H s - 9 0.955531 1 Na pz 62 -0.918638 5 C s - 6 0.866224 1 Na s 16 0.667839 1 Na d 0 - 51 -0.601524 4 C pz 75 0.515415 6 H s - - Vector 50 Occ=0.000000D+00 E= 9.611164D-01 Symmetry=a1 - MO Center= -1.1D-16, 7.5D-15, 2.6D-01, r^2= 4.5D+00 + 55 3.222842 4 C pz 69 1.586301 5 C pz + 76 -1.037703 6 H s 78 -1.037703 7 H s + 9 0.955444 1 Na pz 62 -0.918722 5 C s + 6 0.866130 1 Na s 16 0.667791 1 Na d 0 + 51 -0.601493 4 C pz 75 0.515432 6 H s + + Vector 50 Occ=0.000000D+00 E= 9.611162D-01 Symmetry=a1 + MO Center= 5.0D-17, 9.5D-15, 2.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.272576 4 C s 66 -1.828951 5 C s - 26 -1.125681 2 O py 40 1.125681 3 O py - 62 0.820047 5 C s 24 -0.584678 2 O s - 38 -0.584678 3 O s 22 0.572966 2 O py - 36 -0.572966 3 O py 76 0.491549 6 H s - - Vector 51 Occ=0.000000D+00 E= 9.912153D-01 Symmetry=a2 - MO Center= -1.5D-15, -1.3D-15, -1.5D-02, r^2= 2.7D+00 + 52 2.272560 4 C s 66 -1.828937 5 C s + 26 -1.125676 2 O py 40 1.125676 3 O py + 62 0.819970 5 C s 24 -0.584655 2 O s + 38 -0.584655 3 O s 22 0.572975 2 O py + 36 -0.572975 3 O py 76 0.491479 6 H s + + Vector 51 Occ=0.000000D+00 E= 9.912155D-01 Symmetry=a2 + MO Center= -2.0D-15, -1.3D-14, -1.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.801427 2 O px 39 -0.801427 3 O px - 21 -0.680193 2 O px 35 0.680193 3 O px - 14 0.212913 1 Na d -2 70 -0.045379 5 C d -2 - 28 -0.031946 2 O d -2 42 -0.031946 3 O d -2 - - Vector 52 Occ=0.000000D+00 E= 1.084445D+00 Symmetry=b2 - MO Center= -3.5D-18, 6.3D-15, 9.1D-01, r^2= 3.7D+00 + 25 0.801429 2 O px 39 -0.801429 3 O px + 21 -0.680192 2 O px 35 0.680192 3 O px + 14 0.212909 1 Na d -2 70 -0.045379 5 C d -2 + 28 -0.031948 2 O d -2 42 -0.031948 3 O d -2 + + Vector 52 Occ=0.000000D+00 E= 1.084446D+00 Symmetry=b2 + MO Center= -4.9D-17, 5.2D-14, 9.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.378710 4 C py 68 -1.752885 5 C py - 24 0.914486 2 O s 38 -0.914486 3 O s - 75 -0.613053 6 H s 77 0.613053 7 H s - 26 -0.465645 2 O py 40 -0.465645 3 O py - 22 0.405851 2 O py 36 0.405851 3 O py - - Vector 53 Occ=0.000000D+00 E= 1.107440D+00 Symmetry=a1 - MO Center= -4.8D-17, -8.7D-15, 1.3D+00, r^2= 3.8D+00 + 54 2.378727 4 C py 68 -1.752891 5 C py + 24 0.914497 2 O s 38 -0.914497 3 O s + 75 -0.613059 6 H s 77 0.613059 7 H s + 26 -0.465647 2 O py 40 -0.465647 3 O py + 22 0.405848 2 O py 36 0.405848 3 O py + + Vector 53 Occ=0.000000D+00 E= 1.107443D+00 Symmetry=a1 + MO Center= -1.7D-16, -7.1D-14, 1.3D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 6.544337 5 C s 55 -4.736054 4 C pz - 52 -3.342084 4 C s 69 -1.888534 5 C pz - 62 -1.564836 5 C s 48 1.028816 4 C s - 9 -0.800063 1 Na pz 6 -0.738454 1 Na s - 76 -0.638334 6 H s 78 -0.638334 7 H s - - Vector 54 Occ=0.000000D+00 E= 1.117387D+00 Symmetry=b1 - MO Center= -3.2D-15, 1.1D-15, -2.8D-02, r^2= 3.0D+00 + 66 6.544372 5 C s 55 -4.736099 4 C pz + 52 -3.342177 4 C s 69 -1.888552 5 C pz + 62 -1.564827 5 C s 48 1.028830 4 C s + 9 -0.800041 1 Na pz 6 -0.738425 1 Na s + 76 -0.638332 6 H s 78 -0.638332 7 H s + + Vector 54 Occ=0.000000D+00 E= 1.117389D+00 Symmetry=b1 + MO Center= 1.2D-16, 1.4D-14, -2.8D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.059183 2 O px 39 1.059183 3 O px - 53 -0.829666 4 C px 21 -0.664903 2 O px - 35 -0.664903 3 O px 17 0.258208 1 Na d 1 - 7 -0.197029 1 Na px 67 0.144220 5 C px - 49 0.112332 4 C px 28 -0.061904 2 O d -2 - - Vector 55 Occ=0.000000D+00 E= 1.182985D+00 Symmetry=a1 - MO Center= 5.8D-16, -4.9D-15, 1.8D-01, r^2= 3.5D+00 + 25 1.059189 2 O px 39 1.059189 3 O px + 53 -0.829686 4 C px 21 -0.664903 2 O px + 35 -0.664903 3 O px 17 0.258207 1 Na d 1 + 7 -0.197026 1 Na px 67 0.144225 5 C px + 49 0.112334 4 C px 28 -0.061903 2 O d -2 + + Vector 55 Occ=0.000000D+00 E= 1.182986D+00 Symmetry=a1 + MO Center= 1.0D-17, -1.9D-14, 1.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.763858 4 C s 27 -1.245699 2 O pz - 41 -1.245699 3 O pz 6 -0.903669 1 Na s - 9 -0.869573 1 Na pz 24 -0.694978 2 O s - 38 -0.694978 3 O s 55 -0.612351 4 C pz - 23 0.605452 2 O pz 37 0.605452 3 O pz - - Vector 56 Occ=0.000000D+00 E= 1.328415D+00 Symmetry=b2 - MO Center= -6.0D-17, -2.7D-15, -1.1D-01, r^2= 3.8D+00 + 52 1.763776 4 C s 27 -1.245693 2 O pz + 41 -1.245693 3 O pz 6 -0.903692 1 Na s + 9 -0.869610 1 Na pz 24 -0.695026 2 O s + 38 -0.695026 3 O s 55 -0.612536 4 C pz + 23 0.605449 2 O pz 37 0.605449 3 O pz + + Vector 56 Occ=0.000000D+00 E= 1.328416D+00 Symmetry=b2 + MO Center= -7.1D-17, 1.9D-14, -1.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.412456 2 O pz 41 -1.412456 3 O pz - 54 1.142487 4 C py 8 -0.697378 1 Na py - 15 -0.667427 1 Na d -1 23 -0.650674 2 O pz - 37 0.650674 3 O pz 68 0.615855 5 C py - 24 0.430393 2 O s 38 -0.430393 3 O s - + 27 1.412442 2 O pz 41 -1.412442 3 O pz + 54 1.142436 4 C py 8 -0.697355 1 Na py + 15 -0.667416 1 Na d -1 23 -0.650674 2 O pz + 37 0.650674 3 O pz 68 0.615894 5 C py + 24 0.430386 2 O s 38 -0.430386 3 O s + Vector 57 Occ=0.000000D+00 E= 1.398282D+00 Symmetry=b1 - MO Center= 5.2D-17, 9.6D-14, 9.3D-01, r^2= 1.6D+00 + MO Center= 4.3D-17, 9.5D-14, 9.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.626482 4 C d 1 73 -0.500601 5 C d 1 - 53 0.248455 4 C px 28 0.236581 2 O d -2 - 42 -0.236581 3 O d -2 17 0.123592 1 Na d 1 - 63 0.122204 5 C px 49 -0.101375 4 C px - 25 -0.099889 2 O px 39 -0.099889 3 O px - - Vector 58 Occ=0.000000D+00 E= 1.446781D+00 Symmetry=a2 - MO Center= 5.3D-17, -3.3D-14, 3.6D-01, r^2= 1.5D+00 + 59 0.626481 4 C d 1 73 -0.500598 5 C d 1 + 53 0.248462 4 C px 28 0.236583 2 O d -2 + 42 -0.236583 3 O d -2 17 0.123589 1 Na d 1 + 63 0.122203 5 C px 49 -0.101378 4 C px + 25 -0.099895 2 O px 39 -0.099895 3 O px + + Vector 58 Occ=0.000000D+00 E= 1.446784D+00 Symmetry=a2 + MO Center= 2.1D-16, -3.4D-14, 3.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 0.605182 4 C d -2 28 -0.291165 2 O d -2 - 42 -0.291165 3 O d -2 31 0.261618 2 O d 1 - 45 -0.261618 3 O d 1 70 0.216711 5 C d -2 - 25 0.136935 2 O px 39 -0.136935 3 O px - 14 0.084419 1 Na d -2 21 0.055267 2 O px - - Vector 59 Occ=0.000000D+00 E= 1.711100D+00 Symmetry=a2 - MO Center= 2.5D-17, 5.3D-15, 1.9D+00, r^2= 9.2D-01 + 56 0.605179 4 C d -2 28 -0.291160 2 O d -2 + 42 -0.291160 3 O d -2 31 0.261622 2 O d 1 + 45 -0.261622 3 O d 1 70 0.216714 5 C d -2 + 25 0.136928 2 O px 39 -0.136928 3 O px + 14 0.084417 1 Na d -2 21 0.055275 2 O px + + Vector 59 Occ=0.000000D+00 E= 1.711102D+00 Symmetry=a2 + MO Center= 1.2D-16, 4.6D-15, 1.9D+00, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.969505 5 C d -2 28 0.128488 2 O d -2 - 42 0.128488 3 O d -2 31 -0.082072 2 O d 1 - 45 0.082072 3 O d 1 56 -0.071531 4 C d -2 - 21 -0.052054 2 O px 35 0.052054 3 O px - 25 0.046090 2 O px 39 -0.046090 3 O px - - Vector 60 Occ=0.000000D+00 E= 1.736380D+00 Symmetry=a1 - MO Center= 1.1D-16, -6.6D-14, -2.2D-01, r^2= 2.8D+00 + 70 0.969505 5 C d -2 28 0.128487 2 O d -2 + 42 0.128487 3 O d -2 31 -0.082075 2 O d 1 + 45 0.082075 3 O d 1 56 -0.071532 4 C d -2 + 21 -0.052055 2 O px 35 0.052055 3 O px + 25 0.046091 2 O px 39 -0.046091 3 O px + + Vector 60 Occ=0.000000D+00 E= 1.736382D+00 Symmetry=a1 + MO Center= 1.4D-16, -4.4D-14, -2.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.539275 2 O s 38 2.539275 3 O s - 55 1.603940 4 C pz 20 -1.146340 2 O s - 34 -1.146340 3 O s 52 -1.073155 4 C s - 26 0.939479 2 O py 40 -0.939479 3 O py - 9 -0.853953 1 Na pz 6 -0.807649 1 Na s - + 24 2.539238 2 O s 38 2.539238 3 O s + 55 1.604133 4 C pz 20 -1.146300 2 O s + 34 -1.146300 3 O s 52 -1.072957 4 C s + 26 0.939470 2 O py 40 -0.939470 3 O py + 9 -0.853929 1 Na pz 6 -0.807618 1 Na s + Vector 61 Occ=0.000000D+00 E= 1.778688D+00 Symmetry=a1 - MO Center= -2.2D-17, 9.1D-14, 6.5D-01, r^2= 2.0D+00 + MO Center= 3.6D-17, 7.5D-14, 6.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.541691 4 C s 66 -1.340950 5 C s - 55 1.061436 4 C pz 24 -0.761870 2 O s - 38 -0.761870 3 O s 48 -0.638072 4 C s - 27 -0.461681 2 O pz 41 -0.461681 3 O pz - 58 0.441812 4 C d 0 20 0.393572 2 O s - - Vector 62 Occ=0.000000D+00 E= 1.834774D+00 Symmetry=b2 - MO Center= 3.6D-17, 2.1D-13, 1.6D-01, r^2= 2.0D+00 + 52 2.541876 4 C s 66 -1.340875 5 C s + 55 1.061214 4 C pz 24 -0.762185 2 O s + 38 -0.762185 3 O s 48 -0.638032 4 C s + 27 -0.461648 2 O pz 41 -0.461648 3 O pz + 58 0.441784 4 C d 0 20 0.393701 2 O s + + Vector 62 Occ=0.000000D+00 E= 1.834780D+00 Symmetry=b2 + MO Center= -1.0D-17, 2.1D-13, 1.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.556769 2 O d 0 44 -0.556769 3 O d 0 - 57 -0.483040 4 C d -1 68 0.474726 5 C py - 24 0.382355 2 O s 38 -0.382355 3 O s - 22 0.278295 2 O py 36 0.278295 3 O py - 15 0.259501 1 Na d -1 8 0.224638 1 Na py - - Vector 63 Occ=0.000000D+00 E= 1.861744D+00 Symmetry=a2 - MO Center= 9.5D-16, 3.6D-12, -3.8D-02, r^2= 1.9D+00 + 30 0.556771 2 O d 0 44 -0.556771 3 O d 0 + 57 -0.483051 4 C d -1 68 0.474562 5 C py + 24 0.382712 2 O s 38 -0.382712 3 O s + 22 0.278282 2 O py 36 0.278282 3 O py + 15 0.259528 1 Na d -1 8 0.224652 1 Na py + + Vector 63 Occ=0.000000D+00 E= 1.861745D+00 Symmetry=a2 + MO Center= 9.8D-16, 3.6D-12, -3.8D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.547615 2 O d 1 45 -0.547615 3 O d 1 - 28 0.451990 2 O d -2 42 0.451990 3 O d -2 - 14 0.112621 1 Na d -2 25 0.079152 2 O px - 39 -0.079152 3 O px 21 -0.052281 2 O px - 35 0.052281 3 O px 70 -0.031740 5 C d -2 - - Vector 64 Occ=0.000000D+00 E= 1.872808D+00 Symmetry=b1 - MO Center= -5.1D-17, -3.6D-12, 2.6D-01, r^2= 2.4D+00 + 31 0.547611 2 O d 1 45 -0.547611 3 O d 1 + 28 0.451995 2 O d -2 42 0.451995 3 O d -2 + 14 0.112616 1 Na d -2 25 0.079152 2 O px + 39 -0.079152 3 O px 21 -0.052282 2 O px + 35 0.052282 3 O px 70 -0.031739 5 C d -2 + + Vector 64 Occ=0.000000D+00 E= 1.872806D+00 Symmetry=b1 + MO Center= -2.0D-17, -3.6D-12, 2.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.618594 2 O d 1 45 0.618594 3 O d 1 - 73 0.406029 5 C d 1 28 0.213377 2 O d -2 - 42 -0.213377 3 O d -2 17 0.188639 1 Na d 1 - 67 0.126886 5 C px 7 -0.124914 1 Na px - 59 0.100257 4 C d 1 53 -0.095049 4 C px - - Vector 65 Occ=0.000000D+00 E= 1.898917D+00 Symmetry=b2 - MO Center= -8.9D-16, 5.7D-14, 7.9D-02, r^2= 2.5D+00 + 31 0.618591 2 O d 1 45 0.618591 3 O d 1 + 73 0.406040 5 C d 1 28 0.213376 2 O d -2 + 42 -0.213376 3 O d -2 17 0.188634 1 Na d 1 + 67 0.126891 5 C px 7 -0.124909 1 Na px + 59 0.100252 4 C d 1 53 -0.095058 4 C px + + Vector 65 Occ=0.000000D+00 E= 1.898926D+00 Symmetry=b2 + MO Center= -8.7D-16, 2.9D-14, 7.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 3.356899 4 C py 24 3.171820 2 O s - 38 -3.171820 3 O s 68 -1.536618 5 C py - 20 -1.133724 2 O s 34 1.133724 3 O s - 26 0.743114 2 O py 40 0.743114 3 O py - 76 -0.527631 6 H s 78 0.527631 7 H s - - Vector 66 Occ=0.000000D+00 E= 1.953742D+00 Symmetry=a1 - MO Center= 1.6D-16, -2.5D-14, 3.5D-01, r^2= 2.4D+00 + 54 3.357047 4 C py 24 3.171892 2 O s + 38 -3.171892 3 O s 68 -1.536737 5 C py + 20 -1.133738 2 O s 34 1.133738 3 O s + 26 0.743132 2 O py 40 0.743132 3 O py + 76 -0.527673 6 H s 78 0.527673 7 H s + + Vector 66 Occ=0.000000D+00 E= 1.953747D+00 Symmetry=a1 + MO Center= 1.4D-16, -1.0D-13, 3.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 2.212819 4 C pz 52 -1.871703 4 C s - 24 0.986409 2 O s 38 0.986409 3 O s - 66 -0.889704 5 C s 9 0.789492 1 Na pz - 6 0.730031 1 Na s 30 -0.508569 2 O d 0 - 44 -0.508569 3 O d 0 26 0.499606 2 O py - - Vector 67 Occ=0.000000D+00 E= 2.000871D+00 Symmetry=b2 - MO Center= 1.1D-17, -1.2D-13, 3.3D-01, r^2= 2.3D+00 + 55 2.212827 4 C pz 52 -1.871678 4 C s + 24 0.986422 2 O s 38 0.986422 3 O s + 66 -0.889717 5 C s 9 0.789479 1 Na pz + 6 0.730014 1 Na s 30 -0.508570 2 O d 0 + 44 -0.508570 3 O d 0 26 0.499605 2 O py + + Vector 67 Occ=0.000000D+00 E= 2.000878D+00 Symmetry=b2 + MO Center= -7.3D-18, -1.6D-14, 3.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.365605 4 C py 24 1.511194 2 O s - 38 -1.511194 3 O s 68 -0.954852 5 C py - 27 0.622805 2 O pz 41 -0.622805 3 O pz - 32 0.462728 2 O d 2 46 -0.462728 3 O d 2 - 71 0.415666 5 C d -1 57 -0.409648 4 C d -1 - - Vector 68 Occ=0.000000D+00 E= 2.079969D+00 Symmetry=a1 - MO Center= 6.6D-17, -1.1D-13, 1.1D+00, r^2= 2.2D+00 + 54 2.365462 4 C py 24 1.511082 2 O s + 38 -1.511082 3 O s 68 -0.954759 5 C py + 27 0.622787 2 O pz 41 -0.622787 3 O pz + 32 0.462724 2 O d 2 46 -0.462724 3 O d 2 + 71 0.415669 5 C d -1 57 -0.409651 4 C d -1 + + Vector 68 Occ=0.000000D+00 E= 2.079975D+00 Symmetry=a1 + MO Center= 7.2D-17, -1.1D-13, 1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.402925 5 C s 55 -0.839423 4 C pz - 74 -0.693830 5 C d 2 24 -0.559329 2 O s - 38 -0.559329 3 O s 62 -0.463178 5 C s - 60 -0.410270 4 C d 2 69 -0.402292 5 C pz - 75 -0.365342 6 H s 77 -0.365342 7 H s - - Vector 69 Occ=0.000000D+00 E= 2.096709D+00 Symmetry=b1 - MO Center= 1.3D-17, -2.3D-14, 8.7D-01, r^2= 2.3D+00 + 66 1.402962 5 C s 55 -0.839437 4 C pz + 74 -0.693839 5 C d 2 24 -0.559328 2 O s + 38 -0.559328 3 O s 62 -0.463185 5 C s + 60 -0.410261 4 C d 2 69 -0.402309 5 C pz + 75 -0.365346 6 H s 77 -0.365346 7 H s + + Vector 69 Occ=0.000000D+00 E= 2.096715D+00 Symmetry=b1 + MO Center= -1.8D-17, -2.2D-14, 8.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.701624 5 C d 1 53 -0.602352 4 C px - 28 0.419144 2 O d -2 42 -0.419144 3 O d -2 - 31 -0.382443 2 O d 1 45 -0.382443 3 O d 1 - 25 0.326934 2 O px 39 0.326934 3 O px - 67 0.276163 5 C px 49 -0.243295 4 C px - - Vector 70 Occ=0.000000D+00 E= 2.119760D+00 Symmetry=b2 - MO Center= -4.4D-17, 2.3D-14, 1.4D+00, r^2= 2.4D+00 + 73 0.701625 5 C d 1 53 -0.602351 4 C px + 28 0.419139 2 O d -2 42 -0.419139 3 O d -2 + 31 -0.382448 2 O d 1 45 -0.382448 3 O d 1 + 25 0.326937 2 O px 39 0.326937 3 O px + 67 0.276162 5 C px 49 -0.243304 4 C px + + Vector 70 Occ=0.000000D+00 E= 2.119764D+00 Symmetry=b2 + MO Center= -4.3D-17, 1.7D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.101340 4 C py 24 1.565100 2 O s - 38 -1.565100 3 O s 68 -1.350277 5 C py - 71 -0.762095 5 C d -1 75 -0.641227 6 H s - 77 0.641227 7 H s 20 -0.503640 2 O s - 34 0.503640 3 O s 27 0.473020 2 O pz - - Vector 71 Occ=0.000000D+00 E= 2.199107D+00 Symmetry=a1 - MO Center= 6.1D-17, -4.8D-14, 1.4D+00, r^2= 1.9D+00 + 54 2.101350 4 C py 24 1.565107 2 O s + 38 -1.565107 3 O s 68 -1.350282 5 C py + 71 -0.762102 5 C d -1 75 -0.641228 6 H s + 77 0.641228 7 H s 20 -0.503637 2 O s + 34 0.503637 3 O s 27 0.473026 2 O pz + + Vector 71 Occ=0.000000D+00 E= 2.199113D+00 Symmetry=a1 + MO Center= 6.9D-17, -4.5D-14, 1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.185995 4 C pz 69 0.742216 5 C pz - 74 -0.674481 5 C d 2 66 -0.594654 5 C s - 72 -0.564635 5 C d 0 24 0.499419 2 O s - 38 0.499419 3 O s 60 0.445712 4 C d 2 - 75 -0.371104 6 H s 77 -0.371104 7 H s - - Vector 72 Occ=0.000000D+00 E= 2.474787D+00 Symmetry=a1 - MO Center= 3.2D-16, -1.0D-15, 1.2D+00, r^2= 1.8D+00 + 55 1.186018 4 C pz 69 0.742225 5 C pz + 74 -0.674470 5 C d 2 66 -0.594699 5 C s + 72 -0.564645 5 C d 0 24 0.499421 2 O s + 38 0.499421 3 O s 60 0.445712 4 C d 2 + 75 -0.371099 6 H s 77 -0.371099 7 H s + + Vector 72 Occ=0.000000D+00 E= 2.474794D+00 Symmetry=a1 + MO Center= 3.5D-16, -6.0D-16, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 3.112206 5 C s 52 -2.482420 4 C s - 55 -2.249728 4 C pz 69 -1.455880 5 C pz - 72 0.862753 5 C d 0 60 0.612123 4 C d 2 - 58 -0.501635 4 C d 0 48 0.421683 4 C s - 51 -0.379579 4 C pz 65 -0.340616 5 C pz - - Vector 73 Occ=0.000000D+00 E= 2.506106D+00 Symmetry=b1 - MO Center= -2.6D-16, -3.5D-14, 5.3D-01, r^2= 1.7D+00 + 66 3.112178 5 C s 52 -2.482424 4 C s + 55 -2.249701 4 C pz 69 -1.455867 5 C pz + 72 0.862748 5 C d 0 60 0.612141 4 C d 2 + 58 -0.501642 4 C d 0 48 0.421671 4 C s + 51 -0.379570 4 C pz 65 -0.340618 5 C pz + + Vector 73 Occ=0.000000D+00 E= 2.506118D+00 Symmetry=b1 + MO Center= -2.4D-16, -3.5D-14, 5.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.891551 4 C d 1 28 -0.583653 2 O d -2 - 42 0.583653 3 O d -2 73 0.455799 5 C d 1 - 25 -0.283119 2 O px 39 -0.283119 3 O px - 53 0.209895 4 C px 49 0.184679 4 C px - 17 -0.068862 1 Na d 1 63 0.060598 5 C px - - Vector 74 Occ=0.000000D+00 E= 2.668525D+00 Symmetry=a2 - MO Center= 7.6D-17, -2.2D-15, 3.2D-01, r^2= 1.6D+00 + 59 0.891556 4 C d 1 28 -0.583661 2 O d -2 + 42 0.583661 3 O d -2 73 0.455791 5 C d 1 + 25 -0.283126 2 O px 39 -0.283126 3 O px + 53 0.209907 4 C px 49 0.184692 4 C px + 17 -0.068863 1 Na d 1 63 0.060598 5 C px + + Vector 74 Occ=0.000000D+00 E= 2.668539D+00 Symmetry=a2 + MO Center= 7.9D-17, -1.7D-15, 3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 1.035307 4 C d -2 28 0.548925 2 O d -2 - 42 0.548925 3 O d -2 31 -0.422534 2 O d 1 - 45 0.422534 3 O d 1 25 0.251572 2 O px - 39 -0.251572 3 O px 70 -0.112351 5 C d -2 - - Vector 75 Occ=0.000000D+00 E= 2.812784D+00 Symmetry=b2 - MO Center= -1.8D-17, 1.5D-13, 5.4D-01, r^2= 2.1D+00 + 56 1.035318 4 C d -2 28 0.548928 2 O d -2 + 42 0.548928 3 O d -2 31 -0.422539 2 O d 1 + 45 0.422539 3 O d 1 25 0.251575 2 O px + 39 -0.251575 3 O px 70 -0.112350 5 C d -2 + + Vector 75 Occ=0.000000D+00 E= 2.812805D+00 Symmetry=b2 + MO Center= -2.1D-17, 1.1D-13, 5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.295782 2 O s 38 -2.295782 3 O s - 54 2.121618 4 C py 27 0.913601 2 O pz - 41 -0.913601 3 O pz 50 0.864159 4 C py - 20 -0.838444 2 O s 34 0.838444 3 O s - 26 0.818952 2 O py 40 0.818952 3 O py - - Vector 76 Occ=0.000000D+00 E= 2.941990D+00 Symmetry=a1 - MO Center= -1.7D-17, -6.2D-13, 1.7D-01, r^2= 2.2D+00 + 24 2.295831 2 O s 38 -2.295831 3 O s + 54 2.121635 4 C py 27 0.913614 2 O pz + 41 -0.913614 3 O pz 50 0.864182 4 C py + 20 -0.838458 2 O s 34 0.838458 3 O s + 26 0.818968 2 O py 40 0.818968 3 O py + + Vector 76 Occ=0.000000D+00 E= 2.942002D+00 Symmetry=a1 + MO Center= -1.4D-17, -3.3D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.598790 4 C s 24 2.494665 2 O s - 38 2.494665 3 O s 55 1.717637 4 C pz - 26 1.439494 2 O py 40 -1.439494 3 O py - 48 -1.377586 4 C s 32 -0.721084 2 O d 2 - 46 -0.721084 3 O d 2 20 -0.715894 2 O s - - Vector 77 Occ=0.000000D+00 E= 3.003914D+00 Symmetry=b2 - MO Center= 3.7D-17, 3.9D-13, 4.9D-01, r^2= 2.1D+00 + 52 -2.598805 4 C s 24 2.494726 2 O s + 38 2.494726 3 O s 55 1.717664 4 C pz + 26 1.439519 2 O py 40 -1.439519 3 O py + 48 -1.377683 4 C s 32 -0.721093 2 O d 2 + 46 -0.721093 3 O d 2 20 -0.715893 2 O s + + Vector 77 Occ=0.000000D+00 E= 3.003921D+00 Symmetry=b2 + MO Center= 5.7D-17, 1.3D-13, 4.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.876637 2 O s 38 -1.876637 3 O s - 54 1.507574 4 C py 57 -1.160502 4 C d -1 - 50 1.126080 4 C py 26 0.913332 2 O py - 40 0.913332 3 O py 32 -0.614129 2 O d 2 - 46 0.614129 3 O d 2 68 -0.574476 5 C py - - Vector 78 Occ=0.000000D+00 E= 3.116529D+00 Symmetry=a1 - MO Center= -3.2D-17, 5.9D-14, 3.7D-01, r^2= 1.8D+00 + 24 1.876618 2 O s 38 -1.876618 3 O s + 54 1.507516 4 C py 57 -1.160510 4 C d -1 + 50 1.126103 4 C py 26 0.913329 2 O py + 40 0.913329 3 O py 32 -0.614135 2 O d 2 + 46 0.614135 3 O d 2 68 -0.574448 5 C py + + Vector 78 Occ=0.000000D+00 E= 3.116547D+00 Symmetry=a1 + MO Center= -3.0D-17, 4.5D-14, 3.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.059966 4 C s 58 -1.000623 4 C d 0 - 60 -0.913396 4 C d 2 24 -0.775447 2 O s - 38 -0.775447 3 O s 29 -0.742297 2 O d -1 - 43 0.742297 3 O d -1 27 -0.624093 2 O pz - 41 -0.624093 3 O pz 48 0.598860 4 C s - + 52 1.059883 4 C s 58 -1.000650 4 C d 0 + 60 -0.913390 4 C d 2 24 -0.775362 2 O s + 38 -0.775362 3 O s 29 -0.742291 2 O d -1 + 43 0.742291 3 O d -1 27 -0.624093 2 O pz + 41 -0.624093 3 O pz 48 0.598853 4 C s + alpha - beta orbital overlaps ----------------------------- @@ -20027,100 +20954,112 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Expectation value of S2: -------------------------- = 0.7546 (Exact = 0.7500) - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.20561374 + x = 0.00000000 y = 0.00000000 z = -0.20561704 moments of inertia (a.u.) ------------------ - 725.106864367002 0.000000000000 0.000000000000 - 0.000000000000 573.800139568486 0.000000000000 - 0.000000000000 0.000000000000 151.306724798516 - + 725.110316561979 0.000000000000 0.000000000000 + 0.000000000000 573.806096198856 0.000000000000 + 0.000000000000 0.000000000000 151.304220363123 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 -0.000000 0.000000 - 1 0 0 1 -2.512527 -2.154828 1.185407 -1.543105 - - 2 2 0 0 -20.399347 -11.225624 -9.173723 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -2.512594 -2.154816 1.185446 -1.543223 + + 2 2 0 0 -20.399321 -11.225615 -9.173705 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -26.413555 -53.178672 -52.012325 78.777441 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.563994 -162.036072 -148.378371 305.850448 - + 2 0 2 0 -26.413456 -53.177981 -52.011675 78.776200 + 2 0 1 1 -0.000000 0.000000 -0.000000 0.000000 + 2 0 0 2 -4.563863 -162.037524 -148.379707 305.853367 - Parallel integral file used 30 records with 0 large values + +------------------------------------------------------------ +EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=1048576 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 2 1 0 1 1 + data(b): 1.05e+06 5.24e+05 0.00e+00 5.24e+05 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + Parallel integral file used 31 records with 0 large values Line search: - step= 1.00 grad=-2.4D-06 hess= 1.0D-06 energy= -390.213870 mode=accept - new step= 1.00 predicted energy= -390.213870 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + step= 1.00 grad=-2.4D-06 hess= 1.0D-06 energy= -390.213867 mode=accept + new step= 1.00 predicted energy= -390.213867 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 5 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 na 11.0000 0.00000000 0.00000000 -2.00145948 - 2 o 8.0000 0.00000000 -1.12665144 -0.00345987 - 3 o 8.0000 0.00000000 1.12665144 -0.00345987 - 4 c 6.0000 0.00000000 0.00000000 0.59965845 - 5 c 6.0000 0.00000000 0.00000000 2.06954442 - 6 h 1.0000 0.00000000 -0.93553139 2.61980941 - 7 h 1.0000 0.00000000 0.93553139 2.61980941 - + 1 na 11.0000 0.00000000 0.00000000 -2.00147619 + 2 o 8.0000 0.00000000 -1.12664162 -0.00345403 + 3 o 8.0000 0.00000000 1.12664162 -0.00345403 + 4 c 6.0000 0.00000000 0.00000000 0.59966040 + 5 c 6.0000 0.00000000 0.00000000 2.06954707 + 6 h 1.0000 0.00000000 -0.93553312 2.61980962 + 7 h 1.0000 0.00000000 0.93553312 2.61980962 + Atomic Mass ----------- - + na 22.989800 o 15.994910 c 12.000000 h 1.007825 - - Effective nuclear repulsion energy (a.u.) 169.0962139088 + + Effective nuclear repulsion energy (a.u.) 169.0963393433 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -1.5431050529 - + 0.0000000000 0.0000000000 -1.5432228853 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 4 5 6 - - + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -20135,18 +21074,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + a1 35 a2 7 b1 14 b2 22 - - in cosmo_initialize ... - + + solvent parameters - solvname_short: unkn - solvname_long: unknown + solvname_short: h2o + solvname_long: water dielec: 78.4000 + dielecinf: 1.7769 --------------- -cosmo- solvent @@ -20156,17 +21095,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian - van der Waals surface + solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.78220999 1.755 - 2 0.00000000 -2.12906251 -0.00653820 1.720 - 3 0.00000000 2.12906251 -0.00653820 1.720 - 4 0.00000000 0.00000000 1.13319016 2.000 - 5 0.00000000 0.00000000 3.91087188 2.000 - 6 0.00000000 -1.76789798 4.95072192 1.300 - 7 0.00000000 1.76789798 4.95072192 1.300 + 1 0.00000000 0.00000000 -3.78224158 1.755 + 2 0.00000000 -2.12904396 -0.00652716 1.720 + 3 0.00000000 2.12904396 -0.00652716 1.720 + 4 0.00000000 0.00000000 1.13319385 2.000 + 5 0.00000000 0.00000000 3.91087689 2.000 + 6 0.00000000 -1.76790125 4.95072233 1.300 + 7 0.00000000 1.76790125 4.95072233 1.300 number of segments per atom = 32 number of points per atom = 32 atom ( nspa, nppa ) @@ -20179,8 +21118,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 ( 16, 0 ) 0 7 ( 16, 0 ) 0 number of -cosmo- surface points = 116 - molecular surface = 108.419 angstrom**2 - molecular volume = 86.646 angstrom**3 + molecular surface = 108.420 angstrom**2 + molecular volume = 64.367 angstrom**3 G(cav/disp) = 1.402 kcal/mol -lineq- algorithm = 0 -bem- low level = 2 @@ -20203,9 +21142,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 The DFT is already converged - Total DFT energy = -390.213869853021 + Total DFT energy = -390.213866882431 + - General Information ------------------- SCF calculation type: DFT @@ -20223,7 +21162,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -20232,7 +21171,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -20247,7 +21186,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -20262,7 +21201,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -20271,12 +21210,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = open shell @@ -20288,26 +21227,26 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 na 0.000000 0.000000 -3.782210 0.000000 0.000000 -0.000023 - 2 o 0.000000 -2.129063 -0.006538 0.000000 0.000002 -0.000119 - 3 o 0.000000 2.129063 -0.006538 0.000000 -0.000002 -0.000119 - 4 c 0.000000 0.000000 1.133190 0.000000 0.000000 0.000294 - 5 c 0.000000 0.000000 3.910872 0.000000 0.000000 -0.000046 - 6 h 0.000000 -1.767898 4.950722 0.000000 -0.000031 0.000006 - 7 h 0.000000 1.767898 4.950722 0.000000 0.000031 0.000006 - + 1 na 0.000000 0.000000 -3.782242 0.000000 0.000000 -0.000023 + 2 o 0.000000 -2.129044 -0.006527 0.000000 0.000003 -0.000118 + 3 o 0.000000 2.129044 -0.006527 0.000000 -0.000003 -0.000118 + 4 c 0.000000 0.000000 1.133194 0.000000 0.000000 0.000294 + 5 c 0.000000 0.000000 3.910877 0.000000 0.000000 -0.000045 + 6 h 0.000000 -1.767901 4.950722 0.000000 -0.000031 0.000006 + 7 h 0.000000 1.767901 4.950722 0.000000 0.000031 0.000006 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.54 | + | CPU | 0.02 | 1.81 | ---------------------------------------- - | WALL | 0.01 | 0.54 | + | WALL | 0.02 | 1.81 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -390.21386985 -1.4D-06 0.00006 0.00002 0.00040 0.00078 17.0 +@ 5 -390.21386688 -1.3D-06 0.00006 0.00002 0.00040 0.00078 47.0 ok ok ok ok @@ -20316,30 +21255,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 2.29376 -0.00000 - 2 Stretch 1 3 2.29376 -0.00000 - 3 Stretch 1 4 2.60112 0.00004 - 4 Stretch 2 4 1.27793 0.00005 - 5 Stretch 3 4 1.27793 0.00005 + 1 Stretch 1 2 2.29378 -0.00000 + 2 Stretch 1 3 2.29378 -0.00000 + 3 Stretch 1 4 2.60114 0.00004 + 4 Stretch 2 4 1.27792 0.00004 + 5 Stretch 3 4 1.27792 0.00004 6 Stretch 4 5 1.46989 -0.00003 7 Stretch 5 6 1.08536 0.00003 8 Stretch 5 7 1.08536 0.00003 - 9 Bend 1 2 4 88.74280 0.00002 - 10 Bend 1 3 4 88.74280 0.00002 - 11 Bend 1 4 2 61.83900 -0.00003 - 12 Bend 1 4 3 61.83900 -0.00003 - 13 Bend 2 1 3 58.83641 0.00002 - 14 Bend 2 1 4 29.41820 0.00001 - 15 Bend 2 4 3 123.67799 -0.00006 - 16 Bend 2 4 5 118.16100 0.00003 - 17 Bend 3 1 4 29.41820 0.00001 - 18 Bend 3 4 5 118.16100 0.00003 - 19 Bend 4 5 6 120.46338 -0.00000 - 20 Bend 4 5 7 120.46338 -0.00000 - 21 Bend 6 5 7 119.07324 0.00001 + 9 Bend 1 2 4 88.74335 0.00002 + 10 Bend 1 3 4 88.74335 0.00002 + 11 Bend 1 4 2 61.83894 -0.00003 + 12 Bend 1 4 3 61.83894 -0.00003 + 13 Bend 2 1 3 58.83543 0.00002 + 14 Bend 2 1 4 29.41771 0.00001 + 15 Bend 2 4 3 123.67788 -0.00006 + 16 Bend 2 4 5 118.16106 0.00003 + 17 Bend 3 1 4 29.41771 0.00001 + 18 Bend 3 4 5 118.16106 0.00003 + 19 Bend 4 5 6 120.46322 -0.00000 + 20 Bend 4 5 7 120.46322 -0.00000 + 21 Bend 6 5 7 119.07356 0.00001 22 Torsion 1 2 4 3 0.00000 0.00000 23 Torsion 1 2 4 5 180.00000 0.00000 24 Torsion 1 3 4 2 0.00000 0.00000 @@ -20351,14 +21290,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 Torsion 2 4 1 3 180.00000 0.00000 31 Torsion 2 4 5 6 0.00000 0.00000 32 Torsion 2 4 5 7 180.00000 0.00000 - 33 Torsion 3 1 2 4 0.00000 0.00000 + 33 Torsion 3 1 2 4 -0.00000 0.00000 34 Torsion 3 1 5 6 180.00000 0.00000 35 Torsion 3 1 5 7 0.00000 0.00000 36 Torsion 3 4 5 6 180.00000 0.00000 37 Torsion 3 4 5 7 0.00000 0.00000 38 Torsion 1 4 6 5 180.00000 0.00000 39 Torsion 1 4 7 5 180.00000 0.00000 - + ---------------------- Optimization converged @@ -20367,7 +21306,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -390.21386985 -1.4D-06 0.00006 0.00002 0.00040 0.00078 17.0 +@ 5 -390.21386688 -1.3D-06 0.00006 0.00002 0.00040 0.00078 47.0 ok ok ok ok @@ -20376,30 +21315,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 2.29376 -0.00000 - 2 Stretch 1 3 2.29376 -0.00000 - 3 Stretch 1 4 2.60112 0.00004 - 4 Stretch 2 4 1.27793 0.00005 - 5 Stretch 3 4 1.27793 0.00005 + 1 Stretch 1 2 2.29378 -0.00000 + 2 Stretch 1 3 2.29378 -0.00000 + 3 Stretch 1 4 2.60114 0.00004 + 4 Stretch 2 4 1.27792 0.00004 + 5 Stretch 3 4 1.27792 0.00004 6 Stretch 4 5 1.46989 -0.00003 7 Stretch 5 6 1.08536 0.00003 8 Stretch 5 7 1.08536 0.00003 - 9 Bend 1 2 4 88.74280 0.00002 - 10 Bend 1 3 4 88.74280 0.00002 - 11 Bend 1 4 2 61.83900 -0.00003 - 12 Bend 1 4 3 61.83900 -0.00003 - 13 Bend 2 1 3 58.83641 0.00002 - 14 Bend 2 1 4 29.41820 0.00001 - 15 Bend 2 4 3 123.67799 -0.00006 - 16 Bend 2 4 5 118.16100 0.00003 - 17 Bend 3 1 4 29.41820 0.00001 - 18 Bend 3 4 5 118.16100 0.00003 - 19 Bend 4 5 6 120.46338 -0.00000 - 20 Bend 4 5 7 120.46338 -0.00000 - 21 Bend 6 5 7 119.07324 0.00001 + 9 Bend 1 2 4 88.74335 0.00002 + 10 Bend 1 3 4 88.74335 0.00002 + 11 Bend 1 4 2 61.83894 -0.00003 + 12 Bend 1 4 3 61.83894 -0.00003 + 13 Bend 2 1 3 58.83543 0.00002 + 14 Bend 2 1 4 29.41771 0.00001 + 15 Bend 2 4 3 123.67788 -0.00006 + 16 Bend 2 4 5 118.16106 0.00003 + 17 Bend 3 1 4 29.41771 0.00001 + 18 Bend 3 4 5 118.16106 0.00003 + 19 Bend 4 5 6 120.46322 -0.00000 + 20 Bend 4 5 7 120.46322 -0.00000 + 21 Bend 6 5 7 119.07356 0.00001 22 Torsion 1 2 4 3 0.00000 0.00000 23 Torsion 1 2 4 5 180.00000 0.00000 24 Torsion 1 3 4 2 0.00000 0.00000 @@ -20411,94 +21350,94 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 Torsion 2 4 1 3 180.00000 0.00000 31 Torsion 2 4 5 6 0.00000 0.00000 32 Torsion 2 4 5 7 180.00000 0.00000 - 33 Torsion 3 1 2 4 0.00000 0.00000 + 33 Torsion 3 1 2 4 -0.00000 0.00000 34 Torsion 3 1 5 6 180.00000 0.00000 35 Torsion 3 1 5 7 0.00000 0.00000 36 Torsion 3 4 5 6 180.00000 0.00000 37 Torsion 3 4 5 7 0.00000 0.00000 38 Torsion 1 4 6 5 180.00000 0.00000 39 Torsion 1 4 7 5 180.00000 0.00000 - - - + + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 na 11.0000 0.00000000 0.00000000 -2.00145948 - 2 o 8.0000 0.00000000 -1.12665144 -0.00345987 - 3 o 8.0000 0.00000000 1.12665144 -0.00345987 - 4 c 6.0000 0.00000000 0.00000000 0.59965845 - 5 c 6.0000 0.00000000 0.00000000 2.06954442 - 6 h 1.0000 0.00000000 -0.93553139 2.61980941 - 7 h 1.0000 0.00000000 0.93553139 2.61980941 - + 1 na 11.0000 0.00000000 0.00000000 -2.00147619 + 2 o 8.0000 0.00000000 -1.12664162 -0.00345403 + 3 o 8.0000 0.00000000 1.12664162 -0.00345403 + 4 c 6.0000 0.00000000 0.00000000 0.59966040 + 5 c 6.0000 0.00000000 0.00000000 2.06954707 + 6 h 1.0000 0.00000000 -0.93553312 2.61980962 + 7 h 1.0000 0.00000000 0.93553312 2.61980962 + Atomic Mass ----------- - + na 22.989800 o 15.994910 c 12.000000 h 1.007825 - - Effective nuclear repulsion energy (a.u.) 169.0962139088 + + Effective nuclear repulsion energy (a.u.) 169.0963393433 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -1.5431050529 - + 0.0000000000 0.0000000000 -1.5432228853 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 4 5 6 - - + + Final and change from initial internal coordinates -------------------------------------------------- - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 2.29376 0.11376 - 2 Stretch 1 3 2.29376 0.11376 - 3 Stretch 1 4 2.60112 0.13455 - 4 Stretch 2 4 1.27793 -0.00278 - 5 Stretch 3 4 1.27793 -0.00278 + 1 Stretch 1 2 2.29378 0.11378 + 2 Stretch 1 3 2.29378 0.11378 + 3 Stretch 1 4 2.60114 0.13457 + 4 Stretch 2 4 1.27792 -0.00279 + 5 Stretch 3 4 1.27792 -0.00279 6 Stretch 4 5 1.46989 0.00434 7 Stretch 5 6 1.08536 0.00112 8 Stretch 5 7 1.08536 0.00112 - 9 Bend 1 2 4 88.74280 1.91120 - 10 Bend 1 3 4 88.74280 1.91120 - 11 Bend 1 4 2 61.83900 -0.10240 - 12 Bend 1 4 3 61.83900 -0.10240 - 13 Bend 2 1 3 58.83641 -3.61759 - 14 Bend 2 1 4 29.41820 -1.80880 - 15 Bend 2 4 3 123.67799 -0.20481 - 16 Bend 2 4 5 118.16100 0.10240 - 17 Bend 3 1 4 29.41820 -1.80880 - 18 Bend 3 4 5 118.16100 0.10240 - 19 Bend 4 5 6 120.46338 0.46902 - 20 Bend 4 5 7 120.46338 0.46902 - 21 Bend 6 5 7 119.07324 -0.93805 + 9 Bend 1 2 4 88.74335 1.91175 + 10 Bend 1 3 4 88.74335 1.91175 + 11 Bend 1 4 2 61.83894 -0.10246 + 12 Bend 1 4 3 61.83894 -0.10246 + 13 Bend 2 1 3 58.83543 -3.61857 + 14 Bend 2 1 4 29.41771 -1.80929 + 15 Bend 2 4 3 123.67788 -0.20492 + 16 Bend 2 4 5 118.16106 0.10246 + 17 Bend 3 1 4 29.41771 -1.80929 + 18 Bend 3 4 5 118.16106 0.10246 + 19 Bend 4 5 6 120.46322 0.46887 + 20 Bend 4 5 7 120.46322 0.46887 + 21 Bend 6 5 7 119.07356 -0.93773 22 Torsion 1 2 4 3 0.00000 0.00000 23 Torsion 1 2 4 5 180.00000 0.00000 24 Torsion 1 3 4 2 0.00000 0.00000 @@ -20510,24 +21449,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 Torsion 2 4 1 3 180.00000 0.00000 31 Torsion 2 4 5 6 0.00000 0.00000 32 Torsion 2 4 5 7 180.00000 0.00000 - 33 Torsion 3 1 2 4 0.00000 0.00000 + 33 Torsion 3 1 2 4 -0.00000 0.00000 34 Torsion 3 1 5 6 180.00000 0.00000 35 Torsion 3 1 5 7 0.00000 0.00000 36 Torsion 3 4 5 6 180.00000 0.00000 37 Torsion 3 4 5 7 0.00000 0.00000 38 Torsion 1 4 6 5 180.00000 0.00000 39 Torsion 1 4 7 5 180.00000 0.00000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 o | 1 na | 4.33458 | 2.29376 - 3 o | 1 na | 4.33458 | 2.29376 - 4 c | 1 na | 4.91540 | 2.60112 - 4 c | 2 o | 2.41493 | 1.27793 - 4 c | 3 o | 2.41493 | 1.27793 + 2 o | 1 na | 4.33461 | 2.29378 + 3 o | 1 na | 4.33461 | 2.29378 + 4 c | 1 na | 4.91544 | 2.60114 + 4 c | 2 o | 2.41491 | 1.27792 + 4 c | 3 o | 2.41491 | 1.27792 5 c | 4 c | 2.77768 | 1.46989 6 h | 5 c | 2.05104 | 1.08536 7 h | 5 c | 2.05104 | 1.08536 @@ -20563,18 +21502,29 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Task times cpu: 16.8s wall: 16.8s - - + Task times cpu: 47.0s wall: 47.0s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 6581 6581 5.63e+05 5.07e+04 1.17e+05 0 0 1.27e+04 +number of processes/call 6.00e+11 -1.75e+14 2.76e+11 0.00e+00 0.00e+00 +bytes total: 6.39e+08 1.30e+08 3.04e+08 0.00e+00 0.00e+00 1.02e+05 +bytes remote: 3.83e+08 3.95e+07 1.96e+08 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 1110304 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -20583,18 +21533,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 27 62 + maximum number of blocks 27 57 current total bytes 0 0 - maximum total bytes 9085040 25980152 + maximum total bytes 9085056 25980136 maximum total K-bytes 9086 25981 maximum total M-bytes 10 26 - - + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, @@ -20620,28 +21570,27 @@ MA usage statistics: "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 - + AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, - N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, - J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, - A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, - S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, - V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, - J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, - A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, - D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, - A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, - M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, - J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, - J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, - M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, - J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, - R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, - K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, + A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, + O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, + Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, + T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, + G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, + K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, + T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, + E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, + R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 17.0s wall: 17.0s + Total times cpu: 47.0s wall: 47.0s diff --git a/QA/tests/cs-ano-uncontr-so/cs-ano-uncontr-so.out b/QA/tests/cs-ano-uncontr-so/cs-ano-uncontr-so.out index adeb8adf84..31287fe054 100644 --- a/QA/tests/cs-ano-uncontr-so/cs-ano-uncontr-so.out +++ b/QA/tests/cs-ano-uncontr-so/cs-ano-uncontr-so.out @@ -1,6 +1,5 @@ - argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/cs-ano-uncontr-so/cs-ano-uncontr-so.nw - NWChem w/ OpenMP: maximum threads = 1 - + argument 1 = cs-ano-uncontr-so.nw + ============================== echo of input deck ============================== @@ -194,26 +193,26 @@ task sodft - - - Northwest Computational Chemistry Package (NWChem) 7.3.1 - -------------------------------------------------------- - - + + + Northwest Computational Chemistry Package (NWChem) 6.8 + ------------------------------------------------------ + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2025 + + Copyright (c) 1994-2017 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -229,17 +228,16 @@ task sodft Job information --------------- - hostname = mica - program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem - date = Mon Jan 26 22:32:03 2026 + hostname = kohn + program = ../../../bin/LINUX64/nwchem + date = Wed Sep 20 10:33:43 2017 - compiled = Mon_Jan_26_20:52:02_2026 - source = /data/edo/nwchem/nwchem_libstdcpp-error - nwchem branch = 7.3.1 - nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 - ga revision = 5.9.2 - use scalapack = T - input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/cs-ano-uncontr-so/cs-ano-uncontr-so.nw + compiled = Wed_Sep_20_10:10:43_2017 + source = /home/niri/nwchem/nwchem-6.8 + nwchem branch = 6.8 + nwchem revision = 29444 + ga revision = N/A + input = cs-ano-uncontr-so.nw prefix = cs-ano-uncontr-so. data base = ./cs-ano-uncontr-so.db status = startup @@ -251,47 +249,47 @@ task sodft Memory information ------------------ - heap = 32767998 doubles = 250.0 Mbytes - stack = 32767995 doubles = 250.0 Mbytes - global = 65536000 doubles = 500.0 Mbytes (distinct from heap & stack) - total = 131071993 doubles = 1000.0 Mbytes + heap = 32767994 doubles = 250.0 Mbytes + stack = 32767999 doubles = 250.0 Mbytes + global = 65536000 doubles = 500.0 Mbytes (distinct from heap & stack) + total = 131071993 doubles = 1000.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Cs 55.0000 0.00000000 0.00000000 0.00000000 - + Atomic Mass ----------- - + Cs 132.905100 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -300,14 +298,17 @@ task sodft X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + XYZ format geometry ------------------- 1 geometry Cs 0.00000000 0.00000000 0.00000000 - + + library name resolved from: environment + library file name is: + Basis "ao basis" -> "" (spherical) ----- Cs (Caesium) @@ -315,153 +316,153 @@ task sodft Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.36692484E+11 1.000000 - + 2 S 2.73384968E+10 1.000000 - + 3 S 5.46769936E+09 1.000000 - + 4 S 1.09353987E+09 1.000000 - + 5 S 2.18707974E+08 1.000000 - + 6 S 4.37415949E+07 1.000000 - + 7 S 7.87368734E+06 1.000000 - + 8 S 1.85215565E+06 1.000000 - + 9 S 5.04542030E+05 1.000000 - + 10 S 1.54191073E+05 1.000000 - + 11 S 5.16388627E+04 1.000000 - + 12 S 1.86600284E+04 1.000000 - + 13 S 7.17733645E+03 1.000000 - + 14 S 2.90288968E+03 1.000000 - + 15 S 1.22409014E+03 1.000000 - + 16 S 5.34883231E+02 1.000000 - + 17 S 2.38946336E+02 1.000000 - + 18 S 1.09978553E+02 1.000000 - + 19 S 5.23596680E+01 1.000000 - + 20 S 2.53350581E+01 1.000000 - + 21 S 1.24425921E+01 1.000000 - + 22 S 6.07225684E+00 1.000000 - + 23 S 2.89759660E+00 1.000000 - + 24 S 1.33489028E+00 1.000000 - + 25 S 5.52116560E-01 1.000000 - + 26 S 2.17629200E-01 1.000000 - + 27 S 8.70516800E-02 1.000000 - + 28 S 3.48206700E-02 1.000000 - + 29 S 1.39282700E-02 1.000000 - + 30 S 5.57131000E-03 1.000000 - + 31 S 2.22852000E-03 1.000000 - + 32 P 3.12748924E+06 1.000000 - + 33 P 4.59367446E+05 1.000000 - + 34 P 9.66368075E+04 1.000000 - + 35 P 2.53251102E+04 1.000000 - + 36 P 7.89800768E+03 1.000000 - + 37 P 2.83659436E+03 1.000000 - + 38 P 1.13593879E+03 1.000000 - + 39 P 4.93723904E+02 1.000000 - + 40 P 2.27953266E+02 1.000000 - + 41 P 1.09896427E+02 1.000000 - + 42 P 5.44932110E+01 1.000000 - + 43 P 2.68611892E+01 1.000000 - + 44 P 1.35790489E+01 1.000000 - + 45 P 6.89780504E+00 1.000000 - + 46 P 3.35956284E+00 1.000000 - + 47 P 1.60472212E+00 1.000000 - + 48 P 6.47382360E-01 1.000000 - + 49 P 2.58952940E-01 1.000000 - + 50 P 1.03581180E-01 1.000000 - + 51 P 4.14324700E-02 1.000000 - + 52 P 1.65729900E-02 1.000000 - + 53 P 6.62919000E-03 1.000000 - + 54 D 2.90288968E+03 1.000000 - + 55 D 1.22409014E+03 1.000000 - + 56 D 5.34883231E+02 1.000000 - + 57 D 2.38946336E+02 1.000000 - + 58 D 1.09978553E+02 1.000000 - + 59 D 5.23596680E+01 1.000000 - + 60 D 2.53350581E+01 1.000000 - + 61 D 1.24425921E+01 1.000000 - + 62 D 6.07225684E+00 1.000000 - + 63 D 2.89759660E+00 1.000000 - + 64 D 1.33489028E+00 1.000000 - + 65 D 5.52116560E-01 1.000000 - + 66 D 1.93240800E-01 1.000000 - + 67 D 6.76342800E-02 1.000000 - + 68 D 2.70537100E-02 1.000000 - + 69 F 1.33217200E+00 1.000000 - + 70 F 5.32869000E-01 1.000000 - + 71 F 2.13147000E-01 1.000000 - + 72 F 8.52590000E-02 1.000000 - + 73 G 1.66520000E+00 1.000000 - + 74 G 2.66400000E-01 1.000000 - + Summary of "ao basis" -> "" (spherical) @@ -472,11 +473,11 @@ task sodft xc_inp: hfexch multiplicative factor not found. - + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -486,21 +487,20 @@ task sodft Cs user specified 74 218 31s22p15d4f2g - + Using Relativistic ZORA Model Potential Approach C. van Wullen, J. Chem. Phys. 109, 392 (1998) C. van Wullen, C. Michauk, J. Chem. Phys. 123, 204113 (2005) - + Reading Model Potential File: - /data/edo/nwchem/nwchem_libstdcpp-error/src/basis/libraries/rel-modelpotentials - /modbas.4c - + /home/niri/nwchem/nwchem-6.8/src/basis/libraries/rel-modelpotentials/modbas.4c + Caching 1-el integrals - IANGQUAD = 0 - IANGQUAD must be in the range: 1- 29 ; resetting. + IANGQUAD = 0 + IANGQUAD must be in the range: 1- 29 ; resetting. itol2e modified to match energy convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -512,18 +512,18 @@ task sodft Charge : 0 Spin multiplicity: 2 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 + Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 218 number of shells: 74 Convergence on energy requested: 1.00D-10 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Hartree-Fock (Exact) Exchange 1.000 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -536,9 +536,9 @@ task sodft Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters + dE off: 2 iters 30 iters 30 iters + - Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-30 @@ -549,14 +549,14 @@ task sodft Performing spin-orbit DFT (SO-DFT) calculations ----------------------------------------------- - + Performing ZORA calculations ---------------------------- - - + + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7553.93062061 Read atomic ZORA corrections from ./cs-ano-uncontr-so.zora_so @@ -564,24 +564,23 @@ task sodft dft_zora_read_so: failed to open ./cs-ano-uncontr-so.zora_so Generating atomic ZORA corrections ---------------------------------- - - Local filesystem for scratch_dir + Grid_pts file = ./cs-ano-uncontr-so.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 24 Max. recs in file = 3148778 + Max. records in memory = 24 Max. recs in file = 766089 Grid integrated density: 55.000000000000 Requested integration accuracy: 0.10E-19 Wrote atomic ZORA corrections to ./cs-ano-uncontr-so.zora_so - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7553.93062061 - + Non-variational initial energy ------------------------------ @@ -589,4244 +588,4244 @@ task sodft 1-e energy = -10356.411595 2-e energy = 2802.516633 HOMO = -0.053386 - LUMO = 0.004551 - - Time prior to 1st pass: 8.1 + LUMO = 0.004552 + + Time prior to 1st pass: 13.1 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.46 32462110 + Heap Space remaining (MW): 32.46 32462106 Stack Space remaining (MW): 32.38 32381964 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7845.2994671333 -7.85D+03 5.16D-03 5.72D+06 11.0 + d= 0,ls=0.0,diis 1 -7845.2994575221 -7.85D+03 5.16D-03 5.72D+06 21.2 4.98D-03 5.72D+06 - d= 0,ls=0.0,diis 2 -7911.8194276145 -6.65D+01 1.20D-03 4.42D+01 18.4 + d= 0,ls=0.0,diis 2 -7911.8194084020 -6.65D+01 1.20D-03 4.42D+01 41.0 1.02D-03 4.42D+01 - d= 0,ls=0.0,diis 3 -7911.9600489262 -1.41D-01 9.25D-04 2.27D+00 25.6 + d= 0,ls=0.0,diis 3 -7911.9600307307 -1.41D-01 9.25D-04 2.27D+00 62.3 8.14D-04 2.27D+00 - d= 0,ls=0.0,diis 4 -7911.9883983436 -2.83D-02 2.80D-04 8.38D-02 32.8 + d= 0,ls=0.0,diis 4 -7911.9883805225 -2.83D-02 2.80D-04 8.38D-02 84.9 1.89D-04 8.38D-02 - d= 0,ls=0.0,diis 5 -7911.9904979970 -2.10D-03 1.39D-04 5.30D-04 40.2 + d= 0,ls=0.0,diis 5 -7911.9904801666 -2.10D-03 1.39D-04 5.30D-04 107.7 2.97D-05 5.30D-04 - d= 0,ls=0.0,diis 6 -7911.9905421182 -4.41D-05 1.06D-04 4.26D-06 47.6 + d= 0,ls=0.0,diis 6 -7911.9905242737 -4.41D-05 1.06D-04 4.26D-06 131.1 3.85D-06 4.26D-06 - d= 0,ls=0.0,diis 7 -7911.9905519017 -9.78D-06 8.37D-05 6.97D-07 54.9 + d= 0,ls=0.0,diis 7 -7911.9905340510 -9.78D-06 8.37D-05 6.97D-07 154.8 2.52D-06 6.97D-07 - d= 0,ls=0.0,diis 8 -7911.9905547850 -2.88D-06 1.98D-05 2.96D-08 62.2 + d= 0,ls=0.0,diis 8 -7911.9905369328 -2.88D-06 1.98D-05 2.96D-08 178.4 3.86D-07 2.96D-08 Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 9 -7911.9905548987 -1.14D-07 1.12D-06 2.80D-10 69.6 - 1.65D-08 2.80D-10 - d= 0,ls=0.0,diis 10 -7911.9905548991 -4.27D-10 7.14D-08 1.12D-11 76.8 - 4.20D-09 1.12D-11 - d= 0,ls=0.0,diis 11 -7911.9905548991 -9.09D-12 9.31D-09 1.18D-11 84.0 - 2.59D-09 1.18D-11 + d= 0,ls=0.0,diis 9 -7911.9905370465 -1.14D-07 1.13D-06 2.55D-10 202.1 + 1.61D-08 2.55D-10 + d= 0,ls=0.0,diis 10 -7911.9905370469 -4.39D-10 6.68D-08 3.45D-12 225.9 + 3.46D-09 3.45D-12 + d= 0,ls=0.0,diis 11 -7911.9905370469 4.18D-11 9.90D-09 2.41D-13 249.4 + 9.05D-10 2.41D-13 zoraso: enough mem for repl - Total SO-DFT energy = -7911.990554899179 - One electron energy = -10770.488825202934 - Coulomb energy = 3049.685880977253 - Exchange-Corr. energy = -191.187610673498 + Total SO-DFT energy = -7911.990537046903 + One electron energy = -10770.488808208853 + Coulomb energy = 3049.685881595843 + Exchange-Corr. energy = -191.187610433892 Nuclear repulsion energy = 0.000000000000 - Scaling correction = 129.486469606157 + Scaling correction = 129.486467371807 Numeric. integr. density = 0.000000000000 - Total iterative time = 82.9s + Total iterative time = 257.6s + - DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.328250D+03 - MO Center= -1.5D-15, -2.8D-15, -1.1D-14, r^2= 2.4D-04 + MO Center= -1.1D-16, -2.3D-16, 7.7D-17, r^2= 1.5D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.353861 -0.000000 1 Cs s 15 0.329021 0.000000 1 Cs s - 14 0.188371 -0.000000 1 Cs s 17 0.147515 -0.000000 1 Cs s - 13 0.085106 0.000000 1 Cs s 12 0.034254 -0.000000 1 Cs s - + 16 0.277302 0.219820 1 Cs s 15 0.257837 0.204390 1 Cs s + 14 0.147616 0.117017 1 Cs s 17 0.115600 0.091638 1 Cs s + 13 0.066693 0.052868 1 Cs s 12 0.026843 0.021279 1 Cs s + Vector 2 Occ=1.000000D+00 E=-1.328249D+03 - MO Center= -5.4D-22, 3.1D-21, 8.7D-22, r^2= 1.2D-16 + MO Center= 6.1D-25, -4.1D-26, -1.8D-24, r^2= 1.0D-20 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 234 -0.340745 -0.095449 1 Cs s 233 -0.316826 -0.088749 1 Cs s - 232 -0.181389 -0.050810 1 Cs s 235 -0.142048 -0.039790 1 Cs s - 231 -0.081952 -0.022956 1 Cs s 230 -0.032984 -0.009240 1 Cs s - + 234 0.353861 0.000206 1 Cs s 233 0.329021 0.000192 1 Cs s + 232 0.188371 0.000110 1 Cs s 235 0.147516 0.000086 1 Cs s + 231 0.085106 0.000050 1 Cs s 230 0.034254 0.000020 1 Cs s + Vector 3 Occ=1.000000D+00 E=-2.121779D+02 - MO Center= 3.5D-13, -9.0D-14, -1.4D-12, r^2= 4.1D-03 + MO Center= -8.0D-14, -6.4D-14, 2.2D-14, r^2= 1.2D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 19 0.589663 0.000000 1 Cs s 18 0.415693 -0.000000 1 Cs s - 16 -0.215874 0.000000 1 Cs s 20 0.166965 -0.000000 1 Cs s - 15 -0.146723 -0.000000 1 Cs s 17 -0.082742 0.000000 1 Cs s - 14 -0.071564 0.000000 1 Cs s 13 -0.029987 -0.000000 1 Cs s - + 19 0.321498 -0.494309 1 Cs s 18 0.226645 -0.348472 1 Cs s + 16 -0.117700 0.180966 1 Cs s 20 0.091033 -0.139966 1 Cs s + 15 -0.079997 0.122997 1 Cs s 17 -0.045113 0.069362 1 Cs s + 14 -0.039019 0.059992 1 Cs s 13 -0.016349 0.025138 1 Cs s + Vector 4 Occ=1.000000D+00 E=-2.121776D+02 - MO Center= -4.4D-23, -5.7D-24, -1.6D-22, r^2= 3.6D-21 + MO Center= 1.9D-23, -1.5D-25, -2.2D-23, r^2= 1.8D-21 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 237 -0.413585 -0.420299 1 Cs s 236 -0.291561 -0.296293 1 Cs s - 234 0.151412 0.153870 1 Cs s 238 -0.117109 -0.119010 1 Cs s - 233 0.102910 0.104581 1 Cs s 235 0.058035 0.058977 1 Cs s - 232 0.050194 0.051009 1 Cs s 231 0.021032 0.021374 1 Cs s - + 237 0.588930 0.029425 1 Cs s 236 0.415171 0.020744 1 Cs s + 234 -0.215605 -0.010773 1 Cs s 238 0.166759 0.008332 1 Cs s + 233 -0.146540 -0.007322 1 Cs s 235 -0.082639 -0.004129 1 Cs s + 232 -0.071475 -0.003571 1 Cs s 231 -0.029949 -0.001496 1 Cs s + Vector 5 Occ=1.000000D+00 E=-1.991782D+02 - MO Center= -2.2D-15, 7.7D-14, -9.3D-14, r^2= 1.0D-03 + MO Center= -7.0D-14, -2.5D-15, -7.4D-16, r^2= 1.0D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 0.031997 0.215339 1 Cs px 60 0.215339 -0.031997 1 Cs py - 279 -0.031997 -0.215338 1 Cs pz 57 0.156444 -0.023246 1 Cs py - 56 0.023246 0.156444 1 Cs px 276 -0.023246 -0.156443 1 Cs pz - 63 0.153627 -0.022827 1 Cs py 62 0.022827 0.153627 1 Cs px - 282 -0.022827 -0.153626 1 Cs pz 53 0.011343 0.076339 1 Cs px - + 60 -0.002066 0.217693 1 Cs py 59 -0.217693 -0.002066 1 Cs px + 279 0.217692 0.002066 1 Cs pz 57 -0.001501 0.158155 1 Cs py + 56 -0.158155 -0.001501 1 Cs px 276 0.158154 0.001501 1 Cs pz + 63 -0.001474 0.155306 1 Cs py 62 -0.155306 -0.001474 1 Cs px + 282 0.155306 0.001474 1 Cs pz 54 -0.000732 0.077173 1 Cs py + Vector 6 Occ=1.000000D+00 E=-1.991782D+02 - MO Center= 5.5D-13, -3.1D-13, 8.5D-13, r^2= 1.0D-03 + MO Center= -2.1D-17, 3.3D-17, -6.4D-16, r^2= 5.9D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 61 0.216926 0.018380 1 Cs pz 277 0.216925 0.018380 1 Cs px - 278 -0.018380 0.216925 1 Cs py 58 0.157598 0.013353 1 Cs pz - 274 0.157597 0.013353 1 Cs px 275 -0.013353 0.157597 1 Cs py - 64 0.154759 0.013113 1 Cs pz 280 0.154758 0.013113 1 Cs px - 281 -0.013113 0.154758 1 Cs py 55 0.076901 0.006516 1 Cs pz - + 61 -0.016628 -0.217068 1 Cs pz 278 0.217066 -0.016628 1 Cs py + 277 -0.016628 -0.217066 1 Cs px 58 -0.012080 -0.157700 1 Cs pz + 275 0.157699 -0.012080 1 Cs py 274 -0.012080 -0.157699 1 Cs px + 64 -0.011863 -0.154860 1 Cs pz 281 0.154859 -0.011863 1 Cs py + 280 -0.011863 -0.154859 1 Cs px 55 -0.005895 -0.076952 1 Cs pz + Vector 7 Occ=1.000000D+00 E=-1.861405D+02 - MO Center= 2.3D-13, -2.0D-12, 3.2D-13, r^2= 1.7D-03 + MO Center= 1.4D-13, -9.0D-14, -1.5D-15, r^2= 1.7D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 60 -0.234356 -0.129967 1 Cs py 59 -0.129965 0.234357 1 Cs px - 63 -0.184491 -0.102313 1 Cs py 62 -0.102312 0.184491 1 Cs px - 57 -0.156824 -0.086970 1 Cs py 56 -0.086969 0.156824 1 Cs px - 54 -0.069787 -0.038701 1 Cs py 53 -0.038701 0.069787 1 Cs px - 66 -0.053251 -0.029532 1 Cs py 65 -0.029531 0.053252 1 Cs px - + 60 -0.146263 0.224547 1 Cs py 59 0.224547 0.146263 1 Cs px + 63 -0.115142 0.176769 1 Cs py 62 0.176769 0.115142 1 Cs px + 57 -0.097875 0.150260 1 Cs py 56 0.150260 0.097875 1 Cs px + 54 -0.043554 0.066865 1 Cs py 53 0.066865 0.043554 1 Cs px + 66 -0.033235 0.051022 1 Cs py 65 0.051022 0.033235 1 Cs px + Vector 8 Occ=1.000000D+00 E=-1.861405D+02 - MO Center= -8.2D-13, 2.6D-13, 1.4D-12, r^2= 2.2D-03 + MO Center= 3.9D-17, 6.7D-17, -1.6D-16, r^2= 8.6D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 61 -0.309055 -0.015386 1 Cs pz 64 -0.243296 -0.012112 1 Cs pz - 58 -0.206810 -0.010296 1 Cs pz 278 -0.007692 0.154529 1 Cs py - 277 0.154528 0.007694 1 Cs px 281 -0.006056 0.121649 1 Cs py - 280 0.121648 0.006057 1 Cs px 275 -0.005148 0.103406 1 Cs py - 274 0.103405 0.005148 1 Cs px 55 -0.092030 -0.004582 1 Cs pz - + 61 0.019152 -0.308845 1 Cs pz 64 0.015077 -0.243130 1 Cs pz + 58 0.012816 -0.206669 1 Cs pz 278 -0.154423 -0.009576 1 Cs py + 277 -0.009576 0.154423 1 Cs px 281 -0.121566 -0.007538 1 Cs py + 280 -0.007538 0.121566 1 Cs px 275 -0.103335 -0.006408 1 Cs py + 274 -0.006408 0.103335 1 Cs px 55 0.005703 -0.091968 1 Cs pz + Vector 9 Occ=1.000000D+00 E=-1.861404D+02 - MO Center= -2.1D-13, 9.8D-14, -1.2D-13, r^2= 5.6D-04 + MO Center= 2.7D-14, -9.1D-16, 1.3D-16, r^2= 5.6D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 279 -0.308574 -0.023124 1 Cs pz 282 -0.242917 -0.018204 1 Cs pz - 276 -0.206488 -0.015474 1 Cs pz 59 -0.154287 -0.011561 1 Cs px - 60 -0.011563 0.154285 1 Cs py 62 -0.121458 -0.009101 1 Cs px - 63 -0.009103 0.121457 1 Cs py 56 -0.103244 -0.007736 1 Cs px - 57 -0.007738 0.103243 1 Cs py 273 -0.091887 -0.006886 1 Cs pz - + 279 -0.309434 -0.001728 1 Cs pz 282 -0.243595 -0.001360 1 Cs pz + 276 -0.207064 -0.001156 1 Cs pz 59 -0.154716 -0.000864 1 Cs px + 60 -0.000864 0.154716 1 Cs py 62 -0.121796 -0.000680 1 Cs px + 63 -0.000680 0.121796 1 Cs py 56 -0.103531 -0.000578 1 Cs px + 57 -0.000578 0.103531 1 Cs py 273 -0.092143 -0.000515 1 Cs pz + Vector 10 Occ=1.000000D+00 E=-1.861404D+02 - MO Center= 1.8D-18, -3.8D-19, 1.9D-18, r^2= 3.5D-14 + MO Center= 6.0D-26, 4.6D-24, -5.3D-24, r^2= 9.9D-19 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 277 0.100067 -0.248598 1 Cs px 278 -0.248598 -0.100066 1 Cs py - 280 0.078776 -0.195702 1 Cs px 281 -0.195702 -0.078775 1 Cs py - 274 0.066962 -0.166354 1 Cs px 275 -0.166354 -0.066961 1 Cs py - 271 0.029798 -0.074027 1 Cs px 272 -0.074027 -0.029798 1 Cs py - 283 0.022738 -0.056487 1 Cs px 284 -0.056487 -0.022737 1 Cs py - + 277 -0.010916 0.267759 1 Cs px 278 0.267759 0.010916 1 Cs py + 280 -0.008594 0.210787 1 Cs px 281 0.210787 0.008594 1 Cs py + 274 -0.007305 0.179176 1 Cs px 275 0.179176 0.007305 1 Cs py + 271 -0.003251 0.079733 1 Cs px 272 0.079733 0.003251 1 Cs py + 283 -0.002480 0.060841 1 Cs px 284 0.060841 0.002480 1 Cs py + Vector 11 Occ=1.000000D+00 E=-4.574838D+01 - MO Center= 2.2D-11, 7.4D-12, -4.3D-11, r^2= 2.8D-02 + MO Center= 4.5D-14, 1.6D-13, 1.3D-13, r^2= 1.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 21 0.881456 -0.000000 1 Cs s 19 -0.614399 -0.000000 1 Cs s - 22 0.397116 0.000000 1 Cs s 18 -0.295357 0.000000 1 Cs s - 16 0.106024 0.000000 1 Cs s 15 0.068527 0.000000 1 Cs s - 17 0.043459 -0.000000 1 Cs s 14 0.032620 -0.000000 1 Cs s - + 21 -0.551573 -0.687555 1 Cs s 19 0.384461 0.479245 1 Cs s + 22 -0.248496 -0.309759 1 Cs s 18 0.184820 0.230385 1 Cs s + 16 -0.066345 -0.082701 1 Cs s 15 -0.042881 -0.053453 1 Cs s + 17 -0.027195 -0.033899 1 Cs s 14 -0.020412 -0.025444 1 Cs s + Vector 12 Occ=1.000000D+00 E=-4.574776D+01 - MO Center= 7.4D-18, -1.7D-17, -3.5D-18, r^2= 1.6D-14 + MO Center= 1.3D-21, -7.7D-21, 8.5D-21, r^2= 1.8D-18 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 239 -0.880092 0.048815 1 Cs s 237 0.613433 -0.034024 1 Cs s - 240 -0.396528 0.021994 1 Cs s 236 0.294898 -0.016357 1 Cs s - 234 -0.105859 0.005872 1 Cs s 233 -0.068421 0.003795 1 Cs s - 235 -0.043393 0.002407 1 Cs s 232 -0.032569 0.001806 1 Cs s - + 239 0.144553 -0.869511 1 Cs s 237 -0.100755 0.606058 1 Cs s + 240 0.065129 -0.391761 1 Cs s 236 -0.048436 0.291353 1 Cs s + 234 0.017387 -0.104587 1 Cs s 233 0.011238 -0.067598 1 Cs s + 235 0.007127 -0.042871 1 Cs s 232 0.005349 -0.032178 1 Cs s + Vector 13 Occ=1.000000D+00 E=-4.025550D+01 - MO Center= -5.7D-11, 3.1D-11, -1.4D-11, r^2= 9.0D-03 + MO Center= -8.7D-13, -1.6D-13, -1.5D-13, r^2= 9.0D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 69 0.053084 -0.315610 1 Cs py 68 0.315610 0.053084 1 Cs px - 288 -0.315596 -0.053082 1 Cs pz 66 0.031217 -0.185601 1 Cs py - 65 0.185601 0.031217 1 Cs px 285 -0.185587 -0.031215 1 Cs pz - 72 0.022742 -0.135209 1 Cs py 71 0.135209 0.022742 1 Cs px - 291 -0.135196 -0.022739 1 Cs pz 60 -0.020101 0.119511 1 Cs py - + 68 -0.313638 -0.063711 1 Cs px 69 -0.063711 0.313638 1 Cs py + 288 0.313624 0.063709 1 Cs pz 65 -0.184441 -0.037467 1 Cs px + 66 -0.037467 0.184441 1 Cs py 285 0.184428 0.037464 1 Cs pz + 72 -0.027294 0.134364 1 Cs py 71 -0.134364 -0.027294 1 Cs px + 291 0.134351 0.027292 1 Cs pz 59 0.118764 0.024125 1 Cs px + Vector 14 Occ=1.000000D+00 E=-4.025544D+01 - MO Center= 2.2D-11, 1.8D-11, 1.1D-11, r^2= 9.0D-03 + MO Center= -4.0D-14, 1.1D-13, -8.1D-13, r^2= 8.7D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 70 -0.319968 -0.007259 1 Cs pz 287 0.007259 -0.319954 1 Cs py - 286 -0.319954 -0.007259 1 Cs px 67 -0.188163 -0.004269 1 Cs pz - 284 0.004268 -0.188149 1 Cs py 283 -0.188149 -0.004268 1 Cs px - 73 -0.137077 -0.003110 1 Cs pz 289 -0.137063 -0.003109 1 Cs px - 290 0.003109 -0.137063 1 Cs py 61 0.121161 0.002749 1 Cs pz - + 70 -0.314666 -0.058461 1 Cs pz 287 0.058458 -0.314652 1 Cs py + 286 -0.314652 -0.058458 1 Cs px 67 -0.185045 -0.034379 1 Cs pz + 284 0.034376 -0.185031 1 Cs py 283 -0.185031 -0.034376 1 Cs px + 73 -0.134805 -0.025045 1 Cs pz 290 0.025043 -0.134792 1 Cs py + 289 -0.134792 -0.025043 1 Cs px 61 0.119153 0.022137 1 Cs pz + Vector 15 Occ=1.000000D+00 E=-3.769190D+01 - MO Center= 1.5D-10, -1.4D-10, 2.8D-11, r^2= 1.5D-02 + MO Center= -1.1D-13, 3.6D-13, -3.6D-14, r^2= 1.5D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 68 0.376161 -0.136607 1 Cs px 69 0.136606 0.376161 1 Cs py - 65 0.184560 -0.067025 1 Cs px 66 0.067025 0.184560 1 Cs py - 71 0.184141 -0.066873 1 Cs px 72 0.066872 0.184141 1 Cs py - 59 -0.142911 0.051900 1 Cs px 60 -0.051900 -0.142911 1 Cs py - 56 -0.089227 0.032404 1 Cs px 57 -0.032404 -0.089227 1 Cs py - + 68 0.196506 0.348631 1 Cs px 69 -0.348631 0.196506 1 Cs py + 65 0.096414 0.171053 1 Cs px 66 -0.171053 0.096414 1 Cs py + 71 0.096195 0.170665 1 Cs px 72 -0.170665 0.096195 1 Cs py + 59 -0.074657 -0.132452 1 Cs px 60 0.132452 -0.074657 1 Cs py + 56 -0.046612 -0.082697 1 Cs px 57 0.082697 -0.046612 1 Cs py + Vector 16 Occ=1.000000D+00 E=-3.769185D+01 - MO Center= -5.7D-11, -5.0D-11, 1.7D-12, r^2= 1.9D-02 + MO Center= 6.7D-15, -2.1D-13, 3.5D-13, r^2= 1.9D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 70 0.461911 0.013182 1 Cs pz 287 0.006592 -0.230976 1 Cs py - 286 -0.230975 -0.006592 1 Cs px 67 0.226632 0.006468 1 Cs pz - 73 0.226119 0.006453 1 Cs pz 61 -0.175489 -0.005008 1 Cs pz - 284 0.003234 -0.113322 1 Cs py 283 -0.113322 -0.003234 1 Cs px - 290 0.003227 -0.113062 1 Cs py 289 -0.113062 -0.003227 1 Cs px - + 70 0.452920 0.091647 1 Cs pz 287 0.045828 -0.226480 1 Cs py + 286 -0.226480 -0.045828 1 Cs px 67 0.222221 0.044966 1 Cs pz + 73 0.221717 0.044864 1 Cs pz 61 -0.172073 -0.034819 1 Cs pz + 284 0.022484 -0.111116 1 Cs py 283 -0.111116 -0.022484 1 Cs px + 290 0.022433 -0.110861 1 Cs py 289 -0.110861 -0.022433 1 Cs px + Vector 17 Occ=1.000000D+00 E=-3.769180D+01 - MO Center= 1.7D-11, -7.8D-11, 1.1D-11, r^2= 4.8D-03 + MO Center= -2.0D-13, -1.2D-13, 5.8D-15, r^2= 4.8D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 288 0.280100 0.367570 1 Cs pz 69 0.183770 -0.140037 1 Cs py - 68 0.140038 0.183769 1 Cs px 285 0.137423 0.180338 1 Cs pz - 291 0.137109 0.179925 1 Cs pz 279 -0.106413 -0.139644 1 Cs pz - 66 0.090164 -0.068708 1 Cs py 65 0.068708 0.090164 1 Cs px - 72 0.089961 -0.068552 1 Cs py 71 0.068553 0.089960 1 Cs px - + 288 0.374085 0.271338 1 Cs pz 69 0.135657 -0.187026 1 Cs py + 68 0.187026 0.135657 1 Cs px 285 0.183534 0.133124 1 Cs pz + 291 0.183114 0.132820 1 Cs pz 279 -0.142119 -0.103085 1 Cs pz + 66 0.066559 -0.091762 1 Cs py 65 0.091762 0.066559 1 Cs px + 72 0.066408 -0.091555 1 Cs py 71 0.091555 0.066408 1 Cs px + Vector 18 Occ=1.000000D+00 E=-3.769175D+01 - MO Center= -6.7D-17, -2.6D-16, 3.9D-17, r^2= 5.6D-14 + MO Center= 1.1D-22, 1.0D-21, 2.3D-22, r^2= 1.7D-19 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 286 -0.108528 0.385212 1 Cs px 287 0.385211 0.108528 1 Cs py - 283 -0.053246 0.188993 1 Cs px 284 0.188992 0.053246 1 Cs py - 289 -0.053125 0.188561 1 Cs px 290 0.188561 0.053125 1 Cs py - 277 0.041231 -0.146347 1 Cs px 278 -0.146346 -0.041231 1 Cs py - 274 0.025743 -0.091372 1 Cs px 275 -0.091372 -0.025743 1 Cs py - + 286 0.396817 0.051985 1 Cs px 287 0.051985 -0.396817 1 Cs py + 283 0.194686 0.025505 1 Cs px 284 0.025505 -0.194686 1 Cs py + 289 0.194242 0.025447 1 Cs px 290 0.025447 -0.194242 1 Cs py + 277 -0.150756 -0.019750 1 Cs px 278 -0.019750 0.150756 1 Cs py + 274 -0.094125 -0.012331 1 Cs px 275 -0.012331 0.094125 1 Cs py + Vector 19 Occ=1.000000D+00 E=-2.812539D+01 - MO Center= -1.2D-10, 2.2D-10, -1.1D-11, r^2= 9.7D-03 + MO Center= 8.8D-14, -1.3D-14, 3.3D-15, r^2= 9.7D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 132 0.221253 -0.096770 1 Cs d 2 128 -0.096770 -0.221253 1 Cs d -2 - 137 0.201060 -0.087938 1 Cs d 2 133 -0.087938 -0.201060 1 Cs d -2 - 127 0.135147 -0.059110 1 Cs d 2 123 -0.059110 -0.135147 1 Cs d -2 - 349 0.110761 -0.048377 1 Cs d 1 347 0.048377 0.110454 1 Cs d -1 - 354 0.100653 -0.043962 1 Cs d 1 352 0.043962 0.100374 1 Cs d -1 - + 128 0.191486 0.148503 1 Cs d -2 132 -0.148503 0.191486 1 Cs d 2 + 133 0.174010 0.134950 1 Cs d -2 137 -0.134950 0.174010 1 Cs d 2 + 123 0.116965 0.090710 1 Cs d -2 127 -0.090710 0.116965 1 Cs d 2 + 347 -0.095727 -0.074239 1 Cs d -1 349 -0.074239 0.095727 1 Cs d 1 + 352 -0.086991 -0.067464 1 Cs d -1 354 -0.067464 0.086991 1 Cs d 1 + Vector 20 Occ=1.000000D+00 E=-2.812537D+01 - MO Center= 5.3D-12, 7.1D-11, -3.0D-11, r^2= 7.3D-03 + MO Center= 6.1D-14, 4.7D-15, 2.3D-14, r^2= 7.3D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 348 -0.009017 -0.241294 1 Cs d 0 353 -0.008194 -0.219273 1 Cs d 0 - 129 0.209031 -0.007828 1 Cs d -1 131 -0.007792 -0.208973 1 Cs d 1 - 134 0.189954 -0.007114 1 Cs d -1 136 -0.007081 -0.189902 1 Cs d 1 - 343 -0.005508 -0.147389 1 Cs d 0 124 0.127682 -0.004782 1 Cs d -1 - 126 -0.004760 -0.127647 1 Cs d 1 358 -0.002961 -0.079243 1 Cs d 0 - + 348 0.242288 0.000822 1 Cs d 0 353 0.220177 0.000747 1 Cs d 0 + 129 -0.000712 0.209863 1 Cs d -1 131 0.209863 0.000712 1 Cs d 1 + 134 -0.000647 0.190711 1 Cs d -1 136 0.190711 0.000647 1 Cs d 1 + 343 0.147996 0.000502 1 Cs d 0 124 -0.000435 0.128190 1 Cs d -1 + 126 0.128190 0.000435 1 Cs d 1 358 0.079569 0.000270 1 Cs d 0 + Vector 21 Occ=1.000000D+00 E=-2.812535D+01 - MO Center= -1.2D-12, 6.4D-14, 1.2D-11, r^2= 9.7D-03 + MO Center= -1.5D-14, -9.7D-15, -1.6D-14, r^2= 6.0D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 130 0.242339 0.000062 1 Cs d 0 135 0.220222 0.000056 1 Cs d 0 - 347 -0.000020 0.209912 1 Cs d -1 349 -0.209760 -0.000087 1 Cs d 1 - 352 -0.000019 0.190756 1 Cs d -1 354 -0.190617 -0.000079 1 Cs d 1 - 125 0.148027 0.000038 1 Cs d 0 342 -0.000012 0.128220 1 Cs d -1 - 344 -0.128127 -0.000053 1 Cs d 1 140 0.079590 0.000020 1 Cs d 0 - + 130 -0.191245 -0.148840 1 Cs d 0 135 -0.173792 -0.135257 1 Cs d 0 + 349 0.165595 0.128878 1 Cs d 1 347 0.128878 -0.165595 1 Cs d -1 + 354 0.150483 0.117116 1 Cs d 1 352 0.117116 -0.150483 1 Cs d -1 + 125 -0.116817 -0.090916 1 Cs d 0 344 0.101150 0.078722 1 Cs d 1 + 342 0.078722 -0.101150 1 Cs d -1 140 -0.062810 -0.048883 1 Cs d 0 + Vector 22 Occ=1.000000D+00 E=-2.812533D+01 - MO Center= 3.9D-11, -6.2D-11, 3.3D-12, r^2= 2.4D-03 + MO Center= -3.6D-14, -6.4D-16, -5.8D-14, r^2= 2.4D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 350 -0.128600 -0.205357 1 Cs d 2 346 0.205357 -0.128600 1 Cs d -2 - 351 0.186616 -0.116864 1 Cs d -2 355 -0.116864 -0.186616 1 Cs d 2 - 341 0.125438 -0.078553 1 Cs d -2 345 -0.078553 -0.125438 1 Cs d 2 - 131 0.064318 0.102872 1 Cs d 1 129 0.102520 -0.064305 1 Cs d -1 - 136 0.058448 0.093484 1 Cs d 1 134 0.093164 -0.058436 1 Cs d -1 - + 346 -0.000496 -0.242305 1 Cs d -2 350 -0.242305 0.000496 1 Cs d 2 + 351 -0.000450 -0.220193 1 Cs d -2 355 -0.220193 0.000450 1 Cs d 2 + 341 -0.000303 -0.148007 1 Cs d -2 345 -0.148007 0.000303 1 Cs d 2 + 131 0.121173 -0.000248 1 Cs d 1 129 -0.000248 -0.121173 1 Cs d -1 + 136 0.110115 -0.000225 1 Cs d 1 134 -0.000225 -0.110115 1 Cs d -1 + Vector 23 Occ=1.000000D+00 E=-2.758490D+01 - MO Center= -4.6D-12, -1.3D-12, -1.8D-13, r^2= 1.2D-02 + MO Center= -1.7D-13, 7.6D-15, 5.8D-15, r^2= 1.2D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 132 0.223806 -0.149899 1 Cs d 2 128 0.149900 0.223805 1 Cs d -2 - 137 0.208229 -0.139466 1 Cs d 2 133 0.139467 0.208228 1 Cs d -2 - 127 0.134136 -0.089840 1 Cs d 2 123 0.089841 0.134135 1 Cs d -2 - 142 0.077467 -0.051885 1 Cs d 2 138 0.051885 0.077466 1 Cs d -2 - 122 0.052737 -0.035321 1 Cs d 2 118 0.035322 0.052736 1 Cs d -2 - + 128 -0.251590 -0.096235 1 Cs d -2 132 -0.096235 0.251590 1 Cs d 2 + 133 -0.234079 -0.089537 1 Cs d -2 137 -0.089537 0.234079 1 Cs d 2 + 123 -0.150788 -0.057678 1 Cs d -2 127 -0.057678 0.150788 1 Cs d 2 + 138 -0.087083 -0.033310 1 Cs d -2 142 -0.033310 0.087083 1 Cs d 2 + 118 -0.059283 -0.022676 1 Cs d -2 122 -0.022676 0.059283 1 Cs d 2 + Vector 24 Occ=1.000000D+00 E=-2.758488D+01 - MO Center= -3.5D-13, 2.1D-13, 5.4D-12, r^2= 9.9D-03 + MO Center= -1.4D-13, 3.0D-15, 1.0D-13, r^2= 9.9D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 129 -0.160453 0.179725 1 Cs d -1 131 -0.179717 -0.160439 1 Cs d 1 - 134 -0.149285 0.167216 1 Cs d -1 136 -0.167208 -0.149273 1 Cs d 1 - 124 -0.096166 0.107716 1 Cs d -1 126 -0.107711 -0.096157 1 Cs d 1 - 346 0.080227 -0.089893 1 Cs d -2 350 -0.089859 -0.080247 1 Cs d 2 - 351 0.074643 -0.083637 1 Cs d -2 355 -0.083605 -0.074662 1 Cs d 2 - + 131 -0.240921 0.000463 1 Cs d 1 129 0.000463 0.240921 1 Cs d -1 + 136 -0.224152 0.000430 1 Cs d 1 134 0.000430 0.224152 1 Cs d -1 + 126 -0.144393 0.000277 1 Cs d 1 124 0.000277 0.144393 1 Cs d -1 + 346 -0.000231 -0.120481 1 Cs d -2 350 -0.120481 0.000231 1 Cs d 2 + 351 -0.000215 -0.112096 1 Cs d -2 355 -0.112096 0.000215 1 Cs d 2 + Vector 25 Occ=1.000000D+00 E=-2.758486D+01 - MO Center= -5.1D-13, -3.7D-13, 1.1D-11, r^2= 1.5D-02 + MO Center= -2.7D-14, -8.4D-15, 2.2D-13, r^2= 1.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 130 -0.295031 -0.001783 1 Cs d 0 135 -0.274497 -0.001659 1 Cs d 0 - 125 -0.176824 -0.001069 1 Cs d 0 347 -0.001240 0.171097 1 Cs d -1 - 349 -0.169634 -0.000819 1 Cs d 1 352 -0.001154 0.159189 1 Cs d -1 - 354 -0.157829 -0.000762 1 Cs d 1 342 -0.000743 0.102545 1 Cs d -1 - 140 -0.102120 -0.000617 1 Cs d 0 344 -0.101669 -0.000491 1 Cs d 1 - + 130 0.249402 0.157661 1 Cs d 0 135 0.232044 0.146688 1 Cs d 0 + 125 0.149476 0.094493 1 Cs d 0 347 0.091042 -0.144017 1 Cs d -1 + 349 0.144017 0.091042 1 Cs d 1 352 0.084705 -0.133994 1 Cs d -1 + 354 0.133994 0.084705 1 Cs d 1 140 0.086326 0.054572 1 Cs d 0 + 342 0.054565 -0.086315 1 Cs d -1 344 0.086315 0.054565 1 Cs d 1 + Vector 26 Occ=1.000000D+00 E=-2.758484D+01 - MO Center= -1.1D-12, -1.8D-12, 2.2D-12, r^2= 5.0D-03 + MO Center= 3.8D-14, 3.3D-15, 1.4D-13, r^2= 5.0D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 348 0.183911 0.230767 1 Cs d 0 353 0.171112 0.214706 1 Cs d 0 - 343 0.110225 0.138308 1 Cs d 0 131 -0.106169 -0.133214 1 Cs d 1 - 129 0.133207 -0.106157 1 Cs d -1 136 -0.098779 -0.123942 1 Cs d 1 - 134 0.123936 -0.098769 1 Cs d -1 358 0.063655 0.079872 1 Cs d 0 - 126 -0.063631 -0.079840 1 Cs d 1 124 0.079836 -0.063624 1 Cs d -1 - + 348 0.295095 0.001033 1 Cs d 0 353 0.274558 0.000961 1 Cs d 0 + 343 0.176862 0.000619 1 Cs d 0 129 0.000596 -0.170344 1 Cs d -1 + 131 -0.170344 -0.000596 1 Cs d 1 134 0.000555 -0.158488 1 Cs d -1 + 136 -0.158488 -0.000555 1 Cs d 1 358 0.102137 0.000357 1 Cs d 0 + 124 0.000357 -0.102094 1 Cs d -1 126 -0.102094 -0.000357 1 Cs d 1 + Vector 27 Occ=1.000000D+00 E=-2.758483D+01 - MO Center= -9.1D-13, 1.1D-13, -3.2D-13, r^2= 2.5D-03 + MO Center= 2.0D-14, -2.6D-15, 2.6D-15, r^2= 2.5D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 349 -0.232102 -0.066549 1 Cs d 1 347 0.066543 -0.231026 1 Cs d -1 - 354 -0.215949 -0.061918 1 Cs d 1 352 0.061912 -0.214948 1 Cs d -1 - 344 -0.139108 -0.039886 1 Cs d 1 342 0.039882 -0.138463 1 Cs d -1 - 128 0.033266 -0.115763 1 Cs d -2 132 0.115761 0.033269 1 Cs d 2 - 133 0.030951 -0.107707 1 Cs d -2 137 0.107704 0.030954 1 Cs d 2 - + 349 0.072843 -0.229662 1 Cs d 1 347 0.229662 0.072843 1 Cs d -1 + 354 0.067774 -0.213679 1 Cs d 1 352 0.213679 0.067774 1 Cs d -1 + 344 0.043658 -0.137646 1 Cs d 1 342 0.137646 0.043658 1 Cs d -1 + 132 -0.036415 0.114811 1 Cs d 2 128 0.114811 0.036415 1 Cs d -2 + 137 -0.033881 0.106821 1 Cs d 2 133 0.106821 0.033881 1 Cs d -2 + Vector 28 Occ=1.000000D+00 E=-2.758481D+01 - MO Center= 9.9D-15, -3.8D-15, 2.7D-15, r^2= 7.7D-07 + MO Center= -6.8D-22, 1.8D-21, 2.1D-22, r^2= 2.6D-18 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 350 0.235694 -0.130402 1 Cs d 2 346 -0.130411 -0.235684 1 Cs d -2 - 355 0.219291 -0.121326 1 Cs d 2 351 -0.121335 -0.219282 1 Cs d -2 - 345 0.141260 -0.078155 1 Cs d 2 341 -0.078160 -0.141254 1 Cs d -2 - 360 0.081578 -0.045134 1 Cs d 2 356 -0.045137 -0.081574 1 Cs d -2 - 340 0.055538 -0.030727 1 Cs d 2 336 -0.030730 -0.055536 1 Cs d -2 - + 350 0.269364 -0.001309 1 Cs d 2 346 -0.001309 -0.269364 1 Cs d -2 + 355 0.250618 -0.001218 1 Cs d 2 351 -0.001218 -0.250618 1 Cs d -2 + 345 0.161440 -0.000785 1 Cs d 2 341 -0.000785 -0.161440 1 Cs d -2 + 360 0.093232 -0.000453 1 Cs d 2 356 -0.000453 -0.093232 1 Cs d -2 + 340 0.063472 -0.000309 1 Cs d 2 336 -0.000309 -0.063472 1 Cs d -2 + Vector 29 Occ=1.000000D+00 E=-9.323538D+00 - MO Center= 4.6D-10, 3.0D-10, -2.9D-10, r^2= 1.5D-01 + MO Center= -1.5D-12, 2.8D-12, -2.1D-13, r^2= 4.2D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 23 0.961838 0.000000 1 Cs s 21 -0.877655 0.000000 1 Cs s - 24 0.579706 -0.000000 1 Cs s 22 -0.490044 -0.000000 1 Cs s - 19 0.335482 0.000000 1 Cs s 18 0.152280 -0.000000 1 Cs s - 16 -0.049508 -0.000000 1 Cs s 15 -0.031888 0.000000 1 Cs s - - Vector 30 Occ=1.000000D+00 E=-9.322315D+00 - MO Center= -3.0D-15, -1.7D-15, -4.1D-15, r^2= 5.3D-15 + 23 0.159277 0.948558 1 Cs s 21 -0.145337 -0.865538 1 Cs s + 24 0.095997 0.571703 1 Cs s 22 -0.081150 -0.483278 1 Cs s + 19 0.055555 0.330850 1 Cs s 18 0.025217 0.150177 1 Cs s + 16 -0.008198 -0.048824 1 Cs s 15 -0.005281 -0.031448 1 Cs s + + Vector 30 Occ=1.000000D+00 E=-9.322314D+00 + MO Center= -4.8D-19, -1.3D-18, 1.6D-19, r^2= 1.6D-15 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 241 -0.866188 -0.417493 1 Cs s 239 0.790321 0.380926 1 Cs s - 242 -0.522452 -0.251816 1 Cs s 240 0.441618 0.212855 1 Cs s - 237 -0.302176 -0.145646 1 Cs s 236 -0.137149 -0.066104 1 Cs s - 234 0.044592 0.021493 1 Cs s 233 0.028721 0.013843 1 Cs s - + 241 0.330119 0.903108 1 Cs s 239 -0.301205 -0.824007 1 Cs s + 242 0.199116 0.544721 1 Cs s 240 -0.168308 -0.460441 1 Cs s + 237 0.115165 0.315056 1 Cs s 236 0.052270 0.142995 1 Cs s + 234 -0.016995 -0.046493 1 Cs s 233 -0.010946 -0.029946 1 Cs s + Vector 31 Occ=1.000000D+00 E=-7.262717D+00 - MO Center= -3.5D-10, -2.1D-10, -9.6D-11, r^2= 5.5D-02 + MO Center= -5.1D-12, -3.3D-12, -3.5D-13, r^2= 5.5D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 75 0.190529 -0.309741 1 Cs py 74 0.309741 0.190529 1 Cs px - 294 -0.309622 -0.190456 1 Cs pz 78 0.142701 -0.231988 1 Cs py - 77 0.231988 0.142701 1 Cs px 297 -0.231847 -0.142614 1 Cs pz - 69 -0.124833 0.202940 1 Cs py 68 -0.202940 -0.124833 1 Cs px - 288 0.202793 0.124743 1 Cs pz 65 -0.103375 -0.063589 1 Cs px - + 75 -0.207601 0.298568 1 Cs py 74 -0.298568 -0.207601 1 Cs px + 294 0.298453 0.207521 1 Cs pz 77 -0.223619 -0.155488 1 Cs px + 78 -0.155488 0.223619 1 Cs py 297 0.223483 0.155393 1 Cs pz + 68 0.195619 0.136019 1 Cs px 69 0.136019 -0.195619 1 Cs py + 288 -0.195478 -0.135920 1 Cs pz 66 0.069286 -0.099646 1 Cs py + Vector 32 Occ=1.000000D+00 E=-7.262598D+00 - MO Center= -4.9D-11, 6.7D-12, -7.8D-10, r^2= 5.5D-02 + MO Center= 2.4D-14, 2.4D-13, 1.7D-13, r^2= 2.5D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 76 0.363280 0.017899 1 Cs pz 293 -0.017892 0.363140 1 Cs py - 292 0.363140 0.017892 1 Cs px 79 0.272096 0.013406 1 Cs pz - 295 0.271930 0.013398 1 Cs px 296 -0.013398 0.271930 1 Cs py - 70 -0.238022 -0.011727 1 Cs pz 286 -0.237850 -0.011719 1 Cs px - 287 0.011719 -0.237850 1 Cs py 67 -0.121242 -0.005974 1 Cs pz - - Vector 33 Occ=1.000000D+00 E=-6.735424D+00 - MO Center= -6.9D-10, -3.9D-10, -2.2D-10, r^2= 8.9D-02 + 76 0.077351 -0.355401 1 Cs pz 292 0.077321 -0.355264 1 Cs px + 293 0.355264 0.077321 1 Cs py 79 0.057936 -0.266195 1 Cs pz + 295 0.057900 -0.266032 1 Cs px 296 0.266032 0.057900 1 Cs py + 70 -0.050680 0.232859 1 Cs pz 286 -0.050644 0.232691 1 Cs px + 287 -0.232691 -0.050644 1 Cs py 67 -0.025815 0.118612 1 Cs pz + + Vector 33 Occ=1.000000D+00 E=-6.735423D+00 + MO Center= 2.8D-12, 1.3D-11, -8.3D-13, r^2= 8.9D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 74 0.369029 -0.203754 1 Cs px 75 0.203754 0.369028 1 Cs py - 77 0.322697 -0.178172 1 Cs px 78 0.178173 0.322696 1 Cs py - 68 -0.259965 0.143536 1 Cs px 69 -0.143536 -0.259964 1 Cs py - 65 -0.110965 0.061268 1 Cs px 66 -0.061268 -0.110965 1 Cs py - 59 0.062430 -0.034470 1 Cs px 60 0.034470 0.062430 1 Cs py - + 74 -0.034435 0.420133 1 Cs px 75 -0.420133 -0.034435 1 Cs py + 77 -0.030112 0.367385 1 Cs px 78 -0.367385 -0.030112 1 Cs py + 68 0.024258 -0.295966 1 Cs px 69 0.295966 0.024258 1 Cs py + 65 0.010355 -0.126332 1 Cs px 66 0.126332 0.010355 1 Cs py + 59 -0.005826 0.071075 1 Cs px 60 -0.071075 -0.005826 1 Cs py + Vector 34 Occ=1.000000D+00 E=-6.735320D+00 - MO Center= 8.3D-11, 5.4D-11, -4.6D-10, r^2= 1.2D-01 + MO Center= -8.0D-13, 1.0D-12, 2.3D-13, r^2= 3.0D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 76 0.486579 -0.008254 1 Cs pz 79 0.425502 -0.007218 1 Cs pz - 70 -0.342779 0.005814 1 Cs pz 293 -0.004131 -0.243521 1 Cs py - 292 -0.243521 0.004131 1 Cs px 296 -0.003611 -0.212886 1 Cs py - 295 -0.212886 0.003611 1 Cs px 287 0.002909 0.171485 1 Cs py - 286 0.171484 -0.002909 1 Cs px 67 -0.146307 0.002482 1 Cs pz - + 76 0.243161 -0.421544 1 Cs pz 79 0.212639 -0.368631 1 Cs pz + 70 -0.171299 0.296964 1 Cs pz 292 -0.121696 0.210973 1 Cs px + 293 -0.210973 -0.121696 1 Cs py 295 -0.106387 0.184432 1 Cs px + 296 -0.184432 -0.106387 1 Cs py 286 0.085697 -0.148565 1 Cs px + 287 0.148565 0.085697 1 Cs py 67 -0.073115 0.126752 1 Cs pz + Vector 35 Occ=1.000000D+00 E=-6.735216D+00 - MO Center= 3.8D-10, 2.2D-10, 4.0D-11, r^2= 3.0D-02 + MO Center= -3.5D-12, -2.2D-12, -5.3D-13, r^2= 3.0D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 294 -0.418142 -0.249663 1 Cs pz 297 -0.365551 -0.218262 1 Cs pz - 288 0.294455 0.175812 1 Cs pz 75 -0.124713 0.208873 1 Cs py - 74 -0.208872 -0.124713 1 Cs px 78 -0.109062 0.182660 1 Cs py - 77 -0.182660 -0.109062 1 Cs px 69 0.087857 -0.147146 1 Cs py - 68 0.147145 0.087858 1 Cs px 285 0.125723 0.075066 1 Cs pz - + 294 0.397767 0.280991 1 Cs pz 297 0.347739 0.245650 1 Cs pz + 288 -0.280107 -0.197873 1 Cs pz 75 0.140362 -0.198694 1 Cs py + 74 0.198694 0.140362 1 Cs px 78 0.122747 -0.173759 1 Cs py + 77 0.173759 0.122747 1 Cs px 69 -0.098882 0.139976 1 Cs py + 68 -0.139976 -0.098882 1 Cs px 285 -0.119597 -0.084486 1 Cs pz + Vector 36 Occ=1.000000D+00 E=-6.735113D+00 - MO Center= 2.7D-16, 7.4D-17, 2.5D-16, r^2= 9.0D-14 + MO Center= 1.2D-21, -5.3D-20, -5.8D-20, r^2= 1.4D-16 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 292 0.390004 -0.160314 1 Cs px 293 -0.160314 -0.390004 1 Cs py - 295 0.340963 -0.140155 1 Cs px 296 -0.140155 -0.340963 1 Cs py - 286 -0.274644 0.112894 1 Cs px 287 0.112894 0.274644 1 Cs py - 283 -0.117259 0.048200 1 Cs px 284 0.048200 0.117259 1 Cs py - 277 0.065961 -0.027114 1 Cs px 278 -0.027114 -0.065961 1 Cs py - + 293 -0.370616 -0.201115 1 Cs py 292 0.201115 -0.370616 1 Cs px + 296 -0.324013 -0.175826 1 Cs py 295 0.175826 -0.324013 1 Cs px + 287 0.260991 0.141627 1 Cs py 286 -0.141627 0.260991 1 Cs px + 284 0.111430 0.060468 1 Cs py 283 -0.060468 0.111430 1 Cs px + 278 -0.062682 -0.034014 1 Cs py 277 0.034014 -0.062682 1 Cs px + Vector 37 Occ=1.000000D+00 E=-3.303961D+00 - MO Center= -4.4D-12, -1.6D-11, -4.1D-11, r^2= 9.0D-02 + MO Center= 1.5D-12, 1.1D-12, -2.3D-13, r^2= 9.0D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 143 0.178280 -0.258413 1 Cs d -2 147 0.258413 0.178280 1 Cs d 2 - 148 0.135242 -0.196030 1 Cs d -2 152 0.196030 0.135242 1 Cs d 2 - 362 -0.088819 0.128742 1 Cs d -1 364 0.128742 0.088819 1 Cs d 1 - 138 0.077953 -0.112991 1 Cs d -2 142 0.112991 0.077953 1 Cs d 2 - 367 -0.067319 0.097578 1 Cs d -1 369 0.097578 0.067319 1 Cs d 1 - + 143 0.297678 -0.099744 1 Cs d -2 147 0.099744 0.297678 1 Cs d 2 + 148 0.225816 -0.075665 1 Cs d -2 152 0.075665 0.225816 1 Cs d 2 + 362 -0.148304 0.049693 1 Cs d -1 364 0.049693 0.148304 1 Cs d 1 + 138 0.130160 -0.043613 1 Cs d -2 142 0.043613 0.130160 1 Cs d 2 + 367 -0.112404 0.037664 1 Cs d -1 369 0.037664 0.112404 1 Cs d 1 + Vector 38 Occ=1.000000D+00 E=-3.303890D+00 - MO Center= 6.3D-12, 7.6D-12, 2.3D-11, r^2= 6.8D-02 + MO Center= 7.7D-14, -1.1D-13, 3.6D-13, r^2= 6.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 363 0.311041 0.035481 1 Cs d 0 146 0.270344 0.030839 1 Cs d 1 - 144 -0.030839 0.270344 1 Cs d -1 368 0.235755 0.026893 1 Cs d 0 - 151 0.205086 0.023395 1 Cs d 1 149 -0.023395 0.205086 1 Cs d -1 - 358 0.135963 0.015510 1 Cs d 0 141 0.118203 0.013484 1 Cs d 1 - 139 -0.013484 0.118203 1 Cs d -1 348 -0.105161 -0.011996 1 Cs d 0 - + 363 0.273606 -0.152136 1 Cs d 0 146 0.237807 -0.132230 1 Cs d 1 + 144 0.132230 0.237807 1 Cs d -1 368 0.207381 -0.115312 1 Cs d 0 + 151 0.180403 -0.100311 1 Cs d 1 149 0.100311 0.180403 1 Cs d -1 + 358 0.119599 -0.066502 1 Cs d 0 141 0.103977 -0.057815 1 Cs d 1 + 139 0.057815 0.103977 1 Cs d -1 348 -0.092505 0.051436 1 Cs d 0 + Vector 39 Occ=1.000000D+00 E=-3.303818D+00 - MO Center= 2.7D-11, 1.4D-11, 7.6D-11, r^2= 9.0D-02 + MO Center= -1.8D-12, -9.2D-13, 3.9D-13, r^2= 8.9D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 145 0.314437 0.000157 1 Cs d 0 364 -0.271328 -0.000136 1 Cs d 1 - 362 -0.000136 0.271328 1 Cs d -1 150 0.238542 0.000119 1 Cs d 0 - 369 -0.205660 -0.000103 1 Cs d 1 367 -0.000103 0.205660 1 Cs d -1 - 140 0.137477 0.000069 1 Cs d 0 359 -0.118599 -0.000059 1 Cs d 1 - 357 -0.000059 0.118599 1 Cs d -1 130 -0.106334 -0.000053 1 Cs d 0 - + 145 -0.312691 -0.033095 1 Cs d 0 364 0.269821 0.028557 1 Cs d 1 + 362 0.028557 -0.269821 1 Cs d -1 150 -0.237217 -0.025107 1 Cs d 0 + 369 0.204518 0.021646 1 Cs d 1 367 0.021646 -0.204518 1 Cs d -1 + 140 -0.136714 -0.014470 1 Cs d 0 359 0.117940 0.012483 1 Cs d 1 + 357 0.012483 -0.117940 1 Cs d -1 130 0.105744 0.011192 1 Cs d 0 + Vector 40 Occ=1.000000D+00 E=-3.303746D+00 - MO Center= 1.4D-11, 4.1D-12, 6.0D-12, r^2= 2.3D-02 + MO Center= -9.9D-13, -9.1D-14, -3.8D-14, r^2= 2.3D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 365 0.313526 -0.003786 1 Cs d 2 361 0.003786 0.313526 1 Cs d -2 - 370 0.237651 -0.002870 1 Cs d 2 366 0.002870 0.237651 1 Cs d -2 - 144 0.001900 0.157331 1 Cs d -1 146 -0.157331 0.001900 1 Cs d 1 - 360 0.137039 -0.001655 1 Cs d 2 356 0.001655 0.137039 1 Cs d -2 - 149 0.001442 0.119360 1 Cs d -1 151 -0.119360 0.001441 1 Cs d 1 - + 361 -0.098757 0.297590 1 Cs d -2 365 0.297590 0.098757 1 Cs d 2 + 366 -0.074858 0.225572 1 Cs d -2 370 0.225572 0.074858 1 Cs d 2 + 144 -0.049558 0.149334 1 Cs d -1 146 -0.149334 -0.049558 1 Cs d 1 + 356 -0.043166 0.130073 1 Cs d -2 360 0.130073 0.043166 1 Cs d 2 + 149 -0.037597 0.113293 1 Cs d -1 151 -0.113293 -0.037597 1 Cs d 1 + Vector 41 Occ=1.000000D+00 E=-3.214197D+00 - MO Center= -5.3D-12, -3.5D-11, -5.5D-11, r^2= 1.2D-01 + MO Center= -7.1D-12, -1.3D-13, -3.5D-13, r^2= 1.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 147 -0.319412 0.138996 1 Cs d 2 143 -0.139113 -0.319280 1 Cs d -2 - 152 -0.250632 0.109066 1 Cs d 2 148 -0.109158 -0.250528 1 Cs d -2 - 142 -0.132922 0.057843 1 Cs d 2 138 -0.057891 -0.132867 1 Cs d -2 - 132 0.108337 -0.047144 1 Cs d 2 128 0.047184 0.108292 1 Cs d -2 - 137 0.071405 -0.031073 1 Cs d 2 133 0.031099 0.071375 1 Cs d -2 - + 143 0.341586 -0.068096 1 Cs d -2 147 -0.068096 -0.341586 1 Cs d 2 + 148 0.268031 -0.053432 1 Cs d -2 152 -0.053432 -0.268031 1 Cs d 2 + 138 0.142150 -0.028338 1 Cs d -2 142 -0.028338 -0.142150 1 Cs d 2 + 128 -0.115858 0.023096 1 Cs d -2 132 0.023096 0.115858 1 Cs d 2 + 133 -0.076362 0.015223 1 Cs d -2 137 0.015223 0.076362 1 Cs d 2 + Vector 42 Occ=1.000000D+00 E=-3.214127D+00 - MO Center= 1.4D-10, 6.0D-11, 1.2D-10, r^2= 9.2D-02 + MO Center= -4.8D-12, 1.0D-13, -2.9D-13, r^2= 9.2D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 144 -0.116811 -0.288545 1 Cs d -1 146 0.288492 -0.116827 1 Cs d 1 - 149 -0.091660 -0.226418 1 Cs d -1 151 0.226376 -0.091673 1 Cs d 1 - 365 0.144884 -0.058664 1 Cs d 2 361 0.058657 0.144876 1 Cs d -2 - 139 -0.048609 -0.120072 1 Cs d -1 141 0.120050 -0.048615 1 Cs d 1 - 370 0.113587 -0.045992 1 Cs d 2 366 0.045987 0.113581 1 Cs d -2 - + 146 0.306951 0.051776 1 Cs d 1 144 0.051776 -0.306951 1 Cs d -1 + 151 0.240861 0.040628 1 Cs d 1 149 0.040628 -0.240861 1 Cs d -1 + 361 -0.025999 0.154136 1 Cs d -2 365 0.154136 0.025999 1 Cs d 2 + 141 0.127731 0.021545 1 Cs d 1 139 0.021545 -0.127731 1 Cs d -1 + 366 -0.020383 0.120840 1 Cs d -2 370 0.120840 0.020383 1 Cs d 2 + Vector 43 Occ=1.000000D+00 E=-3.214057D+00 - MO Center= 3.6D-11, 2.0D-11, 9.0D-11, r^2= 1.4D-01 + MO Center= -8.8D-13, 1.1D-12, -2.5D-13, r^2= 1.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 145 -0.380922 0.001512 1 Cs d 0 150 -0.298912 0.001187 1 Cs d 0 - 362 0.000844 0.220907 1 Cs d -1 364 -0.220833 0.000910 1 Cs d 1 - 367 0.000662 0.173193 1 Cs d -1 369 -0.173135 0.000713 1 Cs d 1 - 140 -0.158506 0.000629 1 Cs d 0 130 0.129200 -0.000513 1 Cs d 0 - 357 0.000351 0.091898 1 Cs d -1 359 -0.091867 0.000378 1 Cs d 1 - - Vector 44 Occ=1.000000D+00 E=-3.213988D+00 - MO Center= 1.2D-11, -1.1D-11, 5.9D-12, r^2= 4.6D-02 + 145 -0.356281 -0.134844 1 Cs d 0 150 -0.279576 -0.105813 1 Cs d 0 + 362 -0.078187 0.206582 1 Cs d -1 364 -0.206582 -0.078187 1 Cs d 1 + 367 -0.061299 0.161962 1 Cs d -1 369 -0.161962 -0.061299 1 Cs d 1 + 140 -0.148253 -0.056110 1 Cs d 0 130 0.120843 0.045736 1 Cs d 0 + 357 -0.032526 0.085939 1 Cs d -1 359 -0.085939 -0.032526 1 Cs d 1 + + Vector 44 Occ=1.000000D+00 E=-3.213987D+00 + MO Center= 2.6D-13, -2.3D-13, -3.5D-13, r^2= 4.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 363 -0.366727 -0.107855 1 Cs d 0 368 -0.287524 -0.084562 1 Cs d 0 - 146 0.210862 0.061989 1 Cs d 1 144 -0.062019 0.210788 1 Cs d -1 - 151 0.165469 0.048645 1 Cs d 1 149 -0.048668 0.165411 1 Cs d -1 - 358 -0.152554 -0.044866 1 Cs d 0 348 0.124356 0.036573 1 Cs d 0 - 141 0.087739 0.025793 1 Cs d 1 139 -0.025806 0.087708 1 Cs d -1 - + 363 0.323006 -0.204457 1 Cs d 0 368 0.253246 -0.160300 1 Cs d 0 + 144 -0.117539 -0.185691 1 Cs d -1 146 -0.185691 0.117539 1 Cs d 1 + 149 -0.092236 -0.145716 1 Cs d -1 151 -0.145716 0.092236 1 Cs d 1 + 358 0.134366 -0.085052 1 Cs d 0 348 -0.109530 0.069331 1 Cs d 0 + 139 -0.048907 -0.077265 1 Cs d -1 141 -0.077265 0.048907 1 Cs d 1 + Vector 45 Occ=1.000000D+00 E=-3.213918D+00 - MO Center= 3.8D-11, 3.6D-11, -3.7D-11, r^2= 2.3D-02 + MO Center= 1.1D-12, 1.1D-12, -7.3D-14, r^2= 2.3D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 364 -0.233931 -0.206249 1 Cs d 1 362 0.206249 -0.233861 1 Cs d -1 - 369 -0.183413 -0.161709 1 Cs d 1 367 0.161709 -0.183358 1 Cs d -1 - 143 0.102605 -0.116630 1 Cs d -2 147 0.116267 0.102763 1 Cs d 2 - 359 -0.097308 -0.085793 1 Cs d 1 357 0.085793 -0.097279 1 Cs d -1 - 148 0.080519 -0.091525 1 Cs d -2 152 0.091240 0.080643 1 Cs d 2 - + 364 0.185503 0.250715 1 Cs d 1 362 -0.250715 0.185503 1 Cs d -1 + 369 0.145443 0.196573 1 Cs d 1 367 -0.196573 0.145443 1 Cs d -1 + 147 -0.092355 -0.124822 1 Cs d 2 143 -0.124822 0.092355 1 Cs d -2 + 359 0.077164 0.104290 1 Cs d 1 357 -0.104290 0.077164 1 Cs d -1 + 152 -0.072476 -0.097954 1 Cs d 2 148 -0.097954 0.072476 1 Cs d -2 + Vector 46 Occ=1.000000D+00 E=-3.213849D+00 - MO Center= 5.4D-14, -6.2D-14, -4.8D-14, r^2= 3.2D-06 + MO Center= 6.0D-22, -4.1D-20, -3.1D-22, r^2= 2.0D-15 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 361 0.229252 0.262341 1 Cs d -2 365 -0.262337 0.229250 1 Cs d 2 - 366 0.179749 0.205693 1 Cs d -2 370 -0.205690 0.179748 1 Cs d 2 - 356 0.095358 0.109121 1 Cs d -2 360 -0.109120 0.095357 1 Cs d 2 - 346 -0.077739 -0.088959 1 Cs d -2 350 0.088958 -0.077738 1 Cs d 2 - 351 -0.051229 -0.058623 1 Cs d -2 355 0.058622 -0.051229 1 Cs d 2 - + 365 -0.288455 0.195419 1 Cs d 2 361 0.195419 0.288455 1 Cs d -2 + 370 -0.226168 0.153222 1 Cs d 2 366 0.153222 0.226168 1 Cs d -2 + 360 -0.119984 0.081285 1 Cs d 2 356 0.081285 0.119984 1 Cs d -2 + 350 0.097814 -0.066266 1 Cs d 2 346 -0.066266 -0.097814 1 Cs d -2 + 355 0.064458 -0.043669 1 Cs d 2 351 -0.043669 -0.064458 1 Cs d -2 + Vector 47 Occ=1.000000D+00 E=-1.309995D+00 - MO Center= 3.0D-09, 1.4D-09, -4.9D-09, r^2= 9.9D-01 + MO Center= -1.5D-11, -1.3D-11, -1.1D-11, r^2= 3.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 26 0.772503 0.000000 1 Cs s 24 -0.673068 0.000000 1 Cs s - 25 0.664512 -0.000000 1 Cs s 23 -0.604072 0.000000 1 Cs s - 21 0.394793 0.000000 1 Cs s 22 0.221577 -0.000000 1 Cs s - 19 -0.130549 0.000000 1 Cs s 18 -0.058890 -0.000000 1 Cs s - 28 0.028372 0.000000 1 Cs s - + 26 0.422831 0.646510 1 Cs s 24 -0.368405 -0.563292 1 Cs s + 25 0.363722 0.556132 1 Cs s 23 -0.330640 -0.505549 1 Cs s + 21 0.216091 0.330403 1 Cs s 22 0.121281 0.185439 1 Cs s + 19 -0.071456 -0.109256 1 Cs s 18 -0.032234 -0.049285 1 Cs s + 28 0.015529 0.023744 1 Cs s + Vector 48 Occ=1.000000D+00 E=-1.306549D+00 - MO Center= 3.0D-16, -4.4D-15, -2.3D-14, r^2= 1.1D-11 + MO Center= 4.6D-18, 4.0D-18, -1.3D-17, r^2= 1.1D-11 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 244 0.158543 -0.762289 1 Cs s 242 -0.136488 0.656248 1 Cs s - 243 0.133401 -0.641406 1 Cs s 241 -0.122420 0.588605 1 Cs s - 239 0.080135 -0.385297 1 Cs s 240 0.044936 -0.216055 1 Cs s - 237 -0.026495 0.127393 1 Cs s 236 -0.011955 0.057483 1 Cs s - 246 0.005611 -0.026978 1 Cs s - - Vector 49 Occ=1.000000D+00 E=-7.271734D-01 - MO Center= -2.1D-09, -4.0D-09, -3.8D-09, r^2= 4.5D-01 + 244 0.582385 0.516766 1 Cs s 242 -0.501370 -0.444879 1 Cs s + 243 0.490032 0.434818 1 Cs s 241 -0.449692 -0.399023 1 Cs s + 239 0.294365 0.261198 1 Cs s 240 0.165065 0.146467 1 Cs s + 237 -0.097327 -0.086361 1 Cs s 236 -0.043917 -0.038969 1 Cs s + 246 0.020611 0.018289 1 Cs s + + Vector 49 Occ=1.000000D+00 E=-7.271733D-01 + MO Center= 7.8D-12, 4.9D-12, 2.1D-12, r^2= 4.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 84 0.369135 -0.073251 1 Cs py 83 0.073251 0.369135 1 Cs px - 303 -0.072779 -0.366761 1 Cs pz 81 0.234874 -0.046608 1 Cs py - 80 0.046608 0.234874 1 Cs px 300 -0.045827 -0.230938 1 Cs pz - 75 -0.175881 0.034901 1 Cs py 74 -0.034901 -0.175881 1 Cs px - 294 0.034395 0.173327 1 Cs pz 78 -0.151022 0.029969 1 Cs py - - Vector 50 Occ=1.000000D+00 E=-7.267464D-01 - MO Center= 1.6D-10, 9.6D-10, -8.2D-09, r^2= 4.5D-01 + 84 -0.228512 0.299013 1 Cs py 83 -0.299013 -0.228512 1 Cs px + 303 0.297090 0.227042 1 Cs pz 81 -0.145398 0.190256 1 Cs py + 80 -0.190256 -0.145398 1 Cs px 300 0.187069 0.142961 1 Cs pz + 75 0.108878 -0.142470 1 Cs py 74 0.142470 0.108878 1 Cs px + 294 -0.140401 -0.107297 1 Cs pz 78 0.093490 -0.122334 1 Cs py + + Vector 50 Occ=1.000000D+00 E=-7.267463D-01 + MO Center= 1.4D-12, -6.2D-12, -2.0D-11, r^2= 1.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 85 -0.376860 -0.039224 1 Cs pz 301 -0.374383 -0.038966 1 Cs px - 302 0.038966 -0.374383 1 Cs py 82 -0.239545 -0.024932 1 Cs pz - 298 -0.235499 -0.024511 1 Cs px 299 0.024511 -0.235499 1 Cs py - 76 0.179450 0.018677 1 Cs pz 292 0.176820 0.018404 1 Cs px - 293 -0.018404 0.176820 1 Cs py 79 0.154269 0.016056 1 Cs pz - + 85 -0.207738 -0.316871 1 Cs pz 301 -0.206372 -0.314788 1 Cs px + 302 0.314788 -0.206372 1 Cs py 82 -0.132045 -0.201414 1 Cs pz + 298 -0.129815 -0.198011 1 Cs px 299 0.198011 -0.129815 1 Cs py + 76 0.098919 0.150885 1 Cs pz 292 0.097469 0.148673 1 Cs px + 293 -0.148673 0.097469 1 Cs py 79 0.085038 0.129712 1 Cs pz + Vector 51 Occ=1.000000D+00 E=-6.600855D-01 - MO Center= 5.4D-10, -1.8D-09, -6.4D-09, r^2= 7.2D-01 + MO Center= 1.3D-11, -3.4D-12, -1.0D-11, r^2= 7.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 83 0.026267 0.469890 1 Cs px 84 -0.469890 0.026267 1 Cs py - 80 0.013626 0.243746 1 Cs px 81 -0.243746 0.013626 1 Cs py - 77 -0.011817 -0.211389 1 Cs px 78 0.211389 -0.011817 1 Cs py - 74 -0.011044 -0.197568 1 Cs px 75 0.197568 -0.011044 1 Cs py - 86 0.007740 0.138461 1 Cs px 87 -0.138461 0.007740 1 Cs py - + 84 -0.430600 0.189923 1 Cs py 83 0.189923 0.430600 1 Cs px + 81 -0.223365 0.098518 1 Cs py 80 0.098518 0.223365 1 Cs px + 78 0.193714 -0.085440 1 Cs py 77 -0.085440 -0.193714 1 Cs px + 75 0.181048 -0.079854 1 Cs py 74 -0.079854 -0.181048 1 Cs px + 87 -0.126884 0.055964 1 Cs py 86 0.055964 0.126884 1 Cs px + Vector 52 Occ=1.000000D+00 E=-6.595856D-01 - MO Center= -2.7D-11, -1.5D-09, -1.8D-08, r^2= 9.5D-01 + MO Center= 2.8D-12, -9.3D-12, 7.4D-12, r^2= 1.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 85 -0.539532 0.021714 1 Cs pz 301 0.279660 -0.011255 1 Cs px - 302 0.011255 0.279660 1 Cs py 82 -0.279323 0.011242 1 Cs pz - 79 0.242900 -0.009776 1 Cs pz 76 0.226581 -0.009119 1 Cs pz - 88 -0.159267 0.006410 1 Cs pz 298 0.143388 -0.005771 1 Cs px - 299 0.005771 0.143388 1 Cs py 70 -0.125261 0.005041 1 Cs pz - - Vector 53 Occ=1.000000D+00 E=-6.590928D-01 - MO Center= -1.3D-10, 5.0D-10, -2.1D-09, r^2= 2.4D-01 + 85 0.230168 0.488456 1 Cs pz 301 -0.119305 -0.253186 1 Cs px + 302 0.253186 -0.119305 1 Cs py 82 0.119161 0.252880 1 Cs pz + 79 -0.103623 -0.219906 1 Cs pz 76 -0.096661 -0.205131 1 Cs pz + 88 0.067944 0.144189 1 Cs pz 298 -0.061170 -0.129814 1 Cs px + 299 0.129814 -0.061170 1 Cs py 70 0.053437 0.113403 1 Cs pz + + Vector 53 Occ=1.000000D+00 E=-6.590927D-01 + MO Center= 8.1D-12, -1.4D-11, -7.3D-12, r^2= 2.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 303 -0.104237 -0.546390 1 Cs pz 300 -0.053341 -0.279606 1 Cs pz - 84 -0.263564 0.050281 1 Cs py 83 -0.050281 -0.263563 1 Cs px - 297 0.046302 0.242706 1 Cs pz 294 0.043391 0.227448 1 Cs pz - 306 -0.029010 -0.152067 1 Cs pz 81 -0.136186 0.025981 1 Cs py - 80 -0.025980 -0.136186 1 Cs px 288 -0.023937 -0.125474 1 Cs pz - - Vector 54 Occ=1.000000D+00 E=-6.586068D-01 - MO Center= 3.4D-15, 5.9D-15, 2.6D-15, r^2= 8.0D-12 + 303 0.464909 -0.305396 1 Cs pz 300 0.237910 -0.156281 1 Cs pz + 83 0.224259 -0.147314 1 Cs px 84 -0.147314 -0.224259 1 Cs py + 297 -0.206512 0.135656 1 Cs pz 294 -0.193530 0.127129 1 Cs pz + 306 0.129390 -0.084995 1 Cs pz 80 0.115877 -0.076119 1 Cs px + 81 -0.076119 -0.115877 1 Cs py 288 0.106762 -0.070131 1 Cs pz + + Vector 54 Occ=1.000000D+00 E=-6.586067D-01 + MO Center= 3.3D-19, 5.8D-18, -3.0D-17, r^2= 4.8D-12 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 302 0.470460 0.088836 1 Cs py 301 -0.088836 0.470460 1 Cs px - 299 0.240290 0.045373 1 Cs py 298 -0.045373 0.240290 1 Cs px - 296 -0.209127 -0.039489 1 Cs py 295 0.039489 -0.209127 1 Cs px - 293 -0.195615 -0.036937 1 Cs py 292 0.036937 -0.195615 1 Cs px - 305 0.131161 0.024767 1 Cs py 304 -0.024767 0.131161 1 Cs px - + 302 -0.009315 0.478683 1 Cs py 301 -0.478683 -0.009315 1 Cs px + 299 -0.004758 0.244490 1 Cs py 298 -0.244490 -0.004758 1 Cs px + 296 0.004141 -0.212782 1 Cs py 295 0.212782 0.004141 1 Cs px + 293 0.003873 -0.199034 1 Cs py 292 0.199034 0.003873 1 Cs px + 305 -0.002597 0.133453 1 Cs py 304 -0.133453 -0.002597 1 Cs px + Vector 55 Occ=1.000000D+00 E=-1.285027D-01 - MO Center= 1.1D-07, 1.9D-07, 1.3D-06, r^2= 1.2D+01 + MO Center= -6.0D-10, 4.8D-10, 4.1D-10, r^2= 2.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 28 0.685730 -0.000000 1 Cs s 29 0.586487 0.000000 1 Cs s - 26 -0.354582 -0.000000 1 Cs s 25 -0.200930 0.000000 1 Cs s - 27 -0.174413 0.000000 1 Cs s 24 0.174364 -0.000000 1 Cs s - 23 0.152590 0.000000 1 Cs s 21 -0.091995 0.000000 1 Cs s - 22 -0.054247 -0.000000 1 Cs s 30 -0.032724 -0.000000 1 Cs s - - Vector 56 Occ=0.000000D+00 E= 1.631340D-03 - MO Center= -6.4D-14, -2.4D-14, 4.8D-13, r^2= 4.1D-11 + 28 0.293222 0.619877 1 Cs s 29 0.250785 0.530164 1 Cs s + 26 -0.151621 -0.320530 1 Cs s 25 -0.085919 -0.181634 1 Cs s + 27 -0.074580 -0.157663 1 Cs s 24 0.074559 0.157619 1 Cs s + 23 0.065248 0.137936 1 Cs s 21 -0.039338 -0.083160 1 Cs s + 22 -0.023196 -0.049037 1 Cs s 30 -0.013993 -0.029582 1 Cs s + + Vector 56 Occ=0.000000D+00 E= 1.631346D-03 + MO Center= -5.3D-15, 9.5D-15, 5.0D-15, r^2= 3.9D-11 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 249 -1.201887 -0.365870 1 Cs s 248 0.490488 0.149311 1 Cs s - 247 -0.329564 -0.100323 1 Cs s 244 0.102812 0.031297 1 Cs s - 246 0.048207 0.014674 1 Cs s 243 0.044759 0.013625 1 Cs s - 242 -0.041526 -0.012641 1 Cs s 241 -0.041152 -0.012527 1 Cs s - + 249 -0.616924 1.094441 1 Cs s 248 0.251766 -0.446641 1 Cs s + 247 -0.169163 0.300101 1 Cs s 244 0.052773 -0.093621 1 Cs s + 246 0.024745 -0.043898 1 Cs s 243 0.022975 -0.040758 1 Cs s + 242 -0.021315 0.037814 1 Cs s 241 -0.021123 0.037473 1 Cs s + Vector 57 Occ=0.000000D+00 E= 4.163589D-03 - MO Center= -2.2D-07, -2.4D-08, -1.2D-04, r^2= 1.7D+02 + MO Center= -6.8D-08, 1.2D-07, 5.1D-09, r^2= 8.8D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 31 1.942173 -0.000000 1 Cs s 30 -1.538465 0.000001 1 Cs s - 29 0.444343 -0.000000 1 Cs s 28 -0.287501 0.000000 1 Cs s - 27 0.102386 -0.000000 1 Cs s 25 0.034698 -0.000000 1 Cs s - 24 -0.025467 0.000000 1 Cs s - - Vector 58 Occ=0.000000D+00 E= 6.413814D-03 - MO Center= -3.2D-07, -5.3D-07, -3.8D-07, r^2= 2.3D+01 + 31 1.391686 1.354713 1 Cs s 30 -1.102404 -1.073116 1 Cs s + 29 0.318399 0.309940 1 Cs s 28 -0.206012 -0.200539 1 Cs s + 27 0.073366 0.071417 1 Cs s 25 0.024863 0.024202 1 Cs s + 24 -0.018249 -0.017764 1 Cs s + + Vector 58 Occ=0.000000D+00 E= 6.413842D-03 + MO Center= -1.8D-07, -2.1D-07, -1.8D-10, r^2= 2.3D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 95 -0.293503 -0.566604 1 Cs px 96 -0.566600 0.293507 1 Cs py - 90 -0.134038 0.069434 1 Cs py 89 -0.069433 -0.134039 1 Cs px - 86 0.028277 0.054589 1 Cs px 87 0.054589 -0.028278 1 Cs py - 83 0.022109 0.042681 1 Cs px 84 0.042681 -0.022109 1 Cs py - 80 0.015501 0.029925 1 Cs px 81 0.029925 -0.015501 1 Cs py - - Vector 59 Occ=0.000000D+00 E= 6.642881D-03 - MO Center= 6.9D-09, -2.5D-08, 1.1D-04, r^2= 4.7D+01 + 96 0.483567 -0.416350 1 Cs py 95 0.416350 0.483567 1 Cs px + 90 0.114395 -0.098494 1 Cs py 89 0.098494 0.114395 1 Cs px + 87 -0.046589 0.040113 1 Cs py 86 -0.040113 -0.046589 1 Cs px + 84 -0.036426 0.031363 1 Cs py 83 -0.031363 -0.036426 1 Cs px + 81 -0.025539 0.021989 1 Cs py 80 -0.021989 -0.025539 1 Cs px + + Vector 59 Occ=0.000000D+00 E= 6.642903D-03 + MO Center= 9.9D-11, -2.4D-10, -3.2D-08, r^2= 4.5D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 97 -0.916197 -0.007632 1 Cs pz 91 -0.210396 -0.001753 1 Cs pz - 88 0.090811 0.000756 1 Cs pz 85 0.068043 0.000567 1 Cs pz - 82 0.045489 0.000379 1 Cs pz 79 -0.031304 -0.000261 1 Cs pz - 76 -0.027610 -0.000230 1 Cs pz - - Vector 60 Occ=0.000000D+00 E= 6.869218D-03 - MO Center= -1.9D-07, -3.3D-07, 2.1D-07, r^2= 2.4D+01 + 97 0.898845 -0.177633 1 Cs pz 91 0.206411 -0.040792 1 Cs pz + 88 -0.089091 0.017607 1 Cs pz 85 -0.066754 0.013192 1 Cs pz + 82 -0.044627 0.008819 1 Cs pz 79 0.030711 -0.006069 1 Cs pz + 76 0.027088 -0.005353 1 Cs pz + + Vector 60 Occ=0.000000D+00 E= 6.869242D-03 + MO Center= -3.5D-08, 2.6D-08, -2.1D-10, r^2= 2.4D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 96 0.528183 0.391974 1 Cs py 95 0.391977 -0.528178 1 Cs px - 90 0.117767 0.087398 1 Cs py 89 0.087398 -0.117766 1 Cs px - 87 -0.053747 -0.039887 1 Cs py 86 -0.039887 0.053747 1 Cs px - 84 -0.038653 -0.028685 1 Cs py 83 -0.028685 0.038653 1 Cs px - 81 -0.024607 -0.018261 1 Cs py 80 -0.018262 0.024607 1 Cs px - - Vector 61 Occ=0.000000D+00 E= 9.718758D-03 - MO Center= -3.6D-13, 1.7D-13, -1.5D-12, r^2= 1.2D-10 + 95 0.528010 0.392206 1 Cs px 96 -0.392206 0.528010 1 Cs py + 89 0.117729 0.087449 1 Cs px 90 -0.087449 0.117729 1 Cs py + 86 -0.053730 -0.039910 1 Cs px 87 0.039910 -0.053730 1 Cs py + 83 -0.038640 -0.028702 1 Cs px 84 0.028702 -0.038640 1 Cs py + 80 -0.024599 -0.018272 1 Cs px 81 0.018272 -0.024599 1 Cs py + + Vector 61 Occ=0.000000D+00 E= 9.718770D-03 + MO Center= -8.6D-15, -8.1D-15, -2.7D-14, r^2= 1.2D-10 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 248 -2.499024 1.170587 1 Cs s 249 1.741757 -0.815870 1 Cs s - 247 0.783109 -0.366821 1 Cs s 246 -0.411285 0.192652 1 Cs s - 245 0.160215 -0.075046 1 Cs s 243 0.094597 -0.044311 1 Cs s - 244 0.080450 -0.037685 1 Cs s 242 -0.075492 0.035362 1 Cs s - 241 -0.051552 0.024148 1 Cs s 239 0.036259 -0.016984 1 Cs s - + 248 -2.005427 -1.895697 1 Cs s 249 1.397731 1.321252 1 Cs s + 247 0.628434 0.594048 1 Cs s 246 -0.330051 -0.311991 1 Cs s + 245 0.128571 0.121536 1 Cs s 243 0.075913 0.071759 1 Cs s + 244 0.064559 0.061027 1 Cs s 242 -0.060581 -0.057266 1 Cs s + 241 -0.041370 -0.039106 1 Cs s 239 0.029097 0.027505 1 Cs s + Vector 62 Occ=0.000000D+00 E= 1.362986D-02 - MO Center= 4.3D-10, -2.7D-10, 1.4D-08, r^2= 2.3D-02 + MO Center= 8.0D-14, -1.6D-12, -8.0D-09, r^2= 2.3D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 313 -0.930269 0.033907 1 Cs px 314 -0.033906 -0.930268 1 Cs py - 310 0.378859 -0.013809 1 Cs px 311 0.013808 0.378858 1 Cs py - 307 -0.156667 0.005710 1 Cs px 308 -0.005710 -0.156667 1 Cs py - 304 0.061779 -0.002252 1 Cs px 305 0.002252 0.061779 1 Cs py - + 314 0.061594 -0.928846 1 Cs py 313 -0.928846 -0.061594 1 Cs px + 311 -0.025085 0.378280 1 Cs py 310 0.378280 0.025085 1 Cs px + 308 0.010373 -0.156428 1 Cs py 307 -0.156428 -0.010373 1 Cs px + 305 -0.004090 0.061684 1 Cs py 304 0.061684 0.004090 1 Cs px + Vector 63 Occ=0.000000D+00 E= 1.365900D-02 - MO Center= 6.3D-10, 5.8D-10, 8.9D-11, r^2= 1.1D-02 + MO Center= 9.9D-10, 6.8D-10, 5.0D-12, r^2= 1.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 315 0.748577 1.085664 1 Cs pz 312 -0.306080 -0.443909 1 Cs pz - 309 0.125452 0.181943 1 Cs pz 306 -0.050421 -0.073126 1 Cs pz - + 315 1.085001 0.749539 1 Cs pz 312 -0.443638 -0.306474 1 Cs pz + 309 0.181832 0.125613 1 Cs pz 306 -0.073082 -0.050486 1 Cs pz + Vector 64 Occ=0.000000D+00 E= 1.368703D-02 - MO Center= -6.0D-14, -4.7D-14, 5.6D-14, r^2= 4.5D-12 + MO Center= 2.8D-17, -6.7D-17, 1.5D-16, r^2= 2.6D-13 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 314 -0.806588 -0.471236 1 Cs py 313 0.471234 -0.806588 1 Cs px - 311 0.331062 0.193418 1 Cs py 310 -0.193417 0.331062 1 Cs px - 308 -0.134533 -0.078599 1 Cs py 307 0.078599 -0.134533 1 Cs px - 305 0.055064 0.032170 1 Cs py 304 -0.032170 0.055064 1 Cs px - + 313 -0.928867 0.099259 1 Cs px 314 0.099259 0.928867 1 Cs py + 310 0.381252 -0.040741 1 Cs px 311 -0.040741 -0.381252 1 Cs py + 307 -0.154929 0.016556 1 Cs px 308 0.016556 0.154929 1 Cs py + 304 0.063412 -0.006776 1 Cs px 305 -0.006776 -0.063412 1 Cs py + Vector 65 Occ=0.000000D+00 E= 2.385794D-02 - MO Center= 6.1D-05, 5.3D-05, 3.8D-04, r^2= 1.1D+02 + MO Center= 1.3D-07, -9.5D-08, -1.9D-09, r^2= 3.2D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 30 -4.394897 0.000001 1 Cs s 29 3.130249 -0.000000 1 Cs s - 31 1.859779 -0.000000 1 Cs s 28 -0.757107 0.000000 1 Cs s - 27 0.288583 0.000000 1 Cs s 26 -0.251895 -0.000000 1 Cs s - 23 0.064635 0.000000 1 Cs s 24 0.027643 -0.000000 1 Cs s - 22 -0.025864 -0.000000 1 Cs s - + 30 -2.387011 3.690162 1 Cs s 29 1.700140 -2.628304 1 Cs s + 31 1.010106 -1.561558 1 Cs s 28 -0.411209 0.635703 1 Cs s + 27 0.156739 -0.242308 1 Cs s 26 -0.136812 0.211503 1 Cs s + 23 0.035106 -0.054271 1 Cs s 24 0.015014 -0.023210 1 Cs s + 22 -0.014048 0.021717 1 Cs s + Vector 66 Occ=0.000000D+00 E= 3.379016D-02 - MO Center= 1.7D-07, 1.7D-08, -6.6D-08, r^2= 2.8D+01 + MO Center= 2.2D-08, -7.6D-08, -8.1D-11, r^2= 2.8D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 93 -0.130509 1.353994 1 Cs py 92 -1.353985 -0.130515 1 Cs px - 96 0.100972 -1.047553 1 Cs py 95 1.047546 0.100977 1 Cs px - 90 0.024031 -0.249319 1 Cs py 89 0.249317 0.024032 1 Cs px - 84 0.011901 -0.123465 1 Cs py 83 0.123464 0.011901 1 Cs px - 87 -0.007171 0.074399 1 Cs py 86 -0.074399 -0.007172 1 Cs px - + 92 0.343757 -1.316113 1 Cs px 93 -1.316113 -0.343757 1 Cs py + 95 -0.265957 1.018245 1 Cs px 96 1.018245 0.265957 1 Cs py + 89 -0.063298 0.242343 1 Cs px 90 0.242343 0.063298 1 Cs py + 83 -0.031346 0.120011 1 Cs px 84 0.120011 0.031346 1 Cs py + 86 0.018889 -0.072318 1 Cs px 87 -0.072318 -0.018889 1 Cs py + Vector 67 Occ=0.000000D+00 E= 3.421875D-02 - MO Center= -1.7D-08, -5.9D-08, -3.8D-04, r^2= 5.5D+01 + MO Center= 1.8D-09, -2.1D-09, 4.5D-08, r^2= 5.5D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 94 -1.929732 -0.190426 1 Cs pz 97 1.476385 0.145690 1 Cs pz - 91 0.363883 0.035908 1 Cs pz 85 0.177752 0.017541 1 Cs pz - 88 -0.101414 -0.010008 1 Cs pz 76 -0.047282 -0.004666 1 Cs pz - 311 0.003995 -0.040479 1 Cs py 310 -0.040479 -0.003995 1 Cs px - 82 0.031233 0.003082 1 Cs pz 314 -0.003053 0.030940 1 Cs py - - Vector 68 Occ=0.000000D+00 E= 3.466896D-02 - MO Center= -6.1D-05, -5.2D-05, -6.4D-08, r^2= 2.7D+01 + 94 -1.933297 -0.149962 1 Cs pz 97 1.479113 0.114732 1 Cs pz + 91 0.364555 0.028278 1 Cs pz 85 0.178080 0.013813 1 Cs pz + 88 -0.101602 -0.007881 1 Cs pz 76 -0.047369 -0.003674 1 Cs pz + 310 -0.040554 -0.003146 1 Cs px 311 0.003146 -0.040554 1 Cs py + 82 0.031291 0.002427 1 Cs pz 313 0.030997 0.002404 1 Cs px + + Vector 68 Occ=0.000000D+00 E= 3.466897D-02 + MO Center= -3.3D-09, 7.1D-09, -2.4D-10, r^2= 2.7D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 92 1.050333 -0.900268 1 Cs px 93 0.900268 1.050322 1 Cs py - 95 -0.794391 0.680893 1 Cs px 96 -0.680894 -0.794382 1 Cs py - 89 -0.202987 0.173986 1 Cs px 90 -0.173986 -0.202985 1 Cs py - 83 -0.097722 0.083760 1 Cs px 84 -0.083760 -0.097721 1 Cs py - 86 0.052637 -0.045117 1 Cs px 87 0.045117 0.052636 1 Cs py - - Vector 69 Occ=0.000000D+00 E= 3.515485D-02 - MO Center= -4.5D-10, -1.7D-10, -2.9D-10, r^2= 1.1D-06 + 93 1.295107 -0.486177 1 Cs py 92 -0.486177 -1.295107 1 Cs px + 96 -0.979519 0.367706 1 Cs py 95 0.367706 0.979519 1 Cs px + 89 0.093958 0.250292 1 Cs px 90 -0.250292 0.093958 1 Cs py + 84 -0.120495 0.045233 1 Cs py 83 0.045233 0.120495 1 Cs px + 86 -0.024365 -0.064904 1 Cs px 87 0.064904 -0.024365 1 Cs py + + Vector 69 Occ=0.000000D+00 E= 3.515487D-02 + MO Center= 2.1D-12, -6.0D-14, -1.7D-11, r^2= 1.0D-09 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 248 4.094134 -0.404058 1 Cs s 247 -3.998350 0.394605 1 Cs s - 249 -1.490029 0.147054 1 Cs s 246 1.209784 -0.119394 1 Cs s - 245 -0.402507 0.039722 1 Cs s 244 0.385408 -0.038035 1 Cs s - 241 -0.112331 0.011086 1 Cs s 242 -0.068138 0.006725 1 Cs s - 239 0.049757 -0.004911 1 Cs s 243 0.047590 -0.004697 1 Cs s - - Vector 70 Occ=0.000000D+00 E= 4.994918D-02 - MO Center= 6.4D-09, 1.7D-08, -1.3D-09, r^2= 6.1D-02 + 248 -4.112350 0.117369 1 Cs s 247 4.016141 -0.114623 1 Cs s + 249 1.496658 -0.042716 1 Cs s 246 -1.215168 0.034682 1 Cs s + 245 0.404300 -0.011539 1 Cs s 244 -0.387123 0.011049 1 Cs s + 241 0.112831 -0.003220 1 Cs s 242 0.068442 -0.001953 1 Cs s + 239 -0.049979 0.001426 1 Cs s 243 -0.047802 0.001364 1 Cs s + + Vector 70 Occ=0.000000D+00 E= 4.994919D-02 + MO Center= 6.2D-12, -1.6D-11, -7.3D-09, r^2= 5.9D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 311 -0.159920 1.502518 1 Cs py 310 1.502516 0.159931 1 Cs px - 314 0.090897 -0.854020 1 Cs py 313 -0.854019 -0.090904 1 Cs px - 308 0.046886 -0.440516 1 Cs py 307 -0.440516 -0.046890 1 Cs px - 305 -0.013464 0.126497 1 Cs py 304 0.126497 0.013465 1 Cs px - 302 0.013181 -0.123844 1 Cs py 301 -0.123844 -0.013182 1 Cs px - - Vector 71 Occ=0.000000D+00 E= 5.025482D-02 - MO Center= 1.1D-09, -6.9D-09, -2.4D-08, r^2= 2.8D-02 + 310 1.483064 0.289233 1 Cs px 311 -0.289233 1.483064 1 Cs py + 313 -0.842963 -0.164398 1 Cs px 314 0.164398 -0.842963 1 Cs py + 307 -0.434813 -0.084799 1 Cs px 308 0.084799 -0.434813 1 Cs py + 304 0.124859 0.024351 1 Cs px 305 -0.024351 0.124859 1 Cs py + 301 -0.122241 -0.023840 1 Cs px 302 0.023840 -0.122241 1 Cs py + + Vector 71 Occ=0.000000D+00 E= 5.025483D-02 + MO Center= 6.3D-10, 1.0D-10, -1.6D-10, r^2= 2.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 312 -1.730815 -1.270965 1 Cs pz 315 0.979693 0.719405 1 Cs pz - 309 0.514108 0.377518 1 Cs pz 303 0.143654 0.105487 1 Cs pz - 306 -0.143191 -0.105147 1 Cs pz 92 -0.047007 -0.034520 1 Cs px - 93 -0.034518 0.047008 1 Cs py 294 -0.034673 -0.025461 1 Cs pz - 96 0.019568 -0.026649 1 Cs py 95 0.026648 0.019569 1 Cs px - + 312 2.115026 0.371134 1 Cs pz 315 -1.197168 -0.210073 1 Cs pz + 309 -0.628233 -0.110239 1 Cs pz 303 -0.175543 -0.030803 1 Cs pz + 306 0.174977 0.030704 1 Cs pz 92 0.057443 0.010080 1 Cs px + 93 0.010080 -0.057443 1 Cs py 294 0.042369 0.007435 1 Cs pz + 95 -0.032565 -0.005714 1 Cs px 96 -0.005714 0.032565 1 Cs py + Vector 72 Occ=0.000000D+00 E= 5.054415D-02 - MO Center= 1.0D-13, 2.8D-13, 9.1D-14, r^2= 1.9D-11 + MO Center= 6.1D-18, 1.1D-16, -1.5D-15, r^2= 5.3D-13 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 310 -0.303253 1.495782 1 Cs px 311 1.495783 0.303242 1 Cs py - 313 0.170982 -0.843359 1 Cs px 314 -0.843360 -0.170975 1 Cs py - 307 0.091181 -0.449746 1 Cs px 308 -0.449746 -0.091178 1 Cs py - 301 0.025331 -0.124942 1 Cs px 302 -0.124942 -0.025330 1 Cs py - 304 -0.024675 0.121708 1 Cs px 305 0.121708 0.024674 1 Cs py - - Vector 73 Occ=0.000000D+00 E= 6.111591D-02 - MO Center= -1.5D-08, 1.1D-08, 8.6D-09, r^2= 8.8D+00 + 311 -0.029207 -1.525933 1 Cs py 310 1.525933 -0.029207 1 Cs px + 314 0.016467 0.860359 1 Cs py 313 -0.860359 0.016467 1 Cs px + 308 0.008782 0.458812 1 Cs py 307 -0.458812 0.008782 1 Cs px + 302 0.002440 0.127460 1 Cs py 301 -0.127460 0.002440 1 Cs px + 305 -0.002376 -0.124161 1 Cs py 304 0.124161 -0.002376 1 Cs px + + Vector 73 Occ=0.000000D+00 E= 6.111594D-02 + MO Center= -3.6D-10, 1.4D-09, -4.3D-11, r^2= 8.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 168 0.659095 -0.268399 1 Cs d -2 172 -0.268400 -0.659094 1 Cs d 2 - 158 0.101925 -0.041507 1 Cs d -2 162 -0.041507 -0.101925 1 Cs d 2 - 163 -0.048735 0.019846 1 Cs d -2 167 0.019846 0.048735 1 Cs d 2 - - Vector 74 Occ=0.000000D+00 E= 6.115189D-02 - MO Center= -4.2D-08, 2.6D-08, -3.0D-08, r^2= 8.8D+00 + 172 -0.697611 0.140652 1 Cs d 2 168 -0.140652 -0.697611 1 Cs d -2 + 162 -0.107882 0.021751 1 Cs d 2 158 -0.021751 -0.107882 1 Cs d -2 + 167 0.051583 -0.010400 1 Cs d 2 163 0.010400 0.051583 1 Cs d -2 + + Vector 74 Occ=0.000000D+00 E= 6.115192D-02 + MO Center= -1.0D-10, 1.3D-09, 2.9D-10, r^2= 8.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 171 0.182724 0.688156 1 Cs d 1 169 0.688057 -0.182711 1 Cs d -1 - 161 0.028235 0.106336 1 Cs d 1 159 0.106321 -0.028233 1 Cs d -1 - 166 -0.013624 -0.051308 1 Cs d 1 164 -0.051301 0.013623 1 Cs d -1 - - Vector 75 Occ=0.000000D+00 E= 6.118816D-02 - MO Center= -3.4D-09, -5.5D-10, 2.6D-07, r^2= 1.8D+01 + 169 -0.711945 0.003284 1 Cs d -1 171 -0.003284 -0.711945 1 Cs d 1 + 159 -0.110012 0.000507 1 Cs d -1 161 -0.000507 -0.110012 1 Cs d 1 + 164 0.053082 -0.000245 1 Cs d -1 166 0.000245 0.053082 1 Cs d 1 + + Vector 75 Occ=0.000000D+00 E= 6.118819D-02 + MO Center= -1.5D-10, 2.9D-10, 1.1D-10, r^2= 2.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 170 -1.007290 0.000144 1 Cs d 0 160 -0.155525 0.000022 1 Cs d 0 - 165 0.075728 -0.000011 1 Cs d 0 145 0.032465 -0.000005 1 Cs d 0 - - Vector 76 Occ=0.000000D+00 E= 6.122470D-02 - MO Center= 1.1D-07, 8.0D-08, 1.4D-07, r^2= 8.8D+00 + 170 -0.372002 -0.936086 1 Cs d 0 160 -0.057437 -0.144531 1 Cs d 0 + 165 0.027967 0.070375 1 Cs d 0 145 0.011990 0.030170 1 Cs d 0 + + Vector 76 Occ=0.000000D+00 E= 6.122474D-02 + MO Center= 7.6D-11, 7.7D-10, 3.4D-10, r^2= 8.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 169 -0.707500 0.085338 1 Cs d -1 171 0.085314 0.707408 1 Cs d 1 - 159 -0.109149 0.013165 1 Cs d -1 161 0.013162 0.109134 1 Cs d 1 - 164 0.053633 -0.006469 1 Cs d -1 166 -0.006467 -0.053626 1 Cs d 1 - - Vector 77 Occ=0.000000D+00 E= 6.126156D-02 - MO Center= 2.0D-08, 1.4D-07, -3.2D-08, r^2= 8.8D+00 + 171 -0.049367 -0.710872 1 Cs d 1 169 0.710872 -0.049367 1 Cs d -1 + 161 -0.007616 -0.109669 1 Cs d 1 159 0.109669 -0.007616 1 Cs d -1 + 166 0.003742 0.053889 1 Cs d 1 164 -0.053889 0.003742 1 Cs d -1 + + Vector 77 Occ=0.000000D+00 E= 6.126159D-02 + MO Center= -1.2D-09, 8.6D-10, -4.3D-11, r^2= 8.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 172 0.493434 -0.514553 1 Cs d 2 168 -0.514552 -0.493434 1 Cs d -2 - 162 0.076061 -0.079316 1 Cs d 2 158 -0.079316 -0.076061 1 Cs d -2 - 167 -0.037717 0.039332 1 Cs d 2 163 0.039332 0.037717 1 Cs d -2 - - Vector 78 Occ=0.000000D+00 E= 7.308662D-02 - MO Center= -3.4D-11, -1.1D-11, -2.5D-11, r^2= 4.5D-08 + 168 -0.695122 -0.158265 1 Cs d -2 172 0.158265 -0.695122 1 Cs d 2 + 158 -0.107150 -0.024396 1 Cs d -2 162 0.024396 -0.107150 1 Cs d 2 + 163 0.053134 0.012098 1 Cs d -2 167 -0.012098 0.053134 1 Cs d 2 + + Vector 78 Occ=0.000000D+00 E= 7.308663D-02 + MO Center= -2.1D-17, -7.2D-18, -2.7D-18, r^2= 1.5D-13 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 390 -0.444380 -0.606197 1 Cs d 2 386 -0.605310 0.442559 1 Cs d -2 - 380 -0.068598 -0.093578 1 Cs d 2 376 -0.093441 0.068317 1 Cs d -2 - 385 0.064408 0.087860 1 Cs d 2 381 0.087730 -0.064141 1 Cs d -2 - - Vector 79 Occ=0.000000D+00 E= 7.310993D-02 - MO Center= -2.6D-10, 1.5D-10, -2.9D-10, r^2= 2.4D-04 + 390 0.750522 0.019892 1 Cs d 2 386 0.019892 -0.750521 1 Cs d -2 + 380 0.115857 0.003071 1 Cs d 2 376 0.003071 -0.115857 1 Cs d -2 + 385 -0.108777 -0.002883 1 Cs d 2 381 -0.002883 0.108777 1 Cs d -2 + + Vector 79 Occ=0.000000D+00 E= 7.310996D-02 + MO Center= 6.7D-14, -1.4D-12, 4.3D-14, r^2= 2.4D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 389 0.679582 0.319566 1 Cs d 1 387 -0.319559 0.679577 1 Cs d -1 - 379 0.104858 0.049309 1 Cs d 1 377 -0.049307 0.104858 1 Cs d -1 - 384 -0.098792 -0.046456 1 Cs d 1 382 0.046455 -0.098791 1 Cs d -1 - - Vector 80 Occ=0.000000D+00 E= 7.313286D-02 - MO Center= -7.2D-10, -2.9D-10, 1.1D-09, r^2= 3.6D-04 + 387 0.546281 -0.515344 1 Cs d -1 389 -0.515339 -0.546276 1 Cs d 1 + 377 0.084290 -0.079517 1 Cs d -1 379 -0.079516 -0.084289 1 Cs d 1 + 382 -0.079414 0.074917 1 Cs d -1 384 0.074916 0.079413 1 Cs d 1 + + Vector 80 Occ=0.000000D+00 E= 7.313289D-02 + MO Center= -1.5D-13, -1.7D-14, -3.6D-13, r^2= 3.6D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 388 -0.991787 0.380708 1 Cs d 0 378 -0.152964 0.058717 1 Cs d 0 - 383 0.144606 -0.055508 1 Cs d 0 363 0.029161 -0.011194 1 Cs d 0 - - Vector 81 Occ=0.000000D+00 E= 7.315542D-02 - MO Center= -1.4D-11, -3.5D-11, -7.1D-10, r^2= 7.1D-04 + 388 -1.054985 -0.125067 1 Cs d 0 378 -0.162711 -0.019289 1 Cs d 0 + 383 0.153820 0.018235 1 Cs d 0 363 0.031019 0.003677 1 Cs d 0 + + Vector 81 Occ=0.000000D+00 E= 7.315545D-02 + MO Center= 8.7D-13, -9.7D-13, -2.3D-12, r^2= 4.0D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 387 -0.000099 -0.751428 1 Cs d -1 389 0.751421 -0.000095 1 Cs d 1 - 377 -0.000015 -0.115844 1 Cs d -1 379 0.115843 -0.000015 1 Cs d 1 - 382 0.000015 0.109880 1 Cs d -1 384 -0.109879 0.000014 1 Cs d 1 - - Vector 82 Occ=0.000000D+00 E= 7.317760D-02 - MO Center= -1.1D-10, -2.0D-10, -6.5D-11, r^2= 2.3D-04 + 389 0.564950 -0.495456 1 Cs d 1 387 -0.495451 -0.564945 1 Cs d -1 + 379 0.087096 -0.076382 1 Cs d 1 377 -0.076381 -0.087095 1 Cs d -1 + 384 -0.082612 0.072450 1 Cs d 1 382 0.072449 0.082611 1 Cs d -1 + + Vector 82 Occ=0.000000D+00 E= 7.317762D-02 + MO Center= -5.5D-14, -1.9D-13, -2.1D-12, r^2= 2.3D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 386 -0.330193 0.676225 1 Cs d -2 390 0.675031 0.328562 1 Cs d 2 - 376 -0.050884 0.104208 1 Cs d -2 380 0.104024 0.050632 1 Cs d 2 - 381 0.048421 -0.099167 1 Cs d -2 385 -0.098994 -0.048185 1 Cs d 2 - + 386 0.049330 0.750020 1 Cs d -2 390 0.750020 -0.049330 1 Cs d 2 + 376 0.007602 0.115580 1 Cs d -2 380 0.115580 -0.007602 1 Cs d 2 + 381 -0.007234 -0.109990 1 Cs d -2 385 -0.109990 0.007234 1 Cs d 2 + Vector 83 Occ=0.000000D+00 E= 9.818742D-02 - MO Center= 4.2D-09, 1.6D-09, -5.2D-08, r^2= 4.5D+01 + MO Center= 1.9D-08, 4.5D-10, -9.7D-09, r^2= 2.3D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 29 6.014216 0.000001 1 Cs s 28 -5.149193 -0.000001 1 Cs s - 30 -3.501913 -0.000000 1 Cs s 27 1.765640 0.000000 1 Cs s - 31 1.027642 0.000000 1 Cs s 25 0.382180 0.000000 1 Cs s - 24 -0.252019 -0.000000 1 Cs s 26 -0.224418 -0.000000 1 Cs s - 21 0.091686 0.000000 1 Cs s 23 -0.064619 0.000000 1 Cs s - + 29 -4.309004 -4.195627 1 Cs s 28 3.689241 3.592171 1 Cs s + 30 2.509015 2.442998 1 Cs s 27 -1.265027 -1.231742 1 Cs s + 31 -0.736275 -0.716902 1 Cs s 25 -0.273821 -0.266616 1 Cs s + 24 0.180564 0.175813 1 Cs s 26 0.160789 0.156558 1 Cs s + 21 -0.065690 -0.063962 1 Cs s 23 0.046298 0.045080 1 Cs s + Vector 84 Occ=0.000000D+00 E= 1.144705D-01 - MO Center= 7.9D-13, 4.2D-13, 1.9D-12, r^2= 3.0D-09 + MO Center= 5.7D-13, 4.6D-13, 8.0D-13, r^2= 3.0D-09 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 247 4.875296 2.591632 1 Cs s 246 -4.665993 -2.480370 1 Cs s - 248 -2.702298 -1.436500 1 Cs s 245 1.723526 0.916200 1 Cs s - 249 0.782393 0.415908 1 Cs s 243 0.390440 0.207552 1 Cs s - 242 -0.260721 -0.138595 1 Cs s 244 -0.210034 -0.111651 1 Cs s - 239 0.097099 0.051616 1 Cs s 241 -0.074450 -0.039577 1 Cs s - + 247 -4.297711 -3.466228 1 Cs s 246 4.113205 3.317419 1 Cs s + 248 2.382152 1.921274 1 Cs s 245 -1.519337 -1.225390 1 Cs s + 249 -0.689701 -0.556264 1 Cs s 243 -0.344184 -0.277594 1 Cs s + 242 0.229833 0.185367 1 Cs s 244 0.185151 0.149329 1 Cs s + 239 -0.085595 -0.069035 1 Cs s 241 0.065630 0.052932 1 Cs s + Vector 85 Occ=0.000000D+00 E= 1.373146D-01 - MO Center= 1.8D-07, -4.0D-07, -2.5D-07, r^2= 1.3D+01 + MO Center= 1.6D-09, 4.1D-09, -1.7D-09, r^2= 1.3D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 0.552854 -1.909275 1 Cs py 89 1.909263 0.552831 1 Cs px - 93 -0.494160 1.706574 1 Cs py 92 -1.706563 -0.494139 1 Cs px - 87 -0.181005 0.625098 1 Cs py 86 -0.625093 -0.180997 1 Cs px - 96 0.176140 -0.608296 1 Cs py 95 0.608292 0.176132 1 Cs px - 309 -0.318582 -0.092249 1 Cs pz 312 0.282484 0.081796 1 Cs pz - + 89 -1.677128 -1.066859 1 Cs px 90 -1.066859 1.677128 1 Cs py + 92 1.499073 0.953594 1 Cs px 93 0.953594 -1.499073 1 Cs py + 86 0.549092 0.349290 1 Cs px 87 0.349290 -0.549092 1 Cs py + 95 -0.534334 -0.339902 1 Cs px 96 -0.339902 0.534334 1 Cs py + 309 0.279843 0.178014 1 Cs pz 312 -0.248134 -0.157844 1 Cs pz + Vector 86 Occ=0.000000D+00 E= 1.387853D-01 - MO Center= -3.8D-08, -8.1D-08, -3.6D-07, r^2= 2.6D+01 + MO Center= -4.8D-09, 2.2D-09, -2.0D-08, r^2= 2.3D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 2.807801 -0.252828 1 Cs pz 94 -2.489417 0.224160 1 Cs pz - 88 -0.937174 0.084388 1 Cs pz 97 0.884833 -0.079675 1 Cs pz - 308 0.025519 0.283408 1 Cs py 307 0.283408 -0.025519 1 Cs px - 311 -0.022437 -0.249177 1 Cs py 310 -0.249177 0.022437 1 Cs px - 82 -0.202033 0.018192 1 Cs pz 79 0.118744 -0.010692 1 Cs pz - + 91 2.650541 0.960365 1 Cs pz 94 -2.349989 -0.851466 1 Cs pz + 88 -0.884684 -0.320546 1 Cs pz 97 0.835275 0.302643 1 Cs pz + 308 -0.096935 0.267534 1 Cs py 307 0.267534 0.096935 1 Cs px + 311 0.085227 -0.235220 1 Cs py 310 -0.235220 -0.085227 1 Cs px + 82 -0.190718 -0.069102 1 Cs pz 79 0.112094 0.040615 1 Cs pz + Vector 87 Occ=0.000000D+00 E= 1.406486D-01 - MO Center= 7.0D-08, -4.3D-08, -3.1D-07, r^2= 1.3D+01 + MO Center= -3.1D-09, -1.9D-08, -2.3D-09, r^2= 1.3D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 -0.951498 -1.796467 1 Cs px 90 1.796459 -0.951472 1 Cs py - 92 0.835153 1.576802 1 Cs px 93 -1.576795 0.835129 1 Cs py - 86 0.325236 0.614059 1 Cs px 87 -0.614057 0.325227 1 Cs py - 95 -0.295813 -0.558506 1 Cs px 96 0.558504 -0.295804 1 Cs py - 80 0.066683 0.125901 1 Cs px 81 -0.125900 0.066681 1 Cs py - - Vector 88 Occ=0.000000D+00 E= 1.535170D-01 - MO Center= 9.3D-09, -2.2D-08, 6.2D-10, r^2= 5.7D-01 + 90 2.032875 -0.004750 1 Cs py 89 -0.004750 -2.032875 1 Cs px + 93 -1.784303 0.004169 1 Cs py 92 0.004169 1.784303 1 Cs px + 87 -0.694867 0.001624 1 Cs py 86 0.001624 0.694867 1 Cs px + 96 0.632004 -0.001477 1 Cs py 95 -0.001477 -0.632004 1 Cs px + 81 -0.142469 0.000333 1 Cs py 80 0.000333 0.142469 1 Cs px + + Vector 88 Occ=0.000000D+00 E= 1.535171D-01 + MO Center= -6.5D-11, 8.0D-10, 2.6D-08, r^2= 5.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 307 -1.973936 -0.190422 1 Cs px 308 0.190421 -1.973935 1 Cs py - 310 1.608249 0.155145 1 Cs px 311 -0.155144 1.608248 1 Cs py - 304 0.683149 0.065902 1 Cs px 305 -0.065902 0.683149 1 Cs py - 313 -0.557808 -0.053811 1 Cs px 314 0.053810 -0.557807 1 Cs py - 91 0.454572 0.043851 1 Cs pz 94 -0.374414 -0.036119 1 Cs pz - + 308 0.508515 -1.916793 1 Cs py 307 -1.916793 -0.508515 1 Cs px + 311 -0.414308 1.561692 1 Cs py 310 1.561692 0.414308 1 Cs px + 305 -0.175989 0.663373 1 Cs py 304 0.663373 0.175989 1 Cs px + 314 0.143699 -0.541660 1 Cs py 313 -0.541660 -0.143699 1 Cs px + 91 0.441411 0.117104 1 Cs pz 94 -0.363574 -0.096454 1 Cs pz + Vector 89 Occ=0.000000D+00 E= 1.550131D-01 - MO Center= -1.5D-08, 9.1D-08, 7.8D-09, r^2= 2.0D-01 + MO Center= -2.6D-09, -6.7D-09, -4.2D-10, r^2= 2.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 309 2.450320 1.418777 1 Cs pz 312 -1.982553 -1.147932 1 Cs pz - 306 -0.863825 -0.500169 1 Cs pz 315 0.686103 0.397265 1 Cs pz - 90 0.135000 -0.233147 1 Cs py 89 0.233139 0.134985 1 Cs px - 93 -0.110444 0.190738 1 Cs py 92 -0.190731 -0.110431 1 Cs px - 300 -0.181424 -0.105047 1 Cs pz 297 0.108382 0.062755 1 Cs pz - + 309 1.008393 2.645779 1 Cs pz 312 -0.815890 -2.140698 1 Cs pz + 306 -0.355495 -0.932731 1 Cs pz 315 0.282355 0.740832 1 Cs pz + 89 0.095945 0.251736 1 Cs px 90 0.251736 -0.095945 1 Cs py + 92 -0.078493 -0.205946 1 Cs px 93 -0.205946 0.078493 1 Cs py + 300 -0.074662 -0.195896 1 Cs pz 297 0.044603 0.117028 1 Cs pz + Vector 90 Occ=0.000000D+00 E= 1.562909D-01 - MO Center= 5.0D-14, 7.7D-14, -7.8D-14, r^2= 9.7D-12 + MO Center= 9.4D-17, -3.0D-15, -1.2D-15, r^2= 5.9D-12 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 308 -1.609351 1.234277 1 Cs py 307 -1.234276 -1.609350 1 Cs px - 311 1.294550 -0.992843 1 Cs py 310 0.992842 1.294549 1 Cs px - 305 0.576202 -0.441913 1 Cs py 304 0.441912 0.576202 1 Cs px - 314 -0.447171 0.342954 1 Cs py 313 -0.342953 -0.447171 1 Cs px - 299 0.116926 -0.089675 1 Cs py 298 0.089675 0.116926 1 Cs px - - Vector 91 Occ=0.000000D+00 E= 1.639888D-01 - MO Center= 7.7D-08, -2.8D-08, -7.3D-08, r^2= 5.4D+00 + 307 -2.018789 0.194780 1 Cs px 308 0.194780 2.018789 1 Cs py + 310 1.623898 -0.156679 1 Cs px 311 -0.156679 -1.623898 1 Cs py + 304 0.722795 -0.069738 1 Cs px 305 -0.069738 -0.722795 1 Cs py + 313 -0.560937 0.054121 1 Cs px 314 0.054121 0.560937 1 Cs py + 298 0.146673 -0.014152 1 Cs px 299 -0.014152 -0.146673 1 Cs py + + Vector 91 Occ=0.000000D+00 E= 1.639889D-01 + MO Center= 1.3D-09, -1.7D-09, -4.0D-11, r^2= 5.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 167 0.452382 -0.694582 1 Cs d 2 163 -0.694576 -0.452389 1 Cs d -2 - 172 -0.363856 0.558660 1 Cs d 2 168 0.558655 0.363861 1 Cs d -2 - 157 0.061996 -0.095187 1 Cs d 2 153 -0.095187 -0.061997 1 Cs d -2 - 162 0.060809 -0.093365 1 Cs d 2 158 -0.093364 -0.060809 1 Cs d -2 - 152 -0.029369 0.045093 1 Cs d 2 148 0.045092 0.029369 1 Cs d -2 - + 167 -0.219597 0.799293 1 Cs d 2 163 0.799293 0.219597 1 Cs d -2 + 172 0.176625 -0.642880 1 Cs d 2 168 -0.642880 -0.176625 1 Cs d -2 + 157 -0.030094 0.109537 1 Cs d 2 153 0.109537 0.030094 1 Cs d -2 + 162 -0.029518 0.107440 1 Cs d 2 158 0.107440 0.029518 1 Cs d -2 + 152 0.014256 -0.051890 1 Cs d 2 148 -0.051890 -0.014256 1 Cs d -2 + Vector 92 Occ=0.000000D+00 E= 1.640222D-01 - MO Center= 4.4D-07, 1.8D-07, 1.3D-07, r^2= 5.4D+00 + MO Center= -7.5D-11, -1.4D-09, 1.7D-09, r^2= 5.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 166 0.090653 0.825124 1 Cs d 1 164 -0.824994 0.090672 1 Cs d -1 - 171 -0.072895 -0.663491 1 Cs d 1 169 0.663386 -0.072910 1 Cs d -1 - 156 0.012305 0.111996 1 Cs d 1 154 -0.111979 0.012307 1 Cs d -1 - 161 0.012109 0.110218 1 Cs d 1 159 -0.110202 0.012112 1 Cs d -1 - 151 -0.005923 -0.053911 1 Cs d 1 149 0.053902 -0.005924 1 Cs d -1 - + 164 -0.821268 0.120360 1 Cs d -1 166 0.120360 0.821268 1 Cs d 1 + 169 0.660390 -0.096783 1 Cs d -1 171 -0.096783 -0.660390 1 Cs d 1 + 154 -0.111473 0.016337 1 Cs d -1 156 0.016337 0.111473 1 Cs d 1 + 159 -0.109704 0.016077 1 Cs d -1 161 0.016077 0.109704 1 Cs d 1 + 149 0.053659 -0.007864 1 Cs d -1 151 -0.007864 -0.053659 1 Cs d 1 + Vector 93 Occ=0.000000D+00 E= 1.640568D-01 - MO Center= 9.3D-09, 2.1D-08, 8.0D-07, r^2= 1.1D+01 + MO Center= 2.8D-10, 1.5D-10, 1.6D-09, r^2= 3.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 165 1.175482 -0.000090 1 Cs d 0 170 -0.944972 0.000072 1 Cs d 0 - 155 0.157997 -0.000012 1 Cs d 0 160 0.156018 -0.000012 1 Cs d 0 - 150 -0.077295 0.000006 1 Cs d 0 145 -0.067838 0.000005 1 Cs d 0 - 140 -0.040930 0.000003 1 Cs d 0 - + 165 -0.678524 -0.959919 1 Cs d 0 170 0.545467 0.771680 1 Cs d 0 + 155 -0.091201 -0.129023 1 Cs d 0 160 -0.090059 -0.127407 1 Cs d 0 + 150 0.044617 0.063120 1 Cs d 0 145 0.039158 0.055398 1 Cs d 0 + 140 0.023626 0.033424 1 Cs d 0 + Vector 94 Occ=0.000000D+00 E= 1.640927D-01 - MO Center= -3.5D-07, -6.2D-08, 3.8D-07, r^2= 5.4D+00 + MO Center= -2.6D-10, -4.9D-10, 2.5D-09, r^2= 5.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 164 -0.824599 -0.114211 1 Cs d -1 166 0.114221 -0.824515 1 Cs d 1 - 169 0.662719 0.091790 1 Cs d -1 171 -0.091798 0.662652 1 Cs d 1 - 154 -0.109733 -0.015199 1 Cs d -1 156 0.015200 -0.109722 1 Cs d 1 - 159 -0.108736 -0.015060 1 Cs d -1 161 0.015062 -0.108724 1 Cs d 1 - 149 0.054571 0.007558 1 Cs d -1 151 -0.007559 0.054566 1 Cs d 1 - - Vector 95 Occ=0.000000D+00 E= 1.641299D-01 - MO Center= -1.2D-07, 1.3D-07, 8.9D-09, r^2= 5.4D+00 + 166 0.048557 -0.831021 1 Cs d 1 164 -0.831021 -0.048557 1 Cs d -1 + 171 -0.039025 0.667880 1 Cs d 1 169 0.667880 0.039025 1 Cs d -1 + 156 0.006462 -0.110588 1 Cs d 1 154 -0.110588 -0.006462 1 Cs d -1 + 161 0.006403 -0.109582 1 Cs d 1 159 -0.109582 -0.006403 1 Cs d -1 + 151 -0.003213 0.054996 1 Cs d 1 149 0.054996 0.003213 1 Cs d -1 + + Vector 95 Occ=0.000000D+00 E= 1.641300D-01 + MO Center= 2.8D-09, -2.9D-10, -4.0D-11, r^2= 5.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 163 0.541027 -0.634326 1 Cs d -2 167 -0.634331 -0.541019 1 Cs d 2 - 168 -0.434696 0.509658 1 Cs d -2 172 0.509662 0.434690 1 Cs d 2 - 153 0.071267 -0.083556 1 Cs d -2 157 -0.083557 -0.071266 1 Cs d 2 - 158 0.070869 -0.083091 1 Cs d -2 162 -0.083091 -0.070868 1 Cs d 2 - 148 -0.036036 0.042250 1 Cs d -2 152 0.042250 0.036035 1 Cs d 2 - + 163 -0.457354 -0.697070 1 Cs d -2 167 -0.697070 0.457354 1 Cs d 2 + 168 0.367468 0.560070 1 Cs d -2 172 0.560070 -0.367468 1 Cs d 2 + 153 -0.060245 -0.091821 1 Cs d -2 157 -0.091821 0.060245 1 Cs d 2 + 158 -0.059909 -0.091309 1 Cs d -2 162 -0.091309 0.059909 1 Cs d 2 + 148 0.030462 0.046429 1 Cs d -2 152 0.046429 -0.030462 1 Cs d 2 + Vector 96 Occ=0.000000D+00 E= 1.717540D-01 - MO Center= -7.9D-12, 3.7D-10, -2.9D-09, r^2= 1.1D-03 + MO Center= 2.5D-12, 9.4D-13, 1.5D-11, r^2= 1.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 385 0.592396 -0.556712 1 Cs d 2 381 0.556670 0.592411 1 Cs d -2 - 390 -0.455164 0.427747 1 Cs d 2 386 -0.427714 -0.455176 1 Cs d -2 - 380 0.091834 -0.086302 1 Cs d 2 376 0.086296 0.091837 1 Cs d -2 - 375 0.085398 -0.080254 1 Cs d 2 371 0.080248 0.085400 1 Cs d -2 - 370 -0.040399 0.037966 1 Cs d 2 366 -0.037963 -0.040400 1 Cs d -2 - - Vector 97 Occ=0.000000D+00 E= 1.718139D-01 - MO Center= -1.1D-09, 5.1D-10, 2.1D-09, r^2= 3.2D-03 + 385 -0.801996 0.132850 1 Cs d 2 381 -0.132850 -0.801996 1 Cs d -2 + 390 0.616209 -0.102075 1 Cs d 2 386 0.102075 0.616209 1 Cs d -2 + 380 -0.124327 0.020595 1 Cs d 2 376 -0.020595 -0.124327 1 Cs d -2 + 375 -0.115613 0.019151 1 Cs d 2 371 -0.019151 -0.115613 1 Cs d -2 + 370 0.054693 -0.009060 1 Cs d 2 366 0.009060 0.054693 1 Cs d -2 + + Vector 97 Occ=0.000000D+00 E= 1.718138D-01 + MO Center= 2.5D-13, -9.8D-13, 1.5D-11, r^2= 1.7D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 382 -0.000277 0.814192 1 Cs d -1 384 -0.814143 0.000092 1 Cs d 1 - 387 0.000213 -0.625315 1 Cs d -1 389 0.625278 -0.000071 1 Cs d 1 - 377 -0.000042 0.125450 1 Cs d -1 379 -0.125443 0.000014 1 Cs d 1 - 372 -0.000039 0.116211 1 Cs d -1 374 -0.116204 0.000013 1 Cs d 1 - 367 0.000019 -0.055892 1 Cs d -1 369 0.055889 -0.000006 1 Cs d 1 - - Vector 98 Occ=0.000000D+00 E= 1.718721D-01 - MO Center= -5.6D-09, -3.8D-09, 7.2D-09, r^2= 1.5D-03 + 384 0.592610 -0.558285 1 Cs d 1 382 -0.558285 -0.592610 1 Cs d -1 + 389 -0.455136 0.428774 1 Cs d 1 387 0.428774 0.455136 1 Cs d -1 + 379 0.091309 -0.086020 1 Cs d 1 377 -0.086020 -0.091309 1 Cs d -1 + 374 0.084584 -0.079685 1 Cs d 1 372 -0.079685 -0.084584 1 Cs d -1 + 369 -0.040681 0.038325 1 Cs d 1 367 0.038325 0.040681 1 Cs d -1 + + Vector 98 Occ=0.000000D+00 E= 1.718722D-01 + MO Center= -2.6D-12, -4.9D-14, 1.5D-11, r^2= 1.5D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 383 -0.503148 -1.037632 1 Cs d 0 388 0.386267 0.796592 1 Cs d 0 - 378 -0.077058 -0.158916 1 Cs d 0 373 -0.071108 -0.146646 1 Cs d 0 - 368 0.034764 0.071693 1 Cs d 0 363 0.031104 0.064145 1 Cs d 0 - 358 0.018512 0.038176 1 Cs d 0 - - Vector 99 Occ=0.000000D+00 E= 1.719290D-01 - MO Center= 2.3D-09, -1.4D-08, 2.7D-10, r^2= 9.8D-04 + 383 -1.152762 -0.031263 1 Cs d 0 388 0.884977 0.024000 1 Cs d 0 + 378 -0.176549 -0.004788 1 Cs d 0 373 -0.162917 -0.004418 1 Cs d 0 + 368 0.079647 0.002160 1 Cs d 0 363 0.071263 0.001933 1 Cs d 0 + 358 0.042412 0.001150 1 Cs d 0 + + Vector 99 Occ=0.000000D+00 E= 1.719291D-01 + MO Center= -8.1D-13, -6.6D-13, -5.9D-13, r^2= 9.8D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 384 0.114654 0.808632 1 Cs d 1 382 -0.808635 0.114282 1 Cs d -1 - 389 -0.087984 -0.620538 1 Cs d 1 387 0.620540 -0.087699 1 Cs d -1 - 379 0.017455 0.123106 1 Cs d 1 377 -0.123107 0.017398 1 Cs d -1 - 374 0.016045 0.113162 1 Cs d 1 372 -0.113162 0.015992 1 Cs d -1 - 369 -0.007972 -0.056226 1 Cs d 1 367 0.056226 -0.007946 1 Cs d -1 - - Vector 100 Occ=0.000000D+00 E= 1.719845D-01 - MO Center= -2.4D-12, 4.5D-12, -7.4D-13, r^2= 1.9D-10 + 382 0.667613 -0.470409 1 Cs d -1 384 -0.470409 -0.667613 1 Cs d 1 + 387 -0.512320 0.360988 1 Cs d -1 389 0.360988 0.512320 1 Cs d 1 + 377 0.101637 -0.071615 1 Cs d -1 379 -0.071615 -0.101637 1 Cs d 1 + 372 0.093427 -0.065830 1 Cs d -1 374 -0.065830 -0.093427 1 Cs d 1 + 367 -0.046420 0.032708 1 Cs d -1 369 0.032708 0.046420 1 Cs d 1 + + Vector 100 Occ=0.000000D+00 E= 1.719846D-01 + MO Center= 3.0D-17, -2.3D-17, -2.4D-17, r^2= 9.7D-13 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 381 0.773167 -0.267043 1 Cs d -2 385 0.267076 0.773136 1 Cs d 2 - 386 -0.593087 0.204846 1 Cs d -2 390 -0.204871 -0.593064 1 Cs d 2 - 376 0.117012 -0.040414 1 Cs d -2 380 0.040419 0.117007 1 Cs d 2 - 371 0.107142 -0.037005 1 Cs d -2 375 0.037010 0.107137 1 Cs d 2 - 366 -0.054095 0.018684 1 Cs d -2 370 -0.018686 -0.054093 1 Cs d 2 - - Vector 101 Occ=0.000000D+00 E= 2.964381D-01 - MO Center= -3.1D-08, 7.4D-08, -2.5D-09, r^2= 4.0D+00 + 381 0.307739 -0.757879 1 Cs d -2 385 0.757879 0.307739 1 Cs d 2 + 386 -0.236063 0.581360 1 Cs d -2 390 -0.581360 -0.236063 1 Cs d 2 + 376 0.046573 -0.114698 1 Cs d -2 380 0.114698 0.046573 1 Cs d 2 + 371 0.042645 -0.105023 1 Cs d -2 375 0.105023 0.042645 1 Cs d 2 + 366 -0.021531 0.053025 1 Cs d -2 370 -0.053025 -0.021531 1 Cs d 2 + + Vector 101 Occ=0.000000D+00 E= 2.964382D-01 + MO Center= 3.8D-10, 7.2D-11, -3.5D-12, r^2= 4.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 200 -0.568765 0.528951 1 Cs f 3 194 0.528821 0.568801 1 Cs f -3 - 193 0.100432 -0.093402 1 Cs f 3 187 -0.093378 -0.100438 1 Cs f -3 - 186 -0.050336 0.046813 1 Cs f 3 180 0.046801 0.050339 1 Cs f -3 - + 194 -0.001673 -0.776680 1 Cs f -3 200 0.776680 -0.001673 1 Cs f 3 + 187 0.000295 0.137145 1 Cs f -3 193 -0.137145 0.000295 1 Cs f 3 + 180 -0.000148 -0.068737 1 Cs f -3 186 0.068737 -0.000148 1 Cs f 3 + Vector 102 Occ=0.000000D+00 E= 2.964853D-01 - MO Center= -9.6D-08, -4.2D-08, 5.0D-08, r^2= 4.0D+00 + MO Center= 2.5D-10, 4.7D-11, 5.1D-11, r^2= 4.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 195 -0.756597 0.175971 1 Cs f -2 199 0.175836 0.756481 1 Cs f 2 - 188 0.133724 -0.031102 1 Cs f -2 192 -0.031078 -0.133704 1 Cs f 2 - 181 -0.066956 0.015573 1 Cs f -2 185 0.015561 0.066946 1 Cs f 2 - - Vector 103 Occ=0.000000D+00 E= 2.965328D-01 - MO Center= 7.9D-09, 4.2D-09, 1.4D-07, r^2= 4.0D+00 + 199 -0.381710 0.676456 1 Cs f 2 195 -0.676456 -0.381710 1 Cs f -2 + 192 0.067465 -0.119560 1 Cs f 2 188 0.119560 0.067465 1 Cs f -2 + 185 -0.033780 0.059864 1 Cs f 2 181 -0.059864 -0.033780 1 Cs f -2 + + Vector 103 Occ=0.000000D+00 E= 2.965329D-01 + MO Center= 2.8D-10, 1.6D-11, 8.4D-11, r^2= 4.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 196 -0.597038 -0.497239 1 Cs f -1 198 0.497221 -0.596505 1 Cs f 1 - 189 0.105623 0.087967 1 Cs f -1 191 -0.087964 0.105528 1 Cs f 1 - 182 -0.052833 -0.044002 1 Cs f -1 184 0.044000 -0.052786 1 Cs f 1 - + 198 0.773452 -0.071753 1 Cs f 1 196 -0.071753 -0.773452 1 Cs f -1 + 191 -0.136832 0.012694 1 Cs f 1 189 0.012694 0.136832 1 Cs f -1 + 184 0.068444 -0.006350 1 Cs f 1 182 -0.006350 -0.068444 1 Cs f -1 + Vector 104 Occ=0.000000D+00 E= 2.965808D-01 - MO Center= -9.7D-09, -6.2D-08, 8.0D-08, r^2= 7.2D+00 + MO Center= 6.9D-11, -1.3D-10, 7.7D-11, r^2= 2.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 197 -1.044862 0.339429 1 Cs f 0 190 0.185024 -0.060106 1 Cs f 0 - 183 -0.092457 0.030035 1 Cs f 0 - - Vector 105 Occ=0.000000D+00 E= 2.966291D-01 - MO Center= -9.0D-09, 2.0D-09, 2.2D-08, r^2= 4.0D+00 + 197 -0.653649 0.883008 1 Cs f 0 190 0.115748 -0.156363 1 Cs f 0 + 183 -0.057840 0.078135 1 Cs f 0 + + Vector 105 Occ=0.000000D+00 E= 2.966292D-01 + MO Center= -1.7D-10, -2.0D-11, 8.4D-11, r^2= 4.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 198 0.025837 -0.776704 1 Cs f 1 196 0.776291 0.025494 1 Cs f -1 - 191 -0.004579 0.137671 1 Cs f 1 189 -0.137598 -0.004519 1 Cs f -1 - 184 0.002286 -0.068725 1 Cs f 1 182 0.068689 0.002256 1 Cs f -1 - - Vector 106 Occ=0.000000D+00 E= 2.966779D-01 - MO Center= -6.9D-08, 5.7D-08, -1.2D-09, r^2= 4.0D+00 + 196 -0.093999 0.771215 1 Cs f -1 198 0.771215 0.093999 1 Cs f 1 + 189 0.016661 -0.136698 1 Cs f -1 191 -0.136698 -0.016661 1 Cs f 1 + 182 -0.008317 0.068240 1 Cs f -1 184 0.068240 0.008317 1 Cs f 1 + + Vector 106 Occ=0.000000D+00 E= 2.966780D-01 + MO Center= -1.5D-10, -1.3D-10, 5.4D-11, r^2= 4.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 199 -0.589886 -0.505869 1 Cs f 2 195 -0.505698 0.589847 1 Cs f -2 - 192 0.104659 0.089752 1 Cs f 2 188 0.089722 -0.104652 1 Cs f -2 - 185 -0.052192 -0.044759 1 Cs f 2 181 -0.044744 0.052189 1 Cs f -2 - - Vector 107 Occ=0.000000D+00 E= 2.967272D-01 - MO Center= 2.3D-09, 1.0D-08, -1.4D-09, r^2= 4.0D+00 + 195 0.562996 0.535533 1 Cs f -2 199 -0.535533 0.562996 1 Cs f 2 + 188 -0.099888 -0.095016 1 Cs f -2 192 0.095016 -0.099888 1 Cs f 2 + 181 0.049813 0.047383 1 Cs f -2 185 -0.047383 0.049813 1 Cs f 2 + + Vector 107 Occ=0.000000D+00 E= 2.967273D-01 + MO Center= -2.2D-10, -2.0D-10, -5.7D-12, r^2= 4.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 194 -0.749530 0.205410 1 Cs f -3 200 0.205508 0.749438 1 Cs f 3 - 187 0.133114 -0.036480 1 Cs f -3 193 -0.036497 -0.133097 1 Cs f 3 - 180 -0.066314 0.018173 1 Cs f -3 186 0.018182 0.066306 1 Cs f 3 - + 200 0.777130 0.002944 1 Cs f 3 194 -0.002944 0.777130 1 Cs f -3 + 193 -0.138015 -0.000523 1 Cs f 3 187 0.000523 -0.138015 1 Cs f -3 + 186 0.068756 0.000260 1 Cs f 3 180 -0.000260 0.068756 1 Cs f -3 + Vector 108 Occ=0.000000D+00 E= 3.069870D-01 - MO Center= 3.4D-13, 1.6D-13, 2.6D-13, r^2= 2.0D-10 + MO Center= -2.4D-17, -9.7D-17, -6.4D-17, r^2= 3.0D-13 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 412 -0.036363 0.775259 1 Cs f -3 418 0.775215 0.036343 1 Cs f 3 - 405 0.006389 -0.136208 1 Cs f -3 411 -0.136200 -0.006385 1 Cs f 3 - 398 -0.003253 0.069360 1 Cs f -3 404 0.069356 0.003252 1 Cs f 3 - - Vector 109 Occ=0.000000D+00 E= 3.070325D-01 - MO Center= 4.9D-11, -4.1D-11, 2.3D-12, r^2= 4.9D-04 + 418 -0.299200 -0.716101 1 Cs f 3 412 0.716092 -0.299197 1 Cs f -3 + 411 0.052567 0.125814 1 Cs f 3 405 -0.125813 0.052567 1 Cs f -3 + 404 -0.026769 -0.064067 1 Cs f 3 398 0.064067 -0.026768 1 Cs f -3 + + Vector 109 Occ=0.000000D+00 E= 3.070326D-01 + MO Center= 2.0D-13, 1.5D-12, 2.4D-12, r^2= 4.9D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 417 -0.053225 -0.774304 1 Cs f 2 413 -0.774296 0.053220 1 Cs f -2 - 410 0.009360 0.136174 1 Cs f 2 406 0.136172 -0.009360 1 Cs f -2 - 403 -0.004762 -0.069270 1 Cs f 2 399 -0.069269 0.004761 1 Cs f -2 - - Vector 110 Occ=0.000000D+00 E= 3.070775D-01 - MO Center= 1.5D-09, -5.9D-10, -1.5D-10, r^2= 8.0D-04 + 413 0.274242 -0.726165 1 Cs f -2 417 0.725977 0.274187 1 Cs f 2 + 406 -0.048230 0.127708 1 Cs f -2 410 -0.127674 -0.048220 1 Cs f 2 + 399 0.024534 -0.064963 1 Cs f -2 403 0.064946 0.024529 1 Cs f 2 + + Vector 110 Occ=0.000000D+00 E= 3.070776D-01 + MO Center= 2.3D-13, 2.1D-12, 1.6D-12, r^2= 8.0D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 416 0.421612 0.651693 1 Cs f 1 414 -0.651579 0.421780 1 Cs f -1 - 409 -0.074219 -0.114722 1 Cs f 1 407 0.114701 -0.074249 1 Cs f -1 - 402 0.037715 0.058296 1 Cs f 1 400 -0.058286 0.037730 1 Cs f -1 - + 416 0.774439 -0.052038 1 Cs f 1 414 0.052027 0.774432 1 Cs f -1 + 409 -0.136329 0.009161 1 Cs f 1 407 -0.009159 -0.136328 1 Cs f -1 + 402 0.069276 -0.004655 1 Cs f 1 400 0.004654 0.069276 1 Cs f -1 + Vector 111 Occ=0.000000D+00 E= 3.071220D-01 - MO Center= 3.1D-10, -2.3D-10, 1.2D-11, r^2= 9.4D-04 + MO Center= 3.0D-13, 3.6D-12, 6.0D-13, r^2= 9.4D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 415 1.097181 -0.036411 1 Cs f 0 408 -0.193328 0.006416 1 Cs f 0 - 401 0.098140 -0.003257 1 Cs f 0 - - Vector 112 Occ=0.000000D+00 E= 3.071658D-01 - MO Center= -1.9D-10, -3.6D-10, 8.1D-11, r^2= 1.3D-03 + 415 0.087797 1.094269 1 Cs f 0 408 -0.015470 -0.192815 1 Cs f 0 + 401 0.007853 0.097879 1 Cs f 0 + + Vector 112 Occ=0.000000D+00 E= 3.071659D-01 + MO Center= 1.2D-12, 1.9D-12, 9.8D-12, r^2= 1.6D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 414 -0.425454 -0.649376 1 Cs f -1 416 0.649484 -0.425282 1 Cs f 1 - 407 0.075038 0.114532 1 Cs f -1 409 -0.114550 0.075008 1 Cs f 1 - 400 -0.038053 -0.058081 1 Cs f -1 402 0.058090 -0.038038 1 Cs f 1 - - Vector 113 Occ=0.000000D+00 E= 3.072091D-01 - MO Center= 1.0D-10, -1.6D-10, 9.5D-10, r^2= 7.6D-04 + 414 -0.305815 0.713568 1 Cs f -1 416 -0.713566 -0.305802 1 Cs f 1 + 407 0.053937 -0.125853 1 Cs f -1 409 0.125853 0.053935 1 Cs f 1 + 400 -0.027352 0.063822 1 Cs f -1 402 -0.063822 -0.027351 1 Cs f 1 + + Vector 113 Occ=0.000000D+00 E= 3.072092D-01 + MO Center= 1.6D-13, 4.3D-13, 6.4D-12, r^2= 7.6D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 413 0.678303 -0.377836 1 Cs f -2 417 -0.377836 -0.678293 1 Cs f 2 - 406 -0.119745 0.066702 1 Cs f -2 410 0.066702 0.119743 1 Cs f 2 - 399 0.060664 -0.033792 1 Cs f -2 403 -0.033792 -0.060663 1 Cs f 2 - + 417 0.667004 0.397626 1 Cs f 2 413 -0.397513 0.666844 1 Cs f -2 + 410 -0.117750 -0.070195 1 Cs f 2 406 0.070175 -0.117722 1 Cs f -2 + 403 0.059653 0.035561 1 Cs f 2 399 -0.035551 0.059639 1 Cs f -2 + Vector 114 Occ=0.000000D+00 E= 3.072519D-01 - MO Center= -2.2D-10, -7.5D-10, 4.2D-10, r^2= 4.5D-04 + MO Center= 1.3D-13, -1.6D-13, 4.8D-12, r^2= 4.4D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 418 0.705997 0.323456 1 Cs f 3 412 0.323454 -0.705948 1 Cs f -3 - 411 -0.124749 -0.057155 1 Cs f 3 405 -0.057154 0.124741 1 Cs f -3 - 404 0.063136 0.028926 1 Cs f 3 398 0.028926 -0.063132 1 Cs f -3 - - Vector 115 Occ=0.000000D+00 E= 3.765583D-01 - MO Center= 7.0D-09, 5.8D-10, -1.6D-07, r^2= 1.5D+01 + 412 0.692951 0.350495 1 Cs f -3 418 -0.350491 0.692942 1 Cs f 3 + 405 -0.122444 -0.061932 1 Cs f -3 411 0.061932 -0.122443 1 Cs f 3 + 398 0.061969 0.031344 1 Cs f -3 404 -0.031344 0.061969 1 Cs f 3 + + Vector 115 Occ=0.000000D+00 E= 3.765584D-01 + MO Center= 5.0D-09, -4.3D-09, -1.4D-10, r^2= 2.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 27 6.756018 0.000000 1 Cs s 28 -6.233739 -0.000000 1 Cs s - 29 3.825261 0.000000 1 Cs s 26 -3.726415 -0.000000 1 Cs s - 30 -1.769300 -0.000000 1 Cs s 25 0.622816 0.000000 1 Cs s - 23 0.561428 0.000000 1 Cs s 31 0.497050 0.000000 1 Cs s - 22 -0.245893 0.000000 1 Cs s 24 -0.145450 -0.000000 1 Cs s - + 27 2.597891 6.236565 1 Cs s 28 -2.397059 -5.754443 1 Cs s + 29 1.470927 3.531146 1 Cs s 26 -1.432918 -3.439901 1 Cs s + 30 -0.680349 -1.633263 1 Cs s 25 0.239491 0.574929 1 Cs s + 23 0.215886 0.518261 1 Cs s 31 0.191131 0.458833 1 Cs s + 22 -0.094553 -0.226987 1 Cs s 24 -0.055930 -0.134267 1 Cs s + Vector 116 Occ=0.000000D+00 E= 3.880094D-01 - MO Center= -8.5D-12, -8.7D-12, 3.9D-12, r^2= 1.1D-09 + MO Center= -4.3D-14, -6.9D-14, 4.5D-14, r^2= 1.3D-09 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 245 -3.572931 5.678258 1 Cs s 246 3.238071 -5.146082 1 Cs s - 244 1.992668 -3.166835 1 Cs s 247 -1.969546 3.130086 1 Cs s - 248 0.909034 -1.444673 1 Cs s 243 -0.328122 0.521466 1 Cs s - 241 -0.302686 0.481041 1 Cs s 249 -0.255340 0.405796 1 Cs s - 240 0.132291 -0.210243 1 Cs s 242 0.073102 -0.116176 1 Cs s - - Vector 117 Occ=0.000000D+00 E= 4.510706D-01 - MO Center= 1.1D-08, 1.1D-07, 2.7D-08, r^2= 3.2D+00 + 245 -3.565643 -5.682837 1 Cs s 246 3.231465 5.150232 1 Cs s + 244 1.988604 3.169390 1 Cs s 247 -1.965526 -3.132610 1 Cs s + 248 0.907177 1.445837 1 Cs s 243 -0.327453 -0.521886 1 Cs s + 241 -0.302068 -0.481429 1 Cs s 249 -0.254818 -0.406123 1 Cs s + 240 0.132021 0.210412 1 Cs s 242 0.072952 0.116270 1 Cs s + + Vector 117 Occ=0.000000D+00 E= 4.510707D-01 + MO Center= -6.1D-10, 7.1D-10, 1.0D-11, r^2= 3.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 163 -1.035483 0.131686 1 Cs d -2 167 -0.131682 -1.035480 1 Cs d 2 - 158 0.888314 -0.112970 1 Cs d -2 162 0.112967 0.888312 1 Cs d 2 - 168 0.445879 -0.056704 1 Cs d -2 172 0.056702 0.445878 1 Cs d 2 - 382 0.282395 -0.035931 1 Cs d -1 384 -0.035895 -0.282395 1 Cs d 1 - 377 -0.236881 0.030140 1 Cs d -1 379 0.030109 0.236881 1 Cs d 1 - + 167 -0.306785 0.997720 1 Cs d 2 163 0.997720 0.306785 1 Cs d -2 + 162 0.263183 -0.855919 1 Cs d 2 158 -0.855919 -0.263183 1 Cs d -2 + 172 0.132102 -0.429619 1 Cs d 2 168 -0.429619 -0.132102 1 Cs d -2 + 384 -0.083666 0.272096 1 Cs d 1 382 -0.272096 -0.083666 1 Cs d -1 + 379 0.070181 -0.228242 1 Cs d 1 377 0.228242 0.070181 1 Cs d -1 + Vector 118 Occ=0.000000D+00 E= 4.516056D-01 - MO Center= 8.5D-09, 6.3D-09, -1.6D-08, r^2= 2.9D+00 + MO Center= 6.6D-11, 3.6D-10, -2.6D-10, r^2= 2.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 164 0.980206 0.187392 1 Cs d -1 166 0.187387 -0.980187 1 Cs d 1 - 159 -0.842022 -0.160975 1 Cs d -1 161 -0.160970 0.842006 1 Cs d 1 - 383 0.111420 -0.582808 1 Cs d 0 378 -0.093597 0.489583 1 Cs d 0 - 169 -0.421923 -0.080662 1 Cs d -1 171 -0.080659 0.421915 1 Cs d 1 - 388 -0.047490 0.248407 1 Cs d 0 144 0.112925 0.021589 1 Cs d -1 - - Vector 119 Occ=0.000000D+00 E= 4.522342D-01 - MO Center= 7.6D-07, 2.0D-07, 3.4D-07, r^2= 5.1D+00 + 164 0.927539 -0.368199 1 Cs d -1 166 -0.368199 -0.927539 1 Cs d 1 + 159 -0.796780 0.316292 1 Cs d -1 161 0.316292 0.796780 1 Cs d 1 + 383 -0.218925 -0.551500 1 Cs d 0 378 0.183906 0.463283 1 Cs d 0 + 169 -0.399253 0.158489 1 Cs d -1 171 0.158489 0.399253 1 Cs d 1 + 388 0.093311 0.235063 1 Cs d 0 144 0.106858 -0.042419 1 Cs d -1 + + Vector 119 Occ=0.000000D+00 E= 4.522343D-01 + MO Center= -5.2D-10, 3.3D-10, 1.2D-10, r^2= 4.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 165 -1.325487 -0.000048 1 Cs d 0 160 1.140418 0.000041 1 Cs d 0 - 170 0.570303 0.000020 1 Cs d 0 382 0.000030 -0.543300 1 Cs d -1 - 384 0.543287 0.000009 1 Cs d 1 377 -0.000026 0.457166 1 Cs d -1 - 379 -0.457155 -0.000007 1 Cs d 1 387 -0.000013 0.231472 1 Cs d -1 - 389 -0.231467 -0.000004 1 Cs d 1 145 -0.152782 -0.000005 1 Cs d 0 - - Vector 120 Occ=0.000000D+00 E= 4.530393D-01 - MO Center= -2.4D-08, 3.2D-08, 3.4D-08, r^2= 2.1D+00 + 165 1.199291 -0.564463 1 Cs d 0 160 -1.031842 0.485651 1 Cs d 0 + 170 -0.516006 0.242865 1 Cs d 0 384 -0.491568 0.231363 1 Cs d 1 + 382 0.231363 0.491568 1 Cs d -1 379 0.413635 -0.194683 1 Cs d 1 + 377 -0.194683 -0.413635 1 Cs d -1 389 0.209432 -0.098572 1 Cs d 1 + 387 -0.098572 -0.209432 1 Cs d -1 145 0.138236 -0.065063 1 Cs d 0 + + Vector 120 Occ=0.000000D+00 E= 4.530394D-01 + MO Center= 2.1D-11, 9.6D-11, 2.3D-10, r^2= 2.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 166 -0.217628 0.811538 1 Cs d 1 164 0.811515 0.217625 1 Cs d -1 - 161 0.187618 -0.699629 1 Cs d 1 159 -0.699608 -0.187615 1 Cs d -1 - 381 0.662309 0.177612 1 Cs d -2 385 0.177610 -0.662309 1 Cs d 2 - 376 -0.558509 -0.149776 1 Cs d -2 380 -0.149774 0.558509 1 Cs d 2 - 171 0.093586 -0.348981 1 Cs d 1 169 -0.348971 -0.093584 1 Cs d -1 - + 166 0.036277 -0.839417 1 Cs d 1 164 -0.839417 -0.036277 1 Cs d -1 + 161 -0.031275 0.723663 1 Cs d 1 159 0.723663 0.031275 1 Cs d -1 + 385 -0.029607 0.685070 1 Cs d 2 381 -0.685070 -0.029607 1 Cs d -2 + 380 0.024967 -0.577704 1 Cs d 2 376 0.577704 0.024967 1 Cs d -2 + 171 -0.015600 0.360970 1 Cs d 1 169 0.360970 0.015600 1 Cs d -1 + Vector 121 Occ=0.000000D+00 E= 4.556757D-01 - MO Center= -3.7D-07, 1.2D-08, 4.0D-09, r^2= 3.4D+00 + MO Center= -6.2D-10, -4.5D-10, 2.8D-12, r^2= 3.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 167 0.894451 0.606072 1 Cs d 2 163 -0.606067 0.894450 1 Cs d -2 - 162 -0.776127 -0.525896 1 Cs d 2 158 0.525892 -0.776126 1 Cs d -2 - 172 -0.383956 -0.260165 1 Cs d 2 168 0.260163 -0.383955 1 Cs d -2 - 147 0.103369 0.070042 1 Cs d 2 143 -0.070041 0.103369 1 Cs d -2 - 132 -0.025662 -0.017388 1 Cs d 2 128 0.017388 -0.025662 1 Cs d -2 - - Vector 122 Occ=0.000000D+00 E= 4.571316D-01 - MO Center= -2.1D-08, -2.7D-08, -9.6D-09, r^2= 1.4D+00 + 163 1.058166 0.218280 1 Cs d -2 167 0.218280 -1.058166 1 Cs d 2 + 158 -0.918185 -0.189405 1 Cs d -2 162 -0.189405 0.918185 1 Cs d 2 + 168 -0.454233 -0.093700 1 Cs d -2 172 -0.093700 0.454233 1 Cs d 2 + 143 0.122289 0.025226 1 Cs d -2 147 0.025226 -0.122289 1 Cs d 2 + 128 -0.030359 -0.006262 1 Cs d -2 132 -0.006262 0.030359 1 Cs d 2 + + Vector 122 Occ=0.000000D+00 E= 4.571317D-01 + MO Center= -4.5D-10, -4.2D-10, -4.6D-10, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 385 0.276973 -0.799800 1 Cs d 2 381 0.799800 0.276970 1 Cs d -2 - 380 -0.236096 0.681762 1 Cs d 2 376 -0.681761 -0.236094 1 Cs d -2 - 166 0.222387 -0.642178 1 Cs d 1 164 -0.642178 -0.222387 1 Cs d -1 - 161 -0.193651 0.559200 1 Cs d 1 159 0.559199 0.193651 1 Cs d -1 - 390 -0.117632 0.339681 1 Cs d 2 386 -0.339681 -0.117631 1 Cs d -2 - - Vector 123 Occ=0.000000D+00 E= 4.579057D-01 - MO Center= -2.6D-07, -6.6D-08, -1.3D-07, r^2= 1.7D+00 + 385 -0.611284 0.585427 1 Cs d 2 381 -0.585427 -0.611284 1 Cs d -2 + 380 0.521068 -0.499027 1 Cs d 2 376 0.499027 0.521068 1 Cs d -2 + 164 0.470053 0.490814 1 Cs d -1 166 -0.490814 0.470053 1 Cs d 1 + 159 -0.409315 -0.427394 1 Cs d -1 161 0.427394 -0.409315 1 Cs d 1 + 390 0.259617 -0.248635 1 Cs d 2 386 0.248635 0.259617 1 Cs d -2 + + Vector 123 Occ=0.000000D+00 E= 4.579058D-01 + MO Center= -5.2D-11, 4.1D-11, -9.4D-11, r^2= 1.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 384 0.943979 -0.000027 1 Cs d 1 382 -0.000484 -0.943793 1 Cs d -1 - 379 -0.806277 0.000023 1 Cs d 1 377 0.000414 0.806118 1 Cs d -1 - 165 0.761246 -0.000206 1 Cs d 0 160 -0.664119 0.000180 1 Cs d 0 - 389 -0.400718 0.000012 1 Cs d 1 387 0.000205 0.400639 1 Cs d -1 - 170 -0.326293 0.000088 1 Cs d 0 364 0.107317 -0.000003 1 Cs d 1 - + 384 0.273510 -0.903391 1 Cs d 1 382 -0.903391 -0.273510 1 Cs d -1 + 379 -0.233612 0.771610 1 Cs d 1 377 0.771610 0.233612 1 Cs d -1 + 165 0.220586 -0.728586 1 Cs d 0 160 -0.192442 0.635626 1 Cs d 0 + 389 -0.116105 0.383489 1 Cs d 1 387 0.383489 0.116105 1 Cs d -1 + 170 -0.094550 0.312294 1 Cs d 0 364 0.031094 -0.102703 1 Cs d 1 + Vector 124 Occ=0.000000D+00 E= 4.585032D-01 - MO Center= -1.6D-09, 1.9D-08, -7.5D-10, r^2= 5.0D-01 + MO Center= 1.2D-10, 9.4D-11, -3.7D-10, r^2= 5.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 383 0.456331 1.345683 1 Cs d 0 378 -0.390365 -1.151156 1 Cs d 0 - 388 -0.193639 -0.571026 1 Cs d 0 166 -0.133469 -0.393588 1 Cs d 1 - 164 0.393588 -0.133469 1 Cs d -1 159 -0.343862 0.116607 1 Cs d -1 - 161 0.116607 0.343862 1 Cs d 1 171 0.057186 0.168637 1 Cs d 1 - 169 -0.168637 0.057186 1 Cs d -1 363 0.051905 0.153065 1 Cs d 0 - - Vector 125 Occ=0.000000D+00 E= 4.590067D-01 - MO Center= 7.0D-09, -6.4D-09, 1.8D-08, r^2= 2.3D-01 + 383 1.149131 0.835824 1 Cs d 0 378 -0.983017 -0.715000 1 Cs d 0 + 388 -0.487621 -0.354673 1 Cs d 0 166 -0.336101 -0.244464 1 Cs d 1 + 164 0.244464 -0.336101 1 Cs d -1 161 0.293638 0.213578 1 Cs d 1 + 159 -0.213578 0.293638 1 Cs d -1 171 0.144006 0.104743 1 Cs d 1 + 169 -0.104743 0.144006 1 Cs d -1 363 0.130708 0.095071 1 Cs d 0 + + Vector 125 Occ=0.000000D+00 E= 4.590068D-01 + MO Center= 2.0D-10, -4.4D-11, -8.3D-12, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 382 -0.973294 0.396137 1 Cs d -1 384 0.395716 0.973294 1 Cs d 1 - 377 0.833676 -0.339311 1 Cs d -1 379 -0.338951 -0.833676 1 Cs d 1 - 387 0.412876 -0.168043 1 Cs d -1 389 -0.167864 -0.412876 1 Cs d 1 - 163 -0.261142 0.106230 1 Cs d -2 167 -0.106229 -0.261141 1 Cs d 2 - 158 0.228424 -0.092921 1 Cs d -2 162 0.092920 0.228423 1 Cs d 2 - - Vector 126 Occ=0.000000D+00 E= 4.594494D-01 - MO Center= -2.7D-11, -6.0D-12, -2.8D-11, r^2= 1.0D-07 + 382 -1.047344 0.084440 1 Cs d -1 384 0.084440 1.047344 1 Cs d 1 + 377 0.897104 -0.072327 1 Cs d -1 379 -0.072327 -0.897104 1 Cs d 1 + 387 0.444288 -0.035820 1 Cs d -1 389 -0.035820 -0.444288 1 Cs d 1 + 163 -0.281009 0.022656 1 Cs d -2 167 -0.022656 -0.281009 1 Cs d 2 + 158 0.245802 -0.019817 1 Cs d -2 162 0.019817 0.245802 1 Cs d 2 + + Vector 126 Occ=0.000000D+00 E= 4.594495D-01 + MO Center= -1.7D-17, -5.3D-17, 2.9D-17, r^2= 1.6D-12 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 381 -0.064441 -1.086485 1 Cs d -2 385 1.086485 -0.064441 1 Cs d 2 - 376 0.055260 0.931686 1 Cs d -2 380 -0.931686 0.055259 1 Cs d 2 - 386 0.027329 0.460764 1 Cs d -2 390 -0.460764 0.027328 1 Cs d 2 - 361 -0.007336 -0.123681 1 Cs d -2 365 0.123681 -0.007336 1 Cs d 2 - 346 0.001821 0.030704 1 Cs d -2 350 -0.030704 0.001821 1 Cs d 2 - - Vector 127 Occ=0.000000D+00 E= 4.868718D-01 - MO Center= 6.3D-08, 1.4D-07, -4.3D-08, r^2= 4.1D+00 + 381 0.488500 -0.972610 1 Cs d -2 385 0.972610 0.488500 1 Cs d 2 + 376 -0.418900 0.834036 1 Cs d -2 380 -0.834036 -0.418900 1 Cs d 2 + 386 -0.207166 0.412471 1 Cs d -2 390 -0.412471 -0.207166 1 Cs d 2 + 361 0.055609 -0.110718 1 Cs d -2 365 0.110718 0.055609 1 Cs d 2 + 346 -0.013805 0.027486 1 Cs d -2 350 -0.027486 -0.013805 1 Cs d 2 + + Vector 127 Occ=0.000000D+00 E= 4.868719D-01 + MO Center= -7.8D-09, -1.5D-09, 3.1D-10, r^2= 4.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 86 1.775030 1.343206 1 Cs px 87 1.343205 -1.775030 1 Cs py - 89 -1.423776 -1.077404 1 Cs px 90 -1.077403 1.423776 1 Cs py - 306 -1.224838 -0.926863 1 Cs pz 309 0.980736 0.742145 1 Cs pz - 83 -0.965884 -0.730907 1 Cs px 84 -0.730906 0.965884 1 Cs py - 92 0.720880 0.545506 1 Cs px 93 0.545506 -0.720880 1 Cs py - + 86 2.218281 0.184831 1 Cs px 87 0.184831 -2.218281 1 Cs py + 89 -1.779314 -0.148256 1 Cs px 90 -0.148256 1.779314 1 Cs py + 306 -1.530697 -0.127541 1 Cs pz 309 1.225639 0.102123 1 Cs pz + 83 -1.207080 -0.100576 1 Cs px 84 -0.100576 1.207080 1 Cs py + 92 0.900895 0.075064 1 Cs px 93 0.075064 -0.900895 1 Cs py + Vector 128 Occ=0.000000D+00 E= 4.894823D-01 - MO Center= 2.6D-09, -2.1D-08, 1.4D-07, r^2= 5.4D+00 + MO Center= 9.2D-10, -8.5D-10, -6.0D-09, r^2= 5.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 88 -2.561263 -0.027126 1 Cs pz 91 2.048174 0.021692 1 Cs pz - 304 -1.686011 -0.017856 1 Cs px 305 0.017856 -1.686011 1 Cs py - 85 1.403521 0.014864 1 Cs pz 307 1.345760 0.014252 1 Cs px - 308 -0.014253 1.345760 1 Cs py 94 -1.035969 -0.010972 1 Cs pz - 301 0.906036 0.009596 1 Cs px 302 -0.009596 0.906036 1 Cs py - + 88 -2.556599 -0.156862 1 Cs pz 91 2.044445 0.125438 1 Cs pz + 305 0.103258 -1.682940 1 Cs py 304 -1.682940 -0.103258 1 Cs px + 85 1.400966 0.085957 1 Cs pz 308 -0.082420 1.343309 1 Cs py + 307 1.343309 0.082420 1 Cs px 94 -1.034083 -0.063447 1 Cs pz + 302 -0.055489 0.904386 1 Cs py 301 0.904386 0.055489 1 Cs px + Vector 129 Occ=0.000000D+00 E= 5.060062D-01 - MO Center= -1.7D-07, -2.8D-07, 1.3D-07, r^2= 4.9D+00 + MO Center= -2.8D-10, 6.0D-09, 2.9D-10, r^2= 4.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 86 -1.214788 2.192013 1 Cs px 87 -2.192012 -1.214784 1 Cs py - 89 0.953559 -1.720642 1 Cs px 90 1.720641 0.953557 1 Cs py - 83 0.694657 -1.253467 1 Cs px 84 1.253467 0.694655 1 Cs py - 92 -0.479368 0.864992 1 Cs px 93 -0.864992 -0.479367 1 Cs py - 95 0.147393 -0.265963 1 Cs px 96 0.265963 0.147393 1 Cs py - - Vector 130 Occ=0.000000D+00 E= 5.096093D-01 - MO Center= -9.0D-10, -5.2D-08, -8.1D-08, r^2= 4.6D+00 + 87 2.466829 -0.442016 1 Cs py 86 -0.442016 -2.466829 1 Cs px + 90 -1.936361 0.346965 1 Cs py 89 0.346965 1.936361 1 Cs px + 84 -1.410616 0.252760 1 Cs py 83 0.252760 1.410616 1 Cs px + 93 0.973438 -0.174424 1 Cs py 92 -0.174424 -0.973438 1 Cs px + 96 -0.299307 0.053631 1 Cs py 95 0.053631 0.299307 1 Cs px + + Vector 130 Occ=0.000000D+00 E= 5.096094D-01 + MO Center= 4.7D-10, 4.1D-10, 9.8D-09, r^2= 4.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 88 -2.418857 -0.236905 1 Cs pz 91 1.891330 0.185239 1 Cs pz - 305 -0.176923 1.806493 1 Cs py 304 1.806488 0.176936 1 Cs px - 308 0.137989 -1.408947 1 Cs py 307 -1.408944 -0.137999 1 Cs px - 85 1.395557 0.136682 1 Cs pz 302 0.100269 -1.023807 1 Cs py - 301 -1.023804 -0.100276 1 Cs px 94 -0.949597 -0.093005 1 Cs pz - - Vector 131 Occ=0.000000D+00 E= 5.122281D-01 - MO Center= -3.1D-07, -2.3D-08, 1.9D-08, r^2= 9.6D-01 + 88 2.426301 0.141602 1 Cs pz 91 -1.897150 -0.110720 1 Cs pz + 305 0.105754 -1.812051 1 Cs py 304 -1.812051 -0.105754 1 Cs px + 308 -0.082481 1.413283 1 Cs py 307 1.413283 0.082481 1 Cs px + 85 -1.399852 -0.081697 1 Cs pz 302 -0.059935 1.026957 1 Cs py + 301 1.026957 0.059935 1 Cs px 94 0.952519 0.055590 1 Cs pz + + Vector 131 Occ=0.000000D+00 E= 5.122282D-01 + MO Center= 2.5D-09, 9.6D-10, 1.8D-10, r^2= 9.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 306 -3.084936 0.701037 1 Cs pz 309 2.399149 -0.545195 1 Cs pz - 303 1.759913 -0.399932 1 Cs pz 312 -1.200936 0.272907 1 Cs pz - 87 0.245991 1.082479 1 Cs py 86 -1.082475 0.245984 1 Cs px - 90 -0.191806 -0.844039 1 Cs py 89 0.844037 -0.191801 1 Cs px - 84 -0.142834 -0.628540 1 Cs py 83 0.628538 -0.142831 1 Cs px - + 306 -2.908027 -1.245660 1 Cs pz 309 2.261567 0.968747 1 Cs pz + 303 1.658988 0.710631 1 Cs pz 312 -1.132067 -0.484923 1 Cs pz + 87 -0.437091 1.020400 1 Cs py 86 -1.020400 -0.437091 1 Cs px + 90 0.340812 -0.795635 1 Cs py 89 0.795635 0.340812 1 Cs px + 84 0.253796 -0.592494 1 Cs py 83 0.592494 0.253796 1 Cs px + Vector 132 Occ=0.000000D+00 E= 5.143922D-01 - MO Center= -9.0D-13, -4.8D-13, -8.9D-13, r^2= 1.0D-10 + MO Center= 3.2D-16, -1.8D-15, 4.3D-16, r^2= 1.4D-11 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 304 0.754371 -2.379249 1 Cs px 305 -2.379250 -0.754361 1 Cs py - 307 -0.585295 1.845992 1 Cs px 308 1.845993 0.585288 1 Cs py - 301 -0.432686 1.364672 1 Cs px 302 1.364672 0.432681 1 Cs py - 310 0.292773 -0.923391 1 Cs px 311 -0.923391 -0.292769 1 Cs py - 313 -0.089936 0.283655 1 Cs px 314 0.283655 0.089935 1 Cs py - - Vector 133 Occ=0.000000D+00 E= 7.477882D-01 - MO Center= -4.5D-10, 2.0D-07, -6.8D-10, r^2= 1.8D+00 + 304 -2.478430 0.295429 1 Cs px 305 0.295429 2.478430 1 Cs py + 307 1.922944 -0.229215 1 Cs px 308 -0.229215 -1.922944 1 Cs py + 301 1.421560 -0.169450 1 Cs px 302 -0.169450 -1.421560 1 Cs py + 310 -0.961883 0.114656 1 Cs px 311 0.114656 0.961883 1 Cs py + 313 0.295480 -0.035221 1 Cs px 314 -0.035221 -0.295480 1 Cs py + + Vector 133 Occ=0.000000D+00 E= 7.477883D-01 + MO Center= 3.8D-11, -2.9D-11, -1.5D-11, r^2= 1.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 193 0.767923 -0.380719 1 Cs f 3 187 -0.380714 -0.767922 1 Cs f -3 - 200 -0.443326 0.219791 1 Cs f 3 194 0.219789 0.443326 1 Cs f -3 - 179 0.124905 -0.061925 1 Cs f 3 173 -0.061924 -0.124904 1 Cs f -3 - - Vector 134 Occ=0.000000D+00 E= 7.478910D-01 - MO Center= 4.5D-08, 2.0D-08, -3.5D-08, r^2= 1.7D+00 + 193 -0.857116 0.001457 1 Cs f 3 187 0.001457 0.857116 1 Cs f -3 + 200 0.494818 -0.000841 1 Cs f 3 194 -0.000841 -0.494818 1 Cs f -3 + 179 -0.139412 0.000237 1 Cs f 3 173 0.000237 0.139412 1 Cs f -3 + + Vector 134 Occ=0.000000D+00 E= 7.478911D-01 + MO Center= 2.3D-11, -2.7D-11, -3.6D-12, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 192 -0.065992 -0.848459 1 Cs f 2 188 0.848457 -0.065992 1 Cs f -2 - 199 0.038091 0.489742 1 Cs f 2 195 -0.489741 0.038091 1 Cs f -2 - 178 -0.010734 -0.138002 1 Cs f 2 174 0.138001 -0.010734 1 Cs f -2 - 405 -0.101409 0.007888 1 Cs f -3 411 -0.007886 -0.101408 1 Cs f 3 - 412 0.058924 -0.004583 1 Cs f -3 418 0.004582 0.058923 1 Cs f 3 - + 192 -0.825352 -0.207435 1 Cs f 2 188 0.207435 -0.825352 1 Cs f -2 + 199 0.476404 0.119734 1 Cs f 2 195 -0.119734 0.476404 1 Cs f -2 + 178 -0.134243 -0.033739 1 Cs f 2 174 0.033739 -0.134243 1 Cs f -2 + 411 -0.098648 -0.024793 1 Cs f 3 405 -0.024793 0.098648 1 Cs f -3 + 418 0.057319 0.014406 1 Cs f 3 412 0.014406 -0.057319 1 Cs f -3 + Vector 135 Occ=0.000000D+00 E= 7.480016D-01 - MO Center= 4.5D-08, -2.0D-08, 2.5D-08, r^2= 1.7D+00 + MO Center= -1.1D-11, 6.9D-13, 3.8D-12, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 191 0.396501 0.746357 1 Cs f 1 189 0.746256 -0.396342 1 Cs f -1 - 198 -0.228826 -0.430733 1 Cs f 1 196 -0.430675 0.228735 1 Cs f -1 - 410 0.066967 0.126112 1 Cs f 2 406 -0.126096 0.066989 1 Cs f -2 - 177 0.064490 0.121393 1 Cs f 1 175 0.121376 -0.064464 1 Cs f -1 - 417 -0.038905 -0.073265 1 Cs f 2 413 0.073256 -0.038918 1 Cs f -2 - - Vector 136 Occ=0.000000D+00 E= 7.481219D-01 - MO Center= -8.7D-10, -2.8D-09, 8.3D-09, r^2= 9.8D-01 + 191 -0.338960 0.774100 1 Cs f 1 189 0.774100 0.338960 1 Cs f -1 + 198 0.195619 -0.446744 1 Cs f 1 196 -0.446744 -0.195619 1 Cs f -1 + 406 -0.130794 -0.057272 1 Cs f -2 410 -0.057271 0.130794 1 Cs f 2 + 177 -0.055131 0.125905 1 Cs f 1 175 0.125905 0.055131 1 Cs f -1 + 413 0.075985 0.033272 1 Cs f -2 417 0.033272 -0.075985 1 Cs f 2 + + Vector 136 Occ=0.000000D+00 E= 7.481220D-01 + MO Center= 4.6D-11, -1.6D-11, 1.1D-11, r^2= 2.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 190 0.642094 0.998593 1 Cs f 0 197 -0.370492 -0.576194 1 Cs f 0 - 176 0.104433 0.162415 1 Cs f 0 407 0.144971 -0.093217 1 Cs f -1 - 409 0.093216 0.144966 1 Cs f 1 414 -0.084205 0.054144 1 Cs f -1 - 416 -0.054144 -0.084203 1 Cs f 1 393 0.023659 -0.015213 1 Cs f -1 - 395 0.015213 0.023658 1 Cs f 1 - - Vector 137 Occ=0.000000D+00 E= 7.482552D-01 - MO Center= -5.2D-08, -5.9D-08, -8.2D-08, r^2= 1.7D+00 + 190 1.109847 0.421558 1 Cs f 0 197 -0.640388 -0.243241 1 Cs f 0 + 176 0.180510 0.068564 1 Cs f 0 407 0.061199 -0.161121 1 Cs f -1 + 409 0.161121 0.061199 1 Cs f 1 414 -0.035547 0.093586 1 Cs f -1 + 416 -0.093586 -0.035547 1 Cs f 1 393 0.009988 -0.026294 1 Cs f -1 + 395 0.026294 0.009988 1 Cs f 1 + + Vector 137 Occ=0.000000D+00 E= 7.482553D-01 + MO Center= 7.8D-12, -8.9D-12, -1.2D-11, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 189 -0.406688 0.729150 1 Cs f -1 191 0.729063 0.406524 1 Cs f 1 - 196 0.234612 -0.420636 1 Cs f -1 198 -0.420586 -0.234518 1 Cs f 1 - 408 -0.239007 -0.133311 1 Cs f 0 415 0.138797 0.077417 1 Cs f 0 - 175 -0.066144 0.118589 1 Cs f -1 177 0.118575 0.066117 1 Cs f 1 - 394 -0.039004 -0.021755 1 Cs f 0 - + 189 -0.825806 -0.122351 1 Cs f -1 191 -0.122351 0.825806 1 Cs f 1 + 196 0.476396 0.070583 1 Cs f -1 198 0.070583 -0.476396 1 Cs f 1 + 408 0.040108 -0.270710 1 Cs f 0 415 -0.023292 0.157208 1 Cs f 0 + 175 -0.134309 -0.019899 1 Cs f -1 177 -0.019899 0.134309 1 Cs f 1 + 394 0.006545 -0.044178 1 Cs f 0 + Vector 138 Occ=0.000000D+00 E= 7.484066D-01 - MO Center= 3.8D-08, -6.6D-09, -8.3D-09, r^2= 1.7D+00 + MO Center= 6.4D-11, -4.3D-14, -2.2D-12, r^2= 1.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 188 0.821679 -0.132343 1 Cs f -2 192 0.132342 0.821677 1 Cs f 2 - 195 -0.473903 0.076329 1 Cs f -2 199 -0.076328 -0.473902 1 Cs f 2 - 409 -0.032445 -0.201464 1 Cs f 1 407 0.201462 -0.032450 1 Cs f -1 - 174 0.133635 -0.021524 1 Cs f -2 178 0.021524 0.133635 1 Cs f 2 - 416 0.018837 0.116968 1 Cs f 1 414 -0.116967 0.018840 1 Cs f -1 - - Vector 139 Occ=0.000000D+00 E= 7.485858D-01 - MO Center= 1.8D-07, -6.1D-09, 1.0D-09, r^2= 1.7D+00 + 188 -0.711162 -0.432331 1 Cs f -2 192 0.432331 -0.711162 1 Cs f 2 + 195 0.410163 0.249347 1 Cs f -2 199 -0.249347 0.410163 1 Cs f 2 + 407 -0.174382 -0.106011 1 Cs f -1 409 -0.106011 0.174382 1 Cs f 1 + 174 -0.115661 -0.070313 1 Cs f -2 178 0.070313 -0.115661 1 Cs f 2 + 414 0.101244 0.061549 1 Cs f -1 416 0.061549 -0.101244 1 Cs f 1 + + Vector 139 Occ=0.000000D+00 E= 7.485859D-01 + MO Center= 9.5D-11, -6.0D-12, 1.1D-11, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 187 0.781587 0.294258 1 Cs f -3 193 0.294252 -0.781584 1 Cs f 3 - 194 -0.450654 -0.169666 1 Cs f -3 200 -0.169663 0.450652 1 Cs f 3 - 406 0.179544 0.067593 1 Cs f -2 410 -0.067589 0.179545 1 Cs f 2 - 173 0.127111 0.047856 1 Cs f -3 179 0.047855 -0.127110 1 Cs f 3 - 413 -0.104213 -0.039233 1 Cs f -2 417 0.039231 -0.104213 1 Cs f 2 - - Vector 140 Occ=0.000000D+00 E= 7.500211D-01 - MO Center= 5.2D-12, 6.1D-13, -5.9D-12, r^2= 2.8D-08 + 187 0.013322 -0.835034 1 Cs f -3 193 -0.835034 -0.013322 1 Cs f 3 + 194 -0.007681 0.481471 1 Cs f -3 200 0.481471 0.007681 1 Cs f 3 + 406 0.003060 -0.191830 1 Cs f -2 410 0.191830 0.003060 1 Cs f 2 + 173 0.002167 -0.135803 1 Cs f -3 179 -0.135803 -0.002167 1 Cs f 3 + 413 -0.001776 0.111344 1 Cs f -2 417 -0.111344 -0.001776 1 Cs f 2 + + Vector 140 Occ=0.000000D+00 E= 7.500212D-01 + MO Center= -5.1D-17, 6.9D-18, 2.5D-18, r^2= 2.9D-13 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 411 -0.719125 -0.463206 1 Cs f 3 405 0.463195 -0.719115 1 Cs f -3 - 418 0.416488 0.268270 1 Cs f 3 412 -0.268264 0.416482 1 Cs f -3 - 397 -0.117308 -0.075561 1 Cs f 3 391 0.075559 -0.117306 1 Cs f -3 - - Vector 141 Occ=0.000000D+00 E= 7.502563D-01 - MO Center= -1.8D-08, -7.2D-09, 5.6D-09, r^2= 8.8D-02 + 411 0.797731 -0.308730 1 Cs f 3 405 0.308729 0.797730 1 Cs f -3 + 418 -0.462014 0.178804 1 Cs f 3 412 -0.178804 -0.462013 1 Cs f -3 + 397 0.130130 -0.050362 1 Cs f 3 391 0.050362 0.130130 1 Cs f -3 + + Vector 141 Occ=0.000000D+00 E= 7.502565D-01 + MO Center= 3.5D-12, -5.2D-12, -2.1D-11, r^2= 8.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 406 -0.554820 -0.622155 1 Cs f -2 410 0.622135 -0.554740 1 Cs f 2 - 413 0.321214 0.360198 1 Cs f -2 417 -0.360186 0.321168 1 Cs f 2 - 193 0.143367 -0.127836 1 Cs f 3 187 0.127833 0.143361 1 Cs f -3 - 392 -0.090500 -0.101484 1 Cs f -2 396 0.101481 -0.090487 1 Cs f 2 - 200 -0.082450 0.073518 1 Cs f 3 194 -0.073516 -0.082446 1 Cs f -3 - - Vector 142 Occ=0.000000D+00 E= 7.504387D-01 - MO Center= 1.0D-08, -2.0D-08, 1.8D-08, r^2= 9.9D-02 + 406 -0.062203 -0.831250 1 Cs f -2 410 0.831247 -0.062201 1 Cs f 2 + 413 0.036012 0.481254 1 Cs f -2 417 -0.481252 0.036011 1 Cs f 2 + 187 0.014334 0.191554 1 Cs f -3 193 0.191554 -0.014334 1 Cs f 3 + 392 -0.010146 -0.135591 1 Cs f -2 396 0.135590 -0.010146 1 Cs f 2 + 194 -0.008243 -0.110161 1 Cs f -3 200 -0.110161 0.008243 1 Cs f 3 + + Vector 142 Occ=0.000000D+00 E= 7.504390D-01 + MO Center= -2.1D-12, 1.0D-12, 1.6D-12, r^2= 9.9D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 407 -0.809307 0.187566 1 Cs f -1 409 0.188087 0.808956 1 Cs f 1 - 414 0.468420 -0.108562 1 Cs f -1 416 -0.108863 -0.468217 1 Cs f 1 - 188 0.199004 -0.046196 1 Cs f -2 192 0.046197 0.199002 1 Cs f 2 - 393 -0.132006 0.030594 1 Cs f -1 395 0.030679 0.131949 1 Cs f 1 - 195 -0.114413 0.026560 1 Cs f -2 199 -0.026560 -0.114413 1 Cs f 2 - - Vector 143 Occ=0.000000D+00 E= 7.505936D-01 - MO Center= 1.4D-08, -2.4D-08, 5.2D-09, r^2= 8.9D-02 + 407 -0.210236 0.803600 1 Cs f -1 409 0.803594 0.210235 1 Cs f 1 + 414 0.121683 -0.465117 1 Cs f -1 416 -0.465113 -0.121682 1 Cs f 1 + 192 0.197660 0.051711 1 Cs f 2 188 0.051711 -0.197660 1 Cs f -2 + 393 -0.034292 0.131075 1 Cs f -1 395 0.131074 0.034291 1 Cs f 1 + 199 -0.113641 -0.029730 1 Cs f 2 195 -0.029730 0.113641 1 Cs f -2 + + Vector 143 Occ=0.000000D+00 E= 7.505935D-01 + MO Center= 2.8D-12, -8.8D-12, 1.5D-11, r^2= 8.9D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 408 -0.189039 1.162979 1 Cs f 0 415 0.109388 -0.672964 1 Cs f 0 - 189 -0.191230 -0.031052 1 Cs f -1 191 -0.031084 0.191207 1 Cs f 1 - 394 -0.030833 0.189686 1 Cs f 0 196 0.109918 0.017848 1 Cs f -1 - 198 0.017867 -0.109905 1 Cs f 1 175 -0.031089 -0.005048 1 Cs f -1 - 177 -0.005054 0.031086 1 Cs f 1 - - Vector 144 Occ=0.000000D+00 E= 7.507301D-01 - MO Center= 1.3D-10, 2.3D-08, 3.0D-08, r^2= 9.7D-02 + 408 0.318846 -1.134284 1 Cs f 0 415 -0.184502 0.656360 1 Cs f 0 + 191 0.052423 -0.186494 1 Cs f 1 189 0.186494 0.052423 1 Cs f -1 + 394 0.052005 -0.185006 1 Cs f 0 198 -0.030133 0.107195 1 Cs f 1 + 196 -0.107195 -0.030132 1 Cs f -1 177 0.008523 -0.030319 1 Cs f 1 + 175 0.030319 0.008523 1 Cs f -1 + + Vector 144 Occ=0.000000D+00 E= 7.507299D-01 + MO Center= -9.4D-13, -5.9D-12, -1.2D-13, r^2= 1.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 409 -0.693243 0.470570 1 Cs f 1 407 0.469965 0.693383 1 Cs f -1 - 416 0.401065 -0.272242 1 Cs f 1 414 -0.271891 -0.401147 1 Cs f -1 - 190 0.201927 -0.136963 1 Cs f 0 197 -0.116042 0.078709 1 Cs f 0 - 395 -0.113067 0.076749 1 Cs f 1 393 0.076650 0.113090 1 Cs f -1 - 176 0.032828 -0.022266 1 Cs f 0 - + 409 0.812068 0.205882 1 Cs f 1 407 0.205879 -0.812062 1 Cs f -1 + 416 -0.469810 -0.119110 1 Cs f 1 414 -0.119108 0.469806 1 Cs f -1 + 190 -0.236512 -0.059962 1 Cs f 0 197 0.135917 0.034459 1 Cs f 0 + 395 0.132447 0.033579 1 Cs f 1 393 0.033579 -0.132446 1 Cs f -1 + 176 -0.038450 -0.009748 1 Cs f 0 + Vector 145 Occ=0.000000D+00 E= 7.508532D-01 - MO Center= 3.4D-09, -2.7D-09, 6.7D-09, r^2= 4.9D-02 + MO Center= 6.0D-13, -8.3D-13, -1.1D-12, r^2= 4.9D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 410 -0.239697 0.808528 1 Cs f 2 406 -0.808476 -0.239639 1 Cs f -2 - 417 0.138647 -0.467674 1 Cs f 2 413 0.467644 0.138613 1 Cs f -2 - 189 -0.137053 -0.040620 1 Cs f -1 191 0.040615 -0.137019 1 Cs f 1 - 396 -0.039093 0.131866 1 Cs f 2 392 -0.131857 -0.039083 1 Cs f -2 - 196 0.078745 0.023339 1 Cs f -1 198 -0.023335 0.078726 1 Cs f 1 - - Vector 146 Occ=0.000000D+00 E= 7.509666D-01 - MO Center= -2.6D-09, -6.4D-09, 1.1D-08, r^2= 2.5D-02 + 410 -0.741522 0.401579 1 Cs f 2 406 -0.401579 -0.741518 1 Cs f -2 + 417 0.428916 -0.232284 1 Cs f 2 413 0.232284 0.428914 1 Cs f -2 + 189 -0.068062 -0.125678 1 Cs f -1 191 0.125678 -0.068062 1 Cs f 1 + 396 -0.120937 0.065495 1 Cs f 2 392 -0.065495 -0.120937 1 Cs f -2 + 196 0.039106 0.072210 1 Cs f -1 198 -0.072209 0.039106 1 Cs f 1 + + Vector 146 Occ=0.000000D+00 E= 7.509667D-01 + MO Center= -1.0D-12, 1.4D-12, -1.0D-12, r^2= 2.5D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 405 -0.614872 0.585719 1 Cs f -3 411 -0.585707 -0.614864 1 Cs f 3 - 412 0.355597 -0.338737 1 Cs f -3 418 0.338730 0.355592 1 Cs f 3 - 391 -0.100279 0.095524 1 Cs f -3 397 -0.095522 -0.100277 1 Cs f 3 - 188 -0.073719 0.070223 1 Cs f -2 192 0.070222 0.073715 1 Cs f 2 - 195 0.042349 -0.040340 1 Cs f -2 199 -0.040340 -0.042347 1 Cs f 2 - - Vector 147 Occ=0.000000D+00 E= 1.193870D+00 - MO Center= -1.6D-09, -4.5D-09, -5.8D-14, r^2= 1.4D+00 + 405 0.054426 -0.847443 1 Cs f -3 411 0.847443 0.054426 1 Cs f 3 + 412 -0.031476 0.490099 1 Cs f -3 418 -0.490098 -0.031476 1 Cs f 3 + 391 0.008876 -0.138208 1 Cs f -3 397 0.138208 0.008876 1 Cs f 3 + 188 0.006525 -0.101602 1 Cs f -2 192 -0.101602 -0.006525 1 Cs f 2 + 195 -0.003748 0.058366 1 Cs f -2 199 0.058366 0.003749 1 Cs f 2 + + Vector 147 Occ=0.000000D+00 E= 1.193871D+00 + MO Center= 5.2D-11, 1.7D-11, 5.6D-20, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 218 -0.176416 0.682962 1 Cs g 4 210 -0.682961 -0.176416 1 Cs g -4 - + 218 -0.702497 -0.063699 1 Cs g 4 210 0.063699 -0.702497 1 Cs g -4 + Vector 148 Occ=0.000000D+00 E= 1.193932D+00 - MO Center= -1.7D-09, 1.9D-08, -2.0D-09, r^2= 1.4D+00 + MO Center= 3.9D-11, 1.3D-11, 1.6D-11, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 217 -0.696842 -0.100958 1 Cs g 3 211 -0.100958 0.696841 1 Cs g -3 - 428 0.006047 -0.041737 1 Cs g -4 436 -0.041737 -0.006046 1 Cs g 4 - + 211 0.000000 0.704119 1 Cs g -3 217 -0.704116 0.000001 1 Cs g 3 + 428 -0.000000 -0.042161 1 Cs g -4 436 -0.042155 -0.000000 1 Cs g 4 + Vector 149 Occ=0.000000D+00 E= 1.193996D+00 - MO Center= -2.4D-08, 7.8D-09, -2.6D-09, r^2= 1.4D+00 + MO Center= 2.8D-11, 1.1D-11, 2.6D-11, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 212 -0.644377 -0.281016 1 Cs g -2 216 -0.281016 0.644376 1 Cs g 2 - 435 -0.023198 0.053192 1 Cs g 3 429 0.053192 0.023198 1 Cs g -3 - + 212 -0.575149 -0.404221 1 Cs g -2 216 -0.404221 0.575149 1 Cs g 2 + 435 -0.033368 0.047478 1 Cs g 3 429 0.047478 0.033368 1 Cs g -3 + Vector 150 Occ=0.000000D+00 E= 1.194062D+00 - MO Center= 2.3D-09, -3.0D-09, 1.6D-10, r^2= 1.4D+00 + MO Center= 3.7D-11, 1.0D-12, 3.1D-11, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 215 -0.381048 -0.589618 1 Cs g 1 213 -0.589618 0.381048 1 Cs g -1 - 434 -0.037254 -0.057645 1 Cs g 2 430 0.057645 -0.037253 1 Cs g -2 - + 213 0.050644 -0.700202 1 Cs g -1 215 0.700200 0.050643 1 Cs g 1 + 434 0.068472 0.004952 1 Cs g 2 430 -0.004951 0.068455 1 Cs g -2 + Vector 151 Occ=0.000000D+00 E= 1.194131D+00 - MO Center= 3.9D-09, 3.8D-08, -2.0D-09, r^2= 2.8D+00 + MO Center= 1.7D-11, 1.9D-11, 3.0D-11, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 214 0.974875 -0.182403 1 Cs g 0 433 0.074416 -0.013925 1 Cs g 1 - 431 -0.013923 -0.074415 1 Cs g -1 - + 214 -0.680651 -0.721365 1 Cs g 0 431 -0.055064 0.051956 1 Cs g -1 + 433 -0.051955 -0.055063 1 Cs g 1 + Vector 152 Occ=0.000000D+00 E= 1.194204D+00 - MO Center= 1.1D-09, -4.1D-10, 1.3D-09, r^2= 1.4D+00 + MO Center= 1.5D-11, 1.8D-12, 2.8D-11, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 213 -0.642988 -0.278926 1 Cs g -1 215 -0.278926 0.642988 1 Cs g 1 - 432 0.044756 -0.103173 1 Cs g 0 - + 215 0.700865 0.004783 1 Cs g 1 213 -0.004784 0.700864 1 Cs g -1 + 432 -0.112456 -0.000767 1 Cs g 0 + Vector 153 Occ=0.000000D+00 E= 1.194280D+00 - MO Center= -1.8D-08, -1.0D-08, -6.4D-10, r^2= 1.4D+00 + MO Center= 8.9D-12, 1.8D-11, 2.4D-11, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 216 0.224393 -0.663979 1 Cs g 2 212 -0.663979 -0.224393 1 Cs g -2 - 433 -0.025486 0.075416 1 Cs g 1 431 -0.075415 -0.025487 1 Cs g -1 - + 216 0.667002 -0.215243 1 Cs g 2 212 -0.215243 -0.667001 1 Cs g -2 + 431 -0.024447 -0.075758 1 Cs g -1 433 -0.075757 0.024447 1 Cs g 1 + Vector 154 Occ=0.000000D+00 E= 1.194361D+00 - MO Center= -6.6D-09, 2.1D-08, -2.9D-09, r^2= 1.4D+00 + MO Center= 1.0D-11, 2.5D-11, 1.3D-11, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 211 -0.013562 -0.701302 1 Cs g -3 217 -0.701301 0.013562 1 Cs g 3 - 434 0.074477 -0.001440 1 Cs g 2 430 -0.001440 -0.074477 1 Cs g -2 - + 217 0.608000 0.349778 1 Cs g 3 211 -0.349776 0.607997 1 Cs g -3 + 434 -0.064583 -0.037154 1 Cs g 2 430 -0.037147 0.064570 1 Cs g -2 + Vector 155 Occ=0.000000D+00 E= 1.194447D+00 - MO Center= 2.2D-09, -9.9D-10, -1.4D-14, r^2= 1.4D+00 + MO Center= 1.4D-11, 3.2D-11, 1.0D-18, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 210 -0.697949 0.082489 1 Cs g -4 218 -0.082489 -0.697949 1 Cs g 4 - 435 0.007068 0.059753 1 Cs g 3 429 -0.059739 0.007055 1 Cs g -3 - - Vector 156 Occ=0.000000D+00 E= 1.196820D+00 - MO Center= -1.2D-13, 2.7D-14, -4.8D-14, r^2= 6.1D-10 + 210 -0.572114 0.408194 1 Cs g -4 218 -0.408194 -0.572114 1 Cs g 4 + 435 0.034942 0.048975 1 Cs g 3 429 -0.048974 0.034942 1 Cs g -3 + + Vector 156 Occ=0.000000D+00 E= 1.196821D+00 + MO Center= 2.6D-18, 2.7D-16, -2.9D-15, r^2= 1.2D-08 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 436 -0.070153 -0.701872 1 Cs g 4 428 -0.701866 0.070156 1 Cs g -4 - + 428 0.000000 0.706256 1 Cs g -4 436 -0.704476 0.000000 1 Cs g 4 + Vector 157 Occ=0.000000D+00 E= 1.196912D+00 - MO Center= 1.1D-09, -2.7D-10, 7.7D-14, r^2= 1.0D-02 + MO Center= 5.6D-13, -2.3D-13, 5.6D-17, r^2= 1.0D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 429 -0.476843 -0.516279 1 Cs g -3 435 -0.516379 0.476732 1 Cs g 3 - 210 0.040815 0.044200 1 Cs g -4 218 -0.044199 0.040814 1 Cs g 4 - + 435 0.019531 -0.702533 1 Cs g 3 429 0.702517 0.019531 1 Cs g -3 + 210 -0.060138 -0.001672 1 Cs g -4 218 0.001672 -0.060138 1 Cs g 4 + Vector 158 Occ=0.000000D+00 E= 1.196997D+00 - MO Center= -2.6D-09, -9.7D-10, 2.0D-10, r^2= 1.6D-02 + MO Center= 6.8D-13, -4.2D-13, 4.0D-13, r^2= 1.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 434 -0.147174 0.685810 1 Cs g 2 430 0.685806 0.147177 1 Cs g -2 - 211 -0.072832 -0.015630 1 Cs g -3 217 -0.015629 0.072832 1 Cs g 3 - + 434 -0.692723 0.114983 1 Cs g 2 430 0.114716 0.691185 1 Cs g -2 + 211 -0.012199 -0.073495 1 Cs g -3 217 -0.073494 0.012199 1 Cs g 3 + Vector 159 Occ=0.000000D+00 E= 1.197077D+00 - MO Center= 1.6D-10, -1.7D-10, -1.7D-10, r^2= 1.8D-02 + MO Center= 6.9D-13, -4.5D-13, 9.0D-13, r^2= 1.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 433 -0.558277 0.423720 1 Cs g 1 431 -0.423708 -0.558273 1 Cs g -1 - 216 -0.063430 0.048103 1 Cs g 2 212 0.048150 0.063389 1 Cs g -2 - + 431 -0.699280 -0.048419 1 Cs g -1 433 -0.048389 0.699092 1 Cs g 1 + 212 0.079415 0.005498 1 Cs g -2 216 -0.005498 0.079413 1 Cs g 2 + Vector 160 Occ=0.000000D+00 E= 1.197152D+00 - MO Center= 1.2D-09, -3.7D-10, 1.8D-09, r^2= 1.8D-02 + MO Center= 1.2D-12, 7.2D-15, 3.7D-12, r^2= 1.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 432 0.970542 0.201204 1 Cs g 0 213 -0.016143 0.077867 1 Cs g -1 - 215 0.077866 0.016142 1 Cs g 1 - + 432 -0.991152 0.007294 1 Cs g 0 213 -0.000590 -0.079526 1 Cs g -1 + 215 -0.079510 0.000581 1 Cs g 1 + Vector 161 Occ=0.000000D+00 E= 1.197223D+00 - MO Center= -7.4D-11, 1.1D-11, 7.4D-11, r^2= 1.2D-03 + MO Center= 8.4D-14, 4.6D-14, 2.5D-14, r^2= 4.0D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 431 -0.688769 -0.131949 1 Cs g -1 433 0.131941 -0.688761 1 Cs g 1 - 214 -0.020144 0.105152 1 Cs g 0 - + 433 -0.077364 0.697106 1 Cs g 1 431 0.696916 0.077360 1 Cs g -1 + 214 0.011811 -0.106410 1 Cs g 0 + Vector 162 Occ=0.000000D+00 E= 1.197291D+00 - MO Center= -7.1D-10, 9.8D-10, 2.0D-09, r^2= 1.4D-02 + MO Center= 6.0D-13, -2.5D-13, 1.4D-12, r^2= 1.4D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 430 0.596303 -0.370395 1 Cs g -2 434 -0.370396 -0.596299 1 Cs g 2 - 213 0.058299 -0.036213 1 Cs g -1 215 0.036212 0.058298 1 Cs g 1 - + 430 0.096750 -0.696107 1 Cs g -2 434 -0.694561 -0.096524 1 Cs g 2 + 215 0.067996 0.009455 1 Cs g 1 213 0.009443 -0.067980 1 Cs g -1 + Vector 163 Occ=0.000000D+00 E= 1.197356D+00 - MO Center= 3.5D-09, 2.6D-09, 1.5D-09, r^2= 9.7D-03 + MO Center= 3.1D-13, -1.5D-15, 1.1D-12, r^2= 9.7D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 435 -0.470420 -0.522194 1 Cs g 3 429 -0.522094 0.470530 1 Cs g -3 - 212 -0.043077 0.038872 1 Cs g -2 216 0.038804 0.043128 1 Cs g 2 - + 429 -0.702517 -0.025553 1 Cs g -3 435 0.025551 -0.702502 1 Cs g 3 + 216 -0.002109 0.057993 1 Cs g 2 212 -0.057991 -0.002109 1 Cs g -2 + Vector 164 Occ=0.000000D+00 E= 1.197419D+00 - MO Center= -3.2D-10, -9.8D-11, -1.9D-10, r^2= 5.1D-03 + MO Center= 1.4D-13, 1.6D-14, 6.3D-13, r^2= 5.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 428 -0.623120 -0.327652 1 Cs g -4 436 -0.327653 0.623119 1 Cs g 4 - 217 0.019625 -0.037322 1 Cs g 3 211 -0.037322 -0.019625 1 Cs g -3 - + 436 -0.704995 -0.000000 1 Cs g 4 428 -0.000000 -0.703212 1 Cs g -4 + 211 -0.000000 -0.042160 1 Cs g -3 217 0.042154 0.000001 1 Cs g 3 + Vector 165 Occ=0.000000D+00 E= 1.501921D+00 - MO Center= 7.9D-08, 1.5D-08, -2.8D-07, r^2= 4.7D+00 + MO Center= -6.8D-09, 2.3D-10, -5.8D-10, r^2= 2.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 26 7.556003 0.000000 1 Cs s 25 -6.847604 -0.000000 1 Cs s - 27 -5.655011 -0.000000 1 Cs s 28 3.412455 0.000000 1 Cs s - 24 3.406369 -0.000000 1 Cs s 29 -1.848352 -0.000000 1 Cs s - 30 0.846787 0.000000 1 Cs s 21 -0.718356 0.000000 1 Cs s - 23 -0.605231 0.000000 1 Cs s 22 0.432408 -0.000000 1 Cs s - + 26 -5.417058 5.267700 1 Cs s 25 4.909192 -4.773837 1 Cs s + 27 4.054197 -3.942416 1 Cs s 28 -2.446461 2.379008 1 Cs s + 24 -2.442098 2.374765 1 Cs s 29 1.325123 -1.288587 1 Cs s + 30 -0.607080 0.590342 1 Cs s 21 0.515005 -0.500805 1 Cs s + 23 0.433903 -0.421939 1 Cs s 22 -0.310002 0.301455 1 Cs s + Vector 166 Occ=0.000000D+00 E= 1.506427D+00 - MO Center= -1.0D-14, 1.4D-14, -2.5D-15, r^2= 4.7D-11 + MO Center= -7.5D-17, -1.6D-14, 2.3D-15, r^2= 4.7D-11 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 244 3.871255 -6.480845 1 Cs s 243 -3.512117 5.879614 1 Cs s - 245 -2.894256 4.845257 1 Cs s 242 1.748041 -2.926385 1 Cs s - 246 1.744237 -2.920017 1 Cs s 247 -0.944160 1.580612 1 Cs s - 248 0.432490 -0.724029 1 Cs s 239 -0.368790 0.617389 1 Cs s - 241 -0.309890 0.518785 1 Cs s 240 0.221459 -0.370743 1 Cs s - + 244 0.034756 7.548958 1 Cs s 243 -0.031532 -6.848637 1 Cs s + 245 -0.025985 -5.643807 1 Cs s 242 0.015694 3.408685 1 Cs s + 246 0.015660 3.401267 1 Cs s 247 -0.008477 -1.841114 1 Cs s + 248 0.003883 0.843356 1 Cs s 239 -0.003311 -0.719141 1 Cs s + 241 -0.002782 -0.604287 1 Cs s 240 0.001988 0.431846 1 Cs s + Vector 167 Occ=0.000000D+00 E= 1.570777D+00 - MO Center= -1.3D-06, 2.6D-06, 1.0D-07, r^2= 1.1D+00 + MO Center= -3.7D-09, -2.3D-09, -1.0D-09, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 153 -1.055247 0.563499 1 Cs d -2 157 -0.563498 -1.055247 1 Cs d 2 - 158 0.898106 -0.479586 1 Cs d -2 162 0.479586 0.898106 1 Cs d 2 - 372 0.476144 -0.254259 1 Cs d -1 374 -0.254259 -0.476144 1 Cs d 1 - 167 -0.250565 -0.469226 1 Cs d 2 163 -0.469226 0.250565 1 Cs d -2 - 377 -0.406384 0.217008 1 Cs d -1 379 0.217007 0.406384 1 Cs d 1 - - Vector 168 Occ=0.000000D+00 E= 1.571227D+00 - MO Center= 1.9D-07, -3.5D-06, 4.0D-08, r^2= 8.7D-01 + 153 -1.159307 -0.295101 1 Cs d -2 157 0.295101 -1.159307 1 Cs d 2 + 158 0.986670 0.251156 1 Cs d -2 162 -0.251156 0.986670 1 Cs d 2 + 372 0.523097 0.133154 1 Cs d -1 374 0.133154 -0.523097 1 Cs d 1 + 163 -0.515498 -0.131220 1 Cs d -2 167 0.131220 -0.515498 1 Cs d 2 + 377 -0.446458 -0.113646 1 Cs d -1 379 -0.113646 0.446458 1 Cs d 1 + + Vector 168 Occ=0.000000D+00 E= 1.571228D+00 + MO Center= -1.5D-09, -1.7D-09, -1.7D-09, r^2= 8.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 373 -0.143282 -1.090138 1 Cs d 0 156 -0.137781 -1.048278 1 Cs d 1 - 154 1.048278 -0.137779 1 Cs d -1 378 0.122254 0.930151 1 Cs d 0 - 161 0.117230 0.891918 1 Cs d 1 159 -0.891918 0.117228 1 Cs d -1 - 383 -0.063785 -0.485297 1 Cs d 0 166 -0.061244 -0.465959 1 Cs d 1 - 164 0.465959 -0.061243 1 Cs d -1 368 0.047119 0.358500 1 Cs d 0 - + 373 0.920741 -0.600970 1 Cs d 0 154 0.577894 0.885386 1 Cs d -1 + 156 0.885386 -0.577894 1 Cs d 1 378 -0.785614 0.512772 1 Cs d 0 + 159 -0.491696 -0.753323 1 Cs d -1 161 -0.753323 0.491696 1 Cs d 1 + 383 0.409886 -0.267534 1 Cs d 0 164 0.256873 0.393553 1 Cs d -1 + 166 0.393553 -0.256873 1 Cs d 1 368 -0.302793 0.197634 1 Cs d 0 + Vector 169 Occ=0.000000D+00 E= 1.571696D+00 - MO Center= 3.6D-08, 1.3D-08, -1.9D-07, r^2= 1.2D+00 + MO Center= -7.4D-10, 1.2D-09, -7.3D-10, r^2= 4.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 155 -1.248048 0.000164 1 Cs d 0 160 1.061573 -0.000140 1 Cs d 0 - 374 0.971283 -0.000128 1 Cs d 1 372 -0.000128 -0.971283 1 Cs d -1 - 379 -0.828489 0.000109 1 Cs d 1 377 0.000109 0.828489 1 Cs d -1 - 165 -0.554548 0.000073 1 Cs d 0 384 0.432222 -0.000057 1 Cs d 1 - 382 -0.000057 -0.432222 1 Cs d -1 150 0.412188 -0.000054 1 Cs d 0 - + 155 0.714544 -1.023255 1 Cs d 0 160 -0.607782 0.870368 1 Cs d 0 + 374 -0.556088 0.796339 1 Cs d 1 372 0.796339 0.556088 1 Cs d -1 + 379 0.474334 -0.679265 1 Cs d 1 377 -0.679265 -0.474334 1 Cs d -1 + 165 0.317495 -0.454665 1 Cs d 0 384 -0.247460 0.354372 1 Cs d 1 + 382 0.354372 0.247460 1 Cs d -1 150 -0.235990 0.337946 1 Cs d 0 + Vector 170 Occ=0.000000D+00 E= 1.572185D+00 - MO Center= -5.3D-06, 9.7D-07, -4.0D-06, r^2= 3.2D-01 + MO Center= 4.8D-10, 1.7D-10, -5.5D-10, r^2= 3.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 375 -1.145707 -0.028582 1 Cs d 2 371 0.028582 -1.145706 1 Cs d -2 - 380 0.976963 0.024372 1 Cs d 2 376 -0.024372 0.976963 1 Cs d -2 - 154 0.015943 -0.638996 1 Cs d -1 156 0.638995 0.015940 1 Cs d 1 - 159 -0.013556 0.543352 1 Cs d -1 161 -0.543352 -0.013554 1 Cs d 1 - 385 -0.509640 -0.012714 1 Cs d 2 381 0.012714 -0.509640 1 Cs d -2 - + 375 0.822778 0.797807 1 Cs d 2 371 -0.797807 0.822778 1 Cs d -2 + 380 -0.701596 -0.680304 1 Cs d 2 376 0.680304 -0.701596 1 Cs d -2 + 156 -0.458889 -0.444962 1 Cs d 1 154 -0.444962 0.458889 1 Cs d -1 + 161 0.390203 0.378361 1 Cs d 1 159 0.378361 -0.390203 1 Cs d -1 + 385 0.365993 0.354885 1 Cs d 2 381 -0.354885 0.365993 1 Cs d -2 + Vector 171 Occ=0.000000D+00 E= 1.583337D+00 - MO Center= -7.7D-07, -3.7D-06, -1.3D-09, r^2= 9.9D-01 + MO Center= 5.9D-09, 3.1D-09, 2.0D-12, r^2= 9.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 187 0.718246 -0.407142 1 Cs f -3 193 0.407047 0.718122 1 Cs f 3 - 180 -0.628520 0.356280 1 Cs f -3 186 -0.356197 -0.628411 1 Cs f 3 - 194 -0.279566 0.158474 1 Cs f -3 200 -0.158437 -0.279518 1 Cs f 3 - 173 -0.200467 0.113636 1 Cs f -3 179 -0.113609 -0.200432 1 Cs f 3 - + 193 -0.825517 0.005923 1 Cs f 3 187 0.005923 0.825517 1 Cs f -3 + 186 0.722390 -0.005183 1 Cs f 3 180 -0.005183 -0.722390 1 Cs f -3 + 200 0.321320 -0.002306 1 Cs f 3 194 -0.002306 -0.321320 1 Cs f -3 + 179 0.230407 -0.001653 1 Cs f 3 173 -0.001653 -0.230407 1 Cs f -3 + Vector 172 Occ=0.000000D+00 E= 1.583395D+00 - MO Center= -4.7D-07, 2.6D-07, -4.2D-07, r^2= 9.8D-01 + MO Center= 2.3D-09, 1.8D-09, -8.8D-10, r^2= 9.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 188 -0.211323 -0.794660 1 Cs f -2 192 -0.794612 0.211292 1 Cs f 2 - 181 0.184934 0.695429 1 Cs f -2 185 0.695387 -0.184907 1 Cs f 2 - 195 0.082252 0.309301 1 Cs f -2 199 0.309283 -0.082240 1 Cs f 2 - 174 0.058960 0.221715 1 Cs f -2 178 0.221702 -0.058952 1 Cs f 2 - 411 -0.071647 0.019048 1 Cs f 3 405 0.019056 0.071645 1 Cs f -3 - + 192 -0.735542 0.367526 1 Cs f 2 188 -0.367526 -0.735542 1 Cs f -2 + 185 0.643692 -0.321632 1 Cs f 2 181 0.321632 0.643692 1 Cs f -2 + 199 0.286291 -0.143050 1 Cs f 2 195 0.143050 0.286291 1 Cs f -2 + 178 0.205221 -0.102542 1 Cs f 2 174 0.102542 0.205221 1 Cs f -2 + 411 -0.066323 0.033139 1 Cs f 3 405 0.033139 0.066323 1 Cs f -3 + Vector 173 Occ=0.000000D+00 E= 1.583456D+00 - MO Center= -1.1D-07, -2.2D-07, 8.6D-07, r^2= 9.8D-01 + MO Center= 3.7D-10, -4.9D-10, 1.4D-09, r^2= 9.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 191 -0.772639 -0.272488 1 Cs f 1 189 -0.272491 0.772628 1 Cs f -1 - 184 0.676199 0.238477 1 Cs f 1 182 0.238479 -0.676190 1 Cs f -1 - 198 0.300722 0.106056 1 Cs f 1 196 0.106057 -0.300718 1 Cs f -1 - 177 0.215489 0.075997 1 Cs f 1 175 0.075998 -0.215486 1 Cs f -1 - 406 0.034030 -0.096474 1 Cs f -2 410 -0.096465 -0.034015 1 Cs f 2 - + 191 0.807625 0.137675 1 Cs f 1 189 0.137675 -0.807625 1 Cs f -1 + 184 -0.706819 -0.120491 1 Cs f 1 182 -0.120491 0.706819 1 Cs f -1 + 198 -0.314339 -0.053585 1 Cs f 1 196 -0.053585 0.314339 1 Cs f -1 + 177 -0.225247 -0.038398 1 Cs f 1 175 -0.038398 0.225247 1 Cs f -1 + 410 0.100840 0.017190 1 Cs f 2 406 -0.017190 0.100840 1 Cs f -2 + Vector 174 Occ=0.000000D+00 E= 1.583521D+00 - MO Center= 5.8D-06, 4.6D-06, -1.4D-07, r^2= 1.9D+00 + MO Center= -1.1D-09, -8.7D-10, 7.2D-10, r^2= 1.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 190 -1.144566 -0.155992 1 Cs f 0 183 1.001770 0.136530 1 Cs f 0 - 197 0.445469 0.060712 1 Cs f 0 176 0.319091 0.043489 1 Cs f 0 - 409 -0.119678 -0.016303 1 Cs f 1 407 -0.016315 0.119615 1 Cs f -1 - 402 0.104339 0.014214 1 Cs f 1 400 0.014224 -0.104285 1 Cs f -1 - 416 0.046588 0.006346 1 Cs f 1 414 0.006351 -0.046564 1 Cs f -1 - + 190 -1.119960 0.282933 1 Cs f 0 183 0.980234 -0.247635 1 Cs f 0 + 197 0.435892 -0.110119 1 Cs f 0 176 0.312232 -0.078878 1 Cs f 0 + 407 0.029578 0.117081 1 Cs f -1 409 -0.117081 0.029578 1 Cs f 1 + 400 -0.025787 -0.102076 1 Cs f -1 402 0.102076 -0.025787 1 Cs f 1 + 414 -0.011514 -0.045577 1 Cs f -1 416 0.045577 -0.011514 1 Cs f 1 + Vector 175 Occ=0.000000D+00 E= 1.583592D+00 - MO Center= -3.4D-07, -4.2D-07, 2.9D-06, r^2= 9.7D-01 + MO Center= -2.4D-10, 2.5D-10, 1.1D-09, r^2= 9.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 189 -0.112583 -0.807391 1 Cs f -1 191 -0.807381 0.112588 1 Cs f 1 - 182 0.098545 0.706712 1 Cs f -1 184 0.706704 -0.098549 1 Cs f 1 - 196 0.043816 0.314229 1 Cs f -1 198 0.314225 -0.043818 1 Cs f 1 - 175 0.031373 0.224993 1 Cs f -1 177 0.224991 -0.031375 1 Cs f 1 - 408 0.184270 -0.025695 1 Cs f 0 401 -0.160665 0.022403 1 Cs f 0 - + 189 -0.571413 -0.581407 1 Cs f -1 191 -0.581407 0.571413 1 Cs f 1 + 182 0.500160 0.508908 1 Cs f -1 184 0.508908 -0.500160 1 Cs f 1 + 196 0.222389 0.226279 1 Cs f -1 198 0.226279 -0.222389 1 Cs f 1 + 175 0.159234 0.162019 1 Cs f -1 177 0.162019 -0.159234 1 Cs f 1 + 408 0.132695 -0.130414 1 Cs f 0 401 -0.115696 0.113708 1 Cs f 0 + Vector 176 Occ=0.000000D+00 E= 1.583670D+00 - MO Center= 6.8D-07, -2.1D-06, 3.6D-07, r^2= 9.7D-01 + MO Center= 5.4D-10, 3.3D-10, 1.1D-09, r^2= 9.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 192 -0.688411 0.436404 1 Cs f 2 188 0.436390 0.688358 1 Cs f -2 - 185 0.602617 -0.382017 1 Cs f 2 181 -0.382005 -0.602571 1 Cs f -2 - 199 0.267914 -0.169839 1 Cs f 2 195 -0.169833 -0.267894 1 Cs f -2 - 178 0.191747 -0.121554 1 Cs f 2 174 -0.121550 -0.191732 1 Cs f -2 - 407 0.071094 0.112188 1 Cs f -1 409 0.112133 -0.071103 1 Cs f 1 - + 188 0.777401 -0.244875 1 Cs f -2 192 0.244875 0.777401 1 Cs f 2 + 181 -0.680517 0.214357 1 Cs f -2 185 -0.214357 -0.680517 1 Cs f 2 + 195 -0.302547 0.095300 1 Cs f -2 199 -0.095300 -0.302547 1 Cs f 2 + 174 -0.216534 0.068206 1 Cs f -2 178 -0.068206 -0.216534 1 Cs f 2 + 407 0.126664 -0.039898 1 Cs f -1 409 -0.039898 -0.126664 1 Cs f 1 + Vector 177 Occ=0.000000D+00 E= 1.583758D+00 - MO Center= 4.8D-06, 8.7D-07, 1.1D-09, r^2= 9.7D-01 + MO Center= 2.8D-09, 1.7D-09, -9.3D-13, r^2= 9.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 193 0.505570 0.642701 1 Cs f 3 187 -0.642565 0.505493 1 Cs f -3 - 186 -0.442603 -0.562654 1 Cs f 3 180 0.562535 -0.442536 1 Cs f -3 - 200 -0.196749 -0.250115 1 Cs f 3 194 0.250062 -0.196719 1 Cs f -3 - 179 -0.140745 -0.178921 1 Cs f 3 173 0.178883 -0.140724 1 Cs f -3 - 410 -0.071882 -0.091372 1 Cs f 2 406 -0.091364 0.071859 1 Cs f -2 - + 187 0.014648 -0.817512 1 Cs f -3 193 -0.817512 -0.014648 1 Cs f 3 + 180 -0.012824 0.715693 1 Cs f -3 186 0.715693 0.012824 1 Cs f 3 + 194 -0.005701 0.318145 1 Cs f -3 200 0.318145 0.005701 1 Cs f 3 + 173 -0.004078 0.227586 1 Cs f -3 179 0.227586 0.004078 1 Cs f 3 + 410 0.116228 0.002083 1 Cs f 2 406 0.002083 -0.116228 1 Cs f -2 + Vector 178 Occ=0.000000D+00 E= 1.585009D+00 - MO Center= 8.9D-11, -8.7D-11, 4.0D-11, r^2= 6.9D-09 + MO Center= 2.5D-16, -1.8D-17, 5.2D-17, r^2= 4.5D-14 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 405 0.797681 -0.218945 1 Cs f -3 411 -0.218930 -0.797685 1 Cs f 3 - 398 -0.696494 0.191171 1 Cs f -3 404 0.191159 0.696497 1 Cs f 3 - 412 -0.310325 0.085177 1 Cs f -3 418 0.085171 0.310327 1 Cs f 3 - 391 -0.222000 0.060934 1 Cs f -3 397 0.060930 0.222001 1 Cs f 3 - + 411 0.824231 0.069818 1 Cs f 3 405 -0.069818 0.824231 1 Cs f -3 + 404 -0.719676 -0.060961 1 Cs f 3 398 0.060961 -0.719676 1 Cs f -3 + 418 -0.320654 -0.027161 1 Cs f 3 412 0.027161 -0.320654 1 Cs f -3 + 397 -0.229389 -0.019431 1 Cs f 3 391 0.019431 -0.229389 1 Cs f -3 + Vector 179 Occ=0.000000D+00 E= 1.585116D+00 - MO Center= 8.4D-09, 5.6D-08, 5.0D-12, r^2= 2.0D-02 + MO Center= 1.5D-10, 3.1D-11, 2.7D-12, r^2= 2.0D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 410 0.375772 -0.727733 1 Cs f 2 406 -0.727735 -0.375767 1 Cs f -2 - 403 -0.328141 0.635489 1 Cs f 2 399 0.635490 0.328137 1 Cs f -2 - 417 -0.146182 0.283101 1 Cs f 2 413 0.283101 0.146180 1 Cs f -2 - 396 -0.104518 0.202413 1 Cs f 2 392 0.202414 0.104517 1 Cs f -2 - 193 0.053356 -0.103355 1 Cs f 3 187 0.103342 0.053364 1 Cs f -3 - + 410 -0.818542 0.028067 1 Cs f 2 406 0.028068 0.818542 1 Cs f -2 + 403 0.714788 -0.024509 1 Cs f 2 399 -0.024510 -0.714788 1 Cs f -2 + 417 0.318427 -0.010919 1 Cs f 2 413 -0.010919 -0.318427 1 Cs f -2 + 396 0.227671 -0.007807 1 Cs f 2 392 -0.007807 -0.227671 1 Cs f -2 + 187 -0.003986 -0.116241 1 Cs f -3 193 -0.116241 0.003986 1 Cs f 3 + Vector 180 Occ=0.000000D+00 E= 1.585208D+00 - MO Center= 8.8D-09, 2.5D-08, 4.7D-08, r^2= 2.6D-02 + MO Center= 1.2D-10, 1.1D-10, 1.6D-10, r^2= 2.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 409 0.252667 0.776480 1 Cs f 1 407 -0.776505 0.252580 1 Cs f -1 - 402 -0.220661 -0.678122 1 Cs f 1 400 0.678144 -0.220585 1 Cs f -1 - 416 -0.098288 -0.302052 1 Cs f 1 414 0.302062 -0.098254 1 Cs f -1 - 395 -0.070241 -0.215861 1 Cs f 1 393 0.215868 -0.070217 1 Cs f -1 - 192 0.041119 0.126368 1 Cs f 2 188 0.126369 -0.041115 1 Cs f -2 - - Vector 181 Occ=0.000000D+00 E= 1.585291D+00 - MO Center= -4.4D-08, -1.3D-08, 3.4D-07, r^2= 2.5D-02 + 407 0.689171 -0.437954 1 Cs f -1 409 -0.437953 -0.689169 1 Cs f 1 + 400 -0.601873 0.382477 1 Cs f -1 402 0.382477 0.601871 1 Cs f 1 + 414 -0.268089 0.170365 1 Cs f -1 416 0.170365 0.268088 1 Cs f 1 + 393 -0.191589 0.121751 1 Cs f -1 395 0.121751 0.191589 1 Cs f 1 + 192 -0.071276 -0.112160 1 Cs f 2 188 -0.112160 0.071276 1 Cs f -2 + + Vector 181 Occ=0.000000D+00 E= 1.585292D+00 + MO Center= -1.3D-10, 1.9D-10, 2.4D-10, r^2= 2.5D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 408 1.048565 0.484609 1 Cs f 0 401 -0.915821 -0.423259 1 Cs f 0 - 415 -0.407880 -0.188507 1 Cs f 0 394 -0.291368 -0.134660 1 Cs f 0 - 191 0.119522 0.055238 1 Cs f 1 189 -0.055238 0.119522 1 Cs f -1 - 184 -0.104805 -0.048437 1 Cs f 1 182 0.048436 -0.104805 1 Cs f -1 - 198 -0.046483 -0.021483 1 Cs f 1 196 0.021483 -0.046483 1 Cs f -1 - + 408 0.831606 -0.801727 1 Cs f 0 401 -0.726328 0.700232 1 Cs f 0 + 415 -0.323486 0.311863 1 Cs f 0 394 -0.231081 0.222778 1 Cs f 0 + 191 0.094791 -0.091386 1 Cs f 1 189 0.091386 0.094791 1 Cs f -1 + 184 -0.083119 0.080133 1 Cs f 1 182 -0.080133 -0.083119 1 Cs f -1 + 198 -0.036865 0.035541 1 Cs f 1 196 -0.035541 -0.036865 1 Cs f -1 + Vector 182 Occ=0.000000D+00 E= 1.585368D+00 - MO Center= -2.5D-07, -1.9D-07, 9.4D-08, r^2= 3.9D-02 + MO Center= 1.8D-10, 7.4D-10, 3.3D-10, r^2= 4.2D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 407 -0.216989 -0.789237 1 Cs f -1 409 0.789207 -0.217077 1 Cs f 1 - 400 0.189534 0.689377 1 Cs f -1 402 -0.689351 0.189611 1 Cs f 1 - 414 0.084404 0.306995 1 Cs f -1 416 -0.306984 0.084438 1 Cs f 1 - 393 0.060270 0.219217 1 Cs f -1 395 -0.219208 0.060295 1 Cs f 1 - 190 -0.164815 0.045327 1 Cs f 0 183 0.144533 -0.039749 1 Cs f 0 - + 409 -0.816594 -0.056114 1 Cs f 1 407 -0.056115 0.816592 1 Cs f -1 + 402 0.713273 0.049014 1 Cs f 1 400 0.049015 -0.713271 1 Cs f -1 + 416 0.317636 0.021827 1 Cs f 1 414 0.021827 -0.317636 1 Cs f -1 + 395 0.226815 0.015586 1 Cs f 1 393 0.015586 -0.226815 1 Cs f -1 + 190 0.170542 0.011719 1 Cs f 0 183 -0.149555 -0.010277 1 Cs f 0 + Vector 183 Occ=0.000000D+00 E= 1.585438D+00 - MO Center= -3.8D-09, 3.3D-09, 1.9D-08, r^2= 1.5D-02 + MO Center= 6.7D-11, 6.3D-11, -2.4D-11, r^2= 1.5D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 406 -0.292347 0.767273 1 Cs f -2 410 0.767270 0.292351 1 Cs f 2 - 399 0.255376 -0.670242 1 Cs f -2 403 -0.670239 -0.255379 1 Cs f 2 - 413 0.113713 -0.298443 1 Cs f -2 417 -0.298442 -0.113714 1 Cs f 2 - 392 0.081171 -0.213034 1 Cs f -2 396 -0.213033 -0.081172 1 Cs f 2 - 189 -0.036462 0.095696 1 Cs f -1 191 -0.095688 -0.036460 1 Cs f 1 - + 406 0.406539 -0.713372 1 Cs f -2 410 -0.713371 -0.406540 1 Cs f 2 + 399 -0.355127 0.623157 1 Cs f -2 403 0.623157 0.355128 1 Cs f 2 + 413 -0.158130 0.277477 1 Cs f -2 417 0.277477 0.158130 1 Cs f 2 + 392 -0.112876 0.198069 1 Cs f -2 396 0.198068 0.112876 1 Cs f 2 + 189 0.050703 -0.088971 1 Cs f -1 191 0.088971 0.050703 1 Cs f 1 + Vector 184 Occ=0.000000D+00 E= 1.585504D+00 - MO Center= -2.1D-07, 1.2D-07, -1.2D-07, r^2= 8.0D-03 + MO Center= 1.4D-10, 7.3D-11, -1.8D-10, r^2= 8.0D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 411 0.801103 -0.193538 1 Cs f 3 405 -0.193552 -0.801099 1 Cs f -3 - 404 -0.699842 0.169075 1 Cs f 3 398 0.169087 0.699839 1 Cs f -3 - 418 -0.311593 0.075278 1 Cs f 3 412 0.075283 0.311592 1 Cs f -3 - 397 -0.222347 0.053717 1 Cs f 3 391 0.053721 0.222346 1 Cs f -3 - 192 -0.072157 0.017443 1 Cs f 2 188 -0.017419 -0.072138 1 Cs f -2 - + 405 0.393828 0.723963 1 Cs f -3 411 -0.723962 0.393828 1 Cs f 3 + 398 -0.344048 -0.632452 1 Cs f -3 404 0.632452 -0.344048 1 Cs f 3 + 412 -0.153182 -0.281589 1 Cs f -3 418 0.281589 -0.153182 1 Cs f 3 + 391 -0.109308 -0.200937 1 Cs f -3 397 0.200937 -0.109308 1 Cs f 3 + 188 0.035471 0.065206 1 Cs f -2 192 0.065206 -0.035471 1 Cs f 2 + Vector 185 Occ=0.000000D+00 E= 1.592183D+00 - MO Center= -2.2D-06, 6.0D-07, 3.5D-08, r^2= 1.3D+00 + MO Center= -5.3D-09, -2.7D-09, 1.1D-09, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 157 -1.234246 0.476460 1 Cs d 2 153 -0.476461 -1.234243 1 Cs d -2 - 162 1.036696 -0.400199 1 Cs d 2 158 0.400200 1.036693 1 Cs d -2 - 167 -0.539715 0.208348 1 Cs d 2 163 -0.208349 -0.539713 1 Cs d -2 - 152 0.419868 -0.162083 1 Cs d 2 148 0.162083 0.419867 1 Cs d -2 - 172 0.198320 -0.076558 1 Cs d 2 168 0.076558 0.198320 1 Cs d -2 - + 153 1.294834 -0.271621 1 Cs d -2 157 -0.271621 -1.294834 1 Cs d 2 + 158 -1.087587 0.228146 1 Cs d -2 162 0.228146 1.087587 1 Cs d 2 + 163 0.566209 -0.118775 1 Cs d -2 167 -0.118775 -0.566209 1 Cs d 2 + 148 -0.440479 0.092401 1 Cs d -2 152 0.092401 0.440479 1 Cs d 2 + 168 -0.208056 0.043644 1 Cs d -2 172 0.043644 0.208056 1 Cs d 2 + Vector 186 Occ=0.000000D+00 E= 1.592666D+00 - MO Center= -3.0D-07, 3.7D-07, -7.0D-08, r^2= 1.0D+00 + MO Center= -1.4D-09, -2.1D-10, 9.9D-10, r^2= 1.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 156 0.496927 1.043697 1 Cs d 1 154 1.043691 -0.496925 1 Cs d -1 - 161 -0.417271 -0.876395 1 Cs d 1 159 -0.876391 0.417270 1 Cs d -1 - 375 0.276573 0.580888 1 Cs d 2 371 -0.580886 0.276575 1 Cs d -2 - 380 -0.232868 -0.489096 1 Cs d 2 376 0.489094 -0.232870 1 Cs d -2 - 166 0.217218 0.456224 1 Cs d 1 164 0.456222 -0.217218 1 Cs d -1 - + 154 0.821859 0.812884 1 Cs d -1 156 -0.812884 0.821859 1 Cs d 1 + 159 -0.690118 -0.682581 1 Cs d -1 161 0.682581 -0.690117 1 Cs d 1 + 375 -0.452426 0.457421 1 Cs d 2 371 -0.457421 -0.452426 1 Cs d -2 + 380 0.380933 -0.385139 1 Cs d 2 376 0.385139 0.380933 1 Cs d -2 + 164 0.359254 0.355330 1 Cs d -1 166 -0.355330 0.359254 1 Cs d 1 + Vector 187 Occ=0.000000D+00 E= 1.593125D+00 - MO Center= -3.9D-08, -1.6D-08, 2.5D-07, r^2= 1.5D+00 + MO Center= 1.4D-09, -2.2D-09, 2.1D-10, r^2= 2.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 155 -1.385942 -0.000148 1 Cs d 0 160 1.163464 0.000124 1 Cs d 0 - 374 -0.888577 -0.000095 1 Cs d 1 372 -0.000095 0.888576 1 Cs d -1 - 379 0.747959 0.000080 1 Cs d 1 377 0.000080 -0.747958 1 Cs d -1 - 165 -0.605617 -0.000065 1 Cs d 0 150 0.472115 0.000050 1 Cs d 0 - 384 -0.388829 -0.000042 1 Cs d 1 382 -0.000041 0.388829 1 Cs d -1 - - Vector 188 Occ=0.000000D+00 E= 1.593564D+00 - MO Center= -1.7D-07, -5.5D-07, -2.3D-08, r^2= 4.7D-01 + 155 -0.563774 1.266094 1 Cs d 0 160 0.473275 -1.062855 1 Cs d 0 + 372 0.811739 0.361456 1 Cs d -1 374 -0.361456 0.811738 1 Cs d 1 + 377 -0.683280 -0.304255 1 Cs d -1 379 0.304255 -0.683280 1 Cs d 1 + 165 -0.246353 0.553247 1 Cs d 0 150 0.192047 -0.431289 1 Cs d 0 + 382 0.355206 0.158168 1 Cs d -1 384 -0.158168 0.355206 1 Cs d 1 + + Vector 188 Occ=0.000000D+00 E= 1.593565D+00 + MO Center= 6.0D-10, 9.3D-10, -1.1D-09, r^2= 4.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 373 -0.484677 -1.425913 1 Cs d 0 378 0.407870 1.199948 1 Cs d 0 - 154 -0.742979 0.252544 1 Cs d -1 156 0.252540 0.742971 1 Cs d 1 - 383 -0.212017 -0.623752 1 Cs d 0 159 0.623551 -0.211950 1 Cs d -1 - 161 -0.211946 -0.623544 1 Cs d 1 368 0.164645 0.484384 1 Cs d 0 - 164 -0.324553 0.110318 1 Cs d -1 166 0.110316 0.324549 1 Cs d 1 - + 373 1.488346 -0.230147 1 Cs d 0 378 -1.252487 0.193675 1 Cs d 0 + 156 -0.775505 0.119918 1 Cs d 1 154 -0.119918 -0.775505 1 Cs d -1 + 383 0.651062 -0.100676 1 Cs d 0 161 0.650849 -0.100642 1 Cs d 1 + 159 0.100642 0.650849 1 Cs d -1 368 -0.505593 0.078181 1 Cs d 0 + 166 -0.338761 0.052384 1 Cs d 1 164 -0.052384 -0.338761 1 Cs d -1 + Vector 189 Occ=0.000000D+00 E= 1.593986D+00 - MO Center= 9.6D-09, 2.0D-07, 3.4D-09, r^2= 2.2D-01 + MO Center= 8.8D-10, 3.6D-10, -2.9D-10, r^2= 2.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 372 0.442617 -1.121089 1 Cs d -1 374 -1.121089 -0.442617 1 Cs d 1 - 377 -0.372383 0.943194 1 Cs d -1 379 0.943194 0.372383 1 Cs d 1 - 153 0.200131 -0.506914 1 Cs d -2 157 0.506905 0.200135 1 Cs d 2 - 382 0.193557 -0.490253 1 Cs d -1 384 -0.490253 -0.193557 1 Cs d 1 - 158 -0.167920 0.425326 1 Cs d -2 162 -0.425319 -0.167923 1 Cs d 2 - + 374 0.061416 1.203736 1 Cs d 1 372 -1.203736 0.061416 1 Cs d -1 + 379 -0.051670 -1.012726 1 Cs d 1 377 1.012726 -0.051670 1 Cs d -1 + 157 -0.027770 -0.544278 1 Cs d 2 153 -0.544278 0.027770 1 Cs d -2 + 384 0.026857 0.526394 1 Cs d 1 382 -0.526394 0.026857 1 Cs d -1 + 162 0.023300 0.456677 1 Cs d 2 158 0.456677 -0.023300 1 Cs d -2 + Vector 190 Occ=0.000000D+00 E= 1.594391D+00 - MO Center= -1.6D-09, 2.3D-10, 3.5D-09, r^2= 2.3D-06 + MO Center= 6.3D-18, 2.7D-17, -4.2D-17, r^2= 1.1D-15 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 371 -0.786543 -1.063502 1 Cs d -2 375 1.063502 -0.786542 1 Cs d 2 - 376 0.661575 0.894530 1 Cs d -2 380 -0.894530 0.661574 1 Cs d 2 - 381 -0.343850 -0.464927 1 Cs d -2 385 0.464927 -0.343849 1 Cs d 2 - 366 0.267511 0.361708 1 Cs d -2 370 -0.361708 0.267511 1 Cs d 2 - 386 0.126177 0.170607 1 Cs d -2 390 -0.170607 0.126177 1 Cs d 2 - + 371 -1.157243 -0.640684 1 Cs d -2 375 0.640684 -1.157243 1 Cs d 2 + 376 0.973377 0.538890 1 Cs d -2 380 -0.538890 0.973377 1 Cs d 2 + 381 -0.505908 -0.280085 1 Cs d -2 385 0.280085 -0.505908 1 Cs d 2 + 366 0.393590 0.217903 1 Cs d -2 370 -0.217903 0.393590 1 Cs d 2 + 386 0.185645 0.102778 1 Cs d -2 390 -0.102778 0.185645 1 Cs d 2 + Vector 191 Occ=0.000000D+00 E= 1.796951D+00 - MO Center= -4.2D-08, -4.2D-09, 2.7D-10, r^2= 1.1D+00 + MO Center= -5.7D-09, 5.3D-09, -8.2D-12, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 84 0.227386 -2.188377 1 Cs py 83 2.188377 0.227386 1 Cs px - 303 -2.130681 -0.221391 1 Cs pz 81 -0.203891 1.962257 1 Cs py - 80 -1.962257 -0.203891 1 Cs px 300 1.908455 0.198300 1 Cs pz - 87 -0.155755 1.498996 1 Cs py 86 -1.498996 -0.155755 1 Cs px - 306 1.459935 0.151696 1 Cs pz 90 0.085197 -0.819938 1 Cs py - + 84 1.489185 1.619575 1 Cs py 83 -1.619575 1.489185 1 Cs px + 303 1.576875 -1.449923 1 Cs pz 81 -1.335311 -1.452228 1 Cs py + 80 1.452228 -1.335311 1 Cs px 300 -1.412410 1.298699 1 Cs pz + 87 -1.020063 -1.109378 1 Cs py 86 1.109378 -1.020063 1 Cs px + 306 -1.080469 0.993482 1 Cs pz 90 0.557966 0.606820 1 Cs py + Vector 192 Occ=0.000000D+00 E= 1.797811D+00 - MO Center= -9.5D-11, 5.3D-11, 6.7D-08, r^2= 1.1D+00 + MO Center= -1.3D-10, 2.1D-10, -1.4D-09, r^2= 9.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 85 -2.203773 0.268797 1 Cs pz 301 -2.145139 0.261645 1 Cs px - 302 -0.261645 -2.145139 1 Cs py 82 1.976836 -0.241117 1 Cs pz - 298 1.922160 -0.234448 1 Cs px 299 0.234448 1.922160 1 Cs py - 88 1.509281 -0.184089 1 Cs pz 305 0.179247 1.469584 1 Cs py - 304 1.469584 -0.179247 1 Cs px 91 -0.825526 0.100690 1 Cs pz - + 85 1.994813 0.974470 1 Cs pz 302 -0.948542 1.941738 1 Cs py + 301 1.941738 0.948542 1 Cs px 82 -1.789393 -0.874122 1 Cs pz + 299 0.849945 -1.739902 1 Cs py 298 -1.739902 -0.849945 1 Cs px + 88 -1.366172 -0.667377 1 Cs pz 305 0.649824 -1.330239 1 Cs py + 304 -1.330239 -0.649824 1 Cs px 91 0.747250 0.365033 1 Cs pz + Vector 193 Occ=0.000000D+00 E= 1.891340D+00 - MO Center= -3.9D-08, 5.4D-10, 4.8D-10, r^2= 1.6D+00 + MO Center= 9.7D-10, -7.4D-09, 1.9D-10, r^2= 1.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 83 2.652475 0.023754 1 Cs px 84 -0.023754 2.652475 1 Cs py - 80 -2.476461 -0.022178 1 Cs px 81 0.022178 -2.476461 1 Cs py - 86 -1.784164 -0.015978 1 Cs px 87 0.015978 -1.784164 1 Cs py - 77 1.074129 0.009619 1 Cs px 78 -0.009619 1.074129 1 Cs py - 89 0.971397 0.008699 1 Cs px 90 -0.008699 0.971396 1 Cs py - + 84 -2.618789 0.422055 1 Cs py 83 0.422055 2.618789 1 Cs px + 81 2.445011 -0.394048 1 Cs py 80 -0.394048 -2.445011 1 Cs px + 87 1.761505 -0.283892 1 Cs py 86 -0.283892 -1.761505 1 Cs px + 78 -1.060488 0.170913 1 Cs py 77 0.170913 1.060488 1 Cs px + 90 -0.959060 0.154566 1 Cs py 89 0.154566 0.959060 1 Cs px + Vector 194 Occ=0.000000D+00 E= 1.892210D+00 - MO Center= -1.9D-10, 4.0D-10, 2.3D-07, r^2= 2.1D+00 + MO Center= -2.8D-10, 9.1D-11, 2.7D-09, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 85 -3.034762 0.001912 1 Cs pz 82 2.834373 -0.001786 1 Cs pz - 88 2.040980 -0.001286 1 Cs pz 302 0.000983 1.559062 1 Cs py - 301 1.559062 -0.000982 1 Cs px 299 -0.000917 -1.454760 1 Cs py - 298 -1.454760 0.000916 1 Cs px 79 -1.230240 0.000775 1 Cs pz - 91 -1.111178 0.000700 1 Cs pz 305 -0.000661 -1.048733 1 Cs py - + 85 2.745327 1.293431 1 Cs pz 82 -2.564049 -1.208024 1 Cs pz + 88 -1.846325 -0.869876 1 Cs pz 302 0.664481 -1.410369 1 Cs py + 301 -1.410369 -0.664481 1 Cs px 299 -0.620026 1.316015 1 Cs py + 298 1.316015 0.620026 1 Cs px 79 1.112908 0.524335 1 Cs pz + 91 1.005201 0.473590 1 Cs pz 305 -0.446976 0.948712 1 Cs py + Vector 195 Occ=0.000000D+00 E= 1.893063D+00 - MO Center= 7.6D-09, -8.8D-09, 9.3D-11, r^2= 5.1D-01 + MO Center= -4.7D-10, 2.3D-09, 8.9D-11, r^2= 5.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 303 -2.008422 2.347884 1 Cs pz 300 1.874703 -2.191564 1 Cs pz - 306 1.350792 -1.579101 1 Cs pz 84 1.142840 0.977606 1 Cs py - 83 -0.977606 1.142840 1 Cs px 81 -1.067743 -0.913367 1 Cs py - 80 0.913367 -1.067743 1 Cs px 297 -0.812522 0.949854 1 Cs pz - 309 -0.734611 0.858774 1 Cs pz 87 -0.768478 -0.657370 1 Cs py - + 303 0.585013 -3.033823 1 Cs pz 300 -0.546063 2.831833 1 Cs pz + 306 -0.393458 2.040439 1 Cs pz 83 0.284757 -1.476722 1 Cs px + 84 -1.476722 -0.284757 1 Cs py 80 -0.266045 1.379686 1 Cs px + 81 1.379686 0.266045 1 Cs py 297 0.236671 -1.227356 1 Cs pz + 309 0.213977 -1.109667 1 Cs pz 86 -0.191479 0.992991 1 Cs px + Vector 196 Occ=0.000000D+00 E= 1.893901D+00 - MO Center= -1.2D-14, -2.4D-15, 1.5D-14, r^2= 8.3D-13 + MO Center= 4.3D-17, -1.8D-16, -1.0D-17, r^2= 5.0D-13 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 301 0.189813 -2.645434 1 Cs px 302 -2.645434 -0.189812 1 Cs py - 298 -0.177235 2.470138 1 Cs px 299 2.470138 0.177235 1 Cs py - 304 -0.127642 1.778949 1 Cs px 305 1.778948 0.127641 1 Cs py - 295 0.076869 -1.071325 1 Cs px 296 -1.071325 -0.076869 1 Cs py - 307 0.069414 -0.967423 1 Cs px 308 -0.967423 -0.069413 1 Cs py - + 301 -1.742033 -1.999919 1 Cs px 302 -1.999919 1.742033 1 Cs py + 298 1.626599 1.867396 1 Cs px 299 1.867396 -1.626599 1 Cs py + 304 1.171447 1.344865 1 Cs px 305 1.344865 -1.171447 1 Cs py + 295 -0.705473 -0.809910 1 Cs px 296 -0.809910 0.705473 1 Cs py + 307 -0.637053 -0.731361 1 Cs px 308 -0.731361 0.637053 1 Cs py + Vector 197 Occ=0.000000D+00 E= 3.467432D+00 - MO Center= 1.0D-09, -3.9D-09, 5.5D-10, r^2= 6.3D-01 + MO Center= -7.8D-12, 7.0D-11, -3.5D-13, r^2= 6.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 186 0.412928 1.054631 1 Cs f 3 180 1.054624 -0.412923 1 Cs f -3 - 179 -0.349695 -0.893131 1 Cs f 3 173 -0.893125 0.349690 1 Cs f -3 - 193 -0.223080 -0.569753 1 Cs f 3 187 -0.569749 0.223077 1 Cs f -3 - 200 0.073967 0.188913 1 Cs f 3 194 0.188912 -0.073966 1 Cs f -3 - + 186 1.132556 -0.007963 1 Cs f 3 180 -0.007963 -1.132556 1 Cs f -3 + 179 -0.959123 0.006744 1 Cs f 3 173 0.006744 0.959123 1 Cs f -3 + 193 -0.611851 0.004302 1 Cs f 3 187 0.004302 0.611851 1 Cs f -3 + 200 0.202872 -0.001426 1 Cs f 3 194 -0.001426 -0.202872 1 Cs f -3 + Vector 198 Occ=0.000000D+00 E= 3.467487D+00 - MO Center= 1.7D-10, -1.3D-11, -2.7D-09, r^2= 5.8D-01 + MO Center= -4.4D-12, 4.3D-11, -3.0D-12, r^2= 5.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 185 0.920649 -0.580268 1 Cs f 2 181 0.580195 0.920624 1 Cs f -2 - 178 -0.779685 0.491421 1 Cs f 2 174 -0.491359 -0.779664 1 Cs f -2 - 192 -0.497363 0.313479 1 Cs f 2 188 -0.313439 -0.497349 1 Cs f -2 - 398 -0.167346 -0.265517 1 Cs f -3 404 0.265521 -0.167340 1 Cs f 3 - 391 0.141688 0.224807 1 Cs f -3 397 -0.224810 0.141683 1 Cs f 3 - - Vector 199 Occ=0.000000D+00 E= 3.467546D+00 - MO Center= 4.0D-10, 1.9D-10, -7.4D-11, r^2= 5.3D-01 + 181 -0.399860 -1.012103 1 Cs f -2 185 -1.012103 0.399860 1 Cs f 2 + 174 0.338636 0.857136 1 Cs f -2 178 0.857136 -0.338636 1 Cs f 2 + 188 0.216017 0.546769 1 Cs f -2 192 0.546769 -0.216017 1 Cs f 2 + 398 0.115322 0.291897 1 Cs f -3 404 -0.291897 0.115322 1 Cs f 3 + 391 -0.097641 -0.247142 1 Cs f -3 397 0.247142 -0.097641 1 Cs f 3 + + Vector 199 Occ=0.000000D+00 E= 3.467547D+00 + MO Center= -3.0D-11, 2.4D-11, -4.6D-12, r^2= 5.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 182 0.388658 0.960873 1 Cs f -1 184 -0.960851 0.388590 1 Cs f 1 - 175 -0.329158 -0.813771 1 Cs f -1 177 0.813752 -0.329100 1 Cs f 1 - 189 -0.209962 -0.519085 1 Cs f -1 191 0.519073 -0.209925 1 Cs f 1 - 399 -0.171178 -0.423272 1 Cs f -2 403 -0.423253 0.171212 1 Cs f 2 - 392 0.144936 0.358384 1 Cs f -2 396 0.358368 -0.144965 1 Cs f 2 - - Vector 200 Occ=0.000000D+00 E= 3.467610D+00 - MO Center= 1.3D-10, 4.3D-10, 4.0D-10, r^2= 4.3D-01 + 182 -0.697313 0.766840 1 Cs f -1 184 -0.766840 -0.697313 1 Cs f 1 + 175 0.590560 -0.649443 1 Cs f -1 177 0.649443 0.590560 1 Cs f 1 + 189 0.376704 -0.414264 1 Cs f -1 191 0.414264 0.376704 1 Cs f 1 + 399 0.307166 -0.337793 1 Cs f -2 403 -0.337793 -0.307166 1 Cs f 2 + 392 -0.260077 0.286009 1 Cs f -2 396 0.286009 0.260077 1 Cs f 2 + + Vector 200 Occ=0.000000D+00 E= 3.467611D+00 + MO Center= -2.5D-11, 1.9D-11, -9.9D-12, r^2= 9.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 183 0.936720 1.010081 1 Cs f 0 176 -0.793339 -0.855470 1 Cs f 0 - 190 -0.506028 -0.545659 1 Cs f 0 402 0.392915 0.423740 1 Cs f 1 - 400 0.423642 -0.392901 1 Cs f -1 395 -0.332690 -0.358790 1 Cs f 1 - 393 -0.358707 0.332679 1 Cs f -1 409 -0.212408 -0.229072 1 Cs f 1 - 407 -0.229019 0.212400 1 Cs f -1 197 0.167784 0.180924 1 Cs f 0 - + 183 1.367689 0.164822 1 Cs f 0 176 -1.158339 -0.139593 1 Cs f 0 + 190 -0.738843 -0.089039 1 Cs f 0 402 0.573670 0.069134 1 Cs f 1 + 400 0.069134 -0.573669 1 Cs f -1 395 -0.485740 -0.058537 1 Cs f 1 + 393 -0.058537 0.485739 1 Cs f -1 409 -0.310123 -0.037373 1 Cs f 1 + 407 -0.037373 0.310123 1 Cs f -1 197 0.244978 0.029523 1 Cs f 0 + Vector 201 Occ=0.000000D+00 E= 3.467681D+00 - MO Center= 3.8D-10, -1.5D-09, -1.7D-09, r^2= 3.9D-01 + MO Center= -2.1D-11, 1.5D-11, -4.5D-12, r^2= 3.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 401 -0.445529 0.874267 1 Cs f 0 184 0.406432 -0.797630 1 Cs f 1 - 182 0.797587 0.406353 1 Cs f -1 394 0.377251 -0.740284 1 Cs f 0 - 177 -0.344231 0.675559 1 Cs f 1 175 -0.675522 -0.344164 1 Cs f -1 - 408 0.240846 -0.472615 1 Cs f 0 191 -0.219556 0.430882 1 Cs f 1 - 189 -0.430858 -0.219513 1 Cs f -1 415 -0.079843 0.156676 1 Cs f 0 - + 401 -0.788735 0.583744 1 Cs f 0 184 0.719537 -0.532531 1 Cs f 1 + 182 0.532531 0.719537 1 Cs f -1 394 0.667860 -0.494284 1 Cs f 0 + 177 -0.609418 0.451031 1 Cs f 1 175 -0.451031 -0.609418 1 Cs f -1 + 408 0.426378 -0.315563 1 Cs f 0 191 -0.388696 0.287675 1 Cs f 1 + 189 -0.287675 -0.388696 1 Cs f -1 415 -0.141348 0.104612 1 Cs f 0 + Vector 202 Occ=0.000000D+00 E= 3.467759D+00 - MO Center= 4.0D-10, -4.9D-10, 5.5D-10, r^2= 3.0D-01 + MO Center= -2.1D-11, -2.4D-12, -2.7D-12, r^2= 3.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 400 -0.813493 -0.040078 1 Cs f -1 402 -0.040119 0.813459 1 Cs f 1 - 181 -0.786104 -0.038789 1 Cs f -2 185 0.038709 -0.786049 1 Cs f 2 - 393 0.688847 0.033937 1 Cs f -1 395 0.033971 -0.688818 1 Cs f 1 - 174 0.665819 0.032854 1 Cs f -2 178 -0.032786 0.665773 1 Cs f 2 - 407 0.439753 0.021665 1 Cs f -1 409 0.021687 -0.439734 1 Cs f 1 - + 400 0.468358 0.666326 1 Cs f -1 402 0.666326 -0.468358 1 Cs f 1 + 185 -0.643884 0.452584 1 Cs f 2 181 0.452584 0.643884 1 Cs f -2 + 393 -0.396595 -0.564229 1 Cs f -1 395 -0.564229 0.396595 1 Cs f 1 + 178 0.545361 -0.383333 1 Cs f 2 174 -0.383333 -0.545361 1 Cs f -2 + 407 -0.253182 -0.360198 1 Cs f -1 409 -0.360198 0.253182 1 Cs f 1 + Vector 203 Occ=0.000000D+00 E= 3.467850D+00 - MO Center= -3.3D-09, -1.5D-10, -1.8D-10, r^2= 1.8D-01 + MO Center= -1.9D-11, -1.6D-12, -5.7D-13, r^2= 1.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 403 0.681239 0.664707 1 Cs f 2 399 0.664654 -0.681253 1 Cs f -2 - 396 -0.576879 -0.562880 1 Cs f 2 392 -0.562835 0.576892 1 Cs f -2 - 180 0.428752 -0.439415 1 Cs f -3 186 -0.439409 -0.428738 1 Cs f 3 - 173 -0.363162 0.372193 1 Cs f -3 179 0.372188 0.363149 1 Cs f 3 - 410 -0.368250 -0.359314 1 Cs f 2 406 -0.359285 0.368258 1 Cs f -2 - + 399 0.026392 -0.951421 1 Cs f -2 403 0.951421 0.026392 1 Cs f 2 + 392 -0.022349 0.805672 1 Cs f -2 396 -0.805672 -0.022349 1 Cs f 2 + 180 0.017024 -0.613689 1 Cs f -3 186 -0.613689 -0.017024 1 Cs f 3 + 173 -0.014419 0.519807 1 Cs f -3 179 0.519807 0.014419 1 Cs f 3 + 406 -0.014267 0.514300 1 Cs f -2 410 -0.514300 -0.014267 1 Cs f 2 + Vector 204 Occ=0.000000D+00 E= 3.467960D+00 - MO Center= -5.0D-13, -3.7D-14, -5.0D-13, r^2= 2.0D-08 + MO Center= 1.3D-19, 7.9D-19, 2.2D-19, r^2= 1.9D-14 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 398 0.965101 -0.592839 1 Cs f -3 404 -0.592834 -0.965103 1 Cs f 3 - 391 -0.817295 0.502046 1 Cs f -3 397 0.502042 0.817297 1 Cs f 3 - 405 -0.521679 0.320456 1 Cs f -3 411 0.320453 0.521680 1 Cs f 3 - 412 0.172941 -0.106233 1 Cs f -3 418 -0.106233 -0.172941 1 Cs f 3 - + 398 -0.753307 0.845817 1 Cs f -3 404 0.845816 0.753307 1 Cs f 3 + 391 0.637938 -0.716279 1 Cs f -3 397 -0.716279 -0.637938 1 Cs f 3 + 405 0.407195 -0.457201 1 Cs f -3 411 -0.457201 -0.407195 1 Cs f 3 + 412 -0.134988 0.151565 1 Cs f -3 418 0.151565 0.134988 1 Cs f 3 + Vector 205 Occ=0.000000D+00 E= 3.468885D+00 - MO Center= 4.1D-10, -3.0D-09, -1.9D-10, r^2= 4.4D-01 + MO Center= -3.6D-11, 3.1D-11, 4.4D-13, r^2= 4.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 180 0.813851 0.492525 1 Cs f -3 186 0.492525 -0.813850 1 Cs f 3 - 173 -0.689653 -0.417363 1 Cs f -3 179 -0.417363 0.689652 1 Cs f 3 - 403 0.317921 -0.525399 1 Cs f 2 399 -0.524978 -0.317715 1 Cs f -2 - 396 -0.269336 0.445107 1 Cs f 2 392 0.444750 0.269161 1 Cs f -2 - 187 -0.439495 -0.265973 1 Cs f -3 193 -0.265973 0.439494 1 Cs f 3 - + 180 0.014489 -0.951171 1 Cs f -3 186 -0.951171 -0.014489 1 Cs f 3 + 173 -0.012278 0.806017 1 Cs f -3 179 0.806017 0.012278 1 Cs f 3 + 399 -0.009350 0.613794 1 Cs f -2 403 -0.613794 -0.009350 1 Cs f 2 + 392 0.007921 -0.519993 1 Cs f -2 396 0.519993 0.007921 1 Cs f 2 + 187 -0.007824 0.513650 1 Cs f -3 193 0.513650 0.007824 1 Cs f 3 + Vector 206 Occ=0.000000D+00 E= 3.468977D+00 - MO Center= 4.9D-10, 8.4D-10, -1.5D-09, r^2= 3.3D-01 + MO Center= -1.6D-11, 2.2D-11, 4.7D-12, r^2= 3.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 185 0.798929 0.156010 1 Cs f 2 181 0.156022 -0.798858 1 Cs f -2 - 400 -0.151283 0.772467 1 Cs f -1 402 0.772175 0.150368 1 Cs f 1 - 178 -0.677035 -0.132207 1 Cs f 2 174 -0.132217 0.676975 1 Cs f -2 - 393 0.128168 -0.654442 1 Cs f -1 395 -0.654195 -0.127393 1 Cs f 1 - 192 -0.431426 -0.084246 1 Cs f 2 188 -0.084252 0.431387 1 Cs f -2 - - Vector 207 Occ=0.000000D+00 E= 3.469057D+00 - MO Center= -6.7D-11, 4.0D-10, -1.6D-10, r^2= 2.4D-01 + 181 -0.192656 0.790857 1 Cs f -2 185 -0.790857 -0.192656 1 Cs f 2 + 402 -0.764554 -0.186248 1 Cs f 1 400 0.186248 -0.764552 1 Cs f -1 + 174 0.163262 -0.670194 1 Cs f -2 178 0.670194 0.163262 1 Cs f 2 + 395 0.647739 0.157791 1 Cs f 1 393 -0.157791 0.647737 1 Cs f -1 + 188 0.104035 -0.427066 1 Cs f -2 192 0.427066 0.104035 1 Cs f 2 + + Vector 207 Occ=0.000000D+00 E= 3.469058D+00 + MO Center= -1.6D-11, 2.7D-11, 7.5D-12, r^2= 2.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 401 0.931389 0.857050 1 Cs f 0 394 -0.789110 -0.726127 1 Cs f 0 - 184 0.510186 0.469666 1 Cs f 1 182 -0.469309 0.510379 1 Cs f -1 - 408 -0.503303 -0.463132 1 Cs f 0 177 -0.432360 -0.398021 1 Cs f 1 - 175 0.397719 -0.432524 1 Cs f -1 191 -0.275496 -0.253616 1 Cs f 1 - 189 0.253423 -0.275601 1 Cs f -1 415 0.166847 0.153530 1 Cs f 0 - + 401 -0.610553 1.108704 1 Cs f 0 394 0.517285 -0.939338 1 Cs f 0 + 182 -0.607400 -0.334490 1 Cs f -1 184 -0.334490 0.607400 1 Cs f 1 + 408 0.329930 -0.599120 1 Cs f 0 175 0.514745 0.283466 1 Cs f -1 + 177 0.283466 -0.514745 1 Cs f 1 189 0.327991 0.180622 1 Cs f -1 + 191 0.180622 -0.327991 1 Cs f 1 415 -0.109373 0.198611 1 Cs f 0 + Vector 208 Occ=0.000000D+00 E= 3.469130D+00 - MO Center= 1.4D-10, -1.6D-10, 9.3D-11, r^2= 2.9D-02 + MO Center= -2.9D-12, 2.1D-11, 1.8D-11, r^2= 3.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 402 0.289527 0.930003 1 Cs f 1 400 0.929869 -0.288775 1 Cs f -1 - 395 -0.245306 -0.787959 1 Cs f 1 393 -0.787845 0.244669 1 Cs f -1 - 183 -0.242478 -0.779795 1 Cs f 0 176 0.205496 0.660862 1 Cs f 0 - 409 -0.156451 -0.502544 1 Cs f 1 407 -0.502471 0.156045 1 Cs f -1 - 190 0.130934 0.421074 1 Cs f 0 416 0.051864 0.166595 1 Cs f 1 - + 400 0.095103 -0.969207 1 Cs f -1 402 0.969205 0.095102 1 Cs f 1 + 393 -0.080577 0.821175 1 Cs f -1 395 -0.821174 -0.080577 1 Cs f 1 + 183 -0.812704 -0.079746 1 Cs f 0 176 0.688752 0.067583 1 Cs f 0 + 407 -0.051390 0.523728 1 Cs f -1 409 -0.523727 -0.051390 1 Cs f 1 + 190 0.438844 0.043061 1 Cs f 0 414 0.017036 -0.173618 1 Cs f -1 + Vector 209 Occ=0.000000D+00 E= 3.469195D+00 - MO Center= 2.6D-10, 1.5D-10, -7.8D-11, r^2= 1.0D-01 + MO Center= -5.3D-12, 7.6D-12, 8.6D-12, r^2= 1.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 399 0.925224 0.466843 1 Cs f -2 403 0.466741 -0.924941 1 Cs f 2 - 392 -0.783932 -0.395551 1 Cs f -2 396 -0.395464 0.783691 1 Cs f 2 - 406 -0.499952 -0.252262 1 Cs f -2 410 -0.252207 0.499799 1 Cs f 2 - 182 0.407539 0.205326 1 Cs f -1 184 -0.205752 0.407110 1 Cs f 1 - 175 -0.345392 -0.174015 1 Cs f -1 177 0.174376 -0.345028 1 Cs f 1 - + 403 0.778703 0.683593 1 Cs f 2 399 -0.683592 0.778703 1 Cs f -2 + 396 -0.659786 -0.579200 1 Cs f 2 392 0.579200 -0.659786 1 Cs f -2 + 410 -0.420778 -0.369384 1 Cs f 2 406 0.369384 -0.420778 1 Cs f -2 + 184 -0.342869 -0.300991 1 Cs f 1 182 -0.300991 0.342869 1 Cs f -1 + 177 0.290584 0.255092 1 Cs f 1 175 0.255092 -0.290584 1 Cs f -1 + Vector 210 Occ=0.000000D+00 E= 3.469256D+00 - MO Center= -2.4D-10, -4.7D-10, 1.2D-09, r^2= 4.8D-02 + MO Center= -1.3D-12, 4.0D-12, 5.5D-12, r^2= 4.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 404 1.046277 -0.297967 1 Cs f 3 398 -0.297970 -1.046275 1 Cs f -3 - 397 -0.886521 0.252470 1 Cs f 3 391 0.252473 0.886519 1 Cs f -3 - 411 -0.565354 0.161006 1 Cs f 3 405 0.161007 0.565353 1 Cs f -3 - 181 -0.085887 -0.301750 1 Cs f -2 185 -0.301495 0.085912 1 Cs f 2 - 174 0.072791 0.255742 1 Cs f -2 178 0.255526 -0.072813 1 Cs f 2 - + 404 1.015871 -0.389214 1 Cs f 3 398 -0.389214 -1.015871 1 Cs f -3 + 397 -0.860757 0.329784 1 Cs f 3 391 0.329784 0.860757 1 Cs f -3 + 411 -0.548924 0.210311 1 Cs f 3 405 0.210311 0.548924 1 Cs f -3 + 185 -0.292856 0.112203 1 Cs f 2 181 -0.112203 -0.292856 1 Cs f -2 + 178 0.248204 -0.095095 1 Cs f 2 174 0.095095 0.248204 1 Cs f -2 + Vector 211 Occ=0.000000D+00 E= 5.488985D+00 - MO Center= -3.5D-10, 1.1D-09, 1.1D-12, r^2= 2.5D-01 + MO Center= 1.7D-12, -1.8D-12, 3.8D-21, r^2= 2.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 201 0.632541 0.329115 1 Cs g -4 209 0.328969 -0.632536 1 Cs g 4 - 210 -0.092931 -0.048353 1 Cs g -4 218 -0.048331 0.092930 1 Cs g 4 - + 201 0.242549 -0.670482 1 Cs g -4 209 -0.670482 -0.242549 1 Cs g 4 + 210 -0.035635 0.098505 1 Cs g -4 218 0.098505 0.035635 1 Cs g 4 + Vector 212 Occ=0.000000D+00 E= 5.489007D+00 - MO Center= 5.6D-10, 6.5D-10, 5.8D-11, r^2= 2.5D-01 + MO Center= 1.2D-12, -1.3D-12, 9.6D-13, r^2= 2.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 208 -0.053542 0.705944 1 Cs g 3 202 0.705863 0.053483 1 Cs g -3 - 217 0.007866 -0.103716 1 Cs g 3 211 -0.103704 -0.007858 1 Cs g -3 - 419 -0.084677 -0.006377 1 Cs g -4 427 -0.006436 0.084664 1 Cs g 4 - + 208 -0.707931 0.000000 1 Cs g 3 202 -0.000001 0.707930 1 Cs g -3 + 217 0.104008 -0.000000 1 Cs g 3 211 0.000000 -0.104008 1 Cs g -3 + 419 0.000000 -0.084939 1 Cs g -4 427 -0.084888 -0.000000 1 Cs g 4 + Vector 213 Occ=0.000000D+00 E= 5.489030D+00 - MO Center= -3.5D-10, -1.0D-12, -4.1D-12, r^2= 2.4D-01 + MO Center= 1.2D-12, -7.3D-13, 1.6D-12, r^2= 2.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 207 -0.373014 -0.595733 1 Cs g 2 203 0.595615 -0.372894 1 Cs g -2 - 420 -0.101889 0.063818 1 Cs g -3 426 -0.063839 -0.101867 1 Cs g 3 - 216 0.054803 0.087525 1 Cs g 2 212 -0.087508 0.054786 1 Cs g -2 - + 203 -0.103910 0.695072 1 Cs g -2 207 0.695071 0.103898 1 Cs g 2 + 426 0.118917 0.017777 1 Cs g 3 420 0.017775 -0.118904 1 Cs g -3 + 212 0.015266 -0.102120 1 Cs g -2 216 -0.102120 -0.015265 1 Cs g 2 + Vector 214 Occ=0.000000D+00 E= 5.489056D+00 - MO Center= 1.1D-10, -2.8D-10, 2.6D-10, r^2= 2.4D-01 + MO Center= 1.3D-12, -8.2D-13, 1.9D-12, r^2= 2.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 204 0.697461 -0.017510 1 Cs g -1 206 0.017430 0.697435 1 Cs g 1 - 425 0.003678 0.147057 1 Cs g 2 421 -0.147038 0.003694 1 Cs g -2 - 213 -0.102472 0.002573 1 Cs g -1 215 -0.002561 -0.102469 1 Cs g 1 - + 206 -0.193579 -0.670274 1 Cs g 1 204 -0.670273 0.193579 1 Cs g -1 + 425 -0.040814 -0.141319 1 Cs g 2 421 0.141318 -0.040813 1 Cs g -2 + 215 0.028441 0.098478 1 Cs g 1 213 0.098478 -0.028441 1 Cs g -1 + Vector 215 Occ=0.000000D+00 E= 5.489083D+00 - MO Center= -1.0D-09, 1.7D-10, -3.1D-10, r^2= 4.5D-01 + MO Center= 2.0D-12, -7.5D-13, 7.5D-13, r^2= 9.3D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 205 -0.949270 -0.241797 1 Cs g 0 424 -0.163947 -0.041761 1 Cs g 1 - 422 -0.041703 0.163733 1 Cs g -1 214 0.139471 0.035526 1 Cs g 0 - + 205 0.434561 0.878034 1 Cs g 0 422 0.151858 -0.075158 1 Cs g -1 + 424 0.074558 0.150645 1 Cs g 1 214 -0.063847 -0.129004 1 Cs g 0 + Vector 216 Occ=0.000000D+00 E= 5.489113D+00 - MO Center= -8.0D-10, -2.3D-10, 6.7D-10, r^2= 2.3D-01 + MO Center= 4.4D-12, -1.3D-12, 1.5D-12, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 206 0.653930 0.213866 1 Cs g 1 204 -0.213781 0.653933 1 Cs g -1 - 423 -0.251566 -0.082282 1 Cs g 0 215 -0.096079 -0.031423 1 Cs g 1 - 213 0.031410 -0.096080 1 Cs g -1 432 0.036981 0.012096 1 Cs g 0 - + 204 -0.174867 -0.665413 1 Cs g -1 206 -0.665412 0.174866 1 Cs g 1 + 423 0.255974 -0.067269 1 Cs g 0 213 0.025692 0.097766 1 Cs g -1 + 215 0.097766 -0.025692 1 Cs g 1 432 -0.037629 0.009889 1 Cs g 0 + Vector 217 Occ=0.000000D+00 E= 5.489146D+00 - MO Center= -7.9D-11, -1.8D-10, 2.9D-11, r^2= 2.3D-01 + MO Center= 4.1D-12, 2.7D-12, 1.3D-12, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 203 0.407494 -0.549699 1 Cs g -2 207 0.549594 0.407350 1 Cs g 2 - 422 0.119468 -0.161300 1 Cs g -1 424 -0.161203 -0.119444 1 Cs g 1 - 212 -0.059872 0.080766 1 Cs g -2 216 -0.080751 -0.059851 1 Cs g 2 - 431 -0.017562 0.023712 1 Cs g -1 433 0.023697 0.017559 1 Cs g 1 - + 207 0.280858 0.624044 1 Cs g 2 203 0.624047 -0.280840 1 Cs g -2 + 422 0.182701 -0.082224 1 Cs g -1 424 -0.082070 -0.182359 1 Cs g 1 + 216 -0.041266 -0.091690 1 Cs g 2 212 -0.091690 0.041263 1 Cs g -2 + 431 -0.026858 0.012087 1 Cs g -1 433 0.012065 0.026807 1 Cs g 1 + Vector 218 Occ=0.000000D+00 E= 5.489184D+00 - MO Center= -1.0D-10, 3.1D-10, -4.8D-11, r^2= 2.3D-01 + MO Center= 5.7D-12, 3.8D-12, 7.4D-13, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 202 0.529681 0.430303 1 Cs g -3 208 0.430292 -0.529566 1 Cs g 3 - 421 0.160421 0.130333 1 Cs g -2 425 -0.130333 0.160403 1 Cs g 2 - 211 -0.077826 -0.063225 1 Cs g -3 217 -0.063223 0.077810 1 Cs g 3 - 430 -0.023583 -0.019160 1 Cs g -2 434 0.019160 -0.023580 1 Cs g 2 - + 202 0.603419 0.318661 1 Cs g -3 208 0.318658 -0.603419 1 Cs g 3 + 425 -0.096516 0.182763 1 Cs g 2 421 0.182763 0.096515 1 Cs g -2 + 211 -0.088661 -0.046821 1 Cs g -3 217 -0.046821 0.088661 1 Cs g 3 + 434 0.014188 -0.026867 1 Cs g 2 430 -0.026867 -0.014188 1 Cs g -2 + Vector 219 Occ=0.000000D+00 E= 5.489230D+00 - MO Center= 7.3D-10, -6.5D-10, 4.0D-13, r^2= 2.3D-01 + MO Center= 7.6D-12, 5.0D-12, 3.0D-18, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 209 0.682376 -0.071705 1 Cs g 4 201 -0.071592 -0.682318 1 Cs g -4 - 426 -0.192983 0.020190 1 Cs g 3 420 -0.020094 -0.192964 1 Cs g -3 - 218 -0.100264 0.010536 1 Cs g 4 210 0.010519 0.100256 1 Cs g -4 - 435 0.028370 -0.002968 1 Cs g 3 429 0.002954 0.028368 1 Cs g -3 - + 209 0.685973 0.016796 1 Cs g 4 201 0.016796 -0.685973 1 Cs g -4 + 426 -0.193688 -0.004742 1 Cs g 3 420 0.004742 -0.193672 1 Cs g -3 + 218 -0.100793 -0.002468 1 Cs g 4 210 -0.002468 0.100793 1 Cs g -4 + 435 0.028474 0.000697 1 Cs g 3 429 -0.000697 0.028472 1 Cs g -3 + Vector 220 Occ=0.000000D+00 E= 5.489544D+00 - MO Center= 2.4D-12, -1.2D-12, 1.4D-13, r^2= 1.3D-06 + MO Center= -4.6D-17, -1.7D-17, -1.5D-16, r^2= 4.0D-09 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 427 -0.696457 -0.152666 1 Cs g 4 419 -0.152826 0.696383 1 Cs g -4 - 436 0.102400 0.022446 1 Cs g 4 428 0.022470 -0.102389 1 Cs g -4 - - Vector 221 Occ=0.000000D+00 E= 5.489607D+00 - MO Center= -2.1D-10, -3.3D-11, -1.4D-12, r^2= 1.9D-02 + 419 -0.000000 0.713388 1 Cs g -4 427 -0.712618 0.000000 1 Cs g 4 + 428 0.000000 -0.104890 1 Cs g -4 436 0.104776 -0.000000 1 Cs g 4 + + Vector 221 Occ=0.000000D+00 E= 5.489608D+00 + MO Center= 6.1D-13, 1.5D-13, 6.5D-17, r^2= 1.9D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 420 0.192040 -0.658938 1 Cs g -3 426 -0.657758 -0.193645 1 Cs g 3 - 209 -0.186233 -0.054377 1 Cs g 4 201 -0.054459 0.186190 1 Cs g -4 - 429 -0.028236 0.096886 1 Cs g -3 435 0.096713 0.028472 1 Cs g 3 - 218 0.027368 0.007991 1 Cs g 4 210 0.008003 -0.027362 1 Cs g -4 - + 426 -0.685999 -0.018986 1 Cs g 3 420 0.018983 -0.685830 1 Cs g -3 + 209 -0.193664 -0.005360 1 Cs g 4 201 -0.005360 0.193664 1 Cs g -4 + 435 0.100865 0.002792 1 Cs g 3 429 -0.002791 0.100840 1 Cs g -3 + 218 0.028460 0.000788 1 Cs g 4 210 0.000788 -0.028460 1 Cs g -4 + Vector 222 Occ=0.000000D+00 E= 5.489655D+00 - MO Center= -4.8D-11, 1.1D-11, 3.7D-11, r^2= 2.1D-02 + MO Center= 5.2D-13, 4.9D-14, 2.8D-14, r^2= 2.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 421 0.030885 0.681677 1 Cs g -2 425 -0.681603 0.030894 1 Cs g 2 - 208 -0.206461 0.009380 1 Cs g 3 202 -0.009335 -0.206451 1 Cs g -3 - 430 -0.004541 -0.100232 1 Cs g -2 434 0.100221 -0.004543 1 Cs g 2 - 217 0.030341 -0.001378 1 Cs g 3 211 0.001372 0.030340 1 Cs g -3 - - Vector 223 Occ=0.000000D+00 E= 5.489694D+00 - MO Center= 1.6D-10, -6.1D-11, 2.1D-10, r^2= 2.0D-02 + 425 0.319499 -0.602983 1 Cs g 2 421 -0.602969 -0.319487 1 Cs g -2 + 208 0.096772 -0.182629 1 Cs g 3 202 0.182629 0.096764 1 Cs g -3 + 434 -0.046978 0.088661 1 Cs g 2 430 0.088659 0.046976 1 Cs g -2 + 217 -0.014221 0.026839 1 Cs g 3 211 -0.026839 -0.014220 1 Cs g -3 + + Vector 223 Occ=0.000000D+00 E= 5.489696D+00 + MO Center= 3.6D-13, -4.4D-14, 2.9D-14, r^2= 2.0D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 424 -0.606142 0.317489 1 Cs g 1 422 -0.317554 -0.605920 1 Cs g -1 - 207 -0.177840 0.093091 1 Cs g 2 203 0.093075 0.177723 1 Cs g -2 - 433 0.089127 -0.046683 1 Cs g 1 431 0.046693 0.089094 1 Cs g -1 - 216 0.026136 -0.013681 1 Cs g 2 212 -0.013678 -0.026118 1 Cs g -2 - + 422 0.636607 -0.286919 1 Cs g -1 424 -0.275346 -0.610907 1 Cs g 1 + 203 -0.182451 0.082263 1 Cs g -2 207 -0.082205 -0.182460 1 Cs g 2 + 431 -0.093606 0.042188 1 Cs g -1 433 0.040487 0.089827 1 Cs g 1 + 212 0.026813 -0.012089 1 Cs g -2 216 0.012081 0.026814 1 Cs g 2 + Vector 224 Occ=0.000000D+00 E= 5.489729D+00 - MO Center= 8.9D-11, 1.1D-10, 3.0D-11, r^2= 1.7D-02 + MO Center= 4.3D-13, -1.3D-13, 2.1D-13, r^2= 1.7D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 423 -0.284578 -0.930433 1 Cs g 0 206 -0.054780 -0.178968 1 Cs g 1 - 204 0.178969 -0.054732 1 Cs g -1 432 0.041845 0.136812 1 Cs g 0 - 215 0.008051 0.026302 1 Cs g 1 213 -0.026302 0.008043 1 Cs g -1 - - Vector 225 Occ=0.000000D+00 E= 5.489761D+00 - MO Center= 2.1D-10, -3.6D-11, 8.1D-11, r^2= 2.6D-02 + 423 -0.939850 0.251757 1 Cs g 0 206 -0.180775 0.048425 1 Cs g 1 + 204 -0.048423 -0.180773 1 Cs g -1 432 0.138197 -0.037019 1 Cs g 0 + 215 0.026567 -0.007117 1 Cs g 1 213 0.007116 0.026567 1 Cs g -1 + + Vector 225 Occ=0.000000D+00 E= 5.489762D+00 + MO Center= 2.6D-15, -9.8D-14, -1.5D-14, r^2= 5.6D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 422 -0.190963 0.665919 1 Cs g -1 424 -0.665696 -0.191069 1 Cs g 1 - 205 0.229831 0.065939 1 Cs g 0 431 0.028080 -0.097919 1 Cs g -1 - 433 0.097886 0.028095 1 Cs g 1 214 -0.033777 -0.009691 1 Cs g 0 - + 424 -0.314426 -0.632943 1 Cs g 1 422 -0.607620 0.301837 1 Cs g -1 + 205 0.106153 0.213691 1 Cs g 0 433 0.046234 0.093070 1 Cs g 1 + 431 0.089346 -0.044383 1 Cs g -1 214 -0.015601 -0.031405 1 Cs g 0 + Vector 226 Occ=0.000000D+00 E= 5.489790D+00 - MO Center= 1.5D-10, -1.7D-11, -7.3D-11, r^2= 1.1D-02 + MO Center= 5.7D-14, -1.1D-13, -4.9D-14, r^2= 1.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 425 -0.691761 -0.090798 1 Cs g 2 421 0.090801 -0.691701 1 Cs g -2 - 206 0.145848 0.019121 1 Cs g 1 204 0.019172 -0.145837 1 Cs g -1 - 434 0.101720 0.013351 1 Cs g 2 430 -0.013352 0.101711 1 Cs g -2 - + 421 0.668502 -0.199635 1 Cs g -2 425 -0.199626 -0.668487 1 Cs g 2 + 204 0.140945 -0.042089 1 Cs g -1 206 0.042090 0.140942 1 Cs g 1 + 430 -0.098299 0.029355 1 Cs g -2 434 0.029354 0.098297 1 Cs g 2 + Vector 227 Occ=0.000000D+00 E= 5.489817D+00 - MO Center= 3.3D-11, 1.7D-10, 3.2D-10, r^2= 7.2D-03 + MO Center= 3.1D-14, -4.8D-14, -6.7D-14, r^2= 7.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 426 -0.419648 0.564161 1 Cs g 3 420 0.564712 0.417794 1 Cs g -3 - 203 0.096599 0.071712 1 Cs g -2 207 0.071601 -0.096467 1 Cs g 2 - 435 0.061708 -0.082957 1 Cs g 3 429 -0.083039 -0.061435 1 Cs g -3 - + 420 -0.118580 0.692804 1 Cs g -3 426 -0.692635 -0.118550 1 Cs g 3 + 207 0.118512 0.020319 1 Cs g 2 203 -0.020249 0.118505 1 Cs g -2 + 429 0.017437 -0.101874 1 Cs g -3 435 0.101849 0.017432 1 Cs g 3 + Vector 228 Occ=0.000000D+00 E= 5.489842D+00 - MO Center= -2.6D-10, -1.3D-10, -9.6D-12, r^2= 3.6D-03 + MO Center= 1.6D-14, -1.7D-14, -5.4D-14, r^2= 3.6D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 419 -0.646571 -0.288329 1 Cs g -4 427 -0.288136 0.646614 1 Cs g 4 - 428 0.095076 0.042398 1 Cs g -4 436 0.042370 -0.095083 1 Cs g 4 - 208 0.034577 -0.077574 1 Cs g 3 202 -0.077528 -0.034589 1 Cs g -3 - + 427 0.708319 0.000000 1 Cs g 4 419 -0.000000 0.707538 1 Cs g -4 + 436 -0.104156 -0.000000 1 Cs g 4 428 0.000000 -0.104041 1 Cs g -4 + 202 0.000005 0.084916 1 Cs g -3 208 -0.084911 -0.000005 1 Cs g 3 + Vector 229 Occ=0.000000D+00 E= 5.517370D+00 - MO Center= -2.2D-10, 3.9D-11, 1.6D-10, r^2= 3.7D-01 + MO Center= 8.2D-11, -1.2D-10, -8.4D-12, r^2= 3.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 148 1.774022 -0.375360 1 Cs d -2 152 0.375360 1.774021 1 Cs d 2 - 143 -1.150281 0.243384 1 Cs d -2 147 -0.243384 -1.150280 1 Cs d 2 - 153 -1.141871 0.241605 1 Cs d -2 157 -0.241605 -1.141871 1 Cs d 2 - 367 -0.875621 0.185270 1 Cs d -1 369 0.185270 0.875621 1 Cs d 1 - 362 0.567632 -0.120104 1 Cs d -1 364 -0.120103 -0.567632 1 Cs d 1 - + 152 -1.650129 0.751746 1 Cs d 2 148 0.751746 1.650129 1 Cs d -2 + 147 1.069948 -0.487434 1 Cs d 2 143 -0.487434 -1.069948 1 Cs d -2 + 157 1.062126 -0.483871 1 Cs d 2 153 -0.483871 -1.062126 1 Cs d -2 + 367 -0.371047 -0.814471 1 Cs d -1 369 -0.814471 0.371047 1 Cs d 1 + 362 0.240536 0.527990 1 Cs d -1 364 0.527990 -0.240536 1 Cs d 1 + Vector 230 Occ=0.000000D+00 E= 5.517548D+00 - MO Center= -1.5D-10, -5.7D-12, 3.8D-10, r^2= 2.8D-01 + MO Center= 7.2D-11, -1.2D-11, -3.9D-12, r^2= 2.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 368 0.552543 1.707404 1 Cs d 0 151 0.484783 1.497966 1 Cs d 1 - 149 -1.497915 0.484732 1 Cs d -1 363 -0.358207 -1.106889 1 Cs d 0 - 373 -0.355679 -1.099077 1 Cs d 0 146 -0.314347 -0.971324 1 Cs d 1 - 144 0.971291 -0.314314 1 Cs d -1 156 -0.312030 -0.964163 1 Cs d 1 - 154 0.964130 -0.311997 1 Cs d -1 378 0.152227 0.470394 1 Cs d 0 - - Vector 231 Occ=0.000000D+00 E= 5.517727D+00 - MO Center= -2.1D-10, -1.5D-10, 4.5D-10, r^2= 3.8D-01 + 368 1.794573 0.006335 1 Cs d 0 149 -0.005558 1.574416 1 Cs d -1 + 151 1.574416 0.005558 1 Cs d 1 363 -1.163400 -0.004107 1 Cs d 0 + 373 -1.155189 -0.004078 1 Cs d 0 144 0.003604 -1.020897 1 Cs d -1 + 146 -1.020897 -0.003604 1 Cs d 1 154 0.003577 -1.013370 1 Cs d -1 + 156 -1.013370 -0.003577 1 Cs d 1 378 0.494409 0.001745 1 Cs d 0 + + Vector 231 Occ=0.000000D+00 E= 5.517728D+00 + MO Center= 1.2D-11, -3.7D-12, -5.4D-12, r^2= 4.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 150 -1.822713 0.005053 1 Cs d 0 369 1.558138 -0.004319 1 Cs d 1 - 367 -0.004319 -1.558138 1 Cs d -1 145 1.181947 -0.003276 1 Cs d 0 - 155 1.173160 -0.003252 1 Cs d 0 364 -1.010162 0.002800 1 Cs d 1 - 362 0.002800 1.010162 1 Cs d -1 374 -1.002970 0.002780 1 Cs d 1 - 372 0.002780 1.002970 1 Cs d -1 160 -0.501956 0.001391 1 Cs d 0 - + 150 -0.602787 1.720189 1 Cs d 0 369 0.515289 -1.470495 1 Cs d 1 + 367 -1.470495 -0.515289 1 Cs d -1 145 0.390880 -1.115465 1 Cs d 0 + 155 0.387974 -1.107172 1 Cs d 0 364 -0.334069 0.953342 1 Cs d 1 + 362 0.953342 0.334069 1 Cs d -1 374 -0.331691 0.946555 1 Cs d 1 + 372 0.946555 0.331691 1 Cs d -1 160 -0.166001 0.473721 1 Cs d 0 + Vector 232 Occ=0.000000D+00 E= 5.517908D+00 - MO Center= -3.4D-10, -1.0D-09, 1.3D-09, r^2= 9.5D-02 + MO Center= 1.1D-11, -1.3D-11, -4.1D-12, r^2= 9.5D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 370 1.280103 1.270954 1 Cs d 2 366 -1.270954 1.280103 1 Cs d -2 - 365 -0.829942 -0.824011 1 Cs d 2 361 0.824011 -0.829942 1 Cs d -2 - 375 -0.823981 -0.818092 1 Cs d 2 371 0.818092 -0.823981 1 Cs d -2 - 149 -0.643871 0.648465 1 Cs d -1 151 -0.648426 -0.643753 1 Cs d 1 - 144 0.417538 -0.420517 1 Cs d -1 146 0.420492 0.417461 1 Cs d 1 - + 366 0.033083 1.803603 1 Cs d -2 370 1.803603 -0.033083 1 Cs d 2 + 361 -0.021449 -1.169348 1 Cs d -2 365 -1.169348 0.021449 1 Cs d 2 + 371 -0.021295 -1.160949 1 Cs d -2 375 -1.160949 0.021295 1 Cs d 2 + 151 -0.913629 0.016758 1 Cs d 1 149 0.016758 0.913629 1 Cs d -1 + 146 0.592471 -0.010868 1 Cs d 1 144 -0.010868 -0.592471 1 Cs d -1 + Vector 233 Occ=0.000000D+00 E= 5.585483D+00 - MO Center= 8.4D-09, 3.8D-09, 7.7D-10, r^2= 4.6D-01 + MO Center= 3.1D-11, -5.3D-11, -3.7D-12, r^2= 4.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 152 -0.426272 1.983187 1 Cs d 2 148 -1.982050 -0.426483 1 Cs d -2 - 147 0.280630 -1.305603 1 Cs d 2 143 1.304854 0.280769 1 Cs d -2 - 157 0.272146 -1.266131 1 Cs d 2 153 1.265405 0.272281 1 Cs d -2 - 162 -0.116126 0.540265 1 Cs d 2 158 -0.539955 -0.116184 1 Cs d -2 - 167 0.052769 -0.245501 1 Cs d 2 163 0.245360 0.052795 1 Cs d -2 - + 152 0.775360 -1.873886 1 Cs d 2 148 1.873886 0.775360 1 Cs d -2 + 147 -0.510447 1.233645 1 Cs d 2 143 -1.233645 -0.510447 1 Cs d -2 + 157 -0.495015 1.196349 1 Cs d 2 153 -1.196349 -0.495015 1 Cs d -2 + 162 0.211226 -0.510489 1 Cs d 2 158 0.510489 0.211226 1 Cs d -2 + 167 -0.095983 0.231970 1 Cs d 2 163 -0.231970 -0.095983 1 Cs d -2 + Vector 234 Occ=0.000000D+00 E= 5.585659D+00 - MO Center= -3.1D-10, 2.8D-10, 4.6D-10, r^2= 3.7D-01 + MO Center= 4.1D-11, -3.6D-11, -1.1D-10, r^2= 3.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 149 -1.684208 0.661378 1 Cs d -1 151 -0.661223 -1.683643 1 Cs d 1 - 144 1.108817 -0.435426 1 Cs d -1 146 0.435324 1.108445 1 Cs d 1 - 154 1.075231 -0.422236 1 Cs d -1 156 0.422138 1.074870 1 Cs d 1 - 370 -0.334931 -0.853431 1 Cs d 2 366 0.852449 -0.334992 1 Cs d -2 - 365 0.220459 0.561748 1 Cs d 2 361 -0.561101 0.220499 1 Cs d -2 - - Vector 235 Occ=0.000000D+00 E= 5.585833D+00 - MO Center= -5.3D-12, 1.9D-10, 8.5D-10, r^2= 5.4D-01 + 149 0.053994 1.808317 1 Cs d -1 151 -1.808317 0.053994 1 Cs d 1 + 144 -0.035548 -1.190526 1 Cs d -1 146 1.190526 -0.035548 1 Cs d 1 + 154 -0.034471 -1.154464 1 Cs d -1 156 1.154464 -0.034471 1 Cs d 1 + 366 -0.027349 -0.915947 1 Cs d -2 370 -0.915947 0.027349 1 Cs d 2 + 361 0.018002 0.602896 1 Cs d -2 365 0.602896 -0.018002 1 Cs d 2 + + Vector 235 Occ=0.000000D+00 E= 5.585834D+00 + MO Center= 1.6D-11, -1.2D-11, -7.6D-12, r^2= 3.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 150 2.209942 -0.010921 1 Cs d 0 145 -1.454997 0.007190 1 Cs d 0 - 155 -1.410841 0.006972 1 Cs d 0 367 -0.006324 -1.292511 1 Cs d -1 - 369 1.292487 -0.006450 1 Cs d 1 362 0.004163 0.850792 1 Cs d -1 - 364 -0.850777 0.004246 1 Cs d 1 372 0.004038 0.825223 1 Cs d -1 - 374 -0.825208 0.004118 1 Cs d 1 160 0.602006 -0.002975 1 Cs d 0 - + 150 -0.528617 2.145831 1 Cs d 0 145 0.348034 -1.412787 1 Cs d 0 + 155 0.337472 -1.369912 1 Cs d 0 367 1.255004 0.309165 1 Cs d -1 + 369 -0.309165 1.255004 1 Cs d 1 362 -0.826103 -0.203507 1 Cs d -1 + 364 0.203507 -0.826103 1 Cs d 1 372 -0.801276 -0.197391 1 Cs d -1 + 374 0.197391 -0.801276 1 Cs d 1 160 -0.143999 0.584541 1 Cs d 0 + Vector 236 Occ=0.000000D+00 E= 5.586008D+00 - MO Center= 1.6D-10, -1.1D-10, 3.4D-10, r^2= 1.8D-01 + MO Center= 1.8D-11, -7.6D-12, -3.1D-11, r^2= 1.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 368 0.588031 2.154084 1 Cs d 0 363 -0.387085 -1.417976 1 Cs d 0 - 373 -0.375430 -1.375279 1 Cs d 0 151 -0.335306 -1.228128 1 Cs d 1 - 149 1.227358 -0.335004 1 Cs d -1 146 0.220769 0.808614 1 Cs d 1 - 144 -0.808108 0.220571 1 Cs d -1 156 0.214057 0.784029 1 Cs d 1 - 154 -0.783537 0.213864 1 Cs d -1 378 0.160239 0.586988 1 Cs d 0 - - Vector 237 Occ=0.000000D+00 E= 5.586180D+00 - MO Center= 9.9D-11, -2.2D-10, 2.6D-10, r^2= 9.0D-02 + 368 2.232904 0.004819 1 Cs d 0 363 -1.469861 -0.003172 1 Cs d 0 + 373 -1.425602 -0.003077 1 Cs d 0 151 -1.272667 -0.002747 1 Cs d 1 + 149 0.002747 -1.272667 1 Cs d -1 146 0.837940 0.001808 1 Cs d 1 + 144 -0.001808 0.837940 1 Cs d -1 156 0.812462 0.001753 1 Cs d 1 + 154 -0.001753 0.812462 1 Cs d -1 378 0.608466 0.001313 1 Cs d 0 + + Vector 237 Occ=0.000000D+00 E= 5.586181D+00 + MO Center= 1.1D-11, -5.3D-11, 5.8D-12, r^2= 9.0D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 369 0.332474 1.787836 1 Cs d 1 367 -1.787836 0.332377 1 Cs d -1 - 364 -0.218867 -1.176930 1 Cs d 1 362 1.176930 -0.218803 1 Cs d -1 - 374 -0.212264 -1.141424 1 Cs d 1 372 1.141425 -0.212202 1 Cs d -1 - 148 -0.883785 0.163816 1 Cs d -2 152 -0.164366 -0.881230 1 Cs d 2 - 143 0.581917 -0.107863 1 Cs d -2 147 0.108224 0.580235 1 Cs d 2 - + 369 -1.504992 1.020726 1 Cs d 1 367 -1.020726 -1.504992 1 Cs d -1 + 364 0.990734 -0.671942 1 Cs d 1 362 0.671942 0.990734 1 Cs d -1 + 374 0.960846 -0.651672 1 Cs d 1 372 0.651672 0.960846 1 Cs d -1 + 148 -0.503848 -0.742891 1 Cs d -2 152 0.742891 -0.503848 1 Cs d 2 + 143 0.331753 0.489147 1 Cs d -2 147 -0.489147 0.331753 1 Cs d 2 + Vector 238 Occ=0.000000D+00 E= 5.586353D+00 - MO Center= 6.0D-12, -5.0D-12, -1.9D-12, r^2= 2.1D-07 + MO Center= 3.4D-18, -3.3D-18, 8.9D-18, r^2= 5.4D-13 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 366 -2.024270 -0.125614 1 Cs d -2 370 0.125777 -2.023855 1 Cs d 2 - 361 1.332625 0.082694 1 Cs d -2 365 -0.082802 1.332352 1 Cs d 2 - 371 1.292348 0.080195 1 Cs d -2 375 -0.080299 1.292083 1 Cs d 2 - 376 -0.551585 -0.034228 1 Cs d -2 380 0.034272 -0.551471 1 Cs d 2 - 381 0.250571 0.015549 1 Cs d -2 385 -0.015569 0.250519 1 Cs d 2 - + 370 2.027509 0.042887 1 Cs d 2 366 0.042887 -2.027509 1 Cs d -2 + 365 -1.334757 -0.028233 1 Cs d 2 361 -0.028233 1.334757 1 Cs d -2 + 375 -1.294416 -0.027380 1 Cs d 2 371 -0.027380 1.294416 1 Cs d -2 + 380 0.552467 0.011686 1 Cs d 2 376 0.011686 -0.552467 1 Cs d -2 + 385 -0.250972 -0.005309 1 Cs d 2 381 -0.005309 0.250972 1 Cs d -2 + Vector 239 Occ=0.000000D+00 E= 6.276152D+00 - MO Center= 5.6D-09, 2.5D-09, -2.2D-09, r^2= 1.3D+00 + MO Center= 7.4D-09, -1.0D-09, -3.0D-09, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 24 11.032477 0.000000 1 Cs s 23 -9.795393 0.000000 1 Cs s - 25 -7.794687 -0.000000 1 Cs s 26 4.641643 0.000000 1 Cs s - 22 4.236553 -0.000000 1 Cs s 27 -2.714815 -0.000000 1 Cs s - 28 1.556103 0.000000 1 Cs s 29 -0.848420 -0.000000 1 Cs s - 21 -0.794347 0.000000 1 Cs s 20 0.729323 -0.000000 1 Cs s - + 24 10.268371 4.034366 1 Cs s 23 -9.116967 -3.581988 1 Cs s + 25 -7.254829 -2.850368 1 Cs s 26 4.320164 1.697360 1 Cs s + 22 3.943131 1.549226 1 Cs s 27 -2.526788 -0.992756 1 Cs s + 28 1.448328 0.569037 1 Cs s 29 -0.789659 -0.310251 1 Cs s + 21 -0.739331 -0.290477 1 Cs s 20 0.678810 0.266699 1 Cs s + Vector 240 Occ=0.000000D+00 E= 6.278025D+00 - MO Center= 2.0D-16, -4.8D-16, 1.0D-17, r^2= 1.9D-13 + MO Center= 1.3D-16, -4.4D-17, -1.9D-16, r^2= 3.1D-14 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 242 3.204263 -10.556309 1 Cs s 241 -2.845283 9.373664 1 Cs s - 243 -2.263678 7.457592 1 Cs s 244 1.348055 -4.441110 1 Cs s - 240 1.230653 -4.054333 1 Cs s 245 -0.788409 2.597380 1 Cs s - 246 0.451813 -1.488479 1 Cs s 247 -0.246311 0.811461 1 Cs s - 239 -0.230690 0.759999 1 Cs s 238 0.211839 -0.697894 1 Cs s - + 242 -10.458753 3.509620 1 Cs s 241 9.287038 -3.116430 1 Cs s + 243 7.388674 -2.479400 1 Cs s 244 -4.400068 1.476521 1 Cs s + 240 -4.016865 1.347930 1 Cs s 245 2.573376 -0.863542 1 Cs s + 246 -1.474723 0.494869 1 Cs s 247 0.803962 -0.269784 1 Cs s + 239 0.752975 -0.252674 1 Cs s 238 -0.691444 0.232026 1 Cs s + Vector 241 Occ=0.000000D+00 E= 6.918296D+00 - MO Center= -4.4D-09, -7.0D-10, -5.7D-11, r^2= 3.3D-01 + MO Center= -2.7D-09, -4.0D-10, -3.4D-11, r^2= 3.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 1.118026 -2.917162 1 Cs py 77 2.917162 1.118026 1 Cs px - 297 -2.910406 -1.115437 1 Cs pz 75 -0.922980 2.408245 1 Cs py - 74 -2.408245 -0.922980 1 Cs px 294 2.402432 0.920752 1 Cs pz - 81 -0.768922 2.006277 1 Cs py 80 -2.006277 -0.768922 1 Cs px - 300 2.001804 0.767208 1 Cs pz 84 0.446991 -1.166293 1 Cs py - + 78 -0.504506 3.083066 1 Cs py 77 -3.083066 -0.504506 1 Cs px + 297 3.075925 0.503338 1 Cs pz 75 0.416492 -2.545206 1 Cs py + 74 2.545206 0.416492 1 Cs px 294 -2.539062 -0.415486 1 Cs pz + 81 0.346974 -2.120376 1 Cs py 80 2.120376 0.346974 1 Cs px + 300 -2.115650 -0.346200 1 Cs pz 84 -0.201703 1.232621 1 Cs py + Vector 242 Occ=0.000000D+00 E= 6.918577D+00 - MO Center= 1.8D-11, -5.9D-11, 1.6D-09, r^2= 2.2D-01 + MO Center= 8.5D-12, 3.3D-11, 2.5D-09, r^2= 2.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 79 -2.537159 -1.826952 1 Cs pz 296 1.822716 -2.531276 1 Cs py - 295 -2.531276 -1.822716 1 Cs px 76 2.094606 1.508280 1 Cs pz - 293 -1.504635 2.089544 1 Cs py 292 2.089544 1.504635 1 Cs px - 82 1.744888 1.256455 1 Cs pz 299 -1.253651 1.740993 1 Cs py - 298 1.740993 1.253651 1 Cs px 85 -1.014332 -0.730398 1 Cs pz - + 79 -2.955138 -1.020828 1 Cs pz 296 1.018461 -2.948286 1 Cs py + 295 -2.948286 -1.018461 1 Cs px 76 2.439677 0.842766 1 Cs pz + 293 -0.840730 2.433781 1 Cs py 292 2.433781 0.840730 1 Cs px + 82 2.032346 0.702057 1 Cs pz 299 -0.700490 2.027809 1 Cs py + 298 2.027809 0.700490 1 Cs px 85 -1.181436 -0.408117 1 Cs pz + Vector 243 Occ=0.000000D+00 E= 7.285453D+00 - MO Center= -7.8D-10, -3.2D-10, 1.4D-10, r^2= 4.7D-01 + MO Center= -4.7D-10, 9.8D-11, 9.1D-11, r^2= 4.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 77 -3.757362 0.918256 1 Cs px 78 -0.918257 -3.757362 1 Cs py - 74 3.233325 -0.790187 1 Cs px 75 0.790188 3.233325 1 Cs py - 80 2.510204 -0.613465 1 Cs px 81 0.613465 2.510204 1 Cs py - 83 -1.442550 0.352543 1 Cs px 84 -0.352543 -1.442549 1 Cs py - 71 -1.115902 0.272714 1 Cs px 72 -0.272714 -1.115902 1 Cs py - + 78 1.115392 -3.703628 1 Cs py 77 -3.703628 -1.115392 1 Cs px + 75 -0.959829 3.187086 1 Cs py 74 3.187086 0.959829 1 Cs px + 81 -0.745167 2.474306 1 Cs py 80 2.474306 0.745167 1 Cs px + 84 0.428228 -1.421920 1 Cs py 83 -1.421920 -0.428228 1 Cs px + 72 0.331261 -1.099943 1 Cs py 71 -1.099943 -0.331261 1 Cs px + Vector 244 Occ=0.000000D+00 E= 7.285736D+00 - MO Center= -1.5D-10, -4.5D-11, 1.6D-09, r^2= 6.0D-01 + MO Center= 5.6D-11, -3.8D-11, 7.7D-10, r^2= 5.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 79 4.379579 0.858541 1 Cs pz 76 -3.768877 -0.738824 1 Cs pz - 82 -2.925831 -0.573559 1 Cs pz 296 0.430241 -2.194744 1 Cs py - 295 -2.194743 -0.430242 1 Cs px 293 -0.370215 1.888538 1 Cs py - 292 1.888537 0.370216 1 Cs px 85 1.681386 0.329607 1 Cs pz - 299 -0.287448 1.466328 1 Cs py 298 1.466327 0.287449 1 Cs px - + 79 -4.207605 -1.487907 1 Cs pz 76 3.620884 1.280429 1 Cs pz + 82 2.810941 0.994014 1 Cs pz 296 -0.745636 2.108562 1 Cs py + 295 2.108562 0.745636 1 Cs px 293 0.641607 -1.814380 1 Cs py + 292 -1.814380 -0.641607 1 Cs px 85 -1.615362 -0.571230 1 Cs pz + 299 0.498166 -1.408749 1 Cs py 298 -1.408749 -0.498166 1 Cs px + Vector 245 Occ=0.000000D+00 E= 7.286018D+00 - MO Center= -3.0D-10, -3.2D-10, 5.5D-11, r^2= 1.6D-01 + MO Center= 9.2D-10, 4.8D-10, 3.5D-11, r^2= 1.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 297 -2.751171 -3.522621 1 Cs pz 294 2.367405 3.031245 1 Cs pz - 300 1.838043 2.353445 1 Cs pz 78 -1.757340 1.372484 1 Cs py - 77 -1.372484 -1.757340 1 Cs px 75 1.512337 -1.181137 1 Cs py - 74 1.181136 1.512337 1 Cs px 303 -1.056362 -1.352574 1 Cs pz - 81 1.173987 -0.916886 1 Cs py 80 0.916885 1.173988 1 Cs px - + 297 3.972099 2.049447 1 Cs pz 294 -3.418024 -1.763566 1 Cs pz + 300 -2.653739 -1.369225 1 Cs pz 77 1.981572 1.022413 1 Cs px + 78 1.022413 -1.981572 1 Cs py 74 -1.705307 -0.879871 1 Cs px + 75 -0.879871 1.705307 1 Cs py 303 1.525159 0.786922 1 Cs pz + 80 -1.323785 -0.683021 1 Cs px 81 -0.683021 1.323785 1 Cs py + Vector 246 Occ=0.000000D+00 E= 7.286300D+00 - MO Center= 3.4D-17, -1.3D-16, 7.1D-17, r^2= 5.4D-14 + MO Center= 2.2D-18, -2.6D-18, -2.6D-18, r^2= 5.3D-15 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 295 -0.840683 3.775455 1 Cs px 296 3.775454 0.840683 1 Cs py - 292 0.723437 -3.248909 1 Cs px 293 -3.248908 -0.723436 1 Cs py - 298 0.561644 -2.522309 1 Cs px 299 -2.522309 -0.561644 1 Cs py - 301 -0.322786 1.449612 1 Cs px 302 1.449612 0.322786 1 Cs py - 289 -0.249671 1.121259 1 Cs px 290 1.121259 0.249671 1 Cs py - + 295 -3.848639 -0.385726 1 Cs px 296 -0.385726 3.848639 1 Cs py + 292 3.311886 0.331931 1 Cs px 293 0.331931 -3.311886 1 Cs py + 298 2.571202 0.257696 1 Cs px 299 0.257696 -2.571202 1 Cs py + 301 -1.477711 -0.148102 1 Cs px 302 -0.148102 1.477711 1 Cs py + 289 -1.142993 -0.114555 1 Cs px 290 -0.114555 1.142993 1 Cs py + Vector 247 Occ=0.000000D+00 E= 1.711808D+01 - MO Center= 4.6D-11, 1.4D-11, 3.2D-12, r^2= 1.4D-01 + MO Center= -2.9D-11, -7.5D-11, -1.1D-12, r^2= 1.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 147 -0.789336 2.260499 1 Cs d 2 143 2.260499 0.789336 1 Cs d -2 - 138 -1.910289 -0.667047 1 Cs d -2 142 0.667047 -1.910289 1 Cs d 2 - 152 0.493587 -1.413533 1 Cs d 2 148 -1.413533 -0.493587 1 Cs d -2 - 364 -0.394495 1.128603 1 Cs d 1 362 -1.128601 -0.393691 1 Cs d -1 - 359 0.333371 -0.953736 1 Cs d 1 357 0.953734 0.332692 1 Cs d -1 - + 147 -2.347216 -0.472739 1 Cs d 2 143 -0.472739 2.347216 1 Cs d -2 + 142 1.983572 0.399500 1 Cs d 2 138 0.399500 -1.983572 1 Cs d -2 + 152 1.467759 0.295613 1 Cs d 2 148 0.295613 -1.467759 1 Cs d -2 + 362 0.236025 -1.171898 1 Cs d -1 364 -1.171898 -0.236025 1 Cs d 1 + 357 -0.199455 0.990322 1 Cs d -1 359 0.990322 0.199455 1 Cs d 1 + Vector 248 Occ=0.000000D+00 E= 1.711814D+01 - MO Center= 6.9D-12, 2.3D-11, -3.2D-10, r^2= 1.0D-01 + MO Center= -5.6D-12, -1.2D-12, 3.0D-12, r^2= 1.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 363 0.771121 2.263814 1 Cs d 0 144 -1.963385 0.668787 1 Cs d -1 - 146 0.668784 1.963381 1 Cs d 1 358 -0.651644 -1.913061 1 Cs d 0 - 139 1.659211 -0.565176 1 Cs d -1 141 -0.565174 -1.659208 1 Cs d 1 - 368 -0.482205 -1.415631 1 Cs d 0 149 1.227740 -0.418204 1 Cs d -1 - 151 -0.418203 -1.227738 1 Cs d 1 373 0.200471 0.588533 1 Cs d 0 - + 363 2.391550 -0.005541 1 Cs d 0 144 0.004806 2.074167 1 Cs d -1 + 146 2.074167 -0.004806 1 Cs d 1 358 -2.021005 0.004682 1 Cs d 0 + 139 -0.004061 -1.752830 1 Cs d -1 141 -1.752830 0.004061 1 Cs d 1 + 368 -1.495508 0.003465 1 Cs d 0 149 -0.003005 -1.297014 1 Cs d -1 + 151 -1.297014 0.003005 1 Cs d 1 373 0.621741 -0.001441 1 Cs d 0 + Vector 249 Occ=0.000000D+00 E= 1.711819D+01 - MO Center= -4.3D-09, -1.5D-09, -2.8D-09, r^2= 1.4D-01 + MO Center= -7.9D-12, -8.2D-12, -7.7D-12, r^2= 9.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 145 2.395734 -0.001756 1 Cs d 0 362 0.001736 2.071820 1 Cs d -1 - 364 -2.071660 0.001301 1 Cs d 1 140 -2.024585 0.001484 1 Cs d 0 - 357 -0.001467 -1.750819 1 Cs d -1 359 1.750684 -0.001099 1 Cs d 1 - 150 -1.498094 0.001098 1 Cs d 0 367 -0.001086 -1.295570 1 Cs d -1 - 369 1.295470 -0.000813 1 Cs d 1 155 0.622804 -0.000456 1 Cs d 0 - + 145 1.942238 1.402613 1 Cs d 0 364 -1.679574 -1.212926 1 Cs d 1 + 362 -1.212926 1.679574 1 Cs d -1 140 -1.641345 -1.185319 1 Cs d 0 + 359 1.419346 1.025000 1 Cs d 1 357 1.025000 -1.419346 1 Cs d -1 + 150 -1.214515 -0.877078 1 Cs d 0 369 1.050287 0.758478 1 Cs d 1 + 367 0.758478 -1.050287 1 Cs d -1 155 0.504912 0.364629 1 Cs d 0 + Vector 250 Occ=0.000000D+00 E= 1.711825D+01 - MO Center= -1.8D-13, 3.5D-13, -5.3D-11, r^2= 3.5D-02 + MO Center= -1.7D-13, -8.6D-13, -1.8D-12, r^2= 3.5D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 361 -2.085316 1.173744 1 Cs d -2 365 1.173744 2.085316 1 Cs d 2 - 356 1.762229 -0.991891 1 Cs d -2 360 -0.991891 -1.762229 1 Cs d 2 - 366 1.304007 -0.733975 1 Cs d -2 370 -0.733975 -1.304007 1 Cs d 2 - 144 -1.044184 0.587731 1 Cs d -1 146 -0.587728 -1.044179 1 Cs d 1 - 139 0.882421 -0.496681 1 Cs d -1 141 0.496679 0.882417 1 Cs d 1 - + 365 2.392571 -0.042722 1 Cs d 2 361 0.042722 2.392571 1 Cs d -2 + 360 -2.021880 0.036103 1 Cs d 2 356 -0.036103 -2.021880 1 Cs d -2 + 370 -1.496143 0.026715 1 Cs d 2 366 -0.026715 -1.496143 1 Cs d -2 + 146 -1.198034 0.021392 1 Cs d 1 144 0.021392 1.198034 1 Cs d -1 + 141 1.012437 -0.018078 1 Cs d 1 139 -0.018078 -1.012437 1 Cs d -1 + Vector 251 Occ=0.000000D+00 E= 1.730339D+01 - MO Center= 1.5D-11, -2.1D-10, 3.2D-12, r^2= 1.7D-01 + MO Center= 1.6D-11, 7.3D-11, -8.8D-13, r^2= 1.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 143 -0.341533 2.653731 1 Cs d -2 147 2.653731 0.341533 1 Cs d 2 - 138 0.291447 -2.264561 1 Cs d -2 142 -2.264560 -0.291447 1 Cs d 2 - 148 0.212527 -1.651344 1 Cs d -2 152 -1.651344 -0.212527 1 Cs d 2 - 153 -0.088187 0.685219 1 Cs d -2 157 0.685219 0.088187 1 Cs d 2 - 133 -0.085931 0.667690 1 Cs d -2 137 0.667690 0.085931 1 Cs d 2 - + 147 0.824766 -2.545328 1 Cs d 2 143 2.545328 0.824766 1 Cs d -2 + 142 -0.703814 2.172055 1 Cs d 2 138 -2.172055 -0.703814 1 Cs d -2 + 152 -0.513229 1.583888 1 Cs d 2 148 -1.583888 -0.513229 1 Cs d -2 + 157 0.212963 -0.657228 1 Cs d 2 153 0.657228 0.212963 1 Cs d -2 + 137 0.207515 -0.640415 1 Cs d 2 133 0.640415 0.207515 1 Cs d -2 + Vector 252 Occ=0.000000D+00 E= 1.730344D+01 - MO Center= 3.4D-12, -8.3D-12, 1.0D-10, r^2= 1.4D-01 + MO Center= 1.6D-11, -2.4D-12, -2.9D-11, r^2= 1.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 146 0.413848 2.356378 1 Cs d 1 144 2.356378 -0.413849 1 Cs d -1 - 141 -0.353158 -2.010821 1 Cs d 1 139 -2.010820 0.353159 1 Cs d -1 - 151 -0.257526 -1.466308 1 Cs d 1 149 -1.466307 0.257526 1 Cs d -1 - 361 -1.179914 0.207228 1 Cs d -2 365 0.207226 1.179914 1 Cs d 2 - 356 1.006864 -0.176835 1 Cs d -2 360 -0.176834 -1.006864 1 Cs d 2 - + 144 0.028563 2.392275 1 Cs d -1 146 -2.392275 0.028563 1 Cs d 1 + 139 -0.024374 -2.041453 1 Cs d -1 141 2.041453 -0.024374 1 Cs d 1 + 149 -0.017774 -1.488645 1 Cs d -1 151 1.488645 -0.017774 1 Cs d 1 + 365 -1.197889 0.014302 1 Cs d 2 361 -0.014302 -1.197889 1 Cs d -2 + 360 1.022203 -0.012205 1 Cs d 2 356 0.012205 1.022203 1 Cs d -2 + Vector 253 Occ=0.000000D+00 E= 1.730349D+01 - MO Center= 7.4D-12, 6.6D-12, 7.5D-13, r^2= 2.0D-01 + MO Center= -2.0D-11, 1.8D-11, -1.8D-11, r^2= 1.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 145 -2.929113 0.030525 1 Cs d 0 140 2.499572 -0.026048 1 Cs d 0 - 150 1.822701 -0.018995 1 Cs d 0 364 -1.694104 0.017484 1 Cs d 1 - 362 0.017815 1.693094 1 Cs d -1 359 1.445645 -0.014920 1 Cs d 1 - 357 -0.015202 -1.444784 1 Cs d -1 369 1.054210 -0.010880 1 Cs d 1 - 367 -0.011086 -1.053582 1 Cs d -1 155 -0.756323 0.007882 1 Cs d 0 - + 145 -2.080448 -2.062137 1 Cs d 0 140 1.775360 1.759734 1 Cs d 0 + 150 1.294602 1.283208 1 Cs d 0 362 -1.192318 1.202905 1 Cs d -1 + 364 -1.202905 -1.192318 1 Cs d 1 357 1.017452 -1.026486 1 Cs d -1 + 359 1.026486 1.017452 1 Cs d 1 367 0.741958 -0.748546 1 Cs d -1 + 369 0.748546 0.741958 1 Cs d 1 155 -0.537190 -0.532462 1 Cs d 0 + Vector 254 Occ=0.000000D+00 E= 1.730355D+01 - MO Center= 3.6D-12, -6.4D-12, 7.7D-11, r^2= 6.8D-02 + MO Center= -5.2D-11, -7.5D-13, -9.7D-12, r^2= 6.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 363 -1.046519 2.739625 1 Cs d 0 358 0.893038 -2.337836 1 Cs d 0 - 368 0.651229 -1.704817 1 Cs d 0 146 0.603325 -1.579417 1 Cs d 1 - 144 1.579409 0.603326 1 Cs d -1 141 -0.514852 1.347806 1 Cs d 1 - 139 -1.347800 -0.514852 1 Cs d -1 151 -0.375431 0.982824 1 Cs d 1 - 149 -0.982819 -0.375431 1 Cs d -1 373 -0.270230 0.707419 1 Cs d 0 - + 363 -2.932706 0.002653 1 Cs d 0 358 2.502600 -0.002264 1 Cs d 0 + 368 1.824968 -0.001651 1 Cs d 0 146 1.690726 -0.001529 1 Cs d 1 + 144 0.001529 1.690726 1 Cs d -1 141 -1.442792 0.001305 1 Cs d 1 + 139 -0.001305 -1.442792 1 Cs d -1 151 -1.052088 0.000952 1 Cs d 1 + 149 -0.000952 -1.052088 1 Cs d -1 373 -0.757276 0.000685 1 Cs d 0 + Vector 255 Occ=0.000000D+00 E= 1.730360D+01 - MO Center= 1.3D-11, -3.2D-11, 7.1D-13, r^2= 3.4D-02 + MO Center= -2.8D-11, -7.5D-12, 2.1D-13, r^2= 3.4D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 362 0.743798 -2.275732 1 Cs d -1 364 -2.274986 -0.743807 1 Cs d 1 - 357 -0.634716 1.941982 1 Cs d -1 359 1.941345 0.634723 1 Cs d 1 - 367 -0.462851 1.416143 1 Cs d -1 369 1.415679 0.462856 1 Cs d 1 - 147 1.136019 0.371359 1 Cs d 2 143 0.371358 -1.136018 1 Cs d -2 - 142 -0.969432 -0.316902 1 Cs d 2 138 -0.316902 0.969432 1 Cs d -2 - + 364 1.674378 1.710835 1 Cs d 1 362 -1.710835 1.674378 1 Cs d -1 + 359 -1.428821 -1.459931 1 Cs d 1 357 1.459931 -1.428821 1 Cs d -1 + 369 -1.041932 -1.064619 1 Cs d 1 367 1.064619 -1.041932 1 Cs d -1 + 143 -0.854169 0.835967 1 Cs d -2 147 -0.835967 -0.854169 1 Cs d 2 + 138 0.728913 -0.713380 1 Cs d -2 142 0.713380 0.728913 1 Cs d 2 + Vector 256 Occ=0.000000D+00 E= 1.730366D+01 - MO Center= -1.8D-15, -9.8D-15, 2.4D-16, r^2= 4.1D-09 + MO Center= -3.4D-19, -1.4D-19, 6.1D-19, r^2= 1.4D-16 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 361 0.988675 -2.486256 1 Cs d -2 365 2.486256 0.988676 1 Cs d 2 - 356 -0.843683 2.121638 1 Cs d -2 360 -2.121637 -0.843683 1 Cs d 2 - 366 -0.615232 1.547146 1 Cs d -2 370 -1.547146 -0.615233 1 Cs d 2 - 371 0.255292 -0.641993 1 Cs d -2 375 0.641993 0.255293 1 Cs d 2 - 351 0.248752 -0.625544 1 Cs d -2 355 0.625544 0.248752 1 Cs d 2 - + 361 0.001747 -2.675620 1 Cs d -2 365 2.675620 0.001747 1 Cs d 2 + 356 -0.001491 2.283231 1 Cs d -2 360 -2.283231 -0.001491 1 Cs d 2 + 366 -0.001087 1.664984 1 Cs d -2 370 -1.664983 -0.001087 1 Cs d 2 + 371 0.000451 -0.690890 1 Cs d -2 375 0.690890 0.000451 1 Cs d 2 + 351 0.000440 -0.673189 1 Cs d -2 355 0.673189 0.000440 1 Cs d 2 + Vector 257 Occ=0.000000D+00 E= 2.373866D+01 - MO Center= 1.3D-09, 2.8D-09, 2.8D-11, r^2= 1.1D-01 + MO Center= 1.0D-08, -6.0D-09, -1.6D-11, r^2= 1.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 72 -4.042682 1.923985 1 Cs py 71 -1.923985 -4.042682 1 Cs px - 291 1.923437 4.041531 1 Cs pz 75 3.944638 -1.877324 1 Cs py - 74 1.877324 3.944638 1 Cs px 294 -1.876812 -3.943563 1 Cs pz - 78 -2.356879 1.121681 1 Cs py 77 -1.121681 -2.356879 1 Cs px - 297 1.121385 2.356258 1 Cs pz 69 2.136621 -1.016856 1 Cs py - + 71 3.849513 -2.286098 1 Cs px 72 -2.286098 -3.849513 1 Cs py + 291 -3.848417 2.285447 1 Cs pz 74 -3.756154 2.230656 1 Cs px + 75 2.230656 3.756154 1 Cs py 294 3.755130 -2.230048 1 Cs pz + 77 2.244261 -1.332793 1 Cs px 78 -1.332793 -2.244261 1 Cs py + 297 -2.243670 1.332441 1 Cs pz 68 -2.034528 1.208239 1 Cs px + Vector 258 Occ=0.000000D+00 E= 2.373876D+01 - MO Center= -1.5D-11, -6.3D-13, 4.3D-09, r^2= 8.6D-02 + MO Center= -4.1D-12, 2.2D-11, 2.3D-10, r^2= 1.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 73 4.014208 -1.983668 1 Cs pz 290 1.983103 4.013064 1 Cs py - 289 4.013064 -1.983103 1 Cs px 76 -3.916843 1.935554 1 Cs pz - 293 -1.935026 -3.915775 1 Cs py 292 -3.915775 1.935026 1 Cs px - 79 2.340268 -1.156471 1 Cs pz 296 1.156166 2.339650 1 Cs py - 295 2.339650 -1.156166 1 Cs px 70 -2.121582 1.048405 1 Cs pz - + 73 -4.390029 -0.881166 1 Cs pz 289 -4.388777 -0.880915 1 Cs px + 290 0.880915 -4.388777 1 Cs py 76 4.283548 0.859793 1 Cs pz + 292 4.282380 0.859558 1 Cs px 293 -0.859558 4.282380 1 Cs py + 79 -2.559370 -0.513716 1 Cs pz 295 -2.558695 -0.513581 1 Cs px + 296 0.513581 -2.558695 1 Cs py 70 2.320210 0.465712 1 Cs pz + Vector 259 Occ=0.000000D+00 E= 2.409605D+01 - MO Center= -4.3D-10, -2.0D-09, 8.5D-10, r^2= 3.9D-01 + MO Center= 8.1D-10, 1.4D-08, -6.6D-09, r^2= 3.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 22 16.216905 0.000000 1 Cs s 23 -14.489366 -0.000000 1 Cs s - 21 -10.715233 -0.000000 1 Cs s 24 8.734377 0.000000 1 Cs s - 25 -4.252561 -0.000000 1 Cs s 20 3.395086 0.000000 1 Cs s - 26 2.223615 -0.000000 1 Cs s 27 -1.281796 0.000000 1 Cs s - 28 0.741836 -0.000000 1 Cs s 19 -0.739829 -0.000000 1 Cs s - + 22 -16.038058 2.402126 1 Cs s 23 14.329570 -2.146234 1 Cs s + 21 10.597061 -1.587192 1 Cs s 24 -8.638050 1.293778 1 Cs s + 25 4.205662 -0.629910 1 Cs s 20 -3.357644 0.502896 1 Cs s + 26 -2.199092 0.329373 1 Cs s 27 1.267660 -0.189866 1 Cs s + 28 -0.733654 0.109884 1 Cs s 19 0.731670 -0.109587 1 Cs s + Vector 260 Occ=0.000000D+00 E= 2.409696D+01 - MO Center= 2.5D-11, 7.9D-12, 1.2D-12, r^2= 2.2D-06 + MO Center= 2.5D-18, -2.1D-18, 5.4D-17, r^2= 3.2D-16 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 240 8.883962 -13.566930 1 Cs s 241 -7.937478 12.121529 1 Cs s - 239 -5.870113 8.964401 1 Cs s 242 4.784797 -7.306988 1 Cs s - 243 -2.329622 3.557626 1 Cs s 238 1.859935 -2.840354 1 Cs s - 244 1.218156 -1.860278 1 Cs s 245 -0.702195 1.072341 1 Cs s - 246 0.406374 -0.620584 1 Cs s 237 -0.405292 0.618932 1 Cs s - + 240 12.328319 -10.535674 1 Cs s 241 -11.014878 9.413219 1 Cs s + 239 -8.145984 6.961487 1 Cs s 242 6.639887 -5.674390 1 Cs s + 243 -3.232828 2.762747 1 Cs s 238 2.581040 -2.205735 1 Cs s + 244 1.690441 -1.444637 1 Cs s 245 -0.974440 0.832748 1 Cs s + 246 0.563927 -0.481927 1 Cs s 237 -0.562425 0.480644 1 Cs s + Vector 261 Occ=0.000000D+00 E= 2.487602D+01 - MO Center= 2.0D-09, 1.6D-09, -1.3D-12, r^2= 1.5D-01 + MO Center= -2.2D-09, 1.7D-09, 2.4D-11, r^2= 1.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 71 4.883254 -2.788887 1 Cs px 72 2.788887 4.883254 1 Cs py - 74 -4.628850 2.643594 1 Cs px 75 -2.643593 -4.628850 1 Cs py - 77 2.720871 -1.553923 1 Cs px 78 1.553923 2.720871 1 Cs py - 68 -2.697815 1.540755 1 Cs px 69 -1.540755 -2.697815 1 Cs py - 80 -1.210034 0.691065 1 Cs px 81 -0.691065 -1.210034 1 Cs py - + 71 -4.306545 -3.616315 1 Cs px 72 3.616315 -4.306545 1 Cs py + 74 4.082185 3.427915 1 Cs px 75 -3.427915 4.082185 1 Cs py + 77 -2.399538 -2.014953 1 Cs px 78 2.014953 -2.399538 1 Cs py + 68 2.379204 1.997878 1 Cs px 69 -1.997878 2.379204 1 Cs py + 80 1.067130 0.896096 1 Cs px 81 -0.896096 1.067130 1 Cs py + Vector 262 Occ=0.000000D+00 E= 2.487612D+01 - MO Center= -4.2D-12, -1.8D-11, -1.8D-09, r^2= 1.6D-01 + MO Center= 6.4D-11, -2.8D-11, 6.5D-09, r^2= 2.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 73 -5.795520 2.927414 1 Cs pz 76 5.493575 -2.774897 1 Cs pz - 79 -3.229159 1.631102 1 Cs pz 70 3.201820 -1.617293 1 Cs pz - 290 1.464104 2.898545 1 Cs py 289 2.898542 -1.464102 1 Cs px - 293 -1.387839 -2.747560 1 Cs py 292 -2.747557 1.387837 1 Cs px - 296 0.815787 1.615046 1 Cs py 295 1.615045 -0.815786 1 Cs px - + 73 -6.370097 -1.256848 1 Cs pz 76 6.038217 1.191366 1 Cs pz + 79 -3.549303 -0.700293 1 Cs pz 70 3.519253 0.694364 1 Cs pz + 289 3.185910 0.628594 1 Cs px 290 -0.628594 3.185910 1 Cs py + 292 -3.019956 -0.595850 1 Cs px 293 0.595850 -3.019956 1 Cs py + 295 1.775164 0.350247 1 Cs px 296 -0.350247 1.775164 1 Cs py + Vector 263 Occ=0.000000D+00 E= 2.487623D+01 - MO Center= -3.8D-10, -1.1D-09, 6.3D-12, r^2= 5.1D-02 + MO Center= -3.1D-09, 2.2D-09, 5.7D-12, r^2= 5.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 291 -1.712179 -6.264298 1 Cs pz 294 1.622987 5.937977 1 Cs pz - 297 -0.954009 -3.490404 1 Cs pz 288 0.945909 3.460770 1 Cs pz - 72 -3.131303 0.855858 1 Cs py 71 -0.855858 -3.131303 1 Cs px - 75 2.968156 -0.811266 1 Cs py 74 0.811266 2.968156 1 Cs px - 78 -1.744698 0.476867 1 Cs py 77 -0.476867 -1.744698 1 Cs px - + 291 -5.358089 3.669315 1 Cs pz 294 5.078974 -3.478172 1 Cs pz + 297 -2.985473 2.044505 1 Cs pz 288 2.960126 -2.027147 1 Cs pz + 72 1.834162 2.678321 1 Cs py 71 -2.678321 1.834162 1 Cs px + 75 -1.738598 -2.538775 1 Cs py 74 2.538775 -1.738598 1 Cs px + 78 1.021958 1.492306 1 Cs py 77 -1.492306 1.021958 1 Cs px + Vector 264 Occ=0.000000D+00 E= 2.487633D+01 - MO Center= 3.8D-17, -6.1D-16, 2.4D-15, r^2= 5.1D-14 + MO Center= -4.8D-18, 2.7D-17, -1.6D-16, r^2= 1.7D-15 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 289 5.479613 -1.264077 1 Cs px 290 -1.264077 -5.479611 1 Cs py - 292 -5.194155 1.198226 1 Cs px 293 1.198225 5.194153 1 Cs py - 295 3.053173 -0.704328 1 Cs px 296 -0.704328 -3.053172 1 Cs py - 286 -3.027275 0.698354 1 Cs px 287 0.698354 3.027274 1 Cs py - 298 -1.357815 0.313231 1 Cs px 299 0.313231 1.357815 1 Cs py - + 290 -1.881065 -5.299588 1 Cs py 289 5.299588 -1.881065 1 Cs px + 293 1.783072 5.023508 1 Cs py 292 -5.023508 1.783072 1 Cs px + 296 -1.048107 -2.952865 1 Cs py 295 2.952865 -1.048107 1 Cs px + 287 1.039216 2.927818 1 Cs py 286 -2.927818 1.039216 1 Cs px + 299 0.466117 1.313206 1 Cs py 298 -1.313206 0.466117 1 Cs px + Vector 265 Occ=0.000000D+00 E= 4.806728D+01 - MO Center= -2.1D-12, -2.3D-12, 8.2D-14, r^2= 5.3D-02 + MO Center= 7.5D-13, -2.8D-11, -1.5D-13, r^2= 5.3D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 138 1.609362 2.168430 1 Cs d -2 142 -2.168430 1.609362 1 Cs d 2 - 133 -1.573052 -2.119506 1 Cs d -2 137 2.119506 -1.573052 1 Cs d 2 - 143 -1.031315 -1.389578 1 Cs d -2 147 1.389578 -1.031315 1 Cs d 2 - 357 -0.804513 -1.093474 1 Cs d -1 359 -1.074473 0.804490 1 Cs d 1 - 352 0.786359 1.068799 1 Cs d -1 354 1.050227 -0.786337 1 Cs d 1 - + 142 -1.918165 1.900762 1 Cs d 2 138 1.900762 1.918165 1 Cs d -2 + 137 1.874888 -1.857878 1 Cs d 2 133 -1.857878 -1.874888 1 Cs d -2 + 147 1.229202 -1.218051 1 Cs d 2 143 -1.218051 -1.229202 1 Cs d -2 + 359 -0.958869 0.950170 1 Cs d 1 357 -0.950170 -0.958869 1 Cs d -1 + 354 0.937232 -0.928729 1 Cs d 1 352 0.928729 0.937231 1 Cs d -1 + Vector 266 Occ=0.000000D+00 E= 4.806730D+01 - MO Center= -6.4D-13, 2.6D-12, -2.5D-13, r^2= 4.0D-02 + MO Center= 7.0D-12, -2.1D-13, 8.6D-12, r^2= 4.0D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 358 -0.691117 2.609932 1 Cs d 0 353 0.675522 -2.551038 1 Cs d 0 - 139 -2.260780 -0.598639 1 Cs d -1 141 -0.598677 2.260762 1 Cs d 1 - 134 2.209773 0.585133 1 Cs d -1 136 0.585170 -2.209756 1 Cs d 1 - 363 0.442884 -1.672506 1 Cs d 0 144 1.448758 0.383621 1 Cs d -1 - 146 0.383645 -1.448746 1 Cs d 1 348 -0.291071 1.099198 1 Cs d 0 - + 358 -2.699938 0.000477 1 Cs d 0 353 2.639013 -0.000466 1 Cs d 0 + 141 -2.338735 0.000413 1 Cs d 1 139 -0.000413 -2.338735 1 Cs d -1 + 136 2.285970 -0.000404 1 Cs d 1 134 0.000404 2.285970 1 Cs d -1 + 363 1.730184 -0.000306 1 Cs d 0 146 1.498713 -0.000265 1 Cs d 1 + 144 0.000265 1.498713 1 Cs d -1 348 -1.137104 0.000201 1 Cs d 0 + Vector 267 Occ=0.000000D+00 E= 4.806732D+01 - MO Center= -2.2D-13, -1.9D-13, -9.5D-12, r^2= 5.3D-02 + MO Center= 3.7D-12, 2.2D-13, -2.6D-13, r^2= 9.0D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 140 -2.700556 0.003234 1 Cs d 0 135 2.639628 -0.003161 1 Cs d 0 - 359 2.342633 -0.006069 1 Cs d 1 357 0.000469 -2.333824 1 Cs d -1 - 354 -2.289772 0.005932 1 Cs d 1 352 -0.000458 2.281162 1 Cs d -1 - 145 1.730575 -0.002072 1 Cs d 0 364 -1.501215 0.003889 1 Cs d 1 - 362 -0.000300 1.495570 1 Cs d -1 130 -1.137376 0.001362 1 Cs d 0 - + 140 -1.108607 2.462632 1 Cs d 0 135 1.083596 -2.407073 1 Cs d 0 + 357 -2.132227 -0.959868 1 Cs d -1 359 0.959868 -2.132227 1 Cs d 1 + 352 2.084114 0.938209 1 Cs d -1 354 -0.938209 2.084114 1 Cs d 1 + 145 0.710420 -1.578109 1 Cs d 0 362 1.366382 0.615106 1 Cs d -1 + 364 -0.615106 1.366382 1 Cs d 1 130 -0.466905 1.037171 1 Cs d 0 + Vector 268 Occ=0.000000D+00 E= 4.806734D+01 - MO Center= -5.8D-13, 2.4D-13, -2.0D-13, r^2= 1.3D-02 + MO Center= 2.0D-12, -1.2D-13, -1.5D-12, r^2= 1.3D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 356 0.986926 -2.513323 1 Cs d -2 360 -2.513323 -0.986926 1 Cs d 2 - 351 -0.964656 2.456611 1 Cs d -2 355 2.456611 0.964656 1 Cs d 2 - 361 -0.632445 1.610597 1 Cs d -2 365 1.610597 0.632445 1 Cs d 2 - 139 0.493603 -1.256931 1 Cs d -1 141 1.256952 0.493543 1 Cs d 1 - 134 -0.482467 1.228574 1 Cs d -1 136 -1.228594 -0.482408 1 Cs d 1 - + 360 2.700180 -0.002108 1 Cs d 2 356 0.002108 2.700180 1 Cs d -2 + 355 -2.639252 0.002061 1 Cs d 2 351 -0.002061 -2.639252 1 Cs d -2 + 365 -1.730339 0.001351 1 Cs d 2 361 -0.001351 -1.730339 1 Cs d -2 + 139 0.001054 1.350391 1 Cs d -1 141 -1.350391 0.001054 1 Cs d 1 + 134 -0.001031 -1.319925 1 Cs d -1 136 1.319925 -0.001031 1 Cs d 1 + Vector 269 Occ=0.000000D+00 E= 4.854880D+01 - MO Center= -2.2D-12, 1.7D-12, 5.6D-14, r^2= 6.6D-02 + MO Center= 1.5D-11, 2.2D-11, -1.3D-13, r^2= 6.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 138 -1.058136 2.821533 1 Cs d -2 142 2.821507 1.058122 1 Cs d 2 - 133 1.041378 -2.776850 1 Cs d -2 137 -2.776824 -1.041365 1 Cs d 2 - 143 0.675806 -1.802046 1 Cs d -2 147 -1.802029 -0.675797 1 Cs d 2 - 128 -0.454900 1.212996 1 Cs d -2 132 1.212985 0.454894 1 Cs d 2 - 148 -0.320218 0.853865 1 Cs d -2 152 0.853857 0.320214 1 Cs d 2 - + 142 0.309555 2.997477 1 Cs d 2 138 -2.997477 0.309555 1 Cs d -2 + 137 -0.304653 -2.950007 1 Cs d 2 133 2.950007 -0.304653 1 Cs d -2 + 147 -0.197705 -1.914417 1 Cs d 2 143 1.914417 -0.197705 1 Cs d -2 + 132 0.133080 1.288635 1 Cs d 2 128 -1.288635 0.133080 1 Cs d -2 + 152 0.093679 0.907110 1 Cs d 2 148 -0.907110 0.093679 1 Cs d -2 + Vector 270 Occ=0.000000D+00 E= 4.854882D+01 - MO Center= 2.1D-12, -1.4D-12, 6.7D-13, r^2= 5.3D-02 + MO Center= 1.2D-11, -3.6D-13, -6.9D-12, r^2= 5.3D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 139 -1.629193 2.145966 1 Cs d -1 141 -2.144030 -1.630751 1 Cs d 1 - 134 1.603393 -2.111982 1 Cs d -1 136 2.110076 1.604926 1 Cs d 1 - 144 1.040527 -1.370577 1 Cs d -1 146 1.369341 1.041522 1 Cs d 1 - 356 0.815221 -1.072746 1 Cs d -2 360 -1.072742 -0.815124 1 Cs d 2 - 351 -0.802308 1.055754 1 Cs d -2 355 1.055750 0.802213 1 Cs d 2 - + 141 -2.695155 0.005947 1 Cs d 1 139 0.005947 2.695155 1 Cs d -1 + 136 2.652474 -0.005853 1 Cs d 1 134 -0.005853 -2.652474 1 Cs d -1 + 146 1.721331 -0.003798 1 Cs d 1 144 -0.003798 -1.721331 1 Cs d -1 + 360 -1.347886 0.002974 1 Cs d 2 356 -0.002974 -1.347886 1 Cs d -2 + 355 1.326536 -0.002927 1 Cs d 2 351 0.002927 1.326535 1 Cs d -2 + Vector 271 Occ=0.000000D+00 E= 4.854884D+01 - MO Center= 1.3D-12, 1.4D-12, -3.5D-12, r^2= 7.9D-02 + MO Center= 2.1D-13, -3.6D-13, -2.7D-14, r^2= 7.4D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 140 3.295093 -0.072199 1 Cs d 0 135 -3.242912 0.071056 1 Cs d 0 - 145 -2.104497 0.046112 1 Cs d 0 357 -0.032852 -1.919668 1 Cs d -1 - 352 0.032332 1.889261 1 Cs d -1 359 1.886047 -0.050535 1 Cs d 1 - 354 -1.856173 0.049735 1 Cs d 1 130 1.416585 -0.031039 1 Cs d 0 - 362 0.020982 1.226049 1 Cs d -1 364 -1.204576 0.032276 1 Cs d 1 - + 140 0.100959 -3.299191 1 Cs d 0 135 -0.099361 3.246946 1 Cs d 0 + 145 -0.064480 2.107114 1 Cs d 0 359 0.058302 -1.905225 1 Cs d 1 + 357 -1.905225 -0.058302 1 Cs d -1 354 -0.057379 1.875047 1 Cs d 1 + 352 1.875047 0.057379 1 Cs d -1 130 0.043403 -1.418347 1 Cs d 0 + 364 -0.037236 1.216824 1 Cs d 1 362 1.216824 0.037236 1 Cs d -1 + Vector 272 Occ=0.000000D+00 E= 4.854886D+01 - MO Center= 3.5D-13, -2.3D-13, 3.1D-14, r^2= 2.6D-02 + MO Center= -1.7D-11, -1.3D-13, 5.6D-13, r^2= 2.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 358 2.562770 -2.075772 1 Cs d 0 353 -2.522177 2.042894 1 Cs d 0 - 363 -1.636783 1.325749 1 Cs d 0 139 -1.197102 -1.480677 1 Cs d -1 - 141 -1.477878 1.199245 1 Cs d 1 134 1.178146 1.457230 1 Cs d -1 - 136 1.454475 -1.180254 1 Cs d 1 348 1.101746 -0.892383 1 Cs d 0 - 144 0.764561 0.945673 1 Cs d -1 146 0.943885 -0.765929 1 Cs d 1 - + 358 3.301341 -0.001995 1 Cs d 0 353 -3.249050 0.001963 1 Cs d 0 + 363 -2.108492 0.001274 1 Cs d 0 139 -0.001151 -1.905594 1 Cs d -1 + 141 -1.905594 0.001151 1 Cs d 1 134 0.001133 1.875418 1 Cs d -1 + 136 1.875418 -0.001133 1 Cs d 1 348 1.419261 -0.000858 1 Cs d 0 + 144 0.000735 1.217057 1 Cs d -1 146 1.217057 -0.000735 1 Cs d 1 + Vector 273 Occ=0.000000D+00 E= 4.854888D+01 - MO Center= 8.3D-14, -4.1D-13, -1.5D-14, r^2= 1.3D-02 + MO Center= -8.7D-12, -2.6D-12, 1.4D-14, r^2= 1.3D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 359 -2.398842 -1.254491 1 Cs d 1 357 1.255077 -2.372071 1 Cs d -1 - 354 2.360846 1.234621 1 Cs d 1 352 -1.235198 2.334499 1 Cs d -1 - 364 1.532086 0.801215 1 Cs d 1 362 -0.801589 1.514988 1 Cs d -1 - 138 0.627259 -1.192483 1 Cs d -2 142 1.192428 0.627239 1 Cs d 2 - 133 -0.617326 1.173600 1 Cs d -2 137 -1.173545 -0.617306 1 Cs d 2 - + 357 -0.011702 2.695386 1 Cs d -1 359 2.695386 0.011702 1 Cs d 1 + 352 0.011516 -2.652694 1 Cs d -1 354 -2.652694 -0.011516 1 Cs d 1 + 362 0.007474 -1.721483 1 Cs d -1 364 -1.721483 -0.007474 1 Cs d 1 + 138 -0.005849 1.347386 1 Cs d -2 142 -1.347385 -0.005849 1 Cs d 2 + 133 0.005757 -1.326049 1 Cs d -2 137 1.326049 0.005757 1 Cs d 2 + Vector 274 Occ=0.000000D+00 E= 4.854890D+01 - MO Center= -4.6D-15, -3.4D-15, 2.8D-15, r^2= 4.2D-07 + MO Center= -1.7D-20, -8.1D-20, 8.4D-19, r^2= 4.0D-16 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 356 -3.013441 -0.010047 1 Cs d -2 360 0.010156 -3.013360 1 Cs d 2 - 351 2.965712 0.009887 1 Cs d -2 355 -0.009995 2.965633 1 Cs d 2 - 361 1.924617 0.006417 1 Cs d -2 365 -0.006487 1.924565 1 Cs d 2 - 346 -1.295494 -0.004319 1 Cs d -2 350 0.004366 -1.295459 1 Cs d 2 - 366 -0.911943 -0.003040 1 Cs d -2 370 0.003074 -0.911919 1 Cs d 2 - + 356 -0.004361 -3.013423 1 Cs d -2 360 3.013423 -0.004361 1 Cs d 2 + 351 0.004292 2.965694 1 Cs d -2 355 -2.965694 0.004292 1 Cs d 2 + 361 0.002785 1.924605 1 Cs d -2 365 -1.924605 0.002785 1 Cs d 2 + 346 -0.001875 -1.295486 1 Cs d -2 350 1.295486 -0.001875 1 Cs d 2 + 366 -0.001320 -0.911938 1 Cs d -2 370 0.911938 -0.001320 1 Cs d 2 + Vector 275 Occ=0.000000D+00 E= 7.187238D+01 - MO Center= 2.5D-12, 3.8D-10, 3.7D-12, r^2= 3.8D-02 + MO Center= 4.9D-10, -3.6D-10, -7.5D-12, r^2= 3.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 69 5.690829 -0.066877 1 Cs py 68 0.066877 5.690829 1 Cs px - 288 -0.066874 -5.690595 1 Cs pz 72 -4.984931 0.058581 1 Cs py - 71 -0.058581 -4.984931 1 Cs px 291 0.058579 4.984734 1 Cs pz - 66 -3.738513 0.043934 1 Cs py 65 -0.043934 -3.738513 1 Cs px - 285 0.043932 3.738351 1 Cs pz 75 3.031537 -0.035626 1 Cs py - + 68 -4.439957 3.560448 1 Cs px 69 3.560448 4.439957 1 Cs py + 288 4.439775 -3.560301 1 Cs pz 71 3.889219 -3.118805 1 Cs px + 72 -3.118805 -3.889219 1 Cs py 291 -3.889065 3.118682 1 Cs pz + 65 2.916770 -2.338988 1 Cs px 66 -2.338988 -2.916770 1 Cs py + 285 -2.916643 2.338886 1 Cs pz 74 -2.365190 1.896671 1 Cs px + Vector 276 Occ=0.000000D+00 E= 7.187242D+01 - MO Center= -1.1D-12, -2.1D-13, 8.6D-11, r^2= 5.1D-03 + MO Center= -1.3D-11, 1.6D-11, 4.8D-10, r^2= 3.7D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 70 2.071716 -5.300839 1 Cs pz 287 5.300621 2.071630 1 Cs py - 286 2.071630 -5.300621 1 Cs px 73 -1.814737 4.643315 1 Cs pz - 290 -4.643131 -1.814665 1 Cs py 289 -1.814665 4.643131 1 Cs px - 67 -1.360986 3.482317 1 Cs pz 284 -3.482165 -1.360927 1 Cs py - 283 -1.360927 3.482165 1 Cs px 76 1.103614 -2.823786 1 Cs pz - + 70 -5.615113 -0.928123 1 Cs pz 286 -5.614882 -0.928085 1 Cs px + 287 0.928085 -5.614882 1 Cs py 73 4.918605 0.812997 1 Cs pz + 289 4.918411 0.812965 1 Cs px 290 -0.812965 4.918411 1 Cs py + 67 3.688774 0.609718 1 Cs pz 283 3.688614 0.609692 1 Cs px + 284 -0.609692 3.688614 1 Cs py 76 -2.991201 -0.494416 1 Cs pz + Vector 277 Occ=0.000000D+00 E= 7.503300D+01 - MO Center= 4.8D-09, 1.6D-08, 8.7D-12, r^2= 5.5D-02 + MO Center= 6.4D-10, -5.7D-10, 9.6D-12, r^2= 5.5D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 68 1.990671 -6.740129 1 Cs px 69 6.748972 1.924710 1 Cs py - 71 -1.709954 5.789662 1 Cs px 72 -5.797258 -1.653295 1 Cs py - 65 -1.351742 4.576807 1 Cs px 66 -4.582811 -1.306952 1 Cs py - 74 1.029290 -3.485030 1 Cs px 75 3.489603 0.995185 1 Cs py - 77 -0.488333 1.653425 1 Cs px 78 -1.655595 -0.472152 1 Cs py - + 68 5.365116 4.532149 1 Cs px 69 -4.532148 5.365116 1 Cs py + 71 -4.608548 -3.893043 1 Cs px 72 3.893042 -4.608548 1 Cs py + 65 -3.643120 -3.077503 1 Cs px 66 3.077503 -3.643120 1 Cs py + 74 2.774070 2.343379 1 Cs px 75 -2.343378 2.774070 1 Cs py + 77 -1.316120 -1.111784 1 Cs px 78 1.111784 -1.316120 1 Cs py + Vector 278 Occ=0.000000D+00 E= 7.503304D+01 - MO Center= -2.4D-10, -3.9D-11, 4.5D-08, r^2= 6.7D-02 + MO Center= 2.4D-12, -2.3D-12, -9.6D-10, r^2= 7.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 70 7.777556 -2.295069 1 Cs pz 73 -6.680794 1.971427 1 Cs pz - 67 -5.281262 1.558441 1 Cs pz 76 4.021437 -1.186681 1 Cs pz - 286 -3.889116 1.147615 1 Cs px 287 -1.147549 -3.888762 1 Cs py - 289 3.340692 -0.985784 1 Cs px 290 0.985727 3.340388 1 Cs py - 283 2.640855 -0.779274 1 Cs px 284 0.779228 2.640614 1 Cs py - + 70 -7.996250 -1.350791 1 Cs pz 73 6.868648 1.160307 1 Cs pz + 67 5.429763 0.917239 1 Cs pz 76 -4.134515 -0.698435 1 Cs pz + 286 3.998291 0.675423 1 Cs px 287 -0.675423 3.998290 1 Cs py + 289 -3.434472 -0.580179 1 Cs px 290 0.580178 -3.434471 1 Cs py + 283 -2.714989 -0.458638 1 Cs px 284 0.458637 -2.714988 1 Cs py + Vector 279 Occ=0.000000D+00 E= 7.503308D+01 - MO Center= -1.7D-12, -1.4D-12, -3.7D-13, r^2= 1.8D-02 + MO Center= 1.6D-10, -1.1D-10, -2.2D-12, r^2= 1.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 288 -8.037075 -1.077304 1 Cs pz 291 6.903724 0.925388 1 Cs pz - 285 5.457476 0.731530 1 Cs pz 294 -4.155629 -0.557028 1 Cs pz - 69 -0.483269 4.034441 1 Cs py 68 -4.002302 -0.593991 1 Cs px - 72 0.415120 -3.465518 1 Cs py 71 3.437911 0.510228 1 Cs px - 66 0.328159 -2.739543 1 Cs py 65 2.717719 0.403343 1 Cs px - + 288 -6.474925 4.882996 1 Cs pz 291 5.561861 -4.194419 1 Cs pz + 285 4.396717 -3.315738 1 Cs pz 294 -3.347907 2.524789 1 Cs pz + 69 2.441397 3.237329 1 Cs py 68 -3.237328 2.441397 1 Cs px + 72 -2.097120 -2.780812 1 Cs py 71 2.780811 -2.097119 1 Cs px + 66 -1.657804 -2.198272 1 Cs py 65 2.198272 -1.657804 1 Cs px + Vector 280 Occ=0.000000D+00 E= 7.503313D+01 - MO Center= -7.9D-11, -1.0D-11, -8.2D-13, r^2= 4.9D-07 + MO Center= 7.2D-18, 2.4D-18, 1.2D-16, r^2= 3.8D-16 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 286 6.894213 -1.339757 1 Cs px 287 -1.339695 -6.893997 1 Cs py - 289 -5.922021 1.150830 1 Cs px 290 1.150777 5.921837 1 Cs py - 283 -4.681431 0.909746 1 Cs px 284 0.909703 4.681285 1 Cs py - 292 3.564702 -0.692731 1 Cs px 293 -0.692699 -3.564591 1 Cs py - 295 -1.691226 0.328657 1 Cs px 296 0.328642 1.691173 1 Cs py - + 287 2.419182 6.593363 1 Cs py 286 -6.593363 2.419182 1 Cs px + 290 -2.078040 -5.663597 1 Cs py 289 5.663596 -2.078039 1 Cs px + 284 -1.642716 -4.477143 1 Cs py 283 4.477143 -1.642716 1 Cs px + 293 1.250855 3.409146 1 Cs py 292 -3.409146 1.250855 1 Cs px + 296 -0.593452 -1.617424 1 Cs py 295 1.617424 -0.593452 1 Cs px + Vector 281 Occ=0.000000D+00 E= 8.363600D+01 - MO Center= -4.5D-09, -1.7D-08, -4.5D-08, r^2= 1.2D-01 + MO Center= -2.1D-09, 6.9D-10, 5.8D-10, r^2= 1.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 21 -19.002138 -0.000000 1 Cs s 20 15.745511 0.000000 1 Cs s - 22 15.195454 0.000000 1 Cs s 23 -9.217818 -0.000000 1 Cs s - 19 -7.211412 -0.000000 1 Cs s 24 4.609387 0.000000 1 Cs s - 25 -2.116006 0.000000 1 Cs s 18 1.505951 0.000000 1 Cs s - 26 1.106219 -0.000000 1 Cs s 27 -0.643871 0.000000 1 Cs s - + 21 18.806704 2.718298 1 Cs s 20 -15.583570 -2.252430 1 Cs s + 22 -15.039171 -2.173743 1 Cs s 23 9.123014 1.318629 1 Cs s + 19 7.137243 1.031608 1 Cs s 24 -4.561980 -0.659383 1 Cs s + 25 2.094243 0.302699 1 Cs s 18 -1.490463 -0.215430 1 Cs s + 26 -1.094842 -0.158247 1 Cs s 27 0.637249 0.092107 1 Cs s + Vector 282 Occ=0.000000D+00 E= 8.363650D+01 - MO Center= 5.6D-19, 1.2D-18, 7.3D-18, r^2= 8.3D-17 + MO Center= -2.3D-19, 2.7D-19, -3.6D-19, r^2= 4.0D-18 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 239 -12.656388 14.173759 1 Cs s 238 10.487335 -11.744659 1 Cs s - 240 10.120931 -11.334326 1 Cs s 241 -6.139528 6.875594 1 Cs s - 237 -4.803190 5.379043 1 Cs s 242 3.070085 -3.438157 1 Cs s - 243 -1.409371 1.578341 1 Cs s 236 1.003044 -1.123299 1 Cs s - 244 0.736806 -0.825141 1 Cs s 245 -0.428854 0.480269 1 Cs s - + 239 -14.126868 12.708706 1 Cs s 238 11.705804 -10.530687 1 Cs s + 240 11.296829 -10.162768 1 Cs s 241 -6.852847 6.164907 1 Cs s + 237 -5.361247 4.823045 1 Cs s 242 3.426783 -3.082776 1 Cs s + 243 -1.573119 1.415197 1 Cs s 236 1.119583 -1.007191 1 Cs s + 244 0.822411 -0.739851 1 Cs s 245 -0.478680 0.430626 1 Cs s + Vector 283 Occ=0.000000D+00 E= 1.263444D+02 - MO Center= 1.8D-11, 3.2D-11, 2.5D-14, r^2= 2.1D-02 + MO Center= 2.1D-12, -2.4D-12, -2.2D-14, r^2= 2.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 128 1.271609 -2.541408 1 Cs d -2 132 2.541408 1.271609 1 Cs d 2 - 133 -1.214448 2.427168 1 Cs d -2 137 -2.427168 -1.214448 1 Cs d 2 - 138 0.800830 -1.600520 1 Cs d -2 142 1.600520 0.800830 1 Cs d 2 - 123 -0.677414 1.353864 1 Cs d -2 127 -1.353864 -0.677414 1 Cs d 2 - 347 -0.635702 1.289130 1 Cs d -1 349 1.252055 0.635795 1 Cs d 1 - + 132 1.918026 2.096994 1 Cs d 2 128 2.096994 -1.918026 1 Cs d -2 + 137 -1.831807 -2.002730 1 Cs d 2 133 -2.002730 1.831807 1 Cs d -2 + 142 1.207928 1.320638 1 Cs d 2 138 1.320638 -1.207928 1 Cs d -2 + 127 -1.021775 -1.117115 1 Cs d 2 123 -1.117115 1.021775 1 Cs d -2 + 349 0.958928 1.048404 1 Cs d 1 347 -1.048404 0.958928 1 Cs d -1 + Vector 284 Occ=0.000000D+00 E= 1.263444D+02 - MO Center= -5.0D-12, 4.8D-12, 4.7D-11, r^2= 1.6D-02 + MO Center= 2.3D-12, -3.8D-14, 8.7D-13, r^2= 1.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 348 2.040735 -1.977382 1 Cs d 0 353 -1.949001 1.888496 1 Cs d 0 - 131 1.767530 -1.712606 1 Cs d 1 129 1.712622 1.767437 1 Cs d -1 - 136 -1.688076 1.635621 1 Cs d 1 134 -1.635637 -1.687988 1 Cs d -1 - 358 1.285208 -1.245310 1 Cs d 0 141 1.113149 -1.078559 1 Cs d 1 - 139 1.078570 1.113091 1 Cs d -1 343 -1.087143 1.053394 1 Cs d 0 - + 348 -2.841666 0.000615 1 Cs d 0 353 2.713930 -0.000587 1 Cs d 0 + 129 -0.000532 -2.461172 1 Cs d -1 131 -2.461172 0.000532 1 Cs d 1 + 134 0.000508 2.350538 1 Cs d -1 136 2.350538 -0.000508 1 Cs d 1 + 358 -1.789616 0.000387 1 Cs d 0 139 -0.000335 -1.549989 1 Cs d -1 + 141 -1.549989 0.000335 1 Cs d 1 343 1.513817 -0.000327 1 Cs d 0 + Vector 285 Occ=0.000000D+00 E= 1.263444D+02 - MO Center= -3.5D-13, -7.9D-14, -2.0D-12, r^2= 2.1D-02 + MO Center= -1.1D-13, -2.8D-13, -1.9D-13, r^2= 4.4D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 130 -2.841681 0.006885 1 Cs d 0 135 2.713942 -0.006575 1 Cs d 0 - 349 2.470322 -0.001172 1 Cs d 1 347 -0.010752 -2.451179 1 Cs d -1 - 354 -2.359278 0.001119 1 Cs d 1 352 0.010269 2.340995 1 Cs d -1 - 140 -1.789624 0.004336 1 Cs d 0 359 1.555752 -0.000738 1 Cs d 1 - 357 -0.006772 -1.543697 1 Cs d -1 125 1.513827 -0.003668 1 Cs d 0 - + 130 -1.290447 -2.532099 1 Cs d 0 135 1.232439 2.418276 1 Cs d 0 + 347 2.192668 -1.117462 1 Cs d -1 349 1.117462 2.192668 1 Cs d 1 + 352 -2.094105 1.067230 1 Cs d -1 354 -1.067230 -2.094105 1 Cs d 1 + 140 -0.812693 -1.594656 1 Cs d 0 357 1.380892 -0.703752 1 Cs d -1 + 359 0.703752 1.380892 1 Cs d 1 125 0.687450 1.348905 1 Cs d 0 + Vector 286 Occ=0.000000D+00 E= 1.263444D+02 - MO Center= -4.8D-12, 4.8D-13, 3.1D-11, r^2= 5.3D-03 + MO Center= 3.6D-13, -1.8D-14, -1.9D-13, r^2= 5.3D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 350 -2.814108 -0.394642 1 Cs d 2 346 0.394642 -2.814108 1 Cs d -2 - 355 2.687610 0.376902 1 Cs d 2 351 -0.376902 2.687610 1 Cs d -2 - 360 -1.772261 -0.248537 1 Cs d 2 356 0.248537 -1.772261 1 Cs d -2 - 345 1.499137 0.210234 1 Cs d 2 341 -0.210234 1.499137 1 Cs d -2 - 131 1.407241 0.197282 1 Cs d 1 129 0.197395 -1.407116 1 Cs d -1 - + 350 -2.841764 0.003874 1 Cs d 2 346 -0.003874 -2.841764 1 Cs d -2 + 355 2.714023 -0.003700 1 Cs d 2 351 0.003700 2.714023 1 Cs d -2 + 360 -1.789678 0.002440 1 Cs d 2 356 -0.002440 -1.789678 1 Cs d -2 + 345 1.513869 -0.002064 1 Cs d 2 341 0.002064 1.513869 1 Cs d -2 + 131 1.421008 -0.001937 1 Cs d 1 129 -0.001937 -1.421008 1 Cs d -1 + Vector 287 Occ=0.000000D+00 E= 1.276042D+02 - MO Center= -2.7D-12, 1.0D-11, -1.4D-13, r^2= 2.6D-02 + MO Center= 2.1D-12, 3.1D-12, -2.2D-14, r^2= 2.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 132 1.967151 2.508356 1 Cs d 2 128 -2.512481 1.951471 1 Cs d -2 - 137 -1.868466 -2.382521 1 Cs d 2 133 2.386439 -1.853573 1 Cs d -2 - 142 1.229075 1.567219 1 Cs d 2 138 -1.569797 1.219278 1 Cs d -2 - 127 -1.059775 -1.351342 1 Cs d 2 123 1.353565 -1.051328 1 Cs d -2 - 147 -0.654843 -0.835005 1 Cs d 2 143 0.836378 -0.649624 1 Cs d -2 - + 132 -0.103317 3.183954 1 Cs d 2 128 -3.183953 -0.103317 1 Cs d -2 + 137 0.098134 -3.024226 1 Cs d 2 133 3.024226 0.098134 1 Cs d -2 + 142 -0.064553 1.989332 1 Cs d 2 138 -1.989332 -0.064553 1 Cs d -2 + 127 0.055661 -1.715312 1 Cs d 2 123 1.715311 0.055661 1 Cs d -2 + 147 0.034393 -1.059904 1 Cs d 2 143 1.059904 0.034393 1 Cs d -2 + Vector 288 Occ=0.000000D+00 E= 1.276043D+02 - MO Center= 1.1D-13, -5.0D-14, -8.9D-13, r^2= 2.1D-02 + MO Center= 1.9D-12, -5.9D-14, -1.9D-12, r^2= 2.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 129 1.045660 -2.650386 1 Cs d -1 131 2.650026 1.045762 1 Cs d 1 - 134 -0.993203 2.517425 1 Cs d -1 136 -2.517084 -0.993300 1 Cs d 1 - 139 0.653328 -1.655959 1 Cs d -1 141 1.655735 0.653391 1 Cs d 1 - 124 -0.563335 1.427859 1 Cs d -1 126 -1.427666 -0.563390 1 Cs d 1 - 350 1.325221 0.522945 1 Cs d 2 346 -0.522859 1.325220 1 Cs d -2 - + 131 2.849262 -0.002968 1 Cs d 1 129 -0.002968 -2.849262 1 Cs d -1 + 136 -2.706325 0.002819 1 Cs d 1 134 0.002819 2.706324 1 Cs d -1 + 141 1.780217 -0.001854 1 Cs d 1 139 -0.001854 -1.780217 1 Cs d -1 + 126 -1.535001 0.001599 1 Cs d 1 124 0.001599 1.535001 1 Cs d -1 + 350 1.424758 -0.001484 1 Cs d 2 346 0.001484 1.424756 1 Cs d -2 + Vector 289 Occ=0.000000D+00 E= 1.276043D+02 - MO Center= 2.6D-13, 9.5D-13, -1.5D-12, r^2= 3.1D-02 + MO Center= -1.4D-13, 2.7D-13, -7.8D-14, r^2= 2.4D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 130 3.441994 -0.572952 1 Cs d 0 135 -3.269321 0.544209 1 Cs d 0 - 140 2.150555 -0.357980 1 Cs d 0 347 -0.330866 -1.987580 1 Cs d -1 - 349 1.987243 -0.330780 1 Cs d 1 352 0.314267 1.887871 1 Cs d -1 - 354 -1.887551 0.314186 1 Cs d 1 125 -1.854328 0.308670 1 Cs d 0 - 357 -0.206725 -1.241840 1 Cs d -1 359 1.241629 -0.206672 1 Cs d 1 - + 130 -0.973042 -3.351151 1 Cs d 0 135 0.924228 3.183035 1 Cs d 0 + 140 -0.607956 -2.093797 1 Cs d 0 349 -0.561836 -1.934959 1 Cs d 1 + 347 -1.934959 0.561836 1 Cs d -1 354 0.533651 1.837890 1 Cs d 1 + 352 1.837890 -0.533651 1 Cs d -1 125 0.524213 1.805387 1 Cs d 0 + 359 -0.351035 -1.208962 1 Cs d 1 357 -1.208962 0.351035 1 Cs d -1 + Vector 290 Occ=0.000000D+00 E= 1.276043D+02 - MO Center= -1.3D-13, -2.9D-14, -2.2D-13, r^2= 1.0D-02 + MO Center= -6.6D-13, -2.4D-14, -4.2D-13, r^2= 1.0D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 348 3.325731 -1.055457 1 Cs d 0 353 -3.158892 1.002509 1 Cs d 0 - 358 2.077916 -0.659449 1 Cs d 0 131 -1.920793 0.608988 1 Cs d 1 - 129 -0.609640 -1.919091 1 Cs d -1 136 1.824434 -0.578437 1 Cs d 1 - 134 0.579057 1.822817 1 Cs d -1 343 -1.791691 0.568612 1 Cs d 0 - 141 -1.200110 0.380495 1 Cs d 1 139 -0.380903 -1.199046 1 Cs d -1 - + 348 3.489806 -0.000554 1 Cs d 0 353 -3.314737 0.000526 1 Cs d 0 + 358 2.180430 -0.000346 1 Cs d 0 129 -0.000320 -2.014663 1 Cs d -1 + 131 -2.014662 0.000320 1 Cs d 1 134 0.000304 1.913594 1 Cs d -1 + 136 1.913594 -0.000304 1 Cs d 1 343 -1.880084 0.000298 1 Cs d 0 + 139 -0.000200 -1.258759 1 Cs d -1 141 -1.258759 0.000200 1 Cs d 1 + Vector 291 Occ=0.000000D+00 E= 1.276043D+02 - MO Center= 5.7D-14, 4.9D-13, -1.1D-14, r^2= 5.1D-03 + MO Center= -2.3D-13, 1.8D-13, 2.3D-16, r^2= 5.2D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 349 -2.755853 0.724767 1 Cs d 1 347 -0.724683 -2.755367 1 Cs d -1 - 354 2.617603 -0.688408 1 Cs d 1 352 0.688329 2.617141 1 Cs d -1 - 359 -1.721856 0.452834 1 Cs d 1 357 -0.452782 -1.721552 1 Cs d -1 - 344 1.484678 -0.390458 1 Cs d 1 342 0.390413 1.484416 1 Cs d -1 - 128 -0.348058 -1.388821 1 Cs d -2 132 1.366546 -0.376603 1 Cs d 2 - + 347 -2.513151 1.342740 1 Cs d -1 349 1.342740 2.513151 1 Cs d 1 + 352 2.387076 -1.275380 1 Cs d -1 354 -1.275380 -2.387076 1 Cs d 1 + 357 -1.570216 0.838944 1 Cs d -1 359 0.838944 1.570216 1 Cs d 1 + 342 1.353925 -0.723383 1 Cs d -1 344 -0.723383 -1.353925 1 Cs d 1 + 128 -1.256465 0.671311 1 Cs d -2 132 -0.671311 -1.256464 1 Cs d 2 + Vector 292 Occ=0.000000D+00 E= 1.276043D+02 - MO Center= -1.4D-14, -1.2D-14, -2.9D-17, r^2= 1.5D-06 + MO Center= -1.3D-20, -2.1D-20, 3.3D-19, r^2= 5.6D-16 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 346 3.182263 -0.145811 1 Cs d -2 350 0.145534 3.182155 1 Cs d 2 - 351 -3.022620 0.138497 1 Cs d -2 355 -0.138233 -3.022518 1 Cs d 2 - 356 1.988276 -0.091103 1 Cs d -2 360 0.090930 1.988209 1 Cs d 2 - 341 -1.714400 0.078554 1 Cs d -2 345 -0.078405 -1.714342 1 Cs d 2 - 361 -1.059342 0.048539 1 Cs d -2 365 -0.048447 -1.059306 1 Cs d 2 - + 346 0.000926 -3.185631 1 Cs d -2 350 3.185630 0.000926 1 Cs d 2 + 351 -0.000879 3.025820 1 Cs d -2 355 -3.025819 -0.000879 1 Cs d 2 + 356 0.000578 -1.990380 1 Cs d -2 360 1.990380 0.000578 1 Cs d 2 + 341 -0.000499 1.716214 1 Cs d -2 345 -1.716214 -0.000499 1 Cs d 2 + 361 -0.000308 1.060463 1 Cs d -2 365 -1.060463 -0.000308 1 Cs d 2 + Vector 293 Occ=0.000000D+00 E= 2.002281D+02 - MO Center= -3.2D-11, -2.0D-11, -6.5D-11, r^2= 1.4D-02 + MO Center= 2.2D-12, 2.3D-13, -1.9D-13, r^2= 1.4D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 66 1.678710 5.365358 1 Cs py 65 -5.365358 1.678710 1 Cs px - 285 5.365318 -1.678698 1 Cs pz 69 -1.447803 -4.627352 1 Cs py - 68 4.627352 -1.447803 1 Cs px 288 -4.627319 1.447793 1 Cs pz - 63 -1.310238 -4.187678 1 Cs py 62 4.187678 -1.310238 1 Cs px - 282 -4.187645 1.310228 1 Cs pz 72 0.937453 2.996213 1 Cs py - + 65 -4.488877 3.384541 1 Cs px 66 3.384541 4.488877 1 Cs py + 285 4.488844 -3.384516 1 Cs pz 68 3.871431 -2.918997 1 Cs px + 69 -2.918997 -3.871431 1 Cs py 288 -3.871403 2.918976 1 Cs pz + 62 3.503582 -2.641644 1 Cs px 63 -2.641644 -3.503582 1 Cs py + 282 -3.503554 2.641623 1 Cs pz 71 -2.506754 1.890052 1 Cs px + Vector 294 Occ=0.000000D+00 E= 2.002281D+02 - MO Center= -7.6D-11, 4.3D-11, -7.7D-13, r^2= 1.4D-02 + MO Center= -3.2D-12, 1.5D-12, 3.0D-11, r^2= 1.4D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 67 -5.517944 -1.075911 1 Cs pz 284 1.075903 -5.517904 1 Cs py - 283 -5.517904 -1.075903 1 Cs px 70 4.758950 0.927919 1 Cs pz - 287 -0.927912 4.758915 1 Cs py 286 4.758915 0.927912 1 Cs px - 64 4.306772 0.839752 1 Cs pz 281 -0.839745 4.306738 1 Cs py - 280 4.306738 0.839745 1 Cs px 73 -3.081422 -0.600828 1 Cs pz - + 67 5.544862 0.927255 1 Cs pz 283 5.544821 0.927248 1 Cs px + 284 -0.927248 5.544821 1 Cs py 70 -4.782165 -0.799711 1 Cs pz + 286 -4.782130 -0.799705 1 Cs px 287 0.799705 -4.782130 1 Cs py + 64 -4.327781 -0.723725 1 Cs pz 280 -4.327747 -0.723719 1 Cs px + 281 0.723719 -4.327747 1 Cs py 73 3.096454 0.517813 1 Cs pz + Vector 295 Occ=0.000000D+00 E= 2.085061D+02 - MO Center= 8.4D-12, -1.1D-11, -1.5D-11, r^2= 2.0D-02 + MO Center= 9.7D-12, -1.4D-11, 1.9D-12, r^2= 2.0D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 66 6.845858 0.512321 1 Cs py 65 0.512299 -6.845842 1 Cs px - 69 -5.822684 -0.435750 1 Cs py 68 -0.435731 5.822671 1 Cs px - 63 -5.487669 -0.410679 1 Cs py 62 -0.410661 5.487657 1 Cs px - 72 3.747678 0.280464 1 Cs py 71 0.280451 -3.747669 1 Cs px - 60 2.289614 0.171347 1 Cs py 59 0.171340 -2.289609 1 Cs px - + 65 -5.240864 -4.434127 1 Cs px 66 4.434125 -5.240862 1 Cs py + 68 4.457571 3.771408 1 Cs px 69 -3.771406 4.457569 1 Cs py + 62 4.201100 3.554416 1 Cs px 63 -3.554414 4.201098 1 Cs py + 71 -2.869045 -2.427407 1 Cs px 72 2.427405 -2.869044 1 Cs py + 59 -1.752820 -1.483005 1 Cs px 60 1.483004 -1.752819 1 Cs py + Vector 296 Occ=0.000000D+00 E= 2.085062D+02 - MO Center= 7.9D-11, -4.5D-11, 1.2D-11, r^2= 1.5D-02 + MO Center= -2.5D-12, -4.2D-13, -3.2D-11, r^2= 2.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 67 5.975392 5.208826 1 Cs pz 70 -5.082317 -4.430321 1 Cs pz - 64 -4.789901 -4.175418 1 Cs pz 73 3.271152 2.851505 1 Cs pz - 283 -2.987719 -2.604437 1 Cs px 284 2.604430 -2.987721 1 Cs py - 286 2.541178 2.215181 1 Cs px 287 -2.215175 2.541180 1 Cs py - 280 2.394967 2.087727 1 Cs px 281 -2.087722 2.394969 1 Cs py - + 67 -7.829940 -1.236613 1 Cs pz 70 6.659687 1.051790 1 Cs pz + 64 6.276515 0.991274 1 Cs pz 73 -4.286401 -0.676968 1 Cs pz + 283 3.915004 0.618312 1 Cs px 284 -0.618310 3.914998 1 Cs py + 286 -3.329872 -0.525900 1 Cs px 287 0.525898 -3.329867 1 Cs py + 280 -3.138283 -0.495642 1 Cs px 281 0.495640 -3.138278 1 Cs py + Vector 297 Occ=0.000000D+00 E= 2.085062D+02 - MO Center= -2.1D-12, 2.7D-12, 6.5D-12, r^2= 6.8D-03 + MO Center= 2.2D-12, -2.2D-12, -5.4D-13, r^2= 6.8D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 285 0.319862 -7.920577 1 Cs pz 288 -0.272056 6.736777 1 Cs pz - 282 -0.256403 6.349167 1 Cs pz 291 0.175104 -4.336019 1 Cs pz - 65 0.159912 -3.960273 1 Cs px 66 -3.960241 -0.159948 1 Cs py - 68 -0.136012 3.368375 1 Cs px 69 3.368348 0.136042 1 Cs py - 62 -0.128186 3.174573 1 Cs px 63 3.174547 0.128215 1 Cs py - + 285 -5.464711 5.742368 1 Cs pz 288 4.647962 -4.884120 1 Cs pz + 282 4.380534 -4.603105 1 Cs pz 291 -2.991587 3.143586 1 Cs pz + 66 2.871163 2.732335 1 Cs py 65 -2.732332 2.871159 1 Cs px + 69 -2.442043 -2.323963 1 Cs py 68 2.323961 -2.442039 1 Cs px + 63 -2.301537 -2.190252 1 Cs py 62 2.190250 -2.301534 1 Cs px + Vector 298 Occ=0.000000D+00 E= 2.085062D+02 - MO Center= 1.6D-15, -9.4D-16, 1.1D-16, r^2= 4.2D-11 + MO Center= -1.0D-18, -3.8D-19, 4.6D-19, r^2= 4.2D-15 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 284 1.333604 -6.734216 1 Cs py 283 6.734213 1.333608 1 Cs px - 287 -1.134285 5.727728 1 Cs py 286 -5.727726 -1.134288 1 Cs px - 281 -1.069023 5.398175 1 Cs py 280 -5.398173 -1.069025 1 Cs px - 290 0.730065 -3.686561 1 Cs py 289 3.686559 0.730067 1 Cs px - 278 0.446027 -2.252274 1 Cs py 277 2.252273 0.446028 1 Cs px - + 284 -2.247425 -6.486698 1 Cs py 283 6.486695 -2.247423 1 Cs px + 287 1.911528 5.517204 1 Cs py 286 -5.517201 1.911526 1 Cs px + 281 1.801545 5.199764 1 Cs py 280 -5.199762 1.801544 1 Cs px + 290 -1.230324 -3.551060 1 Cs py 289 3.551059 -1.230323 1 Cs px + 278 -0.751656 -2.169491 1 Cs py 277 2.169490 -0.751656 1 Cs px + Vector 299 Occ=0.000000D+00 E= 2.678698D+02 - MO Center= 5.5D-12, -1.8D-11, -2.6D-11, r^2= 3.9D-02 + MO Center= -5.7D-11, 7.3D-11, 1.8D-11, r^2= 3.9D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 20 -17.604699 -0.000000 1 Cs s 19 16.751915 0.000000 1 Cs s - 21 13.721708 0.000000 1 Cs s 18 -9.939385 -0.000000 1 Cs s - 22 -8.743818 -0.000000 1 Cs s 23 4.852291 0.000000 1 Cs s - 17 2.789444 0.000000 1 Cs s 24 -2.381593 -0.000000 1 Cs s - 25 1.099957 -0.000000 1 Cs s 16 -0.600789 -0.000000 1 Cs s - + 20 -17.603268 -0.224477 1 Cs s 19 16.750554 0.213603 1 Cs s + 21 13.720593 0.174965 1 Cs s 18 -9.938577 -0.126737 1 Cs s + 22 -8.743107 -0.111492 1 Cs s 23 4.851897 0.061871 1 Cs s + 17 2.789217 0.035568 1 Cs s 24 -2.381399 -0.030368 1 Cs s + 25 1.099867 0.014026 1 Cs s 16 -0.600740 -0.007661 1 Cs s + Vector 300 Occ=0.000000D+00 E= 2.678701D+02 - MO Center= 1.0D-20, 3.4D-20, 9.0D-20, r^2= 2.3D-18 + MO Center= 5.2D-22, -8.8D-21, 6.1D-21, r^2= 5.5D-20 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 238 7.630578 -15.865034 1 Cs s 237 -7.260950 15.096527 1 Cs s - 239 -5.947534 12.365751 1 Cs s 236 4.308129 -8.957201 1 Cs s - 240 3.789918 -7.879768 1 Cs s 241 -2.103177 4.372797 1 Cs s - 235 -1.209058 2.513800 1 Cs s 242 1.032278 -2.146250 1 Cs s - 243 -0.476766 0.991263 1 Cs s 234 0.260406 -0.541421 1 Cs s - + 238 -11.795771 13.068466 1 Cs s 237 11.224380 -12.435425 1 Cs s + 239 9.194028 -10.186011 1 Cs s 236 -6.659746 7.378294 1 Cs s + 240 -5.858666 6.490782 1 Cs s 241 3.251207 -3.601994 1 Cs s + 235 1.869029 -2.070686 1 Cs s 242 -1.595753 1.767925 1 Cs s + 243 0.737011 -0.816530 1 Cs s 234 -0.402550 0.445983 1 Cs s + Vector 301 Occ=0.000000D+00 E= 3.180599D+02 - MO Center= 7.0D-13, -2.7D-14, 5.9D-15, r^2= 8.5D-03 + MO Center= 4.6D-13, -1.4D-13, -2.9D-15, r^2= 8.5D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 127 -2.002905 1.834904 1 Cs d 2 123 1.834904 2.002905 1 Cs d -2 - 132 1.824178 -1.671168 1 Cs d 2 128 -1.671168 -1.824178 1 Cs d -2 - 137 -1.254883 1.149625 1 Cs d 2 133 1.149625 1.254883 1 Cs d -2 - 122 1.238206 -1.134347 1 Cs d 2 118 -1.134347 -1.238206 1 Cs d -2 - 344 -1.032099 0.917619 1 Cs d 1 342 -0.917232 -0.970749 1 Cs d -1 - + 127 1.886486 -1.954721 1 Cs d 2 123 -1.954721 -1.886486 1 Cs d -2 + 132 -1.718147 1.780293 1 Cs d 2 128 1.780293 1.718147 1 Cs d -2 + 137 1.181943 -1.224694 1 Cs d 2 133 -1.224694 -1.181943 1 Cs d -2 + 122 -1.166235 1.208419 1 Cs d 2 118 1.208419 1.166235 1 Cs d -2 + 342 0.977332 0.943216 1 Cs d -1 344 0.943216 -0.977332 1 Cs d 1 + Vector 302 Occ=0.000000D+00 E= 3.180599D+02 - MO Center= 5.6D-13, -6.4D-14, -7.9D-13, r^2= 6.4D-03 + MO Center= 3.5D-13, -4.9D-15, -1.2D-13, r^2= 6.4D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 343 -2.702548 0.264096 1 Cs d 0 348 2.461389 -0.240529 1 Cs d 0 - 126 -2.341238 0.228827 1 Cs d 1 124 -0.228613 -2.339849 1 Cs d -1 - 131 2.132319 -0.208408 1 Cs d 1 129 0.208213 2.131054 1 Cs d -1 - 353 -1.693232 0.165464 1 Cs d 0 338 1.670729 -0.163265 1 Cs d 0 - 136 -1.466859 0.143367 1 Cs d 1 134 -0.143233 -1.465989 1 Cs d -1 - + 343 2.716509 -0.000070 1 Cs d 0 348 -2.474104 0.000064 1 Cs d 0 + 126 2.352634 -0.000060 1 Cs d 1 124 0.000060 2.352634 1 Cs d -1 + 131 -2.142699 0.000055 1 Cs d 1 129 -0.000055 -2.142699 1 Cs d -1 + 353 1.701978 -0.000044 1 Cs d 0 338 -1.679360 0.000043 1 Cs d 0 + 136 1.473999 -0.000038 1 Cs d 1 134 0.000038 1.473999 1 Cs d -1 + Vector 303 Occ=0.000000D+00 E= 3.180599D+02 - MO Center= -1.3D-14, -1.2D-15, -4.1D-13, r^2= 8.5D-03 + MO Center= 1.9D-14, -4.0D-16, -1.3D-13, r^2= 2.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 125 -2.713384 0.017319 1 Cs d 0 130 2.471257 -0.015773 1 Cs d 0 - 342 -0.026979 -2.362868 1 Cs d -1 344 2.336714 -0.003017 1 Cs d 1 - 347 0.024572 2.152019 1 Cs d -1 349 -2.128199 0.002748 1 Cs d 1 - 135 -1.700020 0.010851 1 Cs d 0 120 1.677428 -0.010707 1 Cs d 0 - 352 -0.016903 -1.480411 1 Cs d -1 354 1.464025 -0.001890 1 Cs d 1 - + 125 1.338495 2.363972 1 Cs d 0 130 -1.219056 -2.153025 1 Cs d 0 + 344 -1.159137 -2.047201 1 Cs d 1 342 -2.047201 1.159137 1 Cs d -1 + 349 1.055703 1.864520 1 Cs d 1 347 1.864520 -1.055703 1 Cs d -1 + 135 0.838609 1.481103 1 Cs d 0 120 -0.827465 -1.461420 1 Cs d 0 + 354 -0.726236 -1.282636 1 Cs d 1 352 -1.282636 0.726236 1 Cs d -1 + Vector 304 Occ=0.000000D+00 E= 3.180599D+02 - MO Center= 4.8D-13, 1.0D-13, -3.9D-13, r^2= 2.1D-03 + MO Center= 9.0D-14, -2.2D-15, -1.5D-13, r^2= 2.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 341 0.414627 2.682844 1 Cs d -2 345 2.682844 -0.414627 1 Cs d 2 - 346 -0.377628 -2.443442 1 Cs d -2 350 -2.443442 0.377628 1 Cs d 2 - 351 0.259777 1.680886 1 Cs d -2 355 1.680886 -0.259777 1 Cs d 2 - 336 -0.256325 -1.658548 1 Cs d -2 340 -1.658548 0.256325 1 Cs d 2 - 126 -1.342692 0.207439 1 Cs d 1 124 0.207201 1.340230 1 Cs d -1 - + 345 -2.716540 0.001911 1 Cs d 2 341 -0.001911 -2.716540 1 Cs d -2 + 350 2.474132 -0.001740 1 Cs d 2 346 0.001740 2.474132 1 Cs d -2 + 355 -1.701998 0.001197 1 Cs d 2 351 -0.001197 -1.701998 1 Cs d -2 + 340 1.679379 -0.001181 1 Cs d 2 336 0.001181 1.679379 1 Cs d -2 + 124 -0.000955 -1.358309 1 Cs d -1 126 1.358309 -0.000955 1 Cs d 1 + Vector 305 Occ=0.000000D+00 E= 3.215397D+02 - MO Center= 1.5D-13, -1.8D-13, -3.4D-15, r^2= 1.1D-02 + MO Center= 4.1D-13, 4.2D-13, -3.0D-15, r^2= 1.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 -2.192426 2.107015 1 Cs d -2 127 2.102883 2.195604 1 Cs d 2 - 128 1.986979 -1.909571 1 Cs d -2 132 -1.905827 -1.989859 1 Cs d 2 - 118 1.369540 -1.316186 1 Cs d -2 122 -1.313605 -1.371525 1 Cs d 2 - 133 -1.364256 1.311108 1 Cs d -2 137 1.308537 1.366234 1 Cs d 2 - 138 0.796093 -0.765079 1 Cs d -2 142 -0.763579 -0.797247 1 Cs d 2 - + 127 0.840344 -2.922162 1 Cs d 2 123 2.922161 0.840344 1 Cs d -2 + 132 -0.761597 2.648333 1 Cs d 2 128 -2.648332 -0.761597 1 Cs d -2 + 122 -0.524937 1.825383 1 Cs d 2 118 -1.825383 -0.524937 1 Cs d -2 + 137 0.522911 -1.818341 1 Cs d 2 133 1.818340 0.522911 1 Cs d -2 + 142 -0.305138 1.061067 1 Cs d 2 138 -1.061067 -0.305138 1 Cs d -2 + Vector 306 Occ=0.000000D+00 E= 3.215398D+02 - MO Center= 4.2D-13, 3.9D-14, 6.4D-13, r^2= 8.6D-03 + MO Center= 3.6D-13, -7.4D-15, -2.2D-13, r^2= 8.5D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 126 2.721410 -0.357712 1 Cs d 1 124 -0.363542 -2.668758 1 Cs d -1 - 131 -2.466393 0.324191 1 Cs d 1 129 0.329475 2.418675 1 Cs d -1 - 121 -1.699980 0.223451 1 Cs d 1 136 1.693421 -0.222589 1 Cs d 1 - 119 0.227093 1.667090 1 Cs d -1 134 -0.226217 -1.660658 1 Cs d -1 - 345 1.353061 -0.180961 1 Cs d 2 341 0.179676 1.342101 1 Cs d -2 - + 124 -0.003892 -2.719571 1 Cs d -1 126 2.719571 -0.003891 1 Cs d 1 + 129 0.003527 2.464726 1 Cs d -1 131 -2.464726 0.003527 1 Cs d 1 + 119 0.002431 1.698831 1 Cs d -1 121 -1.698831 0.002431 1 Cs d 1 + 134 -0.002422 -1.692277 1 Cs d -1 136 1.692277 -0.002421 1 Cs d 1 + 345 1.359825 -0.001946 1 Cs d 2 341 0.001946 1.359824 1 Cs d -2 + Vector 307 Occ=0.000000D+00 E= 3.215398D+02 - MO Center= -1.5D-13, -6.2D-15, -3.4D-13, r^2= 1.3D-02 + MO Center= -1.2D-14, 6.1D-14, -7.0D-14, r^2= 3.9D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 125 3.326431 0.166457 1 Cs d 0 130 -3.014718 -0.150859 1 Cs d 0 - 120 -2.077917 -0.103980 1 Cs d 0 135 2.069900 0.103579 1 Cs d 0 - 342 0.088585 -1.930348 1 Cs d -1 344 1.910794 0.103628 1 Cs d 1 - 347 -0.080284 1.749459 1 Cs d -1 349 -1.731738 -0.093917 1 Cs d 1 - 140 -1.207861 -0.060442 1 Cs d 0 337 -0.055336 1.205828 1 Cs d -1 - + 125 1.848458 2.770775 1 Cs d 0 130 -1.675243 -2.511132 1 Cs d 0 + 120 -1.154674 -1.730817 1 Cs d 0 135 1.150219 1.724139 1 Cs d 0 + 342 1.599754 -1.067238 1 Cs d -1 344 1.067238 1.599754 1 Cs d 1 + 347 -1.449845 0.967230 1 Cs d -1 349 -0.967230 -1.449845 1 Cs d 1 + 140 -0.671194 -1.006097 1 Cs d 0 337 -0.999316 0.666670 1 Cs d -1 + Vector 308 Occ=0.000000D+00 E= 3.215398D+02 - MO Center= -1.2D-13, -1.3D-14, -3.3D-13, r^2= 4.1D-03 + MO Center= 5.7D-14, -3.2D-15, -7.2D-14, r^2= 4.2D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 343 3.309505 0.366798 1 Cs d 0 348 -2.999379 -0.332426 1 Cs d 0 - 338 -2.067344 -0.229127 1 Cs d 0 353 2.059368 0.228243 1 Cs d 0 - 124 0.206818 -1.947687 1 Cs d -1 126 -1.873690 -0.216712 1 Cs d 1 - 129 -0.187437 1.765174 1 Cs d -1 131 1.698111 0.196404 1 Cs d 1 - 119 -0.129193 1.216659 1 Cs d -1 134 0.128694 -1.211965 1 Cs d -1 - + 343 -3.330841 0.000796 1 Cs d 0 348 3.018716 -0.000721 1 Cs d 0 + 338 2.080672 -0.000497 1 Cs d 0 353 -2.072645 0.000495 1 Cs d 0 + 126 1.923007 -0.000459 1 Cs d 1 124 0.000459 1.923007 1 Cs d -1 + 131 -1.742806 0.000416 1 Cs d 1 129 -0.000416 -1.742806 1 Cs d -1 + 358 1.209463 -0.000289 1 Cs d 0 121 -1.201242 0.000287 1 Cs d 1 + Vector 309 Occ=0.000000D+00 E= 3.215398D+02 - MO Center= 9.4D-14, -7.1D-14, -8.9D-16, r^2= 2.1D-03 + MO Center= 2.4D-14, -2.4D-14, -1.5D-16, r^2= 2.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 344 2.162857 -1.656899 1 Cs d 1 342 1.657794 2.144946 1 Cs d -1 - 349 -1.960181 1.501635 1 Cs d 1 347 -1.502446 -1.943948 1 Cs d -1 - 339 -1.351069 1.035013 1 Cs d 1 354 1.345857 -1.031020 1 Cs d 1 - 337 -1.035572 -1.339881 1 Cs d -1 352 1.031577 1.334712 1 Cs d -1 - 127 -1.080955 0.824445 1 Cs d 2 123 0.832854 1.072884 1 Cs d -2 - + 344 2.240393 -1.541717 1 Cs d 1 342 1.541717 2.240392 1 Cs d -1 + 349 -2.030450 1.397246 1 Cs d 1 347 -1.397247 -2.030450 1 Cs d -1 + 339 -1.399503 0.963062 1 Cs d 1 337 -0.963063 -1.399503 1 Cs d -1 + 354 1.394104 -0.959347 1 Cs d 1 352 0.959347 1.394104 1 Cs d -1 + 123 0.770837 1.120164 1 Cs d -2 127 -1.120163 0.770836 1 Cs d 2 + Vector 310 Occ=0.000000D+00 E= 3.215398D+02 - MO Center= 1.8D-14, -1.9D-15, 1.3D-14, r^2= 3.7D-06 + MO Center= 6.8D-21, -4.0D-21, 7.0D-20, r^2= 5.6D-16 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 341 -0.355050 -3.019105 1 Cs d -2 345 3.015709 -0.354594 1 Cs d 2 - 346 0.321779 2.736192 1 Cs d -2 350 -2.733114 0.321366 1 Cs d 2 - 336 0.221788 1.885940 1 Cs d -2 340 -1.883819 0.221504 1 Cs d 2 - 351 -0.220933 -1.878664 1 Cs d -2 355 1.876551 -0.220649 1 Cs d 2 - 356 0.128922 1.096268 1 Cs d -2 360 -1.095035 0.128757 1 Cs d 2 - + 341 -0.000502 3.040593 1 Cs d -2 345 -3.040593 -0.000502 1 Cs d 2 + 346 0.000455 -2.755666 1 Cs d -2 350 2.755666 0.000455 1 Cs d 2 + 336 0.000314 -1.899364 1 Cs d -2 340 1.899363 0.000314 1 Cs d 2 + 351 -0.000312 1.892036 1 Cs d -2 355 -1.892035 -0.000312 1 Cs d 2 + 356 0.000182 -1.104071 1 Cs d -2 360 1.104071 0.000182 1 Cs d 2 + Vector 311 Occ=0.000000D+00 E= 5.237768D+02 - MO Center= -1.2D-13, -6.4D-14, 4.0D-13, r^2= 5.4D-03 + MO Center= -1.7D-12, 1.1D-12, 1.7D-13, r^2= 5.4D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 62 -4.965316 -0.709275 1 Cs px 63 -0.709275 4.965316 1 Cs py - 282 4.965306 0.709273 1 Cs pz 59 4.371627 0.624469 1 Cs px - 60 0.624469 -4.371627 1 Cs py 279 -4.371618 -0.624467 1 Cs pz - 65 4.083087 0.583252 1 Cs px 66 0.583252 -4.083087 1 Cs py - 285 -4.083079 -0.583251 1 Cs pz 68 -2.876333 -0.410872 1 Cs px - + 62 -4.214708 2.719130 1 Cs px 63 2.719130 4.214708 1 Cs py + 282 4.214700 -2.719124 1 Cs pz 59 3.710768 -2.394011 1 Cs px + 60 -2.394011 -3.710768 1 Cs py 279 -3.710760 2.394006 1 Cs pz + 65 3.465846 -2.235999 1 Cs px 66 -2.235999 -3.465846 1 Cs py + 285 -3.465839 2.235995 1 Cs pz 68 -2.441518 1.575151 1 Cs px + Vector 312 Occ=0.000000D+00 E= 5.237769D+02 - MO Center= 6.3D-14, -3.3D-14, 1.4D-12, r^2= 5.1D-03 + MO Center= -5.8D-13, -1.2D-13, -7.2D-13, r^2= 5.0D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 64 -4.880597 1.156391 1 Cs pz 281 -1.156389 -4.880587 1 Cs py - 280 -4.880587 1.156389 1 Cs px 61 4.297038 -1.018125 1 Cs pz - 278 1.018123 4.297029 1 Cs py 277 4.297029 -1.018123 1 Cs px - 67 4.013421 -0.950926 1 Cs pz 284 0.950924 4.013413 1 Cs py - 283 4.013413 -0.950924 1 Cs px 70 -2.827257 0.669880 1 Cs pz - + 64 4.822939 -1.377216 1 Cs pz 280 4.822929 -1.377213 1 Cs px + 281 1.377213 4.822929 1 Cs py 61 -4.246274 1.212546 1 Cs pz + 277 -4.246265 1.212543 1 Cs px 278 -1.212543 -4.246265 1 Cs py + 67 -3.966008 1.132515 1 Cs pz 283 -3.966000 1.132512 1 Cs px + 284 -1.132512 -3.966000 1 Cs py 70 2.793857 -0.797801 1 Cs pz + Vector 313 Occ=0.000000D+00 E= 5.449794D+02 - MO Center= 4.4D-13, 1.9D-13, 2.8D-13, r^2= 7.7D-03 + MO Center= -2.0D-12, 4.4D-13, 3.8D-13, r^2= 7.7D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 63 -2.149977 -5.699987 1 Cs py 62 -5.699962 2.149995 1 Cs px - 60 1.934105 5.127670 1 Cs py 59 5.127648 -1.934121 1 Cs px - 66 1.749353 4.637858 1 Cs py 65 4.637838 -1.749367 1 Cs px - 69 -1.227740 -3.254966 1 Cs py 68 -3.254952 1.227750 1 Cs px - 57 -0.930867 -2.467901 1 Cs py 56 -2.467890 0.930875 1 Cs px - + 62 -4.642370 -3.944694 1 Cs px 63 3.944688 -4.642363 1 Cs py + 59 4.176245 3.548620 1 Cs px 60 -3.548615 4.176239 1 Cs py + 65 3.777316 3.209644 1 Cs px 66 -3.209639 3.777310 1 Cs py + 68 -2.651016 -2.252609 1 Cs px 69 2.252606 -2.651012 1 Cs py + 56 -2.009988 -1.707918 1 Cs px 57 1.707916 -2.009985 1 Cs py + Vector 314 Occ=0.000000D+00 E= 5.449795D+02 - MO Center= -1.0D-13, 5.5D-14, -1.6D-13, r^2= 3.6D-03 + MO Center= -4.7D-13, -2.5D-13, 1.8D-12, r^2= 9.5D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 64 4.158776 -5.673392 1 Cs pz 61 -3.741207 5.103746 1 Cs pz - 67 -3.383835 4.616219 1 Cs pz 70 2.374861 -3.239779 1 Cs pz - 280 -2.079401 2.836708 1 Cs px 281 -2.836697 -2.079384 1 Cs py - 277 1.870615 -2.551883 1 Cs px 278 2.551874 1.870600 1 Cs py - 58 1.800609 -2.456386 1 Cs pz 283 1.691928 -2.308119 1 Cs px - + 64 6.755055 -1.962658 1 Cs pz 61 -6.076803 1.765594 1 Cs pz + 67 -5.496326 1.596939 1 Cs pz 70 3.857460 -1.120772 1 Cs pz + 280 -3.377545 0.981334 1 Cs px 281 -0.981329 -3.377526 1 Cs py + 277 3.038417 -0.882801 1 Cs px 278 0.882797 3.038400 1 Cs py + 58 2.924709 -0.849764 1 Cs pz 283 2.748177 -0.798473 1 Cs px + Vector 315 Occ=0.000000D+00 E= 5.449795D+02 - MO Center= -9.4D-15, -2.5D-13, 1.4D-13, r^2= 2.6D-03 + MO Center= -4.0D-13, 2.5D-13, -7.8D-14, r^2= 2.6D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 282 0.120345 7.033382 1 Cs pz 279 -0.108261 -6.327184 1 Cs pz - 285 -0.097920 -5.722790 1 Cs pz 288 0.068723 4.016399 1 Cs pz - 62 0.060195 3.516697 1 Cs px 63 3.516669 -0.060150 1 Cs py - 59 -0.054151 -3.163597 1 Cs px 60 -3.163572 0.054110 1 Cs py - 276 0.052105 3.045215 1 Cs pz 65 -0.048978 -2.861400 1 Cs px - + 282 -4.822508 5.121169 1 Cs pz 279 4.338296 -4.606969 1 Cs pz + 285 3.923887 -4.166896 1 Cs pz 288 -2.753883 2.924433 1 Cs pz + 63 2.560584 2.411253 1 Cs py 62 -2.411243 2.560573 1 Cs px + 60 -2.303485 -2.169148 1 Cs py 59 2.169138 -2.303474 1 Cs px + 276 -2.087982 2.217292 1 Cs pz 66 -2.083448 -1.961943 1 Cs py + Vector 316 Occ=0.000000D+00 E= 5.449795D+02 - MO Center= 2.2D-19, 5.5D-18, -4.1D-18, r^2= 1.4D-11 + MO Center= -1.7D-19, -4.5D-19, -7.5D-18, r^2= 2.7D-14 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 281 -5.892462 1.546322 1 Cs py 280 -1.546315 -5.892453 1 Cs px - 278 5.300820 -1.391061 1 Cs py 277 1.391055 5.300811 1 Cs px - 284 4.794468 -1.258182 1 Cs py 283 1.258176 4.794460 1 Cs px - 287 -3.364879 0.883024 1 Cs py 286 -0.883020 -3.364873 1 Cs px - 275 -2.551236 0.669505 1 Cs py 274 -0.669502 -2.551232 1 Cs px - + 281 -0.593293 6.063021 1 Cs py 280 -6.063010 -0.593293 1 Cs px + 278 0.533723 -5.454254 1 Cs py 277 5.454243 0.533722 1 Cs px + 284 0.482740 -4.933245 1 Cs py 283 4.933236 0.482739 1 Cs px + 287 -0.338799 3.462276 1 Cs py 286 -3.462270 -0.338799 1 Cs px + 275 -0.256876 2.625082 1 Cs py 274 -2.625077 -0.256875 1 Cs px + Vector 317 Occ=0.000000D+00 E= 7.839560D+02 - MO Center= 2.5D-15, -1.3D-14, 2.2D-15, r^2= 3.4D-03 + MO Center= 2.0D-14, -2.8D-15, -3.5D-16, r^2= 3.5D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 122 -0.640673 2.247791 1 Cs d 2 118 2.247791 0.640673 1 Cs d -2 - 127 0.560387 -1.966108 1 Cs d 2 123 -1.966108 -0.560387 1 Cs d -2 - 117 0.441809 -1.550079 1 Cs d 2 113 -1.550079 -0.441809 1 Cs d -2 - 132 -0.395244 1.386707 1 Cs d 2 128 1.386707 0.395244 1 Cs d -2 - 337 -1.122830 -0.391625 1 Cs d -1 339 -0.249044 1.124952 1 Cs d 1 - + 122 -0.166872 2.402827 1 Cs d 2 118 2.402827 0.166872 1 Cs d -2 + 123 -2.101715 -0.145961 1 Cs d -2 127 0.145961 -2.101715 1 Cs d 2 + 117 0.115075 -1.656992 1 Cs d 2 113 -1.656992 -0.115075 1 Cs d -2 + 128 1.482351 0.102947 1 Cs d -2 132 -0.102947 1.482351 1 Cs d 2 + 337 -1.201408 -0.083436 1 Cs d -1 339 -0.083436 1.201408 1 Cs d 1 + Vector 318 Occ=0.000000D+00 E= 7.839560D+02 - MO Center= -1.2D-14, -5.3D-15, -3.1D-14, r^2= 2.6D-03 + MO Center= -9.0D-16, -6.3D-16, -2.4D-14, r^2= 2.6D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 338 -2.338313 -0.027011 1 Cs d 0 343 2.045287 0.023626 1 Cs d 0 - 121 -2.025516 -0.023316 1 Cs d 1 119 0.023470 -2.024580 1 Cs d -1 - 126 1.771687 0.020394 1 Cs d 1 124 -0.020529 1.770868 1 Cs d -1 - 333 1.612504 0.018627 1 Cs d 0 348 -1.442552 -0.016664 1 Cs d 0 - 116 1.396798 0.016078 1 Cs d 1 114 -0.016185 1.396153 1 Cs d -1 - + 338 -2.408606 0.000319 1 Cs d 0 343 2.106770 -0.000279 1 Cs d 0 + 121 -2.085923 0.000276 1 Cs d 1 119 -0.000276 -2.085923 1 Cs d -1 + 126 1.824525 -0.000241 1 Cs d 1 124 0.000241 1.824524 1 Cs d -1 + 333 1.660977 -0.000220 1 Cs d 0 348 -1.485917 0.000197 1 Cs d 0 + 116 1.438455 -0.000190 1 Cs d 1 114 0.000190 1.438455 1 Cs d -1 + Vector 319 Occ=0.000000D+00 E= 7.839560D+02 - MO Center= -1.3D-15, -3.6D-14, 8.9D-14, r^2= 3.5D-03 + MO Center= 7.9D-16, 1.4D-15, -4.3D-15, r^2= 1.9D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 120 -2.406872 -0.036106 1 Cs d 0 125 2.105254 0.031581 1 Cs d 0 - 339 2.094767 -0.005086 1 Cs d 1 337 0.067623 -2.074039 1 Cs d -1 - 344 -1.832260 0.004449 1 Cs d 1 342 -0.059149 1.814130 1 Cs d -1 - 115 1.659782 0.024898 1 Cs d 0 130 -1.484847 -0.022274 1 Cs d 0 - 334 -1.444554 0.003507 1 Cs d 1 332 -0.046633 1.430260 1 Cs d -1 - + 120 -0.563031 -2.341888 1 Cs d 0 125 0.492475 2.048413 1 Cs d 0 + 339 0.487597 2.028125 1 Cs d 1 337 2.028125 -0.487597 1 Cs d -1 + 344 -0.426494 -1.773970 1 Cs d 1 342 -1.773970 0.426494 1 Cs d -1 + 115 0.388267 1.614969 1 Cs d 0 130 -0.347345 -1.444757 1 Cs d 0 + 334 -0.336248 -1.398598 1 Cs d 1 332 -1.398598 0.336248 1 Cs d -1 + Vector 320 Occ=0.000000D+00 E= 7.839560D+02 - MO Center= 1.3D-14, 2.0D-15, -3.3D-15, r^2= 8.6D-04 + MO Center= 3.4D-16, -2.8D-16, -1.4D-14, r^2= 8.6D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 340 -2.376640 0.391040 1 Cs d 2 336 -0.391040 -2.376640 1 Cs d -2 - 345 2.078810 -0.342037 1 Cs d 2 341 0.342037 2.078810 1 Cs d -2 - 335 1.638934 -0.269662 1 Cs d 2 331 0.269662 1.638934 1 Cs d -2 - 350 -1.466196 0.241240 1 Cs d 2 346 -0.241240 -1.466196 1 Cs d -2 - 119 -0.195491 -1.190869 1 Cs d -1 121 1.185781 -0.195551 1 Cs d 1 - + 336 0.004906 2.408605 1 Cs d -2 340 2.408605 -0.004906 1 Cs d 2 + 341 -0.004292 -2.106770 1 Cs d -2 345 -2.106770 0.004292 1 Cs d 2 + 331 -0.003383 -1.660977 1 Cs d -2 335 -1.660977 0.003383 1 Cs d 2 + 346 0.003027 1.485916 1 Cs d -2 350 1.485916 -0.003027 1 Cs d 2 + 119 0.002453 1.204308 1 Cs d -1 121 -1.204307 0.002453 1 Cs d 1 + Vector 321 Occ=0.000000D+00 E= 7.940436D+02 - MO Center= 1.9D-14, 5.0D-14, -6.8D-16, r^2= 4.2D-03 + MO Center= -3.9D-14, -5.1D-14, -3.7D-16, r^2= 4.3D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 118 1.633348 -2.143871 1 Cs d -2 122 -2.126927 -1.648045 1 Cs d 2 - 123 -1.421749 1.866133 1 Cs d -2 127 1.851384 1.434541 1 Cs d 2 - 113 -1.139135 1.495186 1 Cs d -2 117 1.483368 1.149385 1 Cs d 2 - 128 1.001088 -1.313990 1 Cs d -2 132 -1.303604 -1.010095 1 Cs d 2 - 133 -0.635498 0.834130 1 Cs d -2 137 0.827537 0.641216 1 Cs d 2 - + 122 -0.263842 2.680126 1 Cs d 2 118 -2.680126 -0.263842 1 Cs d -2 + 127 0.229661 -2.332916 1 Cs d 2 123 2.332916 0.229661 1 Cs d -2 + 117 0.184009 -1.869182 1 Cs d 2 113 1.869182 0.184009 1 Cs d -2 + 132 -0.161710 1.642663 1 Cs d 2 128 -1.642663 -0.161710 1 Cs d -2 + 137 0.102655 -1.042774 1 Cs d 2 133 1.042774 0.102655 1 Cs d -2 + Vector 322 Occ=0.000000D+00 E= 7.940436D+02 - MO Center= -9.2D-15, -1.1D-15, -3.0D-14, r^2= 3.4D-03 + MO Center= -3.3D-14, -1.1D-15, -1.6D-14, r^2= 3.4D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 119 0.478923 2.370950 1 Cs d -1 121 -2.349184 0.482437 1 Cs d 1 - 124 -0.416878 -2.063794 1 Cs d -1 126 2.044848 -0.419937 1 Cs d 1 - 114 -0.334012 -1.653556 1 Cs d -1 116 1.638376 -0.336463 1 Cs d 1 - 129 0.293534 1.453168 1 Cs d -1 131 -1.439827 0.295688 1 Cs d 1 - 340 -1.185597 0.239788 1 Cs d 2 336 -0.240894 -1.174480 1 Cs d -2 - + 121 2.408759 -0.004812 1 Cs d 1 119 -0.004812 -2.408758 1 Cs d -1 + 126 -2.096704 0.004189 1 Cs d 1 124 0.004189 2.096704 1 Cs d -1 + 116 -1.679924 0.003356 1 Cs d 1 114 0.003356 1.679924 1 Cs d -1 + 131 1.476340 -0.002949 1 Cs d 1 129 -0.002950 -1.476340 1 Cs d -1 + 340 1.204384 -0.002406 1 Cs d 2 336 0.002406 1.204384 1 Cs d -2 + Vector 323 Occ=0.000000D+00 E= 7.940436D+02 - MO Center= -5.2D-14, 1.3D-13, -2.8D-13, r^2= 5.1D-03 + MO Center= 3.6D-15, -1.9D-15, -5.8D-16, r^2= 2.6D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 120 -2.928101 -0.097551 1 Cs d 0 125 2.548766 0.084913 1 Cs d 0 - 115 2.042126 0.068034 1 Cs d 0 339 -1.901007 0.126218 1 Cs d 1 - 130 -1.794648 -0.059789 1 Cs d 0 344 1.654732 -0.109866 1 Cs d 1 - 337 -0.238860 1.480087 1 Cs d -1 334 1.325807 -0.088027 1 Cs d 1 - 342 0.207916 -1.288342 1 Cs d -1 349 -1.165137 0.077359 1 Cs d 1 - + 120 -0.662611 -2.874742 1 Cs d 0 125 0.576770 2.502320 1 Cs d 0 + 115 0.462120 2.004912 1 Cs d 0 130 -0.406118 -1.761944 1 Cs d 0 + 339 -0.382560 -1.659740 1 Cs d 1 337 -1.659740 0.382560 1 Cs d -1 + 344 0.332999 1.444721 1 Cs d 1 342 1.444721 -0.333000 1 Cs d -1 + 334 0.266806 1.157542 1 Cs d 1 332 1.157541 -0.266807 1 Cs d -1 + Vector 324 Occ=0.000000D+00 E= 7.940436D+02 - MO Center= 2.5D-14, 2.6D-15, 1.9D-14, r^2= 1.7D-03 + MO Center= 5.5D-15, -4.1D-16, -6.0D-15, r^2= 1.7D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 338 -2.911967 -0.469626 1 Cs d 0 343 2.534723 0.408786 1 Cs d 0 - 333 2.030874 0.327528 1 Cs d 0 348 -1.784760 -0.287836 1 Cs d 0 - 121 1.696004 0.268124 1 Cs d 1 119 -0.274151 1.666432 1 Cs d -1 - 126 -1.476287 -0.233389 1 Cs d 1 124 0.238635 -1.450546 1 Cs d -1 - 116 -1.182833 -0.186996 1 Cs d 1 114 0.191199 -1.162209 1 Cs d -1 - + 338 2.950128 -0.000464 1 Cs d 0 343 -2.567939 0.000404 1 Cs d 0 + 333 -2.057488 0.000324 1 Cs d 0 348 1.808148 -0.000285 1 Cs d 0 + 119 -0.000268 -1.703250 1 Cs d -1 121 -1.703249 0.000268 1 Cs d 1 + 124 0.000233 1.482595 1 Cs d -1 126 1.482593 -0.000233 1 Cs d 1 + 114 0.000187 1.187886 1 Cs d -1 116 1.187886 -0.000187 1 Cs d 1 + Vector 325 Occ=0.000000D+00 E= 7.940436D+02 - MO Center= -1.5D-14, -3.5D-14, -2.1D-14, r^2= 9.0D-04 + MO Center= 6.0D-15, 8.9D-15, -2.4D-17, r^2= 8.6D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 337 -1.513331 -1.951303 1 Cs d -1 339 -1.553635 1.526581 1 Cs d 1 - 342 1.317279 1.698512 1 Cs d -1 344 1.352362 -1.328813 1 Cs d 1 - 332 1.055432 1.360884 1 Cs d -1 334 1.083542 -1.064674 1 Cs d 1 - 347 -0.927528 -1.195963 1 Cs d -1 349 -0.952231 0.935650 1 Cs d 1 - 122 0.897330 -0.743763 1 Cs d 2 118 -0.776187 -0.855131 1 Cs d -2 - + 337 -2.398514 -0.222015 1 Cs d -1 339 -0.222015 2.398514 1 Cs d 1 + 342 2.087787 0.193253 1 Cs d -1 344 0.193253 -2.087787 1 Cs d 1 + 332 1.672780 0.154838 1 Cs d -1 334 0.154838 -1.672779 1 Cs d 1 + 347 -1.470061 -0.136074 1 Cs d -1 349 -0.136074 1.470061 1 Cs d 1 + 118 -1.199252 -0.111007 1 Cs d -2 122 0.111007 -1.199252 1 Cs d 2 + Vector 326 Occ=0.000000D+00 E= 7.940436D+02 - MO Center= -2.5D-14, -3.0D-14, 9.2D-16, r^2= 5.1D-05 + MO Center= 1.3D-21, -2.9D-22, 3.0D-21, r^2= 5.5D-16 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 340 -2.600846 -0.257981 1 Cs d 2 336 -0.258317 2.599192 1 Cs d -2 - 345 2.263907 0.224560 1 Cs d 2 341 0.224852 -2.262467 1 Cs d -2 - 335 1.813891 0.179922 1 Cs d 2 331 0.180156 -1.812737 1 Cs d -2 - 350 -1.594072 -0.158118 1 Cs d 2 346 -0.158324 1.593058 1 Cs d -2 - 355 1.011928 0.100374 1 Cs d 2 351 0.100505 -1.011285 1 Cs d -2 - + 336 0.003651 -2.693079 1 Cs d -2 340 2.693079 0.003651 1 Cs d 2 + 341 -0.003178 2.344191 1 Cs d -2 345 -2.344191 -0.003178 1 Cs d 2 + 331 -0.002546 1.878216 1 Cs d -2 335 -1.878216 -0.002546 1 Cs d 2 + 346 0.002237 -1.650602 1 Cs d -2 350 1.650602 0.002237 1 Cs d 2 + 351 -0.001420 1.047814 1 Cs d -2 355 -1.047814 -0.001420 1 Cs d 2 + Vector 327 Occ=0.000000D+00 E= 8.082075D+02 - MO Center= 6.3D-13, -1.0D-12, -1.6D-12, r^2= 1.3D-02 + MO Center= 7.5D-12, 8.6D-12, -1.9D-12, r^2= 1.3D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 18 -14.733576 0.000000 1 Cs s 19 14.160937 -0.000000 1 Cs s - 20 -11.044954 -0.000000 1 Cs s 17 10.514817 -0.000000 1 Cs s - 21 7.592538 0.000000 1 Cs s 22 -4.662895 -0.000000 1 Cs s - 16 -3.906833 0.000000 1 Cs s 23 2.583906 0.000000 1 Cs s - 24 -1.278319 -0.000000 1 Cs s 15 0.700265 -0.000000 1 Cs s - + 18 14.508944 2.562967 1 Cs s 19 -13.945036 -2.463354 1 Cs s + 20 10.876560 1.921316 1 Cs s 17 -10.354506 -1.829096 1 Cs s + 21 -7.476780 -1.320754 1 Cs s 22 4.591803 0.811130 1 Cs s + 16 3.847268 0.679610 1 Cs s 23 -2.544511 -0.449481 1 Cs s + 24 1.258830 0.222369 1 Cs s 15 -0.689588 -0.121814 1 Cs s + Vector 328 Occ=0.000000D+00 E= 8.082077D+02 - MO Center= 3.0D-21, -8.3D-21, -8.1D-21, r^2= 6.1D-19 + MO Center= 6.4D-22, 1.9D-22, 1.7D-22, r^2= 4.5D-21 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 236 2.731934 -14.478078 1 Cs s 237 -2.625753 13.915368 1 Cs s - 238 2.047981 -10.853420 1 Cs s 235 -1.949682 10.332479 1 Cs s - 239 -1.407826 7.460874 1 Cs s 240 0.864605 -4.582034 1 Cs s - 234 0.724414 -3.839084 1 Cs s 241 -0.479114 2.539098 1 Cs s - 242 0.237029 -1.256152 1 Cs s 233 -0.129845 0.688122 1 Cs s - + 236 -14.561930 -2.242412 1 Cs s 237 13.995961 2.155257 1 Cs s + 238 -10.916279 -1.681013 1 Cs s 235 10.392321 1.600328 1 Cs s + 239 7.504084 1.155564 1 Cs s 240 -4.608572 -0.709680 1 Cs s + 234 -3.861319 -0.594610 1 Cs s 241 2.553804 0.393264 1 Cs s + 242 -1.263427 -0.194557 1 Cs s 233 0.692107 0.106579 1 Cs s + Vector 329 Occ=0.000000D+00 E= 1.315513D+03 - MO Center= 1.1D-12, 3.2D-12, -4.1D-12, r^2= 2.1D-03 + MO Center= 2.4D-13, 9.0D-14, 3.7D-14, r^2= 2.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 -3.867354 -1.583277 1 Cs px 60 -1.583277 3.867354 1 Cs py - 279 3.867350 1.583276 1 Cs pz 56 3.543983 1.450891 1 Cs px - 57 1.450891 -3.543983 1 Cs py 276 -3.543980 -1.450890 1 Cs pz - 62 3.139091 1.285130 1 Cs px 63 1.285130 -3.139091 1 Cs py - 282 -3.139087 -1.285128 1 Cs pz 65 -2.240116 -0.917093 1 Cs px - + 59 -4.155595 -0.440705 1 Cs px 60 -0.440705 4.155595 1 Cs py + 279 4.155591 0.440704 1 Cs pz 56 3.808123 0.403855 1 Cs px + 57 0.403855 -3.808123 1 Cs py 276 -3.808119 -0.403854 1 Cs pz + 62 3.373053 0.357715 1 Cs px 63 0.357715 -3.373053 1 Cs py + 282 -3.373050 -0.357715 1 Cs pz 65 -2.407076 -0.255273 1 Cs px + Vector 330 Occ=0.000000D+00 E= 1.315513D+03 - MO Center= 4.3D-12, -1.2D-12, 1.6D-12, r^2= 2.0D-03 + MO Center= -1.0D-13, 1.3D-14, -1.4D-13, r^2= 1.8D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 61 4.148929 -0.499591 1 Cs pz 277 4.148925 -0.499590 1 Cs px - 278 0.499590 4.148925 1 Cs py 58 -3.802015 0.457817 1 Cs pz - 274 -3.802011 0.457817 1 Cs px 275 -0.457817 -3.802011 1 Cs py - 64 -3.367643 0.405513 1 Cs pz 280 -3.367639 0.405512 1 Cs px - 281 -0.405512 -3.367639 1 Cs py 67 2.403215 -0.289382 1 Cs pz - + 61 3.919620 1.449063 1 Cs pz 277 3.919616 1.449061 1 Cs px + 278 -1.449061 3.919616 1 Cs py 58 -3.591879 -1.327899 1 Cs pz + 274 -3.591876 -1.327897 1 Cs px 275 1.327897 -3.591876 1 Cs py + 64 -3.181515 -1.176189 1 Cs pz 280 -3.181511 -1.176188 1 Cs px + 281 1.176188 -3.181511 1 Cs py 67 2.270390 0.839351 1 Cs pz + Vector 331 Occ=0.000000D+00 E= 1.372494D+03 - MO Center= -9.8D-12, -6.6D-12, -1.1D-13, r^2= 3.0D-03 + MO Center= -1.4D-13, -4.4D-14, 3.8D-14, r^2= 3.0D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 0.981814 -4.959446 1 Cs px 60 4.958067 0.981219 1 Cs py - 56 -0.917426 4.634200 1 Cs px 57 -4.632912 -0.916870 1 Cs py - 62 -0.790438 3.992746 1 Cs px 63 -3.991636 -0.789959 1 Cs py - 65 0.562658 -2.842160 1 Cs px 66 2.841370 0.562317 1 Cs py - 53 0.492066 -2.485578 1 Cs px 54 2.484887 0.491768 1 Cs py - + 59 -3.848664 -3.277280 1 Cs px 60 3.277273 -3.848658 1 Cs py + 56 3.596265 3.062353 1 Cs px 57 -3.062346 3.596259 1 Cs py + 62 3.098479 2.638470 1 Cs px 63 -2.638464 3.098474 1 Cs py + 65 -2.205593 -1.878144 1 Cs px 66 1.878140 -2.205590 1 Cs py + 53 -1.928876 -1.642509 1 Cs px 54 1.642506 -1.928873 1 Cs py + Vector 332 Occ=0.000000D+00 E= 1.372494D+03 - MO Center= 8.6D-12, -2.3D-12, 2.6D-12, r^2= 2.8D-03 + MO Center= 8.7D-15, 1.2D-14, 1.5D-14, r^2= 1.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 61 4.887389 -3.191171 1 Cs pz 58 -4.566870 2.981891 1 Cs pz - 64 -3.934735 2.569145 1 Cs pz 67 2.800866 -1.828797 1 Cs pz - 55 2.449465 -1.599353 1 Cs pz 278 -1.598895 -2.444192 1 Cs py - 277 -2.443203 1.592279 1 Cs px 275 1.494038 2.283899 1 Cs py - 274 2.282975 -1.487856 1 Cs px 281 1.287237 1.967768 1 Cs py - + 61 -3.094009 4.949484 1 Cs pz 58 2.891101 -4.624892 1 Cs pz + 64 2.490922 -3.984727 1 Cs pz 67 -1.773115 2.836451 1 Cs pz + 55 -1.550657 2.480586 1 Cs pz 277 1.547012 -2.474751 1 Cs px + 278 2.474738 1.547001 1 Cs py 274 -1.445557 2.312455 1 Cs px + 275 -2.312443 -1.445547 1 Cs py 280 -1.245467 1.992371 1 Cs px + Vector 333 Occ=0.000000D+00 E= 1.372494D+03 - MO Center= 2.4D-12, 5.9D-14, 3.0D-12, r^2= 1.0D-03 + MO Center= 1.9D-13, 2.1D-14, -3.7D-14, r^2= 1.0D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 279 2.303117 -5.363386 1 Cs pz 276 -2.152077 5.011650 1 Cs pz - 282 -1.854192 4.317950 1 Cs pz 285 1.319871 -3.073650 1 Cs pz - 273 1.154278 -2.688025 1 Cs pz 60 -2.682965 -1.151807 1 Cs py - 59 1.151308 -2.680415 1 Cs px 57 2.507014 1.076271 1 Cs py - 56 -1.075804 2.504631 1 Cs px 63 2.159999 0.927296 1 Cs py - + 279 -5.830029 0.284769 1 Cs pz 276 5.447690 -0.266093 1 Cs pz + 282 4.693635 -0.229261 1 Cs pz 285 -3.341074 0.163195 1 Cs pz + 273 -2.921897 0.142721 1 Cs pz 60 0.142386 2.915019 1 Cs py + 59 -2.915004 0.142383 1 Cs px 57 -0.133048 -2.723849 1 Cs py + 56 2.723835 -0.133045 1 Cs px 63 -0.114632 -2.346821 1 Cs py + Vector 334 Occ=0.000000D+00 E= 1.372494D+03 - MO Center= 5.9D-16, -3.0D-15, -5.4D-15, r^2= 3.6D-09 + MO Center= -1.5D-20, 2.3D-20, -1.2D-20, r^2= 1.5D-15 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 277 -0.794944 4.993366 1 Cs px 278 4.991285 0.791692 1 Cs py - 274 0.742811 -4.665896 1 Cs px 275 -4.663951 -0.739772 1 Cs py - 280 0.639993 -4.020055 1 Cs px 281 -4.018379 -0.637375 1 Cs py - 283 -0.455567 2.861599 1 Cs px 284 2.860406 0.453703 1 Cs py - 271 -0.398411 2.502578 1 Cs px 272 2.501535 0.396781 1 Cs py - + 278 4.403915 2.481595 1 Cs py 277 -2.481592 4.403906 1 Cs px + 275 -4.115102 -2.318850 1 Cs py 274 2.318847 -4.115093 1 Cs px + 281 -3.545500 -1.997881 1 Cs py 280 1.997878 -3.545493 1 Cs px + 284 2.523796 1.422153 1 Cs py 283 -1.422151 2.523791 1 Cs px + 272 2.207157 1.243727 1 Cs py 271 -1.243726 2.207152 1 Cs px + Vector 335 Occ=0.000000D+00 E= 1.916757D+03 - MO Center= -1.0D-13, -6.1D-13, 5.4D-14, r^2= 1.4D-03 + MO Center= -1.2D-14, 5.1D-15, -4.6D-17, r^2= 1.4D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 117 1.886969 -0.490351 1 Cs d 2 113 -0.490351 -1.886969 1 Cs d -2 - 122 -1.575692 0.409462 1 Cs d 2 118 0.409462 1.575692 1 Cs d -2 - 112 -1.441697 0.374642 1 Cs d 2 108 0.374642 1.441697 1 Cs d -2 - 127 1.126538 -0.292744 1 Cs d 2 123 -0.292744 -1.126538 1 Cs d -2 - 332 0.243290 1.027616 1 Cs d -1 334 0.859353 -0.247061 1 Cs d 1 - + 113 1.283797 -1.598091 1 Cs d -2 117 1.598091 1.283797 1 Cs d 2 + 118 -1.072021 1.334468 1 Cs d -2 122 -1.334468 -1.072021 1 Cs d 2 + 108 -0.980857 1.220987 1 Cs d -2 112 -1.220987 -0.980857 1 Cs d 2 + 123 0.766439 -0.954075 1 Cs d -2 127 0.954075 0.766439 1 Cs d 2 + 334 0.799057 0.641900 1 Cs d 1 332 -0.641898 0.799035 1 Cs d -1 + Vector 336 Occ=0.000000D+00 E= 1.916757D+03 - MO Center= -3.8D-15, 5.9D-16, -1.4D-14, r^2= 8.1D-04 + MO Center= -1.5D-14, -7.9D-17, -4.6D-15, r^2= 1.0D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 333 1.357190 -1.402968 1 Cs d 0 114 1.243136 1.452349 1 Cs d -1 - 338 -1.133306 1.171532 1 Cs d 0 119 -1.038067 -1.212768 1 Cs d -1 - 328 -1.036931 1.071907 1 Cs d 0 116 0.898372 -1.186875 1 Cs d 1 - 109 -0.949791 -1.109636 1 Cs d -1 121 -0.750175 0.991087 1 Cs d 1 - 343 0.810255 -0.837585 1 Cs d 0 124 0.742164 0.867066 1 Cs d -1 - + 333 2.049886 -0.000420 1 Cs d 0 114 0.000362 1.775256 1 Cs d -1 + 116 1.775250 -0.000366 1 Cs d 1 338 -1.711734 0.000351 1 Cs d 0 + 328 -1.566170 0.000321 1 Cs d 0 119 -0.000303 -1.482408 1 Cs d -1 + 121 -1.482403 0.000306 1 Cs d 1 109 -0.000277 -1.356346 1 Cs d -1 + 111 -1.356341 0.000280 1 Cs d 1 343 1.223801 -0.000251 1 Cs d 0 + Vector 337 Occ=0.000000D+00 E= 1.916757D+03 - MO Center= 1.5D-13, -3.8D-13, 1.3D-12, r^2= 1.4D-03 + MO Center= -5.3D-15, -3.7D-15, -3.9D-15, r^2= 9.0D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 115 -2.045768 -0.042322 1 Cs d 0 334 1.822181 0.023537 1 Cs d 1 - 332 0.049767 -1.721193 1 Cs d -1 120 1.708295 0.035340 1 Cs d 0 - 110 1.563024 0.032335 1 Cs d 0 339 -1.521591 -0.019654 1 Cs d 1 - 337 -0.041558 1.437263 1 Cs d -1 329 -1.392197 -0.017983 1 Cs d 1 - 327 -0.038024 1.315040 1 Cs d -1 125 -1.221342 -0.025267 1 Cs d 0 - + 115 1.647278 -1.220044 1 Cs d 0 332 1.056589 1.426591 1 Cs d -1 + 334 -1.426578 1.056589 1 Cs d 1 120 -1.375541 1.018784 1 Cs d 0 + 110 -1.258567 0.932148 1 Cs d 0 337 -0.882293 -1.191259 1 Cs d -1 + 339 1.191248 -0.882293 1 Cs d 1 327 -0.807264 -1.089956 1 Cs d -1 + 329 1.089946 -0.807263 1 Cs d 1 125 0.983440 -0.728377 1 Cs d 0 + Vector 338 Occ=0.000000D+00 E= 1.916757D+03 - MO Center= -7.4D-12, 3.9D-12, 1.8D-12, r^2= 6.2D-04 + MO Center= -2.6D-15, 2.4D-17, 8.7D-16, r^2= 3.5D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 331 -0.193369 -1.905915 1 Cs d -2 335 -1.905915 0.193369 1 Cs d 2 - 336 0.161471 1.591513 1 Cs d -2 340 1.591513 -0.161471 1 Cs d 2 - 326 0.147739 1.456172 1 Cs d -2 330 1.456172 -0.147739 1 Cs d 2 - 116 1.234157 -0.387429 1 Cs d 1 341 -0.115443 -1.137849 1 Cs d -2 - 345 -1.137849 0.115443 1 Cs d 2 121 -1.030569 0.323518 1 Cs d 1 - + 331 -0.046583 2.049357 1 Cs d -2 335 2.049357 0.046583 1 Cs d 2 + 336 0.038898 -1.711292 1 Cs d -2 340 -1.711292 -0.038898 1 Cs d 2 + 326 0.035590 -1.565766 1 Cs d -2 330 -1.565766 -0.035590 1 Cs d 2 + 341 -0.027810 1.223485 1 Cs d -2 345 1.223485 0.027810 1 Cs d 2 + 116 -1.024684 -0.023288 1 Cs d 1 114 -0.023294 1.024673 1 Cs d -1 + Vector 339 Occ=0.000000D+00 E= 1.949424D+03 - MO Center= -1.1D-13, -1.6D-13, 1.6D-13, r^2= 3.9D-04 + MO Center= -2.8D-21, -8.4D-22, -5.5D-21, r^2= 4.9D-14 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 335 1.943723 0.123090 1 Cs d 2 331 -0.116130 -1.723916 1 Cs d -2 - 340 -1.614889 -0.102266 1 Cs d 2 330 -1.503802 -0.095231 1 Cs d 2 - 336 0.096484 1.432268 1 Cs d -2 326 0.089847 1.333743 1 Cs d -2 - 345 1.152927 0.073011 1 Cs d 2 333 -1.014250 -0.515938 1 Cs d 0 - 341 -0.068883 -1.022548 1 Cs d -2 116 0.805385 0.537097 1 Cs d 1 - + 331 0.056700 2.287152 1 Cs d -2 335 -2.287149 0.056700 1 Cs d 2 + 336 -0.047108 -1.900217 1 Cs d -2 340 1.900215 -0.047107 1 Cs d 2 + 326 -0.043867 -1.769502 1 Cs d -2 330 1.769500 -0.043867 1 Cs d 2 + 341 0.033632 1.356633 1 Cs d -2 345 -1.356632 0.033632 1 Cs d 2 + 346 -0.022501 -0.907647 1 Cs d -2 350 0.907645 -0.022501 1 Cs d 2 + Vector 340 Occ=0.000000D+00 E= 1.949424D+03 - MO Center= 1.2D-12, 1.5D-12, -5.5D-13, r^2= 5.4D-04 + MO Center= 6.5D-16, 3.8D-15, -3.5D-18, r^2= 3.4D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 332 0.573041 1.983306 1 Cs d -1 337 -0.476095 -1.647775 1 Cs d -1 - 334 1.569572 -0.621077 1 Cs d 1 327 -0.443345 -1.534425 1 Cs d -1 - 339 -1.304036 0.516004 1 Cs d 1 329 -1.214332 0.480509 1 Cs d 1 - 113 0.841888 0.961146 1 Cs d -2 342 0.339901 1.176406 1 Cs d -1 - 118 -0.699460 -0.798542 1 Cs d -2 344 0.930998 -0.368394 1 Cs d 1 - + 334 -1.567586 -1.315338 1 Cs d 1 332 1.315341 -1.567569 1 Cs d -1 + 339 1.302386 1.092812 1 Cs d 1 337 -1.092815 1.302371 1 Cs d -1 + 329 1.212795 1.017638 1 Cs d 1 327 -1.017641 1.212782 1 Cs d -1 + 344 -0.929820 -0.780198 1 Cs d 1 342 0.780200 -0.929810 1 Cs d -1 + 113 0.657672 -0.783794 1 Cs d -2 117 0.783783 0.657667 1 Cs d 2 + Vector 341 Occ=0.000000D+00 E= 1.949424D+03 - MO Center= -2.4D-12, 5.6D-13, -1.5D-12, r^2= 1.1D-03 + MO Center= 1.3D-15, -5.3D-17, -2.5D-15, r^2= 6.9D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 116 -1.567779 -1.325898 1 Cs d 1 121 1.302547 1.101586 1 Cs d 1 - 331 0.496853 -1.514305 1 Cs d -2 111 1.212945 1.025808 1 Cs d 1 - 336 -0.412796 1.258119 1 Cs d -2 333 1.143599 0.582516 1 Cs d 0 - 326 -0.384400 1.171573 1 Cs d -2 126 -0.929935 -0.786462 1 Cs d 1 - 338 -0.950128 -0.483967 1 Cs d 0 328 -0.884769 -0.450675 1 Cs d 0 - + 333 -2.506217 0.000379 1 Cs d 0 338 2.082222 -0.000315 1 Cs d 0 + 328 1.938987 -0.000293 1 Cs d 0 343 -1.486573 0.000225 1 Cs d 0 + 114 0.000216 1.446971 1 Cs d -1 116 1.446960 -0.000221 1 Cs d 1 + 119 -0.000180 -1.202176 1 Cs d -1 121 -1.202167 0.000184 1 Cs d 1 + 109 -0.000167 -1.119479 1 Cs d -1 111 -1.119470 0.000171 1 Cs d 1 + Vector 342 Occ=0.000000D+00 E= 1.949424D+03 - MO Center= -1.5D-14, 2.0D-13, 2.0D-13, r^2= 7.4D-04 + MO Center= -5.0D-15, 4.6D-15, -4.7D-15, r^2= 1.2D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 114 1.472697 -1.823151 1 Cs d -1 119 -1.223550 1.514715 1 Cs d -1 - 109 -1.139382 1.410518 1 Cs d -1 333 1.535612 0.781824 1 Cs d 0 - 338 -1.275821 -0.649557 1 Cs d 0 124 0.873536 -1.081409 1 Cs d -1 - 328 -1.188058 -0.604874 1 Cs d 0 335 0.894861 0.511486 1 Cs d 2 - 343 0.910854 0.463742 1 Cs d 0 129 -0.584434 0.723510 1 Cs d -1 - + 115 1.931617 -1.596866 1 Cs d 0 120 -1.604831 1.326713 1 Cs d 0 + 110 -1.494435 1.235449 1 Cs d 0 125 1.145746 -0.947188 1 Cs d 0 + 332 -0.921949 -1.115232 1 Cs d -1 334 1.115207 -0.921954 1 Cs d 1 + 337 0.765976 0.926560 1 Cs d -1 339 -0.926539 0.765980 1 Cs d 1 + 327 0.713285 0.862822 1 Cs d -1 329 -0.862803 0.713288 1 Cs d 1 + Vector 343 Occ=0.000000D+00 E= 1.949424D+03 - MO Center= -4.6D-13, 1.2D-12, -4.7D-12, r^2= 2.0D-03 + MO Center= -1.8D-14, 3.0D-16, -1.9D-15, r^2= 1.4D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 115 -2.452221 -0.284251 1 Cs d 0 120 2.037361 0.236162 1 Cs d 0 - 110 1.897212 0.219917 1 Cs d 0 334 -1.709667 -0.065291 1 Cs d 1 - 125 -1.454545 -0.168605 1 Cs d 0 339 1.420430 0.054245 1 Cs d 1 - 329 1.322719 0.050514 1 Cs d 1 332 -0.262934 1.121914 1 Cs d -1 - 344 -1.014096 -0.038728 1 Cs d 1 130 0.973154 0.112804 1 Cs d 0 - + 116 -2.045748 -0.048466 1 Cs d 1 114 -0.048469 2.045740 1 Cs d -1 + 121 1.699653 0.040267 1 Cs d 1 119 0.040269 -1.699647 1 Cs d -1 + 111 1.582735 0.037497 1 Cs d 1 109 0.037499 -1.582729 1 Cs d -1 + 126 -1.213443 -0.028748 1 Cs d 1 124 -0.028750 1.213439 1 Cs d -1 + 335 -1.022875 -0.024234 1 Cs d 2 331 0.024233 -1.022869 1 Cs d -2 + Vector 344 Occ=0.000000D+00 E= 1.949424D+03 - MO Center= 6.4D-12, -3.8D-12, -3.4D-13, r^2= 1.5D-03 + MO Center= -2.3D-14, -1.4D-14, -4.7D-17, r^2= 1.7D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 117 -0.485154 2.076284 1 Cs d 2 113 -1.931092 -0.052461 1 Cs d -2 - 122 0.403077 -1.725024 1 Cs d 2 112 0.375350 -1.606360 1 Cs d 2 - 118 1.604395 0.043586 1 Cs d -2 108 1.494030 0.040588 1 Cs d -2 - 127 -0.287771 1.231556 1 Cs d 2 123 -1.145435 -0.031117 1 Cs d -2 - 132 0.192531 -0.823965 1 Cs d 2 335 0.781169 0.206652 1 Cs d 2 - + 117 1.651043 -1.583773 1 Cs d 2 113 1.583771 1.651039 1 Cs d -2 + 122 -1.371724 1.315835 1 Cs d 2 118 -1.315832 -1.371720 1 Cs d -2 + 112 -1.277364 1.225319 1 Cs d 2 108 -1.225317 -1.277360 1 Cs d -2 + 127 0.979323 -0.939422 1 Cs d 2 123 0.939420 0.979320 1 Cs d -2 + 132 -0.655210 0.628514 1 Cs d 2 128 -0.628513 -0.655208 1 Cs d -2 + Vector 345 Occ=0.000000D+00 E= 2.314468D+03 - MO Center= -2.1D-13, -2.1D-13, -1.1D-13, r^2= 4.5D-03 + MO Center= 1.2D-12, 1.2D-12, -4.3D-13, r^2= 4.4D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 -11.767020 0.000000 1 Cs s 18 10.587588 -0.000000 1 Cs s - 16 9.809564 -0.000000 1 Cs s 19 -8.343465 0.000000 1 Cs s - 20 6.083969 -0.000000 1 Cs s 15 -4.475643 0.000000 1 Cs s - 21 -4.134008 0.000000 1 Cs s 22 2.552286 -0.000000 1 Cs s - 23 -1.425461 0.000000 1 Cs s 14 0.785177 -0.000000 1 Cs s - + 17 11.666550 1.534397 1 Cs s 18 -10.497188 -1.380601 1 Cs s + 16 -9.725807 -1.279148 1 Cs s 19 8.272226 1.087972 1 Cs s + 20 -6.032022 -0.793338 1 Cs s 15 4.437428 0.583615 1 Cs s + 21 4.098711 0.539067 1 Cs s 22 -2.530494 -0.332813 1 Cs s + 23 1.413290 0.185877 1 Cs s 14 -0.778473 -0.102386 1 Cs s + Vector 346 Occ=0.000000D+00 E= 2.314468D+03 - MO Center= -1.7D-17, 7.4D-17, 7.9D-17, r^2= 9.7D-11 + MO Center= -3.2D-22, -3.2D-23, -5.1D-22, r^2= 6.5D-21 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 235 -1.010545 11.723547 1 Cs s 236 0.909256 -10.548472 1 Cs s - 234 0.842440 -9.773323 1 Cs s 237 -0.716532 8.312640 1 Cs s - 238 0.522488 -6.061492 1 Cs s 233 -0.384366 4.459108 1 Cs s - 239 -0.355026 4.118735 1 Cs s 240 0.219189 -2.542857 1 Cs s - 241 -0.122418 1.420194 1 Cs s 232 0.067431 -0.782276 1 Cs s - + 235 11.765282 0.202225 1 Cs s 236 -10.586024 -0.181956 1 Cs s + 234 -9.808115 -0.168585 1 Cs s 237 8.342232 0.143389 1 Cs s + 238 -6.083070 -0.104558 1 Cs s 233 4.474982 0.076917 1 Cs s + 239 4.133398 0.071046 1 Cs s 240 -2.551909 -0.043863 1 Cs s + 241 1.425250 0.024498 1 Cs s 232 -0.785061 -0.013494 1 Cs s + Vector 347 Occ=0.000000D+00 E= 3.264883D+03 - MO Center= 5.7D-14, 8.2D-14, 1.7D-14, r^2= 8.0D-04 + MO Center= 7.8D-14, 4.3D-16, 7.6D-15, r^2= 8.0D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 57 2.642393 -1.730916 1 Cs py 56 1.730916 2.642393 1 Cs px - 276 -1.730915 -2.642392 1 Cs pz 54 -2.522990 1.652701 1 Cs py - 53 -1.652701 -2.522990 1 Cs px 273 1.652700 2.522989 1 Cs pz - 60 -2.208221 1.446509 1 Cs py 59 -1.446509 -2.208221 1 Cs px - 279 1.446508 2.208220 1 Cs pz 63 1.632816 -1.069587 1 Cs py - + 56 -3.155578 0.143667 1 Cs px 57 0.143667 3.155578 1 Cs py + 276 3.155576 -0.143667 1 Cs pz 53 3.012986 -0.137175 1 Cs px + 54 -0.137175 -3.012986 1 Cs py 273 -3.012985 0.137175 1 Cs pz + 59 2.637084 -0.120061 1 Cs px 60 -0.120061 -2.637084 1 Cs py + 279 -2.637083 0.120061 1 Cs pz 62 -1.949929 0.088776 1 Cs px + Vector 348 Occ=0.000000D+00 E= 3.264883D+03 - MO Center= -2.5D-14, 1.4D-17, 6.3D-14, r^2= 7.8D-04 + MO Center= -1.0D-14, -1.1D-15, -3.1D-15, r^2= 8.0D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 58 3.126586 -0.450306 1 Cs pz 275 0.450306 3.126584 1 Cs py - 274 3.126584 -0.450306 1 Cs px 55 -2.985304 0.429958 1 Cs pz - 272 -0.429958 -2.985303 1 Cs py 271 -2.985303 0.429958 1 Cs px - 61 -2.612856 0.376316 1 Cs pz 277 -2.612855 0.376316 1 Cs px - 278 -0.376316 -2.612855 1 Cs py 64 1.932014 -0.278258 1 Cs pz - + 58 -3.158770 -0.022085 1 Cs pz 274 -3.158768 -0.022085 1 Cs px + 275 0.022085 -3.158768 1 Cs py 55 3.016034 0.021087 1 Cs pz + 271 3.016032 0.021087 1 Cs px 272 -0.021087 3.016032 1 Cs py + 61 2.639752 0.018457 1 Cs pz 277 2.639750 0.018457 1 Cs px + 278 -0.018457 2.639750 1 Cs py 64 -1.951901 -0.013647 1 Cs pz + Vector 349 Occ=0.000000D+00 E= 3.434694D+03 - MO Center= 9.1D-13, 1.6D-12, -7.0D-13, r^2= 1.1D-03 + MO Center= -1.1D-14, -1.1D-14, 2.3D-15, r^2= 1.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 57 -2.519181 -2.892124 1 Cs py 56 -2.803284 2.517967 1 Cs px - 54 2.452936 2.816072 1 Cs py 53 2.729568 -2.451754 1 Cs px - 60 2.090692 2.400201 1 Cs py 59 2.326472 -2.089684 1 Cs px - 63 -1.543555 -1.772065 1 Cs py 62 -1.717631 1.542811 1 Cs px - 51 -1.453545 -1.668730 1 Cs py 50 -1.617470 1.452845 1 Cs px - + 56 -2.892406 -2.468319 1 Cs px 57 2.468312 -2.892399 1 Cs py + 53 2.816347 2.403411 1 Cs px 54 -2.403405 2.816340 1 Cs py + 59 2.400435 2.048481 1 Cs px 60 -2.048476 2.400429 1 Cs py + 62 -1.772238 -1.512391 1 Cs px 63 1.512387 -1.772233 1 Cs py + 50 -1.668893 -1.424198 1 Cs px 51 1.424194 -1.668888 1 Cs py + Vector 350 Occ=0.000000D+00 E= 3.434694D+03 - MO Center= -1.8D-13, -9.3D-14, -2.2D-13, r^2= 1.4D-03 + MO Center= -1.1D-14, -2.6D-15, -1.4D-14, r^2= 1.5D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 58 -4.230080 -1.172705 1 Cs pz 55 4.118845 1.141867 1 Cs pz - 61 3.510583 0.973239 1 Cs pz 64 -2.591859 -0.718541 1 Cs pz - 52 -2.440719 -0.676640 1 Cs pz 274 2.116337 0.588396 1 Cs px - 275 -0.584309 2.113745 1 Cs py 271 -2.060685 -0.572923 1 Cs px - 272 0.568944 -2.058162 1 Cs py 67 1.814730 0.503097 1 Cs pz - + 58 -4.387916 -0.155836 1 Cs pz 55 4.272530 0.151738 1 Cs pz + 61 3.641573 0.129330 1 Cs pz 64 -2.688568 -0.095484 1 Cs pz + 52 -2.531789 -0.089916 1 Cs pz 274 2.193967 0.077919 1 Cs px + 275 -0.077917 2.193950 1 Cs py 271 -2.136275 -0.075870 1 Cs px + 272 0.075868 -2.136258 1 Cs py 67 1.882442 0.066855 1 Cs pz + Vector 351 Occ=0.000000D+00 E= 3.434694D+03 - MO Center= -9.3D-15, -2.0D-14, -5.3D-15, r^2= 4.0D-04 + MO Center= 2.8D-14, 3.7D-15, -6.7D-15, r^2= 3.8D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 276 -4.380840 0.059449 1 Cs pz 273 4.265641 -0.057886 1 Cs pz - 279 3.635701 -0.049338 1 Cs pz 282 -2.684233 0.036426 1 Cs pz - 270 -2.527706 0.034302 1 Cs pz 56 -2.248132 0.080758 1 Cs px - 53 2.189015 -0.078634 1 Cs px 57 -0.021309 2.132706 1 Cs py - 54 0.020748 -2.076624 1 Cs py 285 1.879407 -0.025504 1 Cs pz - + 276 -4.389467 -0.103357 1 Cs pz 273 4.274041 0.100639 1 Cs pz + 279 3.642860 0.085777 1 Cs pz 282 -2.689518 -0.063329 1 Cs pz + 270 -2.532684 -0.059636 1 Cs pz 57 -0.051678 2.194741 1 Cs py + 56 -2.194724 -0.051679 1 Cs px 54 0.050319 -2.137028 1 Cs py + 53 2.137011 0.050320 1 Cs px 285 1.883108 0.044341 1 Cs pz + Vector 352 Occ=0.000000D+00 E= 3.434694D+03 - MO Center= 4.3D-15, -4.1D-14, 1.8D-14, r^2= 1.3D-06 + MO Center= -3.6D-21, 1.2D-20, 9.8D-20, r^2= 8.1D-15 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 274 -2.020349 -3.214872 1 Cs px 275 -3.214135 2.017618 1 Cs py - 271 1.967221 3.130333 1 Cs px 272 3.129616 -1.964562 1 Cs py - 277 1.676707 2.668053 1 Cs px 278 2.667441 -1.674440 1 Cs py - 280 -1.237910 -1.969820 1 Cs px 281 -1.969368 1.236237 1 Cs py - 268 -1.165723 -1.854953 1 Cs px 269 -1.854528 1.164148 1 Cs py - + 275 0.033281 3.802302 1 Cs py 274 -3.802292 0.033281 1 Cs px + 272 -0.032406 -3.702316 1 Cs py 271 3.702307 -0.032405 1 Cs px + 278 -0.027621 -3.155567 1 Cs py 277 3.155558 -0.027620 1 Cs px + 281 0.020392 2.329750 1 Cs py 280 -2.329744 0.020392 1 Cs px + 269 0.019203 2.193895 1 Cs py 268 -2.193889 0.019203 1 Cs px + Vector 353 Occ=0.000000D+00 E= 4.715867D+03 - MO Center= -1.0D-15, 6.2D-15, 4.0D-16, r^2= 5.2D-04 + MO Center= -8.2D-16, 3.3D-16, -4.0D-18, r^2= 5.5D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 108 -0.631744 -1.470161 1 Cs d -2 112 1.470161 -0.631744 1 Cs d 2 - 103 0.511113 1.189435 1 Cs d -2 107 -1.189435 0.511113 1 Cs d 2 - 113 0.498332 1.159691 1 Cs d -2 117 -1.159691 0.498332 1 Cs d 2 - 118 -0.352984 -0.821445 1 Cs d -2 122 0.821445 -0.352984 1 Cs d 2 - 327 0.315459 0.772718 1 Cs d -1 329 0.697442 -0.316285 1 Cs d 1 - + 112 -0.202353 -1.711259 1 Cs d 2 108 -1.711259 0.202353 1 Cs d -2 + 107 0.163714 1.384496 1 Cs d 2 103 1.384496 -0.163714 1 Cs d -2 + 117 0.159620 1.349874 1 Cs d 2 113 1.349874 -0.159620 1 Cs d -2 + 122 -0.113064 -0.956158 1 Cs d 2 118 -0.956158 0.113064 1 Cs d -2 + 329 -0.101168 -0.855642 1 Cs d 1 327 0.855618 -0.101184 1 Cs d -1 + Vector 354 Occ=0.000000D+00 E= 4.715867D+03 - MO Center= -8.1D-16, 1.3D-15, 2.5D-16, r^2= 3.6D-04 + MO Center= -1.8D-15, -1.1D-17, -1.1D-16, r^2= 4.1D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 109 -1.179448 -1.151821 1 Cs d -1 328 -1.067486 1.206314 1 Cs d 0 - 104 0.954234 0.931882 1 Cs d -1 323 0.863651 -0.975970 1 Cs d 0 - 114 0.930371 0.908579 1 Cs d -1 333 0.842053 -0.951564 1 Cs d 0 - 111 -0.697119 0.909949 1 Cs d 1 106 0.564005 -0.736195 1 Cs d 1 - 119 -0.659011 -0.643575 1 Cs d -1 116 0.549901 -0.717785 1 Cs d 1 - + 328 -1.723182 0.000505 1 Cs d 0 109 -0.000445 -1.492402 1 Cs d -1 + 111 -1.492236 0.000430 1 Cs d 1 323 1.394142 -0.000409 1 Cs d 0 + 333 1.359278 -0.000399 1 Cs d 0 104 0.000360 1.207429 1 Cs d -1 + 106 1.207295 -0.000348 1 Cs d 1 114 0.000351 1.177235 1 Cs d -1 + 116 1.177104 -0.000339 1 Cs d 1 338 -0.962819 0.000282 1 Cs d 0 + Vector 355 Occ=0.000000D+00 E= 4.715867D+03 - MO Center= -8.1D-16, 6.4D-16, 3.4D-15, r^2= 5.5D-04 + MO Center= -3.9D-17, -6.8D-17, 2.6D-18, r^2= 8.9D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 110 1.722116 0.013611 1 Cs d 0 329 -1.512877 -0.002564 1 Cs d 1 - 327 -0.021011 1.469916 1 Cs d -1 105 -1.393279 -0.011012 1 Cs d 0 - 115 -1.358438 -0.010737 1 Cs d 0 324 1.223994 0.002074 1 Cs d 1 - 334 1.193386 0.002022 1 Cs d 1 322 0.016999 -1.189237 1 Cs d -1 - 332 0.016574 -1.159498 1 Cs d -1 120 0.962224 0.007605 1 Cs d 0 - + 110 -0.219479 1.709147 1 Cs d 0 327 -1.480172 -0.190070 1 Cs d -1 + 329 0.190079 -1.480158 1 Cs d 1 105 0.177570 -1.382787 1 Cs d 0 + 115 0.173129 -1.348208 1 Cs d 0 322 1.197534 0.153776 1 Cs d -1 + 324 -0.153784 1.197523 1 Cs d 1 332 1.167588 0.149931 1 Cs d -1 + 334 -0.149938 1.167577 1 Cs d 1 120 -0.122633 0.954978 1 Cs d 0 + Vector 356 Occ=0.000000D+00 E= 4.715867D+03 - MO Center= 2.4D-16, 6.1D-16, -2.3D-16, r^2= 2.2D-04 + MO Center= -4.6D-16, -1.9D-17, 4.3D-16, r^2= 1.4D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 330 1.356693 -0.804093 1 Cs d 2 326 0.804093 1.356693 1 Cs d -2 - 325 -1.097633 0.650552 1 Cs d 2 321 -0.650552 -1.097633 1 Cs d -2 - 335 -1.070185 0.634284 1 Cs d 2 331 -0.634284 -1.070185 1 Cs d -2 - 111 -0.914458 0.668692 1 Cs d 1 106 0.739843 -0.541006 1 Cs d 1 - 116 0.721342 -0.527477 1 Cs d 1 340 0.758045 -0.449283 1 Cs d 2 - + 330 -1.722326 0.054290 1 Cs d 2 326 -0.054290 -1.722326 1 Cs d -2 + 325 1.393449 -0.043923 1 Cs d 2 321 0.043923 1.393449 1 Cs d -2 + 335 1.358604 -0.042825 1 Cs d 2 331 0.042825 1.358604 1 Cs d -2 + 340 -0.962342 0.030334 1 Cs d 2 336 -0.030334 -0.962342 1 Cs d -2 + 111 0.861307 -0.027136 1 Cs d 1 109 -0.027154 -0.861019 1 Cs d -1 + Vector 357 Occ=0.000000D+00 E= 4.816481D+03 - MO Center= 9.7D-16, 4.2D-15, -1.8D-15, r^2= 3.0D-04 + MO Center= 1.2D-20, 2.9D-22, 1.5D-20, r^2= 4.0D-12 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 327 -0.498714 -1.811602 1 Cs d -1 322 0.410433 1.490917 1 Cs d -1 - 332 0.390924 1.420051 1 Cs d -1 337 -0.276453 -1.004228 1 Cs d -1 - 329 -0.677666 0.753368 1 Cs d 1 110 0.982018 0.220537 1 Cs d 0 - 108 -0.583003 -0.704355 1 Cs d -2 324 0.557707 -0.620009 1 Cs d 1 - 105 -0.808184 -0.181498 1 Cs d 0 334 0.531198 -0.590538 1 Cs d 1 - + 330 1.921801 0.059848 1 Cs d 2 326 0.059851 -1.921765 1 Cs d -2 + 325 -1.581609 -0.049254 1 Cs d 2 321 -0.049256 1.581580 1 Cs d -2 + 335 -1.506432 -0.046913 1 Cs d 2 331 -0.046915 1.506404 1 Cs d -2 + 340 1.065315 0.033176 1 Cs d 2 336 0.033177 -1.065295 1 Cs d -2 + 345 -0.737232 -0.022959 1 Cs d 2 341 -0.022960 0.737218 1 Cs d -2 + Vector 358 Occ=0.000000D+00 E= 4.816481D+03 - MO Center= 2.2D-13, 8.1D-14, -3.0D-14, r^2= 2.5D-04 + MO Center= 3.9D-16, 1.4D-16, 4.4D-20, r^2= 1.4D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 330 -1.365938 -0.401587 1 Cs d 2 326 -0.310290 1.333500 1 Cs d -2 - 112 -0.536142 1.187573 1 Cs d 2 325 1.124143 0.330499 1 Cs d 2 - 321 0.255363 -1.097448 1 Cs d -2 335 1.070710 0.314790 1 Cs d 2 - 331 0.243225 -1.045284 1 Cs d -2 107 0.441236 -0.977352 1 Cs d 2 - 117 0.420263 -0.930896 1 Cs d 2 108 -0.978302 -0.122354 1 Cs d -2 - + 329 -0.220316 -1.705564 1 Cs d 1 327 1.705549 -0.220338 1 Cs d -1 + 324 0.181316 1.403650 1 Cs d 1 322 -1.403637 0.181335 1 Cs d -1 + 334 0.172698 1.336931 1 Cs d 1 332 -1.336919 0.172715 1 Cs d -1 + 339 -0.122128 -0.945448 1 Cs d 1 337 0.945439 -0.122140 1 Cs d -1 + 112 0.110166 0.852789 1 Cs d 2 108 0.852768 -0.110161 1 Cs d -2 + Vector 359 Occ=0.000000D+00 E= 4.816481D+03 - MO Center= -1.2D-15, 7.9D-16, 7.6D-15, r^2= 6.1D-04 + MO Center= 7.4D-16, -7.2D-18, -6.3D-16, r^2= 2.7D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 110 1.771746 0.397549 1 Cs d 0 329 1.743261 -0.132932 1 Cs d 1 - 105 -1.458116 -0.327176 1 Cs d 0 324 -1.434673 0.109401 1 Cs d 1 - 115 -1.388809 -0.311625 1 Cs d 0 334 -1.366480 0.104201 1 Cs d 1 - 120 0.982134 0.220374 1 Cs d 0 339 0.966344 -0.073688 1 Cs d 1 - 125 -0.679668 -0.152506 1 Cs d 0 344 -0.668741 0.050995 1 Cs d 1 - + 328 2.106229 -0.000152 1 Cs d 0 323 -1.733390 0.000125 1 Cs d 0 + 333 -1.650998 0.000119 1 Cs d 0 109 -0.000106 -1.216146 1 Cs d -1 + 111 -1.215918 0.000069 1 Cs d 1 338 1.167549 -0.000084 1 Cs d 0 + 104 0.000088 1.000867 1 Cs d -1 106 1.000679 -0.000056 1 Cs d 1 + 114 0.000083 0.953294 1 Cs d -1 116 0.953115 -0.000054 1 Cs d 1 + Vector 360 Occ=0.000000D+00 E= 4.816481D+03 - MO Center= -4.3D-15, 8.2D-16, -2.4D-16, r^2= 1.4D-04 + MO Center= -4.9D-17, 1.4D-16, -2.9D-17, r^2= 1.6D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 -0.829018 -1.721750 1 Cs d 1 328 0.867266 1.389326 1 Cs d 0 - 106 0.682267 1.416970 1 Cs d 1 116 0.649838 1.349619 1 Cs d 1 - 323 -0.713745 -1.143391 1 Cs d 0 333 -0.679819 -1.089043 1 Cs d 0 - 121 -0.459551 -0.954420 1 Cs d 1 338 0.480753 0.770147 1 Cs d 0 - 326 0.553929 -0.521517 1 Cs d -2 126 0.318024 0.660489 1 Cs d 1 - + 110 0.291146 -2.086009 1 Cs d 0 105 -0.239608 1.716749 1 Cs d 0 + 115 -0.228219 1.635149 1 Cs d 0 327 -1.204369 -0.168078 1 Cs d -1 + 329 0.168109 -1.204347 1 Cs d 1 120 0.161392 -1.156340 1 Cs d 0 + 322 0.991175 0.138325 1 Cs d -1 324 -0.138351 0.991156 1 Cs d 1 + 332 0.944062 0.131750 1 Cs d -1 334 -0.131775 0.944045 1 Cs d 1 + Vector 361 Occ=0.000000D+00 E= 4.816481D+03 - MO Center= 5.2D-14, 3.0D-14, 2.3D-14, r^2= 4.6D-04 + MO Center= -2.9D-15, -1.1D-16, -4.5D-16, r^2= 5.4D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 108 1.406469 0.452354 1 Cs d -2 112 0.393725 -1.376081 1 Cs d 2 - 103 -1.157500 -0.372280 1 Cs d -2 107 -0.324029 1.132491 1 Cs d 2 - 326 -0.427420 1.078779 1 Cs d -2 113 -1.102482 -0.354585 1 Cs d -2 - 117 -0.308627 1.078661 1 Cs d 2 330 -0.966565 -0.112400 1 Cs d 2 - 321 0.351759 -0.887816 1 Cs d -2 331 0.335039 -0.845616 1 Cs d -2 - + 111 -1.718959 0.054058 1 Cs d 1 109 0.054080 1.718798 1 Cs d -1 + 106 1.414674 -0.044489 1 Cs d 1 104 -0.044507 -1.414540 1 Cs d -1 + 116 1.347431 -0.042374 1 Cs d 1 114 -0.042391 -1.347305 1 Cs d -1 + 121 -0.952873 0.029966 1 Cs d 1 119 0.029978 0.952783 1 Cs d -1 + 326 -0.027031 -0.859479 1 Cs d -2 330 -0.859399 0.027038 1 Cs d 2 + Vector 362 Occ=0.000000D+00 E= 4.816481D+03 - MO Center= 4.1D-15, -6.9D-15, -1.1D-14, r^2= 6.4D-04 + MO Center= -3.5D-15, -1.9D-15, -5.1D-18, r^2= 6.8D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 109 -1.800477 0.780074 1 Cs d -1 104 1.481761 -0.641987 1 Cs d -1 - 114 1.411330 -0.611472 1 Cs d -1 119 -0.998061 0.432419 1 Cs d -1 - 328 -0.555084 -0.889118 1 Cs d 0 330 -0.607449 -0.743055 1 Cs d 2 - 323 0.456824 0.731729 1 Cs d 0 333 0.435111 0.696948 1 Cs d 0 - 325 0.499920 0.611522 1 Cs d 2 111 -0.139118 -0.773811 1 Cs d 1 - + 108 -1.533792 -1.159454 1 Cs d -2 112 -1.159448 1.533785 1 Cs d 2 + 103 1.262284 0.954211 1 Cs d -2 107 0.954206 -1.262278 1 Cs d 2 + 113 1.202285 0.908855 1 Cs d -2 117 0.908850 -1.202280 1 Cs d 2 + 118 -0.850229 -0.642722 1 Cs d -2 122 -0.642718 0.850225 1 Cs d 2 + 123 0.588385 0.444784 1 Cs d -2 127 0.444782 -0.588383 1 Cs d 2 + Vector 363 Occ=0.000000D+00 E= 6.303896D+03 - MO Center= -6.6D-14, -5.0D-14, -6.6D-16, r^2= 1.6D-03 + MO Center= 1.5D-13, 1.8D-13, -1.0D-13, r^2= 1.6D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 9.282074 -0.000000 1 Cs s 15 -8.580960 0.000000 1 Cs s - 17 -7.809061 0.000000 1 Cs s 18 6.127405 -0.000000 1 Cs s - 19 -4.663674 0.000000 1 Cs s 14 4.431773 -0.000000 1 Cs s - 20 3.399417 -0.000000 1 Cs s 21 -2.326663 0.000000 1 Cs s - 22 1.446370 -0.000000 1 Cs s 23 -0.811801 0.000000 1 Cs s - + 16 -9.149692 -1.562062 1 Cs s 15 8.458577 1.444073 1 Cs s + 17 7.697687 1.314172 1 Cs s 18 -6.040015 -1.031169 1 Cs s + 19 4.597160 0.784841 1 Cs s 14 -4.368567 -0.745815 1 Cs s + 20 -3.350934 -0.572081 1 Cs s 21 2.293479 0.391550 1 Cs s + 22 -1.425741 -0.243407 1 Cs s 23 0.800223 0.136616 1 Cs s + Vector 364 Occ=0.000000D+00 E= 6.303896D+03 - MO Center= -1.5D-21, 2.3D-21, 2.7D-22, r^2= 9.0D-17 + MO Center= -1.1D-21, -6.3D-23, -2.0D-21, r^2= 1.9D-18 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 234 1.789892 -9.107864 1 Cs s 233 -1.654693 8.419908 1 Cs s - 235 -1.505846 7.662497 1 Cs s 236 1.181567 -6.012403 1 Cs s - 237 -0.899311 4.576144 1 Cs s 232 0.854593 -4.348596 1 Cs s - 238 0.655520 -3.335616 1 Cs s 239 -0.448658 2.282995 1 Cs s - 240 0.278908 -1.419224 1 Cs s 241 -0.156542 0.796565 1 Cs s - + 234 -9.281996 -0.038100 1 Cs s 233 8.580887 0.035222 1 Cs s + 235 7.808995 0.032053 1 Cs s 236 -6.127353 -0.025151 1 Cs s + 237 4.663635 0.019143 1 Cs s 232 -4.431736 -0.018191 1 Cs s + 238 -3.399389 -0.013953 1 Cs s 239 2.326643 0.009550 1 Cs s + 240 -1.446358 -0.005937 1 Cs s 241 0.811794 0.003332 1 Cs s + Vector 365 Occ=0.000000D+00 E= 8.224135D+03 - MO Center= -3.8D-15, -4.4D-16, -2.2D-17, r^2= 2.9D-04 + MO Center= 1.5D-14, 1.8D-16, 8.0D-16, r^2= 2.9D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 50 1.921684 1.113457 1 Cs px 51 1.113457 -1.921684 1 Cs py - 270 -1.921684 -1.113457 1 Cs pz 53 -1.911763 -1.107708 1 Cs px - 54 -1.107708 1.911763 1 Cs py 273 1.911762 1.107708 1 Cs pz - 56 1.615726 0.936179 1 Cs px 57 0.936179 -1.615726 1 Cs py - 276 -1.615726 -0.936179 1 Cs pz 59 -1.271915 -0.736970 1 Cs px - + 50 -2.220926 0.012126 1 Cs px 51 0.012126 2.220926 1 Cs py + 270 2.220925 -0.012126 1 Cs pz 53 2.209459 -0.012063 1 Cs px + 54 -0.012063 -2.209459 1 Cs py 273 -2.209459 0.012063 1 Cs pz + 56 -1.867324 0.010195 1 Cs px 57 0.010195 1.867324 1 Cs py + 276 1.867324 -0.010195 1 Cs pz 59 1.469976 -0.008026 1 Cs px + Vector 366 Occ=0.000000D+00 E= 8.224135D+03 - MO Center= -2.9D-16, 4.2D-17, 4.3D-15, r^2= 1.4D-04 + MO Center= -1.0D-15, -2.1D-16, -1.6D-15, r^2= 2.9D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 52 -1.511718 1.627073 1 Cs pz 269 -1.627072 -1.511718 1 Cs py - 268 -1.511718 1.627072 1 Cs px 55 1.503913 -1.618672 1 Cs pz - 272 1.618672 1.503913 1 Cs py 271 1.503913 -1.618672 1 Cs px - 58 -1.271032 1.368020 1 Cs pz 275 -1.368020 -1.271032 1 Cs py - 274 -1.271032 1.368020 1 Cs px 61 1.000569 -1.076919 1 Cs pz - + 52 2.219725 0.074027 1 Cs pz 268 2.219724 0.074027 1 Cs px + 269 -0.074027 2.219724 1 Cs py 55 -2.208264 -0.073645 1 Cs pz + 271 -2.208264 -0.073645 1 Cs px 272 0.073645 -2.208264 1 Cs py + 58 1.866314 0.062241 1 Cs pz 274 1.866314 0.062241 1 Cs px + 275 -0.062241 1.866314 1 Cs py 61 -1.469181 -0.048997 1 Cs pz + Vector 367 Occ=0.000000D+00 E= 8.801036D+03 - MO Center= -7.3D-14, 1.5D-13, 2.0D-15, r^2= 4.2D-04 + MO Center= -6.8D-15, 3.5D-15, 2.1D-16, r^2= 4.2D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 50 1.199333 -2.440260 1 Cs px 51 2.426818 1.182356 1 Cs py - 53 -1.167618 2.375731 1 Cs px 54 -2.362645 -1.151090 1 Cs py - 56 0.980762 -1.995538 1 Cs px 57 1.984546 0.966879 1 Cs py - 47 -0.794962 1.617493 1 Cs px 48 -1.608584 -0.783709 1 Cs py - 59 -0.771559 1.569877 1 Cs px 60 -1.561230 -0.760637 1 Cs py - + 50 -2.060088 -1.759737 1 Cs px 51 1.759730 -2.060081 1 Cs py + 53 2.005612 1.713204 1 Cs px 54 -1.713197 2.005606 1 Cs py + 56 -1.684650 -1.439036 1 Cs px 57 1.439031 -1.684645 1 Cs py + 47 1.365502 1.166418 1 Cs px 48 -1.166414 1.365497 1 Cs py + 59 1.325304 1.132081 1 Cs px 60 -1.132076 1.325299 1 Cs py + Vector 368 Occ=0.000000D+00 E= 8.801036D+03 - MO Center= 3.4D-15, -3.0D-15, 5.6D-14, r^2= 5.6D-04 + MO Center= -7.9D-16, -4.9D-16, -8.0D-15, r^2= 5.6D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 52 -3.127071 0.091166 1 Cs pz 55 3.044381 -0.088755 1 Cs pz - 58 -2.557182 0.074551 1 Cs pz 49 2.072737 -0.060428 1 Cs pz - 61 2.011719 -0.058649 1 Cs pz 269 0.051176 1.582782 1 Cs py - 268 1.544290 -0.039989 1 Cs px 272 -0.049823 -1.540928 1 Cs py - 271 -1.503453 0.038932 1 Cs px 64 -1.481318 0.043186 1 Cs pz - + 52 3.123602 -0.174910 1 Cs pz 55 -3.041003 0.170285 1 Cs pz + 58 2.554345 -0.143034 1 Cs pz 49 -2.070438 0.115937 1 Cs pz + 61 -2.009487 0.112524 1 Cs pz 268 -1.561811 0.087455 1 Cs px + 269 -0.087456 -1.561792 1 Cs py 271 1.520511 -0.085142 1 Cs px + 272 0.085143 1.520493 1 Cs py 64 1.479674 -0.082856 1 Cs pz + Vector 369 Occ=0.000000D+00 E= 8.801036D+03 - MO Center= 1.1D-15, 1.8D-14, 3.0D-15, r^2= 1.4D-04 + MO Center= 5.1D-15, 2.6D-16, -8.1D-16, r^2= 1.4D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 270 -2.452575 1.941973 1 Cs pz 273 2.387721 -1.890621 1 Cs pz - 276 -2.005609 1.588061 1 Cs pz 267 1.625657 -1.287211 1 Cs pz - 279 1.577800 -1.249318 1 Cs pz 51 0.987786 1.234507 1 Cs py - 50 -1.218068 0.954187 1 Cs px 54 -0.961665 -1.201863 1 Cs py - 53 1.185858 -0.928955 1 Cs px 282 -1.161804 0.919928 1 Cs pz - + 270 -3.128482 -0.009375 1 Cs pz 273 3.045754 0.009127 1 Cs pz + 276 -2.558335 -0.007667 1 Cs pz 267 2.073672 0.006214 1 Cs pz + 279 2.012627 0.006031 1 Cs pz 51 -0.004687 1.564249 1 Cs py + 50 -1.564232 -0.004688 1 Cs px 54 0.004563 -1.522885 1 Cs py + 53 1.522868 0.004564 1 Cs px 282 -1.481986 -0.004441 1 Cs pz + Vector 370 Occ=0.000000D+00 E= 8.801036D+03 - MO Center= -3.4D-16, -1.1D-15, 5.5D-16, r^2= 4.3D-08 + MO Center= -2.7D-21, 2.9D-21, 1.2D-20, r^2= 7.2D-15 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 268 -2.613321 0.755834 1 Cs px 269 0.755163 2.590126 1 Cs py - 271 2.544215 -0.735847 1 Cs px 272 -0.735193 -2.521634 1 Cs py - 274 -2.137059 0.618088 1 Cs px 275 0.617539 2.118092 1 Cs py - 265 1.732204 -0.500994 1 Cs px 266 -0.500549 -1.716830 1 Cs py - 277 1.681211 -0.486246 1 Cs px 278 -0.485814 -1.666290 1 Cs py - + 269 0.173599 -2.703795 1 Cs py 268 2.703784 0.173599 1 Cs px + 272 -0.169008 2.632297 1 Cs py 271 -2.632286 -0.169009 1 Cs px + 275 0.141962 -2.211045 1 Cs py 274 2.211036 0.141962 1 Cs px + 266 -0.115068 1.792174 1 Cs py 265 -1.792167 -0.115068 1 Cs px + 278 -0.111680 1.739415 1 Cs py 277 -1.739408 -0.111681 1 Cs px + Vector 371 Occ=0.000000D+00 E= 1.167395D+04 - MO Center= -1.1D-15, -1.1D-13, -4.2D-14, r^2= 2.0D-04 + MO Center= -8.9D-17, 2.0D-16, -4.2D-19, r^2= 2.0D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 103 -0.022165 1.372560 1 Cs d -2 107 -1.372560 -0.022165 1 Cs d 2 - 98 0.017988 -1.113910 1 Cs d -2 102 1.113910 0.017988 1 Cs d 2 - 108 0.017028 -1.054468 1 Cs d -2 112 1.054468 0.017028 1 Cs d 2 - 322 0.011008 -0.905480 1 Cs d -1 317 -0.008933 0.734848 1 Cs d -1 - 113 -0.011699 0.724467 1 Cs d -2 117 -0.724467 -0.011699 1 Cs d 2 - + 103 -0.596542 -1.262478 1 Cs d -2 107 1.262478 -0.596542 1 Cs d 2 + 98 0.484127 1.024573 1 Cs d -2 102 -1.024573 0.484127 1 Cs d 2 + 108 0.458293 0.969898 1 Cs d -2 112 -0.969898 0.458293 1 Cs d 2 + 113 -0.314868 -0.666363 1 Cs d -2 117 0.666363 -0.314868 1 Cs d 2 + 322 0.298270 0.631240 1 Cs d -1 324 0.631238 -0.298271 1 Cs d 1 + Vector 372 Occ=0.000000D+00 E= 1.167395D+04 - MO Center= 3.7D-16, -4.9D-16, 5.7D-16, r^2= 1.5D-04 + MO Center= -2.4D-16, -8.5D-19, 9.8D-17, r^2= 1.5D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 323 0.802101 -1.142713 1 Cs d 0 106 0.694754 -0.989622 1 Cs d 1 - 104 0.989614 0.694525 1 Cs d -1 318 -0.650950 0.927376 1 Cs d 0 - 328 -0.616214 0.877888 1 Cs d 0 101 -0.563832 0.803135 1 Cs d 1 - 99 -0.803128 -0.563647 1 Cs d -1 111 -0.533745 0.760277 1 Cs d 1 - 109 -0.760271 -0.533569 1 Cs d -1 333 0.423366 -0.603148 1 Cs d 0 - + 323 -1.396317 0.003248 1 Cs d 0 106 -1.209247 0.002812 1 Cs d 1 + 104 -0.002814 -1.209246 1 Cs d -1 318 1.133191 -0.002636 1 Cs d 0 + 328 1.072720 -0.002496 1 Cs d 0 101 0.981373 -0.002282 1 Cs d 1 + 99 0.002284 0.981371 1 Cs d -1 111 0.929003 -0.002161 1 Cs d 1 + 109 0.002162 0.929002 1 Cs d -1 333 -0.737007 0.001715 1 Cs d 0 + Vector 373 Occ=0.000000D+00 E= 1.167395D+04 - MO Center= 1.7D-14, 6.9D-15, 5.7D-15, r^2= 2.0D-04 + MO Center= -1.4D-16, 2.3D-17, -1.2D-16, r^2= 1.7D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 105 1.373111 -0.000469 1 Cs d 0 324 -1.315746 -0.001638 1 Cs d 1 - 100 -1.114357 0.000381 1 Cs d 0 319 1.067803 0.001329 1 Cs d 1 - 322 0.002450 1.062551 1 Cs d -1 110 -1.054892 0.000360 1 Cs d 0 - 329 1.010821 0.001258 1 Cs d 1 317 -0.001988 -0.862321 1 Cs d -1 - 327 -0.001882 -0.816304 1 Cs d -1 115 0.724758 -0.000248 1 Cs d 0 - + 105 1.263283 0.594836 1 Cs d 0 324 -1.094036 -0.515142 1 Cs d 1 + 322 -0.515143 1.094034 1 Cs d -1 100 -1.025226 -0.482743 1 Cs d 0 + 110 -0.970516 -0.456982 1 Cs d 0 319 0.887872 0.418067 1 Cs d 1 + 317 0.418068 -0.887871 1 Cs d -1 329 0.840492 0.395758 1 Cs d 1 + 327 0.395758 -0.840491 1 Cs d -1 115 0.666788 0.313967 1 Cs d 0 + Vector 374 Occ=0.000000D+00 E= 1.167395D+04 - MO Center= 1.6D-15, -1.2D-16, -5.0D-15, r^2= 5.1D-05 + MO Center= 1.4D-17, -1.9D-17, 4.8D-19, r^2= 5.1D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 321 0.061973 1.394645 1 Cs d -2 325 1.394645 -0.061973 1 Cs d 2 - 316 -0.050295 -1.131833 1 Cs d -2 320 -1.131833 0.050295 1 Cs d 2 - 326 -0.047611 -1.071435 1 Cs d -2 330 -1.071435 0.047611 1 Cs d 2 - 331 0.032711 0.736124 1 Cs d -2 335 0.736124 -0.032711 1 Cs d 2 - 104 0.031417 0.697622 1 Cs d -1 106 -0.697023 0.030556 1 Cs d 1 - + 321 -1.122395 0.830627 1 Cs d -2 325 0.830627 1.122395 1 Cs d 2 + 316 0.910887 -0.674101 1 Cs d -2 320 -0.674101 -0.910887 1 Cs d 2 + 326 0.862279 -0.638129 1 Cs d -2 330 -0.638129 -0.862279 1 Cs d 2 + 331 -0.592424 0.438423 1 Cs d -2 335 0.438423 0.592424 1 Cs d 2 + 104 -0.561198 0.415316 1 Cs d -1 106 -0.415312 -0.561197 1 Cs d 1 + Vector 375 Occ=0.000000D+00 E= 1.216171D+04 - MO Center= 8.2D-15, -3.6D-14, -5.5D-16, r^2= 2.5D-04 + MO Center= -3.4D-16, -8.6D-17, -8.8D-19, r^2= 2.4D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 107 1.534618 0.015390 1 Cs d 2 103 -0.015299 1.534261 1 Cs d -2 - 102 -1.264220 -0.012678 1 Cs d 2 98 0.012603 -1.263926 1 Cs d -2 - 112 -1.173951 -0.011773 1 Cs d 2 108 0.011703 -1.173678 1 Cs d -2 - 117 0.806793 0.008091 1 Cs d 2 113 -0.008043 0.806606 1 Cs d -2 - 122 -0.560885 -0.005625 1 Cs d 2 118 0.005592 -0.560755 1 Cs d -2 - + 103 -0.938530 -1.214109 1 Cs d -2 107 -1.214109 0.938529 1 Cs d 2 + 98 0.773162 1.000184 1 Cs d -2 102 1.000184 -0.773161 1 Cs d 2 + 108 0.717956 0.928768 1 Cs d -2 112 0.928768 -0.717955 1 Cs d 2 + 113 -0.493413 -0.638292 1 Cs d -2 117 -0.638292 0.493412 1 Cs d 2 + 118 0.343022 0.443743 1 Cs d -2 122 0.443743 -0.343022 1 Cs d 2 + Vector 376 Occ=0.000000D+00 E= 1.216171D+04 - MO Center= -2.4D-16, 2.5D-16, 7.4D-16, r^2= 2.0D-04 + MO Center= -6.7D-19, -3.3D-17, -1.6D-16, r^2= 2.0D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 104 -1.019287 0.920660 1 Cs d -1 106 -0.919402 -1.017439 1 Cs d 1 - 99 0.839690 -0.758441 1 Cs d -1 101 0.757405 0.838168 1 Cs d 1 - 109 0.779733 -0.704286 1 Cs d -1 111 0.703324 0.778320 1 Cs d 1 - 114 -0.535869 0.484018 1 Cs d -1 116 -0.483357 -0.534898 1 Cs d 1 - 325 -0.463200 -0.510972 1 Cs d 2 321 0.507392 -0.456831 1 Cs d -2 - + 104 -1.369908 -0.085267 1 Cs d -1 106 0.085267 -1.369908 1 Cs d 1 + 99 1.128532 0.070243 1 Cs d -1 101 -0.070243 1.128531 1 Cs d 1 + 109 1.047951 0.065227 1 Cs d -1 111 -0.065228 1.047951 1 Cs d 1 + 114 -0.720201 -0.044827 1 Cs d -1 116 0.044827 -0.720200 1 Cs d 1 + 321 0.684954 0.042633 1 Cs d -2 325 0.042634 -0.684954 1 Cs d 2 + Vector 377 Occ=0.000000D+00 E= 1.216171D+04 - MO Center= 3.9D-15, 1.6D-15, -2.2D-15, r^2= 2.9D-04 + MO Center= 5.9D-17, 8.1D-18, -1.9D-16, r^2= 2.4D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 105 -1.680865 0.019324 1 Cs d 0 100 1.384698 -0.015919 1 Cs d 0 - 110 1.285826 -0.014782 1 Cs d 0 324 -0.974708 0.010063 1 Cs d 1 - 322 0.012250 0.966187 1 Cs d -1 115 -0.883680 0.010159 1 Cs d 0 - 319 0.802966 -0.008290 1 Cs d 1 317 -0.010092 -0.795946 1 Cs d -1 - 329 0.745631 -0.007698 1 Cs d 1 327 -0.009371 -0.739113 1 Cs d -1 - + 105 1.512437 0.733766 1 Cs d 0 100 -1.245947 -0.604477 1 Cs d 0 + 110 -1.156982 -0.561316 1 Cs d 0 322 0.423640 -0.873206 1 Cs d -1 + 324 0.873205 0.423640 1 Cs d 1 115 0.795132 0.385762 1 Cs d 0 + 317 -0.348995 0.719348 1 Cs d -1 319 -0.719347 -0.348995 1 Cs d 1 + 327 -0.324076 0.667985 1 Cs d -1 329 -0.667984 -0.324076 1 Cs d 1 + Vector 378 Occ=0.000000D+00 E= 1.216171D+04 - MO Center= -1.6D-16, -2.1D-16, 3.5D-16, r^2= 9.8D-05 + MO Center= 1.1D-16, -9.8D-19, -1.5D-16, r^2= 9.8D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 323 -0.942912 -1.386089 1 Cs d 0 318 0.776772 1.141862 1 Cs d 0 - 328 0.721308 1.060330 1 Cs d 0 106 0.544530 0.800415 1 Cs d 1 - 104 -0.800103 0.544251 1 Cs d -1 333 -0.495716 -0.728708 1 Cs d 0 - 101 -0.448585 -0.659383 1 Cs d 1 99 0.659126 -0.448354 1 Cs d -1 - 111 -0.416554 -0.612301 1 Cs d 1 109 0.612062 -0.416340 1 Cs d -1 - + 323 -1.681034 0.001716 1 Cs d 0 318 1.384837 -0.001414 1 Cs d 0 + 328 1.285956 -0.001313 1 Cs d 0 106 0.970545 -0.000991 1 Cs d 1 + 104 0.000991 0.970545 1 Cs d -1 333 -0.883769 0.000902 1 Cs d 0 + 101 -0.799536 0.000816 1 Cs d 1 99 -0.000816 -0.799536 1 Cs d -1 + 111 -0.742447 0.000758 1 Cs d 1 109 -0.000758 -0.742447 1 Cs d -1 + Vector 379 Occ=0.000000D+00 E= 1.216171D+04 - MO Center= -2.0D-15, 6.5D-15, -4.3D-16, r^2= 4.8D-05 + MO Center= 9.2D-17, 3.5D-17, 2.5D-20, r^2= 4.9D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 322 0.336078 -1.313859 1 Cs d -1 324 -1.308010 -0.336147 1 Cs d 1 - 317 -0.276861 1.082358 1 Cs d -1 319 1.077540 0.276918 1 Cs d 1 - 327 -0.257092 1.005075 1 Cs d -1 329 1.000600 0.257145 1 Cs d 1 - 332 0.176686 -0.690734 1 Cs d -1 334 -0.687659 -0.176722 1 Cs d 1 - 103 0.168057 -0.655576 1 Cs d -2 107 0.655358 0.168055 1 Cs d 2 - + 324 -1.233511 0.601971 1 Cs d 1 322 -0.601971 -1.233510 1 Cs d -1 + 319 1.016168 -0.495904 1 Cs d 1 317 0.495905 1.016167 1 Cs d -1 + 329 0.943610 -0.460495 1 Cs d 1 327 0.460495 0.943610 1 Cs d -1 + 334 -0.648493 0.316474 1 Cs d 1 332 -0.316474 -0.648492 1 Cs d -1 + 107 0.616756 -0.300985 1 Cs d 2 103 -0.300986 -0.616755 1 Cs d -2 + Vector 380 Occ=0.000000D+00 E= 1.216171D+04 - MO Center= -7.3D-19, -1.9D-17, 1.2D-18, r^2= 1.1D-06 + MO Center= -6.1D-23, -8.8D-23, -1.4D-23, r^2= 1.7D-16 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 321 -0.743509 1.323053 1 Cs d -2 325 -1.322735 -0.743157 1 Cs d 2 - 316 0.612504 -1.089932 1 Cs d -2 320 1.089670 0.612214 1 Cs d 2 - 326 0.568769 -1.012108 1 Cs d -2 330 1.011864 0.568500 1 Cs d 2 - 331 -0.390884 0.695567 1 Cs d -2 335 -0.695400 -0.390699 1 Cs d 2 - 336 0.271744 -0.483560 1 Cs d -2 340 0.483444 0.271615 1 Cs d 2 - + 325 0.105284 1.530952 1 Cs d 2 321 1.530952 -0.105284 1 Cs d -2 + 320 -0.086733 -1.261200 1 Cs d 2 316 -1.261200 0.086733 1 Cs d -2 + 330 -0.080540 -1.171146 1 Cs d 2 326 -1.171146 0.080540 1 Cs d -2 + 335 0.055351 0.804866 1 Cs d 2 331 0.804866 -0.055351 1 Cs d -2 + 340 -0.038480 -0.559545 1 Cs d 2 336 -0.559545 0.038480 1 Cs d -2 + Vector 381 Occ=0.000000D+00 E= 1.654535D+04 - MO Center= 1.3D-14, 6.3D-15, 4.1D-15, r^2= 5.9D-04 + MO Center= 1.6D-14, 2.3D-14, -1.8D-14, r^2= 5.6D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 7.309549 -0.000000 1 Cs s 14 -7.187680 0.000000 1 Cs s - 16 -5.915227 0.000000 1 Cs s 17 4.511809 -0.000000 1 Cs s - 13 4.044618 -0.000000 1 Cs s 18 -3.478541 0.000000 1 Cs s - 19 2.660345 -0.000000 1 Cs s 20 -1.954139 0.000000 1 Cs s - 21 1.345476 -0.000000 1 Cs s 22 -0.839744 0.000000 1 Cs s - + 15 7.174322 1.399503 1 Cs s 14 -7.054708 -1.376170 1 Cs s + 16 -5.805796 -1.132543 1 Cs s 17 4.428340 0.863841 1 Cs s + 13 3.969793 0.774392 1 Cs s 18 -3.414188 -0.666009 1 Cs s + 19 2.611128 0.509356 1 Cs s 20 -1.917987 -0.374144 1 Cs s + 21 1.320585 0.257608 1 Cs s 22 -0.824209 -0.160779 1 Cs s + Vector 382 Occ=0.000000D+00 E= 1.654536D+04 - MO Center= -6.4D-26, 1.4D-25, 9.7D-26, r^2= 7.7D-24 + MO Center= -7.9D-22, -1.5D-23, -8.7D-22, r^2= 4.8D-18 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 233 -6.720314 2.875221 1 Cs s 232 6.608269 -2.827283 1 Cs s - 234 5.438391 -2.326762 1 Cs s 235 -4.148104 1.774726 1 Cs s - 231 -3.718574 1.590956 1 Cs s 236 3.198130 -1.368289 1 Cs s - 237 -2.445890 1.046450 1 Cs s 238 1.796613 -0.768663 1 Cs s - 239 -1.237015 0.529245 1 Cs s 240 0.772051 -0.330315 1 Cs s - + 233 7.309543 0.009830 1 Cs s 232 -7.187674 -0.009666 1 Cs s + 234 -5.915222 -0.007955 1 Cs s 235 4.511805 0.006067 1 Cs s + 231 4.044614 0.005439 1 Cs s 236 -3.478538 -0.004678 1 Cs s + 237 2.660343 0.003578 1 Cs s 238 -1.954137 -0.002628 1 Cs s + 239 1.345475 0.001809 1 Cs s 240 -0.839744 -0.001129 1 Cs s + Vector 383 Occ=0.000000D+00 E= 2.147770D+04 - MO Center= 2.0D-15, -1.2D-14, 1.7D-16, r^2= 1.0D-04 + MO Center= 2.3D-15, 5.7D-17, 8.8D-17, r^2= 1.0D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 47 0.722940 1.385939 1 Cs px 48 1.385939 -0.722940 1 Cs py - 267 -0.722940 -1.385939 1 Cs pz 50 -0.669619 -1.283718 1 Cs px - 51 -1.283718 0.669619 1 Cs py 270 0.669619 1.283717 1 Cs pz - 53 0.561232 1.075932 1 Cs px 54 1.075932 -0.561232 1 Cs py - 273 -0.561232 -1.075932 1 Cs pz 44 -0.509984 -0.977684 1 Cs px - + 47 -1.563157 0.003048 1 Cs px 48 0.003048 1.563157 1 Cs py + 267 1.563157 -0.003048 1 Cs pz 51 -0.002824 -1.447865 1 Cs py + 50 1.447865 -0.002824 1 Cs px 270 -1.447864 0.002824 1 Cs pz + 54 0.002367 1.213510 1 Cs py 53 -1.213510 0.002367 1 Cs px + 273 1.213510 -0.002367 1 Cs pz 44 1.102699 -0.002150 1 Cs px + Vector 384 Occ=0.000000D+00 E= 2.147770D+04 - MO Center= -1.1D-16, 2.1D-16, 2.8D-15, r^2= 8.3D-05 + MO Center= -1.6D-17, -1.8D-17, 3.2D-17, r^2= 2.9D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 -1.428993 -0.633600 1 Cs pz 265 -1.428993 -0.633600 1 Cs px - 266 0.633600 -1.428993 1 Cs py 52 1.323596 0.586868 1 Cs pz - 268 1.323596 0.586868 1 Cs px 269 -0.586868 1.323596 1 Cs py - 55 -1.109355 -0.491876 1 Cs pz 271 -1.109355 -0.491876 1 Cs px - 272 0.491876 -1.109355 1 Cs py 46 1.008055 0.446960 1 Cs pz - + 49 0.837512 -1.319866 1 Cs pz 265 0.837511 -1.319866 1 Cs px + 266 1.319866 0.837511 1 Cs py 52 -0.775740 1.222517 1 Cs pz + 268 -0.775740 1.222517 1 Cs px 269 -1.222517 -0.775740 1 Cs py + 55 0.650177 -1.024637 1 Cs pz 271 0.650176 -1.024637 1 Cs px + 272 1.024637 0.650176 1 Cs py 46 -0.590806 0.931073 1 Cs pz + Vector 385 Occ=0.000000D+00 E= 2.373715D+04 - MO Center= 3.0D-15, -1.9D-14, 4.7D-15, r^2= 1.4D-04 + MO Center= -7.7D-16, 4.1D-16, 5.5D-17, r^2= 1.4D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 47 1.625127 -0.955374 1 Cs px 48 0.955380 1.625105 1 Cs py - 50 -1.467021 0.862428 1 Cs px 51 -0.862432 -1.467001 1 Cs py - 44 -1.241722 0.729980 1 Cs px 45 -0.729984 -1.241706 1 Cs py - 53 1.223014 -0.718981 1 Cs px 54 0.718986 1.222998 1 Cs py - 56 -0.999428 0.587540 1 Cs px 57 -0.587544 -0.999414 1 Cs py - + 47 1.432377 1.225582 1 Cs px 48 -1.225578 1.432376 1 Cs py + 50 -1.293023 -1.106347 1 Cs px 51 1.106344 -1.293022 1 Cs py + 44 -1.094446 -0.936439 1 Cs px 45 0.936436 -1.094446 1 Cs py + 53 1.077957 0.922330 1 Cs px 54 -0.922327 1.077956 1 Cs py + 56 -0.880889 -0.753714 1 Cs px 57 0.753712 -0.880889 1 Cs py + Vector 386 Occ=0.000000D+00 E= 2.373715D+04 - MO Center= -3.2D-15, 6.1D-16, -1.1D-14, r^2= 4.5D-05 + MO Center= 1.5D-17, -8.1D-19, -3.7D-16, r^2= 5.6D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 1.071000 -1.895070 1 Cs pz 52 -0.966804 1.710701 1 Cs pz - 46 -0.818327 1.447979 1 Cs pz 55 0.805997 -1.426163 1 Cs pz - 58 -0.658648 1.165438 1 Cs pz 266 -0.947551 -0.535473 1 Cs py - 265 -0.535527 0.947518 1 Cs px 61 0.521729 -0.923168 1 Cs pz - 269 0.855365 0.483378 1 Cs py 268 0.483426 -0.855336 1 Cs px - + 49 -1.192113 1.821318 1 Cs pz 52 1.076134 -1.644124 1 Cs pz + 46 0.910866 -1.391627 1 Cs pz 55 -0.897142 1.370660 1 Cs pz + 58 0.733131 -1.120082 1 Cs pz 265 0.596053 -0.910674 1 Cs px + 266 0.910643 0.596060 1 Cs py 61 -0.580728 0.887240 1 Cs pz + 268 -0.538064 0.822076 1 Cs px 269 -0.822048 -0.538070 1 Cs py + Vector 387 Occ=0.000000D+00 E= 2.373715D+04 - MO Center= 1.6D-14, -6.2D-15, -2.9D-15, r^2= 4.6D-05 + MO Center= 5.5D-16, 4.0D-17, -9.4D-17, r^2= 4.6D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 267 2.158340 0.282666 1 Cs pz 270 -1.948358 -0.255166 1 Cs pz - 264 -1.649138 -0.215978 1 Cs pz 273 1.624291 0.212724 1 Cs pz - 276 -1.327345 -0.173835 1 Cs pz 48 0.141321 -1.079185 1 Cs py - 47 1.079154 0.141345 1 Cs px 279 1.051418 0.137698 1 Cs pz - 51 -0.127572 0.974193 1 Cs py 50 -0.974165 -0.127593 1 Cs px - + 267 -2.176769 -0.002395 1 Cs pz 270 1.964995 0.002162 1 Cs pz + 264 1.663220 0.001830 1 Cs pz 273 -1.638161 -0.001803 1 Cs pz + 276 1.338679 0.001473 1 Cs pz 48 -0.001196 1.088387 1 Cs py + 47 -1.088382 -0.001199 1 Cs px 279 -1.060396 -0.001167 1 Cs pz + 51 0.001080 -0.982500 1 Cs py 50 0.982495 0.001083 1 Cs px + Vector 388 Occ=0.000000D+00 E= 2.373715D+04 - MO Center= 1.5D-18, 1.5D-19, -1.6D-18, r^2= 1.5D-12 + MO Center= 1.0D-21, -1.3D-21, -8.1D-22, r^2= 2.2D-14 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 265 -1.512308 -1.125466 1 Cs px 266 -1.125436 1.512329 1 Cs py - 268 1.365178 1.015971 1 Cs px 269 1.015944 -1.365197 1 Cs py - 262 1.155520 0.859943 1 Cs px 263 0.859920 -1.155536 1 Cs py - 271 -1.138110 -0.846986 1 Cs px 272 -0.846964 1.138126 1 Cs py - 274 0.930046 0.692144 1 Cs px 275 0.692126 -0.930059 1 Cs py - + 266 1.578839 -1.030067 1 Cs py 265 1.030071 1.578821 1 Cs px + 269 -1.425237 0.929853 1 Cs py 268 -0.929857 -1.425220 1 Cs px + 263 -1.206355 0.787051 1 Cs py 262 -0.787054 -1.206341 1 Cs px + 272 1.188179 -0.775192 1 Cs py 271 0.775196 1.188166 1 Cs px + 275 -0.970962 0.633475 1 Cs py 274 -0.633478 -0.970951 1 Cs px + Vector 389 Occ=0.000000D+00 E= 4.251447D+04 - MO Center= 4.0D-16, 1.3D-15, 9.5D-18, r^2= 2.1D-04 + MO Center= 1.8D-15, 3.2D-15, -2.3D-15, r^2= 2.1D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 13 5.889295 -0.000000 1 Cs s 14 -5.697687 0.000000 1 Cs s - 15 4.515982 -0.000000 1 Cs s 12 -3.516898 0.000000 1 Cs s - 16 -3.401081 0.000000 1 Cs s 17 2.574766 -0.000000 1 Cs s - 18 -2.000086 0.000000 1 Cs s 19 1.541372 -0.000000 1 Cs s - 20 -1.138264 0.000000 1 Cs s 21 0.786318 -0.000000 1 Cs s - + 13 5.776168 1.148776 1 Cs s 14 -5.588240 -1.111400 1 Cs s + 15 4.429235 0.880895 1 Cs s 12 -3.449342 -0.686012 1 Cs s + 16 -3.335750 -0.663421 1 Cs s 17 2.525308 0.502238 1 Cs s + 18 -1.961666 -0.390140 1 Cs s 19 1.511764 0.300663 1 Cs s + 20 -1.116399 -0.222032 1 Cs s 21 0.771213 0.153380 1 Cs s + Vector 390 Occ=0.000000D+00 E= 4.251447D+04 - MO Center= -8.1D-27, 1.7D-26, 9.1D-27, r^2= 9.4D-25 + MO Center= -3.3D-23, -2.2D-25, -2.9D-23, r^2= 6.9D-20 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 231 -4.493323 3.807079 1 Cs s 232 4.347133 -3.683215 1 Cs s - 233 -3.445534 2.919313 1 Cs s 230 2.683268 -2.273465 1 Cs s - 234 2.594904 -2.198596 1 Cs s 235 -1.964455 1.664433 1 Cs s - 236 1.525994 -1.292936 1 Cs s 237 -1.176012 0.996405 1 Cs s - 238 0.868455 -0.735820 1 Cs s 239 -0.599933 0.508308 1 Cs s - + 231 5.889295 0.003014 1 Cs s 232 -5.697686 -0.002916 1 Cs s + 233 4.515982 0.002311 1 Cs s 230 -3.516898 -0.001800 1 Cs s + 234 -3.401081 -0.001741 1 Cs s 235 2.574766 0.001318 1 Cs s + 236 -2.000085 -0.001024 1 Cs s 237 1.541372 0.000789 1 Cs s + 238 -1.138264 -0.000583 1 Cs s 239 0.786318 0.000402 1 Cs s + Vector 391 Occ=0.000000D+00 E= 5.886767D+04 - MO Center= 6.0D-17, -6.6D-17, 3.8D-18, r^2= 3.0D-05 + MO Center= 1.7D-16, 3.5D-18, 6.9D-18, r^2= 3.0D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 45 0.790327 0.732793 1 Cs py 44 -0.732793 0.790327 1 Cs px - 264 0.732793 -0.790327 1 Cs pz 48 -0.661840 -0.613660 1 Cs py - 47 0.613660 -0.661840 1 Cs px 267 -0.613660 0.661840 1 Cs pz - 42 -0.644731 -0.597796 1 Cs py 41 0.597796 -0.644731 1 Cs px - 261 -0.597796 0.644731 1 Cs pz 51 0.535792 0.496788 1 Cs py - + 45 -0.004686 -1.077766 1 Cs py 44 1.077766 -0.004686 1 Cs px + 264 -1.077766 0.004686 1 Cs pz 48 0.003924 0.902550 1 Cs py + 47 -0.902550 0.003924 1 Cs px 267 0.902550 -0.003924 1 Cs pz + 42 0.003823 0.879218 1 Cs py 41 -0.879218 0.003823 1 Cs px + 261 0.879218 -0.003823 1 Cs pz 51 -0.003177 -0.730658 1 Cs py + Vector 392 Occ=0.000000D+00 E= 5.886767D+04 - MO Center= -4.6D-18, -3.4D-18, 3.8D-17, r^2= 1.8D-05 + MO Center= -9.0D-18, -3.1D-18, 5.9D-17, r^2= 3.0D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 46 -0.822947 0.695961 1 Cs pz 263 -0.695961 -0.822947 1 Cs py - 262 -0.822947 0.695961 1 Cs px 49 0.689157 -0.582816 1 Cs pz - 266 0.582816 0.689157 1 Cs py 265 0.689157 -0.582816 1 Cs px - 43 0.671342 -0.567749 1 Cs pz 260 0.567749 0.671342 1 Cs py - 259 0.671342 -0.567749 1 Cs px 52 -0.557906 0.471818 1 Cs pz - + 46 -1.066225 0.157376 1 Cs pz 262 -1.066225 0.157376 1 Cs px + 263 -0.157376 -1.066225 1 Cs py 49 0.892884 -0.131791 1 Cs pz + 265 0.892884 -0.131791 1 Cs px 266 0.131791 0.892884 1 Cs py + 43 0.869803 -0.128384 1 Cs pz 259 0.869803 -0.128384 1 Cs px + 260 0.128384 0.869803 1 Cs py 52 -0.722834 0.106691 1 Cs pz + Vector 393 Occ=0.000000D+00 E= 6.899371D+04 - MO Center= 3.1D-17, -6.1D-17, 4.9D-19, r^2= 4.0D-05 + MO Center= -3.3D-17, 7.8D-18, 9.6D-18, r^2= 4.0D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 45 -1.209428 0.386816 1 Cs py 44 0.388878 1.207944 1 Cs px - 42 1.111771 -0.355582 1 Cs py 41 -0.357477 -1.110406 1 Cs px - 48 0.980347 -0.313548 1 Cs py 47 -0.315219 -0.979144 1 Cs px - 51 -0.790387 0.252793 1 Cs py 50 0.254140 0.789417 1 Cs px - 54 0.654330 -0.209277 1 Cs py 53 -0.210392 -0.653527 1 Cs px - + 45 0.822009 -0.967301 1 Cs py 44 -0.967294 -0.822008 1 Cs px + 42 -0.755634 0.889194 1 Cs py 41 0.889188 0.755633 1 Cs px + 48 -0.666310 0.784082 1 Cs py 47 0.784076 0.666309 1 Cs px + 51 0.537200 -0.632152 1 Cs py 50 -0.632147 -0.537200 1 Cs px + 54 -0.444727 0.523334 1 Cs py 53 0.523330 0.444726 1 Cs px + Vector 394 Occ=0.000000D+00 E= 6.899371D+04 - MO Center= -6.7D-18, -6.7D-18, 5.8D-17, r^2= 5.3D-05 + MO Center= -6.7D-18, -7.1D-18, -1.5D-16, r^2= 5.4D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 46 1.456459 -0.164894 1 Cs pz 43 -1.338855 0.151579 1 Cs pz - 49 -1.180588 0.133661 1 Cs pz 52 0.951827 -0.107762 1 Cs pz - 55 -0.787980 0.089211 1 Cs pz 263 -0.082425 -0.729418 1 Cs py - 262 -0.727042 0.082469 1 Cs px 260 0.075769 0.670519 1 Cs py - 259 0.668335 -0.075810 1 Cs px 58 0.652224 -0.073842 1 Cs pz - + 46 1.463897 -0.074080 1 Cs pz 43 -1.345692 0.068098 1 Cs pz + 49 -1.186617 0.060048 1 Cs pz 52 0.956688 -0.048413 1 Cs pz + 55 -0.792004 0.040079 1 Cs pz 262 -0.731994 0.037039 1 Cs px + 263 -0.037041 -0.731903 1 Cs py 259 0.672887 -0.034049 1 Cs px + 260 0.034050 0.672804 1 Cs py 58 0.655554 -0.033174 1 Cs pz + Vector 395 Occ=0.000000D+00 E= 6.899371D+04 - MO Center= 9.7D-18, -7.8D-18, 1.1D-19, r^2= 1.3D-05 + MO Center= 2.8D-17, 2.5D-18, -7.3D-18, r^2= 1.3D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 264 1.189779 -0.856093 1 Cs pz 261 -1.093707 0.786966 1 Cs pz - 267 -0.964420 0.693938 1 Cs pz 270 0.777546 -0.559475 1 Cs pz - 273 -0.643699 0.463167 1 Cs pz 44 0.594219 -0.430137 1 Cs px - 45 -0.425956 -0.595559 1 Cs py 41 -0.546238 0.395404 1 Cs px - 42 0.391562 0.547469 1 Cs py 276 0.532800 -0.383371 1 Cs pz - + 264 1.465763 0.004577 1 Cs pz 261 -1.347407 -0.004208 1 Cs pz + 267 -1.188129 -0.003710 1 Cs pz 270 0.957907 0.002991 1 Cs pz + 273 -0.793014 -0.002476 1 Cs pz 44 0.732887 0.002292 1 Cs px + 45 0.002285 -0.732876 1 Cs py 41 -0.673708 -0.002107 1 Cs px + 42 -0.002100 0.673699 1 Cs py 276 0.656390 0.002050 1 Cs pz + Vector 396 Occ=0.000000D+00 E= 6.899371D+04 - MO Center= -1.3D-20, 2.7D-20, 2.9D-20, r^2= 1.2D-10 + MO Center= 4.9D-23, -1.2D-22, -9.5D-22, r^2= 6.9D-14 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 262 -1.269843 -0.024286 1 Cs px 263 -0.024440 1.268475 1 Cs py - 259 1.167307 0.022325 1 Cs px 260 0.022467 -1.166049 1 Cs py - 265 1.029319 0.019686 1 Cs px 266 0.019811 -1.028210 1 Cs py - 268 -0.829869 -0.015872 1 Cs px 269 -0.015972 0.828975 1 Cs py - 271 0.687016 0.013139 1 Cs px 272 0.013223 -0.686276 1 Cs py - + 263 -0.064610 1.267775 1 Cs py 262 -1.267723 -0.064610 1 Cs px + 260 0.059393 -1.165406 1 Cs py 259 1.165358 0.059393 1 Cs px + 266 0.052372 -1.027643 1 Cs py 265 1.027600 0.052372 1 Cs px + 269 -0.042224 0.828518 1 Cs py 268 -0.828484 -0.042224 1 Cs px + 272 0.034955 -0.685897 1 Cs py 271 0.685869 0.034956 1 Cs px + Vector 397 Occ=0.000000D+00 E= 1.079688D+05 - MO Center= -1.4D-16, 6.5D-16, -3.6D-16, r^2= 7.7D-05 + MO Center= 2.0D-16, 4.1D-16, -2.5D-16, r^2= 7.4D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 12 -4.746342 -0.000000 1 Cs s 13 4.402185 -0.000000 1 Cs s - 14 -3.412517 0.000000 1 Cs s 11 2.962519 0.000000 1 Cs s - 15 2.561016 -0.000000 1 Cs s 16 -1.927036 -0.000000 1 Cs s - 17 1.472073 0.000000 1 Cs s 18 -1.152211 -0.000000 1 Cs s - 19 0.892236 0.000000 1 Cs s 20 -0.660779 -0.000000 1 Cs s - + 12 -4.656740 -0.917902 1 Cs s 13 4.319080 0.851345 1 Cs s + 14 -3.348094 -0.659952 1 Cs s 11 2.906592 0.572926 1 Cs s + 15 2.512668 0.495279 1 Cs s 16 -1.890657 -0.372672 1 Cs s + 17 1.444282 0.284686 1 Cs s 18 -1.130459 -0.222828 1 Cs s + 19 0.875392 0.172551 1 Cs s 20 -0.648305 -0.127789 1 Cs s + Vector 398 Occ=0.000000D+00 E= 1.079688D+05 - MO Center= -3.2D-28, -1.4D-28, -2.1D-28, r^2= 2.8D-26 + MO Center= -5.2D-23, -3.1D-26, -5.1D-23, r^2= 2.0D-18 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 230 -1.587738 -4.472902 1 Cs s 231 1.472611 4.148572 1 Cs s - 232 -1.141549 -3.215919 1 Cs s 229 0.991016 2.791846 1 Cs s - 233 0.856706 2.413474 1 Cs s 234 -0.644629 -1.816018 1 Cs s - 235 0.492435 1.387266 1 Cs s 236 -0.385435 -1.085831 1 Cs s - 237 0.298469 0.840834 1 Cs s 238 -0.221043 -0.622711 1 Cs s - + 230 -4.746342 -0.001096 1 Cs s 231 4.402185 0.001017 1 Cs s + 232 -3.412517 -0.000788 1 Cs s 229 2.962519 0.000684 1 Cs s + 233 2.561016 0.000592 1 Cs s 234 -1.927036 -0.000445 1 Cs s + 235 1.472073 0.000340 1 Cs s 236 -1.152211 -0.000266 1 Cs s + 237 0.892236 0.000206 1 Cs s 238 -0.660779 -0.000153 1 Cs s + Vector 399 Occ=0.000000D+00 E= 1.689389D+05 - MO Center= -2.3D-17, -3.0D-17, 6.1D-19, r^2= 7.9D-06 + MO Center= 6.5D-18, 1.9D-19, -2.6D-19, r^2= 7.9D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 41 -0.443258 -0.610294 1 Cs px 42 -0.610294 0.443258 1 Cs py - 261 0.443258 0.610294 1 Cs pz 38 0.424875 0.584984 1 Cs px - 39 0.584984 -0.424875 1 Cs py 258 -0.424875 -0.584984 1 Cs pz - 45 0.445336 -0.323449 1 Cs py 44 0.323449 0.445336 1 Cs px - 264 -0.323449 -0.445336 1 Cs pz 48 -0.335609 0.243754 1 Cs py - + 41 0.754279 -0.000268 1 Cs px 42 -0.000268 -0.754279 1 Cs py + 261 -0.754279 0.000268 1 Cs pz 38 -0.722997 0.000257 1 Cs px + 39 0.000257 0.722997 1 Cs py 258 0.722997 -0.000257 1 Cs pz + 44 -0.550403 0.000196 1 Cs px 45 0.000196 0.550403 1 Cs py + 264 0.550403 -0.000196 1 Cs pz 48 -0.000147 -0.414788 1 Cs py + Vector 400 Occ=0.000000D+00 E= 1.689389D+05 - MO Center= -6.4D-20, -9.0D-19, 7.6D-18, r^2= 2.5D-06 + MO Center= -4.0D-19, 8.5D-20, 3.4D-18, r^2= 2.8D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 43 0.427114 0.621699 1 Cs pz 260 -0.621699 0.427114 1 Cs py - 259 0.427114 0.621699 1 Cs px 40 -0.409401 -0.595917 1 Cs pz - 257 0.595917 -0.409401 1 Cs py 256 -0.409401 -0.595917 1 Cs px - 46 -0.311668 -0.453658 1 Cs pz 263 0.453658 -0.311668 1 Cs py - 262 -0.311668 -0.453658 1 Cs px 49 0.234876 0.341881 1 Cs pz - + 43 -0.452190 -0.603705 1 Cs pz 259 -0.452190 -0.603705 1 Cs px + 260 0.603705 -0.452190 1 Cs py 40 0.433437 0.578669 1 Cs pz + 256 0.433437 0.578669 1 Cs px 257 -0.578669 0.433437 1 Cs py + 46 0.329967 0.440528 1 Cs pz 262 0.329967 0.440528 1 Cs px + 263 -0.440528 0.329967 1 Cs py 49 -0.248666 -0.331986 1 Cs pz + Vector 401 Occ=0.000000D+00 E= 2.183295D+05 - MO Center= -1.1D-17, -1.2D-16, 3.1D-18, r^2= 9.7D-06 + MO Center= -4.7D-18, 5.5D-18, 2.4D-18, r^2= 9.7D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 39 -0.914922 -0.342182 1 Cs py 38 -0.342178 0.914905 1 Cs px - 42 0.792545 0.296413 1 Cs py 41 0.296410 -0.792530 1 Cs px - 45 -0.553657 -0.207069 1 Cs py 44 -0.207066 0.553646 1 Cs px - 48 0.416261 0.155682 1 Cs py 47 0.155681 -0.416253 1 Cs px - 51 -0.338173 -0.126477 1 Cs py 50 -0.126476 0.338167 1 Cs px - + 38 -0.658533 -0.721450 1 Cs px 39 0.721442 -0.658539 1 Cs py + 41 0.570450 0.624951 1 Cs px 42 -0.624945 0.570455 1 Cs py + 44 -0.398505 -0.436579 1 Cs px 45 0.436574 -0.398509 1 Cs py + 47 0.299612 0.328237 1 Cs px 48 -0.328234 0.299615 1 Cs py + 50 -0.243407 -0.266662 1 Cs px 51 0.266659 -0.243409 1 Cs py + Vector 402 Occ=0.000000D+00 E= 2.183295D+05 - MO Center= 2.5D-18, -4.3D-18, 5.3D-17, r^2= 1.3D-05 + MO Center= -3.4D-19, -3.1D-19, -7.9D-18, r^2= 5.4D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 40 -1.120816 -0.126397 1 Cs pz 43 0.970900 0.109490 1 Cs pz - 46 -0.678252 -0.076488 1 Cs pz 257 -0.063201 0.560408 1 Cs py - 256 0.560408 0.063196 1 Cs px 49 0.509937 0.057507 1 Cs pz - 260 0.054747 -0.485450 1 Cs py 259 -0.485450 -0.054743 1 Cs px - 52 -0.414276 -0.046719 1 Cs pz 55 0.348230 0.039271 1 Cs pz - + 40 0.730225 0.859637 1 Cs pz 43 -0.632553 -0.744655 1 Cs pz + 46 0.441889 0.520202 1 Cs pz 256 -0.364959 -0.430184 1 Cs px + 257 0.429453 -0.365266 1 Cs py 49 -0.332230 -0.391108 1 Cs pz + 259 0.316144 0.372644 1 Cs px 260 -0.372011 0.316409 1 Cs py + 52 0.269906 0.317739 1 Cs pz 55 -0.226876 -0.267084 1 Cs pz + Vector 403 Occ=0.000000D+00 E= 2.183295D+05 - MO Center= 9.4D-19, -2.4D-17, 1.2D-18, r^2= 3.2D-06 + MO Center= 3.8D-19, 1.4D-19, -8.1D-19, r^2= 3.2D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 258 -0.273211 1.094331 1 Cs pz 261 0.236667 -0.947957 1 Cs pz - 264 -0.165331 0.662225 1 Cs pz 38 -0.136611 0.547180 1 Cs px - 39 0.547151 0.136600 1 Cs py 267 0.124303 -0.497887 1 Cs pz - 41 0.118339 -0.473991 1 Cs px 42 -0.473966 -0.118328 1 Cs py - 270 -0.100984 0.404486 1 Cs pz 273 0.084885 -0.340002 1 Cs pz - + 258 1.127920 -0.000118 1 Cs pz 261 -0.977053 0.000102 1 Cs pz + 264 0.682551 -0.000071 1 Cs pz 39 -0.000067 -0.563962 1 Cs py + 38 0.563959 -0.000051 1 Cs px 267 -0.513169 0.000054 1 Cs pz + 42 0.000058 0.488528 1 Cs py 41 -0.488525 0.000044 1 Cs px + 270 0.416902 -0.000044 1 Cs pz 273 -0.350437 0.000037 1 Cs pz + Vector 404 Occ=0.000000D+00 E= 2.183295D+05 - MO Center= 5.6D-23, -5.2D-23, 3.9D-23, r^2= 7.8D-16 + MO Center= 2.6D-21, -1.8D-22, 8.1D-22, r^2= 3.4D-12 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 256 0.935369 -0.281494 1 Cs px 257 -0.281492 -0.935369 1 Cs py - 259 -0.810257 0.243843 1 Cs px 260 0.243840 0.810257 1 Cs py - 262 0.566030 -0.170344 1 Cs px 263 -0.170342 -0.566030 1 Cs py - 265 -0.425564 0.128071 1 Cs px 266 0.128070 0.425564 1 Cs py - 268 0.345731 -0.104046 1 Cs px 269 -0.104045 -0.345731 1 Cs py - + 257 -0.744883 -0.632064 1 Cs py 256 0.632242 -0.744460 1 Cs px + 260 0.645250 0.547522 1 Cs py 259 -0.547675 0.644884 1 Cs px + 263 -0.450759 -0.382488 1 Cs py 262 0.382595 -0.450503 1 Cs px + 266 0.338898 0.287570 1 Cs py 265 -0.287650 0.338706 1 Cs px + 269 -0.275323 -0.233623 1 Cs py 268 0.233689 -0.275167 1 Cs px + Vector 405 Occ=0.000000D+00 E= 2.711639D+05 - MO Center= -2.8D-17, 8.2D-17, -6.1D-17, r^2= 2.7D-05 + MO Center= 1.9D-17, 4.8D-17, -2.2D-17, r^2= 2.4D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 11 3.776508 0.000000 1 Cs s 12 -3.362917 -0.000000 1 Cs s - 13 2.547320 0.000000 1 Cs s 10 -2.447131 -0.000000 1 Cs s - 14 -1.892788 -0.000000 1 Cs s 15 1.425638 0.000000 1 Cs s - 16 -1.083278 -0.000000 1 Cs s 17 0.833656 0.000000 1 Cs s - 18 -0.655427 -0.000000 1 Cs s 19 0.508807 0.000000 1 Cs s - + 11 -3.591320 -1.168091 1 Cs s 12 3.198010 1.040165 1 Cs s + 13 -2.422407 -0.787897 1 Cs s 10 2.327131 0.756909 1 Cs s + 14 1.799972 0.585448 1 Cs s 15 -1.355729 -0.440956 1 Cs s + 16 1.030158 0.335063 1 Cs s 17 -0.792776 -0.257854 1 Cs s + 18 0.623287 0.202726 1 Cs s 19 -0.483857 -0.157376 1 Cs s + Vector 406 Occ=0.000000D+00 E= 2.711639D+05 - MO Center= 6.6D-28, 4.0D-28, 2.7D-28, r^2= 5.0D-27 + MO Center= 3.2D-22, -5.7D-24, -1.3D-22, r^2= 9.6D-16 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 229 -2.717103 -2.622854 1 Cs s 230 2.419535 2.335608 1 Cs s - 231 -1.832733 -1.769160 1 Cs s 228 1.760649 1.699577 1 Cs s - 232 1.361814 1.314576 1 Cs s 233 -1.025711 -0.990132 1 Cs s - 234 0.779392 0.752357 1 Cs s 235 -0.599795 -0.578989 1 Cs s - 236 0.471563 0.455206 1 Cs s 237 -0.366074 -0.353376 1 Cs s - + 229 3.776508 0.000414 1 Cs s 230 -3.362917 -0.000369 1 Cs s + 231 2.547320 0.000279 1 Cs s 228 -2.447131 -0.000268 1 Cs s + 232 -1.892788 -0.000208 1 Cs s 233 1.425638 0.000156 1 Cs s + 234 -1.083278 -0.000119 1 Cs s 235 0.833656 0.000091 1 Cs s + 236 -0.655427 -0.000072 1 Cs s 237 0.508807 0.000056 1 Cs s + Vector 407 Occ=0.000000D+00 E= 5.050286D+05 - MO Center= -2.1D-17, -2.0D-16, 6.4D-17, r^2= 1.7D-06 + MO Center= -6.9D-20, 2.3D-20, -2.1D-19, r^2= 1.7D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 36 -0.600168 0.063621 1 Cs py 35 -0.063621 -0.600168 1 Cs px - 255 0.063621 0.600168 1 Cs pz 39 0.523843 -0.055530 1 Cs py - 38 0.055530 0.523843 1 Cs px 258 -0.055530 -0.523843 1 Cs pz - 42 -0.322224 0.034158 1 Cs py 41 -0.034158 -0.322224 1 Cs px - 261 0.034158 0.322224 1 Cs pz 45 0.215500 -0.022844 1 Cs py - + 35 0.635950 0.000151 1 Cs px 36 0.000151 -0.635950 1 Cs py + 255 -0.635950 -0.000151 1 Cs pz 38 -0.555075 -0.000131 1 Cs px + 39 -0.000131 0.555075 1 Cs py 258 0.555075 0.000131 1 Cs pz + 41 0.341436 0.000081 1 Cs px 42 0.000081 -0.341436 1 Cs py + 261 -0.341436 -0.000081 1 Cs pz 44 -0.228348 -0.000054 1 Cs px + Vector 408 Occ=0.000000D+00 E= 5.050286D+05 - MO Center= 1.9D-19, -5.6D-19, -5.3D-19, r^2= 1.7D-06 + MO Center= 3.4D-20, -3.5D-20, -2.3D-19, r^2= 2.1D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 -0.597398 0.085818 1 Cs pz 254 -0.085818 -0.597398 1 Cs py - 253 -0.597398 0.085818 1 Cs px 40 0.521426 -0.074905 1 Cs pz - 257 0.074905 0.521426 1 Cs py 256 0.521426 -0.074905 1 Cs px - 43 -0.320737 0.046075 1 Cs pz 260 -0.046075 -0.320737 1 Cs py - 259 -0.320737 0.046075 1 Cs px 46 0.214505 -0.030814 1 Cs pz - + 37 0.221713 0.596050 1 Cs pz 253 0.221713 0.596050 1 Cs px + 254 -0.596050 0.221713 1 Cs py 40 -0.193518 -0.520249 1 Cs pz + 256 -0.193518 -0.520249 1 Cs px 257 0.520249 -0.193518 1 Cs py + 43 0.119036 0.320014 1 Cs pz 259 0.119036 0.320014 1 Cs px + 260 -0.320014 0.119036 1 Cs py 46 -0.079610 -0.214021 1 Cs pz + Vector 409 Occ=0.000000D+00 E= 6.687644D+05 - MO Center= -1.1D-18, 1.2D-17, -9.0D-18, r^2= 8.7D-06 + MO Center= 3.1D-18, 6.6D-18, -2.8D-18, r^2= 8.7D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 10 -2.988765 -0.000000 1 Cs s 11 2.546400 0.000000 1 Cs s - 9 2.005193 0.000000 1 Cs s 12 -1.874342 -0.000000 1 Cs s - 13 1.372791 0.000000 1 Cs s 14 -1.026934 -0.000000 1 Cs s - 15 0.781456 0.000000 1 Cs s 16 -0.597982 -0.000000 1 Cs s - 17 0.462084 0.000000 1 Cs s 18 -0.364106 -0.000000 1 Cs s - + 10 -2.982667 -0.190818 1 Cs s 11 2.541205 0.162575 1 Cs s + 9 2.001102 0.128022 1 Cs s 12 -1.870518 -0.119668 1 Cs s + 13 1.369990 0.087646 1 Cs s 14 -1.024839 -0.065565 1 Cs s + 15 0.779862 0.049892 1 Cs s 16 -0.596762 -0.038178 1 Cs s + 17 0.461142 0.029502 1 Cs s 18 -0.363363 -0.023246 1 Cs s + Vector 410 Occ=0.000000D+00 E= 6.687644D+05 - MO Center= -2.9D-25, -1.1D-25, 5.0D-25, r^2= 6.0D-20 + MO Center= -2.2D-23, 3.4D-25, -1.2D-23, r^2= 1.3D-16 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 228 2.197161 2.026129 1 Cs s 229 -1.871961 -1.726243 1 Cs s - 227 -1.474098 -1.359351 1 Cs s 230 1.377904 1.270644 1 Cs s - 231 -1.009194 -0.930636 1 Cs s 232 0.754941 0.696174 1 Cs s - 233 -0.574480 -0.529761 1 Cs s 234 0.439601 0.405381 1 Cs s - 235 -0.339697 -0.313254 1 Cs s 236 0.267669 0.246833 1 Cs s - + 228 2.988765 0.000162 1 Cs s 229 -2.546400 -0.000138 1 Cs s + 227 -2.005193 -0.000108 1 Cs s 230 1.874342 0.000101 1 Cs s + 231 -1.372791 -0.000074 1 Cs s 232 1.026934 0.000056 1 Cs s + 233 -0.781456 -0.000042 1 Cs s 234 0.597982 0.000032 1 Cs s + 235 -0.462084 -0.000025 1 Cs s 236 0.364106 0.000020 1 Cs s + Vector 411 Occ=0.000000D+00 E= 7.435935D+05 - MO Center= 2.8D-16, -3.2D-16, 2.1D-16, r^2= 1.6D-06 + MO Center= -7.9D-19, -1.4D-19, -3.3D-19, r^2= 1.8D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 0.473263 0.635073 1 Cs px 36 -0.545082 0.558697 1 Cs py - 38 -0.314486 -0.422010 1 Cs px 39 0.362211 -0.371258 1 Cs py - 37 0.355573 0.001332 1 Cs pz 41 0.182406 0.244771 1 Cs px - 42 -0.210087 0.215334 1 Cs py 40 -0.236281 -0.000885 1 Cs pz - 254 -0.014349 -0.226590 1 Cs py 44 -0.121912 -0.163594 1 Cs px - + 35 -0.748502 0.404006 1 Cs px 36 -0.403960 -0.748435 1 Cs py + 38 0.497384 -0.268465 1 Cs px 39 0.268434 0.497340 1 Cs py + 41 -0.288489 0.155713 1 Cs px 42 -0.155695 -0.288464 1 Cs py + 44 0.192813 -0.104071 1 Cs px 45 0.104059 0.192795 1 Cs py + 47 -0.147296 0.079504 1 Cs px 48 -0.079495 -0.147283 1 Cs py + Vector 412 Occ=0.000000D+00 E= 7.435935D+05 - MO Center= -5.0D-17, 5.7D-17, 2.8D-16, r^2= 2.3D-06 + MO Center= 1.2D-19, -1.2D-19, -9.2D-19, r^2= 3.9D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 -0.911367 -0.003534 1 Cs pz 40 0.605610 0.002349 1 Cs pz - 254 0.000690 0.463656 1 Cs py 253 0.447711 0.004225 1 Cs px - 43 -0.351261 -0.001362 1 Cs pz 36 -0.251032 0.194319 1 Cs py - 35 0.220486 0.223463 1 Cs px 257 -0.000459 -0.308103 1 Cs py - 256 -0.297507 -0.002807 1 Cs px 46 0.234766 0.000910 1 Cs pz - + 37 0.398106 -0.897803 1 Cs pz 40 -0.264544 0.596596 1 Cs pz + 254 -0.450159 -0.198440 1 Cs py 253 -0.199666 0.447644 1 Cs px + 43 0.153439 -0.346033 1 Cs pz 257 0.299134 0.131865 1 Cs py + 256 0.132679 -0.297462 1 Cs px 46 -0.102551 0.231272 1 Cs pz + 49 0.078343 -0.176677 1 Cs pz 260 -0.173501 -0.076483 1 Cs py + Vector 413 Occ=0.000000D+00 E= 7.435935D+05 - MO Center= 1.7D-16, -1.8D-16, 2.4D-17, r^2= 8.3D-07 + MO Center= 1.0D-19, 1.2D-20, -9.8D-20, r^2= 6.0D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 255 0.669953 -0.706005 1 Cs pz 258 -0.445188 0.469145 1 Cs pz - 36 -0.419635 -0.276681 1 Cs py 35 0.393272 -0.286369 1 Cs px - 261 0.258215 -0.272110 1 Cs pz 39 0.278851 0.183856 1 Cs py - 38 -0.261332 0.190294 1 Cs px 264 -0.172578 0.181865 1 Cs pz - 42 -0.161737 -0.106639 1 Cs py 267 0.131839 -0.138934 1 Cs pz - + 255 -0.982109 0.000010 1 Cs pz 258 0.652618 -0.000007 1 Cs pz + 36 -0.000003 0.491124 1 Cs py 35 -0.490985 0.000013 1 Cs px + 261 -0.378527 0.000004 1 Cs pz 39 0.000002 -0.326355 1 Cs py + 38 0.326263 -0.000009 1 Cs px 264 0.252989 -0.000003 1 Cs pz + 267 -0.193268 0.000002 1 Cs pz 42 -0.000001 0.189290 1 Cs py + Vector 414 Occ=0.000000D+00 E= 7.435935D+05 - MO Center= -2.4D-18, 2.3D-18, 7.3D-18, r^2= 4.7D-09 + MO Center= 1.9D-22, 1.9D-23, -1.1D-22, r^2= 3.7D-12 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 253 -0.825994 0.249568 1 Cs px 254 0.249684 0.796713 1 Cs py - 256 0.548879 -0.165840 1 Cs px 257 -0.165917 -0.529421 1 Cs py - 259 -0.318356 0.096189 1 Cs px 260 0.096234 0.307071 1 Cs py - 262 0.212774 -0.064288 1 Cs px 263 -0.064318 -0.205232 1 Cs py - 265 -0.162546 0.049112 1 Cs px 266 0.049135 0.156784 1 Cs py - - Vector 415 Occ=0.000000D+00 E= 1.609339D+06 - MO Center= -4.3D-19, 3.4D-18, -4.4D-18, r^2= 2.7D-06 + 253 0.344312 0.778290 1 Cs px 254 0.776840 -0.345019 1 Cs py + 256 -0.228798 -0.517179 1 Cs px 257 -0.516216 0.229268 1 Cs py + 259 0.132706 0.299970 1 Cs px 260 0.299411 -0.132978 1 Cs py + 262 -0.088694 -0.200486 1 Cs px 263 -0.200113 0.088876 1 Cs py + 265 0.067757 0.153158 1 Cs px 266 0.152873 -0.067896 1 Cs py + + Vector 415 Occ=0.000000D+00 E= 1.609340D+06 + MO Center= 1.9D-18, 2.3D-18, -6.6D-19, r^2= 2.6D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 9 2.364470 0.000000 1 Cs s 10 -1.919494 -0.000000 1 Cs s - 8 -1.650215 -0.000000 1 Cs s 11 1.360374 0.000000 1 Cs s - 12 -0.973916 -0.000000 1 Cs s 13 0.719755 0.000000 1 Cs s - 14 -0.544146 -0.000000 1 Cs s 15 0.416890 0.000000 1 Cs s - 16 -0.320217 -0.000000 1 Cs s 17 0.247945 0.000000 1 Cs s - - Vector 416 Occ=0.000000D+00 E= 1.609339D+06 - MO Center= -1.7D-22, 1.4D-22, -6.1D-22, r^2= 6.8D-13 + 9 2.361514 0.118198 1 Cs s 10 -1.917094 -0.095954 1 Cs s + 8 -1.648152 -0.082493 1 Cs s 11 1.358673 0.068004 1 Cs s + 12 -0.972698 -0.048685 1 Cs s 13 0.718855 0.035980 1 Cs s + 14 -0.543466 -0.027201 1 Cs s 15 0.416369 0.020840 1 Cs s + 16 -0.319817 -0.016007 1 Cs s 17 0.247635 0.012395 1 Cs s + + Vector 416 Occ=0.000000D+00 E= 1.609340D+06 + MO Center= -1.5D-22, 1.4D-22, 1.3D-22, r^2= 2.3D-14 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 227 -1.648417 -1.695122 1 Cs s 228 1.338197 1.376112 1 Cs s - 226 1.150466 1.183062 1 Cs s 229 -0.948400 -0.975271 1 Cs s - 230 0.678977 0.698214 1 Cs s 231 -0.501785 -0.516002 1 Cs s - 232 0.379358 0.390106 1 Cs s 233 -0.290639 -0.298874 1 Cs s - 234 0.223243 0.229568 1 Cs s 235 -0.172858 -0.177755 1 Cs s - + 227 2.364471 0.000061 1 Cs s 228 -1.919494 -0.000049 1 Cs s + 226 -1.650215 -0.000042 1 Cs s 229 1.360374 0.000035 1 Cs s + 230 -0.973916 -0.000025 1 Cs s 231 0.719755 0.000019 1 Cs s + 232 -0.544146 -0.000014 1 Cs s 233 0.416890 0.000011 1 Cs s + 234 -0.320217 -0.000008 1 Cs s 235 0.247945 0.000006 1 Cs s + Vector 417 Occ=0.000000D+00 E= 1.731542D+06 - MO Center= -5.2D-17, -4.6D-18, 3.5D-17, r^2= 2.7D-07 + MO Center= -1.5D-18, 2.0D-20, -6.6D-20, r^2= 2.7D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 32 -0.510016 -0.044482 1 Cs px 33 -0.044482 0.510016 1 Cs py - 252 0.510016 0.044482 1 Cs pz 34 0.350625 -0.000314 1 Cs pz - 251 0.000314 0.350625 1 Cs py 250 0.350625 -0.000314 1 Cs px - 255 -0.325184 -0.028362 1 Cs pz 35 0.325184 0.028362 1 Cs px - 36 0.028362 -0.325184 1 Cs py 254 -0.000200 -0.223557 1 Cs py - + 33 -0.000022 0.620358 1 Cs py 32 -0.620358 -0.000022 1 Cs px + 252 0.620358 0.000022 1 Cs pz 255 -0.395538 -0.000014 1 Cs pz + 36 0.000014 -0.395538 1 Cs py 35 0.395538 0.000014 1 Cs px + 258 0.200126 0.000007 1 Cs pz 39 -0.000007 0.200126 1 Cs py + 38 -0.200126 -0.000007 1 Cs px 261 -0.114069 -0.000004 1 Cs pz + Vector 418 Occ=0.000000D+00 E= 1.731542D+06 - MO Center= 6.5D-19, 1.3D-19, 9.2D-19, r^2= 2.7D-07 + MO Center= 9.6D-20, -1.6D-19, -1.3D-18, r^2= 2.2D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 -0.511952 0.000445 1 Cs pz 251 -0.000445 -0.511952 1 Cs py - 250 -0.511952 0.000445 1 Cs px 33 -0.030474 0.349298 1 Cs py - 32 -0.349298 -0.030474 1 Cs px 252 0.349298 0.030474 1 Cs pz - 254 0.000284 0.326419 1 Cs py 253 0.326419 -0.000284 1 Cs px - 37 0.326419 -0.000284 1 Cs pz 255 -0.222712 -0.019430 1 Cs pz - + 34 -0.556535 -0.274066 1 Cs pz 251 0.274066 -0.556535 1 Cs py + 250 -0.556535 -0.274066 1 Cs px 254 -0.174744 0.354845 1 Cs py + 253 0.354845 0.174744 1 Cs px 37 0.354845 0.174744 1 Cs pz + 257 0.088413 -0.179537 1 Cs py 256 -0.179537 -0.088413 1 Cs px + 40 -0.179537 -0.088413 1 Cs pz 259 0.102334 0.050394 1 Cs px + Vector 419 Occ=0.000000D+00 E= 2.752308D+06 - MO Center= 1.0D-18, -1.6D-18, 2.7D-20, r^2= 1.8D-07 + MO Center= 3.0D-20, 3.2D-19, 7.6D-20, r^2= 2.2D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 32 0.348394 0.727249 1 Cs px 33 -0.608363 0.216579 1 Cs py - 35 -0.159329 -0.332588 1 Cs px 36 0.278218 -0.099047 1 Cs py - 251 -0.000168 -0.221702 1 Cs py 250 0.187112 -0.000736 1 Cs px - 252 0.131815 0.118886 1 Cs pz 38 0.075070 0.156704 1 Cs px - 39 -0.131087 0.046667 1 Cs py 254 0.000077 0.101390 1 Cs py - + 33 -0.691828 -0.336859 1 Cs py 32 -0.336629 0.691904 1 Cs px + 36 0.316389 0.154054 1 Cs py 35 0.153948 -0.316424 1 Cs px + 39 -0.149072 -0.072585 1 Cs py 38 -0.072535 0.149088 1 Cs px + 42 0.084772 0.041276 1 Cs py 41 0.041248 -0.084781 1 Cs px + 45 -0.057774 -0.028131 1 Cs py 44 -0.028112 0.057780 1 Cs px + Vector 420 Occ=0.000000D+00 E= 2.752308D+06 - MO Center= -1.2D-20, -1.4D-19, -2.4D-18, r^2= 2.9D-07 + MO Center= 8.6D-20, -1.9D-19, -2.6D-19, r^2= 2.2D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 -0.886361 0.000083 1 Cs pz 250 0.488783 -0.000331 1 Cs px - 37 0.405353 -0.000038 1 Cs pz 251 -0.000248 0.397578 1 Cs py - 253 -0.223532 0.000151 1 Cs px 40 -0.190989 0.000018 1 Cs pz - 254 0.000113 -0.181821 1 Cs py 43 0.108609 -0.000010 1 Cs pz - 256 0.105321 -0.000071 1 Cs px 257 -0.000053 0.085668 1 Cs py - + 34 0.784483 0.416977 1 Cs pz 251 0.206016 -0.398369 1 Cs py + 250 -0.386114 -0.210961 1 Cs px 37 -0.358762 -0.190693 1 Cs pz + 254 -0.094216 0.182183 1 Cs py 253 0.176579 0.096478 1 Cs px + 40 0.169037 0.089848 1 Cs pz 43 -0.096125 -0.051094 1 Cs pz + 257 0.044391 -0.085839 1 Cs py 256 -0.083198 -0.045457 1 Cs px + Vector 421 Occ=0.000000D+00 E= 2.752308D+06 - MO Center= -4.0D-19, -6.3D-19, -1.3D-19, r^2= 9.8D-08 + MO Center= -6.2D-20, 6.4D-21, -7.1D-21, r^2= 7.2D-08 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 252 0.638475 0.571968 1 Cs pz 33 0.453076 -0.390258 1 Cs py - 255 -0.291989 -0.261574 1 Cs pz 32 0.248217 0.118893 1 Cs px - 36 -0.207202 0.178474 1 Cs py 258 0.137576 0.123245 1 Cs pz - 39 0.097627 -0.084091 1 Cs py 35 -0.113515 -0.054372 1 Cs px - 261 -0.078234 -0.070085 1 Cs pz 250 0.097288 0.000591 1 Cs px - + 252 -0.888251 -0.000392 1 Cs pz 32 -0.444160 0.000009 1 Cs px + 33 -0.000402 0.444091 1 Cs py 255 0.406218 0.000179 1 Cs pz + 35 0.203124 -0.000004 1 Cs px 36 0.000184 -0.203093 1 Cs py + 258 -0.191396 -0.000085 1 Cs pz 261 0.108840 0.000048 1 Cs pz + 38 -0.095705 0.000002 1 Cs px 39 -0.000087 0.095691 1 Cs py + Vector 422 Occ=0.000000D+00 E= 2.752308D+06 - MO Center= -8.4D-21, 1.7D-22, -4.9D-21, r^2= 1.2D-08 + MO Center= 5.5D-21, -1.6D-23, -4.4D-21, r^2= 5.0D-11 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 251 -0.002139 -0.758938 1 Cs py 250 0.711367 -0.002162 1 Cs px - 254 0.000978 0.347080 1 Cs py 253 -0.325325 0.000989 1 Cs px - 32 -0.127010 -0.216987 1 Cs px 257 -0.000461 -0.163532 1 Cs py - 256 0.153282 -0.000466 1 Cs px 252 -0.112922 -0.100077 1 Cs pz - 33 0.116910 -0.014088 1 Cs py 35 0.058085 0.099233 1 Cs px - - Vector 423 Occ=0.000000D+00 E= 3.788633D+06 - MO Center= 2.0D-19, 9.1D-19, -3.6D-19, r^2= 7.0D-07 + 250 -0.683933 0.357610 1 Cs px 251 0.360570 0.676683 1 Cs py + 253 0.312778 -0.163543 1 Cs px 254 -0.164897 -0.309463 1 Cs py + 256 -0.147371 0.077056 1 Cs px 257 0.077694 0.145808 1 Cs py + 259 0.083804 -0.043819 1 Cs px 260 -0.044182 -0.082916 1 Cs py + 262 -0.057115 0.029864 1 Cs px 263 0.030111 0.056509 1 Cs py + + Vector 423 Occ=0.000000D+00 E= 3.788636D+06 + MO Center= -2.9D-19, -1.6D-20, -3.1D-19, r^2= 6.3D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 8 -1.830014 -0.000000 1 Cs s 9 1.399382 0.000000 1 Cs s - 7 1.373530 0.000000 1 Cs s 10 -0.946785 -0.000000 1 Cs s - 11 0.654927 0.000000 1 Cs s 12 -0.473925 -0.000000 1 Cs s - 226 -0.296434 -0.305013 1 Cs s 13 0.354082 -0.000000 1 Cs s - 227 0.226678 0.233238 1 Cs s 225 0.222491 0.228930 1 Cs s - - Vector 424 Occ=0.000000D+00 E= 3.788633D+06 - MO Center= 4.1D-20, 7.4D-20, -1.0D-19, r^2= 3.8D-08 + 8 -1.745509 -0.695027 1 Cs s 9 1.334761 0.531475 1 Cs s + 7 1.310106 0.521658 1 Cs s 10 -0.903065 -0.359582 1 Cs s + 11 0.624683 0.248737 1 Cs s 12 -0.452040 -0.179994 1 Cs s + 13 0.337731 0.134478 1 Cs s 14 -0.257027 -0.102343 1 Cs s + 15 0.197620 0.078688 1 Cs s 16 -0.152073 -0.060552 1 Cs s + + Vector 424 Occ=0.000000D+00 E= 3.788636D+06 + MO Center= 5.6D-25, 1.6D-26, -4.0D-25, r^2= 2.0D-18 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 226 1.275429 1.312339 1 Cs s 227 -0.975299 -1.003524 1 Cs s - 225 -0.957282 -0.984986 1 Cs s 228 0.659862 0.678958 1 Cs s - 229 -0.456451 -0.469661 1 Cs s 230 0.330302 0.339861 1 Cs s - 8 -0.425330 -0.000000 1 Cs s 231 -0.246777 -0.253919 1 Cs s - 9 0.325243 0.000000 1 Cs s 7 0.319235 0.000000 1 Cs s - - Vector 425 Occ=0.000000D+00 E= 9.114946D+06 - MO Center= 3.4D-20, 2.3D-19, -1.7D-19, r^2= 1.6D-07 + 226 -1.878793 -0.000022 1 Cs s 227 1.436682 0.000017 1 Cs s + 225 1.410143 0.000017 1 Cs s 228 -0.972021 -0.000012 1 Cs s + 229 0.672383 0.000008 1 Cs s 230 -0.486557 -0.000006 1 Cs s + 231 0.363519 0.000004 1 Cs s 232 -0.276653 -0.000003 1 Cs s + 233 0.212710 0.000003 1 Cs s 234 -0.163685 -0.000002 1 Cs s + + Vector 425 Occ=0.000000D+00 E= 9.115002D+06 + MO Center= 5.8D-22, 3.4D-21, -2.4D-20, r^2= 1.6D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 7 -1.394636 -0.000000 1 Cs s 6 1.197367 0.000000 1 Cs s - 8 0.999440 0.000000 1 Cs s 9 -0.641830 -0.000000 1 Cs s - 10 0.425947 0.000000 1 Cs s 11 -0.298544 0.000000 1 Cs s - 12 0.218586 -0.000000 1 Cs s 13 -0.164423 0.000000 1 Cs s - 5 0.134477 -0.000000 1 Cs s 14 0.125574 -0.000000 1 Cs s - - Vector 426 Occ=0.000000D+00 E= 9.114946D+06 - MO Center= 7.7D-27, 2.6D-27, -1.5D-27, r^2= 7.7D-19 + 7 1.391359 0.095570 1 Cs s 6 -1.194559 -0.082052 1 Cs s + 8 -0.997091 -0.068488 1 Cs s 9 0.640321 0.043982 1 Cs s + 10 -0.424945 -0.029189 1 Cs s 11 0.297842 0.020458 1 Cs s + 12 -0.218072 -0.014979 1 Cs s 13 0.164036 0.011267 1 Cs s + 5 -0.134170 -0.009216 1 Cs s 14 -0.125279 -0.008605 1 Cs s + + Vector 426 Occ=0.000000D+00 E= 9.115002D+06 + MO Center= -7.1D-27, 7.4D-28, 5.7D-27, r^2= 7.7D-20 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 225 -0.887808 -1.075549 1 Cs s 224 0.762229 0.923415 1 Cs s - 226 0.636231 0.770772 1 Cs s 227 -0.408581 -0.494982 1 Cs s - 228 0.271152 0.328492 1 Cs s 229 -0.190049 -0.230238 1 Cs s - 230 0.139149 0.168574 1 Cs s 231 -0.104670 -0.126804 1 Cs s - 223 0.085606 0.103709 1 Cs s 232 0.079939 0.096843 1 Cs s - - Vector 427 Occ=0.000000D+00 E= 2.193160D+07 - MO Center= 6.4D-21, 4.5D-20, -3.5D-20, r^2= 3.3D-08 + 225 -1.394638 -0.000007 1 Cs s 224 1.197374 0.000006 1 Cs s + 226 0.999440 0.000005 1 Cs s 227 -0.641830 -0.000003 1 Cs s + 228 0.425947 0.000002 1 Cs s 229 -0.298544 -0.000002 1 Cs s + 230 0.218585 0.000001 1 Cs s 231 -0.164423 -0.000001 1 Cs s + 223 0.134486 0.000001 1 Cs s 232 0.125574 0.000001 1 Cs s + + Vector 427 Occ=0.000000D+00 E= 2.193258D+07 + MO Center= -9.6D-28, 3.2D-28, 9.0D-28, r^2= 1.7D-20 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 6 1.267627 0.000000 1 Cs s 5 -1.192288 -0.000000 1 Cs s - 7 -0.720804 -0.000000 1 Cs s 8 0.432161 0.000000 1 Cs s - 9 -0.271500 -0.000000 1 Cs s 10 0.182201 0.000000 1 Cs s - 4 -0.161304 0.000000 1 Cs s 11 -0.129068 0.000000 1 Cs s - 12 0.095085 -0.000000 1 Cs s 13 -0.071752 0.000000 1 Cs s - - Vector 428 Occ=0.000000D+00 E= 2.193160D+07 - MO Center= 2.0D-35, 2.9D-35, -4.8D-35, r^2= 1.9D-33 + 224 1.267698 0.000003 1 Cs s 223 -1.192455 -0.000003 1 Cs s + 225 -0.720826 -0.000002 1 Cs s 226 0.432172 0.000001 1 Cs s + 227 -0.271507 -0.000001 1 Cs s 228 0.182206 0.000000 1 Cs s + 222 -0.161174 -0.000000 1 Cs s 229 -0.129072 -0.000000 1 Cs s + 230 0.095088 0.000000 1 Cs s 231 -0.071754 -0.000000 1 Cs s + + Vector 428 Occ=0.000000D+00 E= 2.193258D+07 + MO Center= 1.1D-21, 1.1D-21, 1.4D-21, r^2= 3.3D-08 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 224 0.798041 0.984891 1 Cs s 223 -0.750611 -0.926355 1 Cs s - 225 -0.453786 -0.560033 1 Cs s 226 0.272069 0.335770 1 Cs s - 227 -0.170924 -0.210944 1 Cs s 228 0.114706 0.141563 1 Cs s - 222 -0.101550 -0.125326 1 Cs s 229 -0.081255 -0.100280 1 Cs s - 230 0.059861 0.073877 1 Cs s 231 -0.045172 -0.055748 1 Cs s - - Vector 429 Occ=0.000000D+00 E= 5.096510D+07 - MO Center= 1.3D-21, 8.9D-21, -7.0D-21, r^2= 6.8D-09 + 6 -1.267141 -0.037566 1 Cs s 5 1.191931 0.035337 1 Cs s + 7 0.720509 0.021361 1 Cs s 8 -0.431982 -0.012807 1 Cs s + 9 0.271388 0.008046 1 Cs s 10 -0.182126 -0.005399 1 Cs s + 4 0.161103 0.004776 1 Cs s 11 0.129015 0.003825 1 Cs s + 12 -0.095046 -0.002818 1 Cs s 13 0.071722 0.002126 1 Cs s + + Vector 429 Occ=0.000000D+00 E= 5.099361D+07 + MO Center= -3.8D-22, 5.1D-23, -9.6D-23, r^2= 6.8D-09 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 5 1.308948 0.000000 1 Cs s 4 -1.172444 -0.000000 1 Cs s - 6 -0.694732 -0.000000 1 Cs s 7 0.317145 0.000000 1 Cs s - 8 -0.184630 -0.000000 1 Cs s 3 -0.172957 0.000000 1 Cs s - 9 0.116759 0.000000 1 Cs s 10 -0.079012 -0.000000 1 Cs s - 11 0.056259 -0.000000 1 Cs s 2 -0.056201 -0.000000 1 Cs s - - Vector 430 Occ=0.000000D+00 E= 5.096510D+07 - MO Center= 2.4D-33, -6.6D-34, 4.0D-33, r^2= 1.5D-32 + 5 1.308019 -0.057805 1 Cs s 4 -1.171985 0.051793 1 Cs s + 6 -0.694123 0.030675 1 Cs s 7 0.316853 -0.014003 1 Cs s + 8 -0.184460 0.008152 1 Cs s 3 -0.173775 0.007680 1 Cs s + 9 0.116652 -0.005155 1 Cs s 10 -0.078940 0.003489 1 Cs s + 11 0.056208 -0.002484 1 Cs s 2 -0.053537 0.002366 1 Cs s + + Vector 430 Occ=0.000000D+00 E= 5.099361D+07 + MO Center= 8.4D-29, -2.3D-30, -1.0D-28, r^2= 9.8D-23 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 223 -0.824369 -1.016740 1 Cs s 222 0.738399 0.910709 1 Cs s - 224 0.437539 0.539641 1 Cs s 225 -0.199736 -0.246346 1 Cs s - 226 0.116279 0.143413 1 Cs s 221 0.108928 0.134346 1 Cs s - 227 -0.073534 -0.090694 1 Cs s 228 0.049761 0.061373 1 Cs s - 229 -0.035431 -0.043700 1 Cs s 220 0.035395 0.043655 1 Cs s - - Vector 431 Occ=0.000000D+00 E= 1.143757D+08 - MO Center= 2.2D-34, 8.9D-34, -1.8D-34, r^2= 2.6D-33 + 223 -1.309296 -0.000001 1 Cs s 222 1.173129 0.000001 1 Cs s + 224 0.694800 0.000001 1 Cs s 225 -0.317162 -0.000000 1 Cs s + 226 0.184641 0.000000 1 Cs s 221 0.173945 0.000000 1 Cs s + 227 -0.116766 -0.000000 1 Cs s 228 0.079017 0.000000 1 Cs s + 229 -0.056263 -0.000000 1 Cs s 220 0.053589 0.000000 1 Cs s + + Vector 431 Occ=0.000000D+00 E= 1.148685D+08 + MO Center= 1.5D-22, 4.1D-23, -1.2D-22, r^2= 1.0D-09 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 222 -0.812982 -1.003317 1 Cs s 221 0.683594 0.843635 1 Cs s - 223 0.450713 0.556233 1 Cs s 224 -0.191902 -0.236830 1 Cs s - 220 0.163737 0.202071 1 Cs s 225 0.083899 0.103541 1 Cs s - 226 -0.048974 -0.060440 1 Cs s 227 0.031164 0.038459 1 Cs s - 219 0.024818 0.030628 1 Cs s 228 -0.021177 -0.026135 1 Cs s - - Vector 432 Occ=0.000000D+00 E= 1.143757D+08 - MO Center= 2.4D-22, 1.7D-21, -1.3D-21, r^2= 1.3D-09 + 4 -1.124497 -0.651749 1 Cs s 3 0.955534 0.553819 1 Cs s + 5 0.621562 0.360252 1 Cs s 6 -0.264439 -0.153266 1 Cs s + 2 0.213511 0.123749 1 Cs s 7 0.115599 0.067000 1 Cs s + 8 -0.067480 -0.039111 1 Cs s 9 0.042940 0.024888 1 Cs s + 10 -0.029180 -0.016913 1 Cs s 1 0.028701 0.016635 1 Cs s + + Vector 432 Occ=0.000000D+00 E= 1.148685D+08 + MO Center= -4.1D-30, -2.4D-33, 2.2D-30, r^2= 3.2D-24 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 -1.291350 -0.000000 1 Cs s 3 1.085827 0.000000 1 Cs s - 5 0.715917 0.000000 1 Cs s 6 -0.304819 -0.000000 1 Cs s - 2 0.260082 0.000000 1 Cs s 7 0.133266 0.000000 1 Cs s - 8 -0.077791 -0.000000 1 Cs s 9 0.049500 0.000000 1 Cs s - 1 0.039421 0.000000 1 Cs s 10 -0.033638 -0.000000 1 Cs s - - Vector 433 Occ=0.000000D+00 E= 2.414431D+08 - MO Center= 5.6D-23, 3.9D-22, -3.1D-22, r^2= 3.5D-10 + 222 1.299719 0.000000 1 Cs s 221 -1.104427 -0.000000 1 Cs s + 223 -0.718416 -0.000000 1 Cs s 224 0.305644 0.000000 1 Cs s + 220 -0.246781 -0.000000 1 Cs s 225 -0.133612 -0.000000 1 Cs s + 226 0.077995 0.000000 1 Cs s 227 -0.049631 -0.000000 1 Cs s + 228 0.033727 0.000000 1 Cs s 219 -0.033174 -0.000000 1 Cs s + + Vector 433 Occ=0.000000D+00 E= 2.497735D+08 + MO Center= 8.2D-24, -1.7D-23, 8.7D-23, r^2= 3.4D-10 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 3 1.439028 0.000000 1 Cs s 2 -1.239554 0.000000 1 Cs s - 4 -0.814795 -0.000000 1 Cs s 5 0.356529 0.000000 1 Cs s - 6 -0.144339 -0.000000 1 Cs s 1 -0.118246 0.000000 1 Cs s - 7 0.063044 0.000000 1 Cs s 8 -0.036962 -0.000000 1 Cs s - - Vector 434 Occ=0.000000D+00 E= 2.414431D+08 - MO Center= -2.1D-36, -7.5D-36, 9.1D-36, r^2= 1.7D-33 + 3 -1.418757 0.101862 1 Cs s 2 1.239290 -0.088977 1 Cs s + 4 0.796854 -0.057211 1 Cs s 5 -0.348002 0.024985 1 Cs s + 6 0.140909 -0.010117 1 Cs s 1 0.119355 -0.008569 1 Cs s + 7 -0.061569 0.004420 1 Cs s 8 0.036103 -0.002592 1 Cs s + + Vector 434 Occ=0.000000D+00 E= 2.497735D+08 + MO Center= 7.5D-31, 1.0D-32, -9.9D-31, r^2= 1.3D-25 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 221 -0.907642 -1.116685 1 Cs s 220 0.781827 0.961894 1 Cs s - 222 0.513918 0.632281 1 Cs s 223 -0.224875 -0.276667 1 Cs s - 224 0.091040 0.112007 1 Cs s 219 0.074582 0.091759 1 Cs s - 225 -0.039764 -0.048923 1 Cs s 226 0.023313 0.028682 1 Cs s - - Vector 435 Occ=0.000000D+00 E= 2.679770D+09 - MO Center= 7.5D-24, 5.1D-23, -4.0D-23, r^2= 5.1D-11 + 221 1.422409 0.000000 1 Cs s 220 -1.242480 -0.000000 1 Cs s + 222 -0.798905 -0.000000 1 Cs s 223 0.348898 0.000000 1 Cs s + 224 -0.141272 -0.000000 1 Cs s 219 -0.119662 -0.000000 1 Cs s + 225 0.061727 0.000000 1 Cs s 226 -0.036196 -0.000000 1 Cs s + + Vector 435 Occ=0.000000D+00 E= 3.467943D+09 + MO Center= 2.3D-24, 6.7D-25, 8.8D-24, r^2= 4.5D-11 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 1 1.377366 0.000000 1 Cs s 2 -1.340151 -0.000000 1 Cs s - 3 0.692379 0.000000 1 Cs s 4 -0.298209 -0.000000 1 Cs s - 5 0.124146 0.000000 1 Cs s 6 -0.050580 -0.000000 1 Cs s - - Vector 436 Occ=0.000000D+00 E= 2.679770D+09 - MO Center= 3.5D-38, 4.0D-38, -4.0D-38, r^2= 3.0D-35 + 1 1.268199 0.537537 1 Cs s 2 -1.233809 -0.522961 1 Cs s + 3 0.641762 0.272016 1 Cs s 4 -0.278237 -0.117933 1 Cs s + 5 0.116098 0.049209 1 Cs s 6 -0.047340 -0.020065 1 Cs s + + Vector 436 Occ=0.000000D+00 E= 3.467943D+09 + MO Center= -1.2D-33, -5.0D-38, 2.0D-33, r^2= 7.4D-29 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 219 -0.871201 -1.066840 1 Cs s 220 0.847662 1.038014 1 Cs s - 221 -0.437938 -0.536282 1 Cs s 222 0.188621 0.230978 1 Cs s - 223 -0.078524 -0.096157 1 Cs s 224 0.031992 0.039177 1 Cs s - + 219 1.377416 0.000000 1 Cs s 220 -1.340065 -0.000000 1 Cs s + 221 0.697030 0.000000 1 Cs s 222 -0.302199 -0.000000 1 Cs s + 223 0.126097 0.000000 1 Cs s 224 -0.051417 -0.000000 1 Cs s + alpha - beta orbital overlaps ----------------------------- @@ -4918,47 +4917,58 @@ task sodft alpha 171 172 173 174 175 176 177 178 179 180 - beta 146 147 69 69 84 85 83 69 69 69 + beta 146 147 147 146 84 85 83 144 143 147 overlap 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 alpha 181 182 183 184 185 186 187 188 189 190 - beta 83 84 85 83 69 69 69 83 84 85 + beta 146 84 85 83 144 143 147 146 84 85 overlap 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 alpha 191 192 193 194 195 196 197 198 199 200 - beta 83 84 69 76 83 84 85 83 84 69 + beta 83 144 143 143 144 84 85 83 146 147 overlap 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 alpha 201 202 203 204 205 206 207 208 209 210 - beta 76 143 143 144 145 146 147 132 143 85 + beta 143 129 143 144 145 146 147 131 145 84 overlap 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 alpha 211 212 213 214 215 216 217 218 - beta 84 143 144 145 146 147 84 147 + beta 83 143 144 145 146 147 85 83 overlap 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -------------------------- Expectation value of S2: -------------------------- = 0.7686 (Exact = 0.7500) - - Task times cpu: 90.9s wall: 90.9s - - + + Task times cpu: 273.8s wall: 274.0s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 2554 2554 3.72e+04 4.82e+04 267 0 0 7968 +number of processes/call 1.54e+00 1.32e+00 1.27e+00 0.00e+00 0.00e+00 +bytes total: 1.02e+09 1.42e+09 9.72e+07 0.00e+00 0.00e+00 6.37e+04 +bytes remote: 2.46e+08 3.98e+08 6.77e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 36403384 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -4967,65 +4977,45 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 20 60 + maximum number of blocks 20 56 current total bytes 0 0 - maximum total bytes 2446840 50281272 - maximum total K-bytes 2447 50282 - maximum total M-bytes 3 51 - - + maximum total bytes 2446872 47842264 + maximum total K-bytes 2447 47843 + maximum total M-bytes 3 48 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, - V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, - J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, - J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, - C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, - K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, - J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, - V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, - B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, - S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, - A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, - D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, - J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, - A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, - R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, - D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, - V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, - A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, - D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, - A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, - and R. J. Harrison - "NWChem: Past, present, and future - J. Chem. Phys. 152, 184102 (2020) - doi:10.1063/5.0004997 - + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, - N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, - J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, - A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, - S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, - V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, - J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, - A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, - D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, - A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, - M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, - J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, - J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, - M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, - J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, + V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, + M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, + R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, + R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, + J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 91.2s wall: 91.2s + Total times cpu: 273.8s wall: 274.0s diff --git a/QA/tests/cs-ano-uncontr/cs-ano-uncontr.out b/QA/tests/cs-ano-uncontr/cs-ano-uncontr.out index e3389aea0e..f973434a51 100644 --- a/QA/tests/cs-ano-uncontr/cs-ano-uncontr.out +++ b/QA/tests/cs-ano-uncontr/cs-ano-uncontr.out @@ -1,6 +1,5 @@ - argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/cs-ano-uncontr/cs-ano-uncontr.nw - NWChem w/ OpenMP: maximum threads = 1 - + argument 1 = cs-ano-uncontr.nw + ============================== echo of input deck ============================== @@ -194,26 +193,26 @@ task dft - - - Northwest Computational Chemistry Package (NWChem) 7.3.1 - -------------------------------------------------------- - - + + + Northwest Computational Chemistry Package (NWChem) 6.8 + ------------------------------------------------------ + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2025 + + Copyright (c) 1994-2017 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -229,17 +228,16 @@ task dft Job information --------------- - hostname = mica - program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem - date = Mon Jan 26 22:33:36 2026 + hostname = kohn + program = ../../../bin/LINUX64/nwchem + date = Wed Sep 20 10:29:34 2017 - compiled = Mon_Jan_26_20:52:02_2026 - source = /data/edo/nwchem/nwchem_libstdcpp-error - nwchem branch = 7.3.1 - nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 - ga revision = 5.9.2 - use scalapack = T - input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/cs-ano-uncontr/cs-ano-uncontr.nw + compiled = Wed_Sep_20_10:10:43_2017 + source = /home/niri/nwchem/nwchem-6.8 + nwchem branch = 6.8 + nwchem revision = 29444 + ga revision = N/A + input = cs-ano-uncontr.nw prefix = cs-ano-uncontr. data base = ./cs-ano-uncontr.db status = startup @@ -251,47 +249,47 @@ task dft Memory information ------------------ - heap = 32767994 doubles = 250.0 Mbytes - stack = 32767999 doubles = 250.0 Mbytes - global = 65536000 doubles = 500.0 Mbytes (distinct from heap & stack) - total = 131071993 doubles = 1000.0 Mbytes + heap = 32767996 doubles = 250.0 Mbytes + stack = 32768001 doubles = 250.0 Mbytes + global = 65536000 doubles = 500.0 Mbytes (distinct from heap & stack) + total = 131071997 doubles = 1000.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Cs 55.0000 0.00000000 0.00000000 0.00000000 - + Atomic Mass ----------- - + Cs 132.905100 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -300,14 +298,17 @@ task dft X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + XYZ format geometry ------------------- 1 geometry Cs 0.00000000 0.00000000 0.00000000 - + + library name resolved from: environment + library file name is: + Basis "ao basis" -> "" (spherical) ----- Cs (Caesium) @@ -315,153 +316,153 @@ task dft Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.36692484E+11 1.000000 - + 2 S 2.73384968E+10 1.000000 - + 3 S 5.46769936E+09 1.000000 - + 4 S 1.09353987E+09 1.000000 - + 5 S 2.18707974E+08 1.000000 - + 6 S 4.37415949E+07 1.000000 - + 7 S 7.87368734E+06 1.000000 - + 8 S 1.85215565E+06 1.000000 - + 9 S 5.04542030E+05 1.000000 - + 10 S 1.54191073E+05 1.000000 - + 11 S 5.16388627E+04 1.000000 - + 12 S 1.86600284E+04 1.000000 - + 13 S 7.17733645E+03 1.000000 - + 14 S 2.90288968E+03 1.000000 - + 15 S 1.22409014E+03 1.000000 - + 16 S 5.34883231E+02 1.000000 - + 17 S 2.38946336E+02 1.000000 - + 18 S 1.09978553E+02 1.000000 - + 19 S 5.23596680E+01 1.000000 - + 20 S 2.53350581E+01 1.000000 - + 21 S 1.24425921E+01 1.000000 - + 22 S 6.07225684E+00 1.000000 - + 23 S 2.89759660E+00 1.000000 - + 24 S 1.33489028E+00 1.000000 - + 25 S 5.52116560E-01 1.000000 - + 26 S 2.17629200E-01 1.000000 - + 27 S 8.70516800E-02 1.000000 - + 28 S 3.48206700E-02 1.000000 - + 29 S 1.39282700E-02 1.000000 - + 30 S 5.57131000E-03 1.000000 - + 31 S 2.22852000E-03 1.000000 - + 32 P 3.12748924E+06 1.000000 - + 33 P 4.59367446E+05 1.000000 - + 34 P 9.66368075E+04 1.000000 - + 35 P 2.53251102E+04 1.000000 - + 36 P 7.89800768E+03 1.000000 - + 37 P 2.83659436E+03 1.000000 - + 38 P 1.13593879E+03 1.000000 - + 39 P 4.93723904E+02 1.000000 - + 40 P 2.27953266E+02 1.000000 - + 41 P 1.09896427E+02 1.000000 - + 42 P 5.44932110E+01 1.000000 - + 43 P 2.68611892E+01 1.000000 - + 44 P 1.35790489E+01 1.000000 - + 45 P 6.89780504E+00 1.000000 - + 46 P 3.35956284E+00 1.000000 - + 47 P 1.60472212E+00 1.000000 - + 48 P 6.47382360E-01 1.000000 - + 49 P 2.58952940E-01 1.000000 - + 50 P 1.03581180E-01 1.000000 - + 51 P 4.14324700E-02 1.000000 - + 52 P 1.65729900E-02 1.000000 - + 53 P 6.62919000E-03 1.000000 - + 54 D 2.90288968E+03 1.000000 - + 55 D 1.22409014E+03 1.000000 - + 56 D 5.34883231E+02 1.000000 - + 57 D 2.38946336E+02 1.000000 - + 58 D 1.09978553E+02 1.000000 - + 59 D 5.23596680E+01 1.000000 - + 60 D 2.53350581E+01 1.000000 - + 61 D 1.24425921E+01 1.000000 - + 62 D 6.07225684E+00 1.000000 - + 63 D 2.89759660E+00 1.000000 - + 64 D 1.33489028E+00 1.000000 - + 65 D 5.52116560E-01 1.000000 - + 66 D 1.93240800E-01 1.000000 - + 67 D 6.76342800E-02 1.000000 - + 68 D 2.70537100E-02 1.000000 - + 69 F 1.33217200E+00 1.000000 - + 70 F 5.32869000E-01 1.000000 - + 71 F 2.13147000E-01 1.000000 - + 72 F 8.52590000E-02 1.000000 - + 73 G 1.66520000E+00 1.000000 - + 74 G 2.66400000E-01 1.000000 - + Summary of "ao basis" -> "" (spherical) @@ -472,11 +473,11 @@ task dft xc_inp: hfexch multiplicative factor not found. - + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -486,21 +487,20 @@ task dft Cs user specified 74 218 31s22p15d4f2g - + Using Relativistic ZORA Model Potential Approach C. van Wullen, J. Chem. Phys. 109, 392 (1998) C. van Wullen, C. Michauk, J. Chem. Phys. 123, 204113 (2005) - + Reading Model Potential File: - /data/edo/nwchem/nwchem_libstdcpp-error/src/basis/libraries/rel-modelpotentials - /modbas.4c - + /home/niri/nwchem/nwchem-6.8/src/basis/libraries/rel-modelpotentials/modbas.4c + Caching 1-el integrals - IANGQUAD = 0 - IANGQUAD must be in the range: 1- 29 ; resetting. + IANGQUAD = 0 + IANGQUAD must be in the range: 1- 29 ; resetting. itol2e modified to match energy convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -512,18 +512,18 @@ task dft Charge : 0 Spin multiplicity: 2 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 + Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 218 number of shells: 74 Convergence on energy requested: 1.00D-10 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Hartree-Fock (Exact) Exchange 1.000 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -536,9 +536,9 @@ task dft Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters + dE off: 2 iters 30 iters 30 iters + - Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-30 @@ -547,328 +547,326 @@ task dft XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-11 - dft: using ZORA - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -7553.93062061 Performing ZORA calculations ---------------------------- - + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7553.93062061 Read atomic ZORA corrections from ./cs-ano-uncontr.zora_sf dft_zora_read: failed to open./cs-ano-uncontr.zora_sf Generating atomic ZORA corrections ---------------------------------- - + In dft_scf:: zora:Knucl= F - Local filesystem for scratch_dir Grid_pts file = ./cs-ano-uncontr.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 24 Max. recs in file = 3148778 + Max. records in memory = 24 Max. recs in file = 766119 Grid integrated density: 55.000000000000 Requested integration accuracy: 0.10E-19 Wrote atomic ZORA corrections to ./cs-ano-uncontr.zora_sf - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7553.93062061 - + Non-variational initial energy ------------------------------ Total energy = -7553.894963 1-e energy = -10356.411595 2-e energy = 2802.516633 - HOMO = -0.053386 - LUMO = 0.004555 - - Time after variat. SCF: 5.8 - Time prior to 1st pass: 5.8 + HOMO = -0.053377 + LUMO = 0.004561 + + Time after variat. SCF: 10.9 + Time prior to 1st pass: 10.9 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.46 32462074 + Heap Space remaining (MW): 32.46 32462076 Stack Space remaining (MW): 32.67 32671068 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7845.2994547631 -7.85D+03 5.15D-03 2.84D+06 6.5 + d= 0,ls=0.0,diis 1 -7845.2994556604 -7.85D+03 5.15D-03 2.84D+06 13.7 4.97D-03 2.84D+06 - d= 0,ls=0.0,diis 2 -7908.4820150873 -6.32D+01 1.18D-03 2.07D+01 7.3 + d= 0,ls=0.0,diis 2 -7908.4819983242 -6.32D+01 1.18D-03 2.07D+01 16.5 9.97D-04 2.07D+01 - d= 0,ls=0.0,diis 3 -7908.6140071396 -1.32D-01 9.06D-04 1.09D+00 8.1 + d= 0,ls=0.0,diis 3 -7908.6139895952 -1.32D-01 9.06D-04 1.09D+00 19.3 7.95D-04 1.09D+00 - d= 0,ls=0.0,diis 4 -7908.6411861051 -2.72D-02 2.75D-04 3.86D-02 8.8 + d= 0,ls=0.0,diis 4 -7908.6411683107 -2.72D-02 2.75D-04 3.86D-02 22.1 1.82D-04 3.84D-02 - d= 0,ls=0.0,diis 5 -7908.6431292428 -1.94D-03 1.37D-04 2.30D-04 10.2 + d= 0,ls=0.0,diis 5 -7908.6431114098 -1.94D-03 1.37D-04 2.30D-04 26.5 2.79D-05 2.27D-04 Resetting Diis - d= 0,ls=0.0,diis 6 -7908.6431687604 -3.95D-05 1.07D-04 3.09D-06 11.6 + d= 0,ls=0.0,diis 6 -7908.6431509141 -3.95D-05 1.07D-04 3.09D-06 30.9 3.90D-06 2.99D-07 - d= 0,ls=0.0,diis 7 -7908.6431783052 -9.54D-06 4.54D-05 6.33D-07 12.9 + d= 0,ls=0.0,diis 7 -7908.6431604529 -9.54D-06 4.54D-05 6.33D-07 35.5 1.30D-06 2.16D-08 - d= 0,ls=0.0,diis 8 -7908.6431803019 -2.00D-06 5.00D-05 1.99D-07 14.3 - 1.19D-06 4.84D-09 - d= 0,ls=0.0,diis 9 -7908.6431811851 -8.83D-07 7.40D-06 1.27D-08 15.6 - 2.22D-07 9.82D-09 - d= 0,ls=0.0,diis 10 -7908.6431812018 -1.66D-08 3.61D-07 4.55D-11 17.0 - 1.41D-08 3.93D-11 - d= 0,ls=0.0,diis 11 -7908.6431812018 -1.27D-11 4.71D-08 1.21D-11 18.3 - 9.07D-09 8.17D-12 + d= 0,ls=0.0,diis 8 -7908.6431624489 -2.00D-06 5.00D-05 1.98D-07 40.2 + 1.19D-06 4.81D-09 + d= 0,ls=0.0,diis 9 -7908.6431633316 -8.83D-07 7.37D-06 1.26D-08 44.8 + 2.20D-07 9.76D-09 + d= 0,ls=0.0,diis 10 -7908.6431633481 -1.64D-08 3.55D-07 3.88D-11 49.4 + 9.44D-09 2.98D-11 + d= 0,ls=0.0,diis 11 -7908.6431633481 -2.36D-11 7.36D-08 1.32D-12 54.0 + 5.87D-09 6.94D-13 (nogshift,skip_gshiftAOev,done_Fji)=( 1,F,F) - Total DFT energy = -7908.643181201789 - One electron energy = -10765.954224965684 - Coulomb energy = 3048.400537315008 - Exchange-Corr. energy = -191.089493551114 + Total DFT energy = -7908.643163348079 + One electron energy = -10765.954208901816 + Coulomb energy = 3048.400538936150 + Exchange-Corr. energy = -191.089493382413 Nuclear repulsion energy = 0.000000000000 - Scaling correction = 129.463977898915 + Scaling correction = 129.463975647878 Numeric. integr. density = 0.000000000000 - Total iterative time = 12.9s + Total iterative time = 43.4s + - DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.328427D+03 - MO Center= 2.2D-14, -2.1D-14, -2.3D-15, r^2= 2.4D-04 + MO Center= 7.4D-17, -9.1D-17, 5.1D-17, r^2= 2.4D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.353860 1 Cs s 15 0.329041 1 Cs s 14 0.188379 1 Cs s 17 0.147481 1 Cs s 13 0.085109 1 Cs s 12 0.034255 1 Cs s - + Vector 2 Occ=1.000000D+00 E=-2.122358D+02 - MO Center= 7.9D-13, 2.0D-11, 9.0D-11, r^2= 4.1D-03 + MO Center= -3.4D-12, 4.5D-12, -2.5D-12, r^2= 4.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.589640 1 Cs s 18 0.415860 1 Cs s 16 -0.215907 1 Cs s 20 0.166806 1 Cs s 15 -0.146752 1 Cs s 17 -0.082684 1 Cs s 14 -0.071575 1 Cs s 13 -0.029991 1 Cs s - + Vector 3 Occ=1.000000D+00 E=-1.901046D+02 - MO Center= -1.5D-11, -6.1D-11, -2.8D-11, r^2= 3.3D-03 + MO Center= 4.7D-13, -2.8D-13, -8.2D-13, r^2= 3.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.276918 1 Cs py 61 0.235811 1 Cs pz - 63 0.211488 1 Cs py 57 0.190104 1 Cs py - 64 0.180094 1 Cs pz 58 0.161884 1 Cs pz - 59 0.106312 1 Cs px 54 0.087109 1 Cs py - 62 0.081192 1 Cs px 55 0.074178 1 Cs pz - + 61 0.316350 1 Cs pz 64 0.241603 1 Cs pz + 58 0.217173 1 Cs pz 59 -0.179131 1 Cs px + 62 -0.136806 1 Cs px 56 -0.122973 1 Cs px + 60 0.106899 1 Cs py 55 0.099513 1 Cs pz + 63 0.081641 1 Cs py 57 0.073386 1 Cs py + Vector 4 Occ=1.000000D+00 E=-1.901046D+02 - MO Center= 3.9D-11, 2.0D-11, -3.2D-11, r^2= 3.3D-03 + MO Center= 2.7D-12, 5.0D-13, 1.4D-12, r^2= 3.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.270397 1 Cs px 61 -0.244198 1 Cs pz - 62 0.206509 1 Cs px 56 0.185627 1 Cs px - 64 -0.186499 1 Cs pz 58 -0.167641 1 Cs pz - 60 0.104140 1 Cs py 53 0.085058 1 Cs px - 63 0.079534 1 Cs py 55 -0.076816 1 Cs pz - + 59 0.333895 1 Cs px 62 0.255003 1 Cs px + 56 0.229218 1 Cs px 61 0.168106 1 Cs pz + 64 0.128386 1 Cs pz 58 0.115404 1 Cs pz + 53 0.105032 1 Cs px 65 0.070488 1 Cs px + 60 0.062028 1 Cs py 55 0.052880 1 Cs pz + Vector 5 Occ=1.000000D+00 E=-1.901046D+02 - MO Center= -1.3D-11, 1.9D-11, -8.1D-12, r^2= 3.3D-03 + MO Center= 6.0D-14, -4.8D-12, 1.6D-12, r^2= 3.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.243260 1 Cs px 60 -0.236778 1 Cs py - 62 0.185783 1 Cs px 63 -0.180833 1 Cs py - 61 0.168384 1 Cs pz 56 0.166998 1 Cs px - 57 -0.162548 1 Cs py 64 0.128598 1 Cs pz - 58 0.115595 1 Cs pz 53 0.076521 1 Cs px - + 60 0.358215 1 Cs py 63 0.273576 1 Cs py + 57 0.245913 1 Cs py 61 -0.123514 1 Cs pz + 54 0.112682 1 Cs py 64 -0.094331 1 Cs pz + 58 -0.084792 1 Cs pz 66 0.075622 1 Cs py + 51 0.039421 1 Cs py 55 -0.038853 1 Cs pz + Vector 6 Occ=1.000000D+00 E=-4.576636D+01 - MO Center= -1.7D-09, -8.6D-10, 2.0D-09, r^2= 2.8D-02 + MO Center= -4.8D-11, -2.3D-11, 2.0D-11, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.881693 1 Cs s 19 -0.614463 1 Cs s 22 0.396804 1 Cs s 18 -0.295474 1 Cs s 16 0.106038 1 Cs s 15 0.068539 1 Cs s 17 0.043425 1 Cs s 14 0.032624 1 Cs s - + Vector 7 Occ=1.000000D+00 E=-3.847607D+01 - MO Center= 1.4D-09, 7.3D-10, -1.6D-09, r^2= 2.8D-02 + MO Center= -2.9D-12, 9.2D-12, -2.3D-13, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.402908 1 Cs pz 68 -0.351278 1 Cs px - 67 0.209657 1 Cs pz 73 0.189227 1 Cs pz - 65 -0.182790 1 Cs px 69 -0.177392 1 Cs py - 71 -0.164978 1 Cs px 61 -0.153009 1 Cs pz - 59 0.133402 1 Cs px 58 -0.098285 1 Cs pz - + 69 0.544324 1 Cs py 66 0.283243 1 Cs py + 72 0.255643 1 Cs py 60 -0.206714 1 Cs py + 68 -0.136391 1 Cs px 57 -0.132782 1 Cs py + 63 -0.106218 1 Cs py 65 -0.070972 1 Cs px + 71 -0.064056 1 Cs px 54 -0.057776 1 Cs py + Vector 8 Occ=1.000000D+00 E=-3.847607D+01 - MO Center= 7.9D-11, -2.0D-10, -6.9D-11, r^2= 2.8D-02 + MO Center= 7.6D-12, 1.1D-12, 1.2D-11, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.428567 1 Cs px 70 0.261086 1 Cs pz - 69 -0.255663 1 Cs py 65 0.223008 1 Cs px - 71 0.201277 1 Cs px 59 -0.162754 1 Cs px - 67 0.135858 1 Cs pz 66 -0.133036 1 Cs py - 73 0.122619 1 Cs pz 72 -0.120073 1 Cs py - + 70 0.458456 1 Cs pz 68 0.324573 1 Cs px + 67 0.238561 1 Cs pz 73 0.215314 1 Cs pz + 61 -0.174104 1 Cs pz 65 0.168894 1 Cs px + 71 0.152436 1 Cs px 59 -0.123260 1 Cs px + 58 -0.111835 1 Cs pz 64 -0.089462 1 Cs pz + Vector 9 Occ=1.000000D+00 E=-3.847607D+01 - MO Center= 2.4D-11, -8.7D-12, -1.9D-11, r^2= 2.8D-02 + MO Center= 4.3D-11, 1.4D-11, -3.2D-11, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.469433 1 Cs py 70 0.294446 1 Cs pz - 66 0.244273 1 Cs py 72 0.220470 1 Cs py - 60 -0.178273 1 Cs py 67 0.153217 1 Cs pz - 73 0.138287 1 Cs pz 57 -0.114513 1 Cs py - 61 -0.111819 1 Cs pz 68 0.100664 1 Cs px - + 68 0.439601 1 Cs px 70 -0.323588 1 Cs pz + 65 0.228750 1 Cs px 71 0.206459 1 Cs px + 67 -0.168382 1 Cs pz 59 -0.166944 1 Cs px + 73 -0.151974 1 Cs pz 69 0.138711 1 Cs py + 61 0.122887 1 Cs pz 56 -0.107236 1 Cs px + Vector 10 Occ=1.000000D+00 E=-2.781256D+01 - MO Center= -3.3D-11, -5.5D-11, 3.0D-11, r^2= 2.5D-02 + MO Center= -1.5D-13, 1.4D-13, 7.4D-15, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.237661 1 Cs d 1 129 0.221096 1 Cs d -1 - 136 -0.218997 1 Cs d 1 134 0.203732 1 Cs d -1 - 128 -0.148412 1 Cs d -2 126 -0.143546 1 Cs d 1 - 133 -0.136757 1 Cs d -2 124 0.133541 1 Cs d -1 - 132 0.133393 1 Cs d 2 137 0.122917 1 Cs d 2 - + 128 0.271856 1 Cs d -2 133 0.250506 1 Cs d -2 + 131 0.200360 1 Cs d 1 136 0.184625 1 Cs d 1 + 132 0.168705 1 Cs d 2 123 0.164200 1 Cs d -2 + 137 0.155456 1 Cs d 2 126 0.121017 1 Cs d 1 + 127 0.101897 1 Cs d 2 138 0.092058 1 Cs d -2 + Vector 11 Occ=1.000000D+00 E=-2.781256D+01 - MO Center= -2.1D-11, -8.2D-12, -2.4D-11, r^2= 2.5D-02 + MO Center= 9.9D-13, -3.7D-13, 4.5D-13, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 0.270530 1 Cs d -1 134 0.249284 1 Cs d -1 - 130 -0.198941 1 Cs d 0 135 -0.183317 1 Cs d 0 - 124 0.163399 1 Cs d -1 128 0.122851 1 Cs d -2 - 125 -0.120159 1 Cs d 0 133 0.113203 1 Cs d -2 - 131 0.112275 1 Cs d 1 136 0.103458 1 Cs d 1 - + 128 0.221084 1 Cs d -2 129 0.213088 1 Cs d -1 + 133 0.203721 1 Cs d -2 134 0.196353 1 Cs d -1 + 131 -0.158575 1 Cs d 1 136 -0.146122 1 Cs d 1 + 130 0.141204 1 Cs d 0 123 0.133534 1 Cs d -2 + 135 0.130115 1 Cs d 0 124 0.128704 1 Cs d -1 + Vector 12 Occ=1.000000D+00 E=-2.781256D+01 - MO Center= -7.9D-11, 2.9D-10, -4.7D-11, r^2= 2.5D-02 + MO Center= 1.7D-13, -1.1D-12, -7.0D-13, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 130 0.261642 1 Cs d 0 135 0.241094 1 Cs d 0 - 128 0.185274 1 Cs d -2 133 0.170724 1 Cs d -2 - 125 0.158031 1 Cs d 0 132 0.148259 1 Cs d 2 - 137 0.136616 1 Cs d 2 123 0.111905 1 Cs d -2 - 129 0.108383 1 Cs d -1 134 0.099871 1 Cs d -1 - + 130 0.347544 1 Cs d 0 135 0.320250 1 Cs d 0 + 125 0.209915 1 Cs d 0 129 -0.141960 1 Cs d -1 + 134 -0.130812 1 Cs d -1 140 0.117688 1 Cs d 0 + 124 -0.085743 1 Cs d -1 120 0.083328 1 Cs d 0 + 131 0.049316 1 Cs d 1 139 -0.048072 1 Cs d -1 + Vector 13 Occ=1.000000D+00 E=-2.781256D+01 - MO Center= -3.1D-11, -1.7D-12, 8.4D-12, r^2= 2.5D-02 + MO Center= -3.0D-13, -2.4D-13, 5.4D-13, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 0.221876 1 Cs d -2 133 0.204451 1 Cs d -2 - 132 0.188550 1 Cs d 2 137 0.173743 1 Cs d 2 - 130 -0.163799 1 Cs d 0 131 -0.150527 1 Cs d 1 - 135 -0.150935 1 Cs d 0 136 -0.138705 1 Cs d 1 - 123 0.134012 1 Cs d -2 127 0.113883 1 Cs d 2 - + 129 0.276405 1 Cs d -1 134 0.254698 1 Cs d -1 + 124 0.166948 1 Cs d -1 132 0.150767 1 Cs d 2 + 128 -0.146074 1 Cs d -2 131 0.146652 1 Cs d 1 + 137 0.138926 1 Cs d 2 133 -0.134603 1 Cs d -2 + 136 0.135135 1 Cs d 1 139 0.093598 1 Cs d -1 + Vector 14 Occ=1.000000D+00 E=-2.781256D+01 - MO Center= -2.5D-11, -1.4D-12, -3.3D-13, r^2= 2.5D-02 + MO Center= 4.6D-13, 8.4D-13, 4.3D-13, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 0.255218 1 Cs d 2 137 0.235175 1 Cs d 2 - 131 0.211575 1 Cs d 1 136 0.194959 1 Cs d 1 - 128 -0.158657 1 Cs d -2 127 0.154151 1 Cs d 2 - 133 -0.146197 1 Cs d -2 126 0.127790 1 Cs d 1 - 130 -0.101598 1 Cs d 0 123 -0.095828 1 Cs d -2 - - Vector 15 Occ=1.000000D+00 E=-9.328876D+00 - MO Center= 6.7D-10, -1.5D-09, -9.6D-10, r^2= 1.5D-01 + 132 0.295228 1 Cs d 2 137 0.272042 1 Cs d 2 + 131 -0.237942 1 Cs d 1 136 -0.219256 1 Cs d 1 + 127 0.178316 1 Cs d 2 126 -0.143716 1 Cs d 1 + 142 0.099972 1 Cs d 2 141 -0.080574 1 Cs d 1 + 122 0.070785 1 Cs d 2 121 -0.057050 1 Cs d 1 + + Vector 15 Occ=1.000000D+00 E=-9.328875D+00 + MO Center= -1.3D-13, -6.5D-13, -8.7D-13, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.962172 1 Cs s 21 0.877837 1 Cs s 24 -0.579471 1 Cs s 22 0.489678 1 Cs s 19 -0.335486 1 Cs s 18 -0.152333 1 Cs s 16 0.049509 1 Cs s 15 0.031891 1 Cs s - + Vector 16 Occ=1.000000D+00 E=-6.898188D+00 - MO Center= 5.7D-10, -9.6D-10, -1.2D-10, r^2= 1.7D-01 + MO Center= 2.4D-13, -2.5D-13, 7.1D-14, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.540289 1 Cs pz 79 0.449826 1 Cs pz - 70 -0.372037 1 Cs pz 75 -0.235970 1 Cs py - 78 -0.196461 1 Cs py 67 -0.168036 1 Cs pz - 69 0.162487 1 Cs py 74 0.147575 1 Cs px - 77 0.122866 1 Cs px 68 -0.101619 1 Cs px - + 74 0.493663 1 Cs px 77 0.411007 1 Cs px + 68 -0.339931 1 Cs px 75 0.270901 1 Cs py + 76 -0.228652 1 Cs pz 78 0.225543 1 Cs py + 79 -0.190367 1 Cs pz 69 -0.186540 1 Cs py + 70 0.157447 1 Cs pz 65 -0.153535 1 Cs px + Vector 17 Occ=1.000000D+00 E=-6.898188D+00 - MO Center= -3.1D-10, -1.1D-09, -3.4D-10, r^2= 1.7D-01 + MO Center= -2.1D-13, 1.1D-12, 1.1D-12, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 0.577983 1 Cs px 77 0.481208 1 Cs px - 68 -0.397993 1 Cs px 65 -0.179759 1 Cs px - 76 -0.180573 1 Cs pz 79 -0.150339 1 Cs pz - 70 0.124341 1 Cs pz 59 0.095332 1 Cs px - 80 0.062583 1 Cs px 56 0.059861 1 Cs px - + 75 0.460053 1 Cs py 76 0.390652 1 Cs pz + 78 0.383025 1 Cs py 79 0.325243 1 Cs pz + 69 -0.316788 1 Cs py 70 -0.268998 1 Cs pz + 66 -0.143082 1 Cs py 67 -0.121497 1 Cs pz + 60 0.075881 1 Cs py 74 -0.071518 1 Cs px + Vector 18 Occ=1.000000D+00 E=-6.898188D+00 - MO Center= 7.9D-10, 3.8D-10, 2.9D-10, r^2= 1.7D-01 + MO Center= 3.2D-13, -3.7D-13, 1.8D-13, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.557664 1 Cs py 78 0.464292 1 Cs py - 69 -0.384001 1 Cs py 76 0.211787 1 Cs pz - 79 0.176326 1 Cs pz 66 -0.173440 1 Cs py - 70 -0.145834 1 Cs pz 74 0.116320 1 Cs px - 77 0.096844 1 Cs px 60 0.091981 1 Cs py - + 76 0.405564 1 Cs pz 74 0.347209 1 Cs px + 79 0.337659 1 Cs pz 75 -0.290406 1 Cs py + 77 0.289075 1 Cs px 70 -0.279267 1 Cs pz + 78 -0.241782 1 Cs py 68 -0.239085 1 Cs px + 69 0.199971 1 Cs py 67 -0.126135 1 Cs pz + Vector 19 Occ=1.000000D+00 E=-3.253229D+00 - MO Center= 5.6D-11, -6.3D-10, -4.6D-10, r^2= 2.3D-01 + MO Center= -2.3D-13, 1.5D-13, -4.6D-13, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 144 0.410130 1 Cs d -1 149 0.317237 1 Cs d -1 - 139 0.174243 1 Cs d -1 143 0.162436 1 Cs d -2 - 147 -0.145788 1 Cs d 2 129 -0.138927 1 Cs d -1 - 145 -0.136371 1 Cs d 0 148 0.125645 1 Cs d -2 - 152 -0.112768 1 Cs d 2 150 -0.105484 1 Cs d 0 - + 145 0.337316 1 Cs d 0 150 0.260915 1 Cs d 0 + 146 -0.252721 1 Cs d 1 143 -0.221287 1 Cs d -2 + 151 -0.195480 1 Cs d 1 148 -0.171166 1 Cs d -2 + 140 0.143308 1 Cs d 0 130 -0.114262 1 Cs d 0 + 141 -0.107368 1 Cs d 1 144 0.095894 1 Cs d -1 + Vector 20 Occ=1.000000D+00 E=-3.253229D+00 - MO Center= -7.2D-10, -1.6D-09, 3.3D-10, r^2= 2.3D-01 + MO Center= -4.2D-13, 4.5D-13, 1.2D-13, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 146 0.268928 1 Cs d 1 143 0.262426 1 Cs d -2 - 144 -0.248575 1 Cs d -1 151 0.208017 1 Cs d 1 - 148 0.202988 1 Cs d -2 147 -0.201510 1 Cs d 2 - 149 -0.192274 1 Cs d -1 152 -0.155869 1 Cs d 2 - 141 0.114254 1 Cs d 1 138 0.111492 1 Cs d -2 - + 147 0.345454 1 Cs d 2 152 0.267210 1 Cs d 2 + 143 -0.244322 1 Cs d -2 146 0.225255 1 Cs d 1 + 148 -0.188984 1 Cs d -2 151 0.174235 1 Cs d 1 + 142 0.146766 1 Cs d 2 132 -0.117019 1 Cs d 2 + 145 0.113473 1 Cs d 0 138 -0.103800 1 Cs d -2 + Vector 21 Occ=1.000000D+00 E=-3.253229D+00 - MO Center= -8.2D-11, -4.2D-10, 1.4D-09, r^2= 2.3D-01 + MO Center= -4.7D-13, 5.0D-13, -8.0D-13, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 145 0.433284 1 Cs d 0 150 0.335146 1 Cs d 0 - 147 -0.219669 1 Cs d 2 140 0.184080 1 Cs d 0 - 152 -0.169915 1 Cs d 2 130 -0.146770 1 Cs d 0 - 135 -0.094368 1 Cs d 0 142 -0.093326 1 Cs d 2 - 125 -0.090666 1 Cs d 0 144 0.082881 1 Cs d -1 - + 145 0.303672 1 Cs d 0 146 0.290271 1 Cs d 1 + 150 0.234891 1 Cs d 0 151 0.224525 1 Cs d 1 + 147 -0.179081 1 Cs d 2 143 0.169024 1 Cs d -2 + 152 -0.138520 1 Cs d 2 148 0.130741 1 Cs d -2 + 140 0.129014 1 Cs d 0 141 0.123321 1 Cs d 1 + Vector 22 Occ=1.000000D+00 E=-3.253229D+00 - MO Center= -3.2D-10, 1.2D-09, 1.1D-10, r^2= 2.3D-01 + MO Center= -4.5D-13, 5.4D-13, 3.0D-14, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 147 0.353781 1 Cs d 2 152 0.273651 1 Cs d 2 - 146 0.264909 1 Cs d 1 151 0.204908 1 Cs d 1 - 145 0.180388 1 Cs d 0 142 0.150303 1 Cs d 2 - 150 0.139531 1 Cs d 0 132 -0.119840 1 Cs d 2 - 141 0.112546 1 Cs d 1 143 0.096513 1 Cs d -2 - + 143 0.317068 1 Cs d -2 147 0.287917 1 Cs d 2 + 148 0.245253 1 Cs d -2 152 0.222705 1 Cs d 2 + 146 -0.184457 1 Cs d 1 145 0.158937 1 Cs d 0 + 151 -0.142678 1 Cs d 1 138 0.134706 1 Cs d -2 + 150 0.122938 1 Cs d 0 142 0.122321 1 Cs d 2 + Vector 23 Occ=1.000000D+00 E=-3.253229D+00 - MO Center= -1.1D-10, 9.3D-11, -7.0D-11, r^2= 2.3D-01 + MO Center= 9.2D-14, -4.4D-13, -4.9D-14, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 143 0.372211 1 Cs d -2 146 -0.302809 1 Cs d 1 - 148 0.287907 1 Cs d -2 151 -0.234224 1 Cs d 1 - 138 0.158133 1 Cs d -2 141 -0.128648 1 Cs d 1 - 128 -0.126082 1 Cs d -2 131 0.102573 1 Cs d 1 - 147 0.094468 1 Cs d 2 133 -0.081067 1 Cs d -2 - + 144 0.474213 1 Cs d -1 149 0.366805 1 Cs d -1 + 139 0.201469 1 Cs d -1 129 -0.160634 1 Cs d -1 + 146 0.106356 1 Cs d 1 134 -0.103283 1 Cs d -1 + 124 -0.099231 1 Cs d -1 154 0.084055 1 Cs d -1 + 151 0.082267 1 Cs d 1 143 0.080235 1 Cs d -2 + Vector 24 Occ=1.000000D+00 E=-1.310964D+00 - MO Center= 3.4D-08, -3.3D-08, -2.7D-08, r^2= 9.9D-01 + MO Center= 1.0D-11, -2.2D-11, 3.5D-12, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.772258 1 Cs s 24 -0.672880 1 Cs s @@ -876,957 +874,955 @@ task dft 21 0.394879 1 Cs s 22 0.221290 1 Cs s 19 -0.130539 1 Cs s 18 -0.058906 1 Cs s 28 0.028357 1 Cs s - - Vector 25 Occ=1.000000D+00 E=-6.809733D-01 - MO Center= 4.7D-08, -7.2D-08, -8.2D-08, r^2= 1.4D+00 + + Vector 25 Occ=1.000000D+00 E=-6.809732D-01 + MO Center= 2.7D-11, -4.4D-11, 7.3D-12, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 0.587250 1 Cs px 80 0.325795 1 Cs px - 85 -0.302993 1 Cs pz 74 -0.256816 1 Cs px - 77 -0.257249 1 Cs px 82 -0.168095 1 Cs pz - 86 0.161255 1 Cs px 68 0.137576 1 Cs px - 76 0.132505 1 Cs pz 79 0.132728 1 Cs pz - - Vector 26 Occ=1.000000D+00 E=-6.809733D-01 - MO Center= 7.8D-08, -3.9D-08, -3.8D-08, r^2= 1.4D+00 + 85 0.468674 1 Cs pz 83 0.461449 1 Cs px + 82 0.260011 1 Cs pz 80 0.256003 1 Cs px + 76 -0.204961 1 Cs pz 79 -0.205306 1 Cs pz + 74 -0.201801 1 Cs px 77 -0.202142 1 Cs px + 88 0.128695 1 Cs pz 86 0.126711 1 Cs px + + Vector 26 Occ=1.000000D+00 E=-6.809732D-01 + MO Center= 3.0D-11, -8.6D-11, 2.5D-12, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.589562 1 Cs py 81 0.327078 1 Cs py - 75 -0.257828 1 Cs py 78 -0.258263 1 Cs py - 85 0.256555 1 Cs pz 87 0.161890 1 Cs py - 83 0.154042 1 Cs px 82 0.142332 1 Cs pz - 69 0.138118 1 Cs py 76 -0.112196 1 Cs pz - - Vector 27 Occ=1.000000D+00 E=-6.809733D-01 - MO Center= 4.5D-08, -4.3D-08, -4.9D-08, r^2= 1.4D+00 + 84 0.647290 1 Cs py 81 0.359104 1 Cs py + 75 -0.283073 1 Cs py 78 -0.283550 1 Cs py + 87 0.177741 1 Cs py 69 0.151642 1 Cs py + 83 -0.130092 1 Cs px 80 -0.072172 1 Cs px + 66 0.065413 1 Cs py 74 0.056892 1 Cs px + + Vector 27 Occ=1.000000D+00 E=-6.809732D-01 + MO Center= 3.0D-11, -4.5D-11, -8.9D-12, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 85 0.528685 1 Cs pz 84 -0.298468 1 Cs py - 82 0.293304 1 Cs pz 83 0.261805 1 Cs px - 76 -0.231205 1 Cs pz 79 -0.231595 1 Cs pz - 81 -0.165584 1 Cs py 80 0.145245 1 Cs px - 88 0.145173 1 Cs pz 75 0.130526 1 Cs py - + 85 -0.465030 1 Cs pz 83 0.455273 1 Cs px + 82 -0.257990 1 Cs pz 80 0.252577 1 Cs px + 76 0.203367 1 Cs pz 79 0.203710 1 Cs pz + 74 -0.199100 1 Cs px 77 -0.199436 1 Cs px + 88 -0.127694 1 Cs pz 86 0.125015 1 Cs px + Vector 28 Occ=1.000000D+00 E=-1.284958D-01 - MO Center= -4.8D-06, 5.3D-06, 4.0D-06, r^2= 1.2D+01 + MO Center= -2.5D-09, 5.4D-09, -4.0D-10, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.685558 1 Cs s 29 0.586520 1 Cs s + 28 0.685562 1 Cs s 29 0.586519 1 Cs s 26 -0.354252 1 Cs s 25 -0.201290 1 Cs s - 24 0.174345 1 Cs s 27 -0.174262 1 Cs s + 24 0.174345 1 Cs s 27 -0.174263 1 Cs s 23 0.152676 1 Cs s 21 -0.092031 1 Cs s - 22 -0.054195 1 Cs s 30 -0.032721 1 Cs s - - Vector 29 Occ=0.000000D+00 E= 4.163560D-03 - MO Center= 1.1D-04, -1.2D-04, 5.2D-05, r^2= 1.7D+02 + 22 -0.054195 1 Cs s 30 -0.032722 1 Cs s + + Vector 29 Occ=0.000000D+00 E= 4.163577D-03 + MO Center= -1.7D-08, -1.4D-08, 4.5D-08, r^2= 1.7D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.942165 1 Cs s 30 -1.538449 1 Cs s - 29 0.444339 1 Cs s 28 -0.287493 1 Cs s + 31 1.942164 1 Cs s 30 -1.538447 1 Cs s + 29 0.444338 1 Cs s 28 -0.287493 1 Cs s 27 0.102367 1 Cs s 25 0.034740 1 Cs s 24 -0.025468 1 Cs s - - Vector 30 Occ=0.000000D+00 E= 6.657821D-03 - MO Center= -1.5D-05, 4.7D-06, 2.2D-05, r^2= 4.7D+01 + + Vector 30 Occ=0.000000D+00 E= 6.657942D-03 + MO Center= 2.9D-08, -7.8D-09, -4.0D-08, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.736393 1 Cs pz 95 -0.519577 1 Cs px - 96 0.171058 1 Cs py 91 0.168770 1 Cs pz - 89 -0.119079 1 Cs px 88 -0.073085 1 Cs pz - 85 -0.054619 1 Cs pz 86 0.051567 1 Cs px - 90 0.039204 1 Cs py 83 0.038537 1 Cs px - - Vector 31 Occ=0.000000D+00 E= 6.657822D-03 - MO Center= -6.4D-05, 6.5D-05, -6.1D-05, r^2= 4.7D+01 + 97 0.738470 1 Cs pz 95 -0.527769 1 Cs px + 91 0.169246 1 Cs pz 96 0.132754 1 Cs py + 89 -0.120957 1 Cs px 88 -0.073291 1 Cs pz + 85 -0.054772 1 Cs pz 86 0.052380 1 Cs px + 83 0.039145 1 Cs px 82 -0.036539 1 Cs pz + + Vector 31 Occ=0.000000D+00 E= 6.657942D-03 + MO Center= 2.1D-09, 2.5D-09, 7.6D-10, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 -0.547634 1 Cs py 95 0.535367 1 Cs px - 97 0.504950 1 Cs pz 90 -0.125510 1 Cs py - 89 0.122698 1 Cs px 91 0.115727 1 Cs pz - 87 0.054352 1 Cs py 86 -0.053134 1 Cs px - 88 -0.050115 1 Cs pz 84 0.040618 1 Cs py - - Vector 32 Occ=0.000000D+00 E= 6.657823D-03 - MO Center= 6.2D-06, 6.6D-06, 1.7D-06, r^2= 4.7D+01 + 96 0.787478 1 Cs py 95 0.438121 1 Cs px + 90 0.180478 1 Cs py 97 0.171552 1 Cs pz + 89 0.100411 1 Cs px 87 -0.078155 1 Cs py + 84 -0.058407 1 Cs py 86 -0.043482 1 Cs px + 91 0.039317 1 Cs pz 81 -0.038964 1 Cs py + + Vector 32 Occ=0.000000D+00 E= 6.657942D-03 + MO Center= -6.1D-09, 4.0D-09, -5.3D-09, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 0.715774 1 Cs py 95 0.533777 1 Cs px - 97 0.210349 1 Cs pz 90 0.164045 1 Cs py - 89 0.122334 1 Cs px 87 -0.071039 1 Cs py - 84 -0.053090 1 Cs py 86 -0.052976 1 Cs px - 91 0.048209 1 Cs pz 83 -0.039591 1 Cs px - - Vector 33 Occ=0.000000D+00 E= 2.385740D-02 - MO Center= -3.5D-05, 3.5D-05, -1.9D-05, r^2= 1.1D+02 + 95 0.609107 1 Cs px 97 0.516462 1 Cs pz + 96 -0.451394 1 Cs py 89 0.139598 1 Cs px + 91 0.118365 1 Cs pz 90 -0.103453 1 Cs py + 86 -0.060452 1 Cs px 88 -0.051258 1 Cs pz + 83 -0.045178 1 Cs px 87 0.044800 1 Cs py + + Vector 33 Occ=0.000000D+00 E= 2.385749D-02 + MO Center= -4.5D-09, 1.1D-08, -1.0D-08, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 4.394835 1 Cs s 29 -3.130146 1 Cs s - 31 -1.859770 1 Cs s 28 0.757083 1 Cs s - 27 -0.288629 1 Cs s 26 0.251804 1 Cs s - 23 -0.064671 1 Cs s 24 -0.027645 1 Cs s + 30 4.394835 1 Cs s 29 -3.130144 1 Cs s + 31 -1.859771 1 Cs s 28 0.757082 1 Cs s + 27 -0.288629 1 Cs s 26 0.251803 1 Cs s + 23 -0.064670 1 Cs s 24 -0.027645 1 Cs s 22 0.025850 1 Cs s - - Vector 34 Occ=0.000000D+00 E= 3.425782D-02 - MO Center= 2.2D-06, -2.0D-06, 7.5D-07, r^2= 5.5D+01 + + Vector 34 Occ=0.000000D+00 E= 3.425784D-02 + MO Center= 3.6D-09, -3.7D-09, 1.0D-08, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 1.296693 1 Cs px 93 -1.128452 1 Cs py - 95 -0.991063 1 Cs px 94 0.903166 1 Cs pz - 96 0.862477 1 Cs py 97 -0.690290 1 Cs pz - 89 -0.245044 1 Cs px 90 0.213250 1 Cs py - 91 -0.170676 1 Cs pz 83 -0.119527 1 Cs px - - Vector 35 Occ=0.000000D+00 E= 3.425783D-02 - MO Center= 2.1D-06, -9.2D-07, -3.2D-06, r^2= 5.5D+01 + 94 1.816754 1 Cs pz 97 -1.388544 1 Cs pz + 93 -0.497737 1 Cs py 92 0.471370 1 Cs px + 96 0.380421 1 Cs py 95 -0.360268 1 Cs px + 91 -0.343323 1 Cs pz 85 -0.167465 1 Cs pz + 88 0.095136 1 Cs pz 90 0.094060 1 Cs py + + Vector 35 Occ=0.000000D+00 E= 3.425784D-02 + MO Center= -1.6D-09, -1.9D-09, -1.2D-10, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 1.661983 1 Cs pz 97 -1.270254 1 Cs pz - 92 -0.984193 1 Cs px 95 0.752219 1 Cs px - 91 -0.314075 1 Cs pz 93 0.199255 1 Cs py - 89 0.185989 1 Cs px 85 -0.153199 1 Cs pz - 96 -0.152291 1 Cs py 83 0.090721 1 Cs px - - Vector 36 Occ=0.000000D+00 E= 3.425785D-02 - MO Center= 3.0D-07, -1.1D-06, -4.3D-07, r^2= 5.5D+01 + 92 1.557917 1 Cs px 95 -1.190715 1 Cs px + 93 1.155748 1 Cs py 96 -0.883337 1 Cs py + 89 -0.294409 1 Cs px 90 -0.218408 1 Cs py + 83 -0.143606 1 Cs px 84 -0.106535 1 Cs py + 94 -0.087572 1 Cs pz 86 0.081581 1 Cs px + + Vector 36 Occ=0.000000D+00 E= 3.425784D-02 + MO Center= 9.5D-10, -1.5D-09, -1.0D-09, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 1.567616 1 Cs py 96 -1.198129 1 Cs py - 92 1.058526 1 Cs px 95 -0.809032 1 Cs px - 94 0.438896 1 Cs pz 97 -0.335449 1 Cs pz - 90 -0.296242 1 Cs py 89 -0.200036 1 Cs px - 84 -0.144500 1 Cs py 83 -0.097573 1 Cs px - - Vector 37 Occ=0.000000D+00 E= 6.118260D-02 - MO Center= -1.4D-06, 6.3D-07, 4.9D-07, r^2= 1.8D+01 + 93 1.478862 1 Cs py 96 -1.130293 1 Cs py + 92 -1.058883 1 Cs px 95 0.809303 1 Cs px + 94 0.679899 1 Cs pz 97 -0.519647 1 Cs pz + 90 -0.279469 1 Cs py 89 0.200103 1 Cs px + 84 -0.136319 1 Cs py 91 -0.128485 1 Cs pz + + Vector 37 Occ=0.000000D+00 E= 6.118262D-02 + MO Center= -1.2D-10, 4.3D-10, -6.9D-11, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 171 0.726552 1 Cs d 1 169 0.596175 1 Cs d -1 - 172 0.237834 1 Cs d 2 170 -0.216066 1 Cs d 0 - 168 0.166678 1 Cs d -2 161 0.112346 1 Cs d 1 - 159 0.092186 1 Cs d -1 166 -0.054558 1 Cs d 1 - 164 -0.044769 1 Cs d -1 162 0.036776 1 Cs d 2 - - Vector 38 Occ=0.000000D+00 E= 6.118260D-02 - MO Center= -6.2D-07, 1.3D-06, -7.3D-08, r^2= 1.8D+01 + 172 0.518686 1 Cs d 2 168 0.502583 1 Cs d -2 + 170 0.444596 1 Cs d 0 171 -0.429681 1 Cs d 1 + 169 0.332290 1 Cs d -1 162 0.080204 1 Cs d 2 + 158 0.077714 1 Cs d -2 160 0.068747 1 Cs d 0 + 161 -0.066441 1 Cs d 1 159 0.051381 1 Cs d -1 + + Vector 38 Occ=0.000000D+00 E= 6.118262D-02 + MO Center= 5.6D-10, 4.1D-10, 9.0D-10, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 168 0.683206 1 Cs d -2 172 0.553373 1 Cs d 2 - 170 0.367874 1 Cs d 0 171 -0.310045 1 Cs d 1 - 158 0.105643 1 Cs d -2 169 0.099405 1 Cs d -1 - 162 0.085567 1 Cs d 2 160 0.056884 1 Cs d 0 - 163 -0.051303 1 Cs d -2 161 -0.047942 1 Cs d 1 - - Vector 39 Occ=0.000000D+00 E= 6.118260D-02 - MO Center= -7.8D-07, 5.6D-07, 6.9D-07, r^2= 1.8D+01 + 170 0.675114 1 Cs d 0 168 -0.517526 1 Cs d -2 + 169 0.427470 1 Cs d -1 172 -0.327372 1 Cs d 2 + 160 0.104392 1 Cs d 0 158 -0.080024 1 Cs d -2 + 159 0.066099 1 Cs d -1 162 -0.050621 1 Cs d 2 + 165 -0.050696 1 Cs d 0 163 0.038862 1 Cs d -2 + + Vector 39 Occ=0.000000D+00 E= 6.118262D-02 + MO Center= -4.2D-10, 3.1D-10, -1.4D-10, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 172 0.672765 1 Cs d 2 170 -0.533215 1 Cs d 0 - 169 -0.498942 1 Cs d -1 168 -0.155165 1 Cs d -2 - 162 0.104029 1 Cs d 2 160 -0.082450 1 Cs d 0 - 159 -0.077151 1 Cs d -1 171 0.066207 1 Cs d 1 - 167 -0.050519 1 Cs d 2 165 0.040040 1 Cs d 0 - - Vector 40 Occ=0.000000D+00 E= 6.118260D-02 - MO Center= 1.8D-07, 3.0D-07, 7.4D-07, r^2= 1.8D+01 + 168 0.641596 1 Cs d -2 171 0.479590 1 Cs d 1 + 172 -0.470864 1 Cs d 2 169 0.388537 1 Cs d -1 + 158 0.099209 1 Cs d -2 161 0.074158 1 Cs d 1 + 162 -0.072809 1 Cs d 2 159 0.060079 1 Cs d -1 + 163 -0.048179 1 Cs d -2 166 -0.036014 1 Cs d 1 + + Vector 40 Occ=0.000000D+00 E= 6.118262D-02 + MO Center= 1.5D-11, -3.1D-10, 5.6D-10, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 170 0.731246 1 Cs d 0 168 -0.487630 1 Cs d -2 - 171 0.336664 1 Cs d 1 172 0.329779 1 Cs d 2 - 169 -0.140489 1 Cs d -1 160 0.113072 1 Cs d 0 - 158 -0.075401 1 Cs d -2 165 -0.054910 1 Cs d 0 - 161 0.052056 1 Cs d 1 162 0.050992 1 Cs d 2 - - Vector 41 Occ=0.000000D+00 E= 6.118260D-02 - MO Center= -2.8D-07, 7.1D-08, -1.2D-07, r^2= 1.8D+01 + 169 0.606275 1 Cs d -1 170 -0.563729 1 Cs d 0 + 171 -0.518556 1 Cs d 1 172 -0.205827 1 Cs d 2 + 168 -0.133076 1 Cs d -2 159 0.093748 1 Cs d -1 + 160 -0.087169 1 Cs d 0 161 -0.080184 1 Cs d 1 + 164 -0.045527 1 Cs d -1 165 0.042332 1 Cs d 0 + + Vector 41 Occ=0.000000D+00 E= 6.118262D-02 + MO Center= -7.3D-10, 3.9D-10, 1.2D-11, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 169 0.616723 1 Cs d -1 171 -0.522116 1 Cs d 1 - 168 -0.507861 1 Cs d -2 172 0.300301 1 Cs d 2 - 170 -0.115229 1 Cs d 0 159 0.095363 1 Cs d -1 - 161 -0.080734 1 Cs d 1 158 -0.078530 1 Cs d -2 - 162 0.046435 1 Cs d 2 164 -0.046311 1 Cs d -1 - - Vector 42 Occ=0.000000D+00 E= 9.817902D-02 - MO Center= 4.2D-07, -8.2D-07, 1.1D-07, r^2= 4.5D+01 + 172 0.611595 1 Cs d 2 171 0.574441 1 Cs d 1 + 169 0.450173 1 Cs d -1 168 -0.254078 1 Cs d -2 + 170 -0.207585 1 Cs d 0 162 0.094570 1 Cs d 2 + 161 0.088825 1 Cs d 1 159 0.069610 1 Cs d -1 + 167 -0.045926 1 Cs d 2 166 -0.043136 1 Cs d 1 + + Vector 42 Occ=0.000000D+00 E= 9.817911D-02 + MO Center= 1.8D-10, -3.3D-10, 2.5D-11, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 6.013981 1 Cs s 28 -5.148643 1 Cs s - 30 -3.501884 1 Cs s 27 1.765195 1 Cs s + 29 6.013983 1 Cs s 28 -5.148644 1 Cs s + 30 -3.501885 1 Cs s 27 1.765196 1 Cs s 31 1.027643 1 Cs s 25 0.382479 1 Cs s - 24 -0.252007 1 Cs s 26 -0.224571 1 Cs s - 21 0.091723 1 Cs s 23 -0.064719 1 Cs s - + 24 -0.252007 1 Cs s 26 -0.224572 1 Cs s + 21 0.091723 1 Cs s 23 -0.064718 1 Cs s + Vector 43 Occ=0.000000D+00 E= 1.391833D-01 - MO Center= 1.3D-06, -2.7D-06, -5.9D-07, r^2= 2.7D+01 + MO Center= 7.6D-10, -1.6D-09, 8.1D-10, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 2.213536 1 Cs px 92 -1.958290 1 Cs px - 91 -1.695958 1 Cs pz 94 1.500394 1 Cs pz - 86 -0.742586 1 Cs px 95 0.695527 1 Cs px - 90 -0.621581 1 Cs py 88 0.568952 1 Cs pz - 93 0.549906 1 Cs py 97 -0.532896 1 Cs pz - + 90 2.289139 1 Cs py 93 -2.025174 1 Cs py + 91 1.342673 1 Cs pz 94 -1.187848 1 Cs pz + 89 -1.058041 1 Cs px 92 0.936037 1 Cs px + 87 -0.767949 1 Cs py 96 0.719283 1 Cs py + 88 -0.450434 1 Cs pz 97 0.421889 1 Cs pz + Vector 44 Occ=0.000000D+00 E= 1.391833D-01 - MO Center= -9.7D-06, 1.5D-05, -2.8D-05, r^2= 2.7D+01 + MO Center= 1.5D-09, -2.3D-09, -1.1D-10, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 2.160373 1 Cs pz 94 -1.911257 1 Cs pz - 90 -1.371997 1 Cs py 89 1.269956 1 Cs px - 93 1.213790 1 Cs py 92 -1.123516 1 Cs px - 88 -0.724751 1 Cs pz 97 0.678823 1 Cs pz - 87 0.460271 1 Cs py 96 -0.431103 1 Cs py - + 91 -1.816410 1 Cs pz 90 1.709357 1 Cs py + 94 1.606957 1 Cs pz 93 -1.512248 1 Cs py + 89 1.393245 1 Cs px 92 -1.232587 1 Cs px + 88 0.609360 1 Cs pz 87 -0.573447 1 Cs py + 97 -0.570744 1 Cs pz 96 0.537106 1 Cs py + Vector 45 Occ=0.000000D+00 E= 1.391833D-01 - MO Center= 3.1D-06, -2.1D-06, -1.4D-06, r^2= 2.7D+01 + MO Center= 7.9D-10, -2.6D-09, -1.2D-10, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 90 2.427682 1 Cs py 93 -2.147742 1 Cs py - 89 1.284464 1 Cs px 92 -1.136350 1 Cs px - 87 -0.814427 1 Cs py 91 0.786697 1 Cs pz - 96 0.762815 1 Cs py 94 -0.695982 1 Cs pz - 86 -0.430905 1 Cs px 95 0.403598 1 Cs px - - Vector 46 Occ=0.000000D+00 E= 1.639597D-01 - MO Center= -2.1D-06, 4.0D-06, 2.5D-07, r^2= 1.1D+01 + 89 2.258716 1 Cs px 92 -1.998260 1 Cs px + 91 1.749360 1 Cs pz 94 -1.547639 1 Cs pz + 86 -0.757743 1 Cs px 95 0.709723 1 Cs px + 88 -0.586867 1 Cs pz 97 0.549676 1 Cs pz + 80 -0.161675 1 Cs px 82 -0.125216 1 Cs pz + + Vector 46 Occ=0.000000D+00 E= 1.639599D-01 + MO Center= 1.7D-10, 1.4D-09, 2.7D-10, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 167 0.801216 1 Cs d 2 163 0.754113 1 Cs d -2 - 172 -0.644501 1 Cs d 2 168 -0.606611 1 Cs d -2 - 165 0.350425 1 Cs d 0 170 -0.281883 1 Cs d 0 - 166 -0.208530 1 Cs d 1 171 0.167742 1 Cs d 1 - 157 0.107960 1 Cs d 2 162 0.106777 1 Cs d 2 - - Vector 47 Occ=0.000000D+00 E= 1.639597D-01 - MO Center= 2.8D-08, 3.0D-06, 4.5D-07, r^2= 1.1D+01 + 164 0.832705 1 Cs d -1 165 0.803849 1 Cs d 0 + 169 -0.669831 1 Cs d -1 170 -0.646618 1 Cs d 0 + 166 -0.183754 1 Cs d 1 171 0.147812 1 Cs d 1 + 154 0.112203 1 Cs d -1 159 0.110974 1 Cs d -1 + 155 0.108315 1 Cs d 0 160 0.107128 1 Cs d 0 + + Vector 47 Occ=0.000000D+00 E= 1.639599D-01 + MO Center= -1.3D-09, 2.0D-09, -4.8D-10, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 163 0.718540 1 Cs d -2 164 0.718379 1 Cs d -1 - 168 -0.577996 1 Cs d -2 169 -0.577866 1 Cs d -1 - 167 -0.543056 1 Cs d 2 172 0.436836 1 Cs d 2 - 165 -0.221925 1 Cs d 0 170 0.178517 1 Cs d 0 - 153 0.096820 1 Cs d -2 154 0.096798 1 Cs d -1 - - Vector 48 Occ=0.000000D+00 E= 1.639597D-01 - MO Center= -6.7D-07, -3.9D-08, 2.7D-08, r^2= 1.1D+01 + 167 1.017039 1 Cs d 2 172 -0.818109 1 Cs d 2 + 166 -0.419353 1 Cs d 1 163 -0.389561 1 Cs d -2 + 171 0.337329 1 Cs d 1 168 0.313364 1 Cs d -2 + 157 0.137041 1 Cs d 2 162 0.135540 1 Cs d 2 + 164 -0.123790 1 Cs d -1 169 0.099577 1 Cs d -1 + + Vector 48 Occ=0.000000D+00 E= 1.639599D-01 + MO Center= -6.0D-10, 1.3D-09, -1.4D-09, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 164 0.707194 1 Cs d -1 166 -0.702145 1 Cs d 1 - 169 -0.568869 1 Cs d -1 171 0.564808 1 Cs d 1 - 163 -0.505790 1 Cs d -2 168 0.406859 1 Cs d -2 - 167 0.360587 1 Cs d 2 172 -0.290057 1 Cs d 2 - 154 0.095291 1 Cs d -1 156 -0.094610 1 Cs d 1 - - Vector 49 Occ=0.000000D+00 E= 1.639597D-01 - MO Center= -1.3D-06, 3.0D-07, 2.6D-06, r^2= 1.1D+01 + 163 0.794905 1 Cs d -2 168 -0.639424 1 Cs d -2 + 167 0.479390 1 Cs d 2 165 -0.448166 1 Cs d 0 + 164 0.439516 1 Cs d -1 172 -0.385623 1 Cs d 2 + 170 0.360506 1 Cs d 0 166 0.352967 1 Cs d 1 + 169 -0.353548 1 Cs d -1 171 -0.283928 1 Cs d 1 + + Vector 49 Occ=0.000000D+00 E= 1.639599D-01 + MO Center= 2.4D-10, 6.5D-10, 3.0D-10, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 165 1.091412 1 Cs d 0 170 -0.877935 1 Cs d 0 - 167 -0.301403 1 Cs d 2 164 0.251074 1 Cs d -1 - 172 0.242450 1 Cs d 2 169 -0.201965 1 Cs d -1 - 155 0.147062 1 Cs d 0 160 0.145452 1 Cs d 0 - 166 0.135272 1 Cs d 1 163 -0.130157 1 Cs d -2 - - Vector 50 Occ=0.000000D+00 E= 1.639597D-01 - MO Center= 9.6D-06, -1.6D-05, 2.6D-05, r^2= 1.1D+01 + 166 0.852965 1 Cs d 1 171 -0.686128 1 Cs d 1 + 165 0.602420 1 Cs d 0 170 -0.484589 1 Cs d 0 + 164 -0.424622 1 Cs d -1 169 0.341567 1 Cs d -1 + 167 0.330943 1 Cs d 2 172 -0.266211 1 Cs d 2 + 156 0.114933 1 Cs d 1 161 0.113674 1 Cs d 1 + + Vector 50 Occ=0.000000D+00 E= 1.639599D-01 + MO Center= -1.9D-09, 2.1D-09, 7.2D-10, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 166 0.906496 1 Cs d 1 171 -0.729186 1 Cs d 1 - 164 0.545608 1 Cs d -1 167 0.471782 1 Cs d 2 - 169 -0.438889 1 Cs d -1 172 -0.379501 1 Cs d 2 - 163 -0.150171 1 Cs d -2 165 -0.125490 1 Cs d 0 - 156 0.122146 1 Cs d 1 161 0.120809 1 Cs d 1 - - Vector 51 Occ=0.000000D+00 E= 2.966016D-01 - MO Center= 5.3D-08, -1.1D-08, -3.3D-08, r^2= 7.9D+00 + 163 0.771973 1 Cs d -2 168 -0.620977 1 Cs d -2 + 166 -0.564397 1 Cs d 1 164 -0.545988 1 Cs d -1 + 171 0.454002 1 Cs d 1 169 0.439194 1 Cs d -1 + 165 0.409108 1 Cs d 0 170 -0.329088 1 Cs d 0 + 153 0.104020 1 Cs d -2 158 0.102880 1 Cs d -2 + + Vector 51 Occ=0.000000D+00 E= 2.966017D-01 + MO Center= 1.3D-11, 3.9D-10, -8.0D-11, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 197 0.893970 1 Cs f 0 195 0.328983 1 Cs f -2 - 200 0.307395 1 Cs f 3 199 -0.302017 1 Cs f 2 - 198 -0.275399 1 Cs f 1 196 -0.177006 1 Cs f -1 - 190 -0.158315 1 Cs f 0 194 0.083274 1 Cs f -3 - 183 0.079147 1 Cs f 0 188 -0.058260 1 Cs f -2 - - Vector 52 Occ=0.000000D+00 E= 2.966016D-01 - MO Center= -1.5D-07, 1.7D-07, 1.2D-07, r^2= 7.9D+00 + 196 0.854856 1 Cs f -1 198 -0.517378 1 Cs f 1 + 194 0.339225 1 Cs f -3 197 -0.228618 1 Cs f 0 + 200 0.179225 1 Cs f 3 189 -0.151388 1 Cs f -1 + 199 0.096396 1 Cs f 2 191 0.091623 1 Cs f 1 + 182 0.075684 1 Cs f -1 187 -0.060074 1 Cs f -3 + + Vector 52 Occ=0.000000D+00 E= 2.966017D-01 + MO Center= -2.0D-10, 5.8D-10, -1.5D-10, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 198 0.737470 1 Cs f 1 199 -0.586267 1 Cs f 2 - 195 -0.428351 1 Cs f -2 200 0.280415 1 Cs f 3 - 194 0.199395 1 Cs f -3 191 -0.130600 1 Cs f 1 - 192 0.103823 1 Cs f 2 196 0.097417 1 Cs f -1 - 197 0.091051 1 Cs f 0 188 0.075857 1 Cs f -2 - - Vector 53 Occ=0.000000D+00 E= 2.966016D-01 - MO Center= -6.7D-08, 3.0D-07, 1.9D-07, r^2= 7.9D+00 + 199 0.791150 1 Cs f 2 195 0.510398 1 Cs f -2 + 197 0.412054 1 Cs f 0 198 -0.252090 1 Cs f 1 + 200 -0.221823 1 Cs f 3 194 -0.195533 1 Cs f -3 + 192 -0.140106 1 Cs f 2 188 -0.090387 1 Cs f -2 + 190 -0.072971 1 Cs f 0 185 0.070044 1 Cs f 2 + + Vector 53 Occ=0.000000D+00 E= 2.966017D-01 + MO Center= -4.8D-11, 1.6D-10, -1.4D-10, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 196 0.915981 1 Cs f -1 199 -0.345107 1 Cs f 2 - 195 0.341622 1 Cs f -2 194 -0.259005 1 Cs f -3 - 198 -0.163872 1 Cs f 1 189 -0.162213 1 Cs f -1 - 200 0.141389 1 Cs f 3 197 -0.135917 1 Cs f 0 - 182 0.081096 1 Cs f -1 192 0.061116 1 Cs f 2 - - Vector 54 Occ=0.000000D+00 E= 2.966016D-01 - MO Center= -1.2D-07, 5.7D-08, 9.2D-08, r^2= 7.9D+00 + 197 0.866173 1 Cs f 0 200 0.527640 1 Cs f 3 + 195 -0.349609 1 Cs f -2 198 -0.171635 1 Cs f 1 + 190 -0.153392 1 Cs f 0 199 -0.145329 1 Cs f 2 + 193 -0.093441 1 Cs f 3 183 0.076686 1 Cs f 0 + 188 0.061913 1 Cs f -2 194 -0.053989 1 Cs f -3 + + Vector 54 Occ=0.000000D+00 E= 2.966017D-01 + MO Center= -3.9D-10, 4.6D-10, -9.9D-11, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 195 0.850563 1 Cs f -2 198 0.472100 1 Cs f 1 - 194 0.325180 1 Cs f -3 197 -0.264791 1 Cs f 0 - 200 0.208398 1 Cs f 3 196 -0.169557 1 Cs f -1 - 188 -0.150628 1 Cs f -2 199 0.113379 1 Cs f 2 - 191 -0.083605 1 Cs f 1 181 0.075304 1 Cs f -2 - - Vector 55 Occ=0.000000D+00 E= 2.966016D-01 - MO Center= -3.1D-07, 1.3D-07, -2.2D-08, r^2= 7.9D+00 + 194 0.902630 1 Cs f -3 196 -0.441805 1 Cs f -1 + 195 0.330744 1 Cs f -2 198 -0.223081 1 Cs f 1 + 187 -0.159848 1 Cs f -3 197 0.141462 1 Cs f 0 + 199 -0.133854 1 Cs f 2 180 0.079914 1 Cs f -3 + 189 0.078240 1 Cs f -1 188 -0.058572 1 Cs f -2 + + Vector 55 Occ=0.000000D+00 E= 2.966017D-01 + MO Center= -1.1D-10, 4.4D-10, 2.4D-10, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 200 0.701330 1 Cs f 3 198 -0.522732 1 Cs f 1 - 197 -0.488108 1 Cs f 0 194 0.289337 1 Cs f -3 - 199 -0.219949 1 Cs f 2 196 -0.216305 1 Cs f -1 - 195 -0.158066 1 Cs f -2 193 -0.124200 1 Cs f 3 - 191 0.092571 1 Cs f 1 190 0.086440 1 Cs f 0 - - Vector 56 Occ=0.000000D+00 E= 2.966016D-01 - MO Center= -1.6D-07, 6.0D-07, 2.8D-07, r^2= 7.9D+00 + 200 0.780451 1 Cs f 3 195 0.646610 1 Cs f -2 + 194 -0.288361 1 Cs f -3 197 -0.253301 1 Cs f 0 + 199 -0.143872 1 Cs f 2 193 -0.138211 1 Cs f 3 + 188 -0.114509 1 Cs f -2 196 -0.108206 1 Cs f -1 + 186 0.069097 1 Cs f 3 181 0.057247 1 Cs f -2 + + Vector 56 Occ=0.000000D+00 E= 2.966017D-01 + MO Center= -3.1D-10, 3.0D-10, 2.6D-11, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 199 0.656993 1 Cs f 2 194 0.580049 1 Cs f -3 - 196 0.494762 1 Cs f -1 200 0.278593 1 Cs f 3 - 197 0.261092 1 Cs f 0 195 -0.217459 1 Cs f -2 - 192 -0.116348 1 Cs f 2 187 -0.102722 1 Cs f -3 - 189 -0.087618 1 Cs f -1 185 0.058167 1 Cs f 2 - + 199 0.653698 1 Cs f 2 195 -0.533788 1 Cs f -2 + 200 0.439190 1 Cs f 3 196 -0.378757 1 Cs f -1 + 197 -0.361899 1 Cs f 0 194 0.131682 1 Cs f -3 + 192 -0.115764 1 Cs f 2 198 -0.101595 1 Cs f 1 + 188 0.094529 1 Cs f -2 193 -0.077777 1 Cs f 3 + Vector 57 Occ=0.000000D+00 E= 2.966017D-01 - MO Center= -2.9D-07, 3.0D-07, 9.6D-09, r^2= 7.9D+00 + MO Center= -2.2D-10, 3.2D-10, 7.1D-12, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 194 0.753350 1 Cs f -3 200 -0.633407 1 Cs f 3 - 199 -0.400415 1 Cs f 2 198 -0.251537 1 Cs f 1 - 187 -0.133412 1 Cs f -3 193 0.112171 1 Cs f 3 - 196 0.084018 1 Cs f -1 192 0.070910 1 Cs f 2 - 197 -0.068915 1 Cs f 0 180 0.066698 1 Cs f -3 - - Vector 58 Occ=0.000000D+00 E= 3.764670D-01 - MO Center= 7.9D-07, -8.9D-07, -4.7D-07, r^2= 1.5D+01 + 198 0.886654 1 Cs f 1 194 0.368475 1 Cs f -3 + 196 0.351024 1 Cs f -1 199 0.291478 1 Cs f 2 + 200 0.212822 1 Cs f 3 191 -0.157019 1 Cs f 1 + 197 0.140615 1 Cs f 0 195 0.109797 1 Cs f -2 + 184 0.078500 1 Cs f 1 187 -0.065254 1 Cs f -3 + + Vector 58 Occ=0.000000D+00 E= 3.764671D-01 + MO Center= 2.9D-10, -7.1D-10, 1.0D-10, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 6.755036 1 Cs s 28 -6.233715 1 Cs s - 29 3.825469 1 Cs s 26 -3.724726 1 Cs s - 30 -1.769419 1 Cs s 25 0.621741 1 Cs s + 29 3.825468 1 Cs s 26 -3.724726 1 Cs s + 30 -1.769418 1 Cs s 25 0.621741 1 Cs s 23 0.561534 1 Cs s 31 0.497083 1 Cs s 22 -0.245762 1 Cs s 24 -0.145366 1 Cs s - - Vector 59 Occ=0.000000D+00 E= 4.533472D-01 - MO Center= 1.3D-07, -1.2D-07, -2.0D-07, r^2= 6.8D+00 + + Vector 59 Occ=0.000000D+00 E= 4.533475D-01 + MO Center= 2.2D-11, -5.8D-11, -2.4D-11, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 166 0.938783 1 Cs d 1 164 0.879461 1 Cs d -1 - 165 0.819734 1 Cs d 0 161 -0.809838 1 Cs d 1 - 159 -0.758664 1 Cs d -1 160 -0.707141 1 Cs d 0 - 171 -0.403617 1 Cs d 1 169 -0.378112 1 Cs d -1 - 170 -0.352433 1 Cs d 0 146 0.108265 1 Cs d 1 - - Vector 60 Occ=0.000000D+00 E= 4.533472D-01 - MO Center= 1.2D-07, 9.2D-09, -2.0D-08, r^2= 6.8D+00 + 164 1.167079 1 Cs d -1 159 -1.006777 1 Cs d -1 + 163 0.684027 1 Cs d -2 165 0.648151 1 Cs d 0 + 158 -0.590073 1 Cs d -2 160 -0.559126 1 Cs d 0 + 169 -0.501769 1 Cs d -1 168 -0.294088 1 Cs d -2 + 170 -0.278664 1 Cs d 0 167 -0.262635 1 Cs d 2 + + Vector 60 Occ=0.000000D+00 E= 4.533475D-01 + MO Center= -2.1D-11, -2.8D-11, -3.4D-12, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 167 1.170497 1 Cs d 2 162 -1.009725 1 Cs d 2 - 165 -0.791021 1 Cs d 0 160 0.682372 1 Cs d 0 - 166 0.501056 1 Cs d 1 172 -0.503239 1 Cs d 2 - 161 -0.432234 1 Cs d 1 170 0.340089 1 Cs d 0 - 163 0.240151 1 Cs d -2 171 -0.215422 1 Cs d 1 - - Vector 61 Occ=0.000000D+00 E= 4.533473D-01 - MO Center= 1.1D-07, -4.2D-07, 8.9D-08, r^2= 6.8D+00 + 163 1.305108 1 Cs d -2 158 -1.125848 1 Cs d -2 + 165 -0.623332 1 Cs d 0 168 -0.561113 1 Cs d -2 + 160 0.537715 1 Cs d 0 164 -0.339424 1 Cs d -1 + 166 0.306488 1 Cs d 1 159 0.292803 1 Cs d -1 + 170 0.267993 1 Cs d 0 161 -0.264391 1 Cs d 1 + + Vector 61 Occ=0.000000D+00 E= 4.533475D-01 + MO Center= 6.7D-11, -9.7D-12, -1.0D-11, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 165 1.018243 1 Cs d 0 160 -0.878384 1 Cs d 0 - 167 0.867148 1 Cs d 2 162 -0.748043 1 Cs d 2 - 164 -0.626982 1 Cs d -1 159 0.540864 1 Cs d -1 - 170 -0.437779 1 Cs d 0 172 -0.372818 1 Cs d 2 - 166 -0.308011 1 Cs d 1 169 0.269562 1 Cs d -1 - - Vector 62 Occ=0.000000D+00 E= 4.533473D-01 - MO Center= 3.2D-08, 6.4D-09, 1.7D-08, r^2= 6.8D+00 + 166 1.314929 1 Cs d 1 161 -1.134320 1 Cs d 1 + 171 -0.565335 1 Cs d 1 164 0.488410 1 Cs d -1 + 159 -0.421325 1 Cs d -1 165 -0.395611 1 Cs d 0 + 160 0.341272 1 Cs d 0 167 -0.332052 1 Cs d 2 + 163 -0.321827 1 Cs d -2 162 0.286443 1 Cs d 2 + + Vector 62 Occ=0.000000D+00 E= 4.533475D-01 + MO Center= -1.6D-11, -5.0D-11, -1.9D-11, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 166 -0.952530 1 Cs d 1 164 0.880676 1 Cs d -1 - 161 0.821697 1 Cs d 1 159 -0.759712 1 Cs d -1 - 163 -0.678145 1 Cs d -2 158 0.585000 1 Cs d -2 - 167 0.439488 1 Cs d 2 171 0.409527 1 Cs d 1 - 162 -0.379123 1 Cs d 2 169 -0.378634 1 Cs d -1 - - Vector 63 Occ=0.000000D+00 E= 4.533473D-01 - MO Center= -2.4D-08, -1.9D-07, -7.6D-09, r^2= 6.8D+00 + 165 1.095725 1 Cs d 0 160 -0.945224 1 Cs d 0 + 166 0.699623 1 Cs d 1 167 0.640231 1 Cs d 2 + 161 -0.603528 1 Cs d 1 162 -0.552294 1 Cs d 2 + 170 -0.471092 1 Cs d 0 164 -0.466200 1 Cs d -1 + 159 0.402166 1 Cs d -1 171 -0.300793 1 Cs d 1 + + Vector 63 Occ=0.000000D+00 E= 4.533475D-01 + MO Center= 4.4D-11, -4.3D-11, 4.5D-11, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 163 1.322587 1 Cs d -2 158 -1.140925 1 Cs d -2 - 164 0.601962 1 Cs d -1 168 -0.568628 1 Cs d -2 - 159 -0.519281 1 Cs d -1 166 -0.450965 1 Cs d 1 - 161 0.389022 1 Cs d 1 169 -0.258805 1 Cs d -1 - 171 0.193886 1 Cs d 1 143 0.152528 1 Cs d -2 - - Vector 64 Occ=0.000000D+00 E= 4.992019D-01 - MO Center= -1.0D-06, 3.6D-07, 1.0D-06, r^2= 1.0D+01 + 167 1.308381 1 Cs d 2 162 -1.128671 1 Cs d 2 + 164 0.636202 1 Cs d -1 172 -0.562520 1 Cs d 2 + 159 -0.548818 1 Cs d -1 165 -0.414917 1 Cs d 0 + 160 0.357927 1 Cs d 0 169 -0.273526 1 Cs d -1 + 163 -0.206282 1 Cs d -2 158 0.177948 1 Cs d -2 + + Vector 64 Occ=0.000000D+00 E= 4.992020D-01 + MO Center= -9.4D-10, 7.3D-10, -1.9D-11, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 2.719153 1 Cs pz 86 -2.229415 1 Cs px - 91 -2.150510 1 Cs pz 89 1.763189 1 Cs px - 85 -1.528247 1 Cs pz 83 1.252999 1 Cs px - 94 1.083753 1 Cs pz 92 -0.888562 1 Cs px - 87 -0.336972 1 Cs py 97 -0.333306 1 Cs pz - - Vector 65 Occ=0.000000D+00 E= 4.992019D-01 - MO Center= -1.0D-06, 7.2D-07, -3.7D-07, r^2= 1.0D+01 + 86 3.103597 1 Cs px 89 -2.454557 1 Cs px + 83 -1.744316 1 Cs px 87 -1.686755 1 Cs py + 90 1.334012 1 Cs py 92 1.236978 1 Cs px + 84 0.948008 1 Cs py 93 -0.672278 1 Cs py + 95 -0.380430 1 Cs px 74 0.257987 1 Cs px + + Vector 65 Occ=0.000000D+00 E= 4.992020D-01 + MO Center= -5.2D-12, 5.5D-10, -4.5D-10, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 2.554579 1 Cs px 89 -2.020352 1 Cs px - 88 1.905726 1 Cs pz 87 -1.523145 1 Cs py - 91 -1.507191 1 Cs pz 83 -1.435751 1 Cs px - 90 1.204617 1 Cs py 85 -1.071076 1 Cs pz - 92 1.018160 1 Cs px 84 0.856054 1 Cs py - - Vector 66 Occ=0.000000D+00 E= 4.992019D-01 - MO Center= -7.6D-09, 1.4D-06, 5.9D-07, r^2= 1.0D+01 + 88 2.921748 1 Cs pz 91 -2.310737 1 Cs pz + 87 -1.749486 1 Cs py 85 -1.642112 1 Cs pz + 90 1.383624 1 Cs py 94 1.164500 1 Cs pz + 84 0.983264 1 Cs py 86 -0.938254 1 Cs px + 89 0.742041 1 Cs px 93 -0.697280 1 Cs py + + Vector 66 Occ=0.000000D+00 E= 4.992020D-01 + MO Center= 6.3D-11, 6.7D-10, 2.7D-10, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 3.169245 1 Cs py 90 -2.506476 1 Cs py - 84 -1.781212 1 Cs py 93 1.263143 1 Cs py - 88 1.205011 1 Cs pz 86 0.990691 1 Cs px - 91 -0.953013 1 Cs pz 89 -0.783513 1 Cs px - 85 -0.677253 1 Cs pz 83 -0.556799 1 Cs px - - Vector 67 Occ=0.000000D+00 E= 7.480754D-01 - MO Center= -6.5D-08, -5.0D-07, 1.8D-07, r^2= 3.5D+00 + 87 2.563550 1 Cs py 90 -2.027447 1 Cs py + 88 1.985156 1 Cs pz 91 -1.570010 1 Cs pz + 84 -1.440793 1 Cs py 86 1.401785 1 Cs px + 85 -1.115718 1 Cs pz 89 -1.108637 1 Cs px + 93 1.021735 1 Cs py 83 -0.787846 1 Cs px + + Vector 67 Occ=0.000000D+00 E= 7.480757D-01 + MO Center= -2.6D-11, -1.4D-11, 6.8D-12, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 191 0.842015 1 Cs f 1 193 -0.635344 1 Cs f 3 - 192 0.547724 1 Cs f 2 198 -0.485847 1 Cs f 1 - 200 0.366597 1 Cs f 3 199 -0.316040 1 Cs f 2 - 190 -0.157818 1 Cs f 0 188 -0.146094 1 Cs f -2 - 177 0.137114 1 Cs f 1 179 -0.103460 1 Cs f 3 - - Vector 68 Occ=0.000000D+00 E= 7.480754D-01 - MO Center= -1.1D-07, -4.0D-08, 2.8D-08, r^2= 3.5D+00 + 190 0.818332 1 Cs f 0 192 -0.498192 1 Cs f 2 + 197 -0.472182 1 Cs f 0 187 -0.462437 1 Cs f -3 + 193 -0.401635 1 Cs f 3 191 0.312854 1 Cs f 1 + 199 0.287460 1 Cs f 2 194 0.266829 1 Cs f -3 + 189 -0.265429 1 Cs f -1 200 0.231746 1 Cs f 3 + + Vector 68 Occ=0.000000D+00 E= 7.480757D-01 + MO Center= -1.4D-11, 3.0D-11, -5.5D-11, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 192 0.862447 1 Cs f 2 187 0.586989 1 Cs f -3 - 199 -0.497637 1 Cs f 2 190 -0.410880 1 Cs f 0 - 194 -0.338696 1 Cs f -3 191 -0.332652 1 Cs f 1 - 193 0.292478 1 Cs f 3 197 0.237080 1 Cs f 0 - 198 0.191942 1 Cs f 1 200 -0.168762 1 Cs f 3 - - Vector 69 Occ=0.000000D+00 E= 7.480754D-01 - MO Center= -2.0D-08, 3.1D-09, 2.8D-08, r^2= 3.5D+00 + 188 0.833032 1 Cs f -2 187 0.587160 1 Cs f -3 + 193 -0.505978 1 Cs f 3 195 -0.480664 1 Cs f -2 + 194 -0.338795 1 Cs f -3 200 0.291952 1 Cs f 3 + 189 -0.271871 1 Cs f -1 191 0.234477 1 Cs f 1 + 192 -0.175216 1 Cs f 2 196 0.156871 1 Cs f -1 + + Vector 69 Occ=0.000000D+00 E= 7.480757D-01 + MO Center= -4.1D-11, -1.5D-11, -1.2D-11, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 187 0.751133 1 Cs f -3 190 0.733898 1 Cs f 0 - 188 -0.437433 1 Cs f -2 194 -0.433408 1 Cs f -3 - 197 -0.423463 1 Cs f 0 189 -0.350176 1 Cs f -1 - 195 0.252402 1 Cs f -2 193 -0.223414 1 Cs f 3 - 196 0.202053 1 Cs f -1 200 0.128911 1 Cs f 3 - - Vector 70 Occ=0.000000D+00 E= 7.480754D-01 - MO Center= 1.7D-08, 3.5D-08, 5.4D-08, r^2= 3.5D+00 + 191 0.843142 1 Cs f 1 187 -0.543779 1 Cs f -3 + 190 -0.542412 1 Cs f 0 198 -0.486498 1 Cs f 1 + 192 0.348439 1 Cs f 2 194 0.313764 1 Cs f -3 + 197 0.312975 1 Cs f 0 199 -0.201051 1 Cs f 2 + 193 -0.160617 1 Cs f 3 189 -0.141750 1 Cs f -1 + + Vector 70 Occ=0.000000D+00 E= 7.480757D-01 + MO Center= -2.1D-12, 5.2D-11, -2.2D-11, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 189 0.982807 1 Cs f -1 196 -0.567085 1 Cs f -1 - 188 -0.425824 1 Cs f -2 190 0.424637 1 Cs f 0 - 192 0.296152 1 Cs f 2 195 0.245703 1 Cs f -2 - 197 -0.245018 1 Cs f 0 193 0.180875 1 Cs f 3 - 199 -0.170882 1 Cs f 2 175 0.160041 1 Cs f -1 - - Vector 71 Occ=0.000000D+00 E= 7.480754D-01 - MO Center= 1.1D-08, 7.8D-08, 3.3D-08, r^2= 3.5D+00 + 193 0.950420 1 Cs f 3 200 -0.548398 1 Cs f 3 + 192 -0.535943 1 Cs f 2 191 0.408313 1 Cs f 1 + 199 0.309242 1 Cs f 2 189 -0.249324 1 Cs f -1 + 198 -0.235599 1 Cs f 1 188 0.197281 1 Cs f -2 + 179 0.154767 1 Cs f 3 196 0.143862 1 Cs f -1 + + Vector 71 Occ=0.000000D+00 E= 7.480757D-01 + MO Center= -3.4D-11, 5.9D-11, -1.4D-11, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 193 -0.601864 1 Cs f 3 187 0.553599 1 Cs f -3 - 189 0.548881 1 Cs f -1 190 -0.501944 1 Cs f 0 - 192 -0.468499 1 Cs f 2 200 0.347279 1 Cs f 3 - 194 -0.319430 1 Cs f -3 196 -0.316708 1 Cs f -1 - 197 0.289624 1 Cs f 0 199 0.270327 1 Cs f 2 - - Vector 72 Occ=0.000000D+00 E= 7.480754D-01 - MO Center= -5.9D-08, 7.6D-08, -5.9D-09, r^2= 3.5D+00 + 189 0.894950 1 Cs f -1 188 0.583999 1 Cs f -2 + 196 -0.516391 1 Cs f -1 190 0.391067 1 Cs f 0 + 195 -0.336971 1 Cs f -2 192 0.236309 1 Cs f 2 + 197 -0.225648 1 Cs f 0 191 0.215221 1 Cs f 1 + 187 -0.193480 1 Cs f -3 193 0.183237 1 Cs f 3 + + Vector 72 Occ=0.000000D+00 E= 7.480757D-01 + MO Center= 2.0D-12, 2.4D-11, 4.5D-11, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 188 1.006789 1 Cs f -2 195 -0.580923 1 Cs f -2 - 190 0.547383 1 Cs f 0 197 -0.315843 1 Cs f 0 - 193 -0.279601 1 Cs f 3 189 0.212974 1 Cs f -1 - 174 0.163946 1 Cs f -2 200 0.161331 1 Cs f 3 - 192 0.158881 1 Cs f 2 196 -0.122887 1 Cs f -1 - - Vector 73 Occ=0.000000D+00 E= 7.480754D-01 - MO Center= 7.2D-08, 1.6D-07, -2.2D-08, r^2= 3.5D+00 + 187 0.733481 1 Cs f -3 191 0.621659 1 Cs f 1 + 188 -0.614404 1 Cs f -2 194 -0.423223 1 Cs f -3 + 198 -0.358701 1 Cs f 1 195 0.354515 1 Cs f -2 + 189 0.345770 1 Cs f -1 196 -0.199511 1 Cs f -1 + 190 0.185998 1 Cs f 0 173 0.119441 1 Cs f -3 + + Vector 73 Occ=0.000000D+00 E= 7.480757D-01 + MO Center= 1.9D-11, 6.1D-11, 3.4D-11, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 191 0.787589 1 Cs f 1 193 0.675162 1 Cs f 3 - 187 0.468901 1 Cs f -3 198 -0.454444 1 Cs f 1 - 200 -0.389573 1 Cs f 3 192 -0.301002 1 Cs f 2 - 194 -0.270559 1 Cs f -3 188 0.213482 1 Cs f -2 - 189 0.179003 1 Cs f -1 199 0.173680 1 Cs f 2 - + 192 0.851087 1 Cs f 2 189 -0.566552 1 Cs f -1 + 190 0.549898 1 Cs f 0 199 -0.491082 1 Cs f 2 + 196 0.326904 1 Cs f -1 197 -0.317294 1 Cs f 0 + 193 0.276525 1 Cs f 3 187 0.170644 1 Cs f -3 + 200 -0.159557 1 Cs f 3 178 0.138592 1 Cs f 2 + Vector 74 Occ=0.000000D+00 E= 1.194168D+00 - MO Center= -1.0D-07, 6.2D-08, 3.9D-08, r^2= 2.9D+00 + MO Center= -2.7D-11, 2.0D-11, 6.6D-12, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 215 0.662244 1 Cs g 1 218 0.463383 1 Cs g 4 - 217 -0.321357 1 Cs g 3 216 -0.309504 1 Cs g 2 - 213 0.270908 1 Cs g -1 211 -0.243359 1 Cs g -3 - 210 -0.089484 1 Cs g -4 212 -0.034474 1 Cs g -2 - 214 -0.030700 1 Cs g 0 - + 214 0.779675 1 Cs g 0 216 -0.374505 1 Cs g 2 + 210 -0.254467 1 Cs g -4 213 0.251978 1 Cs g -1 + 218 0.194174 1 Cs g 4 212 -0.182958 1 Cs g -2 + 217 -0.141019 1 Cs g 3 215 -0.138472 1 Cs g 1 + 211 -0.092069 1 Cs g -3 + Vector 75 Occ=0.000000D+00 E= 1.194168D+00 - MO Center= -7.0D-08, 2.9D-08, 1.8D-08, r^2= 2.9D+00 + MO Center= -4.0D-11, 1.0D-10, -1.0D-11, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 216 0.559318 1 Cs g 2 217 -0.543686 1 Cs g 3 - 214 -0.349236 1 Cs g 0 213 -0.297661 1 Cs g -1 - 210 -0.279213 1 Cs g -4 218 -0.188669 1 Cs g 4 - 215 0.161283 1 Cs g 1 212 0.149179 1 Cs g -2 - 211 -0.119520 1 Cs g -3 - + 216 0.584738 1 Cs g 2 210 0.506902 1 Cs g -4 + 211 -0.422103 1 Cs g -3 212 -0.272173 1 Cs g -2 + 218 0.266581 1 Cs g 4 214 0.260622 1 Cs g 0 + 213 0.052693 1 Cs g -1 217 0.041777 1 Cs g 3 + Vector 76 Occ=0.000000D+00 E= 1.194168D+00 - MO Center= -7.0D-08, 5.2D-08, 4.0D-08, r^2= 2.9D+00 + MO Center= -5.7D-11, 1.1D-10, 1.3D-13, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 214 0.560479 1 Cs g 0 215 -0.445049 1 Cs g 1 - 217 -0.407296 1 Cs g 3 211 -0.352728 1 Cs g -3 - 210 -0.322312 1 Cs g -4 216 -0.217618 1 Cs g 2 - 212 0.193164 1 Cs g -2 213 -0.048774 1 Cs g -1 - 218 0.040761 1 Cs g 4 - + 212 0.560850 1 Cs g -2 218 -0.490163 1 Cs g 4 + 211 -0.381891 1 Cs g -3 210 0.340123 1 Cs g -4 + 214 0.293096 1 Cs g 0 216 -0.204271 1 Cs g 2 + 213 -0.194856 1 Cs g -1 217 0.101109 1 Cs g 3 + 215 -0.054281 1 Cs g 1 + Vector 77 Occ=0.000000D+00 E= 1.194168D+00 - MO Center= -5.3D-08, 5.6D-07, 6.9D-08, r^2= 2.9D+00 + MO Center= 1.4D-12, 4.9D-11, -1.3D-11, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 212 0.756008 1 Cs g -2 210 -0.355829 1 Cs g -4 - 211 0.302389 1 Cs g -3 215 0.274778 1 Cs g 1 - 217 0.263812 1 Cs g 3 216 -0.178684 1 Cs g 2 - 218 -0.135689 1 Cs g 4 213 -0.072662 1 Cs g -1 - 214 0.069193 1 Cs g 0 - + 212 0.617749 1 Cs g -2 215 -0.478605 1 Cs g 1 + 213 0.422672 1 Cs g -1 218 0.322254 1 Cs g 4 + 216 0.271052 1 Cs g 2 210 -0.113764 1 Cs g -4 + 217 -0.095021 1 Cs g 3 214 -0.079415 1 Cs g 0 + Vector 78 Occ=0.000000D+00 E= 1.194168D+00 - MO Center= -1.3D-08, 4.0D-08, 8.1D-08, r^2= 2.9D+00 + MO Center= -3.0D-11, 5.7D-11, -3.4D-12, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 214 0.636938 1 Cs g 0 215 0.422856 1 Cs g 1 - 212 -0.410451 1 Cs g -2 218 -0.294130 1 Cs g 4 - 216 0.253029 1 Cs g 2 210 -0.214826 1 Cs g -4 - 211 0.200498 1 Cs g -3 217 0.056894 1 Cs g 3 - 213 -0.044918 1 Cs g -1 - + 215 0.706118 1 Cs g 1 212 0.359419 1 Cs g -2 + 211 0.355268 1 Cs g -3 214 0.341275 1 Cs g 0 + 216 0.308213 1 Cs g 2 210 -0.109541 1 Cs g -4 + 213 0.090774 1 Cs g -1 217 0.089144 1 Cs g 3 + 218 0.038177 1 Cs g 4 + Vector 79 Occ=0.000000D+00 E= 1.194168D+00 - MO Center= -6.6D-08, 5.0D-08, 3.8D-08, r^2= 2.9D+00 + MO Center= -2.5D-11, 1.0D-10, -2.6D-12, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 210 0.560846 1 Cs g -4 213 -0.485507 1 Cs g -1 - 216 -0.404539 1 Cs g 2 217 -0.363888 1 Cs g 3 - 218 -0.286214 1 Cs g 4 215 0.173593 1 Cs g 1 - 211 0.154970 1 Cs g -3 214 0.092993 1 Cs g 0 - 212 0.063715 1 Cs g -2 - + 213 0.806624 1 Cs g -1 218 -0.487834 1 Cs g 4 + 210 0.205199 1 Cs g -4 212 -0.192842 1 Cs g -2 + 214 -0.097807 1 Cs g 0 217 0.083608 1 Cs g 3 + 211 0.069048 1 Cs g -3 215 0.069075 1 Cs g 1 + 216 -0.033052 1 Cs g 2 + Vector 80 Occ=0.000000D+00 E= 1.194168D+00 - MO Center= -7.3D-08, 6.7D-08, -9.8D-09, r^2= 2.9D+00 + MO Center= -6.9D-11, 6.6D-11, -8.8D-12, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 211 0.702237 1 Cs g -3 218 0.569918 1 Cs g 4 - 217 -0.233751 1 Cs g 3 213 -0.216600 1 Cs g -1 - 215 -0.182372 1 Cs g 1 210 -0.160460 1 Cs g -4 - 212 -0.124334 1 Cs g -2 214 0.025957 1 Cs g 0 - + 211 0.683305 1 Cs g -3 215 -0.450894 1 Cs g 1 + 210 0.301213 1 Cs g -4 214 0.286369 1 Cs g 0 + 217 0.265909 1 Cs g 3 213 -0.187951 1 Cs g -1 + 216 0.138304 1 Cs g 2 218 -0.135914 1 Cs g 4 + 212 -0.092337 1 Cs g -2 + Vector 81 Occ=0.000000D+00 E= 1.194168D+00 - MO Center= -5.4D-09, 9.1D-08, 2.0D-08, r^2= 2.9D+00 + MO Center= -3.0D-11, 8.9D-11, -2.3D-11, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 213 0.630585 1 Cs g -1 210 0.412045 1 Cs g -4 - 212 0.323406 1 Cs g -2 216 0.323941 1 Cs g 2 - 217 -0.318319 1 Cs g 3 211 0.259888 1 Cs g -3 - 214 0.209767 1 Cs g 0 218 -0.059714 1 Cs g 4 - 215 -0.041505 1 Cs g 1 - + 218 0.532238 1 Cs g 4 216 -0.528819 1 Cs g 2 + 210 0.516077 1 Cs g -4 217 0.265145 1 Cs g 3 + 215 0.180745 1 Cs g 1 214 -0.137977 1 Cs g 0 + 213 0.128863 1 Cs g -1 212 0.121892 1 Cs g -2 + 211 0.111234 1 Cs g -3 + Vector 82 Occ=0.000000D+00 E= 1.194168D+00 - MO Center= -6.0D-08, 1.2D-07, 1.8D-08, r^2= 2.9D+00 + MO Center= -4.4D-11, 8.4D-11, 2.0D-11, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 218 0.477400 1 Cs g 4 216 0.417264 1 Cs g 2 - 213 -0.378375 1 Cs g -1 210 0.349878 1 Cs g -4 - 214 0.307018 1 Cs g 0 211 -0.284341 1 Cs g -3 - 212 0.265000 1 Cs g -2 217 0.262940 1 Cs g 3 - 215 0.114159 1 Cs g 1 - + 217 0.893464 1 Cs g 3 210 -0.365524 1 Cs g -4 + 211 -0.228415 1 Cs g -3 215 -0.063997 1 Cs g 1 + 216 0.053605 1 Cs g 2 212 -0.040428 1 Cs g -2 + 213 0.037467 1 Cs g -1 218 0.032267 1 Cs g 4 + Vector 83 Occ=0.000000D+00 E= 1.501296D+00 - MO Center= 9.2D-08, -1.3D-07, -5.9D-08, r^2= 4.7D+00 + MO Center= 2.0D-10, -4.1D-10, 2.9D-12, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 7.556190 1 Cs s 25 -6.846203 1 Cs s 27 -5.655994 1 Cs s 24 3.404328 1 Cs s - 28 3.413190 1 Cs s 29 -1.848754 1 Cs s + 28 3.413190 1 Cs s 29 -1.848753 1 Cs s 30 0.846967 1 Cs s 21 -0.718215 1 Cs s 23 -0.604139 1 Cs s 22 0.432261 1 Cs s - - Vector 84 Occ=0.000000D+00 E= 1.582699D+00 - MO Center= 8.2D-05, -7.8D-05, -5.1D-05, r^2= 2.7D+00 + + Vector 84 Occ=0.000000D+00 E= 1.582700D+00 + MO Center= 3.5D-08, -8.3D-08, 1.2D-08, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 156 1.493074 1 Cs d 1 161 -1.261416 1 Cs d 1 - 154 0.747248 1 Cs d -1 166 0.657719 1 Cs d 1 - 159 -0.631308 1 Cs d -1 153 -0.614364 1 Cs d -2 - 158 0.519042 1 Cs d -2 151 -0.501190 1 Cs d 1 - 157 0.496936 1 Cs d 2 162 -0.419834 1 Cs d 2 - - Vector 85 Occ=0.000000D+00 E= 1.582699D+00 - MO Center= 1.0D-04, -2.4D-04, -3.0D-04, r^2= 2.7D+00 + 154 1.506582 1 Cs d -1 159 -1.272828 1 Cs d -1 + 157 1.044248 1 Cs d 2 162 -0.882227 1 Cs d 2 + 164 0.663670 1 Cs d -1 149 -0.505724 1 Cs d -1 + 167 0.460005 1 Cs d 2 152 -0.350529 1 Cs d 2 + 153 -0.305385 1 Cs d -2 158 0.258003 1 Cs d -2 + + Vector 85 Occ=0.000000D+00 E= 1.582700D+00 + MO Center= 2.6D-08, -6.9D-08, -9.9D-09, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 154 1.317202 1 Cs d -1 159 -1.112831 1 Cs d -1 - 157 -1.094686 1 Cs d 2 162 0.924840 1 Cs d 2 - 153 0.732520 1 Cs d -2 158 -0.618866 1 Cs d -2 - 164 0.580245 1 Cs d -1 167 -0.482224 1 Cs d 2 - 149 -0.442153 1 Cs d -1 152 0.367460 1 Cs d 2 - - Vector 86 Occ=0.000000D+00 E= 1.582699D+00 - MO Center= -6.1D-04, -7.0D-04, -5.5D-04, r^2= 2.7D+00 + 156 1.236751 1 Cs d 1 161 -1.044863 1 Cs d 1 + 155 0.871104 1 Cs d 0 157 0.853368 1 Cs d 2 + 160 -0.735948 1 Cs d 0 162 -0.720963 1 Cs d 2 + 154 -0.677625 1 Cs d -1 159 0.572488 1 Cs d -1 + 166 0.544806 1 Cs d 1 151 -0.415148 1 Cs d 1 + + Vector 86 Occ=0.000000D+00 E= 1.582700D+00 + MO Center= 4.5D-08, -7.6D-08, -1.1D-08, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 155 1.790291 1 Cs d 0 160 -1.512518 1 Cs d 0 - 165 0.788647 1 Cs d 0 150 -0.600958 1 Cs d 0 - 157 0.324604 1 Cs d 2 170 -0.289823 1 Cs d 0 - 153 0.273090 1 Cs d -2 162 -0.274240 1 Cs d 2 - 154 0.233873 1 Cs d -1 158 -0.230719 1 Cs d -2 - - Vector 87 Occ=0.000000D+00 E= 1.582699D+00 - MO Center= 6.6D-05, -7.1D-05, -2.0D-05, r^2= 2.7D+00 + 153 1.111431 1 Cs d -2 157 1.091479 1 Cs d 2 + 158 -0.938987 1 Cs d -2 156 -0.919294 1 Cs d 1 + 162 -0.922130 1 Cs d 2 161 0.776661 1 Cs d 1 + 163 0.489600 1 Cs d -2 167 0.480811 1 Cs d 2 + 154 -0.448429 1 Cs d -1 166 -0.404961 1 Cs d 1 + + Vector 87 Occ=0.000000D+00 E= 1.582700D+00 + MO Center= 3.4D-08, -7.1D-08, 1.8D-08, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 153 1.316062 1 Cs d -2 157 1.216091 1 Cs d 2 - 158 -1.111868 1 Cs d -2 162 -1.027408 1 Cs d 2 - 163 0.579743 1 Cs d -2 167 0.535704 1 Cs d 2 - 155 -0.446898 1 Cs d 0 148 -0.441771 1 Cs d -2 - 152 -0.408213 1 Cs d 2 160 0.377559 1 Cs d 0 - - Vector 88 Occ=0.000000D+00 E= 1.582699D+00 - MO Center= 5.0D-05, -5.9D-05, -1.8D-05, r^2= 2.7D+00 + 153 1.319452 1 Cs d -2 158 -1.114732 1 Cs d -2 + 156 0.992450 1 Cs d 1 161 -0.838466 1 Cs d 1 + 155 -0.662714 1 Cs d 0 163 0.581236 1 Cs d -2 + 160 0.559890 1 Cs d 0 148 -0.442909 1 Cs d -2 + 166 0.437187 1 Cs d 1 154 0.410178 1 Cs d -1 + + Vector 88 Occ=0.000000D+00 E= 1.582700D+00 + MO Center= 4.6D-08, -6.4D-08, -7.0D-09, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 156 -1.098317 1 Cs d 1 154 1.032804 1 Cs d -1 - 161 0.927908 1 Cs d 1 153 -0.869780 1 Cs d -2 - 159 -0.872559 1 Cs d -1 158 0.734829 1 Cs d -2 - 157 0.669041 1 Cs d 2 162 -0.565235 1 Cs d 2 - 166 -0.483824 1 Cs d 1 164 0.454964 1 Cs d -1 - + 155 1.506920 1 Cs d 0 160 -1.273114 1 Cs d 0 + 165 0.663819 1 Cs d 0 153 0.637414 1 Cs d -2 + 154 0.615504 1 Cs d -1 157 -0.568621 1 Cs d 2 + 158 -0.538516 1 Cs d -2 159 -0.520005 1 Cs d -1 + 150 -0.505837 1 Cs d 0 162 0.480396 1 Cs d 2 + Vector 89 Occ=0.000000D+00 E= 1.583036D+00 - MO Center= 5.2D-04, 7.7D-04, 8.9D-04, r^2= 2.0D+00 + MO Center= -3.4D-08, 4.6D-08, 8.7D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 192 0.778035 1 Cs f 2 185 -0.680613 1 Cs f 2 - 187 0.534435 1 Cs f -3 180 -0.467515 1 Cs f -3 - 189 -0.411334 1 Cs f -1 182 0.359829 1 Cs f -1 - 191 0.317239 1 Cs f 1 190 -0.313185 1 Cs f 0 - 199 -0.302839 1 Cs f 2 188 -0.283290 1 Cs f -2 - + 187 0.731596 1 Cs f -3 180 -0.639989 1 Cs f -3 + 189 -0.516656 1 Cs f -1 188 0.488192 1 Cs f -2 + 182 0.451963 1 Cs f -1 181 -0.427063 1 Cs f -2 + 190 -0.416671 1 Cs f 0 183 0.364498 1 Cs f 0 + 194 -0.284763 1 Cs f -3 193 -0.250073 1 Cs f 3 + Vector 90 Occ=0.000000D+00 E= 1.583036D+00 - MO Center= 2.0D-06, 1.2D-04, -4.9D-05, r^2= 2.0D+00 + MO Center= -2.4D-08, 1.4D-08, -1.3D-08, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 193 0.828987 1 Cs f 3 186 -0.725185 1 Cs f 3 - 189 -0.518063 1 Cs f -1 190 0.455587 1 Cs f 0 - 182 0.453193 1 Cs f -1 187 -0.437803 1 Cs f -3 - 183 -0.398541 1 Cs f 0 180 0.382984 1 Cs f -3 - 200 -0.322671 1 Cs f 3 179 -0.231183 1 Cs f 3 - + 190 0.856942 1 Cs f 0 183 -0.749640 1 Cs f 0 + 187 0.472720 1 Cs f -3 192 -0.420858 1 Cs f 2 + 180 -0.413528 1 Cs f -3 185 0.368160 1 Cs f 2 + 197 -0.333552 1 Cs f 0 189 -0.327402 1 Cs f -1 + 182 0.286406 1 Cs f -1 193 -0.248243 1 Cs f 3 + Vector 91 Occ=0.000000D+00 E= 1.583036D+00 - MO Center= -5.1D-05, 6.5D-05, 4.5D-05, r^2= 2.0D+00 + MO Center= -1.6D-08, 9.2D-08, 8.1D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 188 0.892113 1 Cs f -2 181 -0.780407 1 Cs f -2 - 191 -0.471274 1 Cs f 1 187 0.459379 1 Cs f -3 - 184 0.412264 1 Cs f 1 180 -0.401858 1 Cs f -3 - 195 -0.347242 1 Cs f -2 193 0.320903 1 Cs f 3 - 186 -0.280721 1 Cs f 3 174 -0.248787 1 Cs f -2 - + 189 0.835362 1 Cs f -1 182 -0.730762 1 Cs f -1 + 187 0.706875 1 Cs f -3 180 -0.618363 1 Cs f -3 + 196 -0.325152 1 Cs f -1 192 0.307366 1 Cs f 2 + 194 -0.275141 1 Cs f -3 185 -0.268879 1 Cs f 2 + 175 -0.232961 1 Cs f -1 173 -0.197129 1 Cs f -3 + Vector 92 Occ=0.000000D+00 E= 1.583036D+00 - MO Center= -5.0D-05, 8.1D-05, 1.6D-05, r^2= 2.0D+00 + MO Center= -2.5D-08, 6.0D-08, 6.4D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 189 0.701124 1 Cs f -1 193 0.619288 1 Cs f 3 - 182 -0.613333 1 Cs f -1 186 -0.541744 1 Cs f 3 - 191 0.492299 1 Cs f 1 190 -0.461787 1 Cs f 0 - 184 -0.430656 1 Cs f 1 183 0.403964 1 Cs f 0 - 196 -0.272903 1 Cs f -1 200 -0.241049 1 Cs f 3 - + 193 0.737575 1 Cs f 3 186 -0.645219 1 Cs f 3 + 191 0.622247 1 Cs f 1 188 0.609902 1 Cs f -2 + 184 -0.544333 1 Cs f 1 181 -0.533533 1 Cs f -2 + 200 -0.287090 1 Cs f 3 198 -0.242201 1 Cs f 1 + 195 -0.237395 1 Cs f -2 192 -0.215632 1 Cs f 2 + Vector 93 Occ=0.000000D+00 E= 1.583036D+00 - MO Center= -7.5D-05, 3.8D-05, 6.7D-06, r^2= 2.0D+00 + MO Center= -4.6D-08, 9.5D-09, 1.3D-08, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 188 0.675476 1 Cs f -2 191 0.651531 1 Cs f 1 - 181 -0.590896 1 Cs f -2 184 -0.569950 1 Cs f 1 - 193 -0.396964 1 Cs f 3 187 -0.379293 1 Cs f -3 - 186 0.347259 1 Cs f 3 180 0.331800 1 Cs f -3 - 192 0.330489 1 Cs f 2 185 -0.289107 1 Cs f 2 - + 191 0.950175 1 Cs f 1 184 -0.831198 1 Cs f 1 + 193 -0.499399 1 Cs f 3 186 0.436867 1 Cs f 3 + 198 -0.369842 1 Cs f 1 190 -0.279301 1 Cs f 0 + 188 -0.274264 1 Cs f -2 177 -0.264979 1 Cs f 1 + 183 0.244328 1 Cs f 0 181 0.239922 1 Cs f -2 + Vector 94 Occ=0.000000D+00 E= 1.583036D+00 - MO Center= 4.1D-06, 5.3D-05, 1.1D-05, r^2= 2.0D+00 + MO Center= -2.0D-08, 8.7D-08, -9.4D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 192 0.728933 1 Cs f 2 185 -0.637660 1 Cs f 2 - 189 0.601442 1 Cs f -1 190 0.555231 1 Cs f 0 - 182 -0.526132 1 Cs f -1 183 -0.485708 1 Cs f 0 - 191 -0.388852 1 Cs f 1 184 0.340162 1 Cs f 1 - 199 -0.283727 1 Cs f 2 196 -0.234103 1 Cs f -1 - + 192 0.899364 1 Cs f 2 185 -0.786750 1 Cs f 2 + 190 0.602687 1 Cs f 0 183 -0.527222 1 Cs f 0 + 199 -0.350064 1 Cs f 2 188 0.328981 1 Cs f -2 + 181 -0.287787 1 Cs f -2 187 -0.266160 1 Cs f -3 + 178 -0.250809 1 Cs f 2 197 -0.234587 1 Cs f 0 + Vector 95 Occ=0.000000D+00 E= 1.583036D+00 - MO Center= -4.5D-05, 2.8D-05, 1.6D-05, r^2= 2.0D+00 + MO Center= -2.2D-08, 5.6D-08, -1.0D-08, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 187 0.718129 1 Cs f -3 190 0.690946 1 Cs f 0 - 180 -0.628208 1 Cs f -3 183 -0.604429 1 Cs f 0 - 191 0.469036 1 Cs f 1 184 -0.410305 1 Cs f 1 - 192 -0.342749 1 Cs f 2 185 0.299832 1 Cs f 2 - 194 -0.279521 1 Cs f -3 197 -0.268941 1 Cs f 0 - + 188 0.719111 1 Cs f -2 193 -0.644068 1 Cs f 3 + 181 -0.629068 1 Cs f -2 186 0.563421 1 Cs f 3 + 189 0.515036 1 Cs f -1 182 -0.450545 1 Cs f -1 + 192 -0.364846 1 Cs f 2 185 0.319162 1 Cs f 2 + 195 -0.279904 1 Cs f -2 200 0.250694 1 Cs f 3 + Vector 96 Occ=0.000000D+00 E= 1.860881D+00 - MO Center= -6.9D-08, 4.2D-08, -5.7D-08, r^2= 3.2D+00 + MO Center= 9.9D-12, 9.4D-12, 1.1D-11, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 -2.565221 1 Cs px 80 2.364983 1 Cs px - 85 -2.359124 1 Cs pz 82 2.174974 1 Cs pz - 86 1.735238 1 Cs px 88 1.595824 1 Cs pz - 84 1.412379 1 Cs py 81 -1.302130 1 Cs py - 77 -1.000418 1 Cs px 87 -0.955400 1 Cs py - + 83 -2.523775 1 Cs px 85 -2.421751 1 Cs pz + 80 2.326772 1 Cs px 82 2.232713 1 Cs pz + 86 1.707202 1 Cs px 88 1.638188 1 Cs pz + 84 -1.380694 1 Cs py 81 1.272919 1 Cs py + 77 -0.984254 1 Cs px 79 -0.944466 1 Cs pz + Vector 97 Occ=0.000000D+00 E= 1.860881D+00 - MO Center= -6.9D-08, -1.3D-08, 7.1D-08, r^2= 3.2D+00 + MO Center= 3.0D-11, 2.5D-11, -4.6D-11, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 -2.651689 1 Cs px 85 2.633422 1 Cs pz - 80 2.444702 1 Cs px 82 -2.427861 1 Cs pz - 86 1.793729 1 Cs px 88 -1.781373 1 Cs pz - 77 -1.034140 1 Cs px 79 1.027016 1 Cs pz - 89 -0.977989 1 Cs px 91 0.971251 1 Cs pz - + 85 -2.869803 1 Cs pz 82 2.645790 1 Cs pz + 83 1.994007 1 Cs px 88 1.941272 1 Cs pz + 80 -1.838357 1 Cs px 84 1.388813 1 Cs py + 86 -1.348842 1 Cs px 81 -1.280404 1 Cs py + 79 -1.119203 1 Cs pz 91 -1.058433 1 Cs pz + Vector 98 Occ=0.000000D+00 E= 1.860881D+00 - MO Center= 3.5D-08, 1.3D-07, 4.8D-08, r^2= 3.2D+00 + MO Center= -2.5D-10, 4.2D-10, 2.6D-11, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 -3.459994 1 Cs py 81 3.189911 1 Cs py - 87 2.340505 1 Cs py 78 -1.349373 1 Cs py - 85 -1.280726 1 Cs pz 90 -1.276105 1 Cs py - 82 1.180754 1 Cs pz 88 0.866344 1 Cs pz - 83 -0.727201 1 Cs px 80 0.670437 1 Cs px - + 84 -3.210221 1 Cs py 81 2.959635 1 Cs py + 87 2.171547 1 Cs py 83 1.948110 1 Cs px + 80 -1.796043 1 Cs px 86 -1.317794 1 Cs px + 78 -1.251963 1 Cs py 90 -1.183985 1 Cs py + 77 0.759749 1 Cs px 89 0.718496 1 Cs px + Vector 99 Occ=0.000000D+00 E= 3.467109D+00 - MO Center= -1.6D-09, -8.0D-09, 3.1D-09, r^2= 1.3D+00 + MO Center= 6.0D-13, -1.1D-11, 6.9D-12, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 182 1.111233 1 Cs f -1 175 -0.941103 1 Cs f -1 - 181 -0.729524 1 Cs f -2 180 0.702568 1 Cs f -3 - 174 0.617833 1 Cs f -2 189 -0.600294 1 Cs f -1 - 173 -0.595005 1 Cs f -3 183 -0.430394 1 Cs f 0 - 188 0.394093 1 Cs f -2 187 -0.379531 1 Cs f -3 - + 182 0.997818 1 Cs f -1 185 0.905693 1 Cs f 2 + 175 -0.845052 1 Cs f -1 178 -0.767031 1 Cs f 2 + 189 -0.539027 1 Cs f -1 180 -0.495213 1 Cs f -3 + 192 -0.489260 1 Cs f 2 173 0.419396 1 Cs f -3 + 184 -0.407849 1 Cs f 1 181 0.369715 1 Cs f -2 + Vector 100 Occ=0.000000D+00 E= 3.467109D+00 - MO Center= -1.4D-09, -1.6D-09, 4.2D-10, r^2= 1.3D+00 + MO Center= 8.7D-12, -1.0D-11, 2.5D-12, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 186 1.252756 1 Cs f 3 179 -1.060958 1 Cs f 3 - 193 -0.676745 1 Cs f 3 185 -0.599148 1 Cs f 2 - 178 0.507418 1 Cs f 2 182 -0.491921 1 Cs f -1 - 183 0.451896 1 Cs f 0 175 0.416608 1 Cs f -1 - 181 -0.405129 1 Cs f -2 176 -0.382711 1 Cs f 0 - + 183 1.161079 1 Cs f 0 176 -0.983318 1 Cs f 0 + 180 0.799282 1 Cs f -3 181 0.728143 1 Cs f -2 + 173 -0.676911 1 Cs f -3 190 -0.627221 1 Cs f 0 + 174 -0.616664 1 Cs f -2 187 -0.431776 1 Cs f -3 + 188 -0.393347 1 Cs f -2 197 0.207968 1 Cs f 0 + Vector 101 Occ=0.000000D+00 E= 3.467109D+00 - MO Center= -5.8D-10, -2.5D-09, -5.6D-10, r^2= 1.3D+00 + MO Center= 3.5D-12, -6.9D-12, -5.6D-12, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 180 1.285300 1 Cs f -3 173 -1.088520 1 Cs f -3 - 187 -0.694326 1 Cs f -3 181 0.639480 1 Cs f -2 - 184 0.559511 1 Cs f 1 174 -0.541575 1 Cs f -2 - 177 -0.473850 1 Cs f 1 182 -0.347900 1 Cs f -1 - 188 -0.345450 1 Cs f -2 191 -0.302251 1 Cs f 1 - + 185 0.923989 1 Cs f 2 178 -0.782526 1 Cs f 2 + 184 0.729698 1 Cs f 1 181 -0.722096 1 Cs f -2 + 186 -0.638949 1 Cs f 3 177 -0.617981 1 Cs f 1 + 174 0.611543 1 Cs f -2 179 0.541126 1 Cs f 3 + 192 -0.499144 1 Cs f 2 191 -0.394187 1 Cs f 1 + Vector 102 Occ=0.000000D+00 E= 3.467109D+00 - MO Center= 6.9D-11, -1.4D-09, 3.7D-10, r^2= 1.3D+00 + MO Center= 2.9D-12, -5.7D-12, -1.0D-12, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 183 0.915719 1 Cs f 0 176 -0.775522 1 Cs f 0 - 180 0.604839 1 Cs f -3 185 0.601879 1 Cs f 2 - 181 -0.577087 1 Cs f -2 184 -0.559057 1 Cs f 1 - 173 -0.512238 1 Cs f -3 178 -0.509731 1 Cs f 2 - 190 -0.494676 1 Cs f 0 174 0.488734 1 Cs f -2 - + 181 0.890622 1 Cs f -2 183 -0.841774 1 Cs f 0 + 174 -0.754267 1 Cs f -2 176 0.712898 1 Cs f 0 + 182 -0.562151 1 Cs f -1 188 -0.481119 1 Cs f -2 + 175 0.476086 1 Cs f -1 185 0.461107 1 Cs f 2 + 180 0.455384 1 Cs f -3 190 0.454731 1 Cs f 0 + Vector 103 Occ=0.000000D+00 E= 3.467109D+00 - MO Center= -4.7D-12, -1.1D-09, 1.4D-10, r^2= 1.3D+00 + MO Center= 5.3D-12, -1.0D-11, 8.0D-13, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 185 1.319974 1 Cs f 2 178 -1.117885 1 Cs f 2 - 186 0.721940 1 Cs f 3 192 -0.713057 1 Cs f 2 - 179 -0.611411 1 Cs f 3 184 0.399078 1 Cs f 1 - 193 -0.389996 1 Cs f 3 183 -0.360290 1 Cs f 0 - 177 -0.337979 1 Cs f 1 176 0.305129 1 Cs f 0 - + 184 -0.993261 1 Cs f 1 180 0.931516 1 Cs f -3 + 177 0.841192 1 Cs f 1 173 -0.788900 1 Cs f -3 + 181 -0.730806 1 Cs f -2 174 0.618919 1 Cs f -2 + 191 0.536565 1 Cs f 1 187 -0.503210 1 Cs f -3 + 188 0.394785 1 Cs f -2 182 0.349105 1 Cs f -1 + Vector 104 Occ=0.000000D+00 E= 3.467109D+00 - MO Center= -6.8D-09, 1.9D-09, -1.0D-08, r^2= 1.3D+00 + MO Center= 5.6D-12, -1.2D-11, -2.4D-12, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 184 1.039847 1 Cs f 1 183 0.988251 1 Cs f 0 - 177 -0.880646 1 Cs f 1 176 -0.836949 1 Cs f 0 - 182 0.699318 1 Cs f -1 175 -0.592252 1 Cs f -1 - 191 -0.561731 1 Cs f 1 190 -0.533858 1 Cs f 0 - 189 -0.377775 1 Cs f -1 198 0.186253 1 Cs f 1 - - Vector 105 Occ=0.000000D+00 E= 3.467110D+00 - MO Center= -3.2D-09, -5.4D-09, -9.4D-09, r^2= 1.3D+00 + 186 1.345425 1 Cs f 3 179 -1.139440 1 Cs f 3 + 185 0.802864 1 Cs f 2 193 -0.726806 1 Cs f 3 + 178 -0.679945 1 Cs f 2 192 -0.433712 1 Cs f 2 + 200 0.240987 1 Cs f 3 180 0.225919 1 Cs f -3 + 173 -0.191330 1 Cs f -3 182 -0.155547 1 Cs f -1 + + Vector 105 Occ=0.000000D+00 E= 3.467109D+00 + MO Center= 4.1D-12, -1.3D-11, 3.6D-12, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 181 1.058074 1 Cs f -2 174 -0.896082 1 Cs f -2 - 184 -0.797974 1 Cs f 1 177 0.675804 1 Cs f 1 - 182 0.585495 1 Cs f -1 188 -0.571577 1 Cs f -2 - 175 -0.495855 1 Cs f -1 186 0.461508 1 Cs f 3 - 183 0.449533 1 Cs f 0 191 0.431070 1 Cs f 1 - + 182 0.978479 1 Cs f -1 175 -0.828673 1 Cs f -1 + 184 0.823050 1 Cs f 1 177 -0.697041 1 Cs f 1 + 180 0.678656 1 Cs f -3 183 -0.626420 1 Cs f 0 + 173 -0.574753 1 Cs f -3 176 0.530515 1 Cs f 0 + 189 -0.528579 1 Cs f -1 191 -0.444616 1 Cs f 1 + Vector 106 Occ=0.000000D+00 E= 5.487929D+00 - MO Center= 1.9D-10, 1.5D-09, 8.2D-10, r^2= 5.0D-01 + MO Center= -2.6D-13, 2.1D-12, 1.5D-13, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 207 0.559092 1 Cs g 2 204 0.537499 1 Cs g -1 - 206 -0.492155 1 Cs g 1 201 -0.267424 1 Cs g -4 - 209 0.230080 1 Cs g 4 208 -0.172255 1 Cs g 3 - 205 0.123373 1 Cs g 0 216 -0.082161 1 Cs g 2 - 213 -0.078987 1 Cs g -1 215 0.072324 1 Cs g 1 - + 202 0.684315 1 Cs g -3 204 0.534814 1 Cs g -1 + 207 0.428315 1 Cs g 2 209 0.217446 1 Cs g 4 + 201 0.129536 1 Cs g -4 211 -0.100562 1 Cs g -3 + 206 0.084832 1 Cs g 1 205 0.078315 1 Cs g 0 + 213 -0.078593 1 Cs g -1 216 -0.062942 1 Cs g 2 + Vector 107 Occ=0.000000D+00 E= 5.487929D+00 - MO Center= 1.2D-10, 1.9D-09, 1.4D-10, r^2= 5.0D-01 + MO Center= -6.2D-13, 1.7D-12, -9.1D-14, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 202 0.700177 1 Cs g -3 206 0.476900 1 Cs g 1 - 204 0.393737 1 Cs g -1 203 0.357735 1 Cs g -2 - 211 -0.102893 1 Cs g -3 208 -0.071088 1 Cs g 3 - 215 -0.070082 1 Cs g 1 209 0.067414 1 Cs g 4 - 201 0.057807 1 Cs g -4 213 -0.057861 1 Cs g -1 - + 201 0.857086 1 Cs g -4 207 -0.292716 1 Cs g 2 + 209 0.285856 1 Cs g 4 206 -0.260158 1 Cs g 1 + 204 -0.154184 1 Cs g -1 210 -0.125952 1 Cs g -4 + 203 0.118061 1 Cs g -2 202 0.090958 1 Cs g -3 + 216 0.043016 1 Cs g 2 218 -0.042007 1 Cs g 4 + Vector 108 Occ=0.000000D+00 E= 5.487929D+00 - MO Center= -1.5D-09, 2.6D-09, 5.0D-10, r^2= 5.0D-01 + MO Center= -6.7D-13, 5.7D-13, 5.0D-13, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 209 0.779046 1 Cs g 4 201 -0.478659 1 Cs g -4 - 204 -0.305920 1 Cs g -1 202 0.176313 1 Cs g -3 - 207 -0.147805 1 Cs g 2 203 -0.137791 1 Cs g -2 - 218 -0.114483 1 Cs g 4 205 -0.083189 1 Cs g 0 - 208 0.074543 1 Cs g 3 210 0.070341 1 Cs g -4 - + 205 0.853664 1 Cs g 0 204 0.327363 1 Cs g -1 + 207 -0.322005 1 Cs g 2 208 -0.189542 1 Cs g 3 + 209 -0.144490 1 Cs g 4 214 -0.125449 1 Cs g 0 + 202 -0.106219 1 Cs g -3 203 0.093655 1 Cs g -2 + 213 -0.048107 1 Cs g -1 216 0.047320 1 Cs g 2 + Vector 109 Occ=0.000000D+00 E= 5.487929D+00 - MO Center= 6.7D-10, 1.9D-09, 1.2D-09, r^2= 5.0D-01 + MO Center= -6.7D-13, 1.4D-12, 2.4D-13, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 205 0.695021 1 Cs g 0 203 -0.404214 1 Cs g -2 - 206 0.303924 1 Cs g 1 201 -0.299500 1 Cs g -4 - 207 0.267110 1 Cs g 2 209 -0.246299 1 Cs g 4 - 202 0.170711 1 Cs g -3 208 0.117060 1 Cs g 3 - 204 -0.115671 1 Cs g -1 214 -0.102136 1 Cs g 0 - + 204 0.600327 1 Cs g -1 208 0.485533 1 Cs g 3 + 207 -0.382595 1 Cs g 2 203 -0.323519 1 Cs g -2 + 206 -0.243429 1 Cs g 1 205 -0.236975 1 Cs g 0 + 202 -0.199642 1 Cs g -3 209 0.088256 1 Cs g 4 + 213 -0.088220 1 Cs g -1 201 -0.080696 1 Cs g -4 + Vector 110 Occ=0.000000D+00 E= 5.487929D+00 - MO Center= -1.4D-09, 1.8D-09, 3.3D-10, r^2= 5.0D-01 + MO Center= -7.9D-13, 1.2D-12, 9.4D-13, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 208 0.849718 1 Cs g 3 206 -0.305318 1 Cs g 1 - 202 0.297333 1 Cs g -3 205 -0.225245 1 Cs g 0 - 209 -0.178002 1 Cs g 4 217 -0.124869 1 Cs g 3 - 203 -0.112925 1 Cs g -2 204 0.108852 1 Cs g -1 - 201 -0.077887 1 Cs g -4 215 0.044868 1 Cs g 1 - + 208 0.688631 1 Cs g 3 203 0.392473 1 Cs g -2 + 205 0.316088 1 Cs g 0 206 -0.288524 1 Cs g 1 + 204 -0.269923 1 Cs g -1 201 -0.248185 1 Cs g -4 + 209 0.181506 1 Cs g 4 202 0.152860 1 Cs g -3 + 207 0.120748 1 Cs g 2 217 -0.101197 1 Cs g 3 + Vector 111 Occ=0.000000D+00 E= 5.487929D+00 - MO Center= -2.2D-09, 1.5D-09, -8.0D-11, r^2= 5.0D-01 + MO Center= -2.8D-13, 1.2D-12, 3.9D-14, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 206 -0.509990 1 Cs g 1 205 0.503718 1 Cs g 0 - 201 0.428243 1 Cs g -4 202 0.395585 1 Cs g -3 - 204 -0.264771 1 Cs g -1 207 -0.188335 1 Cs g 2 - 203 0.170137 1 Cs g -2 209 0.157802 1 Cs g 4 - 215 0.074945 1 Cs g 1 214 -0.074023 1 Cs g 0 - + 202 0.559882 1 Cs g -3 203 -0.530439 1 Cs g -2 + 209 -0.408981 1 Cs g 4 204 -0.336397 1 Cs g -1 + 207 -0.325296 1 Cs g 2 208 0.157962 1 Cs g 3 + 205 0.100363 1 Cs g 0 211 -0.082277 1 Cs g -3 + 212 0.077950 1 Cs g -2 218 0.060101 1 Cs g 4 + Vector 112 Occ=0.000000D+00 E= 5.487929D+00 - MO Center= -2.9D-09, 5.4D-09, -9.6D-10, r^2= 5.0D-01 + MO Center= -8.2D-13, 1.9D-12, -1.4D-13, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 201 0.649811 1 Cs g -4 203 -0.523458 1 Cs g -2 - 209 0.388426 1 Cs g 4 207 0.308035 1 Cs g 2 - 206 0.194901 1 Cs g 1 204 0.126033 1 Cs g -1 - 208 0.115450 1 Cs g 3 210 -0.095492 1 Cs g -4 - 205 -0.081600 1 Cs g 0 212 0.076924 1 Cs g -2 - + 209 0.719524 1 Cs g 4 203 -0.440847 1 Cs g -2 + 208 -0.295342 1 Cs g 3 201 -0.292649 1 Cs g -4 + 206 -0.240865 1 Cs g 1 204 -0.204439 1 Cs g -1 + 205 0.172361 1 Cs g 0 218 -0.105737 1 Cs g 4 + 212 0.064784 1 Cs g -2 207 -0.047934 1 Cs g 2 + Vector 113 Occ=0.000000D+00 E= 5.487929D+00 - MO Center= -1.4D-09, 2.0D-09, 2.3D-09, r^2= 5.0D-01 + MO Center= -2.4D-13, 1.1D-12, -5.7D-13, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 207 -0.620725 1 Cs g 2 204 0.589450 1 Cs g -1 - 205 0.363632 1 Cs g 0 202 -0.286641 1 Cs g -3 - 209 0.177681 1 Cs g 4 208 0.165385 1 Cs g 3 - 216 0.091218 1 Cs g 2 213 -0.086622 1 Cs g -1 - 203 -0.083228 1 Cs g -2 206 0.060746 1 Cs g 1 - + 207 0.612061 1 Cs g 2 203 -0.467702 1 Cs g -2 + 202 -0.352905 1 Cs g -3 201 0.292948 1 Cs g -4 + 206 -0.269684 1 Cs g 1 205 0.250361 1 Cs g 0 + 209 -0.225617 1 Cs g 4 208 0.157264 1 Cs g 3 + 216 -0.089944 1 Cs g 2 212 0.068730 1 Cs g -2 + Vector 114 Occ=0.000000D+00 E= 5.487929D+00 - MO Center= -1.2D-09, 2.4D-09, 1.4D-09, r^2= 5.0D-01 + MO Center= -5.3D-13, 1.0D-12, 2.9D-13, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 203 0.616790 1 Cs g -2 208 0.443213 1 Cs g 3 - 202 -0.371463 1 Cs g -3 207 0.308193 1 Cs g 2 - 205 0.255716 1 Cs g 0 206 0.238755 1 Cs g 1 - 209 0.229483 1 Cs g 4 204 -0.143394 1 Cs g -1 - 201 0.106285 1 Cs g -4 212 -0.090639 1 Cs g -2 - + 206 0.817620 1 Cs g 1 208 0.364562 1 Cs g 3 + 209 0.300432 1 Cs g 4 203 -0.198311 1 Cs g -2 + 202 -0.166354 1 Cs g -3 201 0.158059 1 Cs g -4 + 205 0.152545 1 Cs g 0 215 -0.120152 1 Cs g 1 + 204 -0.097959 1 Cs g -1 217 -0.053574 1 Cs g 3 + Vector 115 Occ=0.000000D+00 E= 5.556148D+00 - MO Center= -3.8D-09, 6.4D-09, 1.3D-10, r^2= 9.2D-01 + MO Center= -9.0D-12, 2.0D-11, -6.4D-12, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 148 1.925213 1 Cs d -2 149 1.768056 1 Cs d -1 - 143 -1.259404 1 Cs d -2 153 -1.233351 1 Cs d -2 - 144 -1.156598 1 Cs d -1 154 -1.132672 1 Cs d -1 - 150 -0.718658 1 Cs d 0 151 0.697850 1 Cs d 1 - 152 0.608384 1 Cs d 2 158 0.526901 1 Cs d -2 - + 150 1.773293 1 Cs d 0 149 -1.400009 1 Cs d -1 + 151 1.318194 1 Cs d 1 145 -1.160024 1 Cs d 0 + 152 -1.147048 1 Cs d 2 155 -1.136027 1 Cs d 0 + 144 0.915835 1 Cs d -1 154 0.896889 1 Cs d -1 + 146 -0.862315 1 Cs d 1 156 -0.844476 1 Cs d 1 + Vector 116 Occ=0.000000D+00 E= 5.556148D+00 - MO Center= -1.6D-09, 1.3D-08, -3.1D-10, r^2= 9.2D-01 + MO Center= -1.1D-11, 2.8D-11, 4.4D-12, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 2.494882 1 Cs d 0 145 -1.632061 1 Cs d 0 - 155 -1.598299 1 Cs d 0 148 1.001757 1 Cs d -2 - 151 -0.770203 1 Cs d 1 160 0.682811 1 Cs d 0 - 143 -0.655313 1 Cs d -2 153 -0.641757 1 Cs d -2 - 146 0.503839 1 Cs d 1 156 0.493416 1 Cs d 1 - + 149 2.369713 1 Cs d -1 144 -1.550180 1 Cs d -1 + 154 -1.518112 1 Cs d -1 148 -0.998158 1 Cs d -2 + 151 0.777267 1 Cs d 1 150 0.737719 1 Cs d 0 + 152 -0.667703 1 Cs d 2 143 0.652959 1 Cs d -2 + 159 0.648554 1 Cs d -1 153 0.639451 1 Cs d -2 + Vector 117 Occ=0.000000D+00 E= 5.556148D+00 - MO Center= -1.2D-08, 2.0D-08, 1.1D-08, r^2= 9.2D-01 + MO Center= -1.2D-11, 2.2D-11, -8.0D-12, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 152 2.222804 1 Cs d 2 147 -1.454077 1 Cs d 2 - 157 -1.423997 1 Cs d 2 149 -1.405794 1 Cs d -1 - 144 0.919620 1 Cs d -1 154 0.900596 1 Cs d -1 - 148 0.876847 1 Cs d -2 151 -0.717184 1 Cs d 1 - 162 0.608347 1 Cs d 2 143 -0.573601 1 Cs d -2 - + 151 2.137727 1 Cs d 1 148 1.617622 1 Cs d -2 + 146 -1.398424 1 Cs d 1 156 -1.369495 1 Cs d 1 + 143 -1.058190 1 Cs d -2 153 -1.036299 1 Cs d -2 + 150 -0.870563 1 Cs d 0 161 0.585063 1 Cs d 1 + 145 0.569491 1 Cs d 0 155 0.557710 1 Cs d 0 + Vector 118 Occ=0.000000D+00 E= 5.556148D+00 - MO Center= -3.9D-09, 4.7D-09, 1.2D-09, r^2= 9.2D-01 + MO Center= -1.1D-11, 2.9D-11, 2.5D-12, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 1.672092 1 Cs d -1 151 -1.626971 1 Cs d 1 - 148 -1.292693 1 Cs d -2 144 -1.093822 1 Cs d -1 - 154 -1.071194 1 Cs d -1 146 1.064306 1 Cs d 1 - 152 1.044044 1 Cs d 2 156 1.042289 1 Cs d 1 - 143 0.845633 1 Cs d -2 153 0.828139 1 Cs d -2 - + 152 2.306312 1 Cs d 2 147 -1.508705 1 Cs d 2 + 157 -1.477495 1 Cs d 2 148 -1.363371 1 Cs d -2 + 143 0.891867 1 Cs d -2 153 0.873418 1 Cs d -2 + 151 0.860419 1 Cs d 1 162 0.631202 1 Cs d 2 + 146 -0.562855 1 Cs d 1 156 -0.551211 1 Cs d 1 + Vector 119 Occ=0.000000D+00 E= 5.556148D+00 - MO Center= -5.5D-09, 6.2D-09, 5.2D-09, r^2= 9.2D-01 + MO Center= -1.5D-11, 3.1D-11, -1.7D-12, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 151 1.991097 1 Cs d 1 146 -1.302503 1 Cs d 1 - 156 -1.275559 1 Cs d 1 152 1.254702 1 Cs d 2 - 150 1.207216 1 Cs d 0 148 -1.027709 1 Cs d -2 - 147 -0.820780 1 Cs d 2 157 -0.803801 1 Cs d 2 - 145 -0.789717 1 Cs d 0 155 -0.773380 1 Cs d 0 - - Vector 120 Occ=0.000000D+00 E= 6.273759D+00 - MO Center= 7.7D-09, -1.5D-08, -5.9D-09, r^2= 1.3D+00 + 150 1.893374 1 Cs d 0 148 1.638946 1 Cs d -2 + 145 -1.238577 1 Cs d 0 155 -1.212955 1 Cs d 0 + 143 -1.072139 1 Cs d -2 153 -1.049960 1 Cs d -2 + 152 0.994907 1 Cs d 2 151 -0.744368 1 Cs d 1 + 147 -0.650832 1 Cs d 2 157 -0.637369 1 Cs d 2 + + Vector 120 Occ=0.000000D+00 E= 6.273760D+00 + MO Center= 3.3D-11, -6.1D-11, -6.0D-12, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 11.032108 1 Cs s 23 -9.793410 1 Cs s @@ -1834,89 +1830,89 @@ task dft 22 4.234548 1 Cs s 27 -2.715392 1 Cs s 28 1.556431 1 Cs s 29 -0.848596 1 Cs s 21 -0.793670 1 Cs s 20 0.729283 1 Cs s - + Vector 121 Occ=0.000000D+00 E= 7.168636D+00 - MO Center= -8.4D-09, 3.8D-09, -3.7D-09, r^2= 9.5D-01 + MO Center= 1.6D-11, 4.3D-11, -1.9D-11, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 79 3.727788 1 Cs pz 77 3.612807 1 Cs px - 76 -3.167235 1 Cs pz 74 -3.069543 1 Cs px - 82 -2.512745 1 Cs pz 80 -2.435241 1 Cs px - 78 -1.665077 1 Cs py 85 1.449106 1 Cs pz - 75 1.414697 1 Cs py 83 1.404409 1 Cs px - + 78 4.703187 1 Cs py 75 -3.995961 1 Cs py + 81 -3.170220 1 Cs py 79 -2.143970 1 Cs pz + 76 1.821578 1 Cs pz 84 1.828274 1 Cs py + 77 1.733403 1 Cs px 74 -1.472748 1 Cs px + 82 1.445160 1 Cs pz 72 1.349888 1 Cs py + Vector 122 Occ=0.000000D+00 E= 7.168636D+00 - MO Center= -3.7D-09, 1.9D-08, 1.1D-08, r^2= 9.5D-01 + MO Center= -1.6D-11, 2.6D-11, 4.5D-11, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 4.610591 1 Cs py 75 -3.917289 1 Cs py - 81 -3.107805 1 Cs py 79 2.805530 1 Cs pz - 76 -2.383658 1 Cs pz 82 -1.891089 1 Cs pz - 84 1.792279 1 Cs py 72 1.323311 1 Cs py - 85 1.090596 1 Cs pz 87 -0.977741 1 Cs py - + 79 4.512261 1 Cs pz 76 -3.833745 1 Cs pz + 82 -3.041525 1 Cs pz 78 2.631912 1 Cs py + 75 -2.236147 1 Cs py 81 -1.774061 1 Cs py + 85 1.754055 1 Cs pz 77 -1.560064 1 Cs px + 74 1.325475 1 Cs px 73 1.295089 1 Cs pz + Vector 123 Occ=0.000000D+00 E= 7.168636D+00 - MO Center= -3.5D-09, -1.1D-10, 2.4D-09, r^2= 9.5D-01 + MO Center= -4.1D-11, 7.4D-12, -1.8D-11, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 4.009510 1 Cs px 74 -3.406593 1 Cs px - 79 -2.820259 1 Cs pz 80 -2.702641 1 Cs px - 76 2.396172 1 Cs pz 78 2.385630 1 Cs py - 75 -2.026899 1 Cs py 82 1.901017 1 Cs pz - 81 -1.608053 1 Cs py 83 1.558620 1 Cs px - + 77 4.927756 1 Cs px 74 -4.186761 1 Cs px + 80 -3.321592 1 Cs px 79 2.182693 1 Cs pz + 83 1.915570 1 Cs px 76 -1.854478 1 Cs pz + 82 -1.471261 1 Cs pz 71 1.414343 1 Cs px + 86 -1.045001 1 Cs px 85 0.848480 1 Cs pz + Vector 124 Occ=0.000000D+00 E= 1.722482D+01 - MO Center= -3.3D-11, 1.2D-10, -3.1D-13, r^2= 3.4D-01 + MO Center= -1.0D-12, 1.4D-12, -4.3D-14, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 144 2.421558 1 Cs d -1 143 2.144314 1 Cs d -2 - 139 -2.058124 1 Cs d -1 138 -1.822490 1 Cs d -2 - 145 -1.685817 1 Cs d 0 149 -1.509941 1 Cs d -1 - 140 1.432805 1 Cs d 0 148 -1.337069 1 Cs d -2 - 150 1.051176 1 Cs d 0 146 1.008276 1 Cs d 1 - + 146 3.416009 1 Cs d 1 141 -2.903325 1 Cs d 1 + 151 -2.130023 1 Cs d 1 143 -1.137300 1 Cs d -2 + 145 -1.083003 1 Cs d 0 138 0.966611 1 Cs d -2 + 140 0.920463 1 Cs d 0 156 0.884556 1 Cs d 1 + 136 0.848673 1 Cs d 1 148 0.709153 1 Cs d -2 + Vector 125 Occ=0.000000D+00 E= 1.722482D+01 - MO Center= -8.1D-11, 4.4D-11, 3.8D-11, r^2= 3.4D-01 + MO Center= -7.9D-13, 1.3D-12, -1.5D-13, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 144 2.303984 1 Cs d -1 146 -2.212167 1 Cs d 1 - 139 -1.958196 1 Cs d -1 141 1.880159 1 Cs d 1 - 143 -1.472345 1 Cs d -2 149 -1.436629 1 Cs d -1 - 147 1.390897 1 Cs d 2 151 1.379377 1 Cs d 1 - 138 1.251371 1 Cs d -2 142 -1.182148 1 Cs d 2 - + 145 3.420299 1 Cs d 0 140 -2.906972 1 Cs d 0 + 150 -2.132698 1 Cs d 0 147 -1.265880 1 Cs d 2 + 142 1.075894 1 Cs d 2 155 0.885667 1 Cs d 0 + 135 0.849739 1 Cs d 0 146 0.805323 1 Cs d 1 + 152 0.789329 1 Cs d 2 141 -0.684458 1 Cs d 1 + Vector 126 Occ=0.000000D+00 E= 1.722482D+01 - MO Center= -3.6D-10, 6.4D-10, 5.9D-10, r^2= 3.4D-01 + MO Center= -7.5D-13, 2.2D-12, 2.0D-13, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 145 2.435428 1 Cs d 0 147 2.128776 1 Cs d 2 - 140 -2.069913 1 Cs d 0 143 1.960411 1 Cs d -2 - 142 -1.809284 1 Cs d 2 138 -1.666187 1 Cs d -2 - 150 -1.518590 1 Cs d 0 152 -1.327380 1 Cs d 2 - 148 -1.222397 1 Cs d -2 155 0.630640 1 Cs d 0 - + 147 2.514325 1 Cs d 2 144 -2.233146 1 Cs d -1 + 142 -2.136969 1 Cs d 2 139 1.897990 1 Cs d -1 + 152 -1.567786 1 Cs d 2 149 1.392459 1 Cs d -1 + 143 1.258784 1 Cs d -2 138 -1.069862 1 Cs d -2 + 145 1.006670 1 Cs d 0 140 -0.855587 1 Cs d 0 + Vector 127 Occ=0.000000D+00 E= 1.722482D+01 - MO Center= 3.6D-09, 4.0D-10, 1.1D-09, r^2= 3.4D-01 + MO Center= -9.1D-13, 2.1D-12, -3.2D-13, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 145 2.249614 1 Cs d 0 140 -1.911987 1 Cs d 0 - 144 1.771920 1 Cs d -1 147 -1.688648 1 Cs d 2 - 146 1.542387 1 Cs d 1 139 -1.505986 1 Cs d -1 - 142 1.435211 1 Cs d 2 150 -1.402727 1 Cs d 0 - 141 -1.310901 1 Cs d 1 149 -1.104865 1 Cs d -1 - + 143 3.122242 1 Cs d -2 138 -2.653648 1 Cs d -2 + 148 -1.946847 1 Cs d -2 147 -1.932446 1 Cs d 2 + 142 1.642420 1 Cs d 2 152 1.204960 1 Cs d 2 + 153 0.808487 1 Cs d -2 133 0.775689 1 Cs d -2 + 146 0.776061 1 Cs d 1 141 -0.659588 1 Cs d 1 + Vector 128 Occ=0.000000D+00 E= 1.722482D+01 - MO Center= -1.8D-10, 1.3D-10, 1.2D-10, r^2= 3.4D-01 + MO Center= -9.6D-13, 2.3D-12, -5.1D-13, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 146 2.454606 1 Cs d 1 147 2.236697 1 Cs d 2 - 141 -2.086213 1 Cs d 1 142 -1.901008 1 Cs d 2 - 143 -1.679840 1 Cs d -2 151 -1.530548 1 Cs d 1 - 138 1.427725 1 Cs d -2 152 -1.394673 1 Cs d 2 - 148 1.047449 1 Cs d -2 145 -0.685832 1 Cs d 0 - + 144 3.011924 1 Cs d -1 139 -2.559887 1 Cs d -1 + 149 -1.878059 1 Cs d -1 147 1.618487 1 Cs d 2 + 142 -1.375580 1 Cs d 2 143 1.150258 1 Cs d -2 + 152 -1.009194 1 Cs d 2 146 0.993359 1 Cs d 1 + 138 -0.977624 1 Cs d -2 141 -0.844273 1 Cs d 1 + Vector 129 Occ=0.000000D+00 E= 2.408947D+01 - MO Center= 4.5D-09, -1.3D-08, -4.2D-09, r^2= 3.9D-01 + MO Center= 4.6D-11, -6.6D-11, -2.0D-11, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 16.216090 1 Cs s 23 -14.490030 1 Cs s @@ -1924,119 +1920,119 @@ task dft 25 -4.253193 1 Cs s 20 3.393751 1 Cs s 26 2.223966 1 Cs s 27 -1.281998 1 Cs s 19 -0.739559 1 Cs s 28 0.741951 1 Cs s - + Vector 130 Occ=0.000000D+00 E= 2.451703D+01 - MO Center= 1.1D-09, 1.6D-09, -2.7D-09, r^2= 3.1D-01 + MO Center= 7.5D-12, 8.0D-12, -2.9D-12, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.994985 1 Cs pz 76 -6.689562 1 Cs pz - 79 3.951825 1 Cs pz 70 -3.812443 1 Cs pz - 72 -3.655408 1 Cs py 75 3.495802 1 Cs py - 78 -2.065127 1 Cs py 69 1.992289 1 Cs py - 82 -1.761371 1 Cs pz 81 0.920449 1 Cs py - + 72 5.532747 1 Cs py 75 -5.291170 1 Cs py + 71 5.246606 1 Cs px 74 -5.017523 1 Cs px + 78 3.125732 1 Cs py 69 -3.015486 1 Cs py + 77 2.964077 1 Cs px 68 -2.859532 1 Cs px + 73 -2.039355 1 Cs pz 76 1.950310 1 Cs pz + Vector 131 Occ=0.000000D+00 E= 2.451703D+01 - MO Center= 1.2D-09, 1.2D-08, 6.3D-09, r^2= 3.1D-01 + MO Center= -4.5D-11, 3.3D-11, -2.6D-11, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 6.955630 1 Cs py 75 -6.651926 1 Cs py - 78 3.929592 1 Cs py 69 -3.790993 1 Cs py - 73 3.643200 1 Cs pz 76 -3.484126 1 Cs pz - 79 2.058230 1 Cs pz 70 -1.985635 1 Cs pz - 81 -1.751461 1 Cs py 82 -0.917375 1 Cs pz - + 71 5.755430 1 Cs px 74 -5.504130 1 Cs px + 72 -4.211155 1 Cs py 75 4.027283 1 Cs py + 73 3.382060 1 Cs pz 77 3.251537 1 Cs px + 76 -3.234389 1 Cs pz 68 -3.136854 1 Cs px + 78 -2.379097 1 Cs py 69 2.295185 1 Cs py + Vector 132 Occ=0.000000D+00 E= 2.451703D+01 - MO Center= -6.8D-09, 8.0D-10, 3.2D-10, r^2= 3.1D-01 + MO Center= -9.3D-12, 2.7D-11, 4.9D-11, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 7.851649 1 Cs px 74 -7.508821 1 Cs px - 77 4.435799 1 Cs px 68 -4.279346 1 Cs px - 80 -1.977083 1 Cs px 83 1.008835 1 Cs px - 65 0.908803 1 Cs px 72 -0.744535 1 Cs py - 75 0.712026 1 Cs py 86 -0.545262 1 Cs px - + 73 6.833728 1 Cs pz 76 -6.535346 1 Cs pz + 79 3.860723 1 Cs pz 70 -3.724553 1 Cs pz + 72 3.735240 1 Cs py 75 -3.572148 1 Cs py + 78 2.110229 1 Cs py 69 -2.035800 1 Cs py + 82 -1.720765 1 Cs pz 71 -1.282685 1 Cs px + Vector 133 Occ=0.000000D+00 E= 4.834754D+01 - MO Center= -8.1D-14, 6.8D-12, 5.4D-12, r^2= 1.3D-01 + MO Center= -7.6D-14, 2.1D-13, -2.9D-14, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 140 -2.468517 1 Cs d 0 135 2.422595 1 Cs d 0 - 141 1.981075 1 Cs d 1 136 -1.944221 1 Cs d 1 - 142 -1.813694 1 Cs d 2 137 1.779953 1 Cs d 2 - 139 -1.574845 1 Cs d -1 145 1.578769 1 Cs d 0 - 134 1.545548 1 Cs d -1 138 1.549954 1 Cs d -2 - + 139 -3.647570 1 Cs d -1 134 3.579712 1 Cs d -1 + 144 2.332846 1 Cs d -1 142 -1.785029 1 Cs d 2 + 137 1.751821 1 Cs d 2 129 -1.554987 1 Cs d -1 + 138 1.138745 1 Cs d -2 147 1.141636 1 Cs d 2 + 133 -1.117561 1 Cs d -2 149 -1.105905 1 Cs d -1 + Vector 134 Occ=0.000000D+00 E= 4.834754D+01 - MO Center= -3.5D-12, 1.6D-11, 5.5D-12, r^2= 1.3D-01 + MO Center= -7.1D-14, 1.6D-13, 2.2D-14, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 138 -3.817205 1 Cs d -2 133 3.746192 1 Cs d -2 - 143 2.441338 1 Cs d -2 128 -1.627304 1 Cs d -2 - 139 -1.583981 1 Cs d -1 134 1.554513 1 Cs d -1 - 148 -1.157337 1 Cs d -2 144 1.013054 1 Cs d -1 - 140 -0.963782 1 Cs d 0 135 0.945852 1 Cs d 0 - + 141 -2.625935 1 Cs d 1 136 2.577083 1 Cs d 1 + 138 2.368301 1 Cs d -2 133 -2.324242 1 Cs d -2 + 139 1.890947 1 Cs d -1 134 -1.855769 1 Cs d -1 + 146 1.679447 1 Cs d 1 143 -1.514675 1 Cs d -2 + 142 -1.429886 1 Cs d 2 137 1.403285 1 Cs d 2 + Vector 135 Occ=0.000000D+00 E= 4.834754D+01 - MO Center= -1.5D-12, -1.8D-10, 3.3D-10, r^2= 1.3D-01 + MO Center= -1.1D-13, 2.0D-13, -7.3D-15, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 139 -2.916314 1 Cs d -1 134 2.862061 1 Cs d -1 - 140 2.392981 1 Cs d 0 135 -2.348463 1 Cs d 0 - 144 1.865163 1 Cs d -1 142 -1.528150 1 Cs d 2 - 145 -1.530459 1 Cs d 0 137 1.499721 1 Cs d 2 - 129 -1.243247 1 Cs d -1 141 -1.155628 1 Cs d 1 - + 142 -3.450723 1 Cs d 2 137 3.386528 1 Cs d 2 + 147 2.206951 1 Cs d 2 141 2.056474 1 Cs d 1 + 136 -2.018216 1 Cs d 1 132 -1.471070 1 Cs d 2 + 146 -1.315242 1 Cs d 1 139 1.137542 1 Cs d -1 + 134 -1.116380 1 Cs d -1 152 -1.046224 1 Cs d 2 + Vector 136 Occ=0.000000D+00 E= 4.834754D+01 - MO Center= 1.1D-12, 1.6D-11, 1.4D-11, r^2= 1.3D-01 + MO Center= -5.8D-14, 1.3D-13, -2.4D-14, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 142 -3.063918 1 Cs d 2 137 3.006919 1 Cs d 2 - 139 2.052836 1 Cs d -1 134 -2.014646 1 Cs d -1 - 147 1.959565 1 Cs d 2 140 1.394573 1 Cs d 0 - 135 -1.368629 1 Cs d 0 141 1.313895 1 Cs d 1 - 144 -1.312915 1 Cs d -1 132 -1.306172 1 Cs d 2 - + 140 -4.111787 1 Cs d 0 135 4.035294 1 Cs d 0 + 145 2.629742 1 Cs d 0 130 -1.752887 1 Cs d 0 + 150 -1.246651 1 Cs d 0 138 0.944639 1 Cs d -2 + 133 -0.927066 1 Cs d -2 142 0.608894 1 Cs d 2 + 143 -0.604155 1 Cs d -2 137 -0.597567 1 Cs d 2 + Vector 137 Occ=0.000000D+00 E= 4.834754D+01 - MO Center= -8.3D-11, 1.5D-11, 7.3D-11, r^2= 1.3D-01 + MO Center= -1.1D-13, 1.8D-13, -4.0D-14, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 141 -3.322685 1 Cs d 1 136 3.260871 1 Cs d 1 - 146 2.125062 1 Cs d 1 140 -1.869913 1 Cs d 0 - 135 1.835126 1 Cs d 0 142 -1.777675 1 Cs d 2 - 137 1.744605 1 Cs d 2 131 -1.416486 1 Cs d 1 - 145 1.195925 1 Cs d 0 147 1.136933 1 Cs d 2 - + 138 -3.157800 1 Cs d -2 133 3.099054 1 Cs d -2 + 141 -2.578005 1 Cs d 1 136 2.530046 1 Cs d 1 + 143 2.019608 1 Cs d -2 146 1.648794 1 Cs d 1 + 128 -1.346195 1 Cs d -2 131 -1.099024 1 Cs d 1 + 148 -0.957412 1 Cs d -2 140 -0.936141 1 Cs d 0 + Vector 138 Occ=0.000000D+00 E= 7.404147D+01 - MO Center= -2.9D-11, 1.5D-10, -2.3D-10, r^2= 1.1D-01 + MO Center= 3.3D-13, 3.4D-13, -1.8D-13, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 8.223175 1 Cs pz 73 -7.105775 1 Cs pz - 67 -5.527828 1 Cs pz 69 -5.361211 1 Cs py - 72 4.632707 1 Cs py 76 4.290561 1 Cs pz - 66 3.603943 1 Cs py 75 -2.797290 1 Cs py - 79 -2.037761 1 Cs pz 64 1.678467 1 Cs pz - + 68 6.548636 1 Cs px 69 6.529307 1 Cs py + 71 -5.658780 1 Cs px 72 -5.642077 1 Cs py + 65 -4.402160 1 Cs px 66 -4.389167 1 Cs py + 70 -3.565421 1 Cs pz 74 3.416846 1 Cs px + 75 3.406761 1 Cs py 73 3.080937 1 Cs pz + Vector 139 Occ=0.000000D+00 E= 7.404147D+01 - MO Center= -2.1D-11, 3.9D-12, -1.1D-11, r^2= 1.1D-01 + MO Center= 8.1D-13, -4.7D-13, 6.1D-13, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 8.330457 1 Cs py 72 -7.198479 1 Cs py - 66 -5.599946 1 Cs py 70 5.227021 1 Cs pz - 73 -4.516751 1 Cs pz 75 4.346537 1 Cs py - 67 -3.513737 1 Cs pz 76 2.727274 1 Cs pz - 78 -2.064346 1 Cs py 63 1.700365 1 Cs py - + 68 7.172042 1 Cs px 71 -6.197475 1 Cs px + 70 5.336621 1 Cs pz 65 -4.821230 1 Cs px + 73 -4.611459 1 Cs pz 69 -4.279136 1 Cs py + 74 3.742117 1 Cs px 72 3.697668 1 Cs py + 67 -3.587413 1 Cs pz 66 2.876544 1 Cs py + Vector 140 Occ=0.000000D+00 E= 7.404147D+01 - MO Center= -3.0D-10, -3.6D-11, 9.6D-11, r^2= 1.1D-01 + MO Center= 4.5D-13, -1.4D-12, -1.7D-12, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 9.739237 1 Cs px 71 -8.415828 1 Cs px - 65 -6.546963 1 Cs px 74 5.081589 1 Cs px - 77 -2.413452 1 Cs px 62 1.987917 1 Cs px - 70 -1.812834 1 Cs pz 73 1.566498 1 Cs pz - 67 1.218633 1 Cs pz 80 0.999168 1 Cs px - + 70 7.552282 1 Cs pz 73 -6.526046 1 Cs pz + 69 6.106215 1 Cs py 72 -5.276477 1 Cs py + 67 -5.076836 1 Cs pz 66 -4.104753 1 Cs py + 76 3.940513 1 Cs pz 75 3.186007 1 Cs py + 68 -1.976333 1 Cs px 79 -1.871509 1 Cs pz + Vector 141 Occ=0.000000D+00 E= 8.361983D+01 - MO Center= 6.9D-10, 5.9D-11, -1.6D-10, r^2= 1.2D-01 + MO Center= -1.9D-12, 1.9D-12, 1.5D-12, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 19.002458 1 Cs s 20 -15.744598 1 Cs s @@ -2044,89 +2040,89 @@ task dft 19 7.210207 1 Cs s 24 -4.609889 1 Cs s 25 2.116244 1 Cs s 18 -1.505478 1 Cs s 26 -1.106344 1 Cs s 27 0.643943 1 Cs s - + Vector 142 Occ=0.000000D+00 E= 1.270861D+02 - MO Center= 1.5D-12, 2.7D-12, 2.0D-12, r^2= 5.3D-02 + MO Center= -1.2D-14, 2.0D-14, -2.8D-15, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 3.684569 1 Cs d -1 134 -3.507507 1 Cs d -1 - 139 2.309542 1 Cs d -1 128 2.105252 1 Cs d -2 - 133 -2.004085 1 Cs d -2 124 -1.976041 1 Cs d -1 - 130 -1.349950 1 Cs d 0 138 1.319604 1 Cs d -2 - 135 1.285079 1 Cs d 0 144 -1.230883 1 Cs d -1 - + 128 2.994900 1 Cs d -2 133 -2.850981 1 Cs d -2 + 130 2.512768 1 Cs d 0 135 -2.392017 1 Cs d 0 + 138 1.877248 1 Cs d -2 131 -1.617055 1 Cs d 1 + 123 -1.606171 1 Cs d -2 140 1.575040 1 Cs d 0 + 136 1.539348 1 Cs d 1 129 -1.433477 1 Cs d -1 + Vector 143 Occ=0.000000D+00 E= 1.270861D+02 - MO Center= 1.7D-10, -3.5D-10, 1.5D-10, r^2= 5.3D-02 + MO Center= -5.3D-15, 1.6D-14, -5.1D-15, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 3.578893 1 Cs d -2 133 -3.406910 1 Cs d -2 - 138 2.243303 1 Cs d -2 123 -1.919367 1 Cs d -2 - 131 1.889850 1 Cs d 1 136 -1.799033 1 Cs d 1 - 129 -1.540066 1 Cs d -1 134 1.466058 1 Cs d -1 - 143 -1.195581 1 Cs d -2 141 1.184586 1 Cs d 1 - + 129 3.112533 1 Cs d -1 134 -2.962961 1 Cs d -1 + 131 -2.722030 1 Cs d 1 136 2.591223 1 Cs d 1 + 139 1.950982 1 Cs d -1 141 -1.706209 1 Cs d 1 + 124 -1.669258 1 Cs d -1 126 1.459830 1 Cs d 1 + 132 1.386424 1 Cs d 2 137 -1.319800 1 Cs d 2 + Vector 144 Occ=0.000000D+00 E= 1.270861D+02 - MO Center= 9.5D-14, 1.3D-12, 2.2D-12, r^2= 5.3D-02 + MO Center= -7.0D-15, 2.1D-14, 2.5D-15, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 130 3.472063 1 Cs d 0 135 -3.305214 1 Cs d 0 - 131 -2.408579 1 Cs d 1 136 2.292835 1 Cs d 1 - 140 2.176341 1 Cs d 0 125 -1.862074 1 Cs d 0 - 141 -1.509733 1 Cs d 1 126 1.291725 1 Cs d 1 - 128 1.263349 1 Cs d -2 133 -1.202638 1 Cs d -2 - + 132 3.976485 1 Cs d 2 137 -3.785395 1 Cs d 2 + 142 2.492520 1 Cs d 2 127 -2.132596 1 Cs d 2 + 129 -1.757389 1 Cs d -1 134 1.672938 1 Cs d -1 + 147 -1.328402 1 Cs d 2 139 -1.101557 1 Cs d -1 + 124 0.942491 1 Cs d -1 128 -0.914607 1 Cs d -2 + Vector 145 Occ=0.000000D+00 E= 1.270861D+02 - MO Center= -1.8D-12, 4.2D-12, 5.3D-12, r^2= 5.3D-02 + MO Center= -1.2D-14, 1.9D-14, -2.2D-15, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 2.641500 1 Cs d 2 137 -2.514563 1 Cs d 2 - 130 -2.199046 1 Cs d 0 135 2.093371 1 Cs d 0 - 129 -2.019308 1 Cs d -1 134 1.922270 1 Cs d -1 - 131 -1.746173 1 Cs d 1 136 1.662261 1 Cs d 1 - 142 1.655731 1 Cs d 2 127 -1.416642 1 Cs d 2 - + 131 3.152992 1 Cs d 1 136 -3.001476 1 Cs d 1 + 129 2.158795 1 Cs d -1 134 -2.055055 1 Cs d -1 + 141 1.976342 1 Cs d 1 126 -1.690956 1 Cs d 1 + 132 1.416938 1 Cs d 2 130 1.386014 1 Cs d 0 + 137 -1.348848 1 Cs d 2 139 1.353165 1 Cs d -1 + Vector 146 Occ=0.000000D+00 E= 1.270861D+02 - MO Center= 2.6D-10, 5.5D-11, -2.5D-10, r^2= 5.3D-02 + MO Center= -3.4D-15, 1.6D-14, -2.3D-15, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 3.297736 1 Cs d 2 137 -3.139264 1 Cs d 2 - 131 2.770959 1 Cs d 1 136 -2.637801 1 Cs d 1 - 142 2.067070 1 Cs d 2 127 -1.768582 1 Cs d 2 - 141 1.736878 1 Cs d 1 126 -1.486071 1 Cs d 1 - 130 1.182131 1 Cs d 0 135 -1.125324 1 Cs d 0 - + 130 3.314931 1 Cs d 0 135 -3.155632 1 Cs d 0 + 128 -2.831079 1 Cs d -2 133 2.695032 1 Cs d -2 + 140 2.077848 1 Cs d 0 125 -1.777804 1 Cs d 0 + 138 -1.774562 1 Cs d -2 123 1.518313 1 Cs d -2 + 145 -1.107400 1 Cs d 0 143 0.945763 1 Cs d -2 + Vector 147 Occ=0.000000D+00 E= 2.059260D+02 - MO Center= -4.4D-12, 5.7D-12, -4.2D-12, r^2= 4.1D-02 + MO Center= -3.8D-14, -1.5D-14, -9.0D-15, r^2= 4.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 7.604248 1 Cs pz 70 -6.494971 1 Cs pz - 64 -6.046521 1 Cs pz 66 -5.960865 1 Cs py - 69 5.091318 1 Cs py 63 4.739785 1 Cs py - 73 4.187922 1 Cs pz 72 -3.282855 1 Cs py - 61 2.489169 1 Cs pz 76 -2.226668 1 Cs pz - + 65 8.381163 1 Cs px 68 -7.158552 1 Cs px + 62 -6.664286 1 Cs px 71 4.615796 1 Cs px + 66 4.225817 1 Cs py 69 -3.609372 1 Cs py + 63 -3.360161 1 Cs py 59 2.743484 1 Cs px + 67 2.520834 1 Cs pz 74 -2.454164 1 Cs px + Vector 148 Occ=0.000000D+00 E= 2.059260D+02 - MO Center= -2.2D-12, 2.1D-12, 3.3D-13, r^2= 4.1D-02 + MO Center= -2.2D-16, -1.1D-14, -8.4D-16, r^2= 4.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 7.661740 1 Cs py 69 -6.544076 1 Cs py - 63 -6.092236 1 Cs py 67 5.812400 1 Cs pz - 70 -4.964511 1 Cs pz 64 -4.621733 1 Cs pz - 72 4.219585 1 Cs py 73 3.201090 1 Cs pz - 60 2.507989 1 Cs py 75 -2.243503 1 Cs py - + 66 8.644537 1 Cs py 69 -7.383507 1 Cs py + 63 -6.873708 1 Cs py 72 4.760845 1 Cs py + 65 -4.434457 1 Cs px 68 3.787576 1 Cs px + 62 3.526061 1 Cs px 60 2.829697 1 Cs py + 75 -2.531285 1 Cs py 71 -2.442209 1 Cs px + Vector 149 Occ=0.000000D+00 E= 2.059260D+02 - MO Center= -3.1D-10, 3.7D-10, 8.9D-12, r^2= 4.1D-02 + MO Center= 1.5D-14, 8.3D-15, -5.0D-14, r^2= 4.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 9.559641 1 Cs px 68 -8.165119 1 Cs px - 62 -7.601353 1 Cs px 71 5.264824 1 Cs px - 59 3.129246 1 Cs px 74 -2.799245 1 Cs px - 67 -1.687438 1 Cs pz 70 1.441281 1 Cs pz - 64 1.341767 1 Cs pz 77 1.288603 1 Cs px - + 67 9.382848 1 Cs pz 70 -8.014116 1 Cs pz + 64 -7.460776 1 Cs pz 73 5.167459 1 Cs pz + 61 3.071375 1 Cs pz 76 -2.747476 1 Cs pz + 65 -2.132540 1 Cs px 68 1.821454 1 Cs px + 62 1.695690 1 Cs px 66 -1.367650 1 Cs py + Vector 150 Occ=0.000000D+00 E= 2.678346D+02 - MO Center= -4.4D-12, 3.0D-12, -7.0D-14, r^2= 3.9D-02 + MO Center= -3.6D-14, 9.8D-14, 9.0D-14, r^2= 3.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -17.605377 1 Cs s 19 16.751867 1 Cs s @@ -2134,139 +2130,139 @@ task dft 22 -8.744467 1 Cs s 23 4.852669 1 Cs s 17 2.789016 1 Cs s 24 -2.381780 1 Cs s 25 1.100043 1 Cs s 16 -0.600705 1 Cs s - + Vector 151 Occ=0.000000D+00 E= 3.201301D+02 - MO Center= 2.9D-12, -5.2D-12, 7.3D-12, r^2= 2.1D-02 + MO Center= -4.7D-16, 1.7D-15, 6.3D-17, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 4.008989 1 Cs d -1 129 -3.640486 1 Cs d -1 - 119 -2.493910 1 Cs d -1 134 2.501476 1 Cs d -1 - 139 -1.459983 1 Cs d -1 123 1.304904 1 Cs d -2 - 128 -1.184958 1 Cs d -2 118 -0.811754 1 Cs d -2 - 133 0.814217 1 Cs d -2 126 0.808454 1 Cs d 1 - + 123 3.669795 1 Cs d -2 128 -3.332471 1 Cs d -2 + 118 -2.282904 1 Cs d -2 133 2.289831 1 Cs d -2 + 124 1.491816 1 Cs d -1 127 1.415692 1 Cs d 2 + 129 -1.354689 1 Cs d -1 138 -1.336457 1 Cs d -2 + 132 -1.285563 1 Cs d 2 119 -0.928028 1 Cs d -1 + Vector 152 Occ=0.000000D+00 E= 3.201301D+02 - MO Center= -2.5D-11, 6.9D-11, -3.6D-11, r^2= 2.1D-02 + MO Center= -1.2D-15, 1.9D-15, 4.2D-16, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 3.360480 1 Cs d -2 128 -3.051587 1 Cs d -2 - 118 -2.090486 1 Cs d -2 133 2.096828 1 Cs d -2 - 126 1.934007 1 Cs d 1 131 -1.756235 1 Cs d 1 - 124 -1.523128 1 Cs d -1 129 1.383123 1 Cs d -1 - 138 -1.223811 1 Cs d -2 121 -1.203106 1 Cs d 1 - + 126 2.840743 1 Cs d 1 131 -2.579625 1 Cs d 1 + 127 -2.203907 1 Cs d 2 132 2.001326 1 Cs d 2 + 125 1.945887 1 Cs d 0 121 -1.767168 1 Cs d 1 + 130 -1.767022 1 Cs d 0 136 1.772530 1 Cs d 1 + 122 1.371005 1 Cs d 2 137 -1.375165 1 Cs d 2 + Vector 153 Occ=0.000000D+00 E= 3.201301D+02 - MO Center= -2.0D-13, 3.6D-13, 1.1D-13, r^2= 2.1D-02 + MO Center= -7.8D-16, 3.7D-15, -8.3D-16, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 3.403631 1 Cs d 0 130 -3.090772 1 Cs d 0 - 120 -2.117329 1 Cs d 0 135 2.123753 1 Cs d 0 - 126 -2.071175 1 Cs d 1 131 1.880794 1 Cs d 1 - 123 1.359054 1 Cs d -2 121 1.288435 1 Cs d 1 - 136 -1.292345 1 Cs d 1 128 -1.234131 1 Cs d -2 - + 124 2.838475 1 Cs d -1 125 -2.593169 1 Cs d 0 + 129 -2.577564 1 Cs d -1 130 2.354807 1 Cs d 0 + 127 -1.900685 1 Cs d 2 119 -1.765757 1 Cs d -1 + 134 1.771114 1 Cs d -1 132 1.725975 1 Cs d 2 + 120 1.613157 1 Cs d 0 135 -1.618052 1 Cs d 0 + Vector 154 Occ=0.000000D+00 E= 3.201301D+02 - MO Center= -1.4D-11, 4.7D-13, -2.4D-11, r^2= 2.1D-02 + MO Center= -1.1D-15, 1.6D-15, -4.0D-16, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 2.444479 1 Cs d 0 127 -2.398300 1 Cs d 2 - 130 -2.219784 1 Cs d 0 132 2.177850 1 Cs d 2 - 126 1.836672 1 Cs d 1 123 -1.825658 1 Cs d -2 - 131 -1.667846 1 Cs d 1 128 1.657845 1 Cs d -2 - 120 -1.520660 1 Cs d 0 135 1.525274 1 Cs d 0 - + 126 2.965420 1 Cs d 1 131 -2.692841 1 Cs d 1 + 125 -2.221727 1 Cs d 0 130 2.017508 1 Cs d 0 + 127 1.983746 1 Cs d 2 121 -1.844727 1 Cs d 1 + 136 1.850324 1 Cs d 1 132 -1.801401 1 Cs d 2 + 120 1.382091 1 Cs d 0 135 -1.386284 1 Cs d 0 + Vector 155 Occ=0.000000D+00 E= 3.201301D+02 - MO Center= -4.8D-11, 1.5D-11, 4.3D-11, r^2= 2.1D-02 + MO Center= -3.6D-16, 2.5D-15, -6.9D-16, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 3.295227 1 Cs d 2 132 -2.992333 1 Cs d 2 - 126 2.533365 1 Cs d 1 131 -2.300500 1 Cs d 1 - 122 -2.049893 1 Cs d 2 137 2.056113 1 Cs d 2 - 121 -1.575954 1 Cs d 1 136 1.580736 1 Cs d 1 - 142 -1.200047 1 Cs d 2 125 0.934335 1 Cs d 0 - + 124 2.729943 1 Cs d -1 129 -2.479009 1 Cs d -1 + 127 2.016385 1 Cs d 2 132 -1.831040 1 Cs d 2 + 123 -1.764929 1 Cs d -2 125 1.728724 1 Cs d 0 + 119 -1.698241 1 Cs d -1 134 1.703394 1 Cs d -1 + 128 1.602698 1 Cs d -2 130 -1.569821 1 Cs d 0 + Vector 156 Occ=0.000000D+00 E= 5.384164D+02 - MO Center= -2.4D-11, 6.3D-11, -6.9D-11, r^2= 1.6D-02 + MO Center= -8.4D-15, -1.1D-16, 1.4D-15, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 6.508052 1 Cs pz 61 -5.816824 1 Cs pz - 63 -5.652064 1 Cs py 67 -5.312178 1 Cs pz - 60 5.051751 1 Cs py 66 4.613480 1 Cs py - 70 3.732367 1 Cs pz 69 -3.241458 1 Cs py - 58 2.765867 1 Cs pz 57 -2.402079 1 Cs py - + 62 8.064335 1 Cs px 59 -7.207812 1 Cs px + 65 -6.582489 1 Cs px 68 4.624895 1 Cs px + 56 3.427274 1 Cs px 64 -3.069479 1 Cs pz + 71 -2.785953 1 Cs px 61 2.743466 1 Cs pz + 67 2.505453 1 Cs pz 70 -1.760346 1 Cs pz + Vector 157 Occ=0.000000D+00 E= 5.384164D+02 - MO Center= -1.2D-13, 2.6D-13, 5.6D-14, r^2= 1.6D-02 + MO Center= -2.3D-15, 7.4D-15, -2.7D-16, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 6.423787 1 Cs py 60 -5.741508 1 Cs py - 64 5.400296 1 Cs pz 66 -5.243397 1 Cs py - 61 -4.826724 1 Cs pz 67 -4.407976 1 Cs pz - 69 3.684041 1 Cs py 70 3.097069 1 Cs pz - 57 2.730055 1 Cs py 58 2.295080 1 Cs pz - + 63 8.554942 1 Cs py 60 -7.646311 1 Cs py + 66 -6.982946 1 Cs py 69 4.906258 1 Cs py + 57 3.635778 1 Cs py 72 -2.955441 1 Cs py + 75 1.552963 1 Cs py 64 -0.909344 1 Cs pz + 61 0.812762 1 Cs pz 62 -0.780185 1 Cs px + Vector 158 Occ=0.000000D+00 E= 5.384164D+02 - MO Center= 2.2D-12, -4.1D-12, 1.5D-12, r^2= 1.6D-02 + MO Center= 3.3D-15, -1.2D-15, 2.2D-15, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 8.372944 1 Cs px 59 -7.483643 1 Cs px - 65 -6.834390 1 Cs px 68 4.801882 1 Cs px - 56 3.558430 1 Cs px 71 -2.892566 1 Cs px - 64 -1.762011 1 Cs pz 61 1.574866 1 Cs pz - 74 1.519925 1 Cs px 67 1.438236 1 Cs pz - + 64 8.023342 1 Cs pz 61 -7.171173 1 Cs pz + 67 -6.549029 1 Cs pz 70 4.601386 1 Cs pz + 58 3.409852 1 Cs pz 62 2.996738 1 Cs px + 73 -2.771791 1 Cs pz 59 -2.678451 1 Cs px + 65 -2.446078 1 Cs px 68 1.718629 1 Cs px + Vector 159 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= 2.0D-11, -5.1D-11, 4.6D-11, r^2= 8.6D-03 + MO Center= 7.3D-17, 1.8D-16, -1.0D-16, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 3.292095 1 Cs d -1 124 -2.871117 1 Cs d -1 - 114 -2.285774 1 Cs d -1 129 2.022967 1 Cs d -1 - 118 1.445623 1 Cs d -2 134 -1.284352 1 Cs d -1 - 123 -1.260763 1 Cs d -2 122 1.033175 1 Cs d 2 - 113 -1.003728 1 Cs d -2 127 -0.901058 1 Cs d 2 - + 120 2.547003 1 Cs d 0 125 -2.221303 1 Cs d 0 + 122 2.017552 1 Cs d 2 115 -1.768440 1 Cs d 0 + 127 -1.759557 1 Cs d 2 118 -1.748474 1 Cs d -2 + 130 1.565113 1 Cs d 0 123 1.524887 1 Cs d -2 + 117 -1.400831 1 Cs d 2 132 1.239770 1 Cs d 2 + Vector 160 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= -1.1D-13, -3.3D-13, 1.7D-13, r^2= 8.6D-03 + MO Center= -1.2D-16, 2.4D-16, -5.3D-17, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 3.093084 1 Cs d -2 123 -2.697554 1 Cs d -2 - 113 -2.147596 1 Cs d -2 128 1.900675 1 Cs d -2 - 121 1.585457 1 Cs d 1 126 -1.382716 1 Cs d 1 - 119 -1.263786 1 Cs d -1 133 -1.206711 1 Cs d -2 - 116 -1.100818 1 Cs d 1 124 1.102179 1 Cs d -1 - + 119 2.991883 1 Cs d -1 124 -2.609294 1 Cs d -1 + 114 -2.077330 1 Cs d -1 121 2.055053 1 Cs d 1 + 129 1.838488 1 Cs d -1 126 -1.792262 1 Cs d 1 + 116 -1.426868 1 Cs d 1 131 1.262814 1 Cs d 1 + 134 -1.167230 1 Cs d -1 120 -0.834005 1 Cs d 0 + Vector 161 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= -1.9D-12, 1.5D-12, 5.1D-13, r^2= 8.6D-03 + MO Center= -1.3D-16, 5.6D-16, -5.4D-16, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 120 3.066517 1 Cs d 0 125 -2.674384 1 Cs d 0 - 115 -2.129150 1 Cs d 0 121 -1.883795 1 Cs d 1 - 130 1.884350 1 Cs d 0 126 1.642903 1 Cs d 1 - 116 1.307960 1 Cs d 1 135 -1.196347 1 Cs d 0 - 131 -1.157577 1 Cs d 1 118 1.112189 1 Cs d -2 - + 118 2.892899 1 Cs d -2 123 -2.522968 1 Cs d -2 + 120 2.121722 1 Cs d 0 113 -2.008603 1 Cs d -2 + 125 -1.850406 1 Cs d 0 128 1.777664 1 Cs d -2 + 115 -1.473158 1 Cs d 0 130 1.303782 1 Cs d 0 + 121 1.241905 1 Cs d 1 133 -1.128613 1 Cs d -2 + Vector 162 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= -1.5D-13, 6.4D-15, -2.4D-17, r^2= 8.6D-03 + MO Center= -1.2D-16, 4.4D-16, 3.9D-16, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 2.014211 1 Cs d 1 120 1.959573 1 Cs d 0 - 122 -1.954632 1 Cs d 2 126 -1.756643 1 Cs d 1 - 125 -1.708991 1 Cs d 0 127 1.704682 1 Cs d 2 - 116 -1.398511 1 Cs d 1 115 -1.360574 1 Cs d 0 - 117 1.357144 1 Cs d 2 131 1.237717 1 Cs d 1 - + 121 2.636666 1 Cs d 1 126 -2.299501 1 Cs d 1 + 122 1.939656 1 Cs d 2 116 -1.830695 1 Cs d 1 + 119 -1.737497 1 Cs d -1 127 -1.691622 1 Cs d 2 + 131 1.620211 1 Cs d 1 124 1.515313 1 Cs d -1 + 117 -1.346746 1 Cs d 2 114 1.206382 1 Cs d -1 + Vector 163 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= 3.0D-13, 7.5D-14, -2.0D-13, r^2= 8.6D-03 + MO Center= -3.1D-16, 9.1D-17, -1.1D-16, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 122 2.913997 1 Cs d 2 127 -2.541368 1 Cs d 2 - 121 2.052105 1 Cs d 1 117 -2.023252 1 Cs d 2 - 126 -1.789691 1 Cs d 1 132 1.790628 1 Cs d 2 - 116 -1.424821 1 Cs d 1 131 1.261002 1 Cs d 1 - 137 -1.136844 1 Cs d 2 120 0.960641 1 Cs d 0 - + 122 2.519589 1 Cs d 2 127 -2.197395 1 Cs d 2 + 117 -1.749406 1 Cs d 2 118 1.637528 1 Cs d -2 + 132 1.548267 1 Cs d 2 120 -1.454411 1 Cs d 0 + 123 -1.428129 1 Cs d -2 121 -1.314977 1 Cs d 1 + 119 1.277255 1 Cs d -1 125 1.268427 1 Cs d 0 + Vector 164 Occ=0.000000D+00 E= 8.081391D+02 - MO Center= -7.1D-13, -6.6D-14, -1.1D-13, r^2= 1.3D-02 + MO Center= 2.6D-15, -3.4D-15, -4.9D-16, r^2= 1.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 14.733798 1 Cs s 19 -14.161446 1 Cs s @@ -2274,89 +2270,89 @@ task dft 21 -7.592923 1 Cs s 22 4.663137 1 Cs s 16 3.906575 1 Cs s 23 -2.584041 1 Cs s 24 1.278386 1 Cs s 15 -0.700181 1 Cs s - + Vector 165 Occ=0.000000D+00 E= 1.354988D+03 - MO Center= -7.6D-15, -4.1D-14, 1.0D-14, r^2= 6.1D-03 + MO Center= 5.3D-16, 6.6D-18, 8.2D-17, r^2= 6.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 5.049707 1 Cs pz 60 -4.830900 1 Cs py - 58 -4.691290 1 Cs pz 57 4.488014 1 Cs py - 64 -4.075258 1 Cs pz 63 3.898675 1 Cs py - 67 2.903026 1 Cs pz 66 -2.777236 1 Cs py - 55 2.486022 1 Cs pz 54 -2.378301 1 Cs py - + 60 -5.633146 1 Cs py 57 5.233319 1 Cs py + 63 4.546111 1 Cs py 59 -4.257644 1 Cs px + 56 3.955447 1 Cs px 62 3.436041 1 Cs px + 66 -3.238440 1 Cs py 54 -2.773255 1 Cs py + 65 -2.447677 1 Cs px 69 2.194333 1 Cs py + Vector 166 Occ=0.000000D+00 E= 1.354988D+03 - MO Center= -1.7D-14, -3.6D-14, -7.4D-14, r^2= 6.1D-03 + MO Center= -1.7D-15, -5.7D-16, 1.6D-16, r^2= 6.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -5.260908 1 Cs py 57 4.887502 1 Cs py - 61 -4.264430 1 Cs pz 63 4.245704 1 Cs py - 58 3.961751 1 Cs pz 64 3.441518 1 Cs pz - 66 -3.024444 1 Cs py 54 -2.589998 1 Cs py - 67 -2.451579 1 Cs pz 59 -2.375572 1 Cs px - + 59 -5.459748 1 Cs px 56 5.072228 1 Cs px + 60 4.444262 1 Cs py 62 4.406173 1 Cs px + 57 -4.128819 1 Cs py 63 -3.586647 1 Cs py + 65 -3.138755 1 Cs px 53 -2.687889 1 Cs px + 66 2.554962 1 Cs py 54 2.187955 1 Cs py + Vector 167 Occ=0.000000D+00 E= 1.354988D+03 - MO Center= 1.6D-12, 2.7D-13, -1.1D-12, r^2= 6.1D-03 + MO Center= 6.1D-16, -7.9D-16, -3.1D-16, r^2= 6.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 -6.572198 1 Cs px 56 6.105719 1 Cs px - 62 5.303952 1 Cs px 65 -3.778291 1 Cs px - 53 -3.235559 1 Cs px 61 2.796599 1 Cs pz - 58 -2.598103 1 Cs pz 68 2.560130 1 Cs px - 64 -2.256936 1 Cs pz 67 1.607737 1 Cs pz - + 61 -6.922017 1 Cs pz 58 6.430709 1 Cs pz + 64 5.586266 1 Cs pz 67 -3.979399 1 Cs pz + 55 -3.407779 1 Cs pz 70 2.696399 1 Cs pz + 59 1.889309 1 Cs px 56 -1.755210 1 Cs px + 73 -1.623054 1 Cs pz 62 -1.524726 1 Cs px + Vector 168 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= -1.2D-14, 2.2D-14, -2.2D-14, r^2= 3.5D-03 + MO Center= 3.7D-16, 3.6D-16, -1.2D-16, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 2.730302 1 Cs d -1 119 -2.272918 1 Cs d -1 - 109 -2.101963 1 Cs d -1 124 1.623622 1 Cs d -1 - 117 1.198414 1 Cs d 2 113 1.145144 1 Cs d -2 - 129 -1.086314 1 Cs d -1 122 -0.997653 1 Cs d 2 - 118 -0.953308 1 Cs d -2 112 -0.922616 1 Cs d 2 - + 117 2.038000 1 Cs d 2 116 1.875918 1 Cs d 1 + 122 -1.696591 1 Cs d 2 112 -1.568984 1 Cs d 2 + 121 -1.561661 1 Cs d 1 111 -1.444203 1 Cs d 1 + 113 -1.383315 1 Cs d -2 127 1.211933 1 Cs d 2 + 118 1.151580 1 Cs d -2 126 1.115548 1 Cs d 1 + Vector 169 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= -4.1D-14, 1.1D-14, -1.8D-14, r^2= 3.5D-03 + MO Center= -8.8D-18, 1.0D-16, -1.4D-16, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 115 2.460737 1 Cs d 0 120 -2.048510 1 Cs d 0 - 116 -2.032251 1 Cs d 1 110 -1.894434 1 Cs d 0 - 121 1.691806 1 Cs d 1 111 1.564559 1 Cs d 1 - 125 1.463320 1 Cs d 0 126 -1.208514 1 Cs d 1 - 130 -0.979061 1 Cs d 0 131 0.808579 1 Cs d 1 - + 114 2.089050 1 Cs d -1 119 -1.739089 1 Cs d -1 + 117 -1.686119 1 Cs d 2 109 -1.608286 1 Cs d -1 + 113 -1.590499 1 Cs d -2 122 1.403657 1 Cs d 2 + 118 1.324056 1 Cs d -2 112 1.298083 1 Cs d 2 + 124 1.242290 1 Cs d -1 108 1.224469 1 Cs d -2 + Vector 170 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= -5.0D-14, 4.0D-14, -2.0D-15, r^2= 3.5D-03 + MO Center= 5.9D-17, -1.6D-16, 3.7D-16, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 2.922743 1 Cs d -2 118 -2.433121 1 Cs d -2 - 108 -2.250116 1 Cs d -2 123 1.738061 1 Cs d -2 - 128 -1.162881 1 Cs d -2 114 -0.859939 1 Cs d -1 - 116 0.830503 1 Cs d 1 133 0.737751 1 Cs d -2 - 119 0.715880 1 Cs d -1 117 -0.700059 1 Cs d 2 - + 115 2.394962 1 Cs d 0 120 -1.993755 1 Cs d 0 + 110 -1.843797 1 Cs d 0 117 -1.621642 1 Cs d 2 + 125 1.424207 1 Cs d 0 122 1.349982 1 Cs d 2 + 114 -1.326934 1 Cs d -1 112 1.248445 1 Cs d 2 + 119 1.104644 1 Cs d -1 109 1.021560 1 Cs d -1 + Vector 171 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= -2.4D-14, 2.2D-14, 2.7D-14, r^2= 3.5D-03 + MO Center= -1.9D-17, 1.3D-16, 1.2D-16, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 2.512308 1 Cs d 2 122 -2.091443 1 Cs d 2 - 112 -1.934137 1 Cs d 2 127 1.493988 1 Cs d 2 - 116 1.385652 1 Cs d 1 115 1.284257 1 Cs d 0 - 121 -1.153525 1 Cs d 1 111 -1.066764 1 Cs d 1 - 120 -1.069117 1 Cs d 0 132 -0.999580 1 Cs d 2 - + 114 1.994884 1 Cs d -1 113 1.837754 1 Cs d -2 + 115 1.739825 1 Cs d 0 119 -1.660698 1 Cs d -1 + 109 -1.535791 1 Cs d -1 118 -1.529891 1 Cs d -2 + 120 -1.448367 1 Cs d 0 108 -1.414822 1 Cs d -2 + 110 -1.339430 1 Cs d 0 124 1.186293 1 Cs d -1 + Vector 172 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= -9.5D-14, 2.5D-14, 1.0D-14, r^2= 3.5D-03 + MO Center= -1.2D-16, -5.0D-17, -1.7D-17, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 1.932275 1 Cs d 1 121 -1.608577 1 Cs d 1 - 115 1.576642 1 Cs d 0 117 -1.497473 1 Cs d 2 - 111 -1.487590 1 Cs d 1 120 -1.312520 1 Cs d 0 - 114 1.284617 1 Cs d -1 122 1.246614 1 Cs d 2 - 110 -1.213801 1 Cs d 0 112 1.152852 1 Cs d 2 - + 116 2.518798 1 Cs d 1 121 -2.096846 1 Cs d 1 + 111 -1.939134 1 Cs d 1 113 1.535290 1 Cs d -2 + 126 1.497848 1 Cs d 1 118 -1.278096 1 Cs d -2 + 108 -1.181965 1 Cs d -2 131 -1.002163 1 Cs d 1 + 123 0.912987 1 Cs d -2 117 -0.870937 1 Cs d 2 + Vector 173 Occ=0.000000D+00 E= 2.314349D+03 - MO Center= -9.2D-14, 4.7D-14, 1.9D-14, r^2= 4.5D-03 + MO Center= 4.9D-16, -1.6D-15, -1.7D-16, r^2= 4.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 11.767209 1 Cs s 18 -10.587862 1 Cs s @@ -2364,89 +2360,89 @@ task dft 20 -6.084163 1 Cs s 15 4.475548 1 Cs s 21 4.134142 1 Cs s 22 -2.552369 1 Cs s 23 1.425507 1 Cs s 14 -0.785135 1 Cs s - + Vector 174 Occ=0.000000D+00 E= 3.383008D+03 - MO Center= 8.0D-16, -7.3D-15, -2.6D-15, r^2= 2.3D-03 + MO Center= 2.0D-16, -6.6D-16, 3.0D-17, r^2= 2.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 -4.199130 1 Cs pz 55 4.065407 1 Cs pz - 61 3.491905 1 Cs pz 64 -2.579181 1 Cs pz - 57 2.495566 1 Cs py 54 -2.416094 1 Cs py - 52 -2.377044 1 Cs pz 56 -2.317163 1 Cs px - 53 2.243372 1 Cs px 60 -2.075259 1 Cs py - + 57 -4.649972 1 Cs py 54 4.501892 1 Cs py + 60 3.866815 1 Cs py 63 -2.856096 1 Cs py + 51 -2.632257 1 Cs py 58 -2.568149 1 Cs pz + 55 2.486365 1 Cs pz 61 2.135617 1 Cs pz + 66 1.999589 1 Cs py 64 -1.577403 1 Cs pz + Vector 175 Occ=0.000000D+00 E= 3.383008D+03 - MO Center= 4.5D-13, -2.9D-13, -2.4D-13, r^2= 2.3D-03 + MO Center= 2.9D-16, -2.9D-17, 3.1D-16, r^2= 2.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 -4.836424 1 Cs px 53 4.682406 1 Cs px - 59 4.021864 1 Cs px 62 -2.970618 1 Cs px - 50 -2.737804 1 Cs px 65 2.079768 1 Cs px - 57 -1.824090 1 Cs py 54 1.766001 1 Cs py - 58 1.584767 1 Cs pz 55 -1.534300 1 Cs pz - + 56 -5.158743 1 Cs px 53 4.994460 1 Cs px + 59 4.289898 1 Cs px 62 -3.168592 1 Cs px + 50 -2.920262 1 Cs px 65 2.218372 1 Cs px + 58 -1.601060 1 Cs pz 55 1.550074 1 Cs pz + 68 -1.511513 1 Cs px 61 1.331406 1 Cs pz + Vector 176 Occ=0.000000D+00 E= 3.383008D+03 - MO Center= 8.2D-15, -4.1D-14, -3.1D-14, r^2= 2.3D-03 + MO Center= 3.7D-16, -2.3D-16, 1.5D-16, r^2= 2.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 -4.435609 1 Cs py 54 4.294356 1 Cs py - 60 3.688556 1 Cs py 58 -3.014234 1 Cs pz - 55 2.918245 1 Cs pz 63 -2.724431 1 Cs py - 51 -2.510911 1 Cs py 61 2.506571 1 Cs pz - 66 1.907409 1 Cs py 64 -1.851397 1 Cs pz - + 58 -4.480067 1 Cs pz 55 4.337398 1 Cs pz + 61 3.725526 1 Cs pz 57 2.748414 1 Cs py + 64 -2.751738 1 Cs pz 54 -2.660889 1 Cs py + 52 -2.536077 1 Cs pz 60 -2.285521 1 Cs py + 67 1.926527 1 Cs pz 63 1.688125 1 Cs py + Vector 177 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= -1.3D-14, -1.6D-15, -7.8D-15, r^2= 1.4D-03 + MO Center= -9.7D-17, -1.6D-16, -1.7D-17, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 1.667079 1 Cs d 1 112 -1.541346 1 Cs d 2 - 106 -1.362916 1 Cs d 1 116 -1.309967 1 Cs d 1 - 107 1.260123 1 Cs d 2 117 1.211168 1 Cs d 2 - 109 -1.184077 1 Cs d -1 104 0.968039 1 Cs d -1 - 114 0.930431 1 Cs d -1 121 0.926962 1 Cs d 1 - + 111 2.274157 1 Cs d 1 106 -1.859231 1 Cs d 1 + 116 -1.787001 1 Cs d 1 121 1.264522 1 Cs d 1 + 108 -1.232351 1 Cs d -2 103 1.007505 1 Cs d -2 + 113 0.968364 1 Cs d -2 126 -0.875118 1 Cs d 1 + 118 -0.685236 1 Cs d -2 131 0.588767 1 Cs d 1 + Vector 178 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= -1.7D-15, 9.2D-15, -2.3D-15, r^2= 1.4D-03 + MO Center= -4.8D-17, -7.0D-17, 3.8D-17, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 110 2.439989 1 Cs d 0 105 -1.994806 1 Cs d 0 - 115 -1.917310 1 Cs d 0 120 1.356731 1 Cs d 0 - 125 -0.938932 1 Cs d 0 112 0.927351 1 Cs d 2 - 107 -0.758153 1 Cs d 2 117 -0.728700 1 Cs d 2 - 130 0.631700 1 Cs d 0 109 -0.554532 1 Cs d -1 - + 110 1.619578 1 Cs d 0 105 -1.324081 1 Cs d 0 + 111 -1.308921 1 Cs d 1 115 -1.272641 1 Cs d 0 + 108 -1.265368 1 Cs d -2 109 -1.133695 1 Cs d -1 + 106 1.070105 1 Cs d 1 103 1.034498 1 Cs d -2 + 116 1.028532 1 Cs d 1 113 0.994309 1 Cs d -2 + Vector 179 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= -2.6D-13, -2.6D-13, 1.3D-13, r^2= 1.4D-03 + MO Center= 1.4D-17, -5.7D-17, -1.2D-16, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 108 2.348011 1 Cs d -2 103 -1.919610 1 Cs d -2 - 113 -1.845034 1 Cs d -2 118 1.305588 1 Cs d -2 - 111 1.196373 1 Cs d 1 106 -0.978091 1 Cs d 1 - 116 -0.940093 1 Cs d 1 123 -0.903538 1 Cs d -2 - 121 0.665231 1 Cs d 1 128 0.607888 1 Cs d -2 - + 109 2.129490 1 Cs d -1 104 -1.740958 1 Cs d -1 + 114 -1.673323 1 Cs d -1 110 1.509283 1 Cs d 0 + 105 -1.233910 1 Cs d 0 115 -1.185973 1 Cs d 0 + 119 1.184081 1 Cs d -1 120 0.839221 1 Cs d 0 + 124 -0.819448 1 Cs d -1 112 0.645065 1 Cs d 2 + Vector 180 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= -7.7D-15, 1.4D-14, 3.9D-15, r^2= 1.4D-03 + MO Center= -1.1D-16, 2.1D-16, 4.7D-17, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 109 2.343061 1 Cs d -1 104 -1.915563 1 Cs d -1 - 114 -1.841144 1 Cs d -1 119 1.302835 1 Cs d -1 - 111 1.063089 1 Cs d 1 124 -0.901633 1 Cs d -1 - 106 -0.869125 1 Cs d 1 110 0.850266 1 Cs d 0 - 116 -0.835361 1 Cs d 1 105 -0.695132 1 Cs d 0 - + 112 2.466123 1 Cs d 2 107 -2.016172 1 Cs d 2 + 117 -1.937845 1 Cs d 2 122 1.371262 1 Cs d 2 + 109 -1.012622 1 Cs d -1 127 -0.948988 1 Cs d 2 + 104 0.827866 1 Cs d -1 114 0.795704 1 Cs d -1 + 132 0.638466 1 Cs d 2 119 -0.563058 1 Cs d -1 + Vector 181 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= -4.4D-13, 3.4D-13, 2.5D-13, r^2= 1.4D-03 + MO Center= -2.3D-16, 7.3D-17, 1.2D-16, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 1.944023 1 Cs d 2 107 -1.589330 1 Cs d 2 - 117 -1.527586 1 Cs d 2 111 1.335210 1 Cs d 1 - 108 -1.227046 1 Cs d -2 106 -1.091597 1 Cs d 1 - 122 1.080954 1 Cs d 2 116 -1.049189 1 Cs d 1 - 103 1.003168 1 Cs d -2 113 0.964196 1 Cs d -2 - + 108 2.031662 1 Cs d -2 103 -1.660980 1 Cs d -2 + 113 -1.596452 1 Cs d -2 110 1.496649 1 Cs d 0 + 105 -1.223582 1 Cs d 0 115 -1.176046 1 Cs d 0 + 118 1.129685 1 Cs d -2 120 0.832197 1 Cs d 0 + 123 -0.781803 1 Cs d -2 112 -0.633371 1 Cs d 2 + Vector 182 Occ=0.000000D+00 E= 6.303720D+03 - MO Center= -1.0D-14, 2.5D-14, 6.5D-15, r^2= 1.6D-03 + MO Center= 5.4D-16, 6.2D-17, -1.3D-16, r^2= 1.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -9.282164 1 Cs s 15 8.580986 1 Cs s @@ -2454,89 +2450,89 @@ task dft 19 4.663753 1 Cs s 14 -4.431753 1 Cs s 20 -3.399476 1 Cs s 21 2.326703 1 Cs s 22 -1.446395 1 Cs s 23 0.811815 1 Cs s - + Vector 183 Occ=0.000000D+00 E= 8.627527D+03 - MO Center= 3.0D-15, -4.2D-15, -4.1D-15, r^2= 8.5D-04 + MO Center= 1.1D-16, -1.9D-17, 3.0D-17, r^2= 8.5D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 3.254294 1 Cs py 54 -3.187698 1 Cs py - 57 2.682158 1 Cs py 48 -2.122063 1 Cs py - 60 -2.110384 1 Cs py 52 1.909482 1 Cs pz - 55 -1.870406 1 Cs pz 58 1.573777 1 Cs pz - 63 1.553650 1 Cs py 49 -1.245137 1 Cs pz - + 50 3.830484 1 Cs px 53 -3.752096 1 Cs px + 56 3.157048 1 Cs px 47 -2.497786 1 Cs px + 59 -2.484039 1 Cs px 62 1.828732 1 Cs px + 65 -1.292513 1 Cs px 68 0.888809 1 Cs px + 71 -0.543337 1 Cs px 74 0.291361 1 Cs px + Vector 184 Occ=0.000000D+00 E= 8.627527D+03 - MO Center= -1.7D-15, 8.4D-16, -1.8D-15, r^2= 8.5D-04 + MO Center= -2.0D-18, -6.9D-17, 3.3D-17, r^2= 8.5D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.360770 1 Cs px 52 2.359568 1 Cs pz - 53 -2.312458 1 Cs px 55 -2.311282 1 Cs pz - 56 1.945724 1 Cs px 58 1.944733 1 Cs pz - 51 -1.894979 1 Cs py 54 1.856200 1 Cs py - 57 -1.561824 1 Cs py 47 -1.539413 1 Cs px - + 51 3.825000 1 Cs py 54 -3.746724 1 Cs py + 57 3.152528 1 Cs py 48 -2.494209 1 Cs py + 60 -2.480483 1 Cs py 63 1.826113 1 Cs py + 66 -1.290663 1 Cs py 69 0.887536 1 Cs py + 72 -0.542559 1 Cs py 75 0.290944 1 Cs py + Vector 185 Occ=0.000000D+00 E= 8.627527D+03 - MO Center= 2.8D-13, 3.0D-13, -1.5D-13, r^2= 8.5D-04 + MO Center= 3.7D-17, -9.9D-17, 7.7D-18, r^2= 8.5D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.943352 1 Cs px 53 -2.883118 1 Cs px - 56 2.425882 1 Cs px 52 -2.349055 1 Cs pz - 55 2.300983 1 Cs pz 58 -1.936068 1 Cs pz - 47 -1.919303 1 Cs px 59 -1.908741 1 Cs px - 49 1.531774 1 Cs pz 61 1.523344 1 Cs pz - + 52 3.832636 1 Cs pz 55 -3.754203 1 Cs pz + 58 3.158821 1 Cs pz 49 -2.499188 1 Cs pz + 61 -2.485434 1 Cs pz 64 1.829759 1 Cs pz + 67 -1.293239 1 Cs pz 70 0.889308 1 Cs pz + 73 -0.543642 1 Cs pz 76 0.291524 1 Cs pz + Vector 186 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= -2.4D-15, 1.2D-15, -2.6D-15, r^2= 5.0D-04 + MO Center= -6.7D-17, 2.3D-17, -3.2D-17, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 1.574309 1 Cs d 1 101 -1.289368 1 Cs d 1 - 111 -1.206294 1 Cs d 1 107 -1.170590 1 Cs d 2 - 102 0.958720 1 Cs d 2 112 0.896950 1 Cs d 2 - 116 0.828914 1 Cs d 1 104 -0.648318 1 Cs d -1 - 117 -0.616346 1 Cs d 2 103 0.590007 1 Cs d -2 - + 106 2.057469 1 Cs d 1 101 -1.685078 1 Cs d 1 + 111 -1.576509 1 Cs d 1 116 1.083310 1 Cs d 1 + 121 -0.752777 1 Cs d 1 107 0.552803 1 Cs d 2 + 126 0.525851 1 Cs d 1 104 0.466168 1 Cs d -1 + 102 -0.452749 1 Cs d 2 112 -0.423578 1 Cs d 2 + Vector 187 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= -3.9D-15, 3.0D-15, 5.0D-15, r^2= 5.0D-04 + MO Center= -1.2D-16, -9.1D-17, 2.1D-17, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 1.338841 1 Cs d -2 104 1.231822 1 Cs d -1 - 98 -1.096518 1 Cs d -2 108 -1.025869 1 Cs d -2 - 99 -1.008868 1 Cs d -1 109 -0.943867 1 Cs d -1 - 107 -0.786132 1 Cs d 2 106 -0.722090 1 Cs d 1 - 113 0.704934 1 Cs d -2 114 0.648586 1 Cs d -1 - + 107 1.426594 1 Cs d 2 104 1.303979 1 Cs d -1 + 102 -1.168388 1 Cs d 2 112 -1.093109 1 Cs d 2 + 99 -1.067965 1 Cs d -1 109 -0.999157 1 Cs d -1 + 117 0.751138 1 Cs d 2 106 -0.723748 1 Cs d 1 + 105 -0.708261 1 Cs d 0 114 0.686578 1 Cs d -1 + Vector 188 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= -3.5D-14, -3.6D-14, 1.7D-14, r^2= 5.0D-04 + MO Center= 7.1D-19, 8.5D-17, 3.9D-18, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 1.615576 1 Cs d -2 98 -1.323166 1 Cs d -2 - 108 -1.237914 1 Cs d -2 107 1.187148 1 Cs d 2 - 102 -0.972280 1 Cs d 2 112 -0.909637 1 Cs d 2 - 113 0.850642 1 Cs d -2 104 -0.720489 1 Cs d -1 - 117 0.625064 1 Cs d 2 99 0.590084 1 Cs d -1 - + 107 -1.317643 1 Cs d 2 103 1.230598 1 Cs d -2 + 104 1.178628 1 Cs d -1 102 1.079156 1 Cs d 2 + 98 -1.007866 1 Cs d -2 112 1.009627 1 Cs d 2 + 99 -0.965303 1 Cs d -1 108 -0.942930 1 Cs d -2 + 109 -0.903108 1 Cs d -1 117 -0.693773 1 Cs d 2 + Vector 189 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= -2.0D-15, 2.8D-15, 1.5D-15, r^2= 5.0D-04 + MO Center= -5.9D-17, 6.6D-18, 4.9D-17, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 1.354262 1 Cs d -1 105 1.349892 1 Cs d 0 - 99 -1.109148 1 Cs d -1 100 -1.105568 1 Cs d 0 - 106 1.039361 1 Cs d 1 109 -1.037686 1 Cs d -1 - 110 -1.034337 1 Cs d 0 101 -0.851242 1 Cs d 1 - 111 -0.796397 1 Cs d 1 114 0.713054 1 Cs d -1 - + 103 1.635975 1 Cs d -2 98 -1.339872 1 Cs d -2 + 108 -1.253544 1 Cs d -2 104 -1.149588 1 Cs d -1 + 99 0.941518 1 Cs d -1 109 0.880856 1 Cs d -1 + 113 0.861383 1 Cs d -2 107 0.660551 1 Cs d 2 + 114 -0.605287 1 Cs d -1 118 -0.598563 1 Cs d -2 + Vector 190 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= -2.7D-15, 9.0D-16, -2.4D-15, r^2= 5.0D-04 + MO Center= -3.1D-17, 5.1D-17, -2.8D-17, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.498503 1 Cs d 0 100 -1.227282 1 Cs d 0 - 107 -1.157110 1 Cs d 2 110 -1.148208 1 Cs d 0 - 102 0.947679 1 Cs d 2 112 0.886620 1 Cs d 2 - 106 -0.826748 1 Cs d 1 115 0.789000 1 Cs d 0 - 104 -0.694814 1 Cs d -1 101 0.677111 1 Cs d 1 - + 105 1.946497 1 Cs d 0 100 -1.594191 1 Cs d 0 + 110 -1.491478 1 Cs d 0 115 1.024880 1 Cs d 0 + 103 0.755062 1 Cs d -2 120 -0.712175 1 Cs d 0 + 98 -0.618400 1 Cs d -2 108 -0.578557 1 Cs d -2 + 107 0.510219 1 Cs d 2 125 0.497489 1 Cs d 0 + Vector 191 Occ=0.000000D+00 E= 1.654513D+04 - MO Center= -4.7D-16, -1.8D-15, 1.7D-15, r^2= 5.9D-04 + MO Center= -1.6D-16, -1.4D-16, 4.0D-17, r^2= 5.9D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -7.309578 1 Cs s 14 7.187692 1 Cs s @@ -2544,39 +2540,39 @@ task dft 13 -4.044615 1 Cs s 18 3.478567 1 Cs s 19 -2.660366 1 Cs s 20 1.954155 1 Cs s 21 -1.345487 1 Cs s 22 0.839751 1 Cs s - + Vector 192 Occ=0.000000D+00 E= 2.306658D+04 - MO Center= 1.5D-15, 5.1D-15, -2.3D-15, r^2= 2.8D-04 + MO Center= 1.4D-17, -4.6D-17, 1.3D-17, r^2= 2.8D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 2.224020 1 Cs py 51 -2.021656 1 Cs py - 54 1.687739 1 Cs py 45 -1.662873 1 Cs py - 57 -1.378994 1 Cs py 49 -1.167930 1 Cs pz - 60 1.091933 1 Cs py 52 1.061660 1 Cs pz - 47 0.934904 1 Cs px 55 -0.886306 1 Cs pz - + 49 2.414934 1 Cs pz 52 -2.195199 1 Cs pz + 55 1.832617 1 Cs pz 46 -1.805617 1 Cs pz + 58 -1.497369 1 Cs pz 61 1.185666 1 Cs pz + 48 -1.095321 1 Cs py 51 0.995658 1 Cs py + 64 -0.882757 1 Cs pz 54 -0.831205 1 Cs py + Vector 193 Occ=0.000000D+00 E= 2.306658D+04 - MO Center= -5.9D-16, 8.8D-17, -4.2D-16, r^2= 2.8D-04 + MO Center= -6.6D-18, 1.4D-17, 2.5D-17, r^2= 2.8D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 2.346967 1 Cs pz 52 -2.133416 1 Cs pz - 55 1.781039 1 Cs pz 46 -1.754799 1 Cs pz - 58 -1.455226 1 Cs pz 61 1.152296 1 Cs pz - 47 1.012437 1 Cs px 50 -0.920316 1 Cs px - 64 -0.857912 1 Cs pz 48 0.806900 1 Cs py - + 48 2.042361 1 Cs py 51 -1.856526 1 Cs py + 47 1.602579 1 Cs px 54 1.549883 1 Cs py + 45 -1.527049 1 Cs py 50 -1.456760 1 Cs px + 57 -1.266357 1 Cs py 53 1.216147 1 Cs px + 44 -1.198229 1 Cs px 60 1.002743 1 Cs py + Vector 194 Occ=0.000000D+00 E= 2.306658D+04 - MO Center= -4.3D-15, 2.3D-15, 6.7D-16, r^2= 2.8D-04 + MO Center= 1.1D-16, -1.1D-16, 2.4D-17, r^2= 2.8D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 2.298977 1 Cs px 50 -2.089793 1 Cs px - 53 1.744621 1 Cs px 44 -1.718918 1 Cs px - 56 -1.425470 1 Cs px 48 -1.259770 1 Cs py - 51 1.145143 1 Cs py 59 1.128735 1 Cs px - 54 -0.955999 1 Cs py 45 0.941915 1 Cs py - + 47 2.112670 1 Cs px 50 -1.920438 1 Cs px + 53 1.603239 1 Cs px 44 -1.579618 1 Cs px + 48 -1.346627 1 Cs py 56 -1.309952 1 Cs px + 51 1.224097 1 Cs py 59 1.037263 1 Cs px + 54 -1.021913 1 Cs py 45 1.006857 1 Cs py + Vector 195 Occ=0.000000D+00 E= 4.251422D+04 - MO Center= -6.9D-17, -2.2D-15, 2.0D-16, r^2= 2.1D-04 + MO Center= 4.8D-17, 1.3D-17, 3.7D-18, r^2= 2.1D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.889298 1 Cs s 14 -5.697694 1 Cs s @@ -2584,39 +2580,39 @@ task dft 16 -3.401090 1 Cs s 17 2.574774 1 Cs s 18 -2.000092 1 Cs s 19 1.541377 1 Cs s 20 -1.138268 1 Cs s 21 0.786320 1 Cs s - + Vector 196 Occ=0.000000D+00 E= 6.601919D+04 - MO Center= -5.4D-16, -4.1D-16, 2.1D-16, r^2= 8.3D-05 + MO Center= -2.8D-17, -2.8D-19, -2.8D-17, r^2= 8.3D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 1.476069 1 Cs pz 43 -1.315987 1 Cs pz - 49 -1.206345 1 Cs pz 52 0.973485 1 Cs pz - 45 0.936781 1 Cs py 42 -0.835186 1 Cs py - 55 -0.805481 1 Cs pz 48 -0.765602 1 Cs py - 58 0.666347 1 Cs pz 51 0.617818 1 Cs py - + 44 1.452012 1 Cs px 41 -1.294540 1 Cs px + 47 -1.186685 1 Cs px 46 1.026104 1 Cs pz + 50 0.957619 1 Cs px 43 -0.914822 1 Cs pz + 49 -0.838603 1 Cs pz 53 -0.792353 1 Cs px + 52 0.676728 1 Cs pz 56 0.655487 1 Cs px + Vector 197 Occ=0.000000D+00 E= 6.601919D+04 - MO Center= 2.8D-15, -4.6D-15, 1.6D-15, r^2= 8.3D-05 + MO Center= -5.3D-18, -2.3D-19, 1.0D-17, r^2= 8.3D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 1.270016 1 Cs px 45 -1.248243 1 Cs py - 41 -1.132281 1 Cs px 42 1.112869 1 Cs py - 47 -1.037945 1 Cs px 48 1.020150 1 Cs py - 50 0.837590 1 Cs px 51 -0.823231 1 Cs py - 53 -0.693039 1 Cs px 54 0.681158 1 Cs py - + 45 1.733469 1 Cs py 42 -1.545473 1 Cs py + 48 -1.416711 1 Cs py 51 1.143243 1 Cs py + 54 -0.945943 1 Cs py 57 0.782547 1 Cs py + 60 -0.626966 1 Cs py 44 0.533817 1 Cs px + 41 -0.475924 1 Cs px 63 0.470531 1 Cs py + Vector 198 Occ=0.000000D+00 E= 6.601919D+04 - MO Center= 4.8D-17, 6.7D-17, -2.0D-17, r^2= 8.3D-05 + MO Center= -1.3D-17, -2.5D-18, 4.3D-17, r^2= 8.3D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 1.201415 1 Cs px 41 -1.071120 1 Cs px - 46 -0.996128 1 Cs pz 47 -0.981879 1 Cs px - 45 0.931695 1 Cs py 43 0.888097 1 Cs pz - 42 -0.830652 1 Cs py 49 0.814105 1 Cs pz - 50 0.792347 1 Cs px 48 -0.761445 1 Cs py - + 46 1.495656 1 Cs pz 43 -1.333450 1 Cs pz + 49 -1.222353 1 Cs pz 52 0.986403 1 Cs pz + 44 -0.954162 1 Cs px 41 0.850682 1 Cs px + 55 -0.816170 1 Cs pz 47 0.779807 1 Cs px + 58 0.675190 1 Cs pz 50 -0.629281 1 Cs px + Vector 199 Occ=0.000000D+00 E= 1.079685D+05 - MO Center= -5.4D-15, 8.1D-15, -2.0D-15, r^2= 7.7D-05 + MO Center= 6.4D-18, -3.8D-19, -6.1D-18, r^2= 7.7D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.746343 1 Cs s 13 -4.402187 1 Cs s @@ -2624,39 +2620,39 @@ task dft 15 -2.561018 1 Cs s 16 1.927038 1 Cs s 17 -1.472074 1 Cs s 18 1.152212 1 Cs s 19 -0.892237 1 Cs s 20 0.660780 1 Cs s - + Vector 200 Occ=0.000000D+00 E= 2.037359D+05 - MO Center= 3.6D-18, 8.5D-18, -3.7D-18, r^2= 2.0D-05 + MO Center= -6.2D-18, 5.1D-18, -2.4D-18, r^2= 2.0D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.076505 1 Cs px 41 -0.975192 1 Cs px - 44 0.688133 1 Cs px 39 0.632684 1 Cs py - 42 -0.573141 1 Cs py 40 -0.526528 1 Cs pz - 47 -0.517518 1 Cs px 43 0.476976 1 Cs pz - 50 0.420034 1 Cs px 45 0.404430 1 Cs py - + 38 1.236657 1 Cs px 41 -1.120272 1 Cs px + 44 0.790507 1 Cs px 47 -0.594510 1 Cs px + 39 -0.518410 1 Cs py 50 0.482522 1 Cs px + 42 0.469621 1 Cs py 53 -0.405309 1 Cs px + 56 0.338939 1 Cs px 45 -0.331383 1 Cs py + Vector 201 Occ=0.000000D+00 E= 2.037359D+05 - MO Center= 8.3D-18, -2.6D-17, 2.0D-17, r^2= 2.0D-05 + MO Center= -3.8D-18, 3.3D-18, 1.6D-18, r^2= 2.0D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 1.224648 1 Cs pz 43 -1.109393 1 Cs pz - 46 0.782831 1 Cs pz 49 -0.588737 1 Cs pz - 39 0.489671 1 Cs py 52 0.477837 1 Cs pz - 42 -0.443587 1 Cs py 55 -0.401373 1 Cs pz - 58 0.335648 1 Cs pz 45 0.313012 1 Cs py - + 39 1.250288 1 Cs py 42 -1.132620 1 Cs py + 45 0.799221 1 Cs py 48 -0.601063 1 Cs py + 38 0.500071 1 Cs px 51 0.487841 1 Cs py + 41 -0.453008 1 Cs px 54 -0.409777 1 Cs py + 57 0.342675 1 Cs py 44 0.319660 1 Cs px + Vector 202 Occ=0.000000D+00 E= 2.037359D+05 - MO Center= 7.0D-15, -1.0D-14, 2.2D-15, r^2= 2.0D-05 + MO Center= -6.8D-19, -1.7D-18, 4.8D-18, r^2= 2.0D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.093763 1 Cs py 42 -0.990826 1 Cs py - 38 -0.762023 1 Cs px 45 0.699165 1 Cs py - 41 0.690307 1 Cs px 48 -0.525815 1 Cs py - 44 -0.487107 1 Cs px 51 0.426767 1 Cs py - 47 0.366334 1 Cs px 54 -0.358476 1 Cs py - + 40 1.332282 1 Cs pz 43 -1.206898 1 Cs pz + 46 0.851634 1 Cs pz 49 -0.640481 1 Cs pz + 52 0.519834 1 Cs pz 55 -0.436650 1 Cs pz + 58 0.365148 1 Cs pz 61 -0.294470 1 Cs pz + 38 -0.238733 1 Cs px 64 0.221835 1 Cs pz + Vector 203 Occ=0.000000D+00 E= 2.711637D+05 - MO Center= -1.9D-15, 2.3D-15, -3.2D-16, r^2= 2.7D-05 + MO Center= 2.9D-19, -8.1D-19, 4.4D-18, r^2= 2.7D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.776508 1 Cs s 12 -3.362918 1 Cs s @@ -2664,9 +2660,9 @@ task dft 14 -1.892789 1 Cs s 15 1.425638 1 Cs s 16 -1.083279 1 Cs s 17 0.833656 1 Cs s 18 -0.655427 1 Cs s 19 0.508807 1 Cs s - - Vector 204 Occ=0.000000D+00 E= 6.687641D+05 - MO Center= 8.8D-15, 2.0D-15, -7.9D-15, r^2= 8.7D-06 + + Vector 204 Occ=0.000000D+00 E= 6.687642D+05 + MO Center= 3.4D-18, -5.0D-18, 2.6D-17, r^2= 8.7D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.988765 1 Cs s 11 -2.546400 1 Cs s @@ -2674,375 +2670,375 @@ task dft 13 -1.372791 1 Cs s 14 1.026934 1 Cs s 15 -0.781456 1 Cs s 16 0.597982 1 Cs s 17 -0.462084 1 Cs s 18 0.364106 1 Cs s - + Vector 205 Occ=0.000000D+00 E= 6.700641D+05 - MO Center= 3.5D-17, -1.0D-16, 1.4D-17, r^2= 3.9D-06 + MO Center= -1.5D-17, 3.5D-18, -2.4D-17, r^2= 3.9D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.105757 1 Cs py 39 -0.783822 1 Cs py - 42 0.460476 1 Cs py 35 -0.388369 1 Cs px - 45 -0.307685 1 Cs py 38 0.275297 1 Cs px - 48 0.234749 1 Cs py 51 -0.193391 1 Cs py - 37 -0.169906 1 Cs pz 54 0.163899 1 Cs py - + 37 0.905508 1 Cs pz 35 0.740549 1 Cs px + 40 -0.641874 1 Cs pz 38 -0.524942 1 Cs px + 43 0.377085 1 Cs pz 41 0.308391 1 Cs px + 46 -0.251964 1 Cs pz 44 -0.206063 1 Cs px + 49 0.192237 1 Cs pz 36 -0.184503 1 Cs py + Vector 206 Occ=0.000000D+00 E= 6.700641D+05 - MO Center= -2.9D-17, -1.6D-17, -3.5D-17, r^2= 3.9D-06 + MO Center= 3.6D-18, -3.8D-18, -4.2D-18, r^2= 3.9D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.873893 1 Cs pz 35 0.702518 1 Cs px - 40 -0.619464 1 Cs pz 38 -0.497984 1 Cs px - 36 0.381020 1 Cs py 43 0.363920 1 Cs pz - 41 0.292553 1 Cs px 39 -0.270088 1 Cs py - 46 -0.243167 1 Cs pz 44 -0.195481 1 Cs px - + 36 0.867337 1 Cs py 39 -0.614816 1 Cs py + 37 0.608945 1 Cs pz 35 -0.528497 1 Cs px + 40 -0.431654 1 Cs pz 38 0.374628 1 Cs px + 42 0.361190 1 Cs py 43 0.253586 1 Cs pz + 45 -0.241343 1 Cs py 41 -0.220085 1 Cs px + Vector 207 Occ=0.000000D+00 E= 6.700641D+05 - MO Center= -8.6D-15, -1.8D-15, 7.7D-15, r^2= 3.9D-06 + MO Center= 7.2D-18, 8.5D-18, -5.5D-18, r^2= 3.9D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.870652 1 Cs px 37 -0.780923 1 Cs pz - 38 -0.617166 1 Cs px 40 0.553561 1 Cs pz - 41 0.362570 1 Cs px 43 -0.325204 1 Cs pz - 44 -0.242265 1 Cs px 46 0.217297 1 Cs pz - 36 0.185801 1 Cs py 47 0.184837 1 Cs px - + 36 0.784909 1 Cs py 35 0.758074 1 Cs px + 39 -0.556387 1 Cs py 38 -0.537364 1 Cs px + 37 -0.460043 1 Cs pz 40 0.326104 1 Cs pz + 42 0.326864 1 Cs py 41 0.315689 1 Cs px + 45 -0.218407 1 Cs py 44 -0.210939 1 Cs px + Vector 208 Occ=0.000000D+00 E= 1.609339D+06 - MO Center= -8.2D-18, 1.4D-17, -1.4D-17, r^2= 2.7D-06 + MO Center= 3.6D-19, 2.1D-19, 2.4D-19, r^2= 2.7D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 2.364470 1 Cs s 10 -1.919494 1 Cs s + 9 2.364471 1 Cs s 10 -1.919494 1 Cs s 8 -1.650215 1 Cs s 11 1.360374 1 Cs s 12 -0.973916 1 Cs s 13 0.719755 1 Cs s 14 -0.544146 1 Cs s 15 0.416890 1 Cs s 16 -0.320217 1 Cs s 17 0.247945 1 Cs s - + Vector 209 Occ=0.000000D+00 E= 2.403679D+06 - MO Center= 6.4D-20, -4.8D-19, 2.7D-19, r^2= 5.1D-07 + MO Center= -3.0D-19, -1.9D-20, -8.9D-19, r^2= 5.1D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.856003 1 Cs pz 33 0.661409 1 Cs py - 37 -0.427255 1 Cs pz 36 -0.330128 1 Cs py - 40 0.204659 1 Cs pz 39 0.158134 1 Cs py - 43 -0.116392 1 Cs pz 32 -0.112731 1 Cs px - 42 -0.089933 1 Cs py 46 0.079232 1 Cs pz - + 34 0.783907 1 Cs pz 32 0.675675 1 Cs px + 37 -0.391270 1 Cs pz 35 -0.337249 1 Cs px + 33 -0.334460 1 Cs py 40 0.187422 1 Cs pz + 36 0.166938 1 Cs py 38 0.161545 1 Cs px + 43 -0.106589 1 Cs pz 41 -0.091873 1 Cs px + Vector 210 Occ=0.000000D+00 E= 2.403679D+06 - MO Center= -3.4D-19, -2.9D-19, 1.9D-19, r^2= 5.1D-07 + MO Center= -6.0D-20, -2.0D-19, -6.9D-19, r^2= 5.1D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.855376 1 Cs px 33 0.581358 1 Cs py - 35 -0.426942 1 Cs px 34 -0.336550 1 Cs pz - 36 -0.290172 1 Cs py 38 0.204509 1 Cs px - 37 0.167982 1 Cs pz 39 0.138995 1 Cs py - 41 -0.116307 1 Cs px 40 -0.080465 1 Cs pz - + 34 -0.752195 1 Cs pz 32 0.733591 1 Cs px + 37 0.375442 1 Cs pz 35 -0.366156 1 Cs px + 33 -0.280995 1 Cs py 40 -0.179840 1 Cs pz + 38 0.175392 1 Cs px 36 0.140253 1 Cs py + 43 0.102277 1 Cs pz 41 -0.099748 1 Cs px + Vector 211 Occ=0.000000D+00 E= 2.403679D+06 - MO Center= -4.2D-19, 1.7D-18, -8.2D-19, r^2= 5.1D-07 + MO Center= -1.3D-19, 3.4D-19, 1.3D-19, r^2= 5.1D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.662220 1 Cs px 33 -0.638335 1 Cs py - 34 0.580435 1 Cs pz 35 -0.330533 1 Cs px - 36 0.318611 1 Cs py 37 -0.289711 1 Cs pz - 38 0.158328 1 Cs px 39 -0.152618 1 Cs py - 40 0.138774 1 Cs pz 41 -0.090043 1 Cs px - - Vector 212 Occ=0.000000D+00 E= 3.788633D+06 - MO Center= 1.8D-18, -3.6D-19, 6.4D-19, r^2= 7.3D-07 + 33 0.996037 1 Cs py 36 -0.497150 1 Cs py + 32 0.433841 1 Cs px 39 0.238139 1 Cs py + 35 -0.216542 1 Cs px 42 -0.135433 1 Cs py + 38 0.103726 1 Cs px 45 0.092193 1 Cs py + 48 -0.071291 1 Cs py 41 -0.058990 1 Cs px + + Vector 212 Occ=0.000000D+00 E= 3.788636D+06 + MO Center= 3.0D-20, -2.4D-19, 1.5D-19, r^2= 7.3D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.878792 1 Cs s 9 -1.436681 1 Cs s - 7 -1.410141 1 Cs s 10 0.972021 1 Cs s + 8 1.878793 1 Cs s 9 -1.436682 1 Cs s + 7 -1.410143 1 Cs s 10 0.972021 1 Cs s 11 -0.672383 1 Cs s 12 0.486557 1 Cs s 13 -0.363519 1 Cs s 14 0.276653 1 Cs s 15 -0.212710 1 Cs s 16 0.163685 1 Cs s - - Vector 213 Occ=0.000000D+00 E= 9.114945D+06 - MO Center= 8.0D-20, 2.1D-19, -1.8D-19, r^2= 1.6D-07 + + Vector 213 Occ=0.000000D+00 E= 9.115002D+06 + MO Center= 5.4D-20, -6.0D-20, -4.0D-21, r^2= 1.6D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.394636 1 Cs s 6 -1.197367 1 Cs s + 7 1.394638 1 Cs s 6 -1.197374 1 Cs s 8 -0.999440 1 Cs s 9 0.641830 1 Cs s 10 -0.425947 1 Cs s 11 0.298544 1 Cs s - 12 -0.218586 1 Cs s 13 0.164423 1 Cs s - 5 -0.134477 1 Cs s 14 -0.125574 1 Cs s - - Vector 214 Occ=0.000000D+00 E= 2.193160D+07 - MO Center= 1.1D-20, 4.1D-20, -2.7D-20, r^2= 3.3D-08 + 12 -0.218585 1 Cs s 13 0.164423 1 Cs s + 5 -0.134486 1 Cs s 14 -0.125574 1 Cs s + + Vector 214 Occ=0.000000D+00 E= 2.193258D+07 + MO Center= -2.2D-20, -4.0D-20, 1.0D-20, r^2= 3.3D-08 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.267627 1 Cs s 5 1.192288 1 Cs s - 7 0.720804 1 Cs s 8 -0.432161 1 Cs s - 9 0.271500 1 Cs s 10 -0.182201 1 Cs s - 4 0.161304 1 Cs s 11 0.129068 1 Cs s - 12 -0.095085 1 Cs s 13 0.071752 1 Cs s - - Vector 215 Occ=0.000000D+00 E= 5.096510D+07 - MO Center= 7.3D-21, 1.6D-20, 1.4D-21, r^2= 6.8D-09 + 6 -1.267698 1 Cs s 5 1.192455 1 Cs s + 7 0.720826 1 Cs s 8 -0.432172 1 Cs s + 9 0.271507 1 Cs s 10 -0.182206 1 Cs s + 4 0.161174 1 Cs s 11 0.129072 1 Cs s + 12 -0.095088 1 Cs s 13 0.071754 1 Cs s + + Vector 215 Occ=0.000000D+00 E= 5.099361D+07 + MO Center= -1.5D-20, -7.7D-21, 5.0D-21, r^2= 6.8D-09 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.308948 1 Cs s 4 -1.172444 1 Cs s - 6 -0.694732 1 Cs s 7 0.317145 1 Cs s - 8 -0.184630 1 Cs s 3 -0.172957 1 Cs s - 9 0.116759 1 Cs s 10 -0.079012 1 Cs s - 2 -0.056201 1 Cs s 11 0.056259 1 Cs s - - Vector 216 Occ=0.000000D+00 E= 1.143757D+08 - MO Center= 6.2D-21, 4.0D-21, 5.0D-22, r^2= 1.3D-09 + 5 1.309296 1 Cs s 4 -1.173129 1 Cs s + 6 -0.694800 1 Cs s 7 0.317162 1 Cs s + 8 -0.184641 1 Cs s 3 -0.173945 1 Cs s + 9 0.116766 1 Cs s 10 -0.079017 1 Cs s + 11 0.056263 1 Cs s 2 -0.053589 1 Cs s + + Vector 216 Occ=0.000000D+00 E= 1.148685D+08 + MO Center= -6.6D-21, 5.6D-21, 2.6D-21, r^2= 1.3D-09 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.291350 1 Cs s 3 -1.085827 1 Cs s - 5 -0.715917 1 Cs s 6 0.304819 1 Cs s - 2 -0.260082 1 Cs s 7 -0.133266 1 Cs s - 8 0.077791 1 Cs s 9 -0.049500 1 Cs s - 1 -0.039421 1 Cs s 10 0.033638 1 Cs s - - Vector 217 Occ=0.000000D+00 E= 2.414431D+08 - MO Center= 2.6D-22, -2.1D-21, -2.6D-21, r^2= 3.5D-10 + 4 1.299719 1 Cs s 3 -1.104427 1 Cs s + 5 -0.718416 1 Cs s 6 0.305644 1 Cs s + 2 -0.246781 1 Cs s 7 -0.133612 1 Cs s + 8 0.077995 1 Cs s 9 -0.049631 1 Cs s + 10 0.033727 1 Cs s 1 -0.033174 1 Cs s + + Vector 217 Occ=0.000000D+00 E= 2.497735D+08 + MO Center= 2.7D-21, 5.7D-21, 2.3D-22, r^2= 3.4D-10 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.439028 1 Cs s 2 -1.239554 1 Cs s - 4 -0.814795 1 Cs s 5 0.356529 1 Cs s - 6 -0.144339 1 Cs s 1 -0.118246 1 Cs s - 7 0.063044 1 Cs s 8 -0.036962 1 Cs s - - Vector 218 Occ=0.000000D+00 E= 2.679770D+09 - MO Center= 1.1D-23, 2.2D-22, -1.1D-22, r^2= 5.1D-11 + 3 1.422409 1 Cs s 2 -1.242480 1 Cs s + 4 -0.798905 1 Cs s 5 0.348898 1 Cs s + 6 -0.141272 1 Cs s 1 -0.119662 1 Cs s + 7 0.061727 1 Cs s 8 -0.036196 1 Cs s + + Vector 218 Occ=0.000000D+00 E= 3.467943D+09 + MO Center= 5.3D-22, -1.4D-22, -6.4D-22, r^2= 5.3D-11 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.377366 1 Cs s 2 -1.340151 1 Cs s - 3 0.692379 1 Cs s 4 -0.298209 1 Cs s - 5 0.124146 1 Cs s 6 -0.050580 1 Cs s - - + 1 1.377416 1 Cs s 2 -1.340065 1 Cs s + 3 0.697030 1 Cs s 4 -0.302199 1 Cs s + 5 0.126097 1 Cs s 6 -0.051417 1 Cs s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-1.328426D+03 - MO Center= 2.2D-14, -2.9D-14, -1.9D-14, r^2= 2.4D-04 + MO Center= 8.8D-17, -8.7D-17, 5.4D-17, r^2= 2.4D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.353860 1 Cs s 15 0.329041 1 Cs s 14 0.188379 1 Cs s 17 0.147481 1 Cs s 13 0.085109 1 Cs s 12 0.034255 1 Cs s - + Vector 2 Occ=1.000000D+00 E=-2.122354D+02 - MO Center= 4.2D-11, 4.1D-11, -5.9D-12, r^2= 4.1D-03 + MO Center= -1.5D-12, 1.8D-12, -3.2D-12, r^2= 4.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.589642 1 Cs s 18 0.415856 1 Cs s 16 -0.215906 1 Cs s 20 0.166808 1 Cs s 15 -0.146751 1 Cs s 17 -0.082684 1 Cs s 14 -0.071575 1 Cs s 13 -0.029991 1 Cs s - + Vector 3 Occ=1.000000D+00 E=-1.901045D+02 - MO Center= 4.0D-12, -1.8D-11, -1.0D-11, r^2= 3.3D-03 + MO Center= 1.7D-14, -9.8D-14, -6.3D-14, r^2= 3.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.236638 1 Cs px 61 0.231206 1 Cs pz - 60 -0.184768 1 Cs py 62 0.180726 1 Cs px - 64 0.176577 1 Cs pz 56 0.162451 1 Cs px - 58 0.158722 1 Cs pz 63 -0.141111 1 Cs py - 57 -0.126842 1 Cs py 53 0.074438 1 Cs px - + 60 0.315833 1 Cs py 63 0.241209 1 Cs py + 57 0.216819 1 Cs py 61 0.202327 1 Cs pz + 64 0.154522 1 Cs pz 58 0.138897 1 Cs pz + 54 0.099350 1 Cs py 66 0.066674 1 Cs py + 55 0.063645 1 Cs pz 59 -0.053902 1 Cs px + Vector 4 Occ=1.000000D+00 E=-1.901045D+02 - MO Center= 2.4D-12, -2.2D-11, -1.5D-11, r^2= 3.3D-03 + MO Center= -5.3D-13, -2.4D-13, 2.3D-13, r^2= 3.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.290432 1 Cs py 61 0.243156 1 Cs pz - 63 0.221810 1 Cs py 57 0.199381 1 Cs py - 64 0.185704 1 Cs pz 58 0.166926 1 Cs pz - 54 0.091360 1 Cs py 55 0.076489 1 Cs pz - 66 0.061312 1 Cs py 67 0.051332 1 Cs pz - + 59 0.321069 1 Cs px 62 0.245208 1 Cs px + 56 0.220413 1 Cs px 60 0.144526 1 Cs py + 61 -0.140069 1 Cs pz 63 0.110378 1 Cs py + 64 -0.106974 1 Cs pz 53 0.100997 1 Cs px + 57 0.099217 1 Cs py 58 -0.096157 1 Cs pz + Vector 5 Occ=1.000000D+00 E=-1.901045D+02 - MO Center= -3.8D-11, -2.0D-11, 2.3D-11, r^2= 3.3D-03 + MO Center= 1.7D-12, -1.3D-12, 2.6D-12, r^2= 3.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.295768 1 Cs px 62 0.225885 1 Cs px - 56 0.203044 1 Cs px 61 -0.176101 1 Cs pz - 60 0.158438 1 Cs py 64 -0.134493 1 Cs pz - 58 -0.120893 1 Cs pz 63 0.121003 1 Cs py - 57 0.108767 1 Cs py 53 0.093038 1 Cs px - + 61 0.288161 1 Cs pz 64 0.220075 1 Cs pz + 58 0.197822 1 Cs pz 59 0.193912 1 Cs px + 60 -0.151506 1 Cs py 62 0.148095 1 Cs px + 56 0.133120 1 Cs px 63 -0.115709 1 Cs py + 57 -0.104008 1 Cs py 55 0.090646 1 Cs pz + Vector 6 Occ=1.000000D+00 E=-4.576573D+01 - MO Center= 3.9D-10, -2.2D-12, -1.4D-10, r^2= 2.8D-02 + MO Center= -4.1D-12, 7.0D-13, -1.1D-11, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.881682 1 Cs s 19 -0.614441 1 Cs s 22 0.396826 1 Cs s 18 -0.295468 1 Cs s 16 0.106036 1 Cs s 15 0.068538 1 Cs s 17 0.043425 1 Cs s 14 0.032623 1 Cs s - + Vector 7 Occ=1.000000D+00 E=-3.847591D+01 - MO Center= -1.5D-10, 1.7D-11, -2.8D-11, r^2= 2.8D-02 + MO Center= 4.9D-12, -9.3D-13, 7.2D-13, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.462167 1 Cs px 69 -0.278488 1 Cs py - 65 0.240482 1 Cs px 71 0.217046 1 Cs px - 59 -0.175510 1 Cs px 70 0.161430 1 Cs pz - 66 -0.144907 1 Cs py 72 -0.130786 1 Cs py - 56 -0.112738 1 Cs px 60 0.105757 1 Cs py - + 68 0.555130 1 Cs px 65 0.288854 1 Cs px + 71 0.260704 1 Cs px 59 -0.210813 1 Cs px + 56 -0.135415 1 Cs px 62 -0.108322 1 Cs px + 70 0.070534 1 Cs pz 69 -0.063789 1 Cs py + 53 -0.058922 1 Cs px 67 0.036701 1 Cs pz + Vector 8 Occ=1.000000D+00 E=-3.847591D+01 - MO Center= -3.5D-11, -7.3D-11, 1.1D-10, r^2= 2.8D-02 + MO Center= -4.9D-13, -3.9D-12, 1.1D-12, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.403706 1 Cs pz 68 -0.296318 1 Cs px - 69 -0.257742 1 Cs py 67 0.210062 1 Cs pz - 73 0.189591 1 Cs pz 65 -0.154185 1 Cs px - 61 -0.153309 1 Cs pz 71 -0.139159 1 Cs px - 66 -0.134112 1 Cs py 72 -0.121043 1 Cs py - + 69 0.526060 1 Cs py 66 0.273728 1 Cs py + 72 0.247052 1 Cs py 60 -0.199774 1 Cs py + 70 -0.182947 1 Cs pz 57 -0.128324 1 Cs py + 63 -0.102650 1 Cs py 67 -0.095194 1 Cs pz + 73 -0.085917 1 Cs pz 68 0.083693 1 Cs px + Vector 9 Occ=1.000000D+00 E=-3.847591D+01 - MO Center= -5.3D-11, -2.4D-12, -1.2D-10, r^2= 2.8D-02 + MO Center= -8.4D-13, 2.9D-12, 9.7D-12, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.416206 1 Cs py 70 0.358016 1 Cs pz - 66 0.216566 1 Cs py 72 0.195462 1 Cs py - 67 0.186288 1 Cs pz 73 0.168134 1 Cs pz - 60 -0.158056 1 Cs py 61 -0.135958 1 Cs pz - 68 0.125742 1 Cs px 57 -0.101527 1 Cs py - + 70 0.527986 1 Cs pz 67 0.274730 1 Cs pz + 73 0.247957 1 Cs pz 61 -0.200505 1 Cs pz + 69 0.190802 1 Cs py 58 -0.128794 1 Cs pz + 64 -0.103025 1 Cs pz 66 0.099281 1 Cs py + 72 0.089606 1 Cs py 60 -0.072458 1 Cs py + Vector 10 Occ=1.000000D+00 E=-2.781247D+01 - MO Center= -3.5D-11, -1.1D-11, -8.7D-12, r^2= 2.5D-02 + MO Center= 7.2D-13, -3.5D-13, 1.6D-13, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 0.331720 1 Cs d 1 136 0.305671 1 Cs d 1 - 126 0.200357 1 Cs d 1 129 -0.156336 1 Cs d -1 - 134 -0.144059 1 Cs d -1 141 0.112324 1 Cs d 1 - 128 0.099470 1 Cs d -2 124 -0.094426 1 Cs d -1 - 133 0.091659 1 Cs d -2 121 0.079535 1 Cs d 1 - + 128 0.218183 1 Cs d -2 133 0.201050 1 Cs d -2 + 130 0.191191 1 Cs d 0 129 -0.185319 1 Cs d -1 + 135 0.176177 1 Cs d 0 134 -0.170766 1 Cs d -1 + 123 0.131782 1 Cs d -2 131 0.131681 1 Cs d 1 + 136 0.121341 1 Cs d 1 125 0.115478 1 Cs d 0 + Vector 11 Occ=1.000000D+00 E=-2.781247D+01 - MO Center= -2.2D-11, 1.1D-10, 1.9D-10, r^2= 2.5D-02 + MO Center= 4.5D-14, 5.3D-14, -4.2D-13, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 0.215485 1 Cs d -2 130 0.208936 1 Cs d 0 - 133 0.198563 1 Cs d -2 135 0.192528 1 Cs d 0 - 129 0.175628 1 Cs d -1 134 0.161836 1 Cs d -1 - 132 0.154106 1 Cs d 2 137 0.142004 1 Cs d 2 - 123 0.130152 1 Cs d -2 125 0.126196 1 Cs d 0 - + 131 0.338502 1 Cs d 1 136 0.311920 1 Cs d 1 + 126 0.204453 1 Cs d 1 129 0.133106 1 Cs d -1 + 134 0.122653 1 Cs d -1 141 0.114621 1 Cs d 1 + 130 -0.103746 1 Cs d 0 135 -0.095599 1 Cs d 0 + 121 0.081161 1 Cs d 1 124 0.080395 1 Cs d -1 + Vector 12 Occ=1.000000D+00 E=-2.781247D+01 - MO Center= -9.5D-12, 1.9D-11, -4.1D-11, r^2= 2.5D-02 + MO Center= 3.7D-13, 6.8D-13, 1.6D-13, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 130 -0.253011 1 Cs d 0 129 0.244187 1 Cs d -1 - 135 -0.233142 1 Cs d 0 134 0.225012 1 Cs d -1 - 125 -0.152817 1 Cs d 0 124 0.147488 1 Cs d -1 - 128 0.093903 1 Cs d -2 133 0.086529 1 Cs d -2 - 140 -0.085673 1 Cs d 0 132 -0.084146 1 Cs d 2 - + 128 0.271821 1 Cs d -2 133 0.250475 1 Cs d -2 + 132 0.230063 1 Cs d 2 137 0.211997 1 Cs d 2 + 123 0.164178 1 Cs d -2 127 0.138957 1 Cs d 2 + 131 -0.096747 1 Cs d 1 129 0.092409 1 Cs d -1 + 138 0.092042 1 Cs d -2 136 -0.089150 1 Cs d 1 + Vector 13 Occ=1.000000D+00 E=-2.781247D+01 - MO Center= 2.4D-12, 6.7D-11, -3.6D-12, r^2= 2.5D-02 + MO Center= -1.3D-13, -7.6D-14, -1.6D-13, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 0.279011 1 Cs d -2 133 0.257102 1 Cs d -2 - 123 0.168522 1 Cs d -2 131 -0.166075 1 Cs d 1 - 136 -0.153034 1 Cs d 1 129 -0.142302 1 Cs d -1 - 132 -0.136068 1 Cs d 2 134 -0.131127 1 Cs d -1 - 137 -0.125383 1 Cs d 2 126 -0.100309 1 Cs d 1 - + 129 0.288845 1 Cs d -1 134 0.266163 1 Cs d -1 + 130 0.214644 1 Cs d 0 135 0.197789 1 Cs d 0 + 124 0.174461 1 Cs d -1 125 0.129644 1 Cs d 0 + 132 -0.122131 1 Cs d 2 137 -0.112541 1 Cs d 2 + 139 0.097807 1 Cs d -1 127 -0.073767 1 Cs d 2 + Vector 14 Occ=1.000000D+00 E=-2.781247D+01 - MO Center= -4.4D-11, -5.2D-13, 5.7D-13, r^2= 2.5D-02 + MO Center= 4.6D-14, 5.1D-13, -2.0D-13, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 0.308282 1 Cs d 2 137 0.284073 1 Cs d 2 - 130 -0.191092 1 Cs d 0 127 0.186201 1 Cs d 2 - 135 -0.176086 1 Cs d 0 125 -0.115419 1 Cs d 0 - 142 0.104388 1 Cs d 2 129 -0.103358 1 Cs d -1 - 134 -0.095241 1 Cs d -1 122 0.073915 1 Cs d 2 - + 132 0.256291 1 Cs d 2 137 0.236166 1 Cs d 2 + 130 0.226551 1 Cs d 0 135 0.208760 1 Cs d 0 + 127 0.154799 1 Cs d 2 128 -0.153189 1 Cs d -2 + 133 -0.141160 1 Cs d -2 125 0.136835 1 Cs d 0 + 123 -0.092526 1 Cs d -2 142 0.086783 1 Cs d 2 + Vector 15 Occ=1.000000D+00 E=-9.327654D+00 - MO Center= 1.1D-09, -2.0D-09, -1.1D-10, r^2= 1.5D-01 + MO Center= -1.8D-13, -8.4D-13, 1.8D-13, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.961887 1 Cs s 21 0.877515 1 Cs s 24 -0.579736 1 Cs s 22 0.489872 1 Cs s 19 -0.335449 1 Cs s 18 -0.152302 1 Cs s 16 0.049503 1 Cs s 15 0.031886 1 Cs s - + Vector 16 Occ=1.000000D+00 E=-6.897862D+00 - MO Center= 8.3D-10, -6.9D-10, 1.5D-10, r^2= 1.7D-01 + MO Center= 8.6D-13, 1.8D-13, 7.2D-14, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.448746 1 Cs py 78 0.373540 1 Cs py - 76 0.371177 1 Cs pz 69 -0.308899 1 Cs py - 79 0.308970 1 Cs pz 70 -0.255504 1 Cs pz - 74 0.174421 1 Cs px 77 0.145190 1 Cs px - 66 -0.139552 1 Cs py 68 -0.120065 1 Cs px - + 75 0.528503 1 Cs py 78 0.439930 1 Cs py + 69 -0.363801 1 Cs py 74 0.299134 1 Cs px + 77 0.249002 1 Cs px 68 -0.205912 1 Cs px + 66 -0.164355 1 Cs py 65 -0.093025 1 Cs px + 60 0.087150 1 Cs py 81 0.057013 1 Cs py + Vector 17 Occ=1.000000D+00 E=-6.897862D+00 - MO Center= -4.5D-10, -1.5D-09, -1.4D-09, r^2= 1.7D-01 + MO Center= 4.9D-13, 2.6D-13, 1.1D-13, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.392091 1 Cs py 74 -0.343784 1 Cs px - 78 0.326380 1 Cs py 76 -0.312482 1 Cs pz - 77 -0.286169 1 Cs px 69 -0.269900 1 Cs py - 79 -0.260112 1 Cs pz 68 0.236648 1 Cs px - 70 0.215100 1 Cs pz 66 -0.121933 1 Cs py - + 76 0.491870 1 Cs pz 79 0.409437 1 Cs pz + 70 -0.338584 1 Cs pz 74 -0.299208 1 Cs px + 77 -0.249063 1 Cs px 68 0.205963 1 Cs px + 75 0.195209 1 Cs py 78 0.162493 1 Cs py + 67 -0.152963 1 Cs pz 69 -0.134374 1 Cs py + Vector 18 Occ=1.000000D+00 E=-6.897862D+00 - MO Center= 6.9D-11, -1.1D-09, -4.8D-10, r^2= 1.7D-01 + MO Center= -2.1D-12, -5.7D-13, -1.3D-12, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 0.470061 1 Cs px 77 0.391283 1 Cs px - 76 -0.366266 1 Cs pz 68 -0.323572 1 Cs px - 79 -0.304883 1 Cs pz 70 0.252123 1 Cs pz - 65 -0.146181 1 Cs px 75 0.120248 1 Cs py - 67 0.113902 1 Cs pz 78 0.100095 1 Cs py - + 74 0.436534 1 Cs px 77 0.363374 1 Cs px + 76 0.356174 1 Cs pz 68 -0.300493 1 Cs px + 79 0.296482 1 Cs pz 70 -0.245176 1 Cs pz + 75 -0.228357 1 Cs py 78 -0.190086 1 Cs py + 69 0.157192 1 Cs py 65 -0.135754 1 Cs px + Vector 19 Occ=1.000000D+00 E=-3.252877D+00 - MO Center= 1.1D-08, -1.2D-08, -8.8D-10, r^2= 2.3D-01 + MO Center= -1.5D-13, -2.8D-13, 3.4D-13, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 143 0.440234 1 Cs d -2 148 0.340267 1 Cs d -2 - 138 0.186948 1 Cs d -2 128 -0.149091 1 Cs d -2 - 147 -0.139349 1 Cs d 2 144 0.108394 1 Cs d -1 - 152 -0.107706 1 Cs d 2 145 -0.102727 1 Cs d 0 - 133 -0.095844 1 Cs d -2 146 -0.093948 1 Cs d 1 - + 144 0.259120 1 Cs d -1 146 -0.247979 1 Cs d 1 + 145 -0.221380 1 Cs d 0 147 -0.203164 1 Cs d 2 + 149 0.200280 1 Cs d -1 151 -0.191669 1 Cs d 1 + 150 -0.171110 1 Cs d 0 143 -0.159470 1 Cs d -2 + 152 -0.157030 1 Cs d 2 148 -0.123258 1 Cs d -2 + Vector 20 Occ=1.000000D+00 E=-3.252877D+00 - MO Center= 2.2D-09, -2.6D-09, 2.5D-09, r^2= 2.3D-01 + MO Center= 3.4D-13, 1.1D-13, -1.5D-13, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 147 0.437063 1 Cs d 2 152 0.337816 1 Cs d 2 - 142 0.185601 1 Cs d 2 143 0.177688 1 Cs d -2 - 132 -0.148017 1 Cs d 2 148 0.137339 1 Cs d -2 - 145 0.105000 1 Cs d 0 137 -0.095153 1 Cs d 2 - 144 -0.095354 1 Cs d -1 127 -0.091433 1 Cs d 2 - + 147 -0.284670 1 Cs d 2 145 0.273746 1 Cs d 0 + 143 0.268216 1 Cs d -2 152 -0.220028 1 Cs d 2 + 150 0.211585 1 Cs d 0 148 0.207311 1 Cs d -2 + 142 -0.120887 1 Cs d 2 140 0.116248 1 Cs d 0 + 138 0.113899 1 Cs d -2 144 0.104039 1 Cs d -1 + Vector 21 Occ=1.000000D+00 E=-3.252877D+00 - MO Center= 3.5D-10, -7.5D-11, 1.1D-10, r^2= 2.3D-01 + MO Center= 2.4D-13, 2.0D-12, 8.6D-14, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 146 0.465399 1 Cs d 1 151 0.359718 1 Cs d 1 - 141 0.197634 1 Cs d 1 131 -0.157613 1 Cs d 1 - 144 -0.115253 1 Cs d -1 143 0.113172 1 Cs d -2 - 136 -0.101323 1 Cs d 1 126 -0.097361 1 Cs d 1 - 149 -0.089082 1 Cs d -1 148 0.087473 1 Cs d -2 - + 147 0.326636 1 Cs d 2 152 0.252465 1 Cs d 2 + 143 0.240257 1 Cs d -2 146 -0.224710 1 Cs d 1 + 148 0.185700 1 Cs d -2 151 -0.173684 1 Cs d 1 + 144 0.170184 1 Cs d -1 142 0.138708 1 Cs d 2 + 149 0.131540 1 Cs d -1 132 -0.110619 1 Cs d 2 + Vector 22 Occ=1.000000D+00 E=-3.252877D+00 - MO Center= -3.2D-10, 1.5D-08, -5.5D-10, r^2= 2.3D-01 + MO Center= 6.7D-14, 8.9D-13, -2.2D-13, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 145 0.460221 1 Cs d 0 150 0.355716 1 Cs d 0 - 140 0.195435 1 Cs d 0 130 -0.155860 1 Cs d 0 - 147 -0.153640 1 Cs d 2 152 -0.118752 1 Cs d 2 - 135 -0.100195 1 Cs d 0 125 -0.096278 1 Cs d 0 - 155 0.081566 1 Cs d 0 143 0.072824 1 Cs d -2 - + 144 0.311562 1 Cs d -1 145 0.255440 1 Cs d 0 + 149 0.240814 1 Cs d -1 143 -0.219115 1 Cs d -2 + 150 0.197436 1 Cs d 0 148 -0.169359 1 Cs d -2 + 146 0.144109 1 Cs d 1 139 0.132306 1 Cs d -1 + 147 0.115122 1 Cs d 2 151 0.111385 1 Cs d 1 + Vector 23 Occ=1.000000D+00 E=-3.252877D+00 - MO Center= 1.1D-09, 4.2D-12, -4.2D-10, r^2= 2.3D-01 + MO Center= -6.8D-13, 1.9D-13, 1.1D-12, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 144 0.454533 1 Cs d -1 149 0.351319 1 Cs d -1 - 139 0.193020 1 Cs d -1 129 -0.153933 1 Cs d -1 - 146 0.131449 1 Cs d 1 151 0.101600 1 Cs d 1 - 147 0.099633 1 Cs d 2 134 -0.098957 1 Cs d -1 - 145 0.098408 1 Cs d 0 124 -0.095088 1 Cs d -1 - + 146 0.325549 1 Cs d 1 151 0.251624 1 Cs d 1 + 145 -0.233829 1 Cs d 0 143 0.203093 1 Cs d -2 + 144 0.200877 1 Cs d -1 150 -0.180732 1 Cs d 0 + 148 0.156976 1 Cs d -2 149 0.155263 1 Cs d -1 + 141 0.138246 1 Cs d 1 131 -0.110251 1 Cs d 1 + Vector 24 Occ=1.000000D+00 E=-1.307530D+00 - MO Center= 6.1D-08, -8.2D-08, -3.2D-08, r^2= 9.9D-01 + MO Center= 2.0D-11, -5.5D-11, 1.1D-11, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.778359 1 Cs s 24 -0.670111 1 Cs s @@ -3050,955 +3046,953 @@ task dft 21 0.393627 1 Cs s 22 0.220390 1 Cs s 19 -0.130108 1 Cs s 18 -0.058729 1 Cs s 28 0.027546 1 Cs s - - Vector 25 Occ=1.000000D+00 E=-6.795700D-01 - MO Center= 5.3D-08, -8.9D-08, -4.1D-08, r^2= 1.4D+00 + + Vector 25 Occ=1.000000D+00 E=-6.795698D-01 + MO Center= 3.3D-11, -6.5D-11, 3.4D-12, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.505604 1 Cs py 85 0.427282 1 Cs pz - 81 0.276392 1 Cs py 82 0.233577 1 Cs pz - 75 -0.218748 1 Cs py 78 -0.218965 1 Cs py - 76 -0.184862 1 Cs pz 79 -0.185045 1 Cs pz - 87 0.131339 1 Cs py 69 0.117158 1 Cs py - - Vector 26 Occ=1.000000D+00 E=-6.795700D-01 - MO Center= 4.4D-08, -8.9D-08, -4.2D-08, r^2= 1.4D+00 + 83 0.609265 1 Cs px 80 0.333059 1 Cs px + 74 -0.263597 1 Cs px 77 -0.263858 1 Cs px + 85 -0.237597 1 Cs pz 86 0.158267 1 Cs px + 84 0.153687 1 Cs py 68 0.141178 1 Cs px + 82 -0.129884 1 Cs pz 76 0.102795 1 Cs pz + + Vector 26 Occ=1.000000D+00 E=-6.795698D-01 + MO Center= 3.5D-11, -8.6D-11, 4.7D-12, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 85 0.518126 1 Cs pz 84 -0.412023 1 Cs py - 82 0.283237 1 Cs pz 76 -0.224165 1 Cs pz - 79 -0.224388 1 Cs pz 81 -0.225235 1 Cs py - 75 0.178260 1 Cs py 78 0.178437 1 Cs py - 88 0.134592 1 Cs pz 70 0.120060 1 Cs pz - - Vector 27 Occ=1.000000D+00 E=-6.795700D-01 - MO Center= 6.2D-08, -7.3D-08, -3.6D-08, r^2= 1.4D+00 + 84 0.651349 1 Cs py 81 0.356065 1 Cs py + 75 -0.281804 1 Cs py 78 -0.282084 1 Cs py + 87 0.169199 1 Cs py 83 -0.164378 1 Cs px + 69 0.150930 1 Cs py 80 -0.089858 1 Cs px + 74 0.071118 1 Cs px 77 0.071188 1 Cs px + + Vector 27 Occ=1.000000D+00 E=-6.795698D-01 + MO Center= 3.0D-11, -6.6D-11, 6.1D-12, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 0.652033 1 Cs px 80 0.356438 1 Cs px - 74 -0.282100 1 Cs px 77 -0.282379 1 Cs px - 86 0.169376 1 Cs px 84 -0.160865 1 Cs py - 68 0.151088 1 Cs px 81 -0.087938 1 Cs py - 75 0.069598 1 Cs py 78 0.069667 1 Cs py - - Vector 28 Occ=0.000000D+00 E= 1.632086D-03 - MO Center= 2.2D-05, -2.4D-05, -1.5D-05, r^2= 1.1D+02 + 85 0.628350 1 Cs pz 82 0.343492 1 Cs pz + 76 -0.271854 1 Cs pz 79 -0.272123 1 Cs pz + 83 0.230330 1 Cs px 88 0.163225 1 Cs pz + 70 0.145601 1 Cs pz 80 0.125911 1 Cs px + 74 -0.099651 1 Cs px 77 -0.099750 1 Cs px + + Vector 28 Occ=0.000000D+00 E= 1.631996D-03 + MO Center= 1.0D-08, -2.1D-08, 2.9D-09, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.256549 1 Cs s 30 -0.512957 1 Cs s - 29 0.344519 1 Cs s 26 -0.107354 1 Cs s - 28 -0.050473 1 Cs s 25 -0.046861 1 Cs s + 31 1.256553 1 Cs s 30 -0.512962 1 Cs s + 29 0.344519 1 Cs s 26 -0.107353 1 Cs s + 28 -0.050474 1 Cs s 25 -0.046861 1 Cs s 24 0.043385 1 Cs s 23 0.043025 1 Cs s - - Vector 29 Occ=0.000000D+00 E= 9.720233D-03 - MO Center= 8.3D-06, -8.9D-06, -5.7D-06, r^2= 1.2D+02 + + Vector 29 Occ=0.000000D+00 E= 9.720280D-03 + MO Center= 3.5D-09, -7.3D-09, 7.2D-10, r^2= 1.2D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.759745 1 Cs s 31 -1.923288 1 Cs s - 29 -0.864898 1 Cs s 28 0.454146 1 Cs s + 30 2.759748 1 Cs s 31 -1.923286 1 Cs s + 29 -0.864901 1 Cs s 28 0.454146 1 Cs s 27 -0.176886 1 Cs s 25 -0.104604 1 Cs s 26 -0.088690 1 Cs s 24 0.083353 1 Cs s 23 0.056958 1 Cs s 21 -0.040052 1 Cs s - - Vector 30 Occ=0.000000D+00 E= 1.365970D-02 - MO Center= 1.4D-06, -1.8D-06, -3.4D-07, r^2= 6.6D+01 + + Vector 30 Occ=0.000000D+00 E= 1.365964D-02 + MO Center= -1.7D-08, 1.7D-08, -4.2D-09, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.975926 1 Cs pz 96 -0.849139 1 Cs py - 94 -0.399077 1 Cs pz 93 0.347232 1 Cs py - 95 -0.257466 1 Cs px 91 0.163528 1 Cs pz - 90 -0.142284 1 Cs py 92 0.105282 1 Cs px - 88 -0.065752 1 Cs pz 87 0.057210 1 Cs py - - Vector 31 Occ=0.000000D+00 E= 1.365972D-02 - MO Center= -3.0D-05, 1.0D-05, 7.1D-07, r^2= 6.6D+01 + 96 -0.929377 1 Cs py 95 0.908372 1 Cs px + 93 0.380043 1 Cs py 92 -0.371454 1 Cs px + 97 0.225556 1 Cs pz 90 -0.155728 1 Cs py + 89 0.152209 1 Cs px 94 -0.092235 1 Cs pz + 87 0.062616 1 Cs py 86 -0.061201 1 Cs px + + Vector 31 Occ=0.000000D+00 E= 1.365964D-02 + MO Center= 4.5D-09, 1.6D-09, -3.8D-09, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 1.240436 1 Cs px 92 -0.507241 1 Cs px - 96 -0.444454 1 Cs py 89 0.207850 1 Cs px - 93 0.181747 1 Cs py 86 -0.083573 1 Cs px - 90 -0.074474 1 Cs py 97 -0.059464 1 Cs pz - 87 0.029945 1 Cs py - - Vector 32 Occ=0.000000D+00 E= 1.365974D-02 - MO Center= 7.8D-06, 1.5D-05, 1.5D-05, r^2= 6.6D+01 + 95 0.829837 1 Cs px 97 -0.823042 1 Cs pz + 96 0.611334 1 Cs py 92 -0.339339 1 Cs px + 94 0.336560 1 Cs pz 93 -0.249988 1 Cs py + 89 0.139049 1 Cs px 91 -0.137910 1 Cs pz + 90 0.102436 1 Cs py 86 -0.055910 1 Cs px + + Vector 32 Occ=0.000000D+00 E= 1.365964D-02 + MO Center= 3.1D-09, 2.7D-09, 5.5D-09, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 0.906190 1 Cs py 97 0.885319 1 Cs pz - 93 -0.370561 1 Cs py 95 0.367133 1 Cs px - 94 -0.362026 1 Cs pz 90 0.151843 1 Cs py - 92 -0.150128 1 Cs px 91 0.148346 1 Cs pz - 89 0.061517 1 Cs px 87 -0.061054 1 Cs py - - Vector 33 Occ=0.000000D+00 E= 3.515596D-02 - MO Center= 1.2D-05, -1.3D-05, -8.0D-06, r^2= 7.4D+01 + 97 1.005725 1 Cs pz 96 0.708722 1 Cs py + 95 0.475380 1 Cs px 94 -0.411263 1 Cs pz + 93 -0.289812 1 Cs py 92 -0.194393 1 Cs px + 91 0.168521 1 Cs pz 90 0.118755 1 Cs py + 89 0.079656 1 Cs px 88 -0.067760 1 Cs pz + + Vector 33 Occ=0.000000D+00 E= 3.515610D-02 + MO Center= 5.0D-09, -1.2D-08, 9.1D-10, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -4.113867 1 Cs s 29 4.017725 1 Cs s - 31 1.497194 1 Cs s 28 -1.215701 1 Cs s - 27 0.404536 1 Cs s 26 -0.387099 1 Cs s + 30 -4.113865 1 Cs s 29 4.017727 1 Cs s + 31 1.497193 1 Cs s 28 -1.215703 1 Cs s + 27 0.404537 1 Cs s 26 -0.387099 1 Cs s 23 0.112935 1 Cs s 24 0.068465 1 Cs s 21 -0.050024 1 Cs s 25 -0.048043 1 Cs s - - Vector 34 Occ=0.000000D+00 E= 5.025582D-02 - MO Center= -8.4D-06, -4.7D-06, -3.1D-06, r^2= 4.0D+01 + + Vector 34 Occ=0.000000D+00 E= 5.025574D-02 + MO Center= -3.3D-09, -6.1D-09, 2.2D-09, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 2.089479 1 Cs px 95 -1.182689 1 Cs px - 89 -0.620682 1 Cs px 93 -0.425860 1 Cs py - 94 -0.263915 1 Cs pz 96 0.241046 1 Cs py - 83 -0.173401 1 Cs px 86 0.172874 1 Cs px - 97 0.149381 1 Cs pz 90 0.126502 1 Cs py - - Vector 35 Occ=0.000000D+00 E= 5.025582D-02 - MO Center= 1.0D-05, 1.9D-06, 3.0D-06, r^2= 4.0D+01 + 92 2.060371 1 Cs px 95 -1.166213 1 Cs px + 89 -0.612036 1 Cs px 94 -0.464416 1 Cs pz + 93 -0.395124 1 Cs py 97 0.262869 1 Cs pz + 96 0.223649 1 Cs py 83 -0.170986 1 Cs px + 86 0.170466 1 Cs px 91 0.137956 1 Cs pz + + Vector 35 Occ=0.000000D+00 E= 5.025574D-02 + MO Center= 4.4D-09, 2.9D-09, -4.1D-09, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 1.621551 1 Cs py 94 1.319232 1 Cs pz - 96 -0.917832 1 Cs py 97 -0.746713 1 Cs pz - 92 0.497119 1 Cs px 90 -0.481683 1 Cs py - 91 -0.391879 1 Cs pz 95 -0.281380 1 Cs px - 89 -0.147670 1 Cs px 84 -0.134569 1 Cs py - - Vector 36 Occ=0.000000D+00 E= 5.025583D-02 - MO Center= 7.2D-06, -6.9D-06, -6.1D-06, r^2= 4.0D+01 + 93 1.972481 1 Cs py 96 -1.116465 1 Cs py + 94 -0.830508 1 Cs pz 90 -0.585928 1 Cs py + 97 0.470085 1 Cs pz 91 0.246704 1 Cs pz + 92 0.191069 1 Cs px 84 -0.163692 1 Cs py + 87 0.163195 1 Cs py 95 -0.108149 1 Cs px + + Vector 36 Occ=0.000000D+00 E= 5.025574D-02 + MO Center= 3.7D-09, -6.6D-09, 2.0D-09, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 1.675382 1 Cs pz 93 -1.343929 1 Cs py - 97 -0.948302 1 Cs pz 96 0.760692 1 Cs py - 91 -0.497674 1 Cs pz 90 0.399216 1 Cs py - 85 -0.139036 1 Cs pz 88 0.138614 1 Cs pz - 84 0.111530 1 Cs py 87 -0.111191 1 Cs py - - Vector 37 Occ=0.000000D+00 E= 7.312432D-02 - MO Center= -6.6D-07, -1.7D-06, 1.6D-06, r^2= 1.9D+01 + 94 1.926527 1 Cs pz 97 -1.090455 1 Cs pz + 93 0.755068 1 Cs py 92 0.579049 1 Cs px + 91 -0.572278 1 Cs pz 96 -0.427384 1 Cs py + 95 -0.327754 1 Cs px 90 -0.224294 1 Cs py + 89 -0.172007 1 Cs px 85 -0.159878 1 Cs pz + + Vector 37 Occ=0.000000D+00 E= 7.312443D-02 + MO Center= -1.3D-09, 5.1D-09, 3.5D-10, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 171 0.829951 1 Cs d 1 169 -0.502958 1 Cs d -1 - 168 0.288590 1 Cs d -2 170 -0.233873 1 Cs d 0 - 172 -0.220172 1 Cs d 2 161 0.128189 1 Cs d 1 - 166 -0.120901 1 Cs d 1 159 -0.077684 1 Cs d -1 - 164 0.073267 1 Cs d -1 158 0.044574 1 Cs d -2 - - Vector 38 Occ=0.000000D+00 E= 7.312434D-02 - MO Center= -8.0D-06, 7.7D-06, 6.0D-06, r^2= 1.9D+01 + 168 0.833686 1 Cs d -2 169 0.456437 1 Cs d -1 + 171 -0.442333 1 Cs d 1 172 0.135797 1 Cs d 2 + 158 0.128765 1 Cs d -2 163 -0.121445 1 Cs d -2 + 170 -0.103809 1 Cs d 0 159 0.070498 1 Cs d -1 + 161 -0.068320 1 Cs d 1 164 -0.066491 1 Cs d -1 + + Vector 38 Occ=0.000000D+00 E= 7.312443D-02 + MO Center= -6.2D-09, 3.7D-09, -1.7D-09, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 170 0.883628 1 Cs d 0 168 0.441783 1 Cs d -2 - 169 0.288480 1 Cs d -1 171 0.259871 1 Cs d 1 - 160 0.136479 1 Cs d 0 165 -0.128720 1 Cs d 0 - 158 0.068235 1 Cs d -2 163 -0.064356 1 Cs d -2 - 159 0.044557 1 Cs d -1 164 -0.042024 1 Cs d -1 - - Vector 39 Occ=0.000000D+00 E= 7.312435D-02 - MO Center= -7.3D-06, 1.3D-05, 6.4D-06, r^2= 1.9D+01 + 172 0.772504 1 Cs d 2 170 -0.494981 1 Cs d 0 + 169 0.374114 1 Cs d -1 171 0.306019 1 Cs d 1 + 168 -0.229925 1 Cs d -2 162 0.119316 1 Cs d 2 + 167 -0.112533 1 Cs d 2 160 -0.076451 1 Cs d 0 + 165 0.072105 1 Cs d 0 159 0.057783 1 Cs d -1 + + Vector 39 Occ=0.000000D+00 E= 7.312443D-02 + MO Center= -2.5D-09, 5.5D-09, -3.7D-09, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 172 0.652826 1 Cs d 2 169 -0.590656 1 Cs d -1 - 168 0.486641 1 Cs d -2 171 -0.332529 1 Cs d 1 - 162 0.100832 1 Cs d 2 167 -0.095100 1 Cs d 2 - 159 -0.091229 1 Cs d -1 164 0.086043 1 Cs d -1 - 170 0.076099 1 Cs d 0 158 0.075163 1 Cs d -2 - - Vector 40 Occ=0.000000D+00 E= 7.312435D-02 - MO Center= 2.1D-07, 1.8D-06, -2.3D-06, r^2= 1.9D+01 + 171 0.728545 1 Cs d 1 172 -0.548532 1 Cs d 2 + 170 -0.394233 1 Cs d 0 168 0.313158 1 Cs d -2 + 169 0.207583 1 Cs d -1 161 0.112526 1 Cs d 1 + 166 -0.106129 1 Cs d 1 162 -0.084723 1 Cs d 2 + 167 0.079906 1 Cs d 2 160 -0.060891 1 Cs d 0 + + Vector 40 Occ=0.000000D+00 E= 7.312443D-02 + MO Center= -2.0D-09, 7.1D-09, 3.1D-10, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 169 0.636354 1 Cs d -1 168 0.624575 1 Cs d -2 - 170 -0.532554 1 Cs d 0 172 0.209993 1 Cs d 2 - 159 0.098287 1 Cs d -1 158 0.096468 1 Cs d -2 - 164 -0.092699 1 Cs d -1 163 -0.090983 1 Cs d -2 - 160 -0.082255 1 Cs d 0 165 0.077578 1 Cs d 0 - - Vector 41 Occ=0.000000D+00 E= 7.312437D-02 - MO Center= -1.0D-05, 8.0D-06, 5.7D-06, r^2= 1.9D+01 + 171 0.521977 1 Cs d 1 170 0.506955 1 Cs d 0 + 168 0.483730 1 Cs d -2 172 0.454604 1 Cs d 2 + 169 -0.397642 1 Cs d -1 161 0.080621 1 Cs d 1 + 160 0.078301 1 Cs d 0 166 -0.076038 1 Cs d 1 + 158 0.074714 1 Cs d -2 165 -0.073850 1 Cs d 0 + + Vector 41 Occ=0.000000D+00 E= 7.312443D-02 + MO Center= -5.5D-10, 4.2D-09, 2.8D-09, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 172 0.779725 1 Cs d 2 171 0.505790 1 Cs d 1 - 168 -0.472093 1 Cs d -2 169 0.195535 1 Cs d -1 - 162 0.120431 1 Cs d 2 167 -0.113585 1 Cs d 2 - 161 0.078121 1 Cs d 1 166 -0.073680 1 Cs d 1 - 158 -0.072917 1 Cs d -2 163 0.068771 1 Cs d -2 - - Vector 42 Occ=0.000000D+00 E= 1.144616D-01 - MO Center= 6.0D-06, -6.6D-06, -4.1D-06, r^2= 3.6D+01 + 169 0.760747 1 Cs d -1 170 0.678260 1 Cs d 0 + 168 -0.219734 1 Cs d -2 171 0.188943 1 Cs d 1 + 159 0.117500 1 Cs d -1 164 -0.110820 1 Cs d -1 + 160 0.104759 1 Cs d 0 165 -0.098804 1 Cs d 0 + 172 -0.074075 1 Cs d 2 158 -0.033939 1 Cs d -2 + + Vector 42 Occ=0.000000D+00 E= 1.144618D-01 + MO Center= 2.9D-09, -6.0D-09, 4.6D-10, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -5.521050 1 Cs s 28 5.283725 1 Cs s - 30 3.060302 1 Cs s 27 -1.951433 1 Cs s - 31 -0.886051 1 Cs s 25 -0.442533 1 Cs s - 24 0.295255 1 Cs s 26 0.238052 1 Cs s + 29 -5.521048 1 Cs s 28 5.283725 1 Cs s + 30 3.060300 1 Cs s 27 -1.951434 1 Cs s + 31 -0.886050 1 Cs s 25 -0.442534 1 Cs s + 24 0.295255 1 Cs s 26 0.238053 1 Cs s 21 -0.110010 1 Cs s 23 0.084432 1 Cs s - - Vector 43 Occ=0.000000D+00 E= 1.548134D-01 - MO Center= 4.3D-07, -5.2D-06, -4.2D-06, r^2= 2.3D+01 + + Vector 43 Occ=0.000000D+00 E= 1.548136D-01 + MO Center= 1.5D-09, -6.3D-09, -9.6D-11, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 2.745901 1 Cs px 92 -2.223760 1 Cs px - 86 -0.965629 1 Cs px 90 -0.767936 1 Cs py - 95 0.769805 1 Cs px 93 0.621910 1 Cs py - 87 0.270054 1 Cs py 96 -0.215288 1 Cs py - 80 -0.203965 1 Cs px 77 0.120952 1 Cs px - - Vector 44 Occ=0.000000D+00 E= 1.548134D-01 - MO Center= 6.1D-06, -3.3D-06, -9.5D-07, r^2= 2.3D+01 + 89 2.563686 1 Cs px 92 -2.076193 1 Cs px + 91 1.166977 1 Cs pz 94 -0.945073 1 Cs pz + 86 -0.901551 1 Cs px 95 0.718721 1 Cs px + 90 0.446026 1 Cs py 88 -0.410382 1 Cs pz + 93 -0.361213 1 Cs py 97 0.327158 1 Cs pz + + Vector 44 Occ=0.000000D+00 E= 1.548136D-01 + MO Center= 2.2D-09, -1.2D-09, -2.2D-11, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 90 2.148425 1 Cs py 91 1.763236 1 Cs pz - 93 -1.739896 1 Cs py 94 -1.427952 1 Cs pz - 87 -0.755519 1 Cs py 89 0.639158 1 Cs px - 88 -0.620064 1 Cs pz 96 0.602304 1 Cs py - 92 -0.517620 1 Cs px 97 0.494318 1 Cs pz - - Vector 45 Occ=0.000000D+00 E= 1.548134D-01 - MO Center= 5.7D-06, -6.7D-06, -4.0D-06, r^2= 2.3D+01 + 90 2.812254 1 Cs py 93 -2.277495 1 Cs py + 87 -0.988963 1 Cs py 96 0.788406 1 Cs py + 89 -0.338250 1 Cs px 91 -0.331772 1 Cs pz + 92 0.273931 1 Cs px 94 0.268685 1 Cs pz + 81 -0.208894 1 Cs py 78 0.123875 1 Cs py + + Vector 45 Occ=0.000000D+00 E= 1.548136D-01 + MO Center= 2.4D-09, -6.0D-09, 1.3D-09, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 2.240691 1 Cs pz 94 -1.814617 1 Cs pz - 90 -1.711081 1 Cs py 93 1.385714 1 Cs py - 88 -0.787966 1 Cs pz 97 0.628171 1 Cs pz - 87 0.601722 1 Cs py 96 -0.479696 1 Cs py - 89 -0.429841 1 Cs px 92 0.348106 1 Cs px - + 91 2.580959 1 Cs pz 94 -2.090181 1 Cs pz + 89 -1.202647 1 Cs px 92 0.973960 1 Cs px + 88 -0.907625 1 Cs pz 97 0.723563 1 Cs pz + 86 0.422926 1 Cs px 95 -0.337158 1 Cs px + 82 -0.191713 1 Cs pz 90 0.159835 1 Cs py + Vector 46 Occ=0.000000D+00 E= 1.717573D-01 - MO Center= -3.6D-07, -1.4D-06, 1.2D-06, r^2= 9.9D+00 + MO Center= -2.4D-09, 5.4D-09, -2.6D-09, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 166 0.941161 1 Cs d 1 171 -0.723050 1 Cs d 1 - 164 -0.510744 1 Cs d -1 169 0.392380 1 Cs d -1 - 163 0.287868 1 Cs d -2 165 -0.231346 1 Cs d 0 - 168 -0.221155 1 Cs d -2 167 -0.211998 1 Cs d 2 - 170 0.177732 1 Cs d 0 172 0.162868 1 Cs d 2 - + 163 0.752385 1 Cs d -2 167 0.692547 1 Cs d 2 + 168 -0.578021 1 Cs d -2 172 -0.532051 1 Cs d 2 + 164 0.501255 1 Cs d -1 169 -0.385090 1 Cs d -1 + 166 0.175199 1 Cs d 1 171 -0.134597 1 Cs d 1 + 158 0.115722 1 Cs d -2 153 0.106679 1 Cs d -2 + Vector 47 Occ=0.000000D+00 E= 1.717573D-01 - MO Center= -5.5D-06, 5.1D-06, 3.8D-06, r^2= 9.9D+00 + MO Center= -3.4D-09, 3.2D-09, -8.5D-10, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 167 0.873261 1 Cs d 2 172 -0.670884 1 Cs d 2 - 164 -0.480278 1 Cs d -1 163 0.383521 1 Cs d -2 - 169 0.368975 1 Cs d -1 165 -0.342353 1 Cs d 0 - 168 -0.294641 1 Cs d -2 166 -0.265390 1 Cs d 1 - 170 0.263013 1 Cs d 0 171 0.203887 1 Cs d 1 - + 165 0.925670 1 Cs d 0 170 -0.711148 1 Cs d 0 + 166 -0.441752 1 Cs d 1 164 -0.372572 1 Cs d -1 + 163 0.370334 1 Cs d -2 171 0.339377 1 Cs d 1 + 169 0.286229 1 Cs d -1 168 -0.284510 1 Cs d -2 + 160 0.142374 1 Cs d 0 155 0.131248 1 Cs d 0 + Vector 48 Occ=0.000000D+00 E= 1.717573D-01 - MO Center= -6.0D-06, 6.6D-06, 3.0D-06, r^2= 9.9D+00 + MO Center= 1.4D-09, 4.2D-09, -6.8D-10, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 165 0.931835 1 Cs d 0 170 -0.715885 1 Cs d 0 - 163 0.672808 1 Cs d -2 168 -0.516887 1 Cs d -2 - 160 0.143323 1 Cs d 0 155 0.132122 1 Cs d 0 - 158 0.103483 1 Cs d -2 153 0.095396 1 Cs d -2 - 167 0.075284 1 Cs d 2 150 -0.064437 1 Cs d 0 - + 163 0.692930 1 Cs d -2 164 -0.694882 1 Cs d -1 + 168 -0.532345 1 Cs d -2 169 0.533845 1 Cs d -1 + 165 -0.424758 1 Cs d 0 167 -0.330321 1 Cs d 2 + 170 0.326321 1 Cs d 0 166 0.274647 1 Cs d 1 + 172 0.253770 1 Cs d 2 171 -0.210998 1 Cs d 1 + Vector 49 Occ=0.000000D+00 E= 1.717573D-01 - MO Center= -6.3D-06, 5.5D-06, 4.5D-06, r^2= 9.9D+00 + MO Center= -2.3D-09, -2.0D-10, 2.9D-10, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 167 0.714794 1 Cs d 2 166 0.605273 1 Cs d 1 - 172 -0.549143 1 Cs d 2 164 0.502601 1 Cs d -1 - 171 -0.465003 1 Cs d 1 163 -0.393214 1 Cs d -2 - 169 -0.386124 1 Cs d -1 168 0.302088 1 Cs d -2 - 165 0.208482 1 Cs d 0 170 -0.160167 1 Cs d 0 - + 166 0.993508 1 Cs d 1 171 -0.763265 1 Cs d 1 + 165 0.538058 1 Cs d 0 170 -0.413364 1 Cs d 0 + 167 -0.197191 1 Cs d 2 161 0.152808 1 Cs d 1 + 172 0.151493 1 Cs d 2 156 0.140867 1 Cs d 1 + 163 -0.085301 1 Cs d -2 160 0.082757 1 Cs d 0 + Vector 50 Occ=0.000000D+00 E= 1.717573D-01 - MO Center= 1.2D-06, 3.0D-06, -8.4D-07, r^2= 9.9D+00 + MO Center= -1.2D-09, 4.5D-09, 2.4D-09, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 164 0.764037 1 Cs d -1 163 0.700523 1 Cs d -2 - 169 -0.586974 1 Cs d -1 168 -0.538179 1 Cs d -2 - 165 -0.495447 1 Cs d 0 170 0.380628 1 Cs d 0 - 159 0.117514 1 Cs d -1 154 0.108331 1 Cs d -1 - 158 0.107745 1 Cs d -2 153 0.099325 1 Cs d -2 - - Vector 51 Occ=0.000000D+00 E= 3.071339D-01 - MO Center= -3.1D-07, -2.9D-08, 4.8D-07, r^2= 7.9D+00 + 167 0.836869 1 Cs d 2 164 -0.670670 1 Cs d -1 + 172 -0.642926 1 Cs d 2 169 0.515244 1 Cs d -1 + 163 -0.370563 1 Cs d -2 168 0.284686 1 Cs d -2 + 166 0.199117 1 Cs d 1 171 -0.152972 1 Cs d 1 + 162 0.128716 1 Cs d 2 157 0.118657 1 Cs d 2 + + Vector 51 Occ=0.000000D+00 E= 3.071341D-01 + MO Center= -2.8D-10, 5.3D-10, 2.3D-11, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 197 0.749373 1 Cs f 0 199 -0.564181 1 Cs f 2 - 195 -0.503564 1 Cs f -2 200 -0.209111 1 Cs f 3 - 196 0.149812 1 Cs f -1 190 -0.132036 1 Cs f 0 - 192 0.099406 1 Cs f 2 188 0.088726 1 Cs f -2 - 194 0.074812 1 Cs f -3 183 0.067066 1 Cs f 0 - - Vector 52 Occ=0.000000D+00 E= 3.071339D-01 - MO Center= -1.9D-07, 3.0D-07, 3.6D-07, r^2= 7.9D+00 + 200 0.799936 1 Cs f 3 194 0.499188 1 Cs f -3 + 195 0.474571 1 Cs f -2 197 0.157598 1 Cs f 0 + 196 0.154452 1 Cs f -1 199 -0.149104 1 Cs f 2 + 198 0.141924 1 Cs f 1 193 -0.140945 1 Cs f 3 + 187 -0.087955 1 Cs f -3 188 -0.083617 1 Cs f -2 + + Vector 52 Occ=0.000000D+00 E= 3.071341D-01 + MO Center= -1.9D-10, 5.4D-10, -4.8D-11, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 194 0.664633 1 Cs f -3 198 0.665284 1 Cs f 1 - 199 0.310032 1 Cs f 2 200 0.293923 1 Cs f 3 - 197 0.282738 1 Cs f 0 196 -0.239021 1 Cs f -1 - 187 -0.117105 1 Cs f -3 191 -0.117220 1 Cs f 1 - 180 0.059482 1 Cs f -3 184 0.059540 1 Cs f 1 - - Vector 53 Occ=0.000000D+00 E= 3.071339D-01 - MO Center= -5.4D-07, 6.2D-07, 3.3D-07, r^2= 7.9D+00 + 199 0.774536 1 Cs f 2 195 0.577582 1 Cs f -2 + 197 0.386280 1 Cs f 0 194 -0.246170 1 Cs f -3 + 198 -0.172594 1 Cs f 1 196 -0.170241 1 Cs f -1 + 192 -0.136470 1 Cs f 2 188 -0.101767 1 Cs f -2 + 185 0.069318 1 Cs f 2 190 -0.068061 1 Cs f 0 + + Vector 53 Occ=0.000000D+00 E= 3.071341D-01 + MO Center= -5.8D-11, 2.2D-10, 1.1D-10, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 195 0.749512 1 Cs f -2 196 0.497830 1 Cs f -1 - 197 0.479001 1 Cs f 0 194 -0.294216 1 Cs f -3 - 198 0.252880 1 Cs f 1 188 -0.132061 1 Cs f -2 - 200 0.125493 1 Cs f 3 189 -0.087715 1 Cs f -1 - 190 -0.084398 1 Cs f 0 181 0.067078 1 Cs f -2 - - Vector 54 Occ=0.000000D+00 E= 3.071339D-01 - MO Center= -2.6D-07, 4.0D-07, 2.5D-07, r^2= 7.9D+00 + 196 0.762558 1 Cs f -1 197 0.663639 1 Cs f 0 + 199 -0.284802 1 Cs f 2 200 -0.277973 1 Cs f 3 + 189 -0.134359 1 Cs f -1 190 -0.116930 1 Cs f 0 + 194 -0.115064 1 Cs f -3 198 -0.091494 1 Cs f 1 + 182 0.068246 1 Cs f -1 183 0.059393 1 Cs f 0 + + Vector 54 Occ=0.000000D+00 E= 3.071341D-01 + MO Center= -1.5D-10, 1.3D-10, -6.2D-11, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 196 0.811047 1 Cs f -1 200 0.356320 1 Cs f 3 - 199 0.352697 1 Cs f 2 195 -0.348516 1 Cs f -2 - 198 -0.303130 1 Cs f 1 194 0.280518 1 Cs f -3 - 189 -0.142903 1 Cs f -1 182 0.072585 1 Cs f -1 - 197 -0.064598 1 Cs f 0 193 -0.062782 1 Cs f 3 - - Vector 55 Occ=0.000000D+00 E= 3.071339D-01 - MO Center= -5.4D-07, 4.6D-07, 2.0D-07, r^2= 7.9D+00 + 198 0.872370 1 Cs f 1 197 0.373737 1 Cs f 0 + 196 -0.360028 1 Cs f -1 194 -0.354956 1 Cs f -3 + 199 -0.217025 1 Cs f 2 191 -0.153708 1 Cs f 1 + 184 0.078073 1 Cs f 1 190 -0.065851 1 Cs f 0 + 189 0.063435 1 Cs f -1 187 0.062542 1 Cs f -3 + + Vector 55 Occ=0.000000D+00 E= 3.071341D-01 + MO Center= -2.5D-10, 4.1D-10, -2.2D-11, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 194 0.582953 1 Cs f -3 198 -0.528105 1 Cs f 1 - 199 -0.491120 1 Cs f 2 195 0.453894 1 Cs f -2 - 200 0.345035 1 Cs f 3 196 -0.142554 1 Cs f -1 - 187 -0.102714 1 Cs f -3 191 0.093050 1 Cs f 1 - 192 0.086533 1 Cs f 2 188 -0.079974 1 Cs f -2 - - Vector 56 Occ=0.000000D+00 E= 3.071339D-01 - MO Center= -1.8D-07, 3.9D-07, 9.6D-08, r^2= 7.9D+00 + 199 0.646944 1 Cs f 2 195 -0.542625 1 Cs f -2 + 196 0.485445 1 Cs f -1 198 0.407834 1 Cs f 1 + 200 0.295429 1 Cs f 3 192 -0.113988 1 Cs f 2 + 188 0.095608 1 Cs f -2 189 -0.085533 1 Cs f -1 + 191 -0.071858 1 Cs f 1 185 0.057899 1 Cs f 2 + + Vector 56 Occ=0.000000D+00 E= 3.071341D-01 + MO Center= -2.4D-11, 2.0D-10, -2.8D-10, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 199 0.591106 1 Cs f 2 197 0.573058 1 Cs f 0 - 198 -0.552415 1 Cs f 1 196 -0.416520 1 Cs f -1 - 194 -0.175777 1 Cs f -3 200 0.134237 1 Cs f 3 - 192 -0.104150 1 Cs f 2 190 -0.100970 1 Cs f 0 - 191 0.097333 1 Cs f 1 189 0.073389 1 Cs f -1 - - Vector 57 Occ=0.000000D+00 E= 3.071339D-01 - MO Center= -2.9D-07, 5.5D-07, -1.6D-07, r^2= 7.9D+00 + 197 -0.615458 1 Cs f 0 195 0.580880 1 Cs f -2 + 196 0.416801 1 Cs f -1 198 0.415785 1 Cs f 1 + 200 -0.376097 1 Cs f 3 190 0.108441 1 Cs f 0 + 188 -0.102348 1 Cs f -2 189 -0.073438 1 Cs f -1 + 191 -0.073259 1 Cs f 1 193 0.066267 1 Cs f 3 + + Vector 57 Occ=0.000000D+00 E= 3.071341D-01 + MO Center= -2.0D-10, 4.2D-10, 8.8D-11, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 200 0.891893 1 Cs f 3 194 -0.471225 1 Cs f -3 - 199 -0.275470 1 Cs f 2 195 -0.247169 1 Cs f -2 - 196 -0.162337 1 Cs f -1 193 -0.157147 1 Cs f 3 - 198 0.150695 1 Cs f 1 187 0.083028 1 Cs f -3 - 186 0.079820 1 Cs f 3 192 0.048537 1 Cs f 2 - - Vector 58 Occ=0.000000D+00 E= 3.879158D-01 - MO Center= 1.4D-06, -1.6D-06, -9.0D-07, r^2= 1.4D+01 + 194 0.869551 1 Cs f -3 200 -0.506144 1 Cs f 3 + 197 0.263599 1 Cs f 0 198 0.216412 1 Cs f 1 + 199 0.188218 1 Cs f 2 196 -0.178995 1 Cs f -1 + 187 -0.153211 1 Cs f -3 195 -0.096368 1 Cs f -2 + 193 0.089180 1 Cs f 3 180 0.077821 1 Cs f -3 + + Vector 58 Occ=0.000000D+00 E= 3.879159D-01 + MO Center= 6.1D-10, -1.3D-09, 1.3D-10, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 6.707865 1 Cs s 28 -6.080047 1 Cs s - 26 -3.739901 1 Cs s 29 3.698372 1 Cs s - 30 -1.706982 1 Cs s 25 0.615015 1 Cs s + 27 6.707865 1 Cs s 28 -6.080046 1 Cs s + 26 -3.739902 1 Cs s 29 3.698371 1 Cs s + 30 -1.706981 1 Cs s 25 0.615015 1 Cs s 23 0.568458 1 Cs s 31 0.479476 1 Cs s 22 -0.248267 1 Cs s 24 -0.137175 1 Cs s - - Vector 59 Occ=0.000000D+00 E= 4.571884D-01 - MO Center= -2.3D-07, 1.6D-08, 1.5D-07, r^2= 6.9D+00 + + Vector 59 Occ=0.000000D+00 E= 4.571885D-01 + MO Center= -1.1D-10, 1.2D-10, -1.2D-11, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 166 1.311923 1 Cs d 1 161 -1.118330 1 Cs d 1 - 164 -0.599961 1 Cs d -1 171 -0.557167 1 Cs d 1 - 159 0.511428 1 Cs d -1 163 0.408300 1 Cs d -2 - 158 -0.348049 1 Cs d -2 167 -0.265573 1 Cs d 2 - 169 0.254800 1 Cs d -1 165 -0.233245 1 Cs d 0 - - Vector 60 Occ=0.000000D+00 E= 4.571884D-01 - MO Center= -1.3D-07, 2.6D-07, 1.4D-07, r^2= 6.9D+00 + 165 1.086997 1 Cs d 0 160 -0.926595 1 Cs d 0 + 167 -0.756262 1 Cs d 2 166 0.697729 1 Cs d 1 + 162 0.644665 1 Cs d 2 161 -0.594769 1 Cs d 1 + 170 -0.461642 1 Cs d 0 163 -0.362984 1 Cs d -2 + 172 0.321180 1 Cs d 2 158 0.309420 1 Cs d -2 + + Vector 60 Occ=0.000000D+00 E= 4.571885D-01 + MO Center= -1.1D-10, 3.5D-10, -6.7D-11, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 164 1.211925 1 Cs d -1 159 -1.033088 1 Cs d -1 - 163 0.803031 1 Cs d -2 158 -0.684532 1 Cs d -2 - 169 -0.514697 1 Cs d -1 167 -0.365609 1 Cs d 2 - 168 -0.341043 1 Cs d -2 162 0.311658 1 Cs d 2 - 166 0.270871 1 Cs d 1 161 -0.230900 1 Cs d 1 - - Vector 61 Occ=0.000000D+00 E= 4.571884D-01 - MO Center= -2.2D-07, -5.3D-08, 6.6D-08, r^2= 6.9D+00 + 164 0.959355 1 Cs d -1 167 0.926014 1 Cs d 2 + 159 -0.817788 1 Cs d -1 162 -0.789367 1 Cs d 2 + 165 0.663481 1 Cs d 0 160 -0.565575 1 Cs d 0 + 169 -0.407433 1 Cs d -1 172 -0.393273 1 Cs d 2 + 163 0.346671 1 Cs d -2 158 -0.295515 1 Cs d -2 + + Vector 61 Occ=0.000000D+00 E= 4.571885D-01 + MO Center= -1.0D-10, 2.6D-10, -1.1D-10, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 165 1.011896 1 Cs d 0 160 -0.862576 1 Cs d 0 - 163 -0.809844 1 Cs d -2 167 -0.776864 1 Cs d 2 - 158 0.690340 1 Cs d -2 162 0.662226 1 Cs d 2 - 170 -0.429747 1 Cs d 0 168 0.343936 1 Cs d -2 - 172 0.329930 1 Cs d 2 166 0.295561 1 Cs d 1 - - Vector 62 Occ=0.000000D+00 E= 4.571884D-01 - MO Center= 9.3D-07, 2.5D-07, -5.1D-07, r^2= 6.9D+00 + 166 0.863773 1 Cs d 1 163 0.782555 1 Cs d -2 + 161 -0.736311 1 Cs d 1 158 -0.667078 1 Cs d -2 + 165 -0.659460 1 Cs d 0 160 0.562147 1 Cs d 0 + 167 -0.544598 1 Cs d 2 164 0.531759 1 Cs d -1 + 162 0.464235 1 Cs d 2 159 -0.453291 1 Cs d -1 + + Vector 62 Occ=0.000000D+00 E= 4.571885D-01 + MO Center= -4.2D-11, 2.5D-10, 3.5D-11, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 163 0.922114 1 Cs d -2 158 -0.786042 1 Cs d -2 - 164 -0.733372 1 Cs d -1 166 -0.633399 1 Cs d 1 - 159 0.625153 1 Cs d -1 165 0.546048 1 Cs d 0 - 161 0.539931 1 Cs d 1 167 -0.534085 1 Cs d 2 - 160 -0.465470 1 Cs d 0 162 0.455273 1 Cs d 2 - - Vector 63 Occ=0.000000D+00 E= 4.571884D-01 - MO Center= -1.4D-07, 4.1D-07, 1.6D-07, r^2= 6.9D+00 + 164 1.058365 1 Cs d -1 159 -0.902188 1 Cs d -1 + 166 -0.741073 1 Cs d 1 167 -0.675271 1 Cs d 2 + 161 0.631717 1 Cs d 1 162 0.575625 1 Cs d 2 + 163 -0.480260 1 Cs d -2 169 -0.449482 1 Cs d -1 + 158 0.409391 1 Cs d -2 171 0.314729 1 Cs d 1 + + Vector 63 Occ=0.000000D+00 E= 4.571885D-01 + MO Center= -2.1D-10, 2.6D-10, 4.3D-11, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 167 1.131271 1 Cs d 2 165 0.971678 1 Cs d 0 - 162 -0.964336 1 Cs d 2 160 -0.828292 1 Cs d 0 - 172 -0.480444 1 Cs d 2 170 -0.412666 1 Cs d 0 - 166 0.299457 1 Cs d 1 161 -0.255267 1 Cs d 1 - 163 0.234583 1 Cs d -2 158 -0.199967 1 Cs d -2 - - Vector 64 Occ=0.000000D+00 E= 5.075914D-01 - MO Center= -2.7D-06, 1.1D-06, 5.5D-07, r^2= 9.7D+00 + 163 1.130379 1 Cs d -2 158 -0.963575 1 Cs d -2 + 166 -0.745743 1 Cs d 1 161 0.635698 1 Cs d 1 + 165 0.547092 1 Cs d 0 168 -0.480066 1 Cs d -2 + 160 -0.466360 1 Cs d 0 167 -0.436722 1 Cs d 2 + 162 0.372277 1 Cs d 2 171 0.316713 1 Cs d 1 + + Vector 64 Occ=0.000000D+00 E= 5.075917D-01 + MO Center= -1.1D-10, 2.4D-10, 1.4D-10, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 3.418610 1 Cs px 89 -2.672274 1 Cs px - 83 -1.927344 1 Cs px 92 1.339719 1 Cs px - 87 -0.819414 1 Cs py 90 0.640523 1 Cs py - 84 0.461969 1 Cs py 95 -0.411639 1 Cs px - 93 -0.321120 1 Cs py 74 0.285111 1 Cs px - - Vector 65 Occ=0.000000D+00 E= 5.075914D-01 - MO Center= 1.5D-07, 1.5D-06, 1.2D-06, r^2= 9.7D+00 + 88 3.448966 1 Cs pz 91 -2.696002 1 Cs pz + 85 -1.944458 1 Cs pz 94 1.351615 1 Cs pz + 87 0.648109 1 Cs py 90 -0.506616 1 Cs py + 97 -0.415294 1 Cs pz 84 -0.365391 1 Cs py + 76 0.287643 1 Cs pz 93 0.253987 1 Cs py + + Vector 65 Occ=0.000000D+00 E= 5.075917D-01 + MO Center= -1.1D-09, 1.5D-09, -3.3D-10, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 2.662585 1 Cs py 88 2.182077 1 Cs pz - 90 -2.081301 1 Cs py 91 -1.705696 1 Cs pz - 84 -1.501112 1 Cs py 85 -1.230212 1 Cs pz - 93 1.043440 1 Cs py 94 0.855134 1 Cs pz - 86 0.725375 1 Cs px 89 -0.567014 1 Cs px - - Vector 66 Occ=0.000000D+00 E= 5.075914D-01 - MO Center= -1.4D-07, 2.7D-07, 7.2D-08, r^2= 9.7D+00 + 87 2.697831 1 Cs py 86 -2.158722 1 Cs px + 90 -2.108852 1 Cs py 89 1.687439 1 Cs px + 84 -1.520983 1 Cs py 83 1.217044 1 Cs px + 93 1.057253 1 Cs py 92 -0.845981 1 Cs px + 88 -0.662280 1 Cs pz 91 0.517693 1 Cs pz + + Vector 66 Occ=0.000000D+00 E= 5.075917D-01 + MO Center= 2.3D-10, 4.7D-10, -4.4D-11, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 2.756243 1 Cs pz 87 -2.148532 1 Cs py - 91 -2.154511 1 Cs pz 90 1.679474 1 Cs py - 85 -1.553915 1 Cs pz 84 1.211300 1 Cs py - 94 1.080144 1 Cs pz 93 -0.841988 1 Cs py - 86 -0.404874 1 Cs px 97 -0.331882 1 Cs pz - - Vector 67 Occ=0.000000D+00 E= 7.503169D-01 - MO Center= -1.1D-07, 8.9D-08, 3.2D-08, r^2= 3.5D+00 + 86 2.766826 1 Cs px 87 2.163019 1 Cs py + 89 -2.162784 1 Cs px 90 -1.690797 1 Cs py + 83 -1.559882 1 Cs px 84 -1.219467 1 Cs py + 92 1.084291 1 Cs px 93 0.847665 1 Cs py + 95 -0.333157 1 Cs px 96 -0.260452 1 Cs py + + Vector 67 Occ=0.000000D+00 E= 7.503171D-01 + MO Center= 9.4D-12, 2.2D-11, -1.3D-11, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 190 0.764190 1 Cs f 0 188 0.752592 1 Cs f -2 - 197 -0.442360 1 Cs f 0 195 -0.435646 1 Cs f -2 - 193 0.352915 1 Cs f 3 192 -0.300664 1 Cs f 2 - 187 0.272045 1 Cs f -3 200 -0.204289 1 Cs f 3 - 199 0.174042 1 Cs f 2 194 -0.157476 1 Cs f -3 - - Vector 68 Occ=0.000000D+00 E= 7.503169D-01 - MO Center= -9.2D-08, 5.5D-08, 1.8D-07, r^2= 3.5D+00 + 189 0.844102 1 Cs f -1 188 -0.722621 1 Cs f -2 + 196 -0.488618 1 Cs f -1 195 0.418297 1 Cs f -2 + 191 -0.301434 1 Cs f 1 192 0.258092 1 Cs f 2 + 190 -0.208913 1 Cs f 0 198 0.174488 1 Cs f 1 + 199 -0.149399 1 Cs f 2 175 0.137850 1 Cs f -1 + + Vector 68 Occ=0.000000D+00 E= 7.503171D-01 + MO Center= -3.2D-11, 4.7D-11, 8.2D-12, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 191 0.784284 1 Cs f 1 187 0.704625 1 Cs f -3 - 198 -0.453991 1 Cs f 1 194 -0.407880 1 Cs f -3 - 188 -0.353394 1 Cs f -2 192 0.333942 1 Cs f 2 - 193 -0.244237 1 Cs f 3 190 0.221257 1 Cs f 0 - 195 0.204566 1 Cs f -2 199 -0.193306 1 Cs f 2 - - Vector 69 Occ=0.000000D+00 E= 7.503169D-01 - MO Center= 2.5D-08, 1.2D-07, 1.4D-08, r^2= 3.5D+00 + 187 1.076549 1 Cs f -3 194 -0.623172 1 Cs f -3 + 190 -0.435404 1 Cs f 0 193 0.252563 1 Cs f 3 + 197 0.252038 1 Cs f 0 188 -0.185059 1 Cs f -2 + 173 0.175810 1 Cs f -3 200 -0.146199 1 Cs f 3 + 189 -0.119156 1 Cs f -1 195 0.107123 1 Cs f -2 + + Vector 69 Occ=0.000000D+00 E= 7.503171D-01 + MO Center= -3.1D-11, -4.2D-12, -1.5D-11, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 192 0.810167 1 Cs f 2 190 0.604452 1 Cs f 0 - 189 -0.510448 1 Cs f -1 199 -0.468974 1 Cs f 2 - 197 -0.349894 1 Cs f 0 191 -0.305013 1 Cs f 1 - 196 0.295478 1 Cs f -1 187 -0.242059 1 Cs f -3 - 198 0.176560 1 Cs f 1 193 -0.168123 1 Cs f 3 - - Vector 70 Occ=0.000000D+00 E= 7.503169D-01 - MO Center= 5.2D-08, 2.0D-08, -3.2D-08, r^2= 3.5D+00 + 193 0.850579 1 Cs f 3 191 -0.749374 1 Cs f 1 + 200 -0.492367 1 Cs f 3 198 0.433783 1 Cs f 1 + 189 -0.253149 1 Cs f -1 190 0.217546 1 Cs f 0 + 187 -0.154873 1 Cs f -3 192 0.153146 1 Cs f 2 + 196 0.146538 1 Cs f -1 179 0.138907 1 Cs f 3 + + Vector 70 Occ=0.000000D+00 E= 7.503171D-01 + MO Center= 7.2D-12, -2.5D-11, -7.1D-12, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 189 0.912931 1 Cs f -1 192 0.604071 1 Cs f 2 - 196 -0.528460 1 Cs f -1 188 0.375714 1 Cs f -2 - 199 -0.349673 1 Cs f 2 191 -0.242747 1 Cs f 1 - 195 -0.217486 1 Cs f -2 190 -0.174447 1 Cs f 0 - 193 -0.168068 1 Cs f 3 175 0.149090 1 Cs f -1 - - Vector 71 Occ=0.000000D+00 E= 7.503169D-01 - MO Center= 3.6D-07, -9.3D-08, 2.5D-07, r^2= 3.5D+00 + 188 0.645812 1 Cs f -2 190 -0.587798 1 Cs f 0 + 191 -0.545078 1 Cs f 1 192 0.534495 1 Cs f 2 + 195 -0.373835 1 Cs f -2 197 0.340253 1 Cs f 0 + 193 -0.336980 1 Cs f 3 198 0.315524 1 Cs f 1 + 199 -0.309398 1 Cs f 2 200 0.195065 1 Cs f 3 + + Vector 71 Occ=0.000000D+00 E= 7.503171D-01 + MO Center= 1.1D-11, 4.7D-11, 1.7D-11, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 188 0.744931 1 Cs f -2 193 -0.629771 1 Cs f 3 - 189 -0.496767 1 Cs f -1 190 -0.455853 1 Cs f 0 - 195 -0.431212 1 Cs f -2 200 0.364550 1 Cs f 3 - 196 0.287559 1 Cs f -1 197 0.263876 1 Cs f 0 - 187 0.192895 1 Cs f -3 191 0.136954 1 Cs f 1 - - Vector 72 Occ=0.000000D+00 E= 7.503169D-01 - MO Center= -1.4D-07, 7.2D-08, 1.1D-08, r^2= 3.5D+00 + 192 0.783748 1 Cs f 2 189 -0.530795 1 Cs f -1 + 199 -0.453681 1 Cs f 2 190 0.443942 1 Cs f 0 + 188 -0.422311 1 Cs f -2 193 -0.417241 1 Cs f 3 + 196 0.307256 1 Cs f -1 197 -0.256980 1 Cs f 0 + 195 0.244459 1 Cs f -2 200 0.241525 1 Cs f 3 + + Vector 72 Occ=0.000000D+00 E= 7.503171D-01 + MO Center= -2.9D-11, 6.8D-11, 4.6D-12, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 187 0.854976 1 Cs f -3 191 -0.808257 1 Cs f 1 - 194 -0.494912 1 Cs f -3 198 0.467868 1 Cs f 1 - 188 -0.202541 1 Cs f -2 173 0.139625 1 Cs f -3 - 192 -0.137804 1 Cs f 2 177 -0.131996 1 Cs f 1 - 189 -0.118999 1 Cs f -1 195 0.117243 1 Cs f -2 - - Vector 73 Occ=0.000000D+00 E= 7.503169D-01 - MO Center= -9.5D-08, 2.4D-07, 1.8D-07, r^2= 3.5D+00 + 192 0.613308 1 Cs f 2 189 0.550599 1 Cs f -1 + 188 0.464066 1 Cs f -2 193 0.459650 1 Cs f 3 + 191 0.450545 1 Cs f 1 190 0.360864 1 Cs f 0 + 199 -0.355020 1 Cs f 2 196 -0.318720 1 Cs f -1 + 195 -0.268629 1 Cs f -2 200 -0.266073 1 Cs f 3 + + Vector 73 Occ=0.000000D+00 E= 7.503171D-01 + MO Center= -2.6D-11, 1.4D-11, -4.2D-12, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 193 0.906153 1 Cs f 3 200 -0.524537 1 Cs f 3 - 190 -0.475082 1 Cs f 0 192 0.468936 1 Cs f 2 - 189 -0.300275 1 Cs f -1 197 0.275006 1 Cs f 0 - 199 -0.271449 1 Cs f 2 187 0.244582 1 Cs f -3 - 188 0.183829 1 Cs f -2 196 0.173817 1 Cs f -1 - + 190 0.713358 1 Cs f 0 191 -0.554301 1 Cs f 1 + 187 0.480708 1 Cs f -3 197 -0.412935 1 Cs f 0 + 193 -0.396205 1 Cs f 3 198 0.320863 1 Cs f 1 + 192 -0.308136 1 Cs f 2 189 0.293963 1 Cs f -1 + 188 0.276929 1 Cs f -2 194 -0.278263 1 Cs f -3 + Vector 74 Occ=0.000000D+00 E= 1.197113D+00 - MO Center= -4.0D-08, 3.3D-08, 6.8D-08, r^2= 2.9D+00 + MO Center= -4.7D-11, 5.4D-11, -2.1D-11, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 212 0.597104 1 Cs g -2 215 -0.540281 1 Cs g 1 - 217 0.388712 1 Cs g 3 214 -0.289546 1 Cs g 0 - 216 0.225683 1 Cs g 2 210 -0.178557 1 Cs g -4 - 211 0.110787 1 Cs g -3 213 -0.092713 1 Cs g -1 - 218 -0.089543 1 Cs g 4 - + 214 0.673954 1 Cs g 0 210 0.538308 1 Cs g -4 + 215 -0.328691 1 Cs g 1 211 0.322042 1 Cs g -3 + 216 -0.154661 1 Cs g 2 213 -0.091208 1 Cs g -1 + 217 0.080440 1 Cs g 3 + Vector 75 Occ=0.000000D+00 E= 1.197113D+00 - MO Center= -6.3D-08, 7.5D-08, 3.6D-08, r^2= 2.9D+00 + MO Center= -1.6D-11, 8.8D-11, 1.7D-11, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 215 0.628357 1 Cs g 1 210 -0.421778 1 Cs g -4 - 213 0.408050 1 Cs g -1 214 -0.296243 1 Cs g 0 - 212 0.233410 1 Cs g -2 217 0.220099 1 Cs g 3 - 218 -0.205964 1 Cs g 4 211 -0.142080 1 Cs g -3 - 216 -0.050486 1 Cs g 2 - + 213 0.759829 1 Cs g -1 216 -0.460935 1 Cs g 2 + 212 -0.397136 1 Cs g -2 210 0.143922 1 Cs g -4 + 214 -0.120928 1 Cs g 0 218 -0.086894 1 Cs g 4 + 215 0.055947 1 Cs g 1 211 0.039173 1 Cs g -3 + Vector 76 Occ=0.000000D+00 E= 1.197113D+00 - MO Center= -3.8D-08, 1.0D-07, 4.2D-08, r^2= 2.9D+00 + MO Center= -3.7D-11, 7.9D-11, 1.1D-11, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 214 0.762575 1 Cs g 0 213 0.355746 1 Cs g -1 - 210 -0.279984 1 Cs g -4 212 0.281338 1 Cs g -2 - 216 0.239373 1 Cs g 2 211 0.220530 1 Cs g -3 - 217 -0.119049 1 Cs g 3 218 0.094093 1 Cs g 4 - + 215 0.565294 1 Cs g 1 218 0.499798 1 Cs g 4 + 212 -0.429492 1 Cs g -2 216 0.356118 1 Cs g 2 + 210 0.218111 1 Cs g -4 214 0.188051 1 Cs g 0 + 217 0.171800 1 Cs g 3 211 -0.044531 1 Cs g -3 + Vector 77 Occ=0.000000D+00 E= 1.197113D+00 - MO Center= -5.5D-08, 3.3D-08, 4.2D-08, r^2= 2.9D+00 + MO Center= -5.4D-11, 5.2D-11, -2.3D-11, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 213 0.554358 1 Cs g -1 211 -0.499915 1 Cs g -3 - 218 -0.393929 1 Cs g 4 215 -0.372891 1 Cs g 1 - 210 0.289643 1 Cs g -4 216 -0.181578 1 Cs g 2 - 214 0.123218 1 Cs g 0 217 0.088915 1 Cs g 3 - 212 -0.060539 1 Cs g -2 - + 215 0.566518 1 Cs g 1 212 0.431596 1 Cs g -2 + 211 0.389723 1 Cs g -3 214 0.376524 1 Cs g 0 + 210 -0.317011 1 Cs g -4 213 0.212690 1 Cs g -1 + 217 -0.162440 1 Cs g 3 218 -0.114373 1 Cs g 4 + 216 -0.094878 1 Cs g 2 + Vector 78 Occ=0.000000D+00 E= 1.197113D+00 - MO Center= -9.4D-08, 9.0D-08, 5.6D-08, r^2= 2.9D+00 + MO Center= -4.9D-11, 9.6D-11, -1.2D-11, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 218 -0.612826 1 Cs g 4 216 0.588882 1 Cs g 2 - 211 0.327576 1 Cs g -3 210 0.320668 1 Cs g -4 - 215 0.182784 1 Cs g 1 212 -0.158580 1 Cs g -2 - 217 0.060873 1 Cs g 3 - + 212 0.536284 1 Cs g -2 210 0.504163 1 Cs g -4 + 217 0.386902 1 Cs g 3 211 -0.316990 1 Cs g -3 + 213 0.266921 1 Cs g -1 218 -0.213904 1 Cs g 4 + 216 0.200729 1 Cs g 2 215 0.174854 1 Cs g 1 + 214 -0.123486 1 Cs g 0 + Vector 79 Occ=0.000000D+00 E= 1.197113D+00 - MO Center= -4.5D-08, 5.9D-08, 6.4D-09, r^2= 2.9D+00 + MO Center= -2.7D-11, 7.6D-11, -2.4D-11, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 216 0.548342 1 Cs g 2 213 0.388527 1 Cs g -1 - 214 -0.372256 1 Cs g 0 218 0.346466 1 Cs g 4 - 212 -0.324329 1 Cs g -2 217 -0.284565 1 Cs g 3 - 215 -0.212241 1 Cs g 1 210 -0.206104 1 Cs g -4 - 211 -0.105530 1 Cs g -3 - + 211 0.616425 1 Cs g -3 214 -0.387073 1 Cs g 0 + 218 0.375271 1 Cs g 4 216 0.346671 1 Cs g 2 + 213 0.253062 1 Cs g -1 215 -0.235608 1 Cs g 1 + 212 0.202039 1 Cs g -2 210 0.154969 1 Cs g -4 + 217 -0.140973 1 Cs g 3 + Vector 80 Occ=0.000000D+00 E= 1.197113D+00 - MO Center= -9.1D-08, 9.3D-08, 8.1D-08, r^2= 2.9D+00 + MO Center= -3.5D-11, 6.0D-11, 2.7D-11, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 217 0.609855 1 Cs g 3 211 -0.429589 1 Cs g -3 - 218 0.376855 1 Cs g 4 216 0.367652 1 Cs g 2 - 214 0.227119 1 Cs g 0 210 0.218053 1 Cs g -4 - 215 0.203471 1 Cs g 1 213 -0.131169 1 Cs g -1 - 212 -0.060671 1 Cs g -2 - + 218 0.615699 1 Cs g 4 211 -0.400828 1 Cs g -3 + 213 0.315723 1 Cs g -1 214 0.307031 1 Cs g 0 + 215 -0.304767 1 Cs g 1 212 0.291651 1 Cs g -2 + 210 -0.274847 1 Cs g -4 216 -0.084442 1 Cs g 2 + 217 0.027609 1 Cs g 3 + Vector 81 Occ=0.000000D+00 E= 1.197113D+00 - MO Center= -4.4D-08, 5.2D-08, 3.7D-09, r^2= 2.9D+00 + MO Center= 3.8D-13, 7.2D-11, -2.9D-11, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 210 0.611281 1 Cs g -4 212 0.569268 1 Cs g -2 - 217 -0.348534 1 Cs g 3 218 0.257781 1 Cs g 4 - 215 0.217624 1 Cs g 1 213 0.173518 1 Cs g -1 - 214 -0.163807 1 Cs g 0 216 0.069809 1 Cs g 2 - + 216 0.674733 1 Cs g 2 218 -0.395917 1 Cs g 4 + 213 0.359025 1 Cs g -1 214 0.299598 1 Cs g 0 + 215 -0.225257 1 Cs g 1 212 -0.214638 1 Cs g -2 + 210 -0.203056 1 Cs g -4 217 -0.133183 1 Cs g 3 + 211 -0.092856 1 Cs g -3 + Vector 82 Occ=0.000000D+00 E= 1.197113D+00 - MO Center= -1.9D-07, 7.9D-08, 8.5D-08, r^2= 2.9D+00 + MO Center= -4.5D-11, 8.1D-11, 2.2D-11, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 211 0.600695 1 Cs g -3 217 0.442011 1 Cs g 3 - 213 0.433035 1 Cs g -1 218 0.276650 1 Cs g 4 - 216 -0.252626 1 Cs g 2 210 0.237679 1 Cs g -4 - 212 -0.207753 1 Cs g -2 214 -0.098810 1 Cs g 0 - 215 -0.039700 1 Cs g 1 - + 217 0.862920 1 Cs g 3 210 -0.376230 1 Cs g -4 + 211 0.293622 1 Cs g -3 215 -0.117038 1 Cs g 1 + 212 -0.082576 1 Cs g -2 218 -0.043018 1 Cs g 4 + Vector 83 Occ=0.000000D+00 E= 1.505800D+00 - MO Center= 1.4D-07, -1.7D-07, -7.8D-08, r^2= 4.7D+00 + MO Center= 2.2D-10, -4.5D-10, 5.7D-12, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 7.549226 1 Cs s 25 -6.847310 1 Cs s - 27 -5.644847 1 Cs s 24 3.406679 1 Cs s + 26 7.549225 1 Cs s 25 -6.847310 1 Cs s + 27 -5.644847 1 Cs s 24 3.406680 1 Cs s 28 3.402034 1 Cs s 29 -1.841532 1 Cs s 30 0.843543 1 Cs s 21 -0.719008 1 Cs s 23 -0.603200 1 Cs s 22 0.431704 1 Cs s - - Vector 84 Occ=0.000000D+00 E= 1.584722D+00 - MO Center= 3.9D-05, -9.5D-06, -2.2D-05, r^2= 2.0D+00 + + Vector 84 Occ=0.000000D+00 E= 1.584723D+00 + MO Center= 6.1D-09, -6.5D-08, 2.3D-08, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 190 0.685523 1 Cs f 0 193 0.615255 1 Cs f 3 - 183 -0.598375 1 Cs f 0 186 -0.537039 1 Cs f 3 - 187 0.405739 1 Cs f -3 188 -0.391672 1 Cs f -2 - 180 -0.354159 1 Cs f -3 181 0.341880 1 Cs f -2 - 191 0.267792 1 Cs f 1 197 -0.266693 1 Cs f 0 - - Vector 85 Occ=0.000000D+00 E= 1.584722D+00 - MO Center= 7.0D-05, -4.0D-05, -5.0D-05, r^2= 2.0D+00 + 192 0.659721 1 Cs f 2 189 0.598254 1 Cs f -1 + 185 -0.575853 1 Cs f 2 191 -0.530008 1 Cs f 1 + 182 -0.522200 1 Cs f -1 184 0.462630 1 Cs f 1 + 187 0.366112 1 Cs f -3 193 -0.365394 1 Cs f 3 + 180 -0.319570 1 Cs f -3 186 0.318943 1 Cs f 3 + + Vector 85 Occ=0.000000D+00 E= 1.584723D+00 + MO Center= 3.0D-08, -4.2D-08, -3.6D-08, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 188 0.817007 1 Cs f -2 191 0.765178 1 Cs f 1 - 181 -0.713144 1 Cs f -2 184 -0.667903 1 Cs f 1 - 195 -0.317845 1 Cs f -2 198 -0.297681 1 Cs f 1 - 174 -0.227202 1 Cs f -2 189 -0.218629 1 Cs f -1 - 193 0.219598 1 Cs f 3 177 -0.212789 1 Cs f 1 - - Vector 86 Occ=0.000000D+00 E= 1.584722D+00 - MO Center= 2.0D-05, -1.6D-04, -4.8D-05, r^2= 2.0D+00 + 191 0.586781 1 Cs f 1 193 -0.558703 1 Cs f 3 + 187 0.534300 1 Cs f -3 184 -0.512185 1 Cs f 1 + 186 0.487677 1 Cs f 3 180 -0.466376 1 Cs f -3 + 188 -0.416879 1 Cs f -2 181 0.363883 1 Cs f -2 + 190 0.332661 1 Cs f 0 183 -0.290371 1 Cs f 0 + + Vector 86 Occ=0.000000D+00 E= 1.584723D+00 + MO Center= 2.3D-08, -7.6D-08, 1.4D-08, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 189 0.797536 1 Cs f -1 182 -0.696148 1 Cs f -1 - 192 0.479785 1 Cs f 2 185 -0.418792 1 Cs f 2 - 187 0.412945 1 Cs f -3 188 0.400405 1 Cs f -2 - 180 -0.360448 1 Cs f -3 190 0.360234 1 Cs f 0 - 181 -0.349503 1 Cs f -2 183 -0.314439 1 Cs f 0 - - Vector 87 Occ=0.000000D+00 E= 1.584722D+00 - MO Center= 1.4D-05, -1.5D-04, -4.4D-05, r^2= 2.0D+00 + 188 0.741069 1 Cs f -2 187 0.702512 1 Cs f -3 + 181 -0.646860 1 Cs f -2 180 -0.613204 1 Cs f -3 + 193 0.427326 1 Cs f 3 186 -0.373001 1 Cs f 3 + 191 0.339547 1 Cs f 1 184 -0.296381 1 Cs f 1 + 195 -0.288302 1 Cs f -2 194 -0.273302 1 Cs f -3 + + Vector 87 Occ=0.000000D+00 E= 1.584723D+00 + MO Center= 7.9D-08, -4.2D-08, 2.0D-08, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 192 0.804643 1 Cs f 2 185 -0.702352 1 Cs f 2 - 190 0.528234 1 Cs f 0 189 -0.515791 1 Cs f -1 - 183 -0.461082 1 Cs f 0 182 0.450220 1 Cs f -1 - 187 -0.365729 1 Cs f -3 180 0.319235 1 Cs f -3 - 199 -0.313035 1 Cs f 2 178 -0.223764 1 Cs f 2 - - Vector 88 Occ=0.000000D+00 E= 1.584722D+00 - MO Center= 1.2D-04, -1.3D-04, -1.9D-05, r^2= 2.0D+00 + 191 0.764364 1 Cs f 1 184 -0.667194 1 Cs f 1 + 192 0.494182 1 Cs f 2 187 -0.478076 1 Cs f -3 + 185 -0.431358 1 Cs f 2 180 0.417300 1 Cs f -3 + 190 -0.402424 1 Cs f 0 189 0.382820 1 Cs f -1 + 183 0.351265 1 Cs f 0 182 -0.334154 1 Cs f -1 + + Vector 88 Occ=0.000000D+00 E= 1.584723D+00 + MO Center= 1.6D-08, -8.6D-08, 3.9D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 187 0.940152 1 Cs f -3 180 -0.820634 1 Cs f -3 - 189 -0.462743 1 Cs f -1 193 -0.429327 1 Cs f 3 - 182 0.403916 1 Cs f -1 186 0.374748 1 Cs f 3 - 194 -0.365752 1 Cs f -3 173 -0.261448 1 Cs f -3 - 190 -0.212202 1 Cs f 0 183 0.185226 1 Cs f 0 - - Vector 89 Occ=0.000000D+00 E= 1.584722D+00 - MO Center= 1.2D-04, -7.4D-05, -1.0D-04, r^2= 2.0D+00 + 193 0.780400 1 Cs f 3 186 -0.681191 1 Cs f 3 + 188 -0.560273 1 Cs f -2 181 0.489048 1 Cs f -2 + 190 0.445359 1 Cs f 0 192 0.428427 1 Cs f 2 + 183 -0.388742 1 Cs f 0 185 -0.373962 1 Cs f 2 + 200 -0.303603 1 Cs f 3 187 0.242090 1 Cs f -3 + + Vector 89 Occ=0.000000D+00 E= 1.584723D+00 + MO Center= 6.3D-08, -8.5D-08, 2.9D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 191 0.778807 1 Cs f 1 184 -0.679800 1 Cs f 1 - 193 -0.630770 1 Cs f 3 186 0.550582 1 Cs f 3 - 188 -0.444299 1 Cs f -2 181 0.387817 1 Cs f -2 - 189 0.369006 1 Cs f -1 182 -0.322095 1 Cs f -1 - 198 -0.302983 1 Cs f 1 200 0.245392 1 Cs f 3 - - Vector 90 Occ=0.000000D+00 E= 1.584722D+00 - MO Center= 1.6D-04, -7.2D-05, -6.9D-05, r^2= 2.0D+00 + 190 0.928512 1 Cs f 0 183 -0.810473 1 Cs f 0 + 188 0.563031 1 Cs f -2 181 -0.491455 1 Cs f -2 + 197 -0.361224 1 Cs f 0 187 -0.351364 1 Cs f -3 + 180 0.306696 1 Cs f -3 176 -0.258210 1 Cs f 0 + 195 -0.219039 1 Cs f -2 192 0.176370 1 Cs f 2 + + Vector 90 Occ=0.000000D+00 E= 1.584723D+00 + MO Center= 2.5D-08, -7.0D-08, -3.1D-08, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 190 0.641960 1 Cs f 0 192 -0.630932 1 Cs f 2 - 183 -0.560350 1 Cs f 0 185 0.550724 1 Cs f 2 - 193 -0.542412 1 Cs f 3 186 0.473457 1 Cs f 3 - 188 0.417103 1 Cs f -2 181 -0.364078 1 Cs f -2 - 191 -0.294616 1 Cs f 1 184 0.257162 1 Cs f 1 - - Vector 91 Occ=0.000000D+00 E= 1.584966D+00 - MO Center= -1.0D-04, 7.7D-05, 6.4D-05, r^2= 2.7D+00 + 189 0.878194 1 Cs f -1 182 -0.766552 1 Cs f -1 + 192 -0.637379 1 Cs f 2 185 0.556352 1 Cs f 2 + 196 -0.341648 1 Cs f -1 193 0.335794 1 Cs f 3 + 186 -0.293105 1 Cs f 3 199 0.247963 1 Cs f 2 + 175 -0.244217 1 Cs f -1 187 -0.214107 1 Cs f -3 + + Vector 91 Occ=0.000000D+00 E= 1.584967D+00 + MO Center= -2.5D-08, 9.0D-08, -6.0D-09, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 156 1.671932 1 Cs d 1 161 -1.414449 1 Cs d 1 - 166 0.736276 1 Cs d 1 154 -0.662415 1 Cs d -1 - 151 -0.561117 1 Cs d 1 159 0.560401 1 Cs d -1 - 153 0.406245 1 Cs d -2 158 -0.343682 1 Cs d -2 - 164 -0.291710 1 Cs d -1 171 -0.270205 1 Cs d 1 - - Vector 92 Occ=0.000000D+00 E= 1.584966D+00 - MO Center= -1.1D-04, 1.5D-04, 5.4D-05, r^2= 2.7D+00 + 153 1.174200 1 Cs d -2 158 -0.993370 1 Cs d -2 + 155 -0.894308 1 Cs d 0 154 -0.809661 1 Cs d -1 + 160 0.756582 1 Cs d 0 159 0.684971 1 Cs d -1 + 156 0.666948 1 Cs d 1 161 -0.564236 1 Cs d 1 + 163 0.517088 1 Cs d -2 157 -0.443669 1 Cs d 2 + + Vector 92 Occ=0.000000D+00 E= 1.584967D+00 + MO Center= -5.4D-08, 7.6D-08, 1.1D-08, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 153 1.791329 1 Cs d -2 158 -1.515459 1 Cs d -2 - 163 0.788856 1 Cs d -2 148 -0.601188 1 Cs d -2 - 154 0.359412 1 Cs d -1 156 -0.318321 1 Cs d 1 - 159 -0.304061 1 Cs d -1 168 -0.289501 1 Cs d -2 - 161 0.269299 1 Cs d 1 138 -0.217608 1 Cs d -2 - - Vector 93 Occ=0.000000D+00 E= 1.584966D+00 - MO Center= -8.6D-05, 1.6D-04, 7.8D-05, r^2= 2.7D+00 + 156 1.665262 1 Cs d 1 161 -1.408806 1 Cs d 1 + 166 0.733339 1 Cs d 1 155 0.713384 1 Cs d 0 + 160 -0.603521 1 Cs d 0 151 -0.558879 1 Cs d 1 + 157 0.369317 1 Cs d 2 165 0.314156 1 Cs d 0 + 162 -0.312441 1 Cs d 2 171 -0.269127 1 Cs d 1 + + Vector 93 Occ=0.000000D+00 E= 1.584967D+00 + MO Center= -5.3D-08, 1.1D-07, 1.1D-09, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 155 1.302956 1 Cs d 0 157 1.291984 1 Cs d 2 - 160 -1.102296 1 Cs d 0 162 -1.093014 1 Cs d 2 - 165 0.573788 1 Cs d 0 167 0.568957 1 Cs d 2 - 150 -0.437285 1 Cs d 0 152 -0.433603 1 Cs d 2 - 156 0.282817 1 Cs d 1 161 -0.239262 1 Cs d 1 - - Vector 94 Occ=0.000000D+00 E= 1.584966D+00 - MO Center= -1.3D-04, 1.1D-04, 9.0D-05, r^2= 2.7D+00 + 155 -1.211988 1 Cs d 0 154 1.132282 1 Cs d -1 + 160 1.025338 1 Cs d 0 159 -0.957907 1 Cs d -1 + 153 -0.565758 1 Cs d -2 165 -0.533728 1 Cs d 0 + 164 0.498628 1 Cs d -1 158 0.478629 1 Cs d -2 + 157 -0.459880 1 Cs d 2 156 0.439543 1 Cs d 1 + + Vector 94 Occ=0.000000D+00 E= 1.584967D+00 + MO Center= -6.4D-08, 8.5D-08, 8.1D-09, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 157 -1.309482 1 Cs d 2 155 1.206878 1 Cs d 0 - 162 1.107818 1 Cs d 2 160 -1.021015 1 Cs d 0 - 167 -0.576662 1 Cs d 2 165 0.531478 1 Cs d 0 - 154 0.485715 1 Cs d -1 152 0.439475 1 Cs d 2 - 159 -0.410914 1 Cs d -1 150 -0.405040 1 Cs d 0 - - Vector 95 Occ=0.000000D+00 E= 1.584966D+00 - MO Center= -1.1D-04, 1.4D-04, 6.5D-05, r^2= 2.7D+00 + 157 1.625514 1 Cs d 2 162 -1.375179 1 Cs d 2 + 155 -0.812909 1 Cs d 0 167 0.715835 1 Cs d 2 + 160 0.687719 1 Cs d 0 152 -0.545539 1 Cs d 2 + 165 -0.357984 1 Cs d 0 154 -0.336326 1 Cs d -1 + 159 0.284531 1 Cs d -1 150 0.272821 1 Cs d 0 + + Vector 95 Occ=0.000000D+00 E= 1.584967D+00 + MO Center= -4.6D-08, 1.1D-07, -1.2D-08, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 154 1.632911 1 Cs d -1 159 -1.381438 1 Cs d -1 - 164 0.719093 1 Cs d -1 156 0.662754 1 Cs d 1 - 161 -0.560688 1 Cs d 1 149 -0.548021 1 Cs d -1 - 155 -0.475536 1 Cs d 0 160 0.402302 1 Cs d 0 - 166 0.291860 1 Cs d 1 157 0.272398 1 Cs d 2 - + 153 1.305031 1 Cs d -2 154 1.175637 1 Cs d -1 + 158 -1.104052 1 Cs d -2 159 -0.994585 1 Cs d -1 + 163 0.574702 1 Cs d -2 157 0.537331 1 Cs d 2 + 164 0.517721 1 Cs d -1 162 -0.454580 1 Cs d 2 + 148 -0.437981 1 Cs d -2 149 -0.394556 1 Cs d -1 + Vector 96 Occ=0.000000D+00 E= 1.863452D+00 - MO Center= -2.2D-07, 1.2D-07, -4.4D-08, r^2= 3.2D+00 + MO Center= 9.6D-11, 1.0D-10, -7.7D-11, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 -3.350960 1 Cs px 80 3.089703 1 Cs px - 86 2.266175 1 Cs px 84 1.597768 1 Cs py - 81 -1.473198 1 Cs py 77 -1.306898 1 Cs px - 89 -1.234064 1 Cs px 87 -1.080533 1 Cs py - 78 0.623141 1 Cs py 85 -0.595934 1 Cs pz - + 83 -2.349079 1 Cs px 84 -2.301422 1 Cs py + 80 2.165934 1 Cs px 81 2.121992 1 Cs py + 85 1.822694 1 Cs pz 82 -1.680589 1 Cs pz + 86 1.588627 1 Cs px 87 1.556397 1 Cs py + 88 -1.232645 1 Cs pz 77 -0.916158 1 Cs px + Vector 97 Occ=0.000000D+00 E= 1.863452D+00 - MO Center= 4.0D-08, 1.4D-07, 1.1D-07, r^2= 3.2D+00 + MO Center= -1.3D-10, 2.0D-11, -1.5D-10, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 -2.846612 1 Cs py 81 2.624677 1 Cs py - 85 -2.263202 1 Cs pz 82 2.086752 1 Cs pz - 87 1.925097 1 Cs py 88 1.530550 1 Cs pz - 78 -1.110199 1 Cs py 90 -1.048327 1 Cs py - 83 -0.954803 1 Cs px 79 -0.882665 1 Cs pz - + 85 -2.816093 1 Cs pz 82 2.596538 1 Cs pz + 83 -2.473800 1 Cs px 80 2.280931 1 Cs px + 88 1.904458 1 Cs pz 86 1.672973 1 Cs px + 79 -1.098297 1 Cs pz 91 -1.037088 1 Cs pz + 77 -0.964800 1 Cs px 89 -0.911031 1 Cs px + Vector 98 Occ=0.000000D+00 E= 1.863452D+00 - MO Center= -8.9D-08, -1.1D-07, 1.9D-07, r^2= 3.2D+00 + MO Center= -2.0D-10, 3.8D-10, 2.1D-10, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 85 -2.942739 1 Cs pz 82 2.713309 1 Cs pz - 88 1.990105 1 Cs pz 84 1.865708 1 Cs py - 81 -1.720249 1 Cs py 83 1.412923 1 Cs px - 80 -1.302765 1 Cs px 87 -1.261735 1 Cs py - 79 -1.147689 1 Cs pz 91 -1.083727 1 Cs pz - + 84 -2.958636 1 Cs py 81 2.727967 1 Cs py + 87 2.000856 1 Cs py 85 -1.698333 1 Cs pz + 83 1.580844 1 Cs px 82 1.565923 1 Cs pz + 80 -1.457594 1 Cs px 78 -1.153889 1 Cs py + 88 1.148542 1 Cs pz 90 -1.089583 1 Cs py + Vector 99 Occ=0.000000D+00 E= 3.467643D+00 - MO Center= -5.0D-09, -6.7D-09, 3.7D-09, r^2= 1.3D+00 + MO Center= 9.9D-12, -8.4D-12, 7.7D-13, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 183 1.047028 1 Cs f 0 176 -0.886707 1 Cs f 0 - 186 0.888700 1 Cs f 3 179 -0.752622 1 Cs f 3 - 190 -0.565928 1 Cs f 0 181 -0.511820 1 Cs f -2 - 193 -0.480350 1 Cs f 3 174 0.433450 1 Cs f -2 - 180 0.395460 1 Cs f -3 184 0.384754 1 Cs f 1 - + 183 1.322682 1 Cs f 0 176 -1.120153 1 Cs f 0 + 190 -0.714922 1 Cs f 0 181 0.678127 1 Cs f -2 + 174 -0.574292 1 Cs f -2 184 0.377422 1 Cs f 1 + 188 -0.366534 1 Cs f -2 186 0.338191 1 Cs f 3 + 177 -0.319631 1 Cs f 1 179 -0.286407 1 Cs f 3 + Vector 100 Occ=0.000000D+00 E= 3.467643D+00 - MO Center= -2.9D-10, -2.3D-09, -1.4D-09, r^2= 1.3D+00 + MO Center= 3.7D-12, -1.3D-11, 8.6D-13, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 182 0.984521 1 Cs f -1 175 -0.833771 1 Cs f -1 - 183 0.787690 1 Cs f 0 176 -0.667078 1 Cs f 0 - 181 0.603857 1 Cs f -2 189 -0.532143 1 Cs f -1 - 174 -0.511394 1 Cs f -2 180 0.498121 1 Cs f -3 - 186 -0.491473 1 Cs f 3 190 -0.425754 1 Cs f 0 - + 185 1.002981 1 Cs f 2 178 -0.849404 1 Cs f 2 + 186 0.757146 1 Cs f 3 179 -0.641212 1 Cs f 3 + 180 -0.568070 1 Cs f -3 184 0.550287 1 Cs f 1 + 192 -0.542121 1 Cs f 2 173 0.481087 1 Cs f -3 + 181 -0.478894 1 Cs f -2 177 -0.466027 1 Cs f 1 + Vector 101 Occ=0.000000D+00 E= 3.467643D+00 - MO Center= 9.6D-11, -1.2D-09, -4.0D-10, r^2= 1.3D+00 + MO Center= 4.4D-12, -1.1D-11, -3.2D-12, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 185 1.255335 1 Cs f 2 178 -1.063118 1 Cs f 2 - 182 -0.699928 1 Cs f -1 192 -0.678520 1 Cs f 2 - 175 0.592755 1 Cs f -1 183 0.475124 1 Cs f 0 - 176 -0.402373 1 Cs f 0 189 0.378318 1 Cs f -1 - 186 -0.351245 1 Cs f 3 179 0.297463 1 Cs f 3 - + 180 1.373277 1 Cs f -3 173 -1.163000 1 Cs f -3 + 187 -0.742269 1 Cs f -3 184 0.615507 1 Cs f 1 + 185 0.528039 1 Cs f 2 177 -0.521260 1 Cs f 1 + 178 -0.447185 1 Cs f 2 191 -0.332687 1 Cs f 1 + 192 -0.285410 1 Cs f 2 194 0.246066 1 Cs f -3 + Vector 102 Occ=0.000000D+00 E= 3.467643D+00 - MO Center= 1.3D-10, -5.0D-10, -3.3D-10, r^2= 1.3D+00 + MO Center= 4.3D-12, -6.5D-12, 6.5D-12, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 181 0.982218 1 Cs f -2 174 -0.831820 1 Cs f -2 - 180 0.600463 1 Cs f -3 186 0.578164 1 Cs f 3 - 184 0.539379 1 Cs f 1 188 -0.530898 1 Cs f -2 - 173 -0.508520 1 Cs f -3 179 -0.489635 1 Cs f 3 - 182 -0.471293 1 Cs f -1 177 -0.456789 1 Cs f 1 - + 181 1.038768 1 Cs f -2 174 -0.879712 1 Cs f -2 + 184 0.694619 1 Cs f 1 177 -0.588259 1 Cs f 1 + 183 -0.573486 1 Cs f 0 188 -0.561464 1 Cs f -2 + 186 -0.550763 1 Cs f 3 180 -0.525751 1 Cs f -3 + 176 0.485674 1 Cs f 0 179 0.466430 1 Cs f 3 + Vector 103 Occ=0.000000D+00 E= 3.467643D+00 - MO Center= 6.0D-11, -1.5D-09, 1.0D-09, r^2= 1.3D+00 + MO Center= -1.1D-12, -1.3D-11, 5.9D-12, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 186 1.035833 1 Cs f 3 179 -0.877226 1 Cs f 3 - 182 0.671993 1 Cs f -1 184 -0.643352 1 Cs f 1 - 180 -0.577997 1 Cs f -3 175 -0.569097 1 Cs f -1 - 193 -0.559878 1 Cs f 3 177 0.544842 1 Cs f 1 - 185 0.514162 1 Cs f 2 173 0.489494 1 Cs f -3 - + 185 0.964351 1 Cs f 2 178 -0.816690 1 Cs f 2 + 182 0.798416 1 Cs f -1 175 -0.676162 1 Cs f -1 + 184 -0.583242 1 Cs f 1 183 0.568681 1 Cs f 0 + 186 -0.567696 1 Cs f 3 192 -0.521241 1 Cs f 2 + 177 0.493936 1 Cs f 1 176 -0.481605 1 Cs f 0 + Vector 104 Occ=0.000000D+00 E= 3.467643D+00 - MO Center= -8.1D-08, 2.9D-08, -1.1D-08, r^2= 1.3D+00 + MO Center= 5.7D-12, -1.1D-11, -2.3D-12, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 184 -1.139755 1 Cs f 1 180 1.083903 1 Cs f -3 - 177 0.965235 1 Cs f 1 173 -0.917935 1 Cs f -3 - 191 0.616048 1 Cs f 1 187 -0.585860 1 Cs f -3 - 198 -0.204224 1 Cs f 1 194 0.194216 1 Cs f -3 - 181 -0.191968 1 Cs f -2 182 -0.164640 1 Cs f -1 - + 186 1.116957 1 Cs f 3 179 -0.945929 1 Cs f 3 + 182 0.739661 1 Cs f -1 181 0.635742 1 Cs f -2 + 175 -0.626404 1 Cs f -1 193 -0.603726 1 Cs f 3 + 174 -0.538397 1 Cs f -2 184 -0.406912 1 Cs f 1 + 183 -0.399531 1 Cs f 0 189 -0.399794 1 Cs f -1 + Vector 105 Occ=0.000000D+00 E= 3.467643D+00 - MO Center= 6.9D-10, -1.8D-09, -2.0D-10, r^2= 1.3D+00 + MO Center= 8.2D-12, -1.1D-11, -3.5D-12, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 181 0.927032 1 Cs f -2 174 -0.785084 1 Cs f -2 - 183 0.631355 1 Cs f 0 184 -0.604700 1 Cs f 1 - 182 -0.591905 1 Cs f -1 185 -0.594103 1 Cs f 2 - 176 -0.534682 1 Cs f 0 177 0.512108 1 Cs f 1 - 175 0.501272 1 Cs f -1 178 0.503134 1 Cs f 2 - + 182 1.103528 1 Cs f -1 175 -0.934555 1 Cs f -1 + 184 0.867901 1 Cs f 1 177 -0.735008 1 Cs f 1 + 181 -0.615735 1 Cs f -2 189 -0.596467 1 Cs f -1 + 174 0.521453 1 Cs f -2 191 -0.469108 1 Cs f 1 + 185 -0.443761 1 Cs f 2 178 0.375812 1 Cs f 2 + Vector 106 Occ=0.000000D+00 E= 5.488493D+00 - MO Center= 2.2D-10, 1.6D-09, -9.0D-10, r^2= 5.0D-01 + MO Center= -5.3D-13, 1.4D-12, -3.4D-13, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 208 0.479224 1 Cs g 3 207 -0.462764 1 Cs g 2 - 201 0.449211 1 Cs g -4 204 -0.394012 1 Cs g -1 - 206 0.308373 1 Cs g 1 209 -0.293139 1 Cs g 4 - 202 0.158145 1 Cs g -3 203 -0.097854 1 Cs g -2 - 217 -0.070477 1 Cs g 3 216 0.068057 1 Cs g 2 - + 202 0.821445 1 Cs g -3 205 -0.387195 1 Cs g 0 + 201 0.258843 1 Cs g -4 204 -0.223070 1 Cs g -1 + 208 0.171460 1 Cs g 3 207 -0.156259 1 Cs g 2 + 211 -0.120806 1 Cs g -3 203 0.107503 1 Cs g -2 + 209 0.078805 1 Cs g 4 206 -0.060932 1 Cs g 1 + Vector 107 Occ=0.000000D+00 E= 5.488493D+00 - MO Center= -1.8D-09, 2.9D-09, -2.1D-11, r^2= 5.0D-01 + MO Center= -2.8D-13, 2.0D-12, 1.7D-13, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 209 0.727683 1 Cs g 4 201 0.551654 1 Cs g -4 - 203 0.398890 1 Cs g -2 218 -0.107017 1 Cs g 4 - 206 -0.099761 1 Cs g 1 210 -0.081129 1 Cs g -4 - 205 0.069765 1 Cs g 0 202 0.068809 1 Cs g -3 - 207 -0.064020 1 Cs g 2 212 -0.058663 1 Cs g -2 - + 204 0.502499 1 Cs g -1 209 0.484620 1 Cs g 4 + 203 -0.395586 1 Cs g -2 201 0.327998 1 Cs g -4 + 207 0.292171 1 Cs g 2 202 0.247260 1 Cs g -3 + 208 -0.247452 1 Cs g 3 205 0.227608 1 Cs g 0 + 206 -0.075989 1 Cs g 1 213 -0.073900 1 Cs g -1 + Vector 108 Occ=0.000000D+00 E= 5.488493D+00 - MO Center= -1.4D-09, -5.1D-10, 3.3D-09, r^2= 5.0D-01 + MO Center= -8.7D-13, 1.3D-12, 2.0D-13, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 202 0.786879 1 Cs g -3 205 -0.457247 1 Cs g 0 - 208 -0.281912 1 Cs g 3 206 0.237227 1 Cs g 1 - 203 0.167623 1 Cs g -2 204 0.138085 1 Cs g -1 - 211 -0.115723 1 Cs g -3 214 0.067245 1 Cs g 0 - 209 -0.066844 1 Cs g 4 217 0.041460 1 Cs g 3 - + 207 -0.494227 1 Cs g 2 206 0.476136 1 Cs g 1 + 201 0.428144 1 Cs g -4 208 0.332618 1 Cs g 3 + 209 0.294381 1 Cs g 4 203 0.253693 1 Cs g -2 + 205 0.201953 1 Cs g 0 202 -0.185962 1 Cs g -3 + 204 0.159536 1 Cs g -1 216 0.072684 1 Cs g 2 + Vector 109 Occ=0.000000D+00 E= 5.488493D+00 - MO Center= -3.9D-09, 4.3D-09, -1.5D-09, r^2= 5.0D-01 + MO Center= -4.7D-13, 1.5D-12, -1.3D-13, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 204 0.727593 1 Cs g -1 201 0.534611 1 Cs g -4 - 209 -0.400921 1 Cs g 4 207 0.156999 1 Cs g 2 - 213 -0.107004 1 Cs g -1 202 -0.083568 1 Cs g -3 - 210 -0.078623 1 Cs g -4 208 0.069322 1 Cs g 3 - 206 -0.061078 1 Cs g 1 218 0.058962 1 Cs g 4 - + 208 0.745048 1 Cs g 3 207 0.531068 1 Cs g 2 + 201 0.220323 1 Cs g -4 205 0.202628 1 Cs g 0 + 203 -0.192382 1 Cs g -2 209 -0.173392 1 Cs g 4 + 204 -0.148909 1 Cs g -1 217 -0.109571 1 Cs g 3 + 216 -0.078102 1 Cs g 2 210 -0.032402 1 Cs g -4 + Vector 110 Occ=0.000000D+00 E= 5.488493D+00 - MO Center= 2.5D-10, 6.1D-09, 2.3D-09, r^2= 5.0D-01 + MO Center= -1.0D-12, 2.2D-12, 5.3D-13, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 205 0.876391 1 Cs g 0 202 0.386902 1 Cs g -3 - 206 0.192480 1 Cs g 1 208 -0.181393 1 Cs g 3 - 214 -0.128887 1 Cs g 0 204 0.102735 1 Cs g -1 - 203 -0.096116 1 Cs g -2 207 -0.077506 1 Cs g 2 - 211 -0.056900 1 Cs g -3 201 -0.056519 1 Cs g -4 - + 201 0.724729 1 Cs g -4 209 -0.516425 1 Cs g 4 + 208 -0.421344 1 Cs g 3 204 -0.144035 1 Cs g -1 + 210 -0.106583 1 Cs g -4 202 -0.100043 1 Cs g -3 + 207 0.085496 1 Cs g 2 203 0.080472 1 Cs g -2 + 218 0.075948 1 Cs g 4 217 0.061965 1 Cs g 3 + Vector 111 Occ=0.000000D+00 E= 5.488493D+00 - MO Center= -2.1D-09, 2.5D-09, 1.0D-09, r^2= 5.0D-01 + MO Center= -4.3D-13, 8.8D-13, 4.5D-13, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 203 0.674693 1 Cs g -2 207 -0.465155 1 Cs g 2 - 201 -0.335884 1 Cs g -4 204 0.284601 1 Cs g -1 - 206 0.273310 1 Cs g 1 202 -0.240859 1 Cs g -3 - 209 -0.104341 1 Cs g 4 212 -0.099224 1 Cs g -2 - 208 0.078638 1 Cs g 3 216 0.068408 1 Cs g 2 - + 205 0.650156 1 Cs g 0 202 0.459698 1 Cs g -3 + 206 0.453741 1 Cs g 1 201 -0.276755 1 Cs g -4 + 209 -0.258978 1 Cs g 4 208 -0.156479 1 Cs g 3 + 214 -0.095616 1 Cs g 0 204 -0.091258 1 Cs g -1 + 211 -0.067606 1 Cs g -3 215 -0.066730 1 Cs g 1 + Vector 112 Occ=0.000000D+00 E= 5.488493D+00 - MO Center= -1.4D-09, 2.1D-09, 1.4D-09, r^2= 5.0D-01 + MO Center= -2.8D-13, 1.3D-12, 5.5D-15, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 207 0.691428 1 Cs g 2 203 0.443182 1 Cs g -2 - 206 0.382923 1 Cs g 1 204 -0.333957 1 Cs g -1 - 209 -0.215574 1 Cs g 4 205 0.118676 1 Cs g 0 - 201 0.117092 1 Cs g -4 216 -0.101685 1 Cs g 2 - 202 -0.094254 1 Cs g -3 212 -0.065177 1 Cs g -2 - + 203 0.694734 1 Cs g -2 207 0.564550 1 Cs g 2 + 209 0.370463 1 Cs g 4 204 -0.161072 1 Cs g -1 + 208 -0.159380 1 Cs g 3 206 0.157849 1 Cs g 1 + 212 -0.102171 1 Cs g -2 216 -0.083026 1 Cs g 2 + 218 -0.054482 1 Cs g 4 202 -0.030416 1 Cs g -3 + Vector 113 Occ=0.000000D+00 E= 5.488493D+00 - MO Center= -2.4D-09, 3.3D-09, 2.1D-09, r^2= 5.0D-01 + MO Center= -8.1D-13, 1.4D-12, -4.4D-14, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 208 0.810224 1 Cs g 3 201 -0.306534 1 Cs g -4 - 202 0.275253 1 Cs g -3 207 0.268721 1 Cs g 2 - 204 0.248438 1 Cs g -1 209 0.234665 1 Cs g 4 - 217 -0.119156 1 Cs g 3 210 0.045081 1 Cs g -4 - 211 -0.040480 1 Cs g -3 216 -0.039520 1 Cs g 2 - + 204 0.671312 1 Cs g -1 205 -0.423378 1 Cs g 0 + 206 0.395872 1 Cs g 1 209 -0.394183 1 Cs g 4 + 207 0.195842 1 Cs g 2 203 0.119943 1 Cs g -2 + 213 -0.098727 1 Cs g -1 201 -0.091732 1 Cs g -4 + 202 0.083377 1 Cs g -3 208 0.081465 1 Cs g 3 + Vector 114 Occ=0.000000D+00 E= 5.488493D+00 - MO Center= -2.6D-09, 1.9D-09, 1.6D-09, r^2= 5.0D-01 + MO Center= -7.9D-13, 9.6D-13, 6.1D-13, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 206 0.770081 1 Cs g 1 203 -0.397890 1 Cs g -2 - 209 0.351588 1 Cs g 4 202 -0.261698 1 Cs g -3 - 204 0.219332 1 Cs g -1 205 -0.132959 1 Cs g 0 - 215 -0.113252 1 Cs g 1 208 -0.079397 1 Cs g 3 - 212 0.058516 1 Cs g -2 218 -0.051706 1 Cs g 4 - + 206 0.626895 1 Cs g 1 203 -0.493498 1 Cs g -2 + 204 -0.401468 1 Cs g -1 205 -0.357195 1 Cs g 0 + 209 0.180468 1 Cs g 4 208 -0.162263 1 Cs g 3 + 202 -0.127673 1 Cs g -3 207 0.127279 1 Cs g 2 + 215 -0.092195 1 Cs g 1 212 0.072577 1 Cs g -2 + Vector 115 Occ=0.000000D+00 E= 5.557027D+00 - MO Center= -7.0D-09, 4.8D-09, 1.6D-09, r^2= 9.2D-01 + MO Center= -9.9D-12, 3.3D-11, -1.2D-12, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 148 2.693368 1 Cs d -2 143 -1.761874 1 Cs d -2 - 153 -1.725439 1 Cs d -2 158 0.737304 1 Cs d -2 - 149 0.585675 1 Cs d -1 150 -0.560632 1 Cs d 0 - 152 0.529929 1 Cs d 2 144 -0.383121 1 Cs d -1 - 154 -0.375198 1 Cs d -1 145 0.366739 1 Cs d 0 - + 152 2.198898 1 Cs d 2 150 1.763417 1 Cs d 0 + 147 -1.438414 1 Cs d 2 157 -1.408668 1 Cs d 2 + 145 -1.153543 1 Cs d 0 155 -1.129688 1 Cs d 0 + 162 0.601944 1 Cs d 2 160 0.482732 1 Cs d 0 + 149 -0.376555 1 Cs d -1 148 0.331652 1 Cs d -2 + Vector 116 Occ=0.000000D+00 E= 5.557027D+00 - MO Center= -5.0D-09, 3.3D-09, 3.5D-09, r^2= 9.2D-01 + MO Center= -6.1D-12, 2.6D-11, 2.3D-12, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 151 2.615061 1 Cs d 1 146 -1.710649 1 Cs d 1 - 156 -1.675273 1 Cs d 1 149 -1.116008 1 Cs d -1 - 144 0.730040 1 Cs d -1 154 0.714943 1 Cs d -1 - 161 0.715868 1 Cs d 1 148 0.333169 1 Cs d -2 - 166 -0.325237 1 Cs d 1 159 -0.305505 1 Cs d -1 - + 149 2.426232 1 Cs d -1 144 -1.587126 1 Cs d -1 + 154 -1.554304 1 Cs d -1 150 1.092557 1 Cs d 0 + 148 -0.966004 1 Cs d -2 145 -0.714699 1 Cs d 0 + 155 -0.699919 1 Cs d 0 159 0.664176 1 Cs d -1 + 143 0.631914 1 Cs d -2 153 0.618846 1 Cs d -2 + Vector 117 Occ=0.000000D+00 E= 5.557027D+00 - MO Center= -6.8D-09, -1.3D-08, 6.3D-09, r^2= 9.2D-01 + MO Center= -1.5D-11, 2.4D-11, -8.6D-12, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 152 1.907380 1 Cs d 2 149 1.552873 1 Cs d -1 - 147 -1.247718 1 Cs d 2 157 -1.221915 1 Cs d 2 - 150 1.178410 1 Cs d 0 144 -1.015816 1 Cs d -1 - 154 -0.994809 1 Cs d -1 145 -0.770860 1 Cs d 0 - 151 0.760902 1 Cs d 1 155 -0.754919 1 Cs d 0 - + 151 2.026603 1 Cs d 1 148 1.516286 1 Cs d -2 + 146 -1.325707 1 Cs d 1 156 -1.298292 1 Cs d 1 + 149 1.144195 1 Cs d -1 143 -0.991882 1 Cs d -2 + 153 -0.971371 1 Cs d -2 144 -0.748478 1 Cs d -1 + 154 -0.733000 1 Cs d -1 161 0.554778 1 Cs d 1 + Vector 118 Occ=0.000000D+00 E= 5.557027D+00 - MO Center= -4.1D-09, 1.0D-08, 3.6D-09, r^2= 9.2D-01 + MO Center= -8.4D-12, 1.8D-11, -2.6D-12, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 2.018563 1 Cs d -1 152 -1.801218 1 Cs d 2 - 144 -1.320448 1 Cs d -1 154 -1.293141 1 Cs d -1 - 147 1.178271 1 Cs d 2 157 1.153905 1 Cs d 2 - 151 0.866875 1 Cs d 1 146 -0.567069 1 Cs d 1 - 156 -0.555342 1 Cs d 1 159 0.552577 1 Cs d -1 - + 151 1.863690 1 Cs d 1 150 1.351629 1 Cs d 0 + 146 -1.219138 1 Cs d 1 156 -1.193926 1 Cs d 1 + 148 -1.017666 1 Cs d -2 152 -1.006501 1 Cs d 2 + 149 -0.925809 1 Cs d -1 145 -0.884171 1 Cs d 0 + 155 -0.865887 1 Cs d 0 143 0.665709 1 Cs d -2 + Vector 119 Occ=0.000000D+00 E= 5.557027D+00 - MO Center= -7.8D-09, 5.7D-09, 1.7D-09, r^2= 9.2D-01 + MO Center= -1.8D-11, 2.5D-11, 5.3D-13, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 2.524037 1 Cs d 0 145 -1.651105 1 Cs d 0 - 155 -1.616961 1 Cs d 0 152 -1.021128 1 Cs d 2 - 148 0.798525 1 Cs d -2 160 0.690950 1 Cs d 0 - 147 0.667974 1 Cs d 2 157 0.654160 1 Cs d 2 - 143 -0.522357 1 Cs d -2 153 -0.511555 1 Cs d -2 - + 148 1.956560 1 Cs d -2 152 -1.423922 1 Cs d 2 + 150 1.344613 1 Cs d 0 143 -1.279888 1 Cs d -2 + 153 -1.253421 1 Cs d -2 147 0.931462 1 Cs d 2 + 157 0.912200 1 Cs d 2 145 -0.879582 1 Cs d 0 + 155 -0.861393 1 Cs d 0 151 -0.728721 1 Cs d 1 + Vector 120 Occ=0.000000D+00 E= 6.275631D+00 - MO Center= 1.3D-08, -1.8D-08, -5.3D-09, r^2= 1.3D+00 + MO Center= 3.5D-11, -6.6D-11, -6.5D-12, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 11.031537 1 Cs s 23 -9.793997 1 Cs s @@ -4006,89 +4000,89 @@ task dft 22 4.234989 1 Cs s 27 -2.714977 1 Cs s 28 1.555867 1 Cs s 29 -0.848196 1 Cs s 21 -0.793562 1 Cs s 20 0.729296 1 Cs s - + Vector 121 Occ=0.000000D+00 E= 7.169483D+00 - MO Center= -2.8D-09, 4.0D-08, -1.4D-08, r^2= 9.5D-01 + MO Center= -3.7D-13, 7.6D-13, 2.2D-14, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 79 -3.583551 1 Cs pz 78 3.523102 1 Cs py - 76 3.044699 1 Cs pz 75 -2.993339 1 Cs py - 82 2.415544 1 Cs pz 81 -2.374797 1 Cs py - 77 -2.113501 1 Cs px 74 1.795697 1 Cs px - 80 1.424635 1 Cs px 85 -1.393152 1 Cs pz - + 77 4.055880 1 Cs px 74 -3.446004 1 Cs px + 79 -2.754637 1 Cs pz 80 -2.733924 1 Cs px + 78 2.383858 1 Cs py 76 2.340427 1 Cs pz + 75 -2.025401 1 Cs py 82 1.856802 1 Cs pz + 81 -1.606873 1 Cs py 83 1.576776 1 Cs px + Vector 122 Occ=0.000000D+00 E= 7.169483D+00 - MO Center= 3.4D-09, 1.4D-08, 1.0D-08, r^2= 9.5D-01 + MO Center= -5.1D-11, 7.2D-11, -1.3D-11, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 4.151629 1 Cs py 75 -3.527355 1 Cs py - 79 3.207746 1 Cs pz 81 -2.798464 1 Cs py - 76 -2.725403 1 Cs pz 82 -2.162227 1 Cs pz - 84 1.613999 1 Cs py 77 1.481659 1 Cs px - 74 -1.258864 1 Cs px 85 1.247053 1 Cs pz - + 78 4.383782 1 Cs py 75 -3.724600 1 Cs py + 77 -3.134906 1 Cs px 81 -2.954950 1 Cs py + 74 2.663516 1 Cs px 80 2.113128 1 Cs px + 84 1.704252 1 Cs py 72 1.258192 1 Cs py + 83 -1.218735 1 Cs px 87 -0.929662 1 Cs py + Vector 123 Occ=0.000000D+00 E= 7.169483D+00 - MO Center= -1.6D-08, 8.1D-10, 8.2D-09, r^2= 9.5D-01 + MO Center= 7.7D-12, 1.0D-11, 2.0D-11, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 4.801955 1 Cs px 74 -4.079893 1 Cs px - 80 -3.236826 1 Cs px 79 -2.567001 1 Cs pz - 76 2.181005 1 Cs pz 83 1.866822 1 Cs px - 82 1.730324 1 Cs pz 71 1.378212 1 Cs px - 86 -1.018343 1 Cs px 85 -0.997955 1 Cs pz - + 79 4.632187 1 Cs pz 76 -3.935653 1 Cs pz + 82 -3.122391 1 Cs pz 78 2.195598 1 Cs py + 75 -1.865449 1 Cs py 77 1.855578 1 Cs px + 85 1.800822 1 Cs pz 74 -1.576557 1 Cs px + 81 -1.479974 1 Cs py 73 1.329487 1 Cs pz + Vector 124 Occ=0.000000D+00 E= 1.722509D+01 - MO Center= 1.7D-09, -5.2D-09, -3.9D-10, r^2= 3.4D-01 + MO Center= -9.7D-13, 2.0D-12, -8.9D-14, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 143 3.526193 1 Cs d -2 138 -2.996961 1 Cs d -2 - 148 -2.198752 1 Cs d -2 153 0.913112 1 Cs d -2 - 133 0.876035 1 Cs d -2 144 0.862109 1 Cs d -1 - 146 -0.841941 1 Cs d 1 139 -0.732719 1 Cs d -1 - 141 0.715578 1 Cs d 1 145 -0.633550 1 Cs d 0 - + 145 2.727106 1 Cs d 0 140 -2.317806 1 Cs d 0 + 144 2.104030 1 Cs d -1 139 -1.788245 1 Cs d -1 + 150 -1.700483 1 Cs d 0 146 1.322264 1 Cs d 1 + 149 -1.311965 1 Cs d -1 141 -1.123811 1 Cs d 1 + 151 -0.824496 1 Cs d 1 155 0.706188 1 Cs d 0 + Vector 125 Occ=0.000000D+00 E= 1.722509D+01 - MO Center= -5.0D-11, 1.0D-10, -3.8D-11, r^2= 3.4D-01 + MO Center= -1.0D-12, 1.3D-12, -2.8D-13, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 146 3.048457 1 Cs d 1 141 -2.590927 1 Cs d 1 - 151 -1.900861 1 Cs d 1 144 -1.747135 1 Cs d -1 - 139 1.484915 1 Cs d -1 143 1.200680 1 Cs d -2 - 149 1.089423 1 Cs d -1 138 -1.020475 1 Cs d -2 - 156 0.789402 1 Cs d 1 136 0.757348 1 Cs d 1 - + 146 3.048920 1 Cs d 1 141 -2.591320 1 Cs d 1 + 145 -1.908222 1 Cs d 0 151 -1.901149 1 Cs d 1 + 140 1.621825 1 Cs d 0 150 1.189869 1 Cs d 0 + 147 1.107495 1 Cs d 2 142 -0.941276 1 Cs d 2 + 156 0.789522 1 Cs d 1 136 0.757463 1 Cs d 1 + Vector 126 Occ=0.000000D+00 E= 1.722509D+01 - MO Center= -1.1D-10, 3.0D-10, -2.1D-11, r^2= 3.4D-01 + MO Center= -5.1D-13, 1.9D-12, -3.7D-13, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 145 2.304264 1 Cs d 0 147 2.278601 1 Cs d 2 - 140 -1.958427 1 Cs d 0 142 -1.936615 1 Cs d 2 - 144 1.472594 1 Cs d -1 150 -1.436820 1 Cs d 0 - 152 -1.420818 1 Cs d 2 146 1.262731 1 Cs d 1 - 139 -1.251579 1 Cs d -1 141 -1.073213 1 Cs d 1 - + 144 3.104268 1 Cs d -1 139 -2.638361 1 Cs d -1 + 149 -1.935661 1 Cs d -1 145 -1.718173 1 Cs d 0 + 140 1.460299 1 Cs d 0 146 -1.218095 1 Cs d 1 + 150 1.071364 1 Cs d 0 141 1.035276 1 Cs d 1 + 154 0.803854 1 Cs d -1 134 0.771213 1 Cs d -1 + Vector 127 Occ=0.000000D+00 E= 1.722509D+01 - MO Center= -1.8D-10, 7.0D-11, 9.7D-11, r^2= 3.4D-01 + MO Center= -9.1D-13, 2.2D-12, -1.9D-13, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 145 2.932157 1 Cs d 0 140 -2.492082 1 Cs d 0 - 150 -1.828342 1 Cs d 0 147 -1.655914 1 Cs d 2 - 142 1.407385 1 Cs d 2 146 -1.256940 1 Cs d 1 - 141 1.068291 1 Cs d 1 144 -1.039383 1 Cs d -1 - 152 1.032543 1 Cs d 2 139 0.883386 1 Cs d -1 - + 147 2.793985 1 Cs d 2 143 -2.444560 1 Cs d -2 + 142 -2.374647 1 Cs d 2 138 2.077666 1 Cs d -2 + 152 -1.742185 1 Cs d 2 148 1.524302 1 Cs d -2 + 157 0.723506 1 Cs d 2 137 0.694128 1 Cs d 2 + 153 -0.633022 1 Cs d -2 133 -0.607318 1 Cs d -2 + Vector 128 Occ=0.000000D+00 E= 1.722509D+01 - MO Center= -2.4D-09, 4.5D-10, -3.4D-09, r^2= 3.4D-01 + MO Center= -1.0D-12, 2.0D-12, 6.7D-14, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 144 2.697483 1 Cs d -1 147 -2.412792 1 Cs d 2 - 139 -2.292629 1 Cs d -1 142 2.050666 1 Cs d 2 - 149 -1.682012 1 Cs d -1 152 1.504493 1 Cs d 2 - 146 1.069878 1 Cs d 1 141 -0.909305 1 Cs d 1 - 154 0.698517 1 Cs d -1 134 0.670153 1 Cs d -1 - + 143 2.753647 1 Cs d -2 138 -2.340364 1 Cs d -2 + 147 2.227050 1 Cs d 2 142 -1.892801 1 Cs d 2 + 148 -1.717032 1 Cs d -2 152 -1.388673 1 Cs d 2 + 146 -1.277280 1 Cs d 1 141 1.085579 1 Cs d 1 + 151 0.796446 1 Cs d 1 153 0.713060 1 Cs d -2 + Vector 129 Occ=0.000000D+00 E= 2.409038D+01 - MO Center= 8.9D-09, -8.6D-09, -8.5D-12, r^2= 3.9D-01 + MO Center= 4.6D-11, -7.0D-11, -2.0D-11, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 16.216039 1 Cs s 23 -14.489799 1 Cs s @@ -4096,119 +4090,119 @@ task dft 25 -4.253142 1 Cs s 20 3.393804 1 Cs s 26 2.223983 1 Cs s 27 -1.281995 1 Cs s 19 -0.739553 1 Cs s 28 0.741913 1 Cs s - + Vector 130 Occ=0.000000D+00 E= 2.451735D+01 - MO Center= -4.4D-09, 6.0D-09, -6.1D-09, r^2= 3.1D-01 + MO Center= -2.4D-13, -1.3D-12, 6.9D-12, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -5.153776 1 Cs pz 76 4.928761 1 Cs pz - 72 4.826678 1 Cs py 75 -4.615943 1 Cs py - 71 -3.526878 1 Cs px 74 3.372893 1 Cs px - 79 -2.911652 1 Cs pz 70 2.808933 1 Cs pz - 78 2.726856 1 Cs py 69 -2.630656 1 Cs py - + 73 7.738083 1 Cs pz 76 -7.400236 1 Cs pz + 79 4.371670 1 Cs pz 70 -4.217442 1 Cs pz + 82 -1.948497 1 Cs pz 72 -1.536136 1 Cs py + 75 1.469068 1 Cs py 85 0.994278 1 Cs pz + 67 0.895653 1 Cs pz 78 -0.867848 1 Cs py + Vector 131 Occ=0.000000D+00 E= 2.451735D+01 - MO Center= 8.6D-10, 4.2D-09, 3.2D-09, r^2= 3.1D-01 + MO Center= -5.0D-11, 2.2D-12, -1.2D-12, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 6.145573 1 Cs py 75 -5.877255 1 Cs py - 73 4.712159 1 Cs pz 76 -4.506425 1 Cs pz - 78 3.471973 1 Cs py 69 -3.349486 1 Cs py - 79 2.662158 1 Cs pz 70 -2.568241 1 Cs pz - 81 -1.547493 1 Cs py 71 1.524659 1 Cs px - + 71 7.883543 1 Cs px 74 -7.539345 1 Cs px + 77 4.453848 1 Cs px 68 -4.296721 1 Cs px + 80 -1.985125 1 Cs px 83 1.012968 1 Cs px + 65 0.912490 1 Cs px 86 -0.547500 1 Cs px + 62 -0.471513 1 Cs px 59 0.368430 1 Cs px + Vector 132 Occ=0.000000D+00 E= 2.451735D+01 - MO Center= -5.8D-09, -7.6D-10, 3.1D-09, r^2= 3.1D-01 + MO Center= 2.7D-12, 7.1D-11, 1.4D-11, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 6.894464 1 Cs px 74 -6.593450 1 Cs px - 77 3.895063 1 Cs px 68 -3.757650 1 Cs px - 73 -3.678484 1 Cs pz 76 3.517880 1 Cs pz - 79 -2.078178 1 Cs pz 70 2.004863 1 Cs pz - 80 -1.736069 1 Cs px 72 1.110050 1 Cs py - + 72 7.734561 1 Cs py 75 -7.396868 1 Cs py + 78 4.369680 1 Cs py 69 -4.215523 1 Cs py + 81 -1.947610 1 Cs py 73 1.544752 1 Cs pz + 76 -1.477308 1 Cs pz 84 0.993825 1 Cs py + 66 0.895246 1 Cs py 79 0.872716 1 Cs pz + Vector 133 Occ=0.000000D+00 E= 4.834765D+01 - MO Center= -6.2D-12, 1.8D-11, -3.5D-12, r^2= 1.3D-01 + MO Center= -1.2D-13, 2.1D-13, -5.0D-14, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 138 -2.447882 1 Cs d -2 133 2.402337 1 Cs d -2 - 141 -2.358310 1 Cs d 1 136 2.314432 1 Cs d 1 - 139 2.049489 1 Cs d -1 134 -2.011357 1 Cs d -1 - 142 1.559455 1 Cs d 2 143 1.565574 1 Cs d -2 - 137 -1.530440 1 Cs d 2 146 1.508288 1 Cs d 1 - + 138 -2.883512 1 Cs d -2 133 2.829862 1 Cs d -2 + 139 -1.909270 1 Cs d -1 134 1.873747 1 Cs d -1 + 141 -1.865111 1 Cs d 1 143 1.844187 1 Cs d -2 + 136 1.830410 1 Cs d 1 142 -1.388663 1 Cs d 2 + 137 1.362826 1 Cs d 2 128 -1.229259 1 Cs d -2 + Vector 134 Occ=0.000000D+00 E= 4.834765D+01 - MO Center= -7.7D-13, 7.5D-11, -3.6D-11, r^2= 1.3D-01 + MO Center= -9.7D-14, 1.7D-13, 2.4D-14, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 138 -2.982807 1 Cs d -2 133 2.927310 1 Cs d -2 - 141 2.264809 1 Cs d 1 136 -2.222671 1 Cs d 1 - 143 1.907693 1 Cs d -2 140 1.891951 1 Cs d 0 - 135 -1.856750 1 Cs d 0 146 -1.448488 1 Cs d 1 - 128 -1.271589 1 Cs d -2 145 -1.210021 1 Cs d 0 - + 142 -3.474978 1 Cs d 2 137 3.410324 1 Cs d 2 + 147 2.222467 1 Cs d 2 139 1.703539 1 Cs d -1 + 134 -1.671844 1 Cs d -1 132 -1.481405 1 Cs d 2 + 140 1.156218 1 Cs d 0 135 -1.134706 1 Cs d 0 + 144 -1.089520 1 Cs d -1 141 -1.060028 1 Cs d 1 + Vector 135 Occ=0.000000D+00 E= 4.834765D+01 - MO Center= -4.7D-10, 1.8D-09, 1.4D-09, r^2= 1.3D-01 + MO Center= -6.5D-14, 1.5D-13, -4.9D-14, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 140 -3.383194 1 Cs d 0 135 3.320247 1 Cs d 0 - 145 2.163765 1 Cs d 0 142 -1.885258 1 Cs d 2 - 137 1.850181 1 Cs d 2 138 -1.714594 1 Cs d -2 - 133 1.682693 1 Cs d -2 130 -1.442276 1 Cs d 0 - 147 1.205741 1 Cs d 2 143 1.096591 1 Cs d -2 - + 141 -3.276716 1 Cs d 1 136 3.215750 1 Cs d 1 + 146 2.095666 1 Cs d 1 142 1.951081 1 Cs d 2 + 137 -1.914780 1 Cs d 2 139 1.898912 1 Cs d -1 + 134 -1.863582 1 Cs d -1 131 -1.396884 1 Cs d 1 + 147 -1.247839 1 Cs d 2 144 -1.214474 1 Cs d -1 + Vector 136 Occ=0.000000D+00 E= 4.834765D+01 - MO Center= 4.1D-11, 2.3D-11, -2.0D-12, r^2= 1.3D-01 + MO Center= -4.9D-14, 1.6D-13, 1.8D-14, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 142 -3.486894 1 Cs d 2 137 3.422018 1 Cs d 2 - 147 2.230088 1 Cs d 2 140 1.681493 1 Cs d 0 - 135 -1.650208 1 Cs d 0 132 -1.486485 1 Cs d 2 - 141 -1.316867 1 Cs d 1 136 1.292366 1 Cs d 1 - 139 1.212439 1 Cs d -1 134 -1.189881 1 Cs d -1 - + 138 -2.761669 1 Cs d -2 133 2.710287 1 Cs d -2 + 140 2.631097 1 Cs d 0 135 -2.582144 1 Cs d 0 + 143 1.766261 1 Cs d -2 145 -1.682752 1 Cs d 0 + 139 1.340678 1 Cs d -1 134 -1.315733 1 Cs d -1 + 141 1.279944 1 Cs d 1 136 -1.256130 1 Cs d 1 + Vector 137 Occ=0.000000D+00 E= 4.834765D+01 - MO Center= -1.1D-11, 1.2D-11, 1.1D-11, r^2= 1.3D-01 + MO Center= -9.8D-14, 1.9D-13, -2.7D-14, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 139 -3.434139 1 Cs d -1 134 3.370245 1 Cs d -1 - 141 -2.388022 1 Cs d 1 136 2.343591 1 Cs d 1 - 144 2.196348 1 Cs d -1 146 1.527290 1 Cs d 1 - 129 -1.463995 1 Cs d -1 149 -1.041198 1 Cs d -1 - 131 -1.018029 1 Cs d 1 151 -0.724025 1 Cs d 1 - + 140 -3.013758 1 Cs d 0 135 2.957685 1 Cs d 0 + 139 2.497932 1 Cs d -1 134 -2.451457 1 Cs d -1 + 145 1.927488 1 Cs d 0 144 -1.597585 1 Cs d -1 + 130 -1.284784 1 Cs d 0 138 -1.216729 1 Cs d -2 + 133 1.194091 1 Cs d -2 141 1.101311 1 Cs d 1 + Vector 138 Occ=0.000000D+00 E= 7.404160D+01 - MO Center= 4.9D-10, -1.8D-09, -1.3D-09, r^2= 1.1D-01 + MO Center= -1.1D-12, -1.7D-12, -2.0D-13, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 6.699378 1 Cs pz 73 -5.789042 1 Cs pz - 69 -5.664561 1 Cs py 72 4.894840 1 Cs py - 68 4.610843 1 Cs px 67 -4.503489 1 Cs pz - 71 -3.984305 1 Cs px 66 3.807859 1 Cs py - 76 3.495500 1 Cs pz 65 -3.099524 1 Cs px - + 69 8.380127 1 Cs py 72 -7.241404 1 Cs py + 66 -5.633330 1 Cs py 68 5.204001 1 Cs px + 71 -4.496862 1 Cs px 75 4.372455 1 Cs py + 65 -3.498259 1 Cs px 74 2.715265 1 Cs px + 78 -2.076657 1 Cs py 63 1.710501 1 Cs py + Vector 139 Occ=0.000000D+00 E= 7.404160D+01 - MO Center= -9.2D-12, 1.4D-11, 1.1D-11, r^2= 1.1D-01 + MO Center= 1.5D-12, -7.1D-13, -1.5D-12, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 8.012911 1 Cs py 72 -6.924088 1 Cs py - 70 5.558491 1 Cs pz 66 -5.386479 1 Cs py - 73 -4.803183 1 Cs pz 75 4.180855 1 Cs py - 67 -3.736556 1 Cs pz 76 2.900225 1 Cs pz - 78 -1.985659 1 Cs py 68 1.767832 1 Cs px - + 70 -6.846356 1 Cs pz 68 6.412940 1 Cs px + 73 5.916048 1 Cs pz 71 -5.541526 1 Cs px + 67 4.602291 1 Cs pz 65 -4.310938 1 Cs px + 76 -3.572188 1 Cs pz 74 3.346047 1 Cs px + 69 -3.198500 1 Cs py 72 2.763876 1 Cs py + Vector 140 Occ=0.000000D+00 E= 7.404160D+01 - MO Center= 4.9D-10, 1.4D-10, -3.0D-10, r^2= 1.1D-01 + MO Center= 5.1D-13, -3.8D-13, 6.6D-13, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 8.593235 1 Cs px 71 -7.425555 1 Cs px - 65 -5.776587 1 Cs px 70 -4.738176 1 Cs pz - 74 4.483648 1 Cs px 73 4.094335 1 Cs pz - 67 3.185120 1 Cs pz 76 -2.472214 1 Cs pz - 77 -2.129467 1 Cs px 62 1.754000 1 Cs px - + 70 7.101799 1 Cs pz 73 -6.136781 1 Cs pz + 68 5.479176 1 Cs px 67 -4.774006 1 Cs pz + 71 -4.734646 1 Cs px 69 -4.215670 1 Cs py + 76 3.705469 1 Cs pz 65 -3.683239 1 Cs px + 72 3.642829 1 Cs py 74 2.858841 1 Cs px + Vector 141 Occ=0.000000D+00 E= 8.362034D+01 - MO Center= -8.9D-10, -3.2D-11, 3.8D-10, r^2= 1.2D-01 + MO Center= -1.2D-12, 3.2D-12, 1.2D-12, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 19.002414 1 Cs s 20 -15.744601 1 Cs s @@ -4216,89 +4210,89 @@ task dft 19 7.210226 1 Cs s 24 -4.609878 1 Cs s 25 2.116245 1 Cs s 18 -1.505481 1 Cs s 26 -1.106353 1 Cs s 27 0.643946 1 Cs s - + Vector 142 Occ=0.000000D+00 E= 1.270862D+02 - MO Center= -3.7D-11, 1.3D-10, -4.5D-11, r^2= 5.3D-02 + MO Center= -1.1D-14, 1.9D-14, -6.4D-15, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 2.909911 1 Cs d -2 133 -2.770076 1 Cs d -2 - 129 -2.086259 1 Cs d -1 132 -2.079449 1 Cs d 2 - 134 1.986004 1 Cs d -1 137 1.979522 1 Cs d 2 - 138 1.823976 1 Cs d -2 131 1.744121 1 Cs d 1 - 136 -1.660308 1 Cs d 1 123 -1.560591 1 Cs d -2 - + 132 2.957957 1 Cs d 2 137 -2.815813 1 Cs d 2 + 128 -2.190366 1 Cs d -2 133 2.085109 1 Cs d -2 + 131 -2.029066 1 Cs d 1 136 1.931559 1 Cs d 1 + 142 1.854092 1 Cs d 2 127 -1.586358 1 Cs d 2 + 129 1.414224 1 Cs d -1 138 -1.372954 1 Cs d -2 + Vector 143 Occ=0.000000D+00 E= 1.270862D+02 - MO Center= -1.5D-12, -1.1D-12, -3.1D-13, r^2= 5.3D-02 + MO Center= -1.1D-14, 2.1D-14, -2.3D-15, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 130 -2.699222 1 Cs d 0 128 2.581882 1 Cs d -2 - 135 2.569511 1 Cs d 0 133 -2.457810 1 Cs d -2 - 131 -2.311571 1 Cs d 1 136 2.200489 1 Cs d 1 - 140 -1.691913 1 Cs d 0 138 1.618362 1 Cs d -2 - 125 1.447598 1 Cs d 0 141 -1.448927 1 Cs d 1 - + 128 3.083878 1 Cs d -2 133 -2.935683 1 Cs d -2 + 129 2.451336 1 Cs d -1 134 -2.333537 1 Cs d -1 + 138 1.933021 1 Cs d -2 123 -1.653889 1 Cs d -2 + 130 1.626001 1 Cs d 0 135 -1.547863 1 Cs d 0 + 139 1.536534 1 Cs d -1 124 -1.314656 1 Cs d -1 + Vector 144 Occ=0.000000D+00 E= 1.270862D+02 - MO Center= -8.2D-13, 2.4D-12, 2.1D-12, r^2= 5.3D-02 + MO Center= -8.0D-15, 2.0D-14, 1.5D-15, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 130 3.566221 1 Cs d 0 135 -3.394847 1 Cs d 0 - 140 2.235360 1 Cs d 0 125 -1.912570 1 Cs d 0 - 128 1.760999 1 Cs d -2 131 -1.686551 1 Cs d 1 - 133 -1.676375 1 Cs d -2 136 1.605504 1 Cs d 1 - 132 1.233403 1 Cs d 2 145 -1.191348 1 Cs d 0 - + 132 3.326358 1 Cs d 2 137 -3.166511 1 Cs d 2 + 131 2.184972 1 Cs d 1 136 -2.079973 1 Cs d 1 + 142 2.085011 1 Cs d 2 127 -1.783932 1 Cs d 2 + 129 -1.597252 1 Cs d -1 134 1.520496 1 Cs d -1 + 141 1.369573 1 Cs d 1 128 1.333351 1 Cs d -2 + Vector 145 Occ=0.000000D+00 E= 1.270862D+02 - MO Center= 1.4D-12, 2.7D-12, 3.1D-12, r^2= 5.3D-02 + MO Center= -1.2D-14, 1.9D-14, 1.1D-15, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 3.843183 1 Cs d -1 134 -3.658500 1 Cs d -1 - 139 2.408964 1 Cs d -1 124 -2.061106 1 Cs d -1 - 132 -2.051151 1 Cs d 2 137 1.952583 1 Cs d 2 - 142 -1.285692 1 Cs d 2 144 -1.283871 1 Cs d -1 - 127 1.100036 1 Cs d 2 128 0.870501 1 Cs d -2 - + 131 3.077806 1 Cs d 1 129 2.942287 1 Cs d -1 + 136 -2.929902 1 Cs d 1 134 -2.800896 1 Cs d -1 + 141 1.929215 1 Cs d 1 139 1.844269 1 Cs d -1 + 126 -1.650633 1 Cs d 1 124 -1.577954 1 Cs d -1 + 128 -1.329156 1 Cs d -2 133 1.265284 1 Cs d -2 + Vector 146 Occ=0.000000D+00 E= 1.270862D+02 - MO Center= -4.9D-11, -6.7D-12, 2.4D-11, r^2= 5.3D-02 + MO Center= -5.1D-15, 1.6D-14, -5.0D-15, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 3.077527 1 Cs d 2 131 2.932170 1 Cs d 1 - 137 -2.929637 1 Cs d 2 136 -2.791265 1 Cs d 1 - 142 1.929040 1 Cs d 2 141 1.837928 1 Cs d 1 - 127 -1.650483 1 Cs d 2 126 -1.572528 1 Cs d 1 - 128 1.123400 1 Cs d -2 133 -1.069415 1 Cs d -2 - + 130 4.073326 1 Cs d 0 135 -3.877583 1 Cs d 0 + 140 2.553221 1 Cs d 0 125 -2.184532 1 Cs d 0 + 128 -1.549880 1 Cs d -2 133 1.475401 1 Cs d -2 + 145 -1.360754 1 Cs d 0 129 -1.018469 1 Cs d -1 + 134 0.969527 1 Cs d -1 138 -0.971488 1 Cs d -2 + Vector 147 Occ=0.000000D+00 E= 2.059261D+02 - MO Center= -1.2D-11, -1.0D-11, 1.0D-11, r^2= 4.1D-02 + MO Center= 2.1D-14, -1.3D-14, -1.3D-14, r^2= 4.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 6.678330 1 Cs pz 70 -5.704122 1 Cs pz - 66 -5.429346 1 Cs py 64 -5.310276 1 Cs pz - 69 4.637335 1 Cs py 65 4.514220 1 Cs px - 63 4.317146 1 Cs py 68 -3.855704 1 Cs px - 73 3.677987 1 Cs pz 62 -3.589484 1 Cs px - + 65 6.987511 1 Cs px 68 -5.968201 1 Cs px + 62 -5.556121 1 Cs px 66 -4.998840 1 Cs py + 67 -4.543388 1 Cs pz 69 4.269629 1 Cs py + 63 3.974829 1 Cs py 70 3.880616 1 Cs pz + 71 3.848263 1 Cs px 64 3.612676 1 Cs pz + Vector 148 Occ=0.000000D+00 E= 2.059261D+02 - MO Center= -7.8D-12, 2.0D-11, -8.9D-12, r^2= 4.1D-02 + MO Center= 5.9D-16, 2.2D-15, -6.6D-16, r^2= 4.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 7.968858 1 Cs py 69 -6.806393 1 Cs py - 63 -6.336440 1 Cs py 67 5.266939 1 Cs pz - 70 -4.498619 1 Cs pz 72 4.388725 1 Cs py - 64 -4.188008 1 Cs pz 73 2.900685 1 Cs pz - 60 2.608519 1 Cs py 75 -2.333434 1 Cs py - + 67 8.252464 1 Cs pz 70 -7.048628 1 Cs pz + 64 -6.561949 1 Cs pz 66 -4.737757 1 Cs py + 73 4.544917 1 Cs pz 69 4.046632 1 Cs py + 63 3.767229 1 Cs py 61 2.701354 1 Cs pz + 72 -2.609246 1 Cs py 76 -2.416480 1 Cs pz + Vector 149 Occ=0.000000D+00 E= 2.059261D+02 - MO Center= 6.0D-11, -1.3D-10, 4.7D-11, r^2= 4.1D-02 + MO Center= -2.1D-15, -1.3D-15, -8.8D-16, r^2= 4.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 8.418144 1 Cs px 68 -7.190139 1 Cs px - 62 -6.693690 1 Cs px 67 -4.702695 1 Cs pz - 71 4.636163 1 Cs px 70 4.016685 1 Cs pz - 64 3.739349 1 Cs pz 59 2.755588 1 Cs px - 73 -2.589937 1 Cs pz 74 -2.464994 1 Cs px - + 66 6.857211 1 Cs py 65 6.459427 1 Cs px + 69 -5.856908 1 Cs py 68 -5.517151 1 Cs px + 63 -5.452513 1 Cs py 62 -5.136215 1 Cs px + 72 3.776503 1 Cs py 71 3.557429 1 Cs px + 67 2.389674 1 Cs pz 60 2.244633 1 Cs py + Vector 150 Occ=0.000000D+00 E= 2.678349D+02 - MO Center= -9.7D-12, 7.8D-13, -3.2D-12, r^2= 3.9D-02 + MO Center= -7.8D-14, 7.1D-14, 4.4D-14, r^2= 3.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -17.605365 1 Cs s 19 16.751862 1 Cs s @@ -4306,139 +4300,139 @@ task dft 22 -8.744460 1 Cs s 23 4.852667 1 Cs s 17 2.789018 1 Cs s 24 -2.381780 1 Cs s 25 1.100044 1 Cs s 16 -0.600706 1 Cs s - + Vector 151 Occ=0.000000D+00 E= 3.201302D+02 - MO Center= 1.7D-11, -5.3D-11, 2.9D-11, r^2= 2.1D-02 + MO Center= -2.0D-15, 2.4D-15, -7.7D-16, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 2.685447 1 Cs d -2 128 -2.438602 1 Cs d -2 - 127 -2.231855 1 Cs d 2 132 2.026704 1 Cs d 2 - 124 -1.878650 1 Cs d -1 129 1.705966 1 Cs d -1 - 118 -1.670561 1 Cs d -2 133 1.675630 1 Cs d -2 - 126 1.595337 1 Cs d 1 131 -1.448695 1 Cs d 1 - + 127 3.426923 1 Cs d 2 132 -3.111923 1 Cs d 2 + 126 -2.495547 1 Cs d 1 131 2.266159 1 Cs d 1 + 122 -2.131819 1 Cs d 2 137 2.138287 1 Cs d 2 + 121 1.552429 1 Cs d 1 136 -1.557139 1 Cs d 1 + 142 -1.248008 1 Cs d 2 141 0.908822 1 Cs d 1 + Vector 152 Occ=0.000000D+00 E= 3.201302D+02 - MO Center= 2.1D-11, -4.8D-12, 2.3D-11, r^2= 2.1D-02 + MO Center= -2.0D-15, 2.2D-15, 3.0D-16, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 3.798311 1 Cs d -1 129 -3.449173 1 Cs d -1 - 119 -2.362852 1 Cs d -1 134 2.370020 1 Cs d -1 - 127 -1.563278 1 Cs d 2 132 1.419582 1 Cs d 2 - 139 -1.383259 1 Cs d -1 123 0.995172 1 Cs d -2 - 122 0.972483 1 Cs d 2 137 -0.975433 1 Cs d 2 - + 126 2.957915 1 Cs d 1 131 -2.686026 1 Cs d 1 + 127 2.345141 1 Cs d 2 132 -2.129577 1 Cs d 2 + 121 -1.840058 1 Cs d 1 136 1.845641 1 Cs d 1 + 123 -1.728626 1 Cs d -2 128 1.569732 1 Cs d -2 + 122 -1.458864 1 Cs d 2 137 1.463290 1 Cs d 2 + Vector 153 Occ=0.000000D+00 E= 3.201302D+02 - MO Center= 1.1D-11, 8.8D-12, -8.5D-12, r^2= 2.1D-02 + MO Center= -6.4D-16, 2.7D-15, -2.4D-16, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 2.563837 1 Cs d -2 125 -2.492003 1 Cs d 0 - 128 -2.328171 1 Cs d -2 130 2.262940 1 Cs d 0 - 126 -2.115355 1 Cs d 1 131 1.920913 1 Cs d 1 - 118 -1.594911 1 Cs d -2 133 1.599750 1 Cs d -2 - 120 1.550224 1 Cs d 0 135 -1.554927 1 Cs d 0 - + 124 4.217275 1 Cs d -1 129 -3.829626 1 Cs d -1 + 119 -2.623480 1 Cs d -1 134 2.631440 1 Cs d -1 + 139 -1.535836 1 Cs d -1 144 0.798756 1 Cs d -1 + 127 -0.622859 1 Cs d 2 132 0.565607 1 Cs d 2 + 125 0.448314 1 Cs d 0 130 -0.407106 1 Cs d 0 + Vector 154 Occ=0.000000D+00 E= 3.201302D+02 - MO Center= -1.3D-13, 3.5D-13, 3.5D-13, r^2= 2.1D-02 + MO Center= -8.3D-16, 2.0D-15, -8.1D-16, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 3.451506 1 Cs d 0 130 -3.134246 1 Cs d 0 - 120 -2.147111 1 Cs d 0 135 2.153625 1 Cs d 0 - 126 -1.809137 1 Cs d 1 131 1.642843 1 Cs d 1 - 123 1.535021 1 Cs d -2 128 -1.393923 1 Cs d -2 - 140 -1.256961 1 Cs d 0 121 1.125427 1 Cs d 1 - + 123 3.145078 1 Cs d -2 128 -2.855985 1 Cs d -2 + 125 -2.746685 1 Cs d 0 130 2.494212 1 Cs d 0 + 118 -1.956489 1 Cs d -2 133 1.962425 1 Cs d -2 + 120 1.708656 1 Cs d 0 135 -1.713840 1 Cs d 0 + 138 -1.145367 1 Cs d -2 140 1.000281 1 Cs d 0 + Vector 155 Occ=0.000000D+00 E= 3.201302D+02 - MO Center= 1.4D-11, 1.1D-13, -9.4D-12, r^2= 2.1D-02 + MO Center= -1.8D-15, 3.1D-15, -4.6D-16, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 3.036471 1 Cs d 2 126 2.771702 1 Cs d 1 - 132 -2.757361 1 Cs d 2 131 -2.516929 1 Cs d 1 - 122 -1.888927 1 Cs d 2 137 1.894658 1 Cs d 2 - 121 -1.724219 1 Cs d 1 136 1.729450 1 Cs d 1 - 123 1.159096 1 Cs d -2 142 -1.105814 1 Cs d 2 - + 125 3.145036 1 Cs d 0 130 -2.855946 1 Cs d 0 + 123 2.288502 1 Cs d -2 128 -2.078145 1 Cs d -2 + 120 -1.956462 1 Cs d 0 135 1.962398 1 Cs d 0 + 126 1.580966 1 Cs d 1 131 -1.435645 1 Cs d 1 + 118 -1.423630 1 Cs d -2 133 1.427950 1 Cs d -2 + Vector 156 Occ=0.000000D+00 E= 5.384165D+02 - MO Center= 6.6D-12, 4.0D-12, -2.3D-11, r^2= 1.6D-02 + MO Center= 1.3D-15, 8.4D-16, 6.2D-16, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 6.615060 1 Cs pz 61 -5.912466 1 Cs pz - 67 -5.399523 1 Cs pz 62 4.295754 1 Cs px - 59 -3.839497 1 Cs px 70 3.793736 1 Cs pz - 63 -3.522798 1 Cs py 65 -3.506397 1 Cs px - 60 3.148638 1 Cs py 66 2.875474 1 Cs py - + 62 6.129650 1 Cs px 59 -5.478612 1 Cs px + 65 -5.003308 1 Cs px 63 4.765898 1 Cs py + 60 -4.259706 1 Cs py 66 -3.890150 1 Cs py + 64 3.786324 1 Cs pz 68 3.515353 1 Cs px + 61 -3.384173 1 Cs pz 67 -3.090575 1 Cs pz + Vector 157 Occ=0.000000D+00 E= 5.384165D+02 - MO Center= 4.1D-14, -1.8D-13, 2.1D-13, r^2= 1.6D-02 + MO Center= -4.2D-15, 2.0D-15, 5.2D-15, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 7.767840 1 Cs py 60 -6.942808 1 Cs py - 66 -6.340476 1 Cs py 69 4.454855 1 Cs py - 64 3.726044 1 Cs pz 61 -3.330296 1 Cs pz - 57 3.301266 1 Cs py 67 -3.041372 1 Cs pz - 72 -2.683524 1 Cs py 70 2.136886 1 Cs pz - + 64 6.213460 1 Cs pz 61 -5.553521 1 Cs pz + 62 -5.571715 1 Cs px 67 -5.071718 1 Cs pz + 59 4.979936 1 Cs px 65 4.547896 1 Cs px + 70 3.563419 1 Cs pz 68 -3.195378 1 Cs px + 58 2.640668 1 Cs pz 56 -2.367932 1 Cs px + Vector 158 Occ=0.000000D+00 E= 5.384165D+02 - MO Center= -3.2D-12, 8.1D-12, -4.9D-12, r^2= 1.6D-02 + MO Center= -1.1D-15, 4.6D-15, -3.0D-15, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 7.467880 1 Cs px 59 -6.674707 1 Cs px - 65 -6.095634 1 Cs px 68 4.282828 1 Cs px - 64 -4.120705 1 Cs pz 61 3.683040 1 Cs pz - 67 3.363513 1 Cs pz 56 3.173785 1 Cs px - 71 -2.579898 1 Cs px 70 -2.363224 1 Cs pz - + 63 6.851082 1 Cs py 60 -6.123420 1 Cs py + 66 -5.592175 1 Cs py 64 -4.656103 1 Cs pz + 61 4.161573 1 Cs pz 69 3.929095 1 Cs py + 67 3.800530 1 Cs pz 57 2.911651 1 Cs py + 70 -2.670275 1 Cs pz 62 -2.450718 1 Cs px + Vector 159 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= -8.4D-14, -3.1D-14, 2.5D-14, r^2= 8.6D-03 + MO Center= -4.0D-16, 4.3D-16, 8.2D-18, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 122 -2.236212 1 Cs d 2 121 2.155141 1 Cs d 1 - 127 1.950255 1 Cs d 2 126 -1.879551 1 Cs d 1 - 117 1.552651 1 Cs d 2 116 -1.496362 1 Cs d 1 - 119 -1.471157 1 Cs d -1 118 1.411361 1 Cs d -2 - 132 -1.374135 1 Cs d 2 131 1.324317 1 Cs d 1 - + 118 2.628649 1 Cs d -2 123 -2.292509 1 Cs d -2 + 122 2.064364 1 Cs d 2 113 -1.825129 1 Cs d -2 + 127 -1.800382 1 Cs d 2 121 1.752505 1 Cs d 1 + 128 1.615284 1 Cs d -2 126 -1.528402 1 Cs d 1 + 117 -1.433333 1 Cs d 2 132 1.268535 1 Cs d 2 + Vector 160 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= -5.2D-12, -1.6D-11, 8.0D-12, r^2= 8.6D-03 + MO Center= -5.4D-16, 3.5D-16, -1.6D-16, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 2.691139 1 Cs d -2 123 -2.347008 1 Cs d -2 - 121 -1.931925 1 Cs d 1 113 -1.868517 1 Cs d -2 - 126 1.684879 1 Cs d 1 128 1.653684 1 Cs d -2 - 120 -1.422552 1 Cs d 0 116 1.341378 1 Cs d 1 - 125 1.240643 1 Cs d 0 131 -1.187153 1 Cs d 1 - + 121 2.694203 1 Cs d 1 126 -2.349680 1 Cs d 1 + 122 -2.248726 1 Cs d 2 127 1.961169 1 Cs d 2 + 116 -1.870644 1 Cs d 1 131 1.655566 1 Cs d 1 + 117 1.561340 1 Cs d 2 132 -1.381824 1 Cs d 2 + 119 1.256384 1 Cs d -1 124 -1.095723 1 Cs d -1 + Vector 161 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= -1.2D-13, 1.7D-14, 5.6D-15, r^2= 8.6D-03 + MO Center= -2.9D-16, 4.1D-16, 1.5D-16, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 2.320559 1 Cs d 1 126 -2.023816 1 Cs d 1 - 122 1.952887 1 Cs d 2 127 -1.703160 1 Cs d 2 - 116 -1.611215 1 Cs d 1 118 1.524440 1 Cs d -2 - 131 1.425965 1 Cs d 1 117 -1.355932 1 Cs d 2 - 123 -1.329502 1 Cs d -2 120 -1.272789 1 Cs d 0 - + 118 2.705674 1 Cs d -2 123 -2.359684 1 Cs d -2 + 122 -1.944228 1 Cs d 2 113 -1.878608 1 Cs d -2 + 121 -1.720468 1 Cs d 1 127 1.695608 1 Cs d 2 + 128 1.662615 1 Cs d -2 126 1.500463 1 Cs d 1 + 117 1.349920 1 Cs d 2 116 1.194559 1 Cs d 1 + Vector 162 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= 4.6D-13, 2.0D-12, 6.7D-12, r^2= 8.6D-03 + MO Center= -1.0D-16, 4.8D-16, -2.3D-16, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 120 3.075915 1 Cs d 0 125 -2.682581 1 Cs d 0 - 115 -2.135675 1 Cs d 0 130 1.890126 1 Cs d 0 - 119 1.877672 1 Cs d -1 124 -1.637564 1 Cs d -1 - 114 -1.303709 1 Cs d -1 135 -1.200013 1 Cs d 0 - 129 1.153815 1 Cs d -1 118 1.142673 1 Cs d -2 - + 119 3.518365 1 Cs d -1 124 -3.068452 1 Cs d -1 + 114 -2.442878 1 Cs d -1 129 2.162008 1 Cs d -1 + 134 -1.372627 1 Cs d -1 122 1.186219 1 Cs d 2 + 127 -1.034530 1 Cs d 2 117 -0.823618 1 Cs d 2 + 139 0.792937 1 Cs d -1 121 -0.753183 1 Cs d 1 + Vector 163 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= -6.5D-14, 1.2D-13, 6.4D-14, r^2= 8.6D-03 + MO Center= -2.3D-16, 3.7D-16, -2.0D-16, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 2.667027 1 Cs d -1 124 -2.325980 1 Cs d -1 - 122 -2.098004 1 Cs d 2 114 -1.851776 1 Cs d -1 - 127 1.829721 1 Cs d 2 129 1.638867 1 Cs d -1 - 117 1.456690 1 Cs d 2 132 -1.289207 1 Cs d 2 - 118 -1.281364 1 Cs d -2 123 1.117509 1 Cs d -2 - + 120 3.664321 1 Cs d 0 125 -3.195744 1 Cs d 0 + 115 -2.544218 1 Cs d 0 130 2.251696 1 Cs d 0 + 135 -1.429569 1 Cs d 0 140 0.825831 1 Cs d 0 + 121 -0.805223 1 Cs d 1 126 0.702255 1 Cs d 1 + 116 0.559084 1 Cs d 1 119 -0.514068 1 Cs d -1 + Vector 164 Occ=0.000000D+00 E= 8.081393D+02 - MO Center= -8.8D-13, 7.3D-14, -1.2D-13, r^2= 1.3D-02 + MO Center= -7.2D-16, -6.2D-15, -2.2D-16, r^2= 1.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 14.733796 1 Cs s 19 -14.161443 1 Cs s @@ -4446,89 +4440,89 @@ task dft 21 -7.592922 1 Cs s 22 4.663136 1 Cs s 16 3.906575 1 Cs s 23 -2.584041 1 Cs s 24 1.278386 1 Cs s 15 -0.700181 1 Cs s - + Vector 165 Occ=0.000000D+00 E= 1.354988D+03 - MO Center= -1.4D-12, -2.0D-12, -7.2D-12, r^2= 6.1D-03 + MO Center= 2.5D-16, 2.5D-15, -1.4D-15, r^2= 6.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 -4.971364 1 Cs pz 58 4.618509 1 Cs pz - 59 -4.429703 1 Cs px 56 4.115293 1 Cs px - 64 4.012034 1 Cs pz 62 3.574897 1 Cs px - 67 -2.857988 1 Cs pz 60 -2.677524 1 Cs py - 65 -2.546592 1 Cs px 57 2.487480 1 Cs py - + 60 -6.276751 1 Cs py 57 5.831243 1 Cs py + 63 5.065519 1 Cs py 66 -3.608442 1 Cs py + 61 3.471043 1 Cs pz 58 -3.224676 1 Cs pz + 54 -3.090108 1 Cs py 64 -2.801231 1 Cs pz + 69 2.445042 1 Cs py 67 1.995468 1 Cs pz + Vector 166 Occ=0.000000D+00 E= 1.354988D+03 - MO Center= -5.7D-15, -1.4D-14, -7.0D-14, r^2= 6.1D-03 + MO Center= -8.0D-16, -4.1D-16, -4.1D-16, r^2= 6.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 -5.159953 1 Cs pz 58 4.793712 1 Cs pz - 64 4.164230 1 Cs pz 59 3.948835 1 Cs px - 56 -3.668556 1 Cs px 62 -3.186823 1 Cs px - 60 3.047532 1 Cs py 67 -2.966406 1 Cs pz - 57 -2.831226 1 Cs py 55 -2.540297 1 Cs pz - + 59 -5.659014 1 Cs px 56 5.257351 1 Cs px + 62 4.566987 1 Cs px 61 -3.952426 1 Cs pz + 58 3.671892 1 Cs pz 65 -3.253311 1 Cs px + 64 3.189721 1 Cs pz 53 -2.785990 1 Cs px + 67 -2.272210 1 Cs pz 68 2.204409 1 Cs px + Vector 167 Occ=0.000000D+00 E= 1.354988D+03 - MO Center= 9.5D-15, -8.7D-14, -4.2D-14, r^2= 6.1D-03 + MO Center= -4.9D-16, 3.8D-16, 9.2D-16, r^2= 6.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -5.920243 1 Cs py 57 5.500038 1 Cs py - 63 4.777806 1 Cs py 59 4.036125 1 Cs px - 56 -3.749650 1 Cs px 66 -3.403489 1 Cs py - 62 -3.257268 1 Cs px 54 -2.914595 1 Cs py - 65 2.320328 1 Cs px 69 2.306168 1 Cs py - + 61 -4.882219 1 Cs pz 58 4.535690 1 Cs pz + 59 4.406961 1 Cs px 56 -4.094166 1 Cs px + 64 3.940091 1 Cs pz 62 -3.556544 1 Cs px + 60 -2.872020 1 Cs py 67 -2.806739 1 Cs pz + 57 2.668171 1 Cs py 65 2.533518 1 Cs px + Vector 168 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= 3.8D-13, 4.7D-13, 8.2D-13, r^2= 3.5D-03 + MO Center= -1.5D-16, 5.3D-17, -7.1D-17, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 115 2.454912 1 Cs d 0 120 -2.043662 1 Cs d 0 - 110 -1.889950 1 Cs d 0 116 -1.824808 1 Cs d 1 - 121 1.519113 1 Cs d 1 125 1.459857 1 Cs d 0 - 111 1.404855 1 Cs d 1 126 -1.085154 1 Cs d 1 - 130 -0.976744 1 Cs d 0 114 0.910871 1 Cs d -1 - + 117 2.242184 1 Cs d 2 122 -1.866570 1 Cs d 2 + 115 -1.826633 1 Cs d 0 112 -1.726178 1 Cs d 2 + 120 1.520633 1 Cs d 0 110 1.406260 1 Cs d 0 + 127 1.333354 1 Cs d 2 125 -1.086240 1 Cs d 0 + 132 -0.892105 1 Cs d 2 116 -0.856792 1 Cs d 1 + Vector 169 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= -6.4D-14, 5.6D-15, 1.1D-14, r^2= 3.5D-03 + MO Center= -1.9D-16, 1.6D-16, -2.0D-17, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 1.965176 1 Cs d 2 113 1.904538 1 Cs d -2 - 122 -1.635966 1 Cs d 2 118 -1.585486 1 Cs d -2 - 112 -1.512919 1 Cs d 2 108 -1.466236 1 Cs d -2 - 115 -1.283043 1 Cs d 0 127 1.168626 1 Cs d 2 - 116 -1.155959 1 Cs d 1 123 1.132567 1 Cs d -2 - + 113 2.364266 1 Cs d -2 118 -1.968201 1 Cs d -2 + 108 -1.820165 1 Cs d -2 116 -1.646942 1 Cs d 1 + 123 1.405953 1 Cs d -2 121 1.371044 1 Cs d 1 + 111 1.267923 1 Cs d 1 115 1.043786 1 Cs d 0 + 126 -0.979383 1 Cs d 1 117 0.965415 1 Cs d 2 + Vector 170 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= -1.3D-13, 4.9D-13, 3.3D-13, r^2= 3.5D-03 + MO Center= -4.8D-17, 1.9D-17, -9.4D-17, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 2.950316 1 Cs d -1 119 -2.456074 1 Cs d -1 - 109 -2.271344 1 Cs d -1 124 1.754457 1 Cs d -1 - 129 -1.173852 1 Cs d -1 116 1.106014 1 Cs d 1 - 121 -0.920733 1 Cs d 1 111 -0.851481 1 Cs d 1 - 134 0.744711 1 Cs d -1 113 0.692064 1 Cs d -2 - + 116 2.060288 1 Cs d 1 113 1.721896 1 Cs d -2 + 121 -1.715146 1 Cs d 1 111 -1.586143 1 Cs d 1 + 118 -1.433441 1 Cs d -2 108 -1.325627 1 Cs d -2 + 126 1.225187 1 Cs d 1 115 -1.099907 1 Cs d 0 + 114 -1.088376 1 Cs d -1 123 1.023956 1 Cs d -2 + Vector 171 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= -6.9D-14, 3.0D-14, 6.5D-15, r^2= 3.5D-03 + MO Center= -3.2D-17, 2.1D-16, -3.7D-17, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 2.522585 1 Cs d -2 118 -2.099998 1 Cs d -2 - 108 -1.942049 1 Cs d -2 123 1.500100 1 Cs d -2 - 117 -1.388933 1 Cs d 2 122 1.156257 1 Cs d 2 - 112 1.069291 1 Cs d 2 115 1.064148 1 Cs d 0 - 128 -1.003669 1 Cs d -2 120 -0.885880 1 Cs d 0 - + 114 2.400232 1 Cs d -1 119 -1.998141 1 Cs d -1 + 109 -1.847854 1 Cs d -1 124 1.427340 1 Cs d -1 + 117 -1.394778 1 Cs d 2 115 -1.277615 1 Cs d 0 + 122 1.161123 1 Cs d 2 112 1.073790 1 Cs d 2 + 120 1.063587 1 Cs d 0 113 0.997403 1 Cs d -2 + Vector 172 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= -3.2D-14, 2.2D-14, 3.6D-14, r^2= 3.5D-03 + MO Center= -2.9D-17, 1.7D-16, -1.9D-17, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 2.096485 1 Cs d 2 116 2.030580 1 Cs d 1 - 122 -1.745278 1 Cs d 2 121 -1.690415 1 Cs d 1 - 112 -1.614009 1 Cs d 2 111 -1.563272 1 Cs d 1 - 115 1.265963 1 Cs d 0 127 1.246712 1 Cs d 2 - 126 1.207521 1 Cs d 1 120 -1.053887 1 Cs d 0 - + 115 1.793142 1 Cs d 0 114 1.644965 1 Cs d -1 + 116 1.625525 1 Cs d 1 120 -1.492752 1 Cs d 0 + 110 -1.380477 1 Cs d 0 119 -1.369398 1 Cs d -1 + 121 -1.353214 1 Cs d 1 117 1.303555 1 Cs d 2 + 109 -1.266401 1 Cs d -1 111 -1.251434 1 Cs d 1 + Vector 173 Occ=0.000000D+00 E= 2.314349D+03 - MO Center= -1.3D-13, 4.0D-14, -3.6D-15, r^2= 4.5D-03 + MO Center= 2.8D-15, -1.8D-15, 4.6D-16, r^2= 4.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 11.767208 1 Cs s 18 -10.587862 1 Cs s @@ -4536,89 +4530,89 @@ task dft 20 -6.084162 1 Cs s 15 4.475548 1 Cs s 21 4.134142 1 Cs s 22 -2.552369 1 Cs s 23 1.425507 1 Cs s 14 -0.785135 1 Cs s - + Vector 174 Occ=0.000000D+00 E= 3.383008D+03 - MO Center= -2.9D-15, -6.6D-15, -6.5D-15, r^2= 2.3D-03 + MO Center= 9.3D-16, 2.8D-16, 5.3D-16, r^2= 2.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 -4.274397 1 Cs py 54 4.138277 1 Cs py - 60 3.554495 1 Cs py 56 -2.855369 1 Cs px - 53 2.764438 1 Cs px 63 -2.625411 1 Cs py - 51 -2.419651 1 Cs py 59 2.374462 1 Cs px - 66 1.838084 1 Cs py 62 -1.753819 1 Cs px - + 56 -4.504713 1 Cs px 53 4.361259 1 Cs px + 59 3.746021 1 Cs px 62 -2.766876 1 Cs px + 50 -2.550029 1 Cs px 58 -2.478692 1 Cs pz + 55 2.399757 1 Cs pz 61 2.061226 1 Cs pz + 65 1.937125 1 Cs px 57 -1.671357 1 Cs py + Vector 175 Occ=0.000000D+00 E= 3.383008D+03 - MO Center= -3.3D-13, 2.1D-13, -3.4D-13, r^2= 2.3D-03 + MO Center= -1.1D-17, 5.4D-17, 8.7D-17, r^2= 2.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 -4.893953 1 Cs pz 55 4.738103 1 Cs pz - 61 4.069704 1 Cs pz 64 -3.005954 1 Cs pz - 52 -2.770370 1 Cs pz 56 2.261192 1 Cs px - 53 -2.189184 1 Cs px 67 2.104506 1 Cs pz - 59 -1.880358 1 Cs px 70 -1.433930 1 Cs pz - + 57 -3.532751 1 Cs py 54 3.420249 1 Cs py + 60 2.937759 1 Cs py 56 2.899831 1 Cs px + 58 -2.887982 1 Cs pz 53 -2.807484 1 Cs px + 55 2.796013 1 Cs pz 59 -2.411436 1 Cs px + 61 2.401583 1 Cs pz 63 -2.169879 1 Cs py + Vector 176 Occ=0.000000D+00 E= 3.383008D+03 - MO Center= 1.2D-14, -2.2D-14, -6.8D-15, r^2= 2.3D-03 + MO Center= 2.5D-17, -1.6D-16, 1.7D-16, r^2= 2.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 -3.995456 1 Cs px 53 3.868219 1 Cs px - 59 3.322534 1 Cs px 57 3.285315 1 Cs py - 54 -3.180692 1 Cs py 60 -2.731996 1 Cs py - 62 -2.454081 1 Cs px 50 -2.261748 1 Cs px - 63 2.017899 1 Cs py 51 1.859752 1 Cs py - + 58 3.839979 1 Cs pz 55 -3.717693 1 Cs pz + 57 -3.735776 1 Cs py 54 3.616809 1 Cs py + 61 -3.193242 1 Cs pz 60 3.106590 1 Cs py + 64 2.358584 1 Cs pz 63 -2.294581 1 Cs py + 52 2.173736 1 Cs pz 51 -2.114749 1 Cs py + Vector 177 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= -1.2D-15, 6.6D-15, -4.9D-15, r^2= 1.4D-03 + MO Center= -3.8D-17, 3.3D-17, -5.4D-17, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 109 2.338525 1 Cs d -1 104 -1.911854 1 Cs d -1 - 114 -1.837580 1 Cs d -1 119 1.300313 1 Cs d -1 - 112 1.171466 1 Cs d 2 107 -0.957728 1 Cs d 2 - 117 -0.920521 1 Cs d 2 124 -0.899887 1 Cs d -1 - 111 -0.656728 1 Cs d 1 122 0.651381 1 Cs d 2 - + 111 2.005241 1 Cs d 1 106 -1.639379 1 Cs d 1 + 116 -1.575690 1 Cs d 1 112 -1.169291 1 Cs d 2 + 121 1.114994 1 Cs d 1 108 1.036545 1 Cs d -2 + 107 0.955950 1 Cs d 2 117 0.918813 1 Cs d 2 + 103 -0.847424 1 Cs d -2 113 -0.814503 1 Cs d -2 + Vector 178 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= -6.0D-15, 6.8D-15, 2.2D-15, r^2= 1.4D-03 + MO Center= -7.2D-17, 3.1D-17, -2.3D-17, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 108 1.745854 1 Cs d -2 112 -1.538752 1 Cs d 2 - 103 -1.427318 1 Cs d -2 113 -1.371868 1 Cs d -2 - 107 1.258002 1 Cs d 2 117 1.209130 1 Cs d 2 - 110 -1.187664 1 Cs d 0 105 0.970971 1 Cs d 0 - 118 0.970764 1 Cs d -2 115 0.933250 1 Cs d 0 - + 108 2.464163 1 Cs d -2 103 -2.014569 1 Cs d -2 + 113 -1.936305 1 Cs d -2 118 1.370172 1 Cs d -2 + 123 -0.948234 1 Cs d -2 109 0.707289 1 Cs d -1 + 128 0.637959 1 Cs d -2 112 0.586600 1 Cs d 2 + 104 -0.578242 1 Cs d -1 114 -0.555778 1 Cs d -1 + Vector 179 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= 2.3D-13, 2.8D-13, -2.1D-13, r^2= 1.4D-03 + MO Center= -3.9D-17, 3.6D-17, 3.2D-17, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 1.622710 1 Cs d 2 108 1.493463 1 Cs d -2 - 111 1.394731 1 Cs d 1 107 -1.326642 1 Cs d 2 - 117 -1.275103 1 Cs d 2 103 -1.220976 1 Cs d -2 - 113 -1.173542 1 Cs d -2 106 -1.140258 1 Cs d 1 - 116 -1.095960 1 Cs d 1 122 0.902291 1 Cs d 2 - + 112 2.257083 1 Cs d 2 107 -1.845271 1 Cs d 2 + 117 -1.773584 1 Cs d 2 109 -1.256506 1 Cs d -1 + 122 1.255028 1 Cs d 2 104 1.027253 1 Cs d -1 + 114 0.987345 1 Cs d -1 127 -0.868547 1 Cs d 2 + 111 0.854141 1 Cs d 1 106 -0.698300 1 Cs d 1 + Vector 180 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= -1.9D-14, 5.8D-15, 1.7D-15, r^2= 1.4D-03 + MO Center= -3.1D-17, 7.9D-17, -5.4D-18, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 1.747816 1 Cs d 1 110 1.648321 1 Cs d 0 - 106 -1.428922 1 Cs d 1 116 -1.373409 1 Cs d 1 - 105 -1.347580 1 Cs d 0 115 -1.295227 1 Cs d 0 - 112 -0.983630 1 Cs d 2 121 0.971855 1 Cs d 1 - 120 0.916532 1 Cs d 0 107 0.804164 1 Cs d 2 - + 109 2.188520 1 Cs d -1 104 -1.789219 1 Cs d -1 + 114 -1.719709 1 Cs d -1 119 1.216904 1 Cs d -1 + 111 1.184805 1 Cs d 1 106 -0.968634 1 Cs d 1 + 116 -0.931004 1 Cs d 1 124 -0.842164 1 Cs d -1 + 112 0.756382 1 Cs d 2 110 0.677108 1 Cs d 0 + Vector 181 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= 1.4D-13, -2.4D-13, 8.4D-16, r^2= 1.4D-03 + MO Center= -4.5D-17, 2.2D-17, -7.7D-17, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 110 1.678118 1 Cs d 0 108 1.402101 1 Cs d -2 - 105 -1.371940 1 Cs d 0 111 -1.355211 1 Cs d 1 - 115 -1.318641 1 Cs d 0 103 -1.146284 1 Cs d -2 - 106 1.107949 1 Cs d 1 113 -1.101751 1 Cs d -2 - 116 1.064906 1 Cs d 1 120 0.933100 1 Cs d 0 - + 110 2.504563 1 Cs d 0 105 -2.047598 1 Cs d 0 + 115 -1.968051 1 Cs d 0 120 1.392637 1 Cs d 0 + 111 -0.983406 1 Cs d 1 125 -0.963780 1 Cs d 0 + 106 0.803980 1 Cs d 1 116 0.772746 1 Cs d 1 + 130 0.648418 1 Cs d 0 121 -0.546813 1 Cs d 1 + Vector 182 Occ=0.000000D+00 E= 6.303720D+03 - MO Center= -2.0D-14, 1.8D-14, -3.3D-15, r^2= 1.6D-03 + MO Center= -4.0D-16, -3.1D-16, -8.1D-16, r^2= 1.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -9.282164 1 Cs s 15 8.580986 1 Cs s @@ -4626,89 +4620,89 @@ task dft 19 4.663753 1 Cs s 14 -4.431753 1 Cs s 20 -3.399476 1 Cs s 21 2.326703 1 Cs s 22 -1.446395 1 Cs s 23 0.811815 1 Cs s - + Vector 183 Occ=0.000000D+00 E= 8.627527D+03 - MO Center= -3.5D-14, -2.7D-14, 1.1D-15, r^2= 8.5D-04 + MO Center= 2.5D-16, -1.2D-17, -1.6D-16, r^2= 8.5D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 3.479669 1 Cs py 54 -3.408460 1 Cs py - 57 2.867910 1 Cs py 48 -2.269026 1 Cs py - 60 -2.256538 1 Cs py 63 1.661247 1 Cs py - 52 -1.365628 1 Cs pz 55 1.337681 1 Cs pz - 66 -1.174138 1 Cs py 58 -1.125537 1 Cs pz - + 50 3.209842 1 Cs px 53 -3.144154 1 Cs px + 56 2.645520 1 Cs px 52 -2.104433 1 Cs pz + 47 -2.093076 1 Cs px 59 -2.081557 1 Cs px + 55 2.061368 1 Cs pz 58 -1.734454 1 Cs pz + 62 1.532427 1 Cs px 49 1.372261 1 Cs pz + Vector 184 Occ=0.000000D+00 E= 8.627527D+03 - MO Center= -2.9D-16, -2.9D-16, -1.7D-16, r^2= 8.5D-04 + MO Center= 2.4D-17, -5.9D-17, 3.0D-17, r^2= 8.5D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.574770 1 Cs pz 55 -3.501615 1 Cs pz - 58 2.946291 1 Cs pz 49 -2.331039 1 Cs pz - 61 -2.318210 1 Cs pz 64 1.706650 1 Cs pz - 51 1.397226 1 Cs py 54 -1.368632 1 Cs py - 67 -1.206228 1 Cs pz 57 1.151580 1 Cs py - + 51 2.986561 1 Cs py 54 -2.925444 1 Cs py + 57 2.461495 1 Cs py 52 -2.014216 1 Cs pz + 55 1.972996 1 Cs pz 48 -1.947480 1 Cs py + 60 -1.936762 1 Cs py 58 -1.660097 1 Cs pz + 63 1.425830 1 Cs py 50 -1.324813 1 Cs px + Vector 185 Occ=0.000000D+00 E= 8.627527D+03 - MO Center= -7.3D-13, -5.2D-13, -3.3D-13, r^2= 8.5D-04 + MO Center= 3.3D-17, 2.8D-17, 3.7D-17, r^2= 8.5D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 3.737983 1 Cs px 53 -3.661487 1 Cs px - 56 3.080809 1 Cs px 47 -2.437467 1 Cs px - 59 -2.424052 1 Cs px 62 1.784570 1 Cs px - 65 -1.261300 1 Cs px 68 0.867345 1 Cs px - 51 -0.819394 1 Cs py 54 0.802626 1 Cs py - + 52 2.499208 1 Cs pz 55 -2.448063 1 Cs pz + 51 2.410845 1 Cs py 54 -2.361509 1 Cs py + 58 2.059823 1 Cs pz 57 1.986995 1 Cs py + 49 -1.629685 1 Cs pz 50 1.635094 1 Cs px + 61 -1.620717 1 Cs pz 53 -1.601633 1 Cs px + Vector 186 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= 2.8D-16, 2.0D-15, -7.9D-16, r^2= 5.0D-04 + MO Center= -1.3D-17, 5.7D-19, -1.4D-17, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 1.758376 1 Cs d -1 99 -1.440120 1 Cs d -1 - 109 -1.347333 1 Cs d -1 107 1.011051 1 Cs d 2 - 114 0.925830 1 Cs d -1 102 -0.828056 1 Cs d 2 - 112 -0.774705 1 Cs d 2 106 -0.733154 1 Cs d 1 - 119 -0.643347 1 Cs d -1 101 0.600457 1 Cs d 1 - + 106 2.023114 1 Cs d 1 101 -1.656941 1 Cs d 1 + 111 -1.550184 1 Cs d 1 116 1.065221 1 Cs d 1 + 121 -0.740208 1 Cs d 1 103 -0.540529 1 Cs d -2 + 126 0.517071 1 Cs d 1 105 -0.492615 1 Cs d 0 + 98 0.442696 1 Cs d -2 108 0.414174 1 Cs d -2 + Vector 187 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= 4.4D-13, 3.8D-13, 6.2D-13, r^2= 5.0D-04 + MO Center= 5.8D-18, 7.1D-18, 1.4D-18, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.298141 1 Cs d 2 105 1.277220 1 Cs d 0 - 104 -1.118705 1 Cs d -1 102 -1.063184 1 Cs d 2 - 100 -1.046050 1 Cs d 0 112 -0.994684 1 Cs d 2 - 110 -0.978653 1 Cs d 0 99 0.916226 1 Cs d -1 - 109 0.857193 1 Cs d -1 117 0.683505 1 Cs d 2 - + 105 1.973632 1 Cs d 0 100 -1.616415 1 Cs d 0 + 110 -1.512270 1 Cs d 0 115 1.039168 1 Cs d 0 + 103 -0.895741 1 Cs d -2 98 0.733617 1 Cs d -2 + 120 -0.722104 1 Cs d 0 108 0.686350 1 Cs d -2 + 125 0.504424 1 Cs d 0 113 -0.471631 1 Cs d -2 + Vector 188 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= -4.2D-15, 6.7D-16, 5.2D-16, r^2= 5.0D-04 + MO Center= -1.5D-17, 3.6D-17, -8.5D-18, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 1.684788 1 Cs d 1 101 -1.379850 1 Cs d 1 - 111 -1.290947 1 Cs d 1 107 1.155248 1 Cs d 2 - 102 -0.946155 1 Cs d 2 112 -0.885194 1 Cs d 2 - 116 0.887084 1 Cs d 1 121 -0.616422 1 Cs d 1 - 105 -0.609074 1 Cs d 0 117 0.608268 1 Cs d 2 - + 103 1.675614 1 Cs d -2 98 -1.372336 1 Cs d -2 + 108 -1.283917 1 Cs d -2 104 1.203788 1 Cs d -1 + 99 -0.985909 1 Cs d -1 109 -0.922387 1 Cs d -1 + 113 0.882253 1 Cs d -2 114 0.633825 1 Cs d -1 + 105 0.611668 1 Cs d 0 118 -0.613066 1 Cs d -2 + Vector 189 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= 1.9D-14, 3.5D-14, 7.7D-15, r^2= 5.0D-04 + MO Center= -8.0D-18, 1.4D-17, 7.4D-18, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 1.999509 1 Cs d -2 98 -1.637608 1 Cs d -2 - 108 -1.532098 1 Cs d -2 113 1.052793 1 Cs d -2 - 118 -0.731571 1 Cs d -2 106 -0.593746 1 Cs d 1 - 123 0.511038 1 Cs d -2 105 -0.506100 1 Cs d 0 - 101 0.486281 1 Cs d 1 111 0.454950 1 Cs d 1 - + 107 1.821931 1 Cs d 2 102 -1.492171 1 Cs d 2 + 112 -1.396031 1 Cs d 2 104 -1.001617 1 Cs d -1 + 117 0.959293 1 Cs d 2 99 0.820330 1 Cs d -1 + 109 0.767476 1 Cs d -1 122 -0.666600 1 Cs d 2 + 114 -0.527377 1 Cs d -1 103 0.474273 1 Cs d -2 + Vector 190 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= -3.1D-15, 2.4D-15, 8.2D-15, r^2= 5.0D-04 + MO Center= 8.1D-19, 1.7D-17, -1.4D-17, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.568142 1 Cs d 0 100 -1.284317 1 Cs d 0 - 110 -1.201569 1 Cs d 0 106 0.926094 1 Cs d 1 - 107 -0.829144 1 Cs d 2 115 0.825667 1 Cs d 0 - 101 -0.758476 1 Cs d 1 111 -0.709607 1 Cs d 1 - 102 0.679073 1 Cs d 2 103 0.681567 1 Cs d -2 - + 104 1.464918 1 Cs d -1 99 -1.199775 1 Cs d -1 + 107 1.203031 1 Cs d 2 109 -1.122474 1 Cs d -1 + 102 -0.985289 1 Cs d 2 112 -0.921807 1 Cs d 2 + 103 -0.804025 1 Cs d -2 114 0.771317 1 Cs d -1 + 98 0.658501 1 Cs d -2 117 0.633427 1 Cs d 2 + Vector 191 Occ=0.000000D+00 E= 1.654513D+04 - MO Center= 4.3D-14, -2.2D-13, 5.1D-14, r^2= 5.9D-04 + MO Center= -3.3D-16, 4.8D-17, 2.7D-16, r^2= 5.9D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -7.309578 1 Cs s 14 7.187692 1 Cs s @@ -4716,39 +4710,39 @@ task dft 13 -4.044615 1 Cs s 18 3.478567 1 Cs s 19 -2.660366 1 Cs s 20 1.954155 1 Cs s 21 -1.345487 1 Cs s 22 0.839751 1 Cs s - + Vector 192 Occ=0.000000D+00 E= 2.306658D+04 - MO Center= -9.6D-16, 1.3D-16, -4.6D-16, r^2= 2.8D-04 + MO Center= -1.2D-17, -1.7D-16, -1.4D-17, r^2= 2.8D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 1.933858 1 Cs pz 52 -1.757896 1 Cs pz - 47 1.690934 1 Cs px 50 -1.537076 1 Cs px - 55 1.467544 1 Cs pz 46 -1.445923 1 Cs pz - 53 1.283196 1 Cs px 44 -1.264291 1 Cs px - 58 -1.199080 1 Cs pz 56 -1.048456 1 Cs px - + 48 2.669530 1 Cs py 51 -2.426629 1 Cs py + 54 2.025822 1 Cs py 45 -1.995976 1 Cs py + 57 -1.655230 1 Cs py 60 1.310666 1 Cs py + 63 -0.975822 1 Cs py 66 0.696027 1 Cs py + 69 -0.481438 1 Cs py 72 0.295360 1 Cs py + Vector 193 Occ=0.000000D+00 E= 2.306658D+04 - MO Center= -3.8D-14, 2.0D-13, -4.5D-14, r^2= 2.8D-04 + MO Center= 3.1D-17, -1.1D-18, -1.5D-19, r^2= 2.8D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 2.568809 1 Cs py 51 -2.335073 1 Cs py - 54 1.949389 1 Cs py 45 -1.920668 1 Cs py - 57 -1.592779 1 Cs py 60 1.261215 1 Cs py - 63 -0.939004 1 Cs py 66 0.669766 1 Cs py - 49 -0.587459 1 Cs pz 52 0.534006 1 Cs pz - + 47 2.671880 1 Cs px 50 -2.428765 1 Cs px + 53 2.027606 1 Cs px 44 -1.997733 1 Cs px + 56 -1.656687 1 Cs px 59 1.311820 1 Cs px + 62 -0.976681 1 Cs px 65 0.696639 1 Cs px + 68 -0.481862 1 Cs px 71 0.295620 1 Cs px + Vector 194 Occ=0.000000D+00 E= 2.306658D+04 - MO Center= -1.6D-15, 3.5D-16, 9.6D-16, r^2= 2.8D-04 + MO Center= -3.9D-18, 7.9D-19, 9.9D-18, r^2= 2.8D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 2.021047 1 Cs px 50 -1.837152 1 Cs px - 49 -1.760527 1 Cs pz 52 1.600337 1 Cs pz - 53 1.533709 1 Cs px 44 -1.511113 1 Cs px - 55 -1.336009 1 Cs pz 46 1.316325 1 Cs pz - 56 -1.253141 1 Cs px 58 1.091607 1 Cs pz - + 49 2.667500 1 Cs pz 52 -2.424784 1 Cs pz + 55 2.024282 1 Cs pz 46 -1.994458 1 Cs pz + 58 -1.653972 1 Cs pz 61 1.309670 1 Cs pz + 64 -0.975080 1 Cs pz 67 0.695497 1 Cs pz + 70 -0.481072 1 Cs pz 73 0.295135 1 Cs pz + Vector 195 Occ=0.000000D+00 E= 4.251422D+04 - MO Center= -4.3D-15, 2.0D-14, -4.5D-15, r^2= 2.1D-04 + MO Center= -2.2D-17, 1.3D-16, -1.9D-17, r^2= 2.1D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.889298 1 Cs s 14 -5.697694 1 Cs s @@ -4756,39 +4750,39 @@ task dft 16 -3.401090 1 Cs s 17 2.574774 1 Cs s 18 -2.000092 1 Cs s 19 1.541377 1 Cs s 20 -1.138268 1 Cs s 21 0.786320 1 Cs s - + Vector 196 Occ=0.000000D+00 E= 6.601919D+04 - MO Center= -3.3D-18, -1.0D-17, 6.0D-17, r^2= 8.3D-05 + MO Center= -1.9D-19, -1.3D-18, 7.9D-19, r^2= 8.3D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 1.612505 1 Cs pz 43 -1.437627 1 Cs pz - 49 -1.317851 1 Cs pz 52 1.063466 1 Cs pz - 55 -0.879933 1 Cs pz 45 0.822885 1 Cs py - 42 -0.733642 1 Cs py 58 0.727939 1 Cs pz - 48 -0.672518 1 Cs py 61 -0.583215 1 Cs pz - + 45 1.713917 1 Cs py 42 -1.528041 1 Cs py + 48 -1.400731 1 Cs py 51 1.130348 1 Cs py + 54 -0.935273 1 Cs py 57 0.773720 1 Cs py + 60 -0.619894 1 Cs py 46 -0.538161 1 Cs pz + 43 0.479797 1 Cs pz 63 0.465224 1 Cs py + Vector 197 Occ=0.000000D+00 E= 6.601919D+04 - MO Center= -7.2D-17, -7.2D-18, -1.0D-17, r^2= 8.3D-05 + MO Center= 3.6D-18, -3.4D-19, -3.3D-18, r^2= 8.3D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 1.810273 1 Cs px 41 -1.613947 1 Cs px - 47 -1.479480 1 Cs px 50 1.193896 1 Cs px - 53 -0.987854 1 Cs px 56 0.817218 1 Cs px - 59 -0.654744 1 Cs px 62 0.491378 1 Cs px - 65 -0.352264 1 Cs px 68 0.244365 1 Cs px - + 46 -1.295013 1 Cs pz 44 1.259099 1 Cs px + 43 1.154567 1 Cs pz 41 -1.122548 1 Cs px + 49 1.058374 1 Cs pz 47 -1.029023 1 Cs px + 52 -0.854076 1 Cs pz 50 0.830391 1 Cs px + 55 0.706680 1 Cs pz 53 -0.687082 1 Cs px + Vector 198 Occ=0.000000D+00 E= 6.601919D+04 - MO Center= -1.7D-15, 2.0D-15, -4.2D-16, r^2= 8.3D-05 + MO Center= -2.8D-18, -2.2D-19, -2.3D-18, r^2= 8.3D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.619546 1 Cs py 42 -1.443905 1 Cs py - 48 -1.323605 1 Cs py 51 1.068110 1 Cs py - 54 -0.883776 1 Cs py 46 -0.824966 1 Cs pz - 43 0.735497 1 Cs pz 57 0.731118 1 Cs py - 49 0.674219 1 Cs pz 60 -0.585762 1 Cs py - + 44 1.281327 1 Cs px 46 1.156308 1 Cs pz + 41 -1.142365 1 Cs px 47 -1.047188 1 Cs px + 43 -1.030905 1 Cs pz 49 -0.945015 1 Cs pz + 50 0.845050 1 Cs px 52 0.762599 1 Cs pz + 53 -0.699211 1 Cs px 55 -0.630990 1 Cs pz + Vector 199 Occ=0.000000D+00 E= 1.079685D+05 - MO Center= -2.2D-16, 1.4D-16, -3.2D-17, r^2= 7.7D-05 + MO Center= -1.4D-18, 1.9D-18, 5.1D-18, r^2= 7.7D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.746343 1 Cs s 13 -4.402187 1 Cs s @@ -4796,39 +4790,39 @@ task dft 15 -2.561018 1 Cs s 16 1.927038 1 Cs s 17 -1.472074 1 Cs s 18 1.152212 1 Cs s 19 -0.892237 1 Cs s 20 0.660780 1 Cs s - + Vector 200 Occ=0.000000D+00 E= 2.037359D+05 - MO Center= -3.3D-16, -1.2D-15, -6.7D-17, r^2= 2.0D-05 + MO Center= -1.6D-19, 8.4D-20, 2.2D-19, r^2= 2.0D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.300668 1 Cs py 42 -1.178259 1 Cs py - 45 0.831425 1 Cs py 48 -0.625283 1 Cs py - 51 0.507499 1 Cs py 54 -0.426289 1 Cs py - 38 0.372651 1 Cs px 57 0.356483 1 Cs py - 41 -0.337580 1 Cs px 60 -0.287482 1 Cs py - + 38 1.274450 1 Cs px 41 -1.154508 1 Cs px + 44 0.814665 1 Cs px 47 -0.612678 1 Cs px + 50 0.497268 1 Cs px 39 0.459287 1 Cs py + 42 -0.416062 1 Cs py 53 -0.417696 1 Cs px + 56 0.349297 1 Cs px 45 0.293590 1 Cs py + Vector 201 Occ=0.000000D+00 E= 2.037359D+05 - MO Center= -8.6D-18, 1.2D-18, 1.3D-17, r^2= 2.0D-05 + MO Center= 2.3D-19, -3.8D-19, -9.0D-19, r^2= 2.0D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 1.237750 1 Cs pz 43 -1.121262 1 Cs pz - 46 0.791206 1 Cs pz 49 -0.595035 1 Cs pz - 38 -0.545271 1 Cs px 41 0.493955 1 Cs px - 52 0.482949 1 Cs pz 55 -0.405667 1 Cs pz - 44 -0.348553 1 Cs px 58 0.339239 1 Cs pz - + 40 1.192792 1 Cs pz 43 -1.080536 1 Cs pz + 46 0.762468 1 Cs pz 39 0.593939 1 Cs py + 49 -0.573422 1 Cs pz 42 -0.538042 1 Cs py + 52 0.465407 1 Cs pz 55 -0.390933 1 Cs pz + 45 0.379663 1 Cs py 58 0.326917 1 Cs pz + Vector 202 Occ=0.000000D+00 E= 2.037359D+05 - MO Center= -5.2D-18, 1.8D-18, -1.8D-18, r^2= 2.0D-05 + MO Center= 1.7D-19, 1.0D-19, 1.7D-20, r^2= 2.0D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.183298 1 Cs px 41 -1.071935 1 Cs px - 44 0.756399 1 Cs px 47 -0.568858 1 Cs px - 40 0.546427 1 Cs pz 43 -0.495002 1 Cs pz - 50 0.461703 1 Cs px 53 -0.387821 1 Cs px - 39 -0.370955 1 Cs py 46 0.349292 1 Cs pz - + 39 1.128130 1 Cs py 42 -1.021959 1 Cs py + 45 0.721133 1 Cs py 40 -0.642194 1 Cs pz + 43 0.581755 1 Cs pz 48 -0.542336 1 Cs py + 51 0.440177 1 Cs py 46 -0.410509 1 Cs pz + 38 -0.388967 1 Cs px 54 -0.369740 1 Cs py + Vector 203 Occ=0.000000D+00 E= 2.711637D+05 - MO Center= 3.8D-16, 1.4D-15, 1.2D-16, r^2= 2.7D-05 + MO Center= 6.4D-19, -3.1D-19, -5.6D-19, r^2= 2.7D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.776508 1 Cs s 12 -3.362918 1 Cs s @@ -4836,9 +4830,9 @@ task dft 14 -1.892789 1 Cs s 15 1.425638 1 Cs s 16 -1.083279 1 Cs s 17 0.833656 1 Cs s 18 -0.655427 1 Cs s 19 0.508807 1 Cs s - - Vector 204 Occ=0.000000D+00 E= 6.687641D+05 - MO Center= 2.1D-15, 2.9D-15, 1.5D-16, r^2= 8.7D-06 + + Vector 204 Occ=0.000000D+00 E= 6.687642D+05 + MO Center= 2.6D-18, 3.9D-18, -7.3D-18, r^2= 8.7D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.988765 1 Cs s 11 -2.546400 1 Cs s @@ -4846,277 +4840,288 @@ task dft 13 -1.372791 1 Cs s 14 1.026934 1 Cs s 15 -0.781456 1 Cs s 16 0.597982 1 Cs s 17 -0.462084 1 Cs s 18 0.364106 1 Cs s - + Vector 205 Occ=0.000000D+00 E= 6.700641D+05 - MO Center= -8.2D-16, -2.8D-15, 1.0D-16, r^2= 3.9D-06 + MO Center= -3.2D-18, 1.4D-18, 5.8D-18, r^2= 3.9D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.136030 1 Cs py 39 -0.805280 1 Cs py - 42 0.473083 1 Cs py 35 0.331796 1 Cs px - 45 -0.316108 1 Cs py 48 0.241176 1 Cs py - 38 -0.235195 1 Cs px 51 -0.198686 1 Cs py - 54 0.168386 1 Cs py 57 -0.141502 1 Cs py - + 37 1.008307 1 Cs pz 40 -0.714743 1 Cs pz + 35 -0.564378 1 Cs px 43 0.419895 1 Cs pz + 38 0.400062 1 Cs px 46 -0.280568 1 Cs pz + 36 0.259216 1 Cs py 41 -0.235027 1 Cs px + 49 0.214061 1 Cs pz 39 -0.183746 1 Cs py + Vector 206 Occ=0.000000D+00 E= 6.700641D+05 - MO Center= -1.3D-15, 5.1D-16, -4.8D-16, r^2= 3.9D-06 + MO Center= -1.4D-18, -4.6D-18, 3.4D-19, r^2= 3.9D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.110435 1 Cs px 38 -0.787138 1 Cs px - 41 0.462425 1 Cs px 36 -0.314563 1 Cs py - 44 -0.308986 1 Cs px 37 0.265294 1 Cs pz - 47 0.235742 1 Cs px 39 0.222980 1 Cs py - 50 -0.194209 1 Cs px 40 -0.188055 1 Cs pz - + 36 1.130120 1 Cs py 39 -0.801092 1 Cs py + 42 0.470622 1 Cs py 35 0.339260 1 Cs px + 45 -0.314464 1 Cs py 38 -0.240486 1 Cs px + 48 0.239921 1 Cs py 51 -0.197652 1 Cs py + 54 0.167510 1 Cs py 41 0.141280 1 Cs px + Vector 207 Occ=0.000000D+00 E= 6.700641D+05 - MO Center= 9.3D-20, 5.0D-21, -1.9D-19, r^2= 3.9D-06 + MO Center= 2.2D-18, -4.5D-19, 1.6D-18, r^2= 3.9D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.153374 1 Cs pz 40 -0.817575 1 Cs pz - 43 0.480306 1 Cs pz 46 -0.320934 1 Cs pz - 49 0.244858 1 Cs pz 35 -0.243399 1 Cs px - 52 -0.201719 1 Cs pz 38 0.172534 1 Cs px - 55 0.170957 1 Cs pz 58 -0.143662 1 Cs pz - + 35 0.984265 1 Cs px 38 -0.697701 1 Cs px + 37 0.612852 1 Cs pz 40 -0.434423 1 Cs pz + 41 0.409883 1 Cs px 44 -0.273879 1 Cs px + 43 0.255213 1 Cs pz 36 -0.240900 1 Cs py + 47 0.208957 1 Cs px 50 -0.172143 1 Cs px + Vector 208 Occ=0.000000D+00 E= 1.609339D+06 - MO Center= 1.8D-17, 3.5D-17, 3.1D-18, r^2= 2.7D-06 + MO Center= 6.6D-20, 4.5D-19, 8.2D-20, r^2= 2.7D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 2.364470 1 Cs s 10 -1.919494 1 Cs s + 9 2.364471 1 Cs s 10 -1.919494 1 Cs s 8 -1.650215 1 Cs s 11 1.360374 1 Cs s 12 -0.973916 1 Cs s 13 0.719755 1 Cs s 14 -0.544146 1 Cs s 15 0.416890 1 Cs s 16 -0.320217 1 Cs s 17 0.247945 1 Cs s - + Vector 209 Occ=0.000000D+00 E= 2.403679D+06 - MO Center= 1.6D-20, 3.1D-20, -5.0D-20, r^2= 5.1D-07 + MO Center= -2.7D-20, 2.4D-20, 2.0D-20, r^2= 5.1D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.999382 1 Cs pz 37 -0.498820 1 Cs pz - 32 -0.414896 1 Cs px 40 0.238939 1 Cs pz - 35 0.207086 1 Cs px 43 -0.135888 1 Cs pz - 33 0.109583 1 Cs py 38 -0.099196 1 Cs px - 46 0.092503 1 Cs pz 49 -0.071530 1 Cs pz - + 32 0.946499 1 Cs px 35 -0.472424 1 Cs px + 33 -0.422310 1 Cs py 34 -0.329706 1 Cs pz + 38 0.226295 1 Cs px 36 0.210787 1 Cs py + 37 0.164566 1 Cs pz 41 -0.128697 1 Cs px + 39 -0.100969 1 Cs py 44 0.087608 1 Cs px + Vector 210 Occ=0.000000D+00 E= 2.403679D+06 - MO Center= 4.4D-20, -2.8D-20, 1.2D-20, r^2= 5.1D-07 + MO Center= -1.2D-21, 2.6D-20, 5.3D-21, r^2= 5.1D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.815994 1 Cs px 33 -0.594860 1 Cs py - 35 -0.407285 1 Cs px 34 0.403989 1 Cs pz - 36 0.296912 1 Cs py 37 -0.201642 1 Cs pz - 38 0.195093 1 Cs px 39 -0.142223 1 Cs py - 41 -0.110952 1 Cs px 40 0.096588 1 Cs pz - + 33 0.985888 1 Cs py 36 -0.492085 1 Cs py + 32 0.456726 1 Cs px 39 0.235713 1 Cs py + 35 -0.227965 1 Cs px 42 -0.134053 1 Cs py + 38 0.109197 1 Cs px 45 0.091254 1 Cs py + 48 -0.070565 1 Cs py 41 -0.062102 1 Cs px + Vector 211 Occ=0.000000D+00 E= 2.403679D+06 - MO Center= -6.2D-18, -9.5D-18, -1.5D-18, r^2= 5.1D-07 + MO Center= -1.1D-20, -6.1D-21, 3.2D-20, r^2= 5.1D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.903905 1 Cs py 32 0.587305 1 Cs px - 36 -0.451164 1 Cs py 35 -0.293141 1 Cs px - 39 0.216112 1 Cs py 34 0.144707 1 Cs pz - 38 0.140417 1 Cs px 42 -0.122905 1 Cs py - 45 0.083665 1 Cs py 41 -0.079857 1 Cs px - - Vector 212 Occ=0.000000D+00 E= 3.788633D+06 - MO Center= -8.9D-19, -1.4D-18, -6.7D-21, r^2= 7.3D-07 + 34 1.035311 1 Cs pz 37 -0.516753 1 Cs pz + 32 0.280095 1 Cs px 40 0.247529 1 Cs pz + 33 -0.180528 1 Cs py 43 -0.140773 1 Cs pz + 35 -0.139803 1 Cs px 46 0.095828 1 Cs pz + 36 0.090106 1 Cs py 49 -0.074102 1 Cs pz + + Vector 212 Occ=0.000000D+00 E= 3.788636D+06 + MO Center= -6.9D-20, -1.6D-19, -3.4D-20, r^2= 7.3D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.878792 1 Cs s 9 -1.436681 1 Cs s - 7 -1.410141 1 Cs s 10 0.972021 1 Cs s + 8 1.878793 1 Cs s 9 -1.436682 1 Cs s + 7 -1.410143 1 Cs s 10 0.972021 1 Cs s 11 -0.672383 1 Cs s 12 0.486557 1 Cs s 13 -0.363519 1 Cs s 14 0.276653 1 Cs s 15 -0.212710 1 Cs s 16 0.163685 1 Cs s - - Vector 213 Occ=0.000000D+00 E= 9.114945D+06 - MO Center= 3.4D-22, 2.7D-20, 1.5D-20, r^2= 1.6D-07 + + Vector 213 Occ=0.000000D+00 E= 9.115002D+06 + MO Center= -1.5D-20, -2.7D-20, 3.1D-20, r^2= 1.6D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.394636 1 Cs s 6 -1.197367 1 Cs s + 7 1.394638 1 Cs s 6 -1.197374 1 Cs s 8 -0.999440 1 Cs s 9 0.641830 1 Cs s 10 -0.425947 1 Cs s 11 0.298544 1 Cs s - 12 -0.218586 1 Cs s 13 0.164423 1 Cs s - 5 -0.134477 1 Cs s 14 -0.125574 1 Cs s - - Vector 214 Occ=0.000000D+00 E= 2.193160D+07 - MO Center= 1.1D-21, -4.6D-21, 4.2D-21, r^2= 3.3D-08 + 12 -0.218585 1 Cs s 13 0.164423 1 Cs s + 5 -0.134486 1 Cs s 14 -0.125574 1 Cs s + + Vector 214 Occ=0.000000D+00 E= 2.193258D+07 + MO Center= 5.8D-21, 2.2D-21, 1.8D-20, r^2= 3.3D-08 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.267627 1 Cs s 5 1.192288 1 Cs s - 7 0.720804 1 Cs s 8 -0.432161 1 Cs s - 9 0.271500 1 Cs s 10 -0.182201 1 Cs s - 4 0.161304 1 Cs s 11 0.129068 1 Cs s - 12 -0.095085 1 Cs s 13 0.071752 1 Cs s - - Vector 215 Occ=0.000000D+00 E= 5.096510D+07 - MO Center= 1.9D-21, -4.8D-22, 5.8D-21, r^2= 6.8D-09 + 6 -1.267698 1 Cs s 5 1.192455 1 Cs s + 7 0.720826 1 Cs s 8 -0.432172 1 Cs s + 9 0.271507 1 Cs s 10 -0.182206 1 Cs s + 4 0.161174 1 Cs s 11 0.129072 1 Cs s + 12 -0.095088 1 Cs s 13 0.071754 1 Cs s + + Vector 215 Occ=0.000000D+00 E= 5.099361D+07 + MO Center= 3.6D-21, 4.2D-21, 2.6D-22, r^2= 6.8D-09 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.308948 1 Cs s 4 -1.172444 1 Cs s - 6 -0.694732 1 Cs s 7 0.317145 1 Cs s - 8 -0.184630 1 Cs s 3 -0.172957 1 Cs s - 9 0.116759 1 Cs s 10 -0.079012 1 Cs s - 2 -0.056201 1 Cs s 11 0.056259 1 Cs s - - Vector 216 Occ=0.000000D+00 E= 1.143757D+08 - MO Center= 3.1D-22, 3.0D-21, 5.8D-21, r^2= 1.3D-09 + 5 1.309296 1 Cs s 4 -1.173129 1 Cs s + 6 -0.694800 1 Cs s 7 0.317162 1 Cs s + 8 -0.184641 1 Cs s 3 -0.173945 1 Cs s + 9 0.116766 1 Cs s 10 -0.079017 1 Cs s + 11 0.056263 1 Cs s 2 -0.053589 1 Cs s + + Vector 216 Occ=0.000000D+00 E= 1.148685D+08 + MO Center= -3.9D-22, 2.0D-21, -5.3D-22, r^2= 1.3D-09 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.291350 1 Cs s 3 -1.085827 1 Cs s - 5 -0.715917 1 Cs s 6 0.304819 1 Cs s - 2 -0.260082 1 Cs s 7 -0.133266 1 Cs s - 8 0.077791 1 Cs s 9 -0.049500 1 Cs s - 1 -0.039421 1 Cs s 10 0.033638 1 Cs s - - Vector 217 Occ=0.000000D+00 E= 2.414431D+08 - MO Center= 5.9D-22, -1.0D-21, 3.3D-21, r^2= 3.5D-10 + 4 1.299719 1 Cs s 3 -1.104427 1 Cs s + 5 -0.718416 1 Cs s 6 0.305644 1 Cs s + 2 -0.246781 1 Cs s 7 -0.133612 1 Cs s + 8 0.077995 1 Cs s 9 -0.049631 1 Cs s + 10 0.033727 1 Cs s 1 -0.033174 1 Cs s + + Vector 217 Occ=0.000000D+00 E= 2.497735D+08 + MO Center= -1.0D-22, -3.2D-22, 7.9D-23, r^2= 3.4D-10 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.439028 1 Cs s 2 -1.239554 1 Cs s - 4 -0.814795 1 Cs s 5 0.356529 1 Cs s - 6 -0.144339 1 Cs s 1 -0.118246 1 Cs s - 7 0.063044 1 Cs s 8 -0.036962 1 Cs s - - Vector 218 Occ=0.000000D+00 E= 2.679770D+09 - MO Center= 1.4D-22, 6.5D-23, -1.6D-22, r^2= 5.1D-11 + 3 1.422409 1 Cs s 2 -1.242480 1 Cs s + 4 -0.798905 1 Cs s 5 0.348898 1 Cs s + 6 -0.141272 1 Cs s 1 -0.119662 1 Cs s + 7 0.061727 1 Cs s 8 -0.036196 1 Cs s + + Vector 218 Occ=0.000000D+00 E= 3.467943D+09 + MO Center= -2.6D-22, -3.8D-22, -4.9D-22, r^2= 5.3D-11 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.377366 1 Cs s 2 -1.340151 1 Cs s - 3 0.692379 1 Cs s 4 -0.298209 1 Cs s - 5 0.124146 1 Cs s 6 -0.050580 1 Cs s - + 1 1.377416 1 Cs s 2 -1.340065 1 Cs s + 3 0.697030 1 Cs s 4 -0.302199 1 Cs s + 5 0.126097 1 Cs s 6 -0.051417 1 Cs s + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 8 7 9 10 - overlap 1.000 1.000 0.951 0.971 0.977 1.000 0.985 0.982 0.988 0.913 + beta 1 2 3 5 5 6 8 9 7 12 + overlap 1.000 1.000 0.748 0.723 0.632 1.000 0.839 0.741 0.669 0.618 alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 14 13 15 17 18 16 23 21 - overlap 0.981 0.958 0.799 0.733 1.000 0.845 0.897 0.945 0.682 0.771 + beta 13 14 11 12 15 16 17 18 23 20 + overlap 0.763 0.698 0.576 0.570 1.000 0.804 0.821 0.981 0.748 0.630 alpha 21 22 23 24 25 26 27 28 29 30 - beta 22 20 19 24 27 25 26 29 28 31 - overlap 0.924 0.704 0.696 1.000 0.859 0.958 0.826 0.638 0.830 0.597 + beta 19 21 22 24 27 26 25 29 28 31 + overlap 0.621 0.825 0.622 1.000 0.911 0.997 0.914 0.638 0.830 0.753 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 34 35 40 39 38 40 - overlap 0.685 0.805 0.809 0.664 0.580 0.821 0.656 0.715 0.647 0.643 + beta 32 30 33 36 34 34 37 41 39 40 + overlap 0.733 0.851 0.809 0.764 0.629 0.693 0.733 0.865 0.831 0.892 alpha 41 42 43 44 45 46 47 48 49 50 - beta 37 42 43 45 44 47 50 46 48 49 - overlap 0.867 0.967 0.809 0.808 0.903 0.702 0.879 0.911 0.671 0.880 + beta 38 42 44 45 43 48 50 46 49 47 + overlap 0.913 0.967 0.772 0.741 0.953 0.722 0.735 0.900 0.794 0.824 alpha 51 52 53 54 55 56 57 58 59 60 - beta 55 56 53 51 55 54 57 58 60 61 - overlap 0.511 0.613 0.578 0.615 0.628 0.782 0.723 0.999 0.600 0.742 + beta 54 52 56 57 57 53 55 58 60 61 + overlap 0.818 0.972 0.820 0.654 0.652 0.725 0.590 0.999 0.644 0.599 alpha 61 62 63 64 65 66 67 68 69 70 - beta 63 59 60 66 64 65 68 73 68 71 - overlap 0.839 0.926 0.735 0.734 0.782 0.948 0.647 0.681 0.582 0.778 + beta 61 62 60 65 64 66 68 67 73 67 + overlap 0.673 0.703 0.620 0.904 0.738 0.725 0.628 0.617 0.820 0.511 alpha 71 72 73 74 75 76 77 78 79 80 - beta 69 67 69 74 82 78 79 74 79 77 - overlap 0.646 0.731 0.574 0.645 0.707 0.513 0.539 0.490 0.633 0.691 + beta 72 70 71 80 76 78 80 77 75 74 + overlap 0.820 0.576 0.736 0.565 0.659 0.602 0.637 0.832 0.799 0.748 alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 80 83 95 94 93 92 91 90 84 - overlap 0.619 0.823 1.000 0.756 0.586 0.824 0.744 0.851 0.744 0.606 + beta 81 82 83 91 92 93 91 94 90 85 + overlap 0.784 0.856 1.000 0.544 0.823 0.565 0.759 0.724 0.603 0.632 alpha 91 92 93 94 95 96 97 98 99 100 - beta 89 87 85 86 84 96 98 97 105 99 - overlap 0.760 0.537 0.735 0.759 0.721 0.867 0.868 0.951 0.666 0.817 + beta 84 86 87 89 88 97 96 98 103 99 + overlap 0.585 0.730 0.662 0.731 0.754 0.895 0.927 0.914 0.904 0.790 alpha 101 102 103 104 105 106 107 108 109 110 - beta 102 101 105 104 103 106 108 109 110 113 - overlap 0.704 0.669 0.529 0.625 0.604 0.888 0.803 0.814 0.725 0.768 + beta 104 105 102 100 105 107 108 111 112 109 + overlap 0.654 0.711 0.707 0.680 0.633 0.727 0.461 0.534 0.597 0.508 alpha 111 112 113 114 115 116 117 118 119 120 - beta 114 111 112 112 115 119 118 116 117 120 - overlap 0.619 0.642 0.594 0.657 0.837 0.922 0.925 0.797 0.778 1.000 + beta 112 113 109 108 118 116 117 119 115 120 + overlap 0.682 0.638 0.692 0.659 0.917 0.915 0.952 0.729 0.720 1.000 alpha 121 122 123 124 125 126 127 128 129 130 - beta 121 122 123 124 125 126 128 127 129 130 - overlap 0.904 0.908 0.913 0.689 0.946 0.761 0.767 0.679 1.000 0.858 + beta 121 123 122 125 124 126 127 124 129 132 + overlap 0.812 0.800 0.701 0.822 0.650 0.681 0.934 0.756 1.000 0.661 alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 134 137 136 134 138 139 140 - overlap 0.981 0.874 0.789 0.642 0.762 0.757 0.598 0.934 0.997 0.935 + beta 131 130 137 134 135 136 133 138 140 139 + overlap 0.761 0.762 0.566 0.732 0.622 0.711 0.887 0.869 0.970 0.854 alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 145 142 144 143 146 147 148 149 150 - overlap 1.000 0.704 0.960 0.977 0.702 0.887 0.930 0.997 0.930 1.000 + beta 141 143 142 144 145 146 149 147 148 150 + overlap 1.000 0.605 0.756 0.733 0.738 0.913 0.944 0.798 0.844 1.000 alpha 151 152 153 154 155 156 157 158 159 160 - beta 152 151 154 153 155 156 157 158 161 159 - overlap 0.942 0.941 0.992 0.937 0.892 0.876 0.956 0.913 0.674 0.808 + beta 154 151 153 152 153 157 158 156 161 160 + overlap 0.579 0.764 0.647 0.770 0.583 0.845 0.868 0.725 0.673 0.675 alpha 161 162 163 164 165 166 167 168 169 170 - beta 162 163 160 164 166 165 166 170 168 171 - overlap 0.806 0.606 0.714 1.000 0.666 0.889 0.743 0.843 0.947 0.928 + beta 159 159 162 164 166 165 167 172 171 168 + overlap 0.646 0.608 0.583 1.000 0.781 0.610 0.810 0.784 0.631 0.842 alpha 171 172 173 174 175 176 177 178 179 180 - beta 172 169 173 176 175 174 177 181 179 180 - overlap 0.970 0.811 1.000 0.823 0.665 0.754 0.754 0.755 0.855 0.698 + beta 169 170 173 175 174 176 178 181 180 179 + overlap 0.688 0.817 1.000 0.916 0.944 0.971 0.690 0.702 0.884 0.972 alpha 181 182 183 184 185 186 187 188 189 190 - beta 178 182 184 185 185 186 189 187 190 188 - overlap 0.709 1.000 0.773 0.752 0.658 0.716 0.655 0.655 0.769 0.755 + beta 177 182 183 184 185 186 190 188 189 187 + overlap 0.730 1.000 0.833 0.825 0.681 0.918 0.895 0.671 0.632 0.676 alpha 191 192 193 194 195 196 197 198 199 200 - beta 191 193 192 194 195 196 198 198 199 201 - overlap 1.000 0.827 0.956 0.787 1.000 0.929 0.697 0.711 1.000 0.646 + beta 191 194 192 193 195 198 196 197 199 200 + overlap 1.000 0.917 0.806 0.790 1.000 0.857 0.874 0.974 1.000 0.732 alpha 201 202 203 204 205 206 207 208 209 210 - beta 201 202 203 204 205 206 207 208 209 211 - overlap 0.755 0.784 1.000 1.000 0.809 0.636 0.778 1.000 0.824 0.828 + beta 200 201 203 204 207 205 206 208 211 209 + overlap 0.663 0.876 1.000 1.000 0.947 0.811 0.849 1.000 0.897 0.897 alpha 211 212 213 214 215 216 217 218 beta 210 212 213 214 215 216 217 218 - overlap 0.976 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7506 (Exact = 0.7500) - - Task times cpu: 18.5s wall: 18.5s - - + + Task times cpu: 55.8s wall: 56.0s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- array 0 => double precision sf 1(218,218), handle: -981 array 1 => double precision sf 1(218,218), handle: -980 + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 332 330 8280 2.90e+04 668 0 0 2543 +number of processes/call 1.10e+00 1.03e+00 1.31e+00 0.00e+00 0.00e+00 +bytes total: 8.20e+08 2.83e+08 2.54e+08 0.00e+00 0.00e+00 2.03e+04 +bytes remote: 1.61e+07 3.03e+06 1.90e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 26233248 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -5125,65 +5130,45 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 21 56 + maximum number of blocks 21 52 current total bytes 0 0 - maximum total bytes 2447384 47050200 + maximum total bytes 2447368 47050216 maximum total K-bytes 2448 47051 maximum total M-bytes 3 48 - - + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, - V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, - J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, - J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, - C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, - K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, - J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, - V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, - B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, - S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, - A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, - D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, - J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, - A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, - R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, - D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, - V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, - A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, - D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, - A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, - and R. J. Harrison - "NWChem: Past, present, and future - J. Chem. Phys. 152, 184102 (2020) - doi:10.1063/5.0004997 - + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, - N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, - J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, - A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, - S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, - V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, - J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, - A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, - D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, - A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, - M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, - J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, - J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, - M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, - J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, + V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, + M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, + R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, + R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, + J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 18.8s wall: 18.8s + Total times cpu: 55.8s wall: 56.0s diff --git a/QA/tests/dft_bsse_d3_opt/dft_bsse_d3_opt.out b/QA/tests/dft_bsse_d3_opt/dft_bsse_d3_opt.out index d32bcc7790..fe3f1d51f3 100644 --- a/QA/tests/dft_bsse_d3_opt/dft_bsse_d3_opt.out +++ b/QA/tests/dft_bsse_d3_opt/dft_bsse_d3_opt.out @@ -1,5 +1,4 @@ - argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/dft_bsse_d3_opt/dft_bsse_d3_opt.nw - NWChem w/ OpenMP: maximum threads = 1 + argument 1 = /home/edo/park/nwchem-6.8/QA/tests/dft_bsse_d3_opt/dft_bsse_d3_opt.nw @@ -74,15 +73,15 @@ task dft frequencies - Northwest Computational Chemistry Package (NWChem) 7.3.1 - -------------------------------------------------------- + Northwest Computational Chemistry Package (NWChem) 6.8 + ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2025 + Copyright (c) 1994-2017 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -107,21 +106,20 @@ task dft frequencies Job information --------------- - hostname = mica - program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem - date = Mon Jan 26 20:56:25 2026 + hostname = lagrange + program = /home/edo/park/nwchem-6.8/bin/LINUX64/nwchem + date = Wed Sep 13 11:26:26 2017 - compiled = Mon_Jan_26_20:52:02_2026 - source = /data/edo/nwchem/nwchem_libstdcpp-error - nwchem branch = 7.3.1 - nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 - ga revision = 5.9.2 - use scalapack = T - input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/dft_bsse_d3_opt/dft_bsse_d3_opt.nw + compiled = Wed_Sep_13_11:12:04_2017 + source = /home/edo/park/nwchem-6.8 + nwchem branch = 6.8 + nwchem revision = 29434 + ga revision = N/A + input = /home/edo/park/nwchem-6.8/QA/tests/dft_bsse_d3_opt/dft_bsse_d3_opt.nw prefix = dft_bsse. data base = ./dft_bsse.db status = startup - nproc = 4 + nproc = 3 time left = -1s @@ -129,10 +127,10 @@ task dft frequencies Memory information ------------------ - heap = 26214394 doubles = 200.0 Mbytes - stack = 26214399 doubles = 200.0 Mbytes - global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857593 doubles = 800.0 Mbytes + heap = 13107200 doubles = 100.0 Mbytes + stack = 13107197 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428797 doubles = 400.0 Mbytes verify = yes hardfail = no @@ -481,7 +479,7 @@ task dft frequencies Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 + Maximum number of iterations: 30 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-06 @@ -521,7 +519,7 @@ task dft frequencies Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters + dE off: 2 iters 30 iters 30 iters Screening Tolerance Information @@ -536,12 +534,15 @@ task dft frequencies --------------------- DFT-D3 Model - s6 scale factor : 1.000000000000 - s8 scale factor : 0.844325150000 - sr6 scale factor : 1.177559540000 - sr8 scale factor : 1.000000000000 - vdW contrib : -0.000001987119 + s8 scale factor : 1.000000000000 + sr6 scale factor : 0.844325150000 + sr8 scale factor : 1.177559540000 + vdW contrib : 1.000000000000 + + DFT-D3 Model + s8 scale factor : -0.000001987119 + sr6 scale factor : Superposition of Atomic Density Guess ------------------------------------- @@ -573,11 +574,10 @@ task dft frequencies Time after variat. SCF: 0.2 Time prior to 1st pass: 0.2 - Local filesystem for scratch_dir Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 590462 + Max. records in memory = 4 Max. records in file = 57352 No. of bits per label = 8 No. of bits per value = 64 @@ -586,38 +586,37 @@ task dft frequencies File balance: exchanges= 0 moved= 0 time= 0.0 - Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 3148880 + Max. records in memory = 9 Max. recs in file = 305860 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.86 25864186 - Stack Space remaining (MW): 26.21 26214036 + Heap Space remaining (MW): 12.73 12732416 + Stack Space remaining (MW): 13.11 13106836 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.3758279413 -8.60D+01 2.20D-02 4.19D-01 0.3 - d= 0,ls=0.0,diis 2 -76.3045498805 7.13D-02 1.19D-02 1.20D+00 0.3 - d= 0,ls=0.0,diis 3 -76.4181776768 -1.14D-01 1.51D-03 1.91D-02 0.3 - d= 0,ls=0.0,diis 4 -76.4199705893 -1.79D-03 1.98D-04 3.89D-04 0.3 - d= 0,ls=0.0,diis 5 -76.4200092710 -3.87D-05 1.76D-05 1.55D-06 0.3 - d= 0,ls=0.0,diis 6 -76.4200094048 -1.34D-07 4.21D-06 1.12D-07 0.4 + d= 0,ls=0.0,diis 1 -76.3758279412 -8.60D+01 2.20D-02 4.19D-01 0.3 + d= 0,ls=0.0,diis 2 -76.3045498804 7.13D-02 1.19D-02 1.20D+00 0.3 + d= 0,ls=0.0,diis 3 -76.4181776768 -1.14D-01 1.51D-03 1.91D-02 0.4 + d= 0,ls=0.0,diis 4 -76.4199705892 -1.79D-03 1.98D-04 3.89D-04 0.4 + d= 0,ls=0.0,diis 5 -76.4200092709 -3.87D-05 1.76D-05 1.55D-06 0.5 + d= 0,ls=0.0,diis 6 -76.4200094048 -1.34D-07 4.21D-06 1.12D-07 0.5 - Total DFT energy = -76.420009404841 - One electron energy = -123.650516753837 - Coulomb energy = 46.952494833585 - Exchange-Corr. energy = -9.355455855410 + Total DFT energy = -76.420009404756 + One electron energy = -123.650516753851 + Coulomb energy = 46.952494833682 + Exchange-Corr. energy = -9.355455855408 Nuclear repulsion energy = 9.633470357940 Dispersion correction = -0.000001987119 Numeric. integr. density = 9.999999167112 - Total iterative time = 0.1s + Total iterative time = 0.3s @@ -640,7 +639,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 10 1.004694 2 O s Vector 2 Occ=2.000000D+00 E=-9.721681D-01 Symmetry=a' - MO Center= 1.2D-01, -3.7D-03, -4.2D-16, r^2= 4.7D-01 + MO Center= 1.2D-01, -3.7D-03, -4.3D-17, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.440349 2 O s 12 0.303721 2 O s @@ -650,7 +649,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 36 -0.036824 3 H px 17 -0.035436 2 O px Vector 3 Occ=2.000000D+00 E=-4.849911D-01 Symmetry=a' - MO Center= 7.4D-02, 7.0D-02, -7.9D-17, r^2= 7.3D-01 + MO Center= 7.4D-02, 7.0D-02, 4.5D-31, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.497815 2 O py 33 -0.376675 3 H s @@ -660,7 +659,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.039761 2 O px 28 -0.038679 2 O d -2 Vector 4 Occ=2.000000D+00 E=-3.674998D-01 Symmetry=a' - MO Center= -2.0D-01, -5.7D-02, 3.0D-15, r^2= 7.2D-01 + MO Center= -2.0D-01, -5.7D-02, 2.3D-14, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.513951 2 O px 12 -0.377768 2 O s @@ -670,7 +669,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 0.081839 2 O py 2 0.075239 1 H s Vector 5 Occ=2.000000D+00 E=-2.719214D-01 Symmetry=a" - MO Center= -6.7D-02, -2.9D-02, -4.3D-15, r^2= 7.2D-01 + MO Center= -6.7D-02, -2.9D-02, -3.5D-14, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.631588 2 O pz 19 0.411033 2 O pz @@ -679,7 +678,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.027390 1 H pz Vector 6 Occ=0.000000D+00 E=-3.398904D-02 Symmetry=a' - MO Center= 7.4D-01, 4.0D-01, -6.3D-15, r^2= 6.6D+00 + MO Center= 7.4D-01, 4.0D-01, 3.2D-15, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.564751 1 H s 35 0.404861 3 H s @@ -689,7 +688,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.115999 2 O px 15 -0.083713 2 O py Vector 7 Occ=0.000000D+00 E= 2.242244D-02 Symmetry=a' - MO Center= 7.7D-01, -4.7D-03, 1.2D-16, r^2= 1.2D+01 + MO Center= 7.7D-01, -4.7D-03, -1.2D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -2.614901 3 H s 3 2.475667 1 H s @@ -699,7 +698,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 0.108631 2 O px 17 0.045132 2 O px Vector 8 Occ=0.000000D+00 E= 8.970562D-02 Symmetry=a' - MO Center= -4.6D-01, 1.7D-01, -1.4D-14, r^2= 9.2D+00 + MO Center= -4.6D-01, 1.7D-01, -3.0D-16, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.062843 2 O s 20 1.366701 2 O px @@ -709,7 +708,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 0.253513 2 O s 14 -0.224073 2 O px Vector 9 Occ=0.000000D+00 E= 1.060236D-01 Symmetry=a" - MO Center= -2.6D-01, -5.3D-02, 1.5D-14, r^2= 5.9D+00 + MO Center= -2.6D-01, -5.3D-02, 3.8D-15, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.270763 2 O pz 19 -0.269503 2 O pz @@ -717,7 +716,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.106916 1 H pz 31 -0.036759 2 O d 1 Vector 10 Occ=0.000000D+00 E= 1.217583D-01 Symmetry=a' - MO Center= 1.6D-01, 5.9D-01, 3.2D-15, r^2= 7.8D+00 + MO Center= 1.6D-01, 5.9D-01, -7.6D-16, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.464685 2 O s 3 -1.291567 1 H s @@ -727,7 +726,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 -0.175145 2 O s 1 0.168024 1 H s Vector 11 Occ=0.000000D+00 E= 1.470387D-01 Symmetry=a' - MO Center= 9.4D-01, -5.9D-01, -7.4D-16, r^2= 8.1D+00 + MO Center= 9.4D-01, -5.9D-01, 6.4D-16, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.967075 3 H s 3 -2.280919 1 H s @@ -737,7 +736,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -0.327305 2 O px 2 -0.313298 1 H s Vector 12 Occ=0.000000D+00 E= 1.660399D-01 Symmetry=a' - MO Center= -5.0D-01, 2.7D-02, -1.6D-15, r^2= 7.2D+00 + MO Center= -5.0D-01, 2.7D-02, -8.0D-16, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.639280 1 H s 21 -2.540860 2 O py @@ -747,7 +746,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 -0.274993 1 H py 1 0.207486 1 H s Vector 13 Occ=0.000000D+00 E= 2.260377D-01 Symmetry=a' - MO Center= 3.1D-01, 8.0D-02, 1.9D-15, r^2= 4.3D+00 + MO Center= 3.1D-01, 8.0D-02, 3.3D-15, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.844519 2 O s 34 -2.123873 3 H s @@ -757,7 +756,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -0.237080 3 H s 39 0.220232 3 H px Vector 14 Occ=0.000000D+00 E= 2.631160D-01 Symmetry=a' - MO Center= 4.3D-03, -2.7D-02, 9.7D-16, r^2= 5.4D+00 + MO Center= 4.3D-03, -2.7D-02, 3.9D-15, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.213536 2 O s 34 -2.869805 3 H s @@ -767,7 +766,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 0.427245 2 O py 3 -0.372532 1 H s Vector 15 Occ=0.000000D+00 E= 2.663399D-01 Symmetry=a" - MO Center= 4.2D-01, 4.0D-01, 4.7D-16, r^2= 3.7D+00 + MO Center= 4.2D-01, 4.0D-01, 7.3D-16, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.382553 1 H pz 41 -0.929870 3 H pz @@ -776,7 +775,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 -0.026968 2 O pz Vector 16 Occ=0.000000D+00 E= 2.950096D-01 Symmetry=a" - MO Center= 4.1D-01, -1.4D-01, 1.1D-15, r^2= 4.2D+00 + MO Center= 4.1D-01, -1.4D-01, -1.0D-15, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.427648 3 H pz 22 -1.219193 2 O pz @@ -785,7 +784,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 0.030822 3 H pz Vector 17 Occ=0.000000D+00 E= 4.384273D-01 Symmetry=a' - MO Center= 4.3D-01, 7.9D-02, 1.4D-16, r^2= 5.3D+00 + MO Center= 4.3D-01, 7.9D-02, -1.4D-16, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 2.878281 3 H py 2 -2.054365 1 H s @@ -795,7 +794,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 0.593447 3 H px 20 0.553271 2 O px Vector 18 Occ=0.000000D+00 E= 4.791263D-01 Symmetry=a' - MO Center= 4.4D-01, 9.4D-01, -6.2D-17, r^2= 4.3D+00 + MO Center= 4.4D-01, 9.4D-01, 5.0D-16, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 -4.903452 2 O s 2 4.867929 1 H s @@ -805,7 +804,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 -0.450658 2 O py 34 0.445380 3 H s Vector 19 Occ=0.000000D+00 E= 5.196739D-01 Symmetry=a' - MO Center= 5.0D-01, -4.4D-01, 6.0D-16, r^2= 5.1D+00 + MO Center= 5.0D-01, -4.4D-01, -2.5D-16, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 11.461473 3 H s 2 -8.345345 1 H s @@ -815,7 +814,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 -1.279987 1 H s 18 1.251234 2 O py Vector 20 Occ=0.000000D+00 E= 5.821479D-01 Symmetry=a' - MO Center= 1.6D-01, 4.9D-02, -7.4D-16, r^2= 3.5D+00 + MO Center= 1.6D-01, 4.9D-02, -6.1D-16, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 5.984507 1 H s 34 -3.745602 3 H s @@ -825,7 +824,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 0.585144 1 H s 1 -0.511293 1 H s Vector 21 Occ=0.000000D+00 E= 7.403815D-01 Symmetry=a' - MO Center= 1.6D-01, -1.0D-02, 1.4D-16, r^2= 2.8D+00 + MO Center= 1.6D-01, -1.0D-02, 7.1D-17, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.990890 2 O s 2 -3.670270 1 H s @@ -835,7 +834,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 0.438149 2 O py 8 0.424332 1 H py Vector 22 Occ=0.000000D+00 E= 8.703971D-01 Symmetry=a" - MO Center= -4.1D-01, -1.3D-01, 7.1D-15, r^2= 2.0D+00 + MO Center= -4.1D-01, -1.3D-01, 6.1D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.030265 2 O d 1 22 -0.811602 2 O pz @@ -845,7 +844,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.026913 3 H pz Vector 23 Occ=0.000000D+00 E= 8.893778D-01 Symmetry=a' - MO Center= -2.1D-01, -7.5D-02, -5.2D-15, r^2= 2.2D+00 + MO Center= -2.1D-01, -7.5D-02, -6.0D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.420136 2 O s 2 -1.238357 1 H s @@ -855,7 +854,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 0.455686 2 O s 20 -0.327418 2 O px Vector 24 Occ=0.000000D+00 E= 9.197492D-01 Symmetry=a" - MO Center= 5.2D-03, 7.3D-02, 5.9D-16, r^2= 2.1D+00 + MO Center= 5.2D-03, 7.3D-02, 3.3D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.167095 2 O d -1 41 0.858061 3 H pz @@ -865,7 +864,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.028614 3 H pz Vector 25 Occ=0.000000D+00 E= 1.004434D+00 Symmetry=a' - MO Center= -9.0D-03, -7.6D-02, -1.1D-16, r^2= 2.2D+00 + MO Center= -9.0D-03, -7.6D-02, 1.2D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.313582 2 O s 34 -3.140805 3 H s @@ -875,7 +874,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 -0.577489 2 O px 18 0.526667 2 O py Vector 26 Occ=0.000000D+00 E= 1.149957D+00 Symmetry=a" - MO Center= 2.4D-01, 9.6D-03, -3.2D-16, r^2= 1.6D+00 + MO Center= 2.4D-01, 9.6D-03, -4.7D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.671463 2 O pz 16 -0.941400 2 O pz @@ -884,7 +883,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.046639 3 H pz 29 0.036666 2 O d -1 Vector 27 Occ=0.000000D+00 E= 1.166154D+00 Symmetry=a' - MO Center= -3.2D-01, 1.1D-01, 4.0D-16, r^2= 2.0D+00 + MO Center= -3.2D-01, 1.1D-01, 3.9D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 5.861071 3 H s 2 -4.813373 1 H s @@ -894,7 +893,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 0.851573 2 O py 7 0.739160 1 H px Vector 28 Occ=0.000000D+00 E= 1.308942D+00 Symmetry=a' - MO Center= -6.8D-02, -2.0D-01, -1.7D-15, r^2= 1.7D+00 + MO Center= -6.8D-02, -2.0D-01, -1.3D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 2.256093 3 H s 2 -1.808359 1 H s @@ -904,7 +903,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.761911 2 O s 13 0.622224 2 O s Vector 29 Occ=0.000000D+00 E= 1.700605D+00 Symmetry=a" - MO Center= 2.3D-01, 3.1D-01, 7.6D-16, r^2= 1.3D+00 + MO Center= 2.3D-01, 3.1D-01, 3.0D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.111298 1 H pz 29 -0.807138 2 O d -1 @@ -914,7 +913,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 0.057378 2 O pz 22 0.046165 2 O pz Vector 30 Occ=0.000000D+00 E= 1.730182D+00 Symmetry=a' - MO Center= 2.3D-01, 1.6D-01, 2.0D-17, r^2= 1.8D+00 + MO Center= 2.3D-01, 1.6D-01, 1.6D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 2.040702 3 H s 2 -1.698898 1 H s @@ -924,7 +923,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 0.744639 2 O d -2 33 0.675510 3 H s Vector 31 Occ=0.000000D+00 E= 1.848160D+00 Symmetry=a" - MO Center= 4.1D-01, -6.1D-02, 3.2D-16, r^2= 1.3D+00 + MO Center= 4.1D-01, -6.1D-02, 4.0D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.262176 3 H pz 19 -0.927721 2 O pz @@ -934,7 +933,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 29 -0.030642 2 O d -1 Vector 32 Occ=0.000000D+00 E= 1.946976D+00 Symmetry=a' - MO Center= 1.6D-01, 6.5D-02, -3.0D-16, r^2= 1.6D+00 + MO Center= 1.6D-01, 6.5D-02, -2.9D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.192272 2 O s 13 1.837794 2 O s @@ -944,7 +943,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 36 0.718604 3 H px 28 -0.674110 2 O d -2 Vector 33 Occ=0.000000D+00 E= 2.139298D+00 Symmetry=a' - MO Center= 2.9D-01, 5.3D-01, -4.7D-17, r^2= 1.1D+00 + MO Center= 2.9D-01, 5.3D-01, -7.2D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.924246 1 H s 34 -1.722675 3 H s @@ -954,7 +953,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 0.528223 2 O s 12 -0.496531 2 O s Vector 34 Occ=0.000000D+00 E= 2.302576D+00 Symmetry=a' - MO Center= 2.5D-01, 6.9D-02, -5.0D-16, r^2= 1.6D+00 + MO Center= 2.5D-01, 6.9D-02, 3.7D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 6.186833 3 H s 2 -5.026113 1 H s @@ -964,7 +963,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -1.457384 3 H px 17 -1.190040 2 O px Vector 35 Occ=0.000000D+00 E= 2.408349D+00 Symmetry=a' - MO Center= 4.6D-01, -2.8D-01, -1.4D-16, r^2= 1.1D+00 + MO Center= 4.6D-01, -2.8D-01, -1.5D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -1.871742 2 O s 2 1.817084 1 H s @@ -974,7 +973,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 -0.753299 2 O d -2 10 0.700381 2 O s Vector 36 Occ=0.000000D+00 E= 2.634080D+00 Symmetry=a' - MO Center= 1.2D-01, 3.0D-02, 1.7D-16, r^2= 1.6D+00 + MO Center= 1.2D-01, 3.0D-02, 2.0D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 5.528734 2 O s 13 4.327556 2 O s @@ -1004,7 +1003,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 37 -0.288140 3 H py 18 0.248320 2 O py Vector 39 Occ=0.000000D+00 E= 3.214839D+00 Symmetry=a" - MO Center= -7.3D-02, -4.5D-02, 1.2D-15, r^2= 7.7D-01 + MO Center= -7.3D-02, -4.5D-02, 9.4D-16, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.954725 2 O d -1 26 0.746668 2 O d 1 @@ -1014,7 +1013,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.067100 1 H pz 19 0.043912 2 O pz Vector 40 Occ=0.000000D+00 E= 3.516143D+00 Symmetry=a' - MO Center= -3.3D-02, 2.5D-02, 1.3D-16, r^2= 9.3D-01 + MO Center= -3.3D-02, 2.5D-02, 1.2D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.166786 2 O s 13 2.060064 2 O s @@ -1024,7 +1023,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.975025 1 H py 18 0.810384 2 O py Vector 41 Occ=0.000000D+00 E= 3.895885D+00 Symmetry=a' - MO Center= -2.8D-02, -4.8D-02, -7.9D-17, r^2= 8.7D-01 + MO Center= -2.8D-02, -4.8D-02, -7.8D-17, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 3.659247 3 H s 2 -2.426188 1 H s @@ -1059,14 +1058,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 1 1 0 -0.180779 -0.051490 -0.051490 -0.077800 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -3.754369 -3.547680 -3.547680 3.340991 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -5.754214 -2.877107 -2.877107 0.000000 - Parallel integral file used 8 records with 0 large values + Parallel integral file used 6 records with 0 large values - Task times cpu: 0.2s wall: 0.2s + Task times cpu: 0.3s wall: 0.4s NWChem Input Module @@ -1092,7 +1091,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 5.0D-06 - maximum number of steps (nptopt) = 40 + maximum number of steps (nptopt) = 20 initial hessian option (inhess) = 0 line search option (linopt) = 1 hessian update option (modupd) = 1 @@ -1188,7 +1187,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 The DFT is already converged - Total DFT energy = -76.420009404841 + Total DFT energy = -76.420009404756 General Information @@ -1202,7 +1201,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 + Maximum number of iterations: 30 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-06 @@ -1242,7 +1241,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters + dE off: 2 iters 30 iters 30 iters Screening Tolerance Information @@ -1280,15 +1279,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.05 | + | CPU | 0.00 | 0.11 | ---------------------------------------- - | WALL | 0.00 | 0.05 | + | WALL | 0.00 | 0.11 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -76.42000940 0.0D+00 0.13613 0.07932 0.00000 0.00000 0.5 +@ 0 -76.42000940 0.0D+00 0.13613 0.07932 0.00000 0.00000 0.7 @@ -1304,8 +1303,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 Stretch r3 3 2 0.87280 -0.13613 3 Bend a3 3 2 1 95.07000 -0.01697 - Restricting large step in mode 1 eval= 5.0D-02 step= 3.4D-01 new= 3.0D-01 - Restricting large step in mode 3 eval= 4.3D-01 step= 3.2D-01 new= 3.0D-01 + Restricting large step in mode 2 eval= 4.3D-01 step= 3.2D-01 new= 3.0D-01 + Restricting large step in mode 3 eval= 5.0D-02 step= 3.4D-01 new= 3.0D-01 Restricting overall step due to large component. alpha= 1.00 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -1349,7 +1348,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 + Maximum number of iterations: 30 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-06 @@ -1371,7 +1370,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - H 0.35 45 12.0 434 + H 0.35 45 11.0 434 O 0.60 49 9.0 434 Grid pruning is: on Number of quadrature shells: 139 @@ -1389,7 +1388,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters + dE off: 2 iters 30 iters 30 iters Screening Tolerance Information @@ -1404,13 +1403,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------- DFT-D3 Model - s6 scale factor : 1.000000000000 - s8 scale factor : 0.844325150000 - sr6 scale factor : 1.177559540000 - sr8 scale factor : 1.000000000000 - vdW contrib : -0.000006332622 + s8 scale factor : 1.000000000000 + sr6 scale factor : 0.844325150000 + sr8 scale factor : 1.177559540000 + vdW contrib : 1.000000000000 + DFT-D3 Model + s8 scale factor : -0.000006332622 + sr6 scale factor : + Loading old vectors from job with title : H2O @@ -1429,13 +1431,12 @@ H2O 6 a' 7 a' 8 a' 9 a" 10 a' 11 a' 12 a' 13 a' 14 a' 15 a" - Time after variat. SCF: 0.5 - Time prior to 1st pass: 0.5 - Local filesystem for scratch_dir + Time after variat. SCF: 0.7 + Time prior to 1st pass: 0.7 Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 590462 + Max. records in memory = 4 Max. records in file = 57352 No. of bits per label = 8 No. of bits per value = 64 @@ -1444,39 +1445,38 @@ H2O File balance: exchanges= 0 moved= 0 time= 0.0 - Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 3148880 + Max. records in memory = 9 Max. recs in file = 305860 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.86 25863986 - Stack Space remaining (MW): 26.21 26214036 + Heap Space remaining (MW): 12.73 12732400 + Stack Space remaining (MW): 13.11 13106836 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4177717477 -8.52D+01 9.08D-03 9.82D-02 0.5 - d= 0,ls=0.0,diis 2 -76.4291669547 -1.14D-02 1.44D-03 3.15D-03 0.5 - d= 0,ls=0.0,diis 3 -76.4294626704 -2.96D-04 5.18D-04 9.60D-04 0.6 - d= 0,ls=0.0,diis 4 -76.4295884902 -1.26D-04 7.70D-05 1.67D-05 0.6 - d= 0,ls=0.0,diis 5 -76.4295883973 9.29D-08 4.10D-05 1.76D-05 0.6 - d= 0,ls=0.0,diis 6 -76.4295900962 -1.70D-06 2.61D-06 2.12D-08 0.6 - d= 0,ls=0.0,diis 7 -76.4295900992 -2.98D-09 2.62D-07 6.43D-10 0.6 + d= 0,ls=0.0,diis 1 -76.4177728910 -8.52D+01 9.08D-03 9.82D-02 0.8 + d= 0,ls=0.0,diis 2 -76.4291679779 -1.14D-02 1.44D-03 3.15D-03 0.9 + d= 0,ls=0.0,diis 3 -76.4294637085 -2.96D-04 5.18D-04 9.60D-04 0.9 + d= 0,ls=0.0,diis 4 -76.4295895306 -1.26D-04 7.69D-05 1.66D-05 0.9 + d= 0,ls=0.0,diis 5 -76.4295894364 9.42D-08 4.10D-05 1.75D-05 1.0 + d= 0,ls=0.0,diis 6 -76.4295911322 -1.70D-06 2.61D-06 2.12D-08 1.0 + d= 0,ls=0.0,diis 7 -76.4295911352 -2.98D-09 2.62D-07 6.43D-10 1.0 - Total DFT energy = -76.429590099196 - One electron energy = -122.175969937399 - Coulomb energy = 46.234181671709 - Exchange-Corr. energy = -9.268915440601 - Nuclear repulsion energy = 8.781119939716 + Total DFT energy = -76.429591135202 + One electron energy = -122.175973550160 + Coulomb energy = 46.234185701971 + Exchange-Corr. energy = -9.268916894181 + Nuclear repulsion energy = 8.781119939790 Dispersion correction = -0.000006332622 - Numeric. integr. density = 9.999998851583 + Numeric. integr. density = 9.999999820984 - Total iterative time = 0.2s + Total iterative time = 0.3s @@ -1498,395 +1498,395 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----- ------------ --------------- ----- ------------ --------------- 10 1.004521 2 O s - Vector 2 Occ=2.000000D+00 E=-9.276964D-01 Symmetry=a' - MO Center= 5.5D-02, 7.7D-02, 1.9D-16, r^2= 5.0D-01 + Vector 2 Occ=2.000000D+00 E=-9.276963D-01 Symmetry=a' + MO Center= 5.5D-02, 7.7D-02, 5.5D-17, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.452994 2 O s 12 0.387553 2 O s - 1 0.219319 1 H s 33 0.180478 3 H s - 14 0.103568 2 O px 13 0.084463 2 O s - 34 -0.045245 3 H s 5 -0.041842 1 H py - 15 0.038858 2 O py 2 -0.034626 1 H s + 1 0.219318 1 H s 33 0.180478 3 H s + 14 0.103569 2 O px 13 0.084463 2 O s + 34 -0.045244 3 H s 5 -0.041843 1 H py + 15 0.038857 2 O py 2 -0.034626 1 H s - Vector 3 Occ=2.000000D+00 E=-4.745306D-01 Symmetry=a' - MO Center= 9.6D-02, 3.6D-02, -1.3D-16, r^2= 8.1D-01 + Vector 3 Occ=2.000000D+00 E=-4.745308D-01 Symmetry=a' + MO Center= 9.6D-02, 3.6D-02, -1.2D-16, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.496215 2 O py 1 0.363515 1 H s + 15 0.496215 2 O py 1 0.363514 1 H s 33 -0.352030 3 H s 18 0.153136 2 O py - 14 -0.121112 2 O px 2 0.117749 1 H s - 34 -0.112153 3 H s 17 -0.042886 2 O px - 36 0.038498 3 H px 28 -0.035411 2 O d -2 + 14 -0.121115 2 O px 2 0.117749 1 H s + 34 -0.112154 3 H s 17 -0.042886 2 O px + 36 0.038497 3 H px 28 -0.035411 2 O d -2 - Vector 4 Occ=2.000000D+00 E=-3.452474D-01 Symmetry=a' - MO Center= -1.6D-01, -9.0D-03, -2.7D-17, r^2= 7.9D-01 + Vector 4 Occ=2.000000D+00 E=-3.452472D-01 Symmetry=a' + MO Center= -1.6D-01, -9.0D-03, -1.9D-16, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.528941 2 O px 12 -0.325034 2 O s - 17 0.281306 2 O px 33 0.220064 3 H s - 1 0.213068 1 H s 11 -0.171428 2 O s - 15 0.133860 2 O py 13 -0.102432 2 O s - 34 0.081165 3 H s 2 0.075968 1 H s + 14 0.528940 2 O px 12 -0.325034 2 O s + 17 0.281305 2 O px 33 0.220062 3 H s + 1 0.213070 1 H s 11 -0.171428 2 O s + 15 0.133861 2 O py 13 -0.102432 2 O s + 34 0.081164 3 H s 2 0.075969 1 H s - Vector 5 Occ=2.000000D+00 E=-2.633723D-01 Symmetry=a" - MO Center= -8.5D-02, 2.1D-02, 1.8D-15, r^2= 7.4D-01 + Vector 5 Occ=2.000000D+00 E=-2.633722D-01 Symmetry=a" + MO Center= -8.5D-02, 2.1D-02, 1.6D-14, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.632205 2 O pz 19 0.416774 2 O pz + 16 0.632205 2 O pz 19 0.416773 2 O pz 22 0.101150 2 O pz 6 0.028097 1 H pz - 9 0.028003 1 H pz 41 0.027159 3 H pz + 9 0.028003 1 H pz 41 0.027160 3 H pz 38 0.025779 3 H pz Vector 6 Occ=0.000000D+00 E=-4.169804D-02 Symmetry=a' - MO Center= 7.3D-01, 7.1D-02, -1.6D-15, r^2= 6.2D+00 + MO Center= 7.3D-01, 7.1D-02, -1.5D-14, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.505144 3 H s 3 0.390276 1 H s - 12 -0.279488 2 O s 34 0.278678 3 H s - 13 -0.246006 2 O s 2 0.210698 1 H s - 14 -0.193890 2 O px 17 -0.164741 2 O px - 11 -0.144836 2 O s 33 0.110131 3 H s + 35 0.505146 3 H s 3 0.390270 1 H s + 12 -0.279487 2 O s 34 0.278677 3 H s + 13 -0.245997 2 O s 2 0.210693 1 H s + 14 -0.193891 2 O px 17 -0.164741 2 O px + 11 -0.144836 2 O s 33 0.110132 3 H s - Vector 7 Occ=0.000000D+00 E= 1.475867D-02 Symmetry=a' - MO Center= 6.4D-01, 4.4D-01, 1.3D-16, r^2= 1.1D+01 + Vector 7 Occ=0.000000D+00 E= 1.475908D-02 Symmetry=a' + MO Center= 6.4D-01, 4.4D-01, 1.5D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.098134 1 H s 35 -1.976976 3 H s - 2 0.394313 1 H s 34 -0.373872 3 H s - 21 -0.367103 2 O py 15 -0.211859 2 O py - 18 -0.191413 2 O py 20 0.100434 2 O px - 13 -0.077565 2 O s 14 0.061699 2 O px + 3 2.098117 1 H s 35 -1.976952 3 H s + 2 0.394300 1 H s 34 -0.373860 3 H s + 21 -0.367088 2 O py 15 -0.211861 2 O py + 18 -0.191412 2 O py 20 0.100429 2 O px + 13 -0.077567 2 O s 14 0.061699 2 O px - Vector 8 Occ=0.000000D+00 E= 8.666271D-02 Symmetry=a' - MO Center= -3.4D-02, -4.6D-01, 4.1D-15, r^2= 1.0D+01 + Vector 8 Occ=0.000000D+00 E= 8.666290D-02 Symmetry=a' + MO Center= -3.4D-02, -4.6D-01, -3.3D-16, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 2.855434 2 O s 35 -1.153269 3 H s - 20 1.110414 2 O px 2 -0.915608 1 H s - 34 -0.687761 3 H s 3 -0.558389 1 H s - 39 0.345587 3 H px 8 0.305260 1 H py - 21 0.280936 2 O py 14 -0.272218 2 O px + 13 2.855412 2 O s 35 -1.153287 3 H s + 20 1.110413 2 O px 2 -0.915603 1 H s + 34 -0.687752 3 H s 3 -0.558364 1 H s + 39 0.345587 3 H px 8 0.305255 1 H py + 21 0.280932 2 O py 14 -0.272219 2 O px Vector 9 Occ=0.000000D+00 E= 1.064163D-01 Symmetry=a" - MO Center= -2.4D-01, -4.2D-02, -9.8D-15, r^2= 5.9D+00 + MO Center= -2.4D-01, -4.2D-02, 1.6D-14, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.251337 2 O pz 19 -0.293682 2 O pz 16 -0.255073 2 O pz 9 -0.142462 1 H pz - 41 -0.105027 3 H pz 31 -0.028341 2 O d 1 + 41 -0.105026 3 H pz 31 -0.028341 2 O d 1 - Vector 10 Occ=0.000000D+00 E= 1.102866D-01 Symmetry=a' - MO Center= 3.2D-01, -3.1D-01, 3.2D-15, r^2= 7.0D+00 + Vector 10 Occ=0.000000D+00 E= 1.102867D-01 Symmetry=a' + MO Center= 3.2D-01, -3.1D-01, -4.5D-15, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.188248 3 H s 20 1.042706 2 O px - 34 -0.764127 3 H s 2 -0.614730 1 H s - 3 -0.517953 1 H s 21 0.493987 2 O py - 39 -0.333279 3 H px 12 0.321726 2 O s - 33 -0.215400 3 H s 40 0.212831 3 H py + 35 1.188239 3 H s 20 1.042713 2 O px + 34 -0.764140 3 H s 2 -0.614728 1 H s + 3 -0.517945 1 H s 21 0.493978 2 O py + 39 -0.333274 3 H px 12 0.321727 2 O s + 33 -0.215400 3 H s 40 0.212829 3 H py - Vector 11 Occ=0.000000D+00 E= 1.237029D-01 Symmetry=a' - MO Center= 3.9D-01, 1.0D+00, -1.0D-15, r^2= 7.4D+00 + Vector 11 Occ=0.000000D+00 E= 1.237034D-01 Symmetry=a' + MO Center= 3.9D-01, 1.0D+00, -3.1D-16, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.206071 1 H s 35 -1.530276 3 H s - 13 -0.941538 2 O s 8 -0.630258 1 H py - 21 -0.474025 2 O py 20 0.401791 2 O px - 7 -0.387296 1 H px 39 0.320469 3 H px - 15 0.307516 2 O py 1 -0.217075 1 H s + 3 2.206059 1 H s 35 -1.530249 3 H s + 13 -0.941567 2 O s 8 -0.630256 1 H py + 21 -0.473996 2 O py 20 0.401767 2 O px + 7 -0.387294 1 H px 39 0.320462 3 H px + 15 0.307516 2 O py 1 -0.217076 1 H s - Vector 12 Occ=0.000000D+00 E= 1.635364D-01 Symmetry=a' - MO Center= -4.3D-01, -1.4D-01, -1.6D-15, r^2= 8.7D+00 + Vector 12 Occ=0.000000D+00 E= 1.635369D-01 Symmetry=a' + MO Center= -4.3D-01, -1.4D-01, 6.8D-16, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.685883 2 O py 35 2.266944 3 H s - 3 -2.204561 1 H s 34 2.150745 3 H s - 2 -2.006503 1 H s 20 -0.805044 2 O px - 8 0.236326 1 H py 40 0.235308 3 H py - 18 0.216331 2 O py 39 -0.216865 3 H px + 21 2.685885 2 O py 35 2.266970 3 H s + 3 -2.204592 1 H s 34 2.150736 3 H s + 2 -2.006496 1 H s 20 -0.805046 2 O px + 8 0.236331 1 H py 40 0.235308 3 H py + 18 0.216327 2 O py 39 -0.216866 3 H px - Vector 13 Occ=0.000000D+00 E= 2.015197D-01 Symmetry=a' - MO Center= 1.3D-01, 6.5D-02, 1.5D-15, r^2= 5.1D+00 + Vector 13 Occ=0.000000D+00 E= 2.015198D-01 Symmetry=a' + MO Center= 1.3D-01, 6.5D-02, -6.1D-15, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.718147 2 O s 2 -2.302644 1 H s - 34 -2.062713 3 H s 20 0.567540 2 O px - 7 0.524106 1 H px 39 0.494496 3 H px - 35 -0.459878 3 H s 3 -0.452637 1 H s - 40 0.334907 3 H py 17 0.222897 2 O px + 13 4.718142 2 O s 2 -2.302641 1 H s + 34 -2.062708 3 H s 20 0.567537 2 O px + 7 0.524106 1 H px 39 0.494497 3 H px + 35 -0.459880 3 H s 3 -0.452636 1 H s + 40 0.334909 3 H py 17 0.222895 2 O px Vector 14 Occ=0.000000D+00 E= 2.540921D-01 Symmetry=a" - MO Center= 5.3D-01, 4.8D-02, 2.5D-15, r^2= 3.9D+00 + MO Center= 5.3D-01, 4.8D-02, -6.5D-16, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.141053 3 H pz 9 -0.961327 1 H pz - 22 -0.112563 2 O pz 29 0.063132 2 O d -1 + 41 1.141056 3 H pz 9 -0.961324 1 H pz + 22 -0.112566 2 O pz 29 0.063132 2 O d -1 24 -0.032852 2 O d -1 - Vector 15 Occ=0.000000D+00 E= 2.652161D-01 Symmetry=a' - MO Center= -2.1D-02, 3.0D-02, 1.2D-15, r^2= 5.3D+00 + Vector 15 Occ=0.000000D+00 E= 2.652162D-01 Symmetry=a' + MO Center= -2.1D-02, 3.0D-02, -7.0D-15, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.593536 2 O s 2 -2.432088 1 H s - 34 -2.144644 3 H s 20 1.895402 2 O px + 13 4.593542 2 O s 2 -2.432090 1 H s + 34 -2.144645 3 H s 20 1.895402 2 O px 7 -0.683803 1 H px 17 0.607963 2 O px - 21 0.605174 2 O py 40 -0.596221 3 H py - 39 -0.439716 3 H px 3 -0.428554 1 H s + 21 0.605175 2 O py 40 -0.596221 3 H py + 39 -0.439715 3 H px 3 -0.428554 1 H s - Vector 16 Occ=0.000000D+00 E= 2.945606D-01 Symmetry=a" - MO Center= 2.5D-01, 2.2D-01, -8.1D-16, r^2= 4.4D+00 + Vector 16 Occ=0.000000D+00 E= 2.945607D-01 Symmetry=a" + MO Center= 2.5D-01, 2.2D-01, -3.7D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.265075 1 H pz 22 -1.268799 2 O pz - 41 1.024402 3 H pz 19 -0.519379 2 O pz + 9 1.265078 1 H pz 22 -1.268799 2 O pz + 41 1.024399 3 H pz 19 -0.519379 2 O pz 16 -0.158723 2 O pz - Vector 17 Occ=0.000000D+00 E= 4.144404D-01 Symmetry=a' - MO Center= 3.9D-01, 1.8D-01, -3.7D-16, r^2= 5.4D+00 + Vector 17 Occ=0.000000D+00 E= 4.144405D-01 Symmetry=a' + MO Center= 3.9D-01, 1.8D-01, 3.5D-17, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.206598 2 O py 40 -1.900065 3 H py - 7 1.666330 1 H px 8 -1.358361 1 H py - 3 -1.012711 1 H s 35 1.007630 3 H s - 39 -0.726489 3 H px 20 -0.618484 2 O px - 18 0.245791 2 O py 34 -0.209030 3 H s + 21 2.206599 2 O py 40 -1.900066 3 H py + 7 1.666328 1 H px 8 -1.358368 1 H py + 3 -1.012713 1 H s 35 1.007635 3 H s + 39 -0.726490 3 H px 20 -0.618485 2 O px + 18 0.245789 2 O py 34 -0.209033 3 H s - Vector 18 Occ=0.000000D+00 E= 4.567818D-01 Symmetry=a' - MO Center= 9.4D-01, -7.7D-01, -2.3D-16, r^2= 3.9D+00 + Vector 18 Occ=0.000000D+00 E= 4.567816D-01 Symmetry=a' + MO Center= 9.4D-01, -7.7D-01, -5.4D-16, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.893794 2 O s 34 -3.710173 3 H s - 39 1.987747 3 H px 12 1.869506 2 O s - 40 -1.717063 3 H py 35 -1.021718 3 H s - 17 0.501011 2 O px 7 0.442730 1 H px - 33 -0.435076 3 H s 20 0.405660 2 O px + 13 3.893772 2 O s 34 -3.710197 3 H s + 39 1.987754 3 H px 12 1.869494 2 O s + 40 -1.717079 3 H py 35 -1.021727 3 H s + 17 0.501009 2 O px 7 0.442726 1 H px + 33 -0.435078 3 H s 20 0.405660 2 O px - Vector 19 Occ=0.000000D+00 E= 4.860596D-01 Symmetry=a' - MO Center= 3.2D-01, 1.1D+00, -3.6D-16, r^2= 4.0D+00 + Vector 19 Occ=0.000000D+00 E= 4.860600D-01 Symmetry=a' + MO Center= 3.2D-01, 1.1D+00, -6.1D-16, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 5.997987 1 H s 8 -3.302659 1 H py - 34 -3.230791 3 H s 13 -2.528756 2 O s - 40 -1.554077 3 H py 3 1.400213 1 H s - 21 -1.196277 2 O py 12 -1.187144 2 O s - 39 1.076950 3 H px 18 -1.041407 2 O py + 2 5.997989 1 H s 8 -3.302657 1 H py + 34 -3.230751 3 H s 13 -2.528797 2 O s + 40 -1.554056 3 H py 3 1.400220 1 H s + 21 -1.196280 2 O py 12 -1.187161 2 O s + 39 1.076933 3 H px 18 -1.041404 2 O py - Vector 20 Occ=0.000000D+00 E= 5.889881D-01 Symmetry=a' - MO Center= 8.6D-03, 4.5D-03, 3.3D-16, r^2= 4.2D+00 + Vector 20 Occ=0.000000D+00 E= 5.889883D-01 Symmetry=a' + MO Center= 8.6D-03, 4.5D-03, -9.1D-18, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -6.476804 3 H s 2 6.070761 1 H s - 21 -2.291017 2 O py 8 -1.873131 1 H py - 40 -1.705572 3 H py 39 1.323113 3 H px - 18 -1.060812 2 O py 35 -0.884652 3 H s - 3 0.837765 1 H s 20 0.696603 2 O px + 34 -6.476813 3 H s 2 6.070763 1 H s + 21 -2.291020 2 O py 8 -1.873133 1 H py + 40 -1.705573 3 H py 39 1.323115 3 H px + 18 -1.060813 2 O py 35 -0.884656 3 H s + 3 0.837768 1 H s 20 0.696605 2 O px - Vector 21 Occ=0.000000D+00 E= 6.959532D-01 Symmetry=a' - MO Center= 2.7D-01, 1.3D-01, -1.3D-16, r^2= 3.3D+00 + Vector 21 Occ=0.000000D+00 E= 6.959533D-01 Symmetry=a' + MO Center= 2.7D-01, 1.3D-01, 2.9D-16, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 6.185592 2 O s 34 -4.191754 3 H s - 2 -4.090727 1 H s 20 1.478048 2 O px - 12 1.416315 2 O s 39 0.714282 3 H px + 13 6.185593 2 O s 34 -4.191752 3 H s + 2 -4.090730 1 H s 20 1.478048 2 O px + 12 1.416316 2 O s 39 0.714282 3 H px 1 0.596638 1 H s 33 0.582057 3 H s - 30 -0.571915 2 O d 0 8 0.452757 1 H py + 30 -0.571914 2 O d 0 8 0.452758 1 H py - Vector 22 Occ=0.000000D+00 E= 8.718325D-01 Symmetry=a" - MO Center= -4.0D-01, -6.0D-02, 8.3D-17, r^2= 2.0D+00 + Vector 22 Occ=0.000000D+00 E= 8.718327D-01 Symmetry=a" + MO Center= -4.0D-01, -6.0D-02, 5.4D-18, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.054179 2 O d 1 22 -0.787425 2 O pz - 41 0.591809 3 H pz 9 0.578534 1 H pz - 29 -0.249197 2 O d -1 16 -0.243442 2 O pz - 19 0.077512 2 O pz 38 -0.025761 3 H pz + 41 0.591808 3 H pz 9 0.578534 1 H pz + 29 -0.249198 2 O d -1 16 -0.243441 2 O pz + 19 0.077511 2 O pz 38 -0.025761 3 H pz - Vector 23 Occ=0.000000D+00 E= 8.811061D-01 Symmetry=a' - MO Center= -3.9D-01, -6.5D-02, -3.9D-16, r^2= 2.1D+00 + Vector 23 Occ=0.000000D+00 E= 8.811064D-01 Symmetry=a' + MO Center= -3.9D-01, -6.5D-02, 1.5D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.871873 2 O s 32 -0.808749 2 O d 2 - 7 0.697428 1 H px 39 0.664748 3 H px - 34 -0.647807 3 H s 2 -0.597332 1 H s - 30 0.573615 2 O d 0 12 0.567068 2 O s - 20 -0.544983 2 O px 28 -0.451266 2 O d -2 + 13 0.871866 2 O s 32 -0.808750 2 O d 2 + 7 0.697428 1 H px 39 0.664749 3 H px + 34 -0.647806 3 H s 2 -0.597325 1 H s + 30 0.573615 2 O d 0 12 0.567067 2 O s + 20 -0.544984 2 O px 28 -0.451266 2 O d -2 - Vector 24 Occ=0.000000D+00 E= 9.101686D-01 Symmetry=a" - MO Center= 3.7D-02, 1.3D-03, -9.9D-16, r^2= 2.1D+00 + Vector 24 Occ=0.000000D+00 E= 9.101687D-01 Symmetry=a" + MO Center= 3.7D-02, 1.3D-03, -1.3D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.154349 2 O d -1 9 -0.765343 1 H pz - 41 0.734915 3 H pz 31 0.282595 2 O d 1 + 29 1.154349 2 O d -1 9 -0.765342 1 H pz + 41 0.734916 3 H pz 31 0.282596 2 O d 1 38 -0.066687 3 H pz 6 0.054885 1 H pz 22 0.037738 2 O pz 16 0.033315 2 O pz Vector 25 Occ=0.000000D+00 E= 1.006130D+00 Symmetry=a' - MO Center= 1.2D-01, 1.0D-01, 3.0D-16, r^2= 2.0D+00 + MO Center= 1.2D-01, 1.0D-01, 2.9D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.239907 2 O s 2 -2.469968 1 H s - 34 -2.264473 3 H s 12 1.353746 2 O s - 17 1.090694 2 O px 8 0.764859 1 H py - 20 0.725124 2 O px 40 -0.627650 3 H py - 32 0.581376 2 O d 2 33 0.547331 3 H s + 13 3.239907 2 O s 2 -2.469958 1 H s + 34 -2.264484 3 H s 12 1.353747 2 O s + 17 1.090694 2 O px 8 0.764855 1 H py + 20 0.725124 2 O px 40 -0.627652 3 H py + 32 0.581375 2 O d 2 33 0.547331 3 H s Vector 26 Occ=0.000000D+00 E= 1.134018D+00 Symmetry=a" - MO Center= 1.8D-01, 1.3D-01, 4.0D-16, r^2= 1.6D+00 + MO Center= 1.8D-01, 1.3D-01, 2.0D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.569733 2 O pz 16 -0.944187 2 O pz - 9 -0.649357 1 H pz 41 -0.551996 3 H pz - 31 -0.383804 2 O d 1 29 0.164269 2 O d -1 + 9 -0.649357 1 H pz 41 -0.551995 3 H pz + 31 -0.383803 2 O d 1 29 0.164270 2 O d -1 22 0.132838 2 O pz 38 0.050821 3 H pz Vector 27 Occ=0.000000D+00 E= 1.160600D+00 Symmetry=a' - MO Center= -2.3D-01, -1.8D-01, -1.8D-16, r^2= 2.0D+00 + MO Center= -2.3D-01, -1.8D-01, 1.4D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.583252 1 H s 34 -3.729734 3 H s - 18 -1.919351 2 O py 8 -1.512970 1 H py - 39 1.340734 3 H px 21 -0.986251 2 O py - 40 -0.848666 3 H py 13 -0.827097 2 O s - 7 -0.707488 1 H px 28 0.682481 2 O d -2 + 2 4.583258 1 H s 34 -3.729735 3 H s + 18 -1.919353 2 O py 8 -1.512972 1 H py + 39 1.340736 3 H px 21 -0.986253 2 O py + 40 -0.848666 3 H py 13 -0.827098 2 O s + 7 -0.707489 1 H px 28 0.682480 2 O d -2 Vector 28 Occ=0.000000D+00 E= 1.253808D+00 Symmetry=a' - MO Center= -3.1D-01, 1.0D-01, 6.7D-16, r^2= 1.8D+00 + MO Center= -3.1D-01, 1.0D-01, 8.7D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.782935 2 O s 17 1.623954 2 O px - 34 -1.511306 3 H s 1 -0.905117 1 H s - 30 -0.729293 2 O d 0 33 -0.686700 3 H s + 13 1.782940 2 O s 17 1.623955 2 O px + 34 -1.511304 3 H s 1 -0.905116 1 H s + 30 -0.729293 2 O d 0 33 -0.686701 3 H s 14 -0.677060 2 O px 11 0.507140 2 O s - 2 0.489148 1 H s 8 -0.400570 1 H py + 2 0.489139 1 H s 8 -0.400568 1 H py Vector 29 Occ=0.000000D+00 E= 1.653288D+00 Symmetry=a' - MO Center= 3.3D-01, 6.9D-02, 3.7D-16, r^2= 1.8D+00 + MO Center= 3.3D-01, 6.9D-02, -3.7D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.019511 2 O py 2 -0.808584 1 H s - 34 0.778438 3 H s 7 0.757216 1 H px - 4 -0.732763 1 H px 18 0.690692 2 O py + 21 1.019511 2 O py 2 -0.808583 1 H s + 34 0.778438 3 H s 7 0.757215 1 H px + 4 -0.732761 1 H px 18 0.690691 2 O py 37 0.669685 3 H py 39 -0.574109 3 H px 28 0.523978 2 O d -2 40 -0.515987 3 H py Vector 30 Occ=0.000000D+00 E= 1.674157D+00 Symmetry=a" - MO Center= 3.3D-01, -9.7D-02, 3.5D-16, r^2= 1.5D+00 + MO Center= 3.3D-01, -9.7D-02, 6.9D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.049614 3 H pz 6 -0.771528 1 H pz - 29 0.768705 2 O d -1 31 0.284020 2 O d 1 - 41 -0.165738 3 H pz 19 -0.088777 2 O pz + 38 1.049615 3 H pz 6 -0.771527 1 H pz + 29 0.768704 2 O d -1 31 0.284021 2 O d 1 + 41 -0.165738 3 H pz 19 -0.088779 2 O pz 9 0.086019 1 H pz 24 -0.068013 2 O d -1 - 22 0.048722 2 O pz 16 0.037620 2 O pz + 22 0.048722 2 O pz 16 0.037621 2 O pz Vector 31 Occ=0.000000D+00 E= 1.771473D+00 Symmetry=a" - MO Center= 3.5D-01, 3.1D-01, 1.6D-15, r^2= 1.4D+00 + MO Center= 3.5D-01, 3.1D-01, 1.0D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.117193 1 H pz 38 0.792565 3 H pz - 19 -0.732216 2 O pz 31 0.593885 2 O d 1 - 29 -0.333704 2 O d -1 22 0.200219 2 O pz - 41 -0.122270 3 H pz 9 -0.113328 1 H pz + 6 1.117194 1 H pz 38 0.792563 3 H pz + 19 -0.732216 2 O pz 31 0.593884 2 O d 1 + 29 -0.333706 2 O d -1 22 0.200219 2 O pz + 41 -0.122269 3 H pz 9 -0.113328 1 H pz 26 -0.057162 2 O d 1 16 0.041574 2 O pz - Vector 32 Occ=0.000000D+00 E= 1.970553D+00 Symmetry=a' - MO Center= 5.0D-01, -3.2D-01, 1.0D-15, r^2= 1.2D+00 + Vector 32 Occ=0.000000D+00 E= 1.970552D+00 Symmetry=a' + MO Center= 5.0D-01, -3.2D-01, 5.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.920177 3 H s 2 -1.427636 1 H s - 18 1.300531 2 O py 40 0.946693 3 H py - 39 -0.915412 3 H px 8 0.785443 1 H py - 15 -0.741530 2 O py 37 -0.724897 3 H py - 12 -0.561417 2 O s 36 0.558246 3 H px + 34 1.920182 3 H s 2 -1.427631 1 H s + 18 1.300531 2 O py 40 0.946694 3 H py + 39 -0.915413 3 H px 8 0.785442 1 H py + 15 -0.741529 2 O py 37 -0.724900 3 H py + 12 -0.561425 2 O s 36 0.558244 3 H px Vector 33 Occ=0.000000D+00 E= 2.034898D+00 Symmetry=a' - MO Center= 2.2D-01, 1.4D-01, -4.2D-16, r^2= 1.7D+00 + MO Center= 2.2D-01, 1.4D-01, 5.0D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.509757 2 O s 32 -1.165319 2 O d 2 - 13 1.138914 2 O s 4 1.064666 1 H px - 2 -1.010359 1 H s 34 -0.847295 3 H s - 36 0.755496 3 H px 37 0.748669 3 H py - 28 -0.743703 2 O d -2 11 -0.597857 2 O s + 12 1.509756 2 O s 32 -1.165318 2 O d 2 + 13 1.138914 2 O s 4 1.064667 1 H px + 2 -1.010360 1 H s 34 -0.847294 3 H s + 36 0.755497 3 H px 37 0.748666 3 H py + 28 -0.743704 2 O d -2 11 -0.597856 2 O s Vector 34 Occ=0.000000D+00 E= 2.144729D+00 Symmetry=a' - MO Center= 2.9D-01, 5.2D-01, 4.9D-17, r^2= 1.3D+00 + MO Center= 2.9D-01, 5.2D-01, 6.0D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.819811 1 H s 12 -1.491428 2 O s - 11 1.317307 2 O s 8 -1.145056 1 H py - 13 -0.966967 2 O s 18 -0.904655 2 O py - 5 0.826383 1 H py 36 0.572802 3 H px - 10 0.569032 2 O s 33 -0.509420 3 H s + 2 1.819805 1 H s 12 -1.491428 2 O s + 11 1.317307 2 O s 8 -1.145054 1 H py + 13 -0.966967 2 O s 18 -0.904649 2 O py + 5 0.826383 1 H py 36 0.572801 3 H px + 10 0.569032 2 O s 33 -0.509417 3 H s Vector 35 Occ=0.000000D+00 E= 2.333673D+00 Symmetry=a' - MO Center= 1.8D-01, 1.3D-01, -1.2D-15, r^2= 1.8D+00 + MO Center= 1.8D-01, 1.3D-01, 3.1D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.530631 1 H s 34 -4.259520 3 H s - 18 -3.824673 2 O py 1 2.246095 1 H s - 33 -2.076530 3 H s 28 -1.756761 2 O d -2 - 8 -1.449437 1 H py 21 -1.198240 2 O py - 40 -1.167096 3 H py 32 1.091666 2 O d 2 + 2 4.530630 1 H s 34 -4.259524 3 H s + 18 -3.824673 2 O py 1 2.246092 1 H s + 33 -2.076533 3 H s 28 -1.756761 2 O d -2 + 8 -1.449439 1 H py 21 -1.198241 2 O py + 40 -1.167096 3 H py 32 1.091667 2 O d 2 Vector 36 Occ=0.000000D+00 E= 2.581563D+00 Symmetry=a' - MO Center= 1.3D-01, 5.7D-02, 3.1D-16, r^2= 1.7D+00 + MO Center= 1.3D-01, 5.7D-02, 1.9D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 5.668635 2 O s 13 4.486358 2 O s - 2 -3.261763 1 H s 34 -3.254600 3 H s - 17 2.338647 2 O px 11 -1.617590 2 O s - 33 -1.543574 3 H s 1 -1.534401 1 H s - 30 -1.002375 2 O d 0 5 0.880548 1 H py + 12 5.668635 2 O s 13 4.486359 2 O s + 2 -3.261775 1 H s 34 -3.254588 3 H s + 17 2.338644 2 O px 11 -1.617589 2 O s + 33 -1.543569 3 H s 1 -1.534407 1 H s + 30 -1.002375 2 O d 0 5 0.880550 1 H py - Vector 37 Occ=0.000000D+00 E= 3.171852D+00 Symmetry=a" - MO Center= -1.4D-01, 2.1D-03, -7.3D-16, r^2= 7.5D-01 + Vector 37 Occ=0.000000D+00 E= 3.171853D+00 Symmetry=a" + MO Center= -1.4D-01, 2.1D-03, -3.6D-16, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.191860 2 O d 1 31 -0.709864 2 O d 1 - 41 -0.361726 3 H pz 22 0.301618 2 O pz - 9 -0.226646 1 H pz 19 0.166580 2 O pz + 26 1.191860 2 O d 1 31 -0.709863 2 O d 1 + 41 -0.361725 3 H pz 22 0.301619 2 O pz + 9 -0.226647 1 H pz 19 0.166580 2 O pz 38 0.090472 3 H pz 6 0.066968 1 H pz 16 -0.039284 2 O pz - Vector 38 Occ=0.000000D+00 E= 3.181425D+00 Symmetry=a' - MO Center= -1.5D-01, 9.9D-03, -3.5D-16, r^2= 7.8D-01 + Vector 38 Occ=0.000000D+00 E= 3.181426D+00 Symmetry=a' + MO Center= -1.5D-01, 9.9D-03, -3.4D-16, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.947733 2 O d 2 32 -0.581954 2 O d 2 - 12 0.547058 2 O s 23 0.536373 2 O d -2 - 25 -0.502420 2 O d 0 28 -0.354531 2 O d -2 + 12 0.547057 2 O s 23 0.536372 2 O d -2 + 25 -0.502421 2 O d 0 28 -0.354531 2 O d -2 7 0.342151 1 H px 39 0.297912 3 H px - 20 -0.259924 2 O px 30 0.238039 2 O d 0 + 20 -0.259924 2 O px 30 0.238040 2 O d 0 - Vector 39 Occ=0.000000D+00 E= 3.194085D+00 Symmetry=a" - MO Center= -1.0D-01, 2.5D-02, 3.5D-16, r^2= 7.6D-01 + Vector 39 Occ=0.000000D+00 E= 3.194086D+00 Symmetry=a" + MO Center= -1.0D-01, 2.5D-02, 2.7D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.202071 2 O d -1 29 -0.727963 2 O d -1 - 9 0.399545 1 H pz 41 -0.228713 3 H pz - 6 -0.142902 1 H pz 22 -0.089307 2 O pz + 9 0.399545 1 H pz 41 -0.228714 3 H pz + 6 -0.142902 1 H pz 22 -0.089306 2 O pz 38 0.061699 3 H pz 19 -0.041283 2 O pz - 31 -0.025775 2 O d 1 + 31 -0.025777 2 O d 1 Vector 40 Occ=0.000000D+00 E= 3.453502D+00 Symmetry=a' - MO Center= -2.6D-03, -7.8D-04, 1.3D-16, r^2= 8.6D-01 + MO Center= -2.6D-03, -7.8D-04, 1.2D-16, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.084609 2 O s 13 1.354550 2 O s - 17 1.319644 2 O px 34 -1.210944 3 H s - 33 -1.117471 3 H s 2 -1.081815 1 H s - 25 -1.053062 2 O d 0 1 -0.936506 1 H s - 36 0.677417 3 H px 5 0.623732 1 H py + 12 3.084607 2 O s 13 1.354550 2 O s + 17 1.319646 2 O px 34 -1.210954 3 H s + 33 -1.117475 3 H s 2 -1.081804 1 H s + 25 -1.053061 2 O d 0 1 -0.936499 1 H s + 36 0.677419 3 H px 5 0.623728 1 H py Vector 41 Occ=0.000000D+00 E= 3.699520D+00 Symmetry=a' - MO Center= -5.3D-02, 7.2D-02, -1.7D-16, r^2= 8.8D-01 + MO Center= -5.3D-02, 7.2D-02, -1.6D-16, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.452048 1 H s 18 -2.191703 2 O py - 1 1.639704 1 H s 34 -1.630002 3 H s - 23 -1.065678 2 O d -2 12 -0.984759 2 O s - 5 -0.949358 1 H py 33 -0.918989 3 H s - 8 -0.810696 1 H py 27 0.721888 2 O d 2 + 1 1.639707 1 H s 34 -1.630001 3 H s + 23 -1.065676 2 O d -2 12 -0.984765 2 O s + 5 -0.949360 1 H py 33 -0.918985 3 H s + 8 -0.810696 1 H py 27 0.721889 2 O d 2 center of mass @@ -1895,9 +1895,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 4.283643095712 0.676068205130 0.000000000000 - 0.676068205130 2.659291299923 0.000000000000 - 0.000000000000 0.000000000000 6.942934395635 + 4.283643095622 0.676068205162 0.000000000000 + 0.676068205162 2.659291299904 0.000000000000 + 0.000000000000 0.000000000000 6.942934395527 Multipole analysis of the density --------------------------------- @@ -1906,22 +1906,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.691775 0.426264 0.426264 -0.160752 - 1 0 1 0 0.166724 -0.253358 -0.253358 0.673440 + 1 1 0 0 0.691777 0.426264 0.426264 -0.160752 + 1 0 1 0 0.166720 -0.253360 -0.253360 0.673440 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 2 0 0 -4.771897 -3.592643 -3.592643 2.413389 - 2 1 1 0 -0.379748 0.176607 0.176607 -0.732963 + 2 2 0 0 -4.771894 -3.592641 -3.592641 2.413389 + 2 1 1 0 -0.379754 0.176605 0.176605 -0.732963 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -3.466004 -3.875091 -3.875091 4.284177 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -5.928790 -2.964395 -2.964395 0.000000 + 2 0 2 0 -3.466005 -3.875091 -3.875091 4.284177 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -5.928791 -2.964396 -2.964396 0.000000 - Parallel integral file used 7 records with 0 large values + Parallel integral file used 6 records with 0 large values Line search: - step= 1.00 grad=-4.6D-02 hess= 3.7D-02 energy= -76.429590 mode=downhill + step= 1.00 grad=-4.6D-02 hess= 3.7D-02 energy= -76.429591 mode=downhill new step= 0.63 predicted energy= -76.434555 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -1941,9 +1941,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 H 1.0000 0.27193830 0.87523762 0.00000000 - 2 O 8.0000 -0.12594496 -0.01016411 0.00000000 - 3 H 1.0000 0.67100149 -0.56839521 0.00000000 + 1 H 1.0000 0.27193747 0.87523904 0.00000000 + 2 O 8.0000 -0.12594515 -0.01016320 0.00000000 + 3 H 1.0000 0.67100251 -0.56839754 0.00000000 Atomic Mass ----------- @@ -1952,13 +1952,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 O 15.994910 - Effective nuclear repulsion energy (a.u.) 9.0653900719 + Effective nuclear repulsion energy (a.u.) 9.0653754932 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1221139303 0.4261890062 0.0000000000 + -0.1221163709 0.4262010545 0.0000000000 Symmetry information -------------------- @@ -2009,7 +2009,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 + Maximum number of iterations: 30 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-06 @@ -2031,7 +2031,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - H 0.35 45 12.0 434 + H 0.35 45 11.0 434 O 0.60 49 9.0 434 Grid pruning is: on Number of quadrature shells: 139 @@ -2049,7 +2049,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters + dE off: 2 iters 30 iters 30 iters Screening Tolerance Information @@ -2064,1387 +2064,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------- DFT-D3 Model - s6 scale factor : 1.000000000000 - s8 scale factor : 0.844325150000 - sr6 scale factor : 1.177559540000 - sr8 scale factor : 1.000000000000 - vdW contrib : -0.000004139493 + s8 scale factor : 1.000000000000 + sr6 scale factor : 0.844325150000 + sr8 scale factor : 1.177559540000 + vdW contrib : 1.000000000000 - Loading old vectors from job with title : - -H2O - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a" 10 a' - 11 a' 12 a' 13 a' 14 a" 15 a' - - Time after variat. SCF: 0.7 - Time prior to 1st pass: 0.7 - Local filesystem for scratch_dir - - Integral file = ./dft_bsse.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 590462 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.814D+04 #integrals = 1.947D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - Local filesystem for scratch_dir - - Grid_pts file = ./dft_bsse.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 3148880 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.86 25863986 - Stack Space remaining (MW): 26.21 26214036 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4317327862 -8.55D+01 2.97D-03 1.07D-02 0.7 - d= 0,ls=0.0,diis 2 -76.4328067738 -1.07D-03 7.40D-04 1.01D-03 0.7 - d= 0,ls=0.0,diis 3 -76.4327749716 3.18D-05 4.08D-04 1.45D-03 0.7 - d= 0,ls=0.0,diis 4 -76.4329068074 -1.32D-04 8.98D-05 5.03D-05 0.8 - d= 0,ls=0.0,diis 5 -76.4329119650 -5.16D-06 9.00D-06 3.27D-07 0.8 - d= 0,ls=0.0,diis 6 -76.4329120026 -3.76D-08 9.92D-07 7.30D-09 0.8 - - - Total DFT energy = -76.432912002622 - One electron energy = -122.678336023664 - Coulomb energy = 46.477966644892 - Exchange-Corr. energy = -9.297928556250 - Nuclear repulsion energy = 9.065390071893 - - Dispersion correction = -0.000004139493 - - Numeric. integr. density = 10.000000310081 - - Total iterative time = 0.1s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 4.0 4.0 - a" 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.878593D+01 Symmetry=a' - MO Center= -1.3D-01, -1.0D-02, -7.3D-21, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.004548 2 O s - - Vector 2 Occ=2.000000D+00 E=-9.417323D-01 Symmetry=a' - MO Center= 7.6D-02, 4.6D-02, -5.5D-18, r^2= 4.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.449313 2 O s 12 0.360504 2 O s - 1 0.217601 1 H s 33 0.215945 3 H s - 14 0.113659 2 O px 13 0.077309 2 O s - 5 -0.042494 1 H py 34 -0.037464 3 H s - 2 -0.037003 1 H s 15 0.031786 2 O py - - Vector 3 Occ=2.000000D+00 E=-4.788209D-01 Symmetry=a' - MO Center= 8.9D-02, 4.8D-02, -7.9D-17, r^2= 7.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.497328 2 O py 1 0.363861 1 H s - 33 -0.363448 3 H s 18 0.146396 2 O py - 14 -0.136532 2 O px 2 0.125571 1 H s - 34 -0.125348 3 H s 17 -0.040398 2 O px - 36 0.039227 3 H px 28 -0.037297 2 O d -2 - - Vector 4 Occ=2.000000D+00 E=-3.533961D-01 Symmetry=a' - MO Center= -1.8D-01, -2.4D-02, -5.6D-17, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.524123 2 O px 12 -0.345656 2 O s - 17 0.266856 2 O px 1 0.220273 1 H s - 33 0.220584 3 H s 11 -0.179069 2 O s - 15 0.144084 2 O py 13 -0.107512 2 O s - 2 0.075034 1 H s 34 0.075327 3 H s - - Vector 5 Occ=2.000000D+00 E=-2.664010D-01 Symmetry=a" - MO Center= -8.0D-02, 2.5D-03, -2.3D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.631895 2 O pz 19 0.415192 2 O pz - 22 0.099039 2 O pz 6 0.028284 1 H pz - 38 0.028189 3 H pz 9 0.027693 1 H pz - 41 0.027657 3 H pz - - Vector 6 Occ=0.000000D+00 E=-3.772653D-02 Symmetry=a' - MO Center= 7.4D-01, 2.2D-01, -1.2D-15, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.471626 3 H s 3 0.467096 1 H s - 12 -0.268457 2 O s 13 -0.255888 2 O s - 34 0.228293 3 H s 2 0.225827 1 H s - 14 -0.169856 2 O px 17 -0.145601 2 O px - 11 -0.138743 2 O s 33 0.070652 3 H s - - Vector 7 Occ=0.000000D+00 E= 1.796132D-02 Symmetry=a' - MO Center= 7.1D-01, 2.3D-01, -8.0D-16, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.227262 1 H s 35 -2.222884 3 H s - 2 0.395643 1 H s 34 -0.394718 3 H s - 21 -0.378824 2 O py 15 -0.194571 2 O py - 18 -0.182003 2 O py 20 0.104496 2 O px - 14 0.053841 2 O px 17 0.050199 2 O px - - Vector 8 Occ=0.000000D+00 E= 8.930773D-02 Symmetry=a' - MO Center= -3.3D-01, -8.1D-02, -6.0D-15, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 3.019637 2 O s 20 1.294147 2 O px - 2 -0.983524 1 H s 34 -0.974669 3 H s - 35 -0.816779 3 H s 3 -0.800673 1 H s - 21 0.356950 2 O py 8 0.306863 1 H py - 39 0.286227 3 H px 14 -0.253872 2 O px - - Vector 9 Occ=0.000000D+00 E= 1.063205D-01 Symmetry=a" - MO Center= -2.5D-01, -4.5D-02, 1.4D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.258823 2 O pz 19 -0.286140 2 O pz - 16 -0.253430 2 O pz 9 -0.130957 1 H pz - 41 -0.129365 3 H pz 31 -0.031161 2 O d 1 - - Vector 10 Occ=0.000000D+00 E= 1.177856D-01 Symmetry=a' - MO Center= 3.1D-01, 7.6D-02, -9.2D-15, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.128762 2 O s 20 -0.888930 2 O px - 35 -0.628534 3 H s 3 -0.548802 1 H s - 34 0.352281 3 H s 2 0.344482 1 H s - 8 0.317588 1 H py 39 0.314156 3 H px - 12 -0.276071 2 O s 21 -0.254818 2 O py - - Vector 11 Occ=0.000000D+00 E= 1.294796D-01 Symmetry=a' - MO Center= 6.8D-01, 2.6D-01, 4.3D-16, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.185850 1 H s 35 -2.153151 3 H s - 21 -0.643808 2 O py 39 0.562244 3 H px - 8 -0.537762 1 H py 7 -0.354304 1 H px - 15 0.339241 2 O py 40 -0.270595 3 H py - 20 0.186806 2 O px 1 -0.184613 1 H s - - Vector 12 Occ=0.000000D+00 E= 1.639355D-01 Symmetry=a' - MO Center= -4.5D-01, -1.0D-01, 3.3D-19, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 2.685023 2 O py 3 -2.317327 1 H s - 35 2.320809 3 H s 2 -2.200112 1 H s - 34 2.208336 3 H s 20 -0.743893 2 O px - 8 0.274531 1 H py 18 0.237372 2 O py - 40 0.206767 3 H py 39 -0.196043 3 H px - - Vector 13 Occ=0.000000D+00 E= 2.091412D-01 Symmetry=a' - MO Center= 1.8D-01, 7.5D-02, 9.2D-16, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 4.592936 2 O s 2 -2.216688 1 H s - 34 -2.207100 3 H s 20 0.601903 2 O px - 7 0.577625 1 H px 40 0.432519 3 H py - 39 0.418714 3 H px 3 -0.403757 1 H s - 35 -0.404563 3 H s 17 0.210701 2 O px - - Vector 14 Occ=0.000000D+00 E= 2.592986D-01 Symmetry=a" - MO Center= 5.0D-01, 1.6D-01, 1.9D-16, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 -1.107486 3 H pz 9 1.098558 1 H pz - 29 -0.066110 2 O d -1 24 0.034067 2 O d -1 - - Vector 15 Occ=0.000000D+00 E= 2.635437D-01 Symmetry=a' - MO Center= -1.4D-02, 2.0D-02, 7.8D-16, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 4.755426 2 O s 2 -2.368965 1 H s - 34 -2.356678 3 H s 20 1.934546 2 O px - 7 -0.645042 1 H px 17 0.637090 2 O px - 21 0.537131 2 O py 40 -0.528216 3 H py - 39 -0.435486 3 H px 3 -0.406479 1 H s - - Vector 16 Occ=0.000000D+00 E= 2.935286D-01 Symmetry=a" - MO Center= 3.0D-01, 1.1D-01, -2.5D-16, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 -1.262172 2 O pz 9 1.147969 1 H pz - 41 1.136003 3 H pz 19 -0.545362 2 O pz - 16 -0.161891 2 O pz 31 0.027294 2 O d 1 - - Vector 17 Occ=0.000000D+00 E= 4.234424D-01 Symmetry=a' - MO Center= 3.9D-01, 1.3D-01, 6.0D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 -2.217040 3 H py 21 2.155050 2 O py - 7 1.728231 1 H px 8 -1.556219 1 H py - 3 -1.057300 1 H s 35 1.057101 3 H s - 2 0.729146 1 H s 34 -0.731015 3 H s - 39 -0.685303 3 H px 20 -0.594950 2 O px - - Vector 18 Occ=0.000000D+00 E= 4.730394D-01 Symmetry=a' - MO Center= 6.7D-01, 1.5D-01, -2.1D-16, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 4.994826 2 O s 34 -2.757859 3 H s - 2 -2.538974 1 H s 12 2.358703 2 O s - 39 1.501378 3 H px 8 1.453743 1 H py - 40 -0.948566 3 H py 7 0.781546 1 H px - 35 -0.623369 3 H s 3 -0.570055 1 H s - - Vector 19 Occ=0.000000D+00 E= 4.939842D-01 Symmetry=a' - MO Center= 5.3D-01, 2.2D-01, 1.8D-16, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 6.220410 1 H s 34 -6.071144 3 H s - 8 -3.258847 1 H py 40 -2.454913 3 H py - 39 2.108787 3 H px 21 -1.388368 2 O py - 3 1.330758 1 H s 35 -1.301956 3 H s - 18 -1.152318 2 O py 7 -0.590097 1 H px - - Vector 20 Occ=0.000000D+00 E= 5.823182D-01 Symmetry=a' - MO Center= 2.1D-02, 2.8D-02, -3.1D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 6.546799 1 H s 34 -6.574253 3 H s - 21 -2.215668 2 O py 8 -2.003972 1 H py - 40 -1.647454 3 H py 39 1.177681 3 H px - 18 -0.984437 2 O py 3 0.825013 1 H s - 35 -0.828359 3 H s 20 0.615541 2 O px - - Vector 21 Occ=0.000000D+00 E= 7.105137D-01 Symmetry=a' - MO Center= 2.4D-01, 9.1D-02, 8.5D-16, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 5.942581 2 O s 2 -3.957574 1 H s - 34 -3.965321 3 H s 20 1.504548 2 O px - 12 1.279925 2 O s 30 -0.636105 2 O d 0 - 1 0.560809 1 H s 33 0.559738 3 H s - 39 0.516190 3 H px 8 0.416645 1 H py - - Vector 22 Occ=0.000000D+00 E= 8.720672D-01 Symmetry=a" - MO Center= -4.1D-01, -8.8D-02, -7.6D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.043459 2 O d 1 22 -0.799049 2 O pz - 9 0.589225 1 H pz 41 0.589308 3 H pz - 29 -0.286563 2 O d -1 16 -0.252169 2 O pz - 19 0.079638 2 O pz 38 -0.025445 3 H pz - 6 -0.025314 1 H pz - - Vector 23 Occ=0.000000D+00 E= 8.843120D-01 Symmetry=a' - MO Center= -3.4D-01, -7.1D-02, 6.9D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.111419 2 O s 32 -0.869247 2 O d 2 - 34 -0.751658 3 H s 2 -0.745923 1 H s - 7 0.714133 1 H px 39 0.667837 3 H px - 12 0.565388 2 O s 28 -0.517874 2 O d -2 - 20 -0.474393 2 O px 30 0.450657 2 O d 0 - - Vector 24 Occ=0.000000D+00 E= 9.139049D-01 Symmetry=a" - MO Center= 2.5D-02, 2.9D-02, -4.1D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.158137 2 O d -1 9 -0.786395 1 H pz - 41 0.785575 3 H pz 31 0.318445 2 O d 1 - 38 -0.051920 3 H pz 6 0.051435 1 H pz - - Vector 25 Occ=0.000000D+00 E= 1.001800D+00 Symmetry=a' - MO Center= 7.9D-02, 4.8D-02, -6.0D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 3.616077 2 O s 2 -2.582506 1 H s - 34 -2.572432 3 H s 12 1.544999 2 O s - 17 1.204862 2 O px 8 0.758889 1 H py - 20 0.715423 2 O px 40 -0.654196 3 H py - 14 -0.542362 2 O px 30 0.541049 2 O d 0 - - Vector 26 Occ=0.000000D+00 E= 1.139517D+00 Symmetry=a" - MO Center= 2.1D-01, 8.3D-02, 4.4D-16, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.599069 2 O pz 16 -0.945111 2 O pz - 9 -0.618778 1 H pz 41 -0.614468 3 H pz - 31 -0.424735 2 O d 1 22 0.151206 2 O pz - 29 0.119691 2 O d -1 - - Vector 27 Occ=0.000000D+00 E= 1.169033D+00 Symmetry=a' - MO Center= -2.7D-01, -5.6D-02, 3.8D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 4.740658 1 H s 34 -4.707192 3 H s - 18 -1.903382 2 O py 8 -1.662911 1 H py - 39 1.481011 3 H px 40 -1.049516 3 H py - 21 -0.963230 2 O py 7 -0.732365 1 H px - 28 0.678049 2 O d -2 15 0.575106 2 O py - - Vector 28 Occ=0.000000D+00 E= 1.262521D+00 Symmetry=a' - MO Center= -2.3D-01, -3.3D-02, 5.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.590810 2 O s 17 1.526274 2 O px - 1 -0.868998 1 H s 33 -0.860137 3 H s - 30 -0.765942 2 O d 0 14 -0.628374 2 O px - 11 0.523380 2 O s 12 -0.433770 2 O s - 34 -0.424993 3 H s 18 0.402626 2 O py - - Vector 29 Occ=0.000000D+00 E= 1.680693D+00 Symmetry=a' - MO Center= 3.0D-01, 1.0D-01, 1.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.132242 1 H s 34 -1.129050 3 H s - 21 -1.083341 2 O py 18 -0.967008 2 O py - 7 -0.824635 1 H px 4 0.731700 1 H px - 39 0.680874 3 H px 37 -0.632321 3 H py - 28 -0.587816 2 O d -2 3 0.528542 1 H s - - Vector 30 Occ=0.000000D+00 E= 1.682704D+00 Symmetry=a" - MO Center= 2.8D-01, 9.2D-02, 3.2D-17, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 -0.936508 3 H pz 6 0.926206 1 H pz - 29 -0.803064 2 O d -1 31 -0.224486 2 O d 1 - 41 0.115949 3 H pz 9 -0.113416 1 H pz - 24 0.070358 2 O d -1 - - Vector 31 Occ=0.000000D+00 E= 1.796857D+00 Symmetry=a" - MO Center= 4.0D-01, 1.4D-01, 2.4D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.999884 1 H pz 38 0.987634 3 H pz - 19 -0.805431 2 O pz 31 0.714701 2 O d 1 - 29 -0.203529 2 O d -1 22 0.166934 2 O pz - 41 -0.075963 3 H pz 9 -0.075071 1 H pz - 26 -0.062762 2 O d 1 - - Vector 32 Occ=0.000000D+00 E= 2.010001D+00 Symmetry=a' - MO Center= 2.0D-01, 7.5D-02, 7.5D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.909399 2 O s 13 1.501918 2 O s - 34 -1.241120 3 H s 2 -1.210332 1 H s - 32 -1.210562 2 O d 2 4 1.017823 1 H px - 37 0.882201 3 H py 11 -0.786562 2 O s - 28 -0.728599 2 O d -2 36 0.655321 3 H px - - Vector 33 Occ=0.000000D+00 E= 2.060069D+00 Symmetry=a' - MO Center= 3.8D-01, 1.1D-01, 8.3D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 2.139574 1 H s 34 -2.136781 3 H s - 18 -1.413392 2 O py 8 -1.206554 1 H py - 40 -0.945309 3 H py 15 0.836378 2 O py - 5 0.795371 1 H py 39 0.798820 3 H px - 37 0.665975 3 H py 36 -0.460548 3 H px - - Vector 34 Occ=0.000000D+00 E= 2.197020D+00 Symmetry=a' - MO Center= 4.1D-01, 1.6D-01, -2.9D-17, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 -1.520539 2 O s 11 1.423371 2 O s - 13 -0.934055 2 O s 36 0.773543 3 H px - 2 0.714737 1 H s 8 -0.638636 1 H py - 10 0.621521 2 O s 5 0.611273 1 H py - 34 0.567382 3 H s 4 0.545291 1 H px - - Vector 35 Occ=0.000000D+00 E= 2.329524D+00 Symmetry=a' - MO Center= 2.0D-01, 8.1D-02, 6.3D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 4.802434 1 H s 34 -4.795825 3 H s - 18 -3.770486 2 O py 1 2.184389 1 H s - 33 -2.178211 3 H s 28 -1.760531 2 O d -2 - 8 -1.595130 1 H py 40 -1.219768 3 H py - 21 -1.182219 2 O py 39 1.083826 3 H px - - Vector 36 Occ=0.000000D+00 E= 2.607402D+00 Symmetry=a' - MO Center= 1.2D-01, 5.7D-02, -4.9D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 5.710765 2 O s 13 4.506052 2 O s - 2 -3.238603 1 H s 34 -3.241950 3 H s - 17 2.429455 2 O px 1 -1.666316 1 H s - 33 -1.666917 3 H s 11 -1.500393 2 O s - 30 -1.044954 2 O d 0 5 0.904756 1 H py - - Vector 37 Occ=0.000000D+00 E= 3.176961D+00 Symmetry=a" - MO Center= -1.4D-01, -1.3D-02, 3.4D-15, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.154808 2 O d 1 31 -0.675728 2 O d 1 - 22 0.324467 2 O pz 41 -0.318023 3 H pz - 9 -0.311045 1 H pz 24 -0.303724 2 O d -1 - 29 0.177083 2 O d -1 19 0.170867 2 O pz - 38 0.105031 3 H pz 6 0.103453 1 H pz - - Vector 38 Occ=0.000000D+00 E= 3.187688D+00 Symmetry=a' - MO Center= -1.3D-01, -9.7D-03, -3.4D-15, r^2= 7.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.984968 2 O d 2 12 0.597134 2 O s - 23 0.587341 2 O d -2 32 -0.560614 2 O d 2 - 25 -0.357710 2 O d 0 13 0.336716 2 O s - 28 -0.335702 2 O d -2 7 0.330104 1 H px - 39 0.299325 3 H px 34 -0.262883 3 H s - - Vector 39 Occ=0.000000D+00 E= 3.197797D+00 Symmetry=a" - MO Center= -9.0D-02, 2.5D-04, -2.6D-17, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.164310 2 O d -1 29 -0.700325 2 O d -1 - 9 0.343699 1 H pz 41 -0.335585 3 H pz - 26 0.306299 2 O d 1 31 -0.185025 2 O d 1 - 6 -0.123451 1 H pz 38 0.119239 3 H pz - - Vector 40 Occ=0.000000D+00 E= 3.482546D+00 Symmetry=a' - MO Center= -1.4D-02, 1.9D-02, 1.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 3.664293 2 O s 13 1.715457 2 O s - 17 1.500941 2 O px 2 -1.388466 1 H s - 34 -1.393863 3 H s 33 -1.273772 3 H s - 1 -1.266145 1 H s 25 -1.123264 2 O d 0 - 5 0.804486 1 H py 11 -0.640995 2 O s - - Vector 41 Occ=0.000000D+00 E= 3.756619D+00 Symmetry=a' - MO Center= -4.0D-02, 1.5D-02, -1.6D-16, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 2.387925 1 H s 34 -2.353419 3 H s - 18 -2.227940 2 O py 1 1.448152 1 H s - 33 -1.416584 3 H s 23 -1.138617 2 O d -2 - 8 -0.799661 1 H py 5 -0.793703 1 H py - 36 0.752340 3 H px 39 0.708742 3 H px - - - center of mass - -------------- - x = -0.11165510 y = 0.01538903 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.921365502380 0.411972210251 0.000000000000 - 0.411972210251 2.568068050382 0.000000000000 - 0.000000000000 0.000000000000 6.489433552762 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.699970 0.411042 0.411042 -0.122114 - 1 0 1 0 0.192159 -0.117015 -0.117015 0.426189 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - - 2 2 0 0 -4.714100 -3.519593 -3.519593 2.325086 - 2 1 1 0 -0.302012 0.086724 0.086724 -0.475460 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -3.583860 -3.738054 -3.738054 3.892248 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -5.866525 -2.933263 -2.933263 0.000000 - - - Parallel integral file used 8 records with 0 large values - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 41 - number of shells: 19 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - S12g Method XC Functional - Slater Exchange Functional 1.038 local - S12g(GGA-part) Exchange Functional 1.000 non-local - Perdew 1991 LDA Correlation Functional 1.000 local - PerdewBurkeErnz. Correlation Functional 1.000 non-local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - H 0.35 45 12.0 434 - O 0.60 49 9.0 434 - Grid pruning is: on - Number of quadrature shells: 139 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - - NWChem DFT Gradient Module - -------------------------- - - - H2O - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 H 0.513889 1.653959 0.000000 0.004581 0.000796 0.000000 - 2 O -0.238001 -0.019207 0.000000 -0.010757 -0.001163 0.000000 - 3 H 1.268009 -1.074111 0.000000 0.006176 0.000367 0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.05 | - ---------------------------------------- - | WALL | 0.00 | 0.05 | - ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -76.43291200 -1.3D-02 0.00485 0.00384 0.07118 0.15782 0.9 - - - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch r2 2 1 0.97069 0.00260 - 2 Stretch r3 3 2 0.97301 0.00485 - 3 Bend a3 3 2 1 100.81153 -0.00374 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - H2O - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - H aug-cc-pVDZ 5 9 3s2p - O aug-cc-pVDZ 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 30 - a" 11 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 41 - number of shells: 19 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - S12g Method XC Functional - Slater Exchange Functional 1.038 local - S12g(GGA-part) Exchange Functional 1.000 non-local - Perdew 1991 LDA Correlation Functional 1.000 local - PerdewBurkeErnz. Correlation Functional 1.000 non-local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - H 0.35 45 12.0 434 - O 0.60 49 9.0 434 - Grid pruning is: on - Number of quadrature shells: 139 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - Dispersion Parameters - --------------------- - DFT-D3 Model - s6 scale factor : 1.000000000000 - s8 scale factor : 0.844325150000 - sr6 scale factor : 1.177559540000 - sr8 scale factor : 1.000000000000 - vdW contrib : -0.000004497384 - - - Loading old vectors from job with title : - -H2O - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a" 10 a' - 11 a' 12 a' 13 a' 14 a" 15 a' - - Time after variat. SCF: 0.9 - Time prior to 1st pass: 0.9 - Local filesystem for scratch_dir - - Integral file = ./dft_bsse.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 590462 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.814D+04 #integrals = 1.947D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - Local filesystem for scratch_dir - - Grid_pts file = ./dft_bsse.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 3148880 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.86 25863986 - Stack Space remaining (MW): 26.21 26214036 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4329759634 -8.55D+01 9.69D-04 9.96D-04 0.9 - d= 0,ls=0.0,diis 2 -76.4331088981 -1.33D-04 1.28D-04 5.19D-05 1.0 - d= 0,ls=0.0,diis 3 -76.4331090867 -1.89D-07 9.01D-05 5.22D-05 1.0 - d= 0,ls=0.0,diis 4 -76.4331131380 -4.05D-06 2.85D-05 8.32D-06 1.0 - d= 0,ls=0.0,diis 5 -76.4331139340 -7.96D-07 7.70D-07 2.92D-09 1.0 - - - Total DFT energy = -76.433113934036 - One electron energy = -122.741374519085 - Coulomb energy = 46.511652976816 - Exchange-Corr. energy = -9.301428725988 - Nuclear repulsion energy = 9.098040831606 - - Dispersion correction = -0.000004497384 - - Numeric. integr. density = 10.000001185518 - - Total iterative time = 0.1s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 4.0 4.0 - a" 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.878448D+01 Symmetry=a' - MO Center= -1.1D-01, -7.2D-03, -7.4D-21, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.004552 2 O s - - Vector 2 Occ=2.000000D+00 E=-9.418131D-01 Symmetry=a' - MO Center= 8.3D-02, 4.8D-02, -1.8D-16, r^2= 4.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.449494 2 O s 12 0.358878 2 O s - 1 0.217597 1 H s 33 0.216472 3 H s - 14 0.111891 2 O px 13 0.076579 2 O s - 5 -0.042689 1 H py 34 -0.036724 3 H s - 2 -0.036393 1 H s 15 0.031173 2 O py - - Vector 3 Occ=2.000000D+00 E=-4.845597D-01 Symmetry=a' - MO Center= 9.6D-02, 5.0D-02, -1.6D-16, r^2= 7.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.496219 2 O py 1 0.367419 1 H s - 33 -0.367157 3 H s 18 0.139142 2 O py - 14 -0.136500 2 O px 2 0.126472 1 H s - 34 -0.126322 3 H s 36 0.038920 3 H px - 17 -0.038411 2 O px 28 -0.038432 2 O d -2 - - Vector 4 Occ=2.000000D+00 E=-3.491801D-01 Symmetry=a' - MO Center= -1.7D-01, -2.2D-02, -1.8D-16, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.527496 2 O px 12 -0.341334 2 O s - 17 0.272261 2 O px 1 0.216645 1 H s - 33 0.216834 3 H s 11 -0.175793 2 O s - 15 0.145234 2 O py 13 -0.106950 2 O s - 18 0.074867 2 O py 2 0.074409 1 H s - - Vector 5 Occ=2.000000D+00 E=-2.663268D-01 Symmetry=a" - MO Center= -6.9D-02, 5.1D-03, -2.5D-15, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.631717 2 O pz 19 0.415101 2 O pz - 22 0.099178 2 O pz 6 0.028424 1 H pz - 38 0.028360 3 H pz 9 0.027600 1 H pz - 41 0.027575 3 H pz - - Vector 6 Occ=0.000000D+00 E=-3.697604D-02 Symmetry=a' - MO Center= 7.2D-01, 2.2D-01, 5.3D-15, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.475427 3 H s 3 0.472426 1 H s - 12 -0.271739 2 O s 13 -0.266330 2 O s - 34 0.230238 3 H s 2 0.228649 1 H s - 14 -0.165187 2 O px 17 -0.142269 2 O px - 11 -0.139281 2 O s 33 0.070868 3 H s - - Vector 7 Occ=0.000000D+00 E= 1.803721D-02 Symmetry=a' - MO Center= 7.0D-01, 2.2D-01, 2.2D-16, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.209840 1 H s 35 -2.206950 3 H s - 2 0.393390 1 H s 34 -0.392785 3 H s - 21 -0.381471 2 O py 15 -0.191548 2 O py - 18 -0.179593 2 O py 20 0.105262 2 O px - 14 0.052963 2 O px 17 0.049555 2 O px - - Vector 8 Occ=0.000000D+00 E= 8.986984D-02 Symmetry=a' - MO Center= -3.6D-01, -8.3D-02, -6.9D-15, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 3.035169 2 O s 20 1.307573 2 O px - 2 -0.997255 1 H s 34 -0.991715 3 H s - 35 -0.806611 3 H s 3 -0.796550 1 H s - 21 0.360652 2 O py 8 0.311375 1 H py - 39 0.270851 3 H px 14 -0.251895 2 O px - - Vector 9 Occ=0.000000D+00 E= 1.061058D-01 Symmetry=a" - MO Center= -2.4D-01, -4.3D-02, 2.4D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.266839 2 O pz 19 -0.282227 2 O pz - 16 -0.252920 2 O pz 9 -0.137908 1 H pz - 41 -0.136844 3 H pz 31 -0.031506 2 O d 1 - - Vector 10 Occ=0.000000D+00 E= 1.173347D-01 Symmetry=a' - MO Center= 3.5D-01, 1.0D-01, -1.8D-14, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.150252 2 O s 20 -0.872001 2 O px - 35 -0.620416 3 H s 3 -0.574817 1 H s - 34 0.340224 3 H s 2 0.336503 1 H s - 8 0.329986 1 H py 39 0.311145 3 H px - 12 -0.270523 2 O s 21 -0.246748 2 O py - - Vector 11 Occ=0.000000D+00 E= 1.312983D-01 Symmetry=a' - MO Center= 7.1D-01, 2.5D-01, 6.5D-16, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.267520 1 H s 35 -2.248228 3 H s - 21 -0.788913 2 O py 39 0.580247 3 H px - 8 -0.551756 1 H py 7 -0.358320 1 H px - 15 0.339816 2 O py 40 -0.284290 3 H py - 20 0.221943 2 O px 2 0.190518 1 H s - - Vector 12 Occ=0.000000D+00 E= 1.646889D-01 Symmetry=a' - MO Center= -4.7D-01, -1.1D-01, -9.6D-16, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 2.679791 2 O py 3 -2.206542 1 H s - 35 2.209393 3 H s 2 -2.194109 1 H s - 34 2.200902 3 H s 20 -0.741667 2 O px - 18 0.250708 2 O py 8 0.234703 1 H py - 40 0.187921 3 H py 1 -0.170377 1 H s - - Vector 13 Occ=0.000000D+00 E= 2.063864D-01 Symmetry=a' - MO Center= 1.6D-01, 6.9D-02, -2.7D-15, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 4.706439 2 O s 2 -2.249441 1 H s - 34 -2.242380 3 H s 20 0.594257 2 O px - 7 0.561047 1 H px 3 -0.424493 1 H s - 35 -0.424842 3 H s 39 0.417960 3 H px - 40 0.399241 3 H py 17 0.216715 2 O px - - Vector 14 Occ=0.000000D+00 E= 2.582335D-01 Symmetry=a" - MO Center= 5.0D-01, 1.6D-01, 7.4D-16, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.091349 1 H pz 41 -1.096576 3 H pz - 29 -0.068589 2 O d -1 24 0.034454 2 O d -1 - - Vector 15 Occ=0.000000D+00 E= 2.682877D-01 Symmetry=a' - MO Center= 6.0D-03, 2.6D-02, 2.3D-16, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 4.655207 2 O s 2 -2.333027 1 H s - 34 -2.324927 3 H s 20 1.920317 2 O px - 7 -0.691688 1 H px 17 0.639645 2 O px - 40 -0.550102 3 H py 21 0.532225 2 O py - 39 -0.476819 3 H px 3 -0.391330 1 H s - - Vector 16 Occ=0.000000D+00 E= 2.973822D-01 Symmetry=a" - MO Center= 3.0D-01, 1.1D-01, 7.3D-17, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 -1.277779 2 O pz 9 1.162122 1 H pz - 41 1.154961 3 H pz 19 -0.555064 2 O pz - 16 -0.164866 2 O pz - - Vector 17 Occ=0.000000D+00 E= 4.217361D-01 Symmetry=a' - MO Center= 3.9D-01, 1.3D-01, -7.9D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 2.215082 2 O py 40 -2.163578 3 H py - 7 1.699607 1 H px 8 -1.508874 1 H py - 3 -1.071919 1 H s 35 1.071700 3 H s - 39 -0.684835 3 H px 20 -0.611497 2 O px - 2 0.558731 1 H s 34 -0.560251 3 H s - - Vector 18 Occ=0.000000D+00 E= 4.751123D-01 Symmetry=a' - MO Center= 6.6D-01, 1.7D-01, -1.6D-15, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 5.034715 2 O s 34 -2.752840 3 H s - 2 -2.600339 1 H s 12 2.375396 2 O s - 8 1.489313 1 H py 39 1.471116 3 H px - 40 -0.960060 3 H py 7 0.755975 1 H px - 35 -0.616288 3 H s 3 -0.578984 1 H s - - Vector 19 Occ=0.000000D+00 E= 4.952786D-01 Symmetry=a' - MO Center= 5.2D-01, 2.0D-01, 8.8D-16, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 6.256364 1 H s 34 -6.153826 3 H s - 8 -3.245596 1 H py 40 -2.462406 3 H py - 39 2.112857 3 H px 21 -1.485900 2 O py - 3 1.350160 1 H s 35 -1.330476 3 H s - 18 -1.187885 2 O py 7 -0.576390 1 H px - - Vector 20 Occ=0.000000D+00 E= 5.867296D-01 Symmetry=a' - MO Center= 3.1D-02, 3.2D-02, -4.9D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 6.210841 1 H s 34 -6.231416 3 H s - 21 -2.199504 2 O py 8 -1.841944 1 H py - 40 -1.522209 3 H py 39 1.062866 3 H px - 18 -0.951106 2 O py 3 0.798948 1 H s - 35 -0.801377 3 H s 20 0.610015 2 O px - - Vector 21 Occ=0.000000D+00 E= 7.048833D-01 Symmetry=a' - MO Center= 2.6D-01, 9.7D-02, 5.3D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 5.973736 2 O s 2 -3.978585 1 H s - 34 -3.982731 3 H s 20 1.447575 2 O px - 12 1.300257 2 O s 30 -0.612901 2 O d 0 - 1 0.563328 1 H s 33 0.562469 3 H s - 39 0.529451 3 H px 8 0.433612 1 H py - - Vector 22 Occ=0.000000D+00 E= 8.696277D-01 Symmetry=a" - MO Center= -4.0D-01, -8.5D-02, -5.3D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.041230 2 O d 1 22 -0.798218 2 O pz - 9 0.588568 1 H pz 41 0.588521 3 H pz - 29 -0.286521 2 O d -1 16 -0.253137 2 O pz - 19 0.076539 2 O pz - - Vector 23 Occ=0.000000D+00 E= 8.813480D-01 Symmetry=a' - MO Center= -3.8D-01, -8.1D-02, 5.1D-14, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.110531 2 O s 32 -0.826273 2 O d 2 - 2 -0.761062 1 H s 34 -0.763412 3 H s - 7 0.704847 1 H px 39 0.682528 3 H px - 12 0.616343 2 O s 30 0.522958 2 O d 0 - 20 -0.498686 2 O px 28 -0.492715 2 O d -2 - - Vector 24 Occ=0.000000D+00 E= 9.142476D-01 Symmetry=a" - MO Center= 3.5D-02, 3.2D-02, 5.2D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.160100 2 O d -1 9 -0.785157 1 H pz - 41 0.784698 3 H pz 31 0.319480 2 O d 1 - 38 -0.052454 3 H pz 6 0.052121 1 H pz - - Vector 25 Occ=0.000000D+00 E= 1.012583D+00 Symmetry=a' - MO Center= 1.3D-01, 6.2D-02, 1.7D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 3.571368 2 O s 2 -2.555520 1 H s - 34 -2.549550 3 H s 12 1.504732 2 O s - 17 1.190847 2 O px 20 0.756157 2 O px - 8 0.745121 1 H py 40 -0.684798 3 H py - 32 0.589537 2 O d 2 14 -0.539127 2 O px - - Vector 26 Occ=0.000000D+00 E= 1.143681D+00 Symmetry=a" - MO Center= 2.1D-01, 8.4D-02, 1.8D-15, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.614166 2 O pz 16 -0.945495 2 O pz - 9 -0.632704 1 H pz 41 -0.629811 3 H pz - 31 -0.428630 2 O d 1 22 0.166887 2 O pz - 29 0.119964 2 O d -1 - - Vector 27 Occ=0.000000D+00 E= 1.174241D+00 Symmetry=a' - MO Center= -2.6D-01, -5.1D-02, -3.2D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 4.758574 1 H s 34 -4.735926 3 H s - 18 -1.941034 2 O py 8 -1.643383 1 H py - 39 1.496481 3 H px 21 -1.061045 2 O py - 40 -1.018670 3 H py 7 -0.761286 1 H px - 28 0.678714 2 O d -2 15 0.574420 2 O py - - Vector 28 Occ=0.000000D+00 E= 1.261525D+00 Symmetry=a' - MO Center= -2.3D-01, -3.6D-02, -4.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.593329 2 O s 17 1.531993 2 O px - 1 -0.868914 1 H s 33 -0.862908 3 H s - 30 -0.768696 2 O d 0 14 -0.632142 2 O px - 11 0.517462 2 O s 12 -0.427040 2 O s - 34 -0.413887 3 H s 18 0.409140 2 O py - - Vector 29 Occ=0.000000D+00 E= 1.679511D+00 Symmetry=a' - MO Center= 3.0D-01, 1.1D-01, -6.5D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.054147 2 O py 2 -0.916150 1 H s - 34 0.914649 3 H s 18 0.814875 2 O py - 7 0.778420 1 H px 4 -0.754656 1 H px - 37 0.645839 3 H py 39 -0.592238 3 H px - 28 0.569512 2 O d -2 40 -0.526004 3 H py - - Vector 30 Occ=0.000000D+00 E= 1.690667D+00 Symmetry=a" - MO Center= 2.6D-01, 9.1D-02, 6.7D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 -0.942607 3 H pz 6 0.934727 1 H pz - 29 -0.831584 2 O d -1 31 -0.231708 2 O d 1 - 41 0.102062 3 H pz 9 -0.100158 1 H pz - 24 0.070805 2 O d -1 - - Vector 31 Occ=0.000000D+00 E= 1.792049D+00 Symmetry=a" - MO Center= 4.0D-01, 1.4D-01, 1.7D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.994656 1 H pz 38 0.985428 3 H pz - 19 -0.793556 2 O pz 31 0.689757 2 O d 1 - 29 -0.195173 2 O d -1 22 0.176501 2 O pz - 41 -0.085678 3 H pz 9 -0.085112 1 H pz - 26 -0.061853 2 O d 1 - - Vector 32 Occ=0.000000D+00 E= 2.040790D+00 Symmetry=a' - MO Center= 2.1D-01, 7.8D-02, 6.9D-18, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.805476 2 O s 13 1.401040 2 O s - 32 -1.244764 2 O d 2 34 -1.147980 3 H s - 2 -1.113193 1 H s 4 1.058677 1 H px - 37 0.879588 3 H py 28 -0.749456 2 O d -2 - 11 -0.715639 2 O s 36 0.705123 3 H px - - Vector 33 Occ=0.000000D+00 E= 2.062907D+00 Symmetry=a' - MO Center= 3.7D-01, 1.1D-01, -4.5D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 2.262686 1 H s 34 -2.258054 3 H s - 18 -1.562519 2 O py 8 -1.237607 1 H py - 40 -0.958299 3 H py 15 0.861457 2 O py - 39 0.826768 3 H px 5 0.769841 1 H py - 37 0.633853 3 H py 1 0.492412 1 H s - - Vector 34 Occ=0.000000D+00 E= 2.201615D+00 Symmetry=a' - MO Center= 4.0D-01, 1.5D-01, -3.2D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.704684 2 O s 11 -1.492407 2 O s - 13 1.111346 2 O s 2 -0.828335 1 H s - 36 -0.733332 3 H px 34 -0.726566 3 H s - 8 0.672620 1 H py 10 -0.655776 2 O s - 5 -0.621173 1 H py 39 0.577627 3 H px - - Vector 35 Occ=0.000000D+00 E= 2.333410D+00 Symmetry=a' - MO Center= 2.1D-01, 8.2D-02, -1.4D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 4.691752 1 H s 34 -4.688957 3 H s - 18 -3.778606 2 O py 1 2.194985 1 H s - 33 -2.190726 3 H s 28 -1.744351 2 O d -2 - 8 -1.541951 1 H py 21 -1.197067 2 O py - 40 -1.184501 3 H py 17 1.043815 2 O px - - Vector 36 Occ=0.000000D+00 E= 2.589302D+00 Symmetry=a' - MO Center= 1.3D-01, 6.0D-02, 6.4D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 5.733449 2 O s 13 4.542440 2 O s - 2 -3.276437 1 H s 34 -3.279010 3 H s - 17 2.350917 2 O px 1 -1.644814 1 H s - 33 -1.645375 3 H s 11 -1.479957 2 O s - 30 -1.017348 2 O d 0 5 0.911647 1 H py - - Vector 37 Occ=0.000000D+00 E= 3.175799D+00 Symmetry=a" - MO Center= -1.3D-01, -1.1D-02, 7.7D-16, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.152755 2 O d 1 31 -0.671715 2 O d 1 - 22 0.325715 2 O pz 41 -0.317725 3 H pz - 9 -0.313625 1 H pz 24 -0.309220 2 O d -1 - 29 0.179755 2 O d -1 19 0.172011 2 O pz - 38 0.105873 3 H pz 6 0.104976 1 H pz - - Vector 38 Occ=0.000000D+00 E= 3.187382D+00 Symmetry=a' - MO Center= -1.2D-01, -8.7D-03, -8.2D-16, r^2= 7.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.956449 2 O d 2 12 0.628814 2 O s - 23 0.570652 2 O d -2 32 -0.544610 2 O d 2 - 25 -0.446374 2 O d 0 7 0.330626 1 H px - 28 -0.325766 2 O d -2 39 0.305610 3 H px - 13 0.284156 2 O s 34 -0.234332 3 H s - - Vector 39 Occ=0.000000D+00 E= 3.199407D+00 Symmetry=a" - MO Center= -7.8D-02, 3.1D-03, 3.1D-16, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.163633 2 O d -1 29 -0.698366 2 O d -1 - 9 0.342215 1 H pz 41 -0.337306 3 H pz - 26 0.312188 2 O d 1 31 -0.187877 2 O d 1 - 6 -0.126155 1 H pz 38 0.123486 3 H pz - - Vector 40 Occ=0.000000D+00 E= 3.496627D+00 Symmetry=a' - MO Center= 1.8D-03, 2.4D-02, 1.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 3.624515 2 O s 13 1.699422 2 O s - 17 1.449822 2 O px 2 -1.379502 1 H s - 34 -1.384993 3 H s 1 -1.261058 1 H s - 33 -1.267009 3 H s 25 -1.098931 2 O d 0 - 5 0.812866 1 H py 36 0.648578 3 H px - - Vector 41 Occ=0.000000D+00 E= 3.761397D+00 Symmetry=a' - MO Center= -3.2D-02, 1.7D-02, -1.5D-16, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 2.444171 1 H s 34 -2.420564 3 H s - 18 -2.309643 2 O py 1 1.481036 1 H s - 33 -1.459388 3 H s 23 -1.136977 2 O d -2 - 8 -0.812194 1 H py 5 -0.806155 1 H py - 36 0.738493 3 H px 39 0.730756 3 H px - - - center of mass - -------------- - x = -0.09332758 y = 0.01998696 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.006417031671 0.471943656804 0.000000000000 - 0.471943656804 2.443360322625 0.000000000000 - 0.000000000000 0.000000000000 6.449777354297 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.687229 0.327584 0.327584 0.032060 - 1 0 1 0 0.188959 -0.137954 -0.137954 0.464868 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - - 2 2 0 0 -4.735085 -3.473996 -3.473996 2.212907 - 2 1 1 0 -0.326723 0.099075 0.099075 -0.524872 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -3.523332 -3.752154 -3.752154 3.980976 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -5.862969 -2.931485 -2.931485 0.000000 - - - Parallel integral file used 7 records with 0 large values - - Line search: - step= 1.00 grad=-3.5D-04 hess= 1.5D-04 energy= -76.433114 mode=downhill - new step= 1.19 predicted energy= -76.433119 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 2 - -------- - - - Geometry "geometry" -> "g0" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 H 1.0000 0.26221046 0.88413537 0.00000000 - 2 O 8.0000 -0.11210623 -0.00669144 0.00000000 - 3 H 1.0000 0.66689060 -0.58076563 0.00000000 - - Atomic Mass - ----------- - - H 1.007825 - O 15.994910 - - - Effective nuclear repulsion energy (a.u.) 9.1042023767 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0609459751 0.4721257214 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 3 - - Symmetry unique atoms - - 1 2 3 - - - NWChem DFT Module - ----------------- - - - H2O - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - H aug-cc-pVDZ 5 9 3s2p - O aug-cc-pVDZ 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 30 - a" 11 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 41 - number of shells: 19 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - S12g Method XC Functional - Slater Exchange Functional 1.038 local - S12g(GGA-part) Exchange Functional 1.000 non-local - Perdew 1991 LDA Correlation Functional 1.000 local - PerdewBurkeErnz. Correlation Functional 1.000 non-local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - H 0.35 45 12.0 434 - O 0.60 49 9.0 434 - Grid pruning is: on - Number of quadrature shells: 139 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - Dispersion Parameters - --------------------- - - DFT-D3 Model - s6 scale factor : 1.000000000000 - s8 scale factor : 0.844325150000 - sr6 scale factor : 1.177559540000 - sr8 scale factor : 1.000000000000 - vdW contrib : -0.000004565873 - + s8 scale factor : -0.000004139579 + sr6 scale factor : Loading old vectors from job with title : @@ -3466,11 +2094,10 @@ H2O Time after variat. SCF: 1.0 Time prior to 1st pass: 1.0 - Local filesystem for scratch_dir Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 590462 + Max. records in memory = 4 Max. records in file = 57352 No. of bits per label = 8 No. of bits per value = 64 @@ -3479,36 +2106,37 @@ H2O File balance: exchanges= 0 moved= 0 time= 0.0 - Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 3148880 + Max. records in memory = 9 Max. recs in file = 305860 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.86 25863986 - Stack Space remaining (MW): 26.21 26214036 + Heap Space remaining (MW): 12.73 12732400 + Stack Space remaining (MW): 13.11 13106836 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4331145323 -8.55D+01 1.81D-04 3.49D-05 1.1 - d= 0,ls=0.0,diis 2 -76.4331192019 -4.67D-06 2.32D-05 1.74D-06 1.1 - d= 0,ls=0.0,diis 3 -76.4331192129 -1.10D-08 1.64D-05 1.70D-06 1.1 - d= 0,ls=0.0,diis 4 -76.4331193436 -1.31D-07 5.26D-06 2.85D-07 1.2 + d= 0,ls=0.0,diis 1 -76.4317316113 -8.55D+01 2.97D-03 1.07D-02 1.1 + d= 0,ls=0.0,diis 2 -76.4328054568 -1.07D-03 7.40D-04 1.01D-03 1.2 + d= 0,ls=0.0,diis 3 -76.4327736882 3.18D-05 4.08D-04 1.45D-03 1.2 + d= 0,ls=0.0,diis 4 -76.4329054521 -1.32D-04 8.98D-05 5.03D-05 1.2 + d= 0,ls=0.0,diis 5 -76.4329106100 -5.16D-06 9.00D-06 3.27D-07 1.2 + d= 0,ls=0.0,diis 6 -76.4329106476 -3.76D-08 9.91D-07 7.29D-09 1.3 - Total DFT energy = -76.433119343616 - One electron energy = -122.754384665659 - Coulomb energy = 46.519303542256 - Exchange-Corr. energy = -9.302236030994 - Nuclear repulsion energy = 9.104202376654 + Total DFT energy = -76.432910647585 + One electron energy = -122.678307340574 + Coulomb energy = 46.477950704859 + Exchange-Corr. energy = -9.297925365486 + Nuclear repulsion energy = 9.065375493195 - Dispersion correction = -0.000004565873 + Dispersion correction = -0.000004139579 - Numeric. integr. density = 10.000001339057 + Numeric. integr. density = 9.999998866176 - Total iterative time = 0.1s + Total iterative time = 0.2s @@ -3524,408 +2152,409 @@ File balance: exchanges= 0 moved= 0 time= 0.0 DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.878421D+01 Symmetry=a' - MO Center= -1.1D-01, -6.7D-03, -7.6D-21, r^2= 1.5D-02 + Vector 1 Occ=2.000000D+00 E=-1.878593D+01 Symmetry=a' + MO Center= -1.3D-01, -1.0D-02, -7.3D-21, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.004553 2 O s + 10 1.004548 2 O s - Vector 2 Occ=2.000000D+00 E=-9.418332D-01 Symmetry=a' - MO Center= 8.4D-02, 4.8D-02, 2.0D-16, r^2= 4.9D-01 + Vector 2 Occ=2.000000D+00 E=-9.417310D-01 Symmetry=a' + MO Center= 7.6D-02, 4.6D-02, 9.5D-32, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.449524 2 O s 12 0.358575 2 O s - 1 0.217610 1 H s 33 0.216589 3 H s - 14 0.111556 2 O px 13 0.076473 2 O s - 5 -0.042720 1 H py 34 -0.036605 3 H s - 2 -0.036302 1 H s 15 0.031054 2 O py + 11 0.449313 2 O s 12 0.360506 2 O s + 1 0.217601 1 H s 33 0.215943 3 H s + 14 0.113658 2 O px 13 0.077310 2 O s + 5 -0.042494 1 H py 34 -0.037465 3 H s + 2 -0.037004 1 H s 15 0.031786 2 O py - Vector 3 Occ=2.000000D+00 E=-4.856245D-01 Symmetry=a' - MO Center= 9.7D-02, 5.0D-02, -7.7D-17, r^2= 7.8D-01 + Vector 3 Occ=2.000000D+00 E=-4.788205D-01 Symmetry=a' + MO Center= 8.9D-02, 4.8D-02, -8.1D-17, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.496024 2 O py 1 0.368069 1 H s - 33 -0.367834 3 H s 18 0.137802 2 O py - 14 -0.136492 2 O px 2 0.126630 1 H s - 34 -0.126495 3 H s 36 0.038853 3 H px - 28 -0.038630 2 O d -2 17 -0.038042 2 O px + 15 0.497328 2 O py 1 0.363861 1 H s + 33 -0.363447 3 H s 18 0.146396 2 O py + 14 -0.136531 2 O px 2 0.125571 1 H s + 34 -0.125347 3 H s 17 -0.040398 2 O px + 36 0.039227 3 H px 28 -0.037297 2 O d -2 - Vector 4 Occ=2.000000D+00 E=-3.483977D-01 Symmetry=a' - MO Center= -1.7D-01, -2.2D-02, 9.4D-16, r^2= 7.6D-01 + Vector 4 Occ=2.000000D+00 E=-3.533958D-01 Symmetry=a' + MO Center= -1.8D-01, -2.4D-02, -1.5D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.528121 2 O px 12 -0.340509 2 O s - 17 0.273269 2 O px 1 0.215968 1 H s - 33 0.216137 3 H s 11 -0.175174 2 O s - 15 0.145444 2 O py 13 -0.106814 2 O s - 18 0.075173 2 O py 2 0.074269 1 H s + 14 0.524123 2 O px 12 -0.345655 2 O s + 17 0.266857 2 O px 1 0.220273 1 H s + 33 0.220584 3 H s 11 -0.179069 2 O s + 15 0.144084 2 O py 13 -0.107511 2 O s + 2 0.075034 1 H s 34 0.075327 3 H s - Vector 5 Occ=2.000000D+00 E=-2.663148D-01 Symmetry=a" - MO Center= -6.7D-02, 5.6D-03, -9.9D-16, r^2= 7.3D-01 + Vector 5 Occ=2.000000D+00 E=-2.664013D-01 Symmetry=a" + MO Center= -8.0D-02, 2.5D-03, 1.3D-15, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.631683 2 O pz 19 0.415083 2 O pz - 22 0.099204 2 O pz 6 0.028452 1 H pz - 38 0.028394 3 H pz 9 0.027582 1 H pz - 41 0.027559 3 H pz + 16 0.631895 2 O pz 19 0.415192 2 O pz + 22 0.099038 2 O pz 6 0.028284 1 H pz + 38 0.028189 3 H pz 9 0.027693 1 H pz + 41 0.027656 3 H pz - Vector 6 Occ=0.000000D+00 E=-3.684142D-02 Symmetry=a' - MO Center= 7.2D-01, 2.2D-01, -2.4D-15, r^2= 6.5D+00 + Vector 6 Occ=0.000000D+00 E=-3.772640D-02 Symmetry=a' + MO Center= 7.4D-01, 2.2D-01, -2.4D-16, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.476120 3 H s 3 0.473385 1 H s - 12 -0.272359 2 O s 13 -0.268299 2 O s - 34 0.230638 3 H s 2 0.229202 1 H s - 14 -0.164329 2 O px 17 -0.141653 2 O px - 11 -0.139386 2 O s 33 0.070925 3 H s + 35 0.471627 3 H s 3 0.467091 1 H s + 12 -0.268457 2 O s 13 -0.255881 2 O s + 34 0.228293 3 H s 2 0.225824 1 H s + 14 -0.169857 2 O px 17 -0.145602 2 O px + 11 -0.138743 2 O s 33 0.070654 3 H s - Vector 7 Occ=0.000000D+00 E= 1.805044D-02 Symmetry=a' - MO Center= 7.0D-01, 2.2D-01, 7.4D-16, r^2= 1.1D+01 + Vector 7 Occ=0.000000D+00 E= 1.796174D-02 Symmetry=a' + MO Center= 7.1D-01, 2.3D-01, -8.9D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.206734 1 H s 35 -2.204110 3 H s - 2 0.393018 1 H s 34 -0.392472 3 H s - 21 -0.381975 2 O py 15 -0.190990 2 O py - 18 -0.179148 2 O py 20 0.105407 2 O px - 14 0.052799 2 O px 17 0.049434 2 O px + 3 2.227236 1 H s 35 -2.222853 3 H s + 2 0.395628 1 H s 34 -0.394702 3 H s + 21 -0.378808 2 O py 15 -0.194573 2 O py + 18 -0.182001 2 O py 20 0.104491 2 O px + 14 0.053842 2 O px 17 0.050199 2 O px - Vector 8 Occ=0.000000D+00 E= 8.996880D-02 Symmetry=a' - MO Center= -3.6D-01, -8.4D-02, 8.1D-16, r^2= 9.5D+00 + Vector 8 Occ=0.000000D+00 E= 8.930809D-02 Symmetry=a' + MO Center= -3.3D-01, -8.1D-02, 2.7D-15, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.037697 2 O s 20 1.309807 2 O px - 2 -0.999568 1 H s 34 -0.994596 3 H s - 35 -0.804792 3 H s 3 -0.795752 1 H s - 21 0.361277 2 O py 8 0.312186 1 H py - 39 0.267955 3 H px 14 -0.251542 2 O px + 13 3.019612 2 O s 20 1.294150 2 O px + 2 -0.983522 1 H s 34 -0.974657 3 H s + 35 -0.816784 3 H s 3 -0.800657 1 H s + 21 0.356950 2 O py 8 0.306859 1 H py + 39 0.286226 3 H px 14 -0.253873 2 O px - Vector 9 Occ=0.000000D+00 E= 1.060643D-01 Symmetry=a" - MO Center= -2.4D-01, -4.3D-02, -6.2D-15, r^2= 5.9D+00 + Vector 9 Occ=0.000000D+00 E= 1.063205D-01 Symmetry=a" + MO Center= -2.5D-01, -4.5D-02, -3.8D-15, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.268325 2 O pz 19 -0.281498 2 O pz - 16 -0.252826 2 O pz 9 -0.139198 1 H pz - 41 -0.138229 3 H pz 31 -0.031561 2 O d 1 + 22 1.258822 2 O pz 19 -0.286140 2 O pz + 16 -0.253430 2 O pz 9 -0.130958 1 H pz + 41 -0.129364 3 H pz 31 -0.031161 2 O d 1 - Vector 10 Occ=0.000000D+00 E= 1.172428D-01 Symmetry=a' - MO Center= 3.6D-01, 1.0D-01, -4.5D-15, r^2= 7.8D+00 + Vector 10 Occ=0.000000D+00 E= 1.177856D-01 Symmetry=a' + MO Center= 3.1D-01, 7.6D-02, 3.7D-15, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.153401 2 O s 20 -0.869044 2 O px - 35 -0.619321 3 H s 3 -0.578874 1 H s - 34 0.338316 3 H s 2 0.335166 1 H s - 8 0.332075 1 H py 39 0.310628 3 H px - 12 -0.269513 2 O s 21 -0.245363 2 O py + 13 1.128754 2 O s 20 -0.888923 2 O px + 35 -0.628584 3 H s 3 -0.548758 1 H s + 34 0.352292 3 H s 2 0.344484 1 H s + 8 0.317578 1 H py 39 0.314165 3 H px + 12 -0.276073 2 O s 21 -0.254827 2 O py - Vector 11 Occ=0.000000D+00 E= 1.316206D-01 Symmetry=a' - MO Center= 7.1D-01, 2.5D-01, 8.4D-16, r^2= 8.1D+00 + Vector 11 Occ=0.000000D+00 E= 1.294797D-01 Symmetry=a' + MO Center= 6.8D-01, 2.6D-01, 2.6D-17, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.283645 1 H s 35 -2.266465 3 H s - 21 -0.817429 2 O py 39 0.583210 3 H px - 8 -0.554286 1 H py 7 -0.358916 1 H px - 15 0.339793 2 O py 40 -0.286753 3 H py - 20 0.229189 2 O px 2 0.212605 1 H s + 3 2.185833 1 H s 35 -2.153095 3 H s + 21 -0.643756 2 O py 39 0.562225 3 H px + 8 -0.537762 1 H py 7 -0.354306 1 H px + 15 0.339240 2 O py 40 -0.270584 3 H py + 20 0.186801 2 O px 1 -0.184618 1 H s - Vector 12 Occ=0.000000D+00 E= 1.648560D-01 Symmetry=a' - MO Center= -4.7D-01, -1.1D-01, 6.8D-18, r^2= 8.0D+00 + Vector 12 Occ=0.000000D+00 E= 1.639361D-01 Symmetry=a' + MO Center= -4.5D-01, -1.0D-01, 6.7D-16, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.677578 2 O py 2 -2.192551 1 H s - 34 2.198974 3 H s 3 -2.184563 1 H s - 35 2.187245 3 H s 20 -0.740905 2 O px - 18 0.253092 2 O py 8 0.226929 1 H py - 40 0.184257 3 H py 1 -0.171648 1 H s + 21 2.685031 2 O py 3 -2.317362 1 H s + 35 2.320848 3 H s 2 -2.200095 1 H s + 34 2.208328 3 H s 20 -0.743898 2 O px + 8 0.274535 1 H py 18 0.237367 2 O py + 40 0.206771 3 H py 39 -0.196050 3 H px - Vector 13 Occ=0.000000D+00 E= 2.058839D-01 Symmetry=a' - MO Center= 1.6D-01, 6.8D-02, 9.1D-15, r^2= 5.0D+00 + Vector 13 Occ=0.000000D+00 E= 2.091408D-01 Symmetry=a' + MO Center= 1.8D-01, 7.5D-02, -1.7D-15, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.726122 2 O s 2 -2.254793 1 H s - 34 -2.248259 3 H s 20 0.592227 2 O px - 7 0.558001 1 H px 3 -0.428240 1 H s - 35 -0.428525 3 H s 39 0.417783 3 H px - 40 0.393187 3 H py 17 0.217630 2 O px + 13 4.592939 2 O s 2 -2.216689 1 H s + 34 -2.207090 3 H s 20 0.601900 2 O px + 7 0.577623 1 H px 40 0.432515 3 H py + 39 0.418719 3 H px 3 -0.403759 1 H s + 35 -0.404567 3 H s 17 0.210701 2 O px - Vector 14 Occ=0.000000D+00 E= 2.580382D-01 Symmetry=a" - MO Center= 4.9D-01, 1.6D-01, -1.6D-15, r^2= 3.8D+00 + Vector 14 Occ=0.000000D+00 E= 2.592984D-01 Symmetry=a" + MO Center= 5.0D-01, 1.6D-01, 2.2D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.090027 1 H pz 41 -1.094684 3 H pz - 29 -0.069058 2 O d -1 24 0.034525 2 O d -1 + 41 -1.107489 3 H pz 9 1.098551 1 H pz + 29 -0.066110 2 O d -1 24 0.034067 2 O d -1 - Vector 15 Occ=0.000000D+00 E= 2.691858D-01 Symmetry=a' - MO Center= 9.6D-03, 2.7D-02, 4.3D-15, r^2= 5.2D+00 + Vector 15 Occ=0.000000D+00 E= 2.635439D-01 Symmetry=a' + MO Center= -1.4D-02, 2.0D-02, -3.3D-15, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.637567 2 O s 2 -2.326759 1 H s - 34 -2.319405 3 H s 20 1.917860 2 O px - 7 -0.700173 1 H px 17 0.640202 2 O px - 40 -0.553953 3 H py 21 0.531367 2 O py - 39 -0.484427 3 H px 3 -0.388658 1 H s + 13 4.755421 2 O s 2 -2.368969 1 H s + 34 -2.356669 3 H s 20 1.934545 2 O px + 7 -0.645044 1 H px 17 0.637089 2 O px + 21 0.537134 2 O py 40 -0.528218 3 H py + 39 -0.435486 3 H px 3 -0.406481 1 H s - Vector 16 Occ=0.000000D+00 E= 2.981097D-01 Symmetry=a" - MO Center= 3.0D-01, 1.1D-01, 3.5D-16, r^2= 4.4D+00 + Vector 16 Occ=0.000000D+00 E= 2.935286D-01 Symmetry=a" + MO Center= 3.0D-01, 1.1D-01, 4.7D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.280740 2 O pz 9 1.164845 1 H pz - 41 1.158448 3 H pz 19 -0.556870 2 O pz - 16 -0.165427 2 O pz + 22 -1.262173 2 O pz 9 1.147976 1 H pz + 41 1.135996 3 H pz 19 -0.545360 2 O pz + 16 -0.161891 2 O pz 31 0.027294 2 O d 1 - Vector 17 Occ=0.000000D+00 E= 4.214112D-01 Symmetry=a' - MO Center= 3.9D-01, 1.3D-01, 3.2D-18, r^2= 5.4D+00 + Vector 17 Occ=0.000000D+00 E= 4.234420D-01 Symmetry=a' + MO Center= 3.9D-01, 1.3D-01, -3.3D-17, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.226469 2 O py 40 -2.153758 3 H py - 7 1.694446 1 H px 8 -1.500141 1 H py - 3 -1.074936 1 H s 35 1.074729 3 H s - 39 -0.684883 3 H px 20 -0.614636 2 O px - 2 0.527654 1 H s 34 -0.529057 3 H s + 40 -2.217030 3 H py 21 2.155051 2 O py + 7 1.728227 1 H px 8 -1.556217 1 H py + 3 -1.057299 1 H s 35 1.057100 3 H s + 2 0.729132 1 H s 34 -0.731002 3 H s + 39 -0.685300 3 H px 20 -0.594950 2 O px - Vector 18 Occ=0.000000D+00 E= 4.754834D-01 Symmetry=a' - MO Center= 6.6D-01, 1.7D-01, 7.2D-17, r^2= 5.0D+00 + Vector 18 Occ=0.000000D+00 E= 4.730394D-01 Symmetry=a' + MO Center= 6.7D-01, 1.5D-01, -2.1D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.041469 2 O s 34 -2.751221 3 H s - 2 -2.611508 1 H s 12 2.378318 2 O s - 8 1.495884 1 H py 39 1.465254 3 H px - 40 -0.962160 3 H py 7 0.751117 1 H px - 35 -0.614877 3 H s 3 -0.580699 1 H s + 13 4.994811 2 O s 34 -2.757982 3 H s + 2 -2.538828 1 H s 12 2.358695 2 O s + 39 1.501426 3 H px 8 1.453662 1 H py + 40 -0.948630 3 H py 7 0.781530 1 H px + 35 -0.623402 3 H s 3 -0.570022 1 H s - Vector 19 Occ=0.000000D+00 E= 4.955123D-01 Symmetry=a' - MO Center= 5.2D-01, 2.0D-01, -1.9D-16, r^2= 4.9D+00 + Vector 19 Occ=0.000000D+00 E= 4.939837D-01 Symmetry=a' + MO Center= 5.3D-01, 2.2D-01, -1.5D-17, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.263413 1 H s 34 -6.169800 3 H s - 8 -3.243105 1 H py 40 -2.464184 3 H py - 39 2.113121 3 H px 21 -1.503917 2 O py - 3 1.353600 1 H s 35 -1.335643 3 H s - 18 -1.194282 2 O py 7 -0.573283 1 H px + 2 6.220410 1 H s 34 -6.070962 3 H s + 8 -3.258858 1 H py 40 -2.454860 3 H py + 39 2.108730 3 H px 21 -1.388362 2 O py + 3 1.330776 1 H s 35 -1.301938 3 H s + 18 -1.152315 2 O py 7 -0.590122 1 H px - Vector 20 Occ=0.000000D+00 E= 5.875976D-01 Symmetry=a' - MO Center= 3.3D-02, 3.2D-02, -1.9D-19, r^2= 4.0D+00 + Vector 20 Occ=0.000000D+00 E= 5.823185D-01 Symmetry=a' + MO Center= 2.1D-02, 2.8D-02, -1.3D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.149960 1 H s 34 -6.169071 3 H s - 21 -2.196174 2 O py 8 -1.812229 1 H py - 40 -1.499230 3 H py 39 1.041737 3 H px - 18 -0.944698 2 O py 3 0.794026 1 H s - 35 -0.796268 3 H s 20 0.608878 2 O px + 2 6.546794 1 H s 34 -6.574280 3 H s + 21 -2.215679 2 O py 8 -2.003975 1 H py + 40 -1.647465 3 H py 39 1.177700 3 H px + 18 -0.984446 2 O py 3 0.825021 1 H s + 35 -0.828371 3 H s 20 0.615549 2 O px - Vector 21 Occ=0.000000D+00 E= 7.037779D-01 Symmetry=a' - MO Center= 2.7D-01, 9.8D-02, -1.5D-15, r^2= 3.1D+00 + Vector 21 Occ=0.000000D+00 E= 7.105130D-01 Symmetry=a' + MO Center= 2.4D-01, 9.1D-02, -9.0D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.979856 2 O s 2 -3.982581 1 H s - 34 -3.986109 3 H s 20 1.436949 2 O px - 12 1.304400 2 O s 30 -0.608479 2 O d 0 - 1 0.563618 1 H s 33 0.562809 3 H s - 39 0.531978 3 H px 8 0.437096 1 H py + 13 5.942599 2 O s 2 -3.957582 1 H s + 34 -3.965337 3 H s 20 1.504547 2 O px + 12 1.279934 2 O s 30 -0.636102 2 O d 0 + 1 0.560811 1 H s 33 0.559739 3 H s + 39 0.516202 3 H px 8 0.416646 1 H py - Vector 22 Occ=0.000000D+00 E= 8.691481D-01 Symmetry=a" - MO Center= -4.0D-01, -8.5D-02, 1.1D-15, r^2= 2.0D+00 + Vector 22 Occ=0.000000D+00 E= 8.720670D-01 Symmetry=a" + MO Center= -4.1D-01, -8.8D-02, -1.8D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.040813 2 O d 1 22 -0.797974 2 O pz - 9 0.588404 1 H pz 41 0.588341 3 H pz - 29 -0.286505 2 O d -1 16 -0.253235 2 O pz - 19 0.075870 2 O pz + 31 1.043459 2 O d 1 22 -0.799048 2 O pz + 9 0.589224 1 H pz 41 0.589308 3 H pz + 29 -0.286562 2 O d -1 16 -0.252169 2 O pz + 19 0.079639 2 O pz 38 -0.025445 3 H pz + 6 -0.025313 1 H pz - Vector 23 Occ=0.000000D+00 E= 8.807244D-01 Symmetry=a' - MO Center= -3.9D-01, -8.3D-02, -2.9D-15, r^2= 2.1D+00 + Vector 23 Occ=0.000000D+00 E= 8.843115D-01 Symmetry=a' + MO Center= -3.4D-01, -7.1D-02, 3.1D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.106896 2 O s 32 -0.818501 2 O d 2 - 2 -0.761257 1 H s 34 -0.763171 3 H s - 7 0.702558 1 H px 39 0.684143 3 H px - 12 0.623522 2 O s 30 0.534959 2 O d 0 - 20 -0.503040 2 O px 28 -0.488168 2 O d -2 + 13 1.111411 2 O s 32 -0.869245 2 O d 2 + 34 -0.751656 3 H s 2 -0.745916 1 H s + 7 0.714133 1 H px 39 0.667838 3 H px + 12 0.565389 2 O s 28 -0.517871 2 O d -2 + 20 -0.474396 2 O px 30 0.450663 2 O d 0 - Vector 24 Occ=0.000000D+00 E= 9.143085D-01 Symmetry=a" - MO Center= 3.6D-02, 3.3D-02, 7.1D-16, r^2= 2.1D+00 + Vector 24 Occ=0.000000D+00 E= 9.139047D-01 Symmetry=a" + MO Center= 2.5D-02, 2.9D-02, -8.9D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.160472 2 O d -1 9 -0.784966 1 H pz - 41 0.784570 3 H pz 31 0.319666 2 O d 1 - 38 -0.052545 3 H pz 6 0.052241 1 H pz + 29 1.158136 2 O d -1 9 -0.786393 1 H pz + 41 0.785573 3 H pz 31 0.318444 2 O d 1 + 38 -0.051921 3 H pz 6 0.051435 1 H pz - Vector 25 Occ=0.000000D+00 E= 1.014805D+00 Symmetry=a' - MO Center= 1.4D-01, 6.4D-02, 8.5D-16, r^2= 2.1D+00 + Vector 25 Occ=0.000000D+00 E= 1.001801D+00 Symmetry=a' + MO Center= 7.9D-02, 4.8D-02, -1.4D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.565917 2 O s 2 -2.552142 1 H s - 34 -2.546840 3 H s 12 1.498079 2 O s - 17 1.189041 2 O px 20 0.763454 2 O px - 8 0.742526 1 H py 40 -0.689959 3 H py - 32 0.599100 2 O d 2 14 -0.538802 2 O px + 13 3.616055 2 O s 2 -2.582497 1 H s + 34 -2.572414 3 H s 12 1.544986 2 O s + 17 1.204856 2 O px 8 0.758888 1 H py + 20 0.715423 2 O px 40 -0.654194 3 H py + 14 -0.542361 2 O px 30 0.541049 2 O d 0 - Vector 26 Occ=0.000000D+00 E= 1.144453D+00 Symmetry=a" - MO Center= 2.2D-01, 8.5D-02, 5.7D-16, r^2= 1.6D+00 + Vector 26 Occ=0.000000D+00 E= 1.139517D+00 Symmetry=a" + MO Center= 2.1D-01, 8.3D-02, 3.4D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.617033 2 O pz 16 -0.945581 2 O pz - 9 -0.635255 1 H pz 41 -0.632626 3 H pz - 31 -0.429228 2 O d 1 22 0.169743 2 O pz - 29 0.119980 2 O d -1 + 19 1.599067 2 O pz 16 -0.945111 2 O pz + 9 -0.618780 1 H pz 41 -0.614465 3 H pz + 31 -0.424733 2 O d 1 22 0.151206 2 O pz + 29 0.119694 2 O d -1 - Vector 27 Occ=0.000000D+00 E= 1.175185D+00 Symmetry=a' - MO Center= -2.5D-01, -5.0D-02, -6.5D-16, r^2= 2.1D+00 + Vector 27 Occ=0.000000D+00 E= 1.169033D+00 Symmetry=a' + MO Center= -2.7D-01, -5.6D-02, -1.5D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.762328 1 H s 34 -4.741747 3 H s - 18 -1.947689 2 O py 8 -1.639600 1 H py - 39 1.499148 3 H px 21 -1.079655 2 O py - 40 -1.012867 3 H py 7 -0.766559 1 H px - 28 0.678890 2 O d -2 15 0.574246 2 O py + 2 4.740650 1 H s 34 -4.707146 3 H s + 18 -1.903385 2 O py 8 -1.662904 1 H py + 39 1.481007 3 H px 40 -1.049508 3 H py + 21 -0.963232 2 O py 7 -0.732364 1 H px + 28 0.678050 2 O d -2 15 0.575108 2 O py - Vector 28 Occ=0.000000D+00 E= 1.261368D+00 Symmetry=a' - MO Center= -2.3D-01, -3.6D-02, -1.5D-17, r^2= 1.8D+00 + Vector 28 Occ=0.000000D+00 E= 1.262520D+00 Symmetry=a' + MO Center= -2.3D-01, -3.3D-02, 1.4D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.591799 2 O s 17 1.532497 2 O px - 1 -0.868922 1 H s 33 -0.863455 3 H s - 30 -0.769132 2 O d 0 14 -0.632658 2 O px - 11 0.516400 2 O s 12 -0.426419 2 O s - 18 0.410321 2 O py 34 -0.410340 3 H s + 13 1.590825 2 O s 17 1.526281 2 O px + 1 -0.869000 1 H s 33 -0.860129 3 H s + 30 -0.765941 2 O d 0 14 -0.628377 2 O px + 11 0.523379 2 O s 12 -0.433768 2 O s + 34 -0.425060 3 H s 18 0.402606 2 O py - Vector 29 Occ=0.000000D+00 E= 1.679291D+00 Symmetry=a' - MO Center= 3.0D-01, 1.1D-01, -5.6D-16, r^2= 1.8D+00 + Vector 29 Occ=0.000000D+00 E= 1.680692D+00 Symmetry=a' + MO Center= 3.0D-01, 1.0D-01, -5.4D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.047888 2 O py 2 -0.875387 1 H s - 34 0.874133 3 H s 18 0.785652 2 O py - 7 0.769679 1 H px 4 -0.758797 1 H px - 37 0.647970 3 H py 39 -0.575630 3 H px - 28 0.566202 2 O d -2 40 -0.536825 3 H py + 2 1.132226 1 H s 34 -1.129031 3 H s + 21 -1.083338 2 O py 18 -0.966994 2 O py + 7 -0.824632 1 H px 4 0.731700 1 H px + 39 0.680869 3 H px 37 -0.632324 3 H py + 28 -0.587812 2 O d -2 3 0.528539 1 H s - Vector 30 Occ=0.000000D+00 E= 1.692263D+00 Symmetry=a" - MO Center= 2.6D-01, 9.1D-02, 4.5D-16, r^2= 1.5D+00 + Vector 30 Occ=0.000000D+00 E= 1.682704D+00 Symmetry=a" + MO Center= 2.8D-01, 9.2D-02, 1.3D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -0.943783 3 H pz 6 0.936406 1 H pz - 29 -0.836983 2 O d -1 31 -0.233065 2 O d 1 - 41 0.099447 3 H pz 9 -0.097676 1 H pz - 24 0.070891 2 O d -1 + 38 -0.936514 3 H pz 6 0.926200 1 H pz + 29 -0.803063 2 O d -1 31 -0.224489 2 O d 1 + 41 0.115951 3 H pz 9 -0.113415 1 H pz + 24 0.070358 2 O d -1 - Vector 31 Occ=0.000000D+00 E= 1.791076D+00 Symmetry=a" - MO Center= 4.0D-01, 1.4D-01, -6.4D-16, r^2= 1.4D+00 + Vector 31 Occ=0.000000D+00 E= 1.796856D+00 Symmetry=a" + MO Center= 4.0D-01, 1.4D-01, 2.2D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.993621 1 H pz 38 0.985012 3 H pz - 19 -0.791149 2 O pz 31 0.685021 2 O d 1 - 29 -0.193554 2 O d -1 22 0.178407 2 O pz - 41 -0.087631 3 H pz 9 -0.087126 1 H pz - 26 -0.061678 2 O d 1 + 6 0.999889 1 H pz 38 0.987625 3 H pz + 19 -0.805428 2 O pz 31 0.714695 2 O d 1 + 29 -0.203534 2 O d -1 22 0.166936 2 O pz + 41 -0.075965 3 H pz 9 -0.075072 1 H pz + 26 -0.062761 2 O d 1 - Vector 32 Occ=0.000000D+00 E= 2.046274D+00 Symmetry=a' - MO Center= 2.1D-01, 7.8D-02, 5.4D-16, r^2= 1.6D+00 + Vector 32 Occ=0.000000D+00 E= 2.010003D+00 Symmetry=a' + MO Center= 2.0D-01, 7.5D-02, -1.9D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.778240 2 O s 13 1.375651 2 O s - 32 -1.251335 2 O d 2 34 -1.126402 3 H s - 2 -1.089789 1 H s 4 1.066670 1 H px - 37 0.878657 3 H py 28 -0.753588 2 O d -2 - 36 0.715070 3 H px 11 -0.698195 2 O s + 12 1.909384 2 O s 13 1.501903 2 O s + 34 -1.241127 3 H s 2 -1.210299 1 H s + 32 -1.210558 2 O d 2 4 1.017826 1 H px + 37 0.882204 3 H py 11 -0.786556 2 O s + 28 -0.728604 2 O d -2 36 0.655319 3 H px - Vector 33 Occ=0.000000D+00 E= 2.063552D+00 Symmetry=a' - MO Center= 3.6D-01, 1.1D-01, 7.3D-17, r^2= 1.4D+00 + Vector 33 Occ=0.000000D+00 E= 2.060065D+00 Symmetry=a' + MO Center= 3.8D-01, 1.1D-01, -1.5D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.285417 1 H s 34 -2.279757 3 H s - 18 -1.589942 2 O py 8 -1.243213 1 H py - 40 -0.960703 3 H py 15 0.865744 2 O py - 39 0.831198 3 H px 5 0.765131 1 H py - 37 0.627470 3 H py 1 0.508386 1 H s + 2 2.139555 1 H s 34 -2.136757 3 H s + 18 -1.413385 2 O py 8 -1.206539 1 H py + 40 -0.945309 3 H py 15 0.836375 2 O py + 5 0.795360 1 H py 39 0.798822 3 H px + 37 0.665967 3 H py 36 -0.460568 3 H px - Vector 34 Occ=0.000000D+00 E= 2.202513D+00 Symmetry=a' - MO Center= 4.0D-01, 1.5D-01, 3.4D-17, r^2= 1.4D+00 + Vector 34 Occ=0.000000D+00 E= 2.197017D+00 Symmetry=a' + MO Center= 4.1D-01, 1.6D-01, -2.8D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.741531 2 O s 11 -1.506130 2 O s - 13 1.146304 2 O s 2 -0.850740 1 H s - 34 -0.757774 3 H s 36 -0.724053 3 H px - 8 0.679270 1 H py 10 -0.662584 2 O s - 5 -0.623742 1 H py 39 0.585678 3 H px + 12 -1.520528 2 O s 11 1.423366 2 O s + 13 -0.934049 2 O s 36 0.773535 3 H px + 2 0.714817 1 H s 8 -0.638674 1 H py + 10 0.621518 2 O s 5 0.611289 1 H py + 34 0.567294 3 H s 4 0.545284 1 H px - Vector 35 Occ=0.000000D+00 E= 2.334114D+00 Symmetry=a' - MO Center= 2.1D-01, 8.3D-02, 1.4D-16, r^2= 1.7D+00 + Vector 35 Occ=0.000000D+00 E= 2.329525D+00 Symmetry=a' + MO Center= 2.0D-01, 8.1D-02, 3.4D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.670927 1 H s 34 -4.668732 3 H s - 18 -3.778907 2 O py 1 2.196264 1 H s - 33 -2.192395 3 H s 28 -1.740816 2 O d -2 - 8 -1.531802 1 H py 21 -1.199513 2 O py - 40 -1.177785 3 H py 17 1.043866 2 O px + 2 4.802426 1 H s 34 -4.795809 3 H s + 18 -3.770494 2 O py 1 2.184394 1 H s + 33 -2.178209 3 H s 28 -1.760532 2 O d -2 + 8 -1.595124 1 H py 40 -1.219770 3 H py + 21 -1.182222 2 O py 39 1.083829 3 H px - Vector 36 Occ=0.000000D+00 E= 2.585810D+00 Symmetry=a' - MO Center= 1.3D-01, 6.0D-02, 2.6D-16, r^2= 1.7D+00 + Vector 36 Occ=0.000000D+00 E= 2.607401D+00 Symmetry=a' + MO Center= 1.2D-01, 5.7D-02, 1.2D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 5.738030 2 O s 13 4.548980 2 O s - 2 -3.283351 1 H s 34 -3.285694 3 H s - 17 2.335615 2 O px 1 -1.640931 1 H s - 33 -1.641446 3 H s 11 -1.476475 2 O s - 30 -1.012154 2 O d 0 5 0.912428 1 H py + 12 5.710769 2 O s 13 4.506057 2 O s + 2 -3.238605 1 H s 34 -3.241957 3 H s + 17 2.429454 2 O px 1 -1.666310 1 H s + 33 -1.666912 3 H s 11 -1.500403 2 O s + 30 -1.044952 2 O d 0 5 0.904755 1 H py - Vector 37 Occ=0.000000D+00 E= 3.175556D+00 Symmetry=a" - MO Center= -1.2D-01, -1.0D-02, 6.3D-16, r^2= 7.6D-01 + Vector 37 Occ=0.000000D+00 E= 3.176961D+00 Symmetry=a" + MO Center= -1.4D-01, -1.3D-02, 7.6D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.152396 2 O d 1 31 -0.670972 2 O d 1 - 22 0.325901 2 O pz 41 -0.317659 3 H pz - 9 -0.314027 1 H pz 24 -0.310119 2 O d -1 - 29 0.180175 2 O d -1 19 0.172204 2 O pz - 38 0.106018 3 H pz 6 0.105229 1 H pz + 26 1.154813 2 O d 1 31 -0.675732 2 O d 1 + 22 0.324467 2 O pz 41 -0.318027 3 H pz + 9 -0.311040 1 H pz 24 -0.303707 2 O d -1 + 29 0.177073 2 O d -1 19 0.170867 2 O pz + 38 0.105031 3 H pz 6 0.103451 1 H pz - Vector 38 Occ=0.000000D+00 E= 3.187236D+00 Symmetry=a' - MO Center= -1.2D-01, -8.5D-03, -8.2D-16, r^2= 7.8D-01 + Vector 38 Occ=0.000000D+00 E= 3.187687D+00 Symmetry=a' + MO Center= -1.3D-01, -9.7D-03, -1.1D-15, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.950647 2 O d 2 12 0.633430 2 O s - 23 0.567255 2 O d -2 32 -0.541467 2 O d 2 - 25 -0.462080 2 O d 0 7 0.330501 1 H px - 28 -0.323833 2 O d -2 39 0.306486 3 H px - 13 0.274194 2 O s 20 -0.236468 2 O px + 27 0.984966 2 O d 2 12 0.597129 2 O s + 23 0.587339 2 O d -2 32 -0.560615 2 O d 2 + 25 -0.357717 2 O d 0 13 0.336705 2 O s + 28 -0.335703 2 O d -2 7 0.330104 1 H px + 39 0.299326 3 H px 34 -0.262882 3 H s - Vector 39 Occ=0.000000D+00 E= 3.199709D+00 Symmetry=a" - MO Center= -7.6D-02, 3.7D-03, 2.2D-16, r^2= 7.6D-01 + Vector 39 Occ=0.000000D+00 E= 3.197797D+00 Symmetry=a" + MO Center= -9.0D-02, 2.5D-04, 3.5D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.163539 2 O d -1 29 -0.697987 2 O d -1 - 9 0.341977 1 H pz 41 -0.337604 3 H pz - 26 0.313163 2 O d 1 31 -0.188325 2 O d 1 - 6 -0.126693 1 H pz 38 0.124294 3 H pz + 24 1.164315 2 O d -1 29 -0.700328 2 O d -1 + 9 0.343703 1 H pz 41 -0.335579 3 H pz + 26 0.306282 2 O d 1 31 -0.185016 2 O d 1 + 6 -0.123453 1 H pz 38 0.119235 3 H pz - Vector 40 Occ=0.000000D+00 E= 3.499668D+00 Symmetry=a' - MO Center= 4.8D-03, 2.4D-02, 1.5D-16, r^2= 8.8D-01 + Vector 40 Occ=0.000000D+00 E= 3.482545D+00 Symmetry=a' + MO Center= -1.4D-02, 1.9D-02, 1.6D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.618647 2 O s 13 1.697916 2 O s - 17 1.440771 2 O px 2 -1.378847 1 H s - 34 -1.384207 3 H s 1 -1.260722 1 H s - 33 -1.266299 3 H s 25 -1.093897 2 O d 0 - 5 0.814600 1 H py 36 0.650013 3 H px + 12 3.664268 2 O s 13 1.715440 2 O s + 17 1.500934 2 O px 2 -1.388452 1 H s + 34 -1.393855 3 H s 33 -1.273766 3 H s + 1 -1.266130 1 H s 25 -1.123262 2 O d 0 + 5 0.804478 1 H py 11 -0.640993 2 O s - Vector 41 Occ=0.000000D+00 E= 3.762096D+00 Symmetry=a' - MO Center= -3.0D-02, 1.7D-02, -1.5D-16, r^2= 8.9D-01 + Vector 41 Occ=0.000000D+00 E= 3.756617D+00 Symmetry=a' + MO Center= -4.0D-02, 1.5D-02, -1.5D-16, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.454124 1 H s 34 -2.432576 3 H s - 18 -2.324142 2 O py 1 1.486720 1 H s - 33 -1.466952 3 H s 23 -1.136661 2 O d -2 - 8 -0.814236 1 H py 5 -0.808336 1 H py - 36 0.735605 3 H px 39 0.734545 3 H px + 2 2.387924 1 H s 34 -2.353378 3 H s + 18 -2.227937 2 O py 1 1.448161 1 H s + 33 -1.416557 3 H s 23 -1.138615 2 O d -2 + 8 -0.799660 1 H py 5 -0.793711 1 H py + 36 0.752330 3 H px 39 0.708733 3 H px center of mass -------------- - x = -0.08989379 y = 0.02084977 z = 0.00000000 + x = -0.11165539 y = 0.01539046 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.021960613815 0.482960670461 0.000000000000 - 0.482960670461 2.420398467742 0.000000000000 - 0.000000000000 0.000000000000 6.442359081557 + 3.921382131445 0.411984638816 0.000000000000 + 0.411984638816 2.568072821830 0.000000000000 + 0.000000000000 0.000000000000 6.489454953275 Multipole analysis of the density --------------------------------- @@ -3934,19 +2563,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.684807 0.311931 0.311931 0.060946 - 1 0 1 0 0.188363 -0.141881 -0.141881 0.472126 + 1 1 0 0 0.699969 0.411043 0.411043 -0.122116 + 1 0 1 0 0.192157 -0.117022 -0.117022 0.426201 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 2 0 0 -4.739028 -3.465902 -3.465902 2.192776 - 2 1 1 0 -0.331300 0.101245 0.101245 -0.533790 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -3.512175 -3.754709 -3.754709 3.997243 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -5.862311 -2.931156 -2.931156 0.000000 + 2 2 0 0 -4.714104 -3.519597 -3.519597 2.325091 + 2 1 1 0 -0.302016 0.086728 0.086728 -0.475472 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.583857 -3.738061 -3.738061 3.892265 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -5.866525 -2.933262 -2.933262 0.000000 - Parallel integral file used 7 records with 0 large values + Parallel integral file used 6 records with 0 large values General Information @@ -3960,7 +2589,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 + Maximum number of iterations: 30 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-06 @@ -3982,7 +2611,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - H 0.35 45 12.0 434 + H 0.35 45 11.0 434 O 0.60 49 9.0 434 Grid pruning is: on Number of quadrature shells: 139 @@ -4000,7 +2629,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters + dE off: 2 iters 30 iters 30 iters Screening Tolerance Information @@ -4031,22 +2660,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 H 0.495506 1.670774 0.000000 -0.000154 -0.000121 0.000000 - 2 O -0.211850 -0.012645 0.000000 -0.000787 0.000933 0.000000 - 3 H 1.260240 -1.097488 0.000000 0.000941 -0.000812 0.000000 + 1 H 0.513887 1.653962 0.000000 0.004565 0.000768 0.000000 + 2 O -0.238002 -0.019206 0.000000 -0.010715 -0.001147 0.000000 + 3 H 1.268011 -1.074116 0.000000 0.006150 0.000379 0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.05 | + | CPU | 0.00 | 0.10 | ---------------------------------------- - | WALL | 0.00 | 0.05 | + | WALL | 0.00 | 0.10 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -76.43311934 -2.1D-04 0.00124 0.00072 0.01464 0.02622 1.3 +@ 1 -76.43291065 -1.3D-02 0.00482 0.00382 0.07118 0.15783 1.4 @@ -4058,9 +2687,1383 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch r2 2 1 0.96627 -0.00017 - 2 Stretch r3 3 2 0.96768 0.00124 - 3 Bend a3 3 2 1 103.59633 0.00009 + 1 Stretch r2 2 1 0.97069 0.00257 + 2 Stretch r3 3 2 0.97301 0.00482 + 3 Bend a3 3 2 1 100.81169 -0.00374 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + H2O + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H aug-cc-pVDZ 5 9 3s2p + O aug-cc-pVDZ 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 30 + a" 11 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 41 + number of shells: 19 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + S12g Method XC Functional + Slater Exchange Functional 1.038 local + S12g(GGA-part) Exchange Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + H 0.35 45 11.0 434 + O 0.60 49 9.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + Dispersion Parameters + --------------------- + + DFT-D3 Model + s8 scale factor : 1.000000000000 + sr6 scale factor : 0.844325150000 + sr8 scale factor : 1.177559540000 + vdW contrib : 1.000000000000 + + + DFT-D3 Model + s8 scale factor : -0.000004497969 + sr6 scale factor : + + Loading old vectors from job with title : + +H2O + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a" 10 a' + 11 a' 12 a' 13 a' 14 a" 15 a' + + Time after variat. SCF: 1.5 + Time prior to 1st pass: 1.5 + + Integral file = ./dft_bsse.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 4 Max. records in file = 57352 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.814D+04 #integrals = 1.947D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./dft_bsse.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = 305860 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.73 12732400 + Stack Space remaining (MW): 13.11 13106836 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4329743175 -8.55D+01 9.67D-04 9.92D-04 1.6 + d= 0,ls=0.0,diis 2 -76.4331067544 -1.32D-04 1.27D-04 5.15D-05 1.6 + d= 0,ls=0.0,diis 3 -76.4331069536 -1.99D-07 8.97D-05 5.17D-05 1.6 + d= 0,ls=0.0,diis 4 -76.4331109591 -4.01D-06 2.84D-05 8.28D-06 1.7 + d= 0,ls=0.0,diis 5 -76.4331117515 -7.92D-07 7.72D-07 2.93D-09 1.7 + + + Total DFT energy = -76.433111751454 + One electron energy = -122.740822584086 + Coulomb energy = 46.511374458270 + Exchange-Corr. energy = -9.301394622803 + Nuclear repulsion energy = 9.097735495134 + + Dispersion correction = -0.000004497969 + + Numeric. integr. density = 9.999999078776 + + Total iterative time = 0.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 4.0 4.0 + a" 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.878449D+01 Symmetry=a' + MO Center= -1.1D-01, -7.2D-03, -7.4D-21, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.004552 2 O s + + Vector 2 Occ=2.000000D+00 E=-9.418008D-01 Symmetry=a' + MO Center= 8.3D-02, 4.8D-02, -1.1D-16, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.449496 2 O s 12 0.358905 2 O s + 1 0.217574 1 H s 33 0.216467 3 H s + 14 0.111889 2 O px 13 0.076588 2 O s + 5 -0.042686 1 H py 34 -0.036725 3 H s + 2 -0.036401 1 H s 15 0.031168 2 O py + + Vector 3 Occ=2.000000D+00 E=-4.845426D-01 Symmetry=a' + MO Center= 9.6D-02, 5.0D-02, -7.4D-17, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.496215 2 O py 1 0.367405 1 H s + 33 -0.367147 3 H s 18 0.139164 2 O py + 14 -0.136506 2 O px 2 0.126460 1 H s + 34 -0.126312 3 H s 36 0.038921 3 H px + 17 -0.038417 2 O px 28 -0.038428 2 O d -2 + + Vector 4 Occ=2.000000D+00 E=-3.491839D-01 Symmetry=a' + MO Center= -1.7D-01, -2.2D-02, 5.8D-31, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.527488 2 O px 12 -0.341328 2 O s + 17 0.272256 2 O px 1 0.216653 1 H s + 33 0.216839 3 H s 11 -0.175795 2 O s + 15 0.145237 2 O py 13 -0.106947 2 O s + 18 0.074870 2 O py 2 0.074415 1 H s + + Vector 5 Occ=2.000000D+00 E=-2.663252D-01 Symmetry=a" + MO Center= -6.9D-02, 5.1D-03, 2.2D-15, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.631718 2 O pz 19 0.415102 2 O pz + 22 0.099179 2 O pz 6 0.028422 1 H pz + 38 0.028359 3 H pz 9 0.027600 1 H pz + 41 0.027575 3 H pz + + Vector 6 Occ=0.000000D+00 E=-3.697985D-02 Symmetry=a' + MO Center= 7.2D-01, 2.2D-01, 3.2D-15, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.475379 3 H s 3 0.472428 1 H s + 12 -0.271739 2 O s 13 -0.266294 2 O s + 34 0.230228 3 H s 2 0.228665 1 H s + 14 -0.165204 2 O px 17 -0.142282 2 O px + 11 -0.139284 2 O s 33 0.070873 3 H s + + Vector 7 Occ=0.000000D+00 E= 1.803545D-02 Symmetry=a' + MO Center= 7.0D-01, 2.2D-01, -1.4D-15, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.209700 1 H s 35 -2.206857 3 H s + 2 0.393363 1 H s 34 -0.392768 3 H s + 21 -0.381441 2 O py 15 -0.191569 2 O py + 18 -0.179603 2 O py 20 0.105254 2 O px + 14 0.052967 2 O px 17 0.049558 2 O px + + Vector 8 Occ=0.000000D+00 E= 8.986808D-02 Symmetry=a' + MO Center= -3.6D-01, -8.3D-02, 5.7D-17, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.035073 2 O s 20 1.307473 2 O px + 2 -0.997100 1 H s 34 -0.991649 3 H s + 35 -0.806573 3 H s 3 -0.796671 1 H s + 21 0.360627 2 O py 8 0.311407 1 H py + 39 0.270874 3 H px 14 -0.251902 2 O px + + Vector 9 Occ=0.000000D+00 E= 1.061063D-01 Symmetry=a" + MO Center= -2.4D-01, -4.3D-02, -4.0D-15, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.266815 2 O pz 19 -0.282242 2 O pz + 16 -0.252922 2 O pz 9 -0.137877 1 H pz + 41 -0.136831 3 H pz 31 -0.031504 2 O d 1 + + Vector 10 Occ=0.000000D+00 E= 1.173322D-01 Symmetry=a' + MO Center= 3.5D-01, 1.0D-01, -6.3D-16, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.149749 2 O s 20 -0.872176 2 O px + 35 -0.619969 3 H s 3 -0.575095 1 H s + 34 0.340407 3 H s 2 0.336743 1 H s + 8 0.330000 1 H py 39 0.311011 3 H px + 12 -0.270584 2 O s 21 -0.246697 2 O py + + Vector 11 Occ=0.000000D+00 E= 1.312883D-01 Symmetry=a' + MO Center= 7.1D-01, 2.5D-01, 6.0D-17, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.266989 1 H s 35 -2.248005 3 H s + 21 -0.788410 2 O py 39 0.580253 3 H px + 8 -0.551589 1 H py 7 -0.358234 1 H px + 15 0.339815 2 O py 40 -0.284280 3 H py + 20 0.221741 2 O px 2 0.189968 1 H s + + Vector 12 Occ=0.000000D+00 E= 1.646868D-01 Symmetry=a' + MO Center= -4.7D-01, -1.1D-01, -1.4D-17, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.679874 2 O py 3 -2.206876 1 H s + 35 2.209678 3 H s 2 -2.194106 1 H s + 34 2.200783 3 H s 20 -0.741654 2 O px + 18 0.250660 2 O py 8 0.234845 1 H py + 40 0.187965 3 H py 1 -0.170347 1 H s + + Vector 13 Occ=0.000000D+00 E= 2.063865D-01 Symmetry=a' + MO Center= 1.6D-01, 6.9D-02, -7.3D-16, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.706332 2 O s 2 -2.249306 1 H s + 34 -2.242362 3 H s 20 0.594274 2 O px + 7 0.561094 1 H px 3 -0.424496 1 H s + 35 -0.424839 3 H s 39 0.417964 3 H px + 40 0.399246 3 H py 17 0.216727 2 O px + + Vector 14 Occ=0.000000D+00 E= 2.582322D-01 Symmetry=a" + MO Center= 5.0D-01, 1.6D-01, 1.1D-15, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.091377 1 H pz 41 -1.096519 3 H pz + 29 -0.068581 2 O d -1 24 0.034453 2 O d -1 + + Vector 15 Occ=0.000000D+00 E= 2.682777D-01 Symmetry=a' + MO Center= 5.9D-03, 2.6D-02, 1.5D-15, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.655300 2 O s 2 -2.332973 1 H s + 34 -2.325006 3 H s 20 1.920343 2 O px + 7 -0.691609 1 H px 17 0.639621 2 O px + 40 -0.550084 3 H py 21 0.532194 2 O py + 39 -0.476742 3 H px 3 -0.391334 1 H s + + Vector 16 Occ=0.000000D+00 E= 2.973736D-01 Symmetry=a" + MO Center= 3.0D-01, 1.1D-01, -6.5D-16, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.277750 2 O pz 9 1.162029 1 H pz + 41 1.154984 3 H pz 19 -0.555020 2 O pz + 16 -0.164856 2 O pz + + Vector 17 Occ=0.000000D+00 E= 4.217334D-01 Symmetry=a' + MO Center= 3.9D-01, 1.3D-01, 7.2D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.214981 2 O py 40 -2.163537 3 H py + 7 1.699579 1 H px 8 -1.508779 1 H py + 3 -1.071841 1 H s 35 1.071626 3 H s + 39 -0.684866 3 H px 20 -0.611465 2 O px + 2 0.558717 1 H s 34 -0.560212 3 H s + + Vector 18 Occ=0.000000D+00 E= 4.751008D-01 Symmetry=a' + MO Center= 6.6D-01, 1.7D-01, -1.0D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 5.034347 2 O s 34 -2.751325 3 H s + 2 -2.601316 1 H s 12 2.375253 2 O s + 8 1.490003 1 H py 39 1.470645 3 H px + 40 -0.959454 3 H py 7 0.756117 1 H px + 35 -0.615975 3 H s 3 -0.579276 1 H s + + Vector 19 Occ=0.000000D+00 E= 4.952658D-01 Symmetry=a' + MO Center= 5.2D-01, 2.0D-01, 4.5D-16, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 6.254250 1 H s 34 -6.153381 3 H s + 8 -3.244877 1 H py 40 -2.462352 3 H py + 39 2.113063 3 H px 21 -1.485439 2 O py + 3 1.349869 1 H s 35 -1.330504 3 H s + 18 -1.187709 2 O py 7 -0.576184 1 H px + + Vector 20 Occ=0.000000D+00 E= 5.867222D-01 Symmetry=a' + MO Center= 3.1D-02, 3.2D-02, -9.6D-17, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 6.211823 1 H s 34 -6.232050 3 H s + 21 -2.199688 2 O py 8 -1.842513 1 H py + 40 -1.522503 3 H py 39 1.063162 3 H px + 18 -0.951306 2 O py 3 0.799102 1 H s + 35 -0.801490 3 H s 20 0.610015 2 O px + + Vector 21 Occ=0.000000D+00 E= 7.048845D-01 Symmetry=a' + MO Center= 2.6D-01, 9.7D-02, 3.4D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 5.973920 2 O s 2 -3.978757 1 H s + 34 -3.982836 3 H s 20 1.447697 2 O px + 12 1.300346 2 O s 30 -0.612905 2 O d 0 + 1 0.563338 1 H s 33 0.562494 3 H s + 39 0.529485 3 H px 8 0.433761 1 H py + + Vector 22 Occ=0.000000D+00 E= 8.696334D-01 Symmetry=a" + MO Center= -4.0D-01, -8.5D-02, -5.3D-14, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.041232 2 O d 1 22 -0.798213 2 O pz + 9 0.588566 1 H pz 41 0.588520 3 H pz + 29 -0.286535 2 O d -1 16 -0.253130 2 O pz + 19 0.076547 2 O pz + + Vector 23 Occ=0.000000D+00 E= 8.813527D-01 Symmetry=a' + MO Center= -3.8D-01, -8.1D-02, 5.1D-14, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.110377 2 O s 32 -0.826309 2 O d 2 + 2 -0.760972 1 H s 34 -0.763284 3 H s + 7 0.704840 1 H px 39 0.682497 3 H px + 12 0.616243 2 O s 30 0.522893 2 O d 0 + 20 -0.498678 2 O px 28 -0.492752 2 O d -2 + + Vector 24 Occ=0.000000D+00 E= 9.142440D-01 Symmetry=a" + MO Center= 3.5D-02, 3.2D-02, 5.5D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.160084 2 O d -1 9 -0.785128 1 H pz + 41 0.784676 3 H pz 31 0.319486 2 O d 1 + 38 -0.052457 3 H pz 6 0.052129 1 H pz + + Vector 25 Occ=0.000000D+00 E= 1.012559D+00 Symmetry=a' + MO Center= 1.3D-01, 6.1D-02, 1.9D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.571178 2 O s 2 -2.555366 1 H s + 34 -2.549495 3 H s 12 1.504678 2 O s + 17 1.190770 2 O px 20 0.756072 2 O px + 8 0.745117 1 H py 40 -0.684776 3 H py + 32 0.589472 2 O d 2 14 -0.539107 2 O px + + Vector 26 Occ=0.000000D+00 E= 1.143666D+00 Symmetry=a" + MO Center= 2.1D-01, 8.4D-02, 2.0D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.614104 2 O pz 16 -0.945493 2 O pz + 9 -0.632633 1 H pz 41 -0.629788 3 H pz + 31 -0.428608 2 O d 1 22 0.166836 2 O pz + 29 0.119930 2 O d -1 + + Vector 27 Occ=0.000000D+00 E= 1.174226D+00 Symmetry=a' + MO Center= -2.6D-01, -5.1D-02, -3.1D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 4.757967 1 H s 34 -4.735687 3 H s + 18 -1.940867 2 O py 8 -1.643305 1 H py + 39 1.496384 3 H px 21 -1.060815 2 O py + 40 -1.018662 3 H py 7 -0.761224 1 H px + 28 0.678698 2 O d -2 15 0.574404 2 O py + + Vector 28 Occ=0.000000D+00 E= 1.261516D+00 Symmetry=a' + MO Center= -2.3D-01, -3.6D-02, -4.8D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.593594 2 O s 17 1.531954 2 O px + 1 -0.868824 1 H s 33 -0.862916 3 H s + 30 -0.768669 2 O d 0 14 -0.632141 2 O px + 11 0.517470 2 O s 12 -0.426979 2 O s + 34 -0.413475 3 H s 18 0.409355 2 O py + + Vector 29 Occ=0.000000D+00 E= 1.679493D+00 Symmetry=a' + MO Center= 3.0D-01, 1.1D-01, -5.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.054170 2 O py 2 -0.916384 1 H s + 34 0.914906 3 H s 18 0.815037 2 O py + 7 0.778476 1 H px 4 -0.754635 1 H px + 37 0.645809 3 H py 39 -0.592354 3 H px + 28 0.569511 2 O d -2 40 -0.525927 3 H py + + Vector 30 Occ=0.000000D+00 E= 1.690642D+00 Symmetry=a" + MO Center= 2.6D-01, 9.1D-02, 5.7D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 -0.942518 3 H pz 6 0.934769 1 H pz + 29 -0.831526 2 O d -1 31 -0.231655 2 O d 1 + 41 0.102086 3 H pz 9 -0.100213 1 H pz + 24 0.070807 2 O d -1 + + Vector 31 Occ=0.000000D+00 E= 1.792039D+00 Symmetry=a" + MO Center= 4.0D-01, 1.4D-01, 8.4D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.994565 1 H pz 38 0.985491 3 H pz + 19 -0.793531 2 O pz 31 0.689779 2 O d 1 + 29 -0.195099 2 O d -1 22 0.176508 2 O pz + 41 -0.085686 3 H pz 9 -0.085129 1 H pz + 26 -0.061856 2 O d 1 + + Vector 32 Occ=0.000000D+00 E= 2.040740D+00 Symmetry=a' + MO Center= 2.1D-01, 7.8D-02, 5.8D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.805528 2 O s 13 1.401079 2 O s + 32 -1.244701 2 O d 2 34 -1.147768 3 H s + 2 -1.113513 1 H s 4 1.058574 1 H px + 37 0.879543 3 H py 28 -0.749327 2 O d -2 + 11 -0.715742 2 O s 36 0.705072 3 H px + + Vector 33 Occ=0.000000D+00 E= 2.062847D+00 Symmetry=a' + MO Center= 3.7D-01, 1.1D-01, -4.5D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 2.262138 1 H s 34 -2.257555 3 H s + 18 -1.562198 2 O py 8 -1.237551 1 H py + 40 -0.958136 3 H py 15 0.861432 2 O py + 39 0.826622 3 H px 5 0.769914 1 H py + 37 0.633917 3 H py 1 0.492198 1 H s + + Vector 34 Occ=0.000000D+00 E= 2.201548D+00 Symmetry=a' + MO Center= 4.0D-01, 1.5D-01, -3.8D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.704125 2 O s 11 -1.492171 2 O s + 13 1.110862 2 O s 2 -0.827117 1 H s + 36 -0.733448 3 H px 34 -0.727047 3 H s + 8 0.672151 1 H py 10 -0.655651 2 O s + 5 -0.621069 1 H py 39 0.577798 3 H px + + Vector 35 Occ=0.000000D+00 E= 2.333403D+00 Symmetry=a' + MO Center= 2.1D-01, 8.2D-02, -1.1D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 4.691780 1 H s 34 -4.689020 3 H s + 18 -3.778711 2 O py 1 2.194943 1 H s + 33 -2.190752 3 H s 28 -1.744439 2 O d -2 + 8 -1.542100 1 H py 21 -1.197056 2 O py + 40 -1.184515 3 H py 17 1.043824 2 O px + + Vector 36 Occ=0.000000D+00 E= 2.589326D+00 Symmetry=a' + MO Center= 1.3D-01, 6.0D-02, 7.7D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.733414 2 O s 13 4.542383 2 O s + 2 -3.276415 1 H s 34 -3.278945 3 H s + 17 2.351000 2 O px 1 -1.644776 1 H s + 33 -1.645328 3 H s 11 -1.480121 2 O s + 30 -1.017383 2 O d 0 5 0.911641 1 H py + + Vector 37 Occ=0.000000D+00 E= 3.175798D+00 Symmetry=a" + MO Center= -1.3D-01, -1.1D-02, 7.1D-16, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.152719 2 O d 1 31 -0.671706 2 O d 1 + 22 0.325705 2 O pz 41 -0.317685 3 H pz + 9 -0.313650 1 H pz 24 -0.309352 2 O d -1 + 29 0.179842 2 O d -1 19 0.172011 2 O pz + 38 0.105848 3 H pz 6 0.104965 1 H pz + + Vector 38 Occ=0.000000D+00 E= 3.187376D+00 Symmetry=a' + MO Center= -1.2D-01, -8.7D-03, -8.1D-16, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.956478 2 O d 2 12 0.628695 2 O s + 23 0.570681 2 O d -2 32 -0.544677 2 O d 2 + 25 -0.446277 2 O d 0 7 0.330613 1 H px + 28 -0.325800 2 O d -2 39 0.305587 3 H px + 13 0.284133 2 O s 34 -0.234263 3 H s + + Vector 39 Occ=0.000000D+00 E= 3.199398D+00 Symmetry=a" + MO Center= -7.8D-02, 3.1D-03, 2.7D-16, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.163594 2 O d -1 29 -0.698358 2 O d -1 + 9 0.342162 1 H pz 41 -0.337332 3 H pz + 26 0.312320 2 O d 1 31 -0.187952 2 O d 1 + 6 -0.126109 1 H pz 38 0.123484 3 H pz + + Vector 40 Occ=0.000000D+00 E= 3.496575D+00 Symmetry=a' + MO Center= 1.8D-03, 2.4D-02, 1.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.624270 2 O s 13 1.699245 2 O s + 17 1.449769 2 O px 2 -1.379429 1 H s + 34 -1.384826 3 H s 1 -1.260970 1 H s + 33 -1.266822 3 H s 25 -1.098959 2 O d 0 + 5 0.812884 1 H py 36 0.648487 3 H px + + Vector 41 Occ=0.000000D+00 E= 3.761336D+00 Symmetry=a' + MO Center= -3.2D-02, 1.7D-02, -1.5D-16, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 2.443560 1 H s 34 -2.420339 3 H s + 18 -2.309318 2 O py 1 1.480649 1 H s + 33 -1.459356 3 H s 23 -1.136981 2 O d -2 + 8 -0.812029 1 H py 5 -0.806033 1 H py + 36 0.738563 3 H px 39 0.730691 3 H px + + + center of mass + -------------- + x = -0.09336450 y = 0.01996243 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.006581650030 0.471833549950 0.000000000000 + 0.471833549950 2.443619448760 0.000000000000 + 0.000000000000 0.000000000000 6.450201098790 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.687244 0.327747 0.327747 0.031750 + 1 0 1 0 0.188974 -0.137844 -0.137844 0.464661 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.735095 -3.474116 -3.474116 2.213137 + 2 1 1 0 -0.326702 0.099044 0.099044 -0.524790 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -3.523374 -3.752245 -3.752245 3.981115 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -5.863021 -2.931511 -2.931511 0.000000 + + + Parallel integral file used 6 records with 0 large values + + Line search: + step= 1.00 grad=-3.5D-04 hess= 1.5D-04 energy= -76.433112 mode=downhill + new step= 1.19 predicted energy= -76.433117 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "g0" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 H 1.0000 0.26222067 0.88416186 0.00000000 + 2 O 8.0000 -0.11212738 -0.00670843 0.00000000 + 3 H 1.0000 0.66690154 -0.58077513 0.00000000 + + Atomic Mass + ----------- + + H 1.007825 + O 15.994910 + + + Effective nuclear repulsion energy (a.u.) 9.1038608296 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0606661809 0.4719009646 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + + NWChem DFT Module + ----------------- + + + H2O + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H aug-cc-pVDZ 5 9 3s2p + O aug-cc-pVDZ 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 30 + a" 11 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 41 + number of shells: 19 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + S12g Method XC Functional + Slater Exchange Functional 1.038 local + S12g(GGA-part) Exchange Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + H 0.35 45 11.0 434 + O 0.60 49 9.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + Dispersion Parameters + --------------------- + + DFT-D3 Model + s8 scale factor : 1.000000000000 + sr6 scale factor : 0.844325150000 + sr8 scale factor : 1.177559540000 + vdW contrib : 1.000000000000 + + + DFT-D3 Model + s8 scale factor : -0.000004566775 + sr6 scale factor : + + Loading old vectors from job with title : + +H2O + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a" 10 a' + 11 a' 12 a' 13 a' 14 a" 15 a' + + Time after variat. SCF: 1.7 + Time prior to 1st pass: 1.7 + + Integral file = ./dft_bsse.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 4 Max. records in file = 57352 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.814D+04 #integrals = 1.947D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./dft_bsse.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = 305860 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.73 12732400 + Stack Space remaining (MW): 13.11 13106836 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4331123487 -8.55D+01 1.81D-04 3.49D-05 1.8 + d= 0,ls=0.0,diis 2 -76.4331170287 -4.68D-06 2.32D-05 1.73D-06 1.8 + d= 0,ls=0.0,diis 3 -76.4331170401 -1.14D-08 1.63D-05 1.70D-06 1.9 + d= 0,ls=0.0,diis 4 -76.4331171701 -1.30D-07 5.27D-06 2.86D-07 1.9 + + + Total DFT energy = -76.433117170146 + One electron energy = -122.753771251431 + Coulomb energy = 46.518996087256 + Exchange-Corr. energy = -9.302198268806 + Nuclear repulsion energy = 9.103860829611 + + Dispersion correction = -0.000004566775 + + Numeric. integr. density = 9.999999125371 + + Total iterative time = 0.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 4.0 4.0 + a" 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.878422D+01 Symmetry=a' + MO Center= -1.1D-01, -6.7D-03, -7.6D-21, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.004553 2 O s + + Vector 2 Occ=2.000000D+00 E=-9.418188D-01 Symmetry=a' + MO Center= 8.4D-02, 4.8D-02, 9.3D-32, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.449527 2 O s 12 0.358606 2 O s + 1 0.217582 1 H s 33 0.216583 3 H s + 14 0.111553 2 O px 13 0.076483 2 O s + 5 -0.042717 1 H py 34 -0.036606 3 H s + 2 -0.036310 1 H s 15 0.031048 2 O py + + Vector 3 Occ=2.000000D+00 E=-4.856075D-01 Symmetry=a' + MO Center= 9.7D-02, 5.0D-02, -8.8D-17, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.496018 2 O py 1 0.368054 1 H s + 33 -0.367824 3 H s 18 0.137824 2 O py + 14 -0.136500 2 O px 2 0.126616 1 H s + 34 -0.126484 3 H s 36 0.038854 3 H px + 28 -0.038626 2 O d -2 17 -0.038048 2 O px + + Vector 4 Occ=2.000000D+00 E=-3.483999D-01 Symmetry=a' + MO Center= -1.7D-01, -2.2D-02, -1.2D-16, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.528113 2 O px 12 -0.340500 2 O s + 17 0.273266 2 O px 1 0.215975 1 H s + 33 0.216141 3 H s 11 -0.175175 2 O s + 15 0.145448 2 O py 13 -0.106811 2 O s + 18 0.075178 2 O py 2 0.074276 1 H s + + Vector 5 Occ=2.000000D+00 E=-2.663128D-01 Symmetry=a" + MO Center= -6.7D-02, 5.6D-03, 4.2D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.631685 2 O pz 19 0.415084 2 O pz + 22 0.099206 2 O pz 6 0.028450 1 H pz + 38 0.028393 3 H pz 9 0.027581 1 H pz + 41 0.027559 3 H pz + + Vector 6 Occ=0.000000D+00 E=-3.684556D-02 Symmetry=a' + MO Center= 7.2D-01, 2.2D-01, 2.5D-15, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.476065 3 H s 3 0.473390 1 H s + 12 -0.272361 2 O s 13 -0.268263 2 O s + 34 0.230628 3 H s 2 0.229223 1 H s + 14 -0.164346 2 O px 17 -0.141666 2 O px + 11 -0.139390 2 O s 33 0.070932 3 H s + + Vector 7 Occ=0.000000D+00 E= 1.804832D-02 Symmetry=a' + MO Center= 7.0D-01, 2.2D-01, 2.3D-16, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.206564 1 H s 35 -2.203997 3 H s + 2 0.392987 1 H s 34 -0.392453 3 H s + 21 -0.381944 2 O py 15 -0.191013 2 O py + 18 -0.179159 2 O py 20 0.105398 2 O px + 14 0.052804 2 O px 17 0.049437 2 O px + + Vector 8 Occ=0.000000D+00 E= 8.996696D-02 Symmetry=a' + MO Center= -3.6D-01, -8.4D-02, 1.1D-14, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.037597 2 O s 20 1.309694 2 O px + 2 -0.999392 1 H s 34 -0.994529 3 H s + 35 -0.804743 3 H s 3 -0.795895 1 H s + 21 0.361249 2 O py 8 0.312227 1 H py + 39 0.267975 3 H px 14 -0.251549 2 O px + + Vector 9 Occ=0.000000D+00 E= 1.060648D-01 Symmetry=a" + MO Center= -2.4D-01, -4.3D-02, -7.9D-16, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.268301 2 O pz 19 -0.281513 2 O pz + 16 -0.252829 2 O pz 9 -0.139165 1 H pz + 41 -0.138218 3 H pz 31 -0.031559 2 O d 1 + + Vector 10 Occ=0.000000D+00 E= 1.172395D-01 Symmetry=a' + MO Center= 3.6D-01, 1.1D-01, -5.9D-15, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.152809 2 O s 20 -0.869246 2 O px + 35 -0.618790 3 H s 3 -0.579212 1 H s + 34 0.338529 3 H s 2 0.335447 1 H s + 8 0.332096 1 H py 39 0.310469 3 H px + 12 -0.269583 2 O s 21 -0.245298 2 O py + + Vector 11 Occ=0.000000D+00 E= 1.316099D-01 Symmetry=a' + MO Center= 7.1D-01, 2.4D-01, 2.9D-16, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.283065 1 H s 35 -2.266255 3 H s + 21 -0.816916 2 O py 39 0.583228 3 H px + 8 -0.554098 1 H py 7 -0.358818 1 H px + 15 0.339792 2 O py 40 -0.286750 3 H py + 20 0.228973 2 O px 2 0.212015 1 H s + + Vector 12 Occ=0.000000D+00 E= 1.648538D-01 Symmetry=a' + MO Center= -4.7D-01, -1.1D-01, 2.6D-18, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.677678 2 O py 2 -2.192555 1 H s + 34 2.198832 3 H s 3 -2.184899 1 H s + 35 2.187520 3 H s 20 -0.740888 2 O px + 18 0.253045 2 O py 8 0.227077 1 H py + 40 0.184298 3 H py 1 -0.171618 1 H s + + Vector 13 Occ=0.000000D+00 E= 2.058826D-01 Symmetry=a' + MO Center= 1.6D-01, 6.8D-02, -5.0D-16, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.726058 2 O s 2 -2.254650 1 H s + 34 -2.248261 3 H s 20 0.592244 2 O px + 7 0.558047 1 H px 3 -0.428254 1 H s + 35 -0.428534 3 H s 39 0.417786 3 H px + 40 0.393174 3 H py 17 0.217648 2 O px + + Vector 14 Occ=0.000000D+00 E= 2.580362D-01 Symmetry=a" + MO Center= 4.9D-01, 1.6D-01, -9.1D-16, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.090055 1 H pz 41 -1.094610 3 H pz + 29 -0.069050 2 O d -1 24 0.034524 2 O d -1 + + Vector 15 Occ=0.000000D+00 E= 2.691765D-01 Symmetry=a' + MO Center= 9.6D-03, 2.7D-02, -6.4D-15, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.637623 2 O s 2 -2.326676 1 H s + 34 -2.319483 3 H s 20 1.917884 2 O px + 7 -0.700105 1 H px 17 0.640175 2 O px + 40 -0.553943 3 H py 21 0.531327 2 O py + 39 -0.484358 3 H px 3 -0.388653 1 H s + + Vector 16 Occ=0.000000D+00 E= 2.981016D-01 Symmetry=a" + MO Center= 3.0D-01, 1.1D-01, -1.3D-15, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.280715 2 O pz 9 1.164743 1 H pz + 41 1.158486 3 H pz 19 -0.556823 2 O pz + 16 -0.165417 2 O pz + + Vector 17 Occ=0.000000D+00 E= 4.214072D-01 Symmetry=a' + MO Center= 3.9D-01, 1.3D-01, 1.6D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.226383 2 O py 40 -2.153682 3 H py + 7 1.694397 1 H px 8 -1.500003 1 H py + 3 -1.074852 1 H s 35 1.074650 3 H s + 39 -0.684921 3 H px 20 -0.614607 2 O px + 2 0.527548 1 H s 34 -0.528920 3 H s + + Vector 18 Occ=0.000000D+00 E= 4.754709D-01 Symmetry=a' + MO Center= 6.6D-01, 1.7D-01, 3.0D-17, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 5.041053 2 O s 34 -2.749385 3 H s + 2 -2.612737 1 H s 12 2.378156 2 O s + 8 1.496739 1 H py 39 1.464666 3 H px + 40 -0.961433 3 H py 7 0.751275 1 H px + 35 -0.614491 3 H s 3 -0.581059 1 H s + + Vector 19 Occ=0.000000D+00 E= 4.954980D-01 Symmetry=a' + MO Center= 5.2D-01, 2.0D-01, -1.2D-17, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 6.260927 1 H s 34 -6.169363 3 H s + 8 -3.242242 1 H py 40 -2.464138 3 H py + 39 2.113379 3 H px 21 -1.503426 2 O py + 3 1.353261 1 H s 35 -1.335695 3 H s + 18 -1.194094 2 O py 7 -0.573027 1 H px + + Vector 20 Occ=0.000000D+00 E= 5.875911D-01 Symmetry=a' + MO Center= 3.3D-02, 3.2D-02, -4.9D-17, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 6.150949 1 H s 34 -6.169629 3 H s + 21 -2.196383 2 O py 8 -1.812814 1 H py + 40 -1.499507 3 H py 39 1.042020 3 H px + 18 -0.944915 2 O py 3 0.794194 1 H s + 35 -0.796385 3 H s 20 0.608872 2 O px + + Vector 21 Occ=0.000000D+00 E= 7.037762D-01 Symmetry=a' + MO Center= 2.7D-01, 9.8D-02, -8.1D-16, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 5.980090 2 O s 2 -3.982793 1 H s + 34 -3.986244 3 H s 20 1.437062 2 O px + 12 1.304517 2 O s 30 -0.608471 2 O d 0 + 1 0.563630 1 H s 33 0.562840 3 H s + 39 0.532024 3 H px 8 0.437283 1 H py + + Vector 22 Occ=0.000000D+00 E= 8.691535D-01 Symmetry=a" + MO Center= -4.0D-01, -8.5D-02, 1.1D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.040815 2 O d 1 22 -0.797967 2 O pz + 9 0.588402 1 H pz 41 0.588340 3 H pz + 29 -0.286521 2 O d -1 16 -0.253228 2 O pz + 19 0.075879 2 O pz + + Vector 23 Occ=0.000000D+00 E= 8.807283D-01 Symmetry=a' + MO Center= -3.9D-01, -8.3D-02, -8.3D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.106710 2 O s 32 -0.818521 2 O d 2 + 2 -0.761154 1 H s 34 -0.763027 3 H s + 7 0.702544 1 H px 39 0.684113 3 H px + 12 0.623431 2 O s 30 0.534921 2 O d 0 + 20 -0.503042 2 O px 28 -0.488198 2 O d -2 + + Vector 24 Occ=0.000000D+00 E= 9.143044D-01 Symmetry=a" + MO Center= 3.6D-02, 3.3D-02, 3.6D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.160454 2 O d -1 9 -0.784931 1 H pz + 41 0.784544 3 H pz 31 0.319674 2 O d 1 + 38 -0.052549 3 H pz 6 0.052251 1 H pz + + Vector 25 Occ=0.000000D+00 E= 1.014784D+00 Symmetry=a' + MO Center= 1.4D-01, 6.4D-02, -1.2D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.565674 2 O s 2 -2.551951 1 H s + 34 -2.546764 3 H s 12 1.497996 2 O s + 17 1.188943 2 O px 20 0.763377 2 O px + 8 0.742513 1 H py 40 -0.689949 3 H py + 32 0.599055 2 O d 2 14 -0.538777 2 O px + + Vector 26 Occ=0.000000D+00 E= 1.144438D+00 Symmetry=a" + MO Center= 2.2D-01, 8.5D-02, 1.3D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.616968 2 O pz 16 -0.945580 2 O pz + 9 -0.635178 1 H pz 41 -0.632607 3 H pz + 31 -0.429205 2 O d 1 22 0.169691 2 O pz + 29 0.119939 2 O d -1 + + Vector 27 Occ=0.000000D+00 E= 1.175169D+00 Symmetry=a' + MO Center= -2.5D-01, -5.0D-02, -4.0D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 4.761620 1 H s 34 -4.741490 3 H s + 18 -1.947510 2 O py 8 -1.639498 1 H py + 39 1.499043 3 H px 21 -1.079438 2 O py + 40 -1.012842 3 H py 7 -0.766503 1 H px + 28 0.678871 2 O d -2 15 0.574226 2 O py + + Vector 28 Occ=0.000000D+00 E= 1.261357D+00 Symmetry=a' + MO Center= -2.3D-01, -3.6D-02, 3.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.592111 2 O s 17 1.532450 2 O px + 1 -0.868815 1 H s 33 -0.863468 3 H s + 30 -0.769102 2 O d 0 14 -0.632657 2 O px + 11 0.516407 2 O s 12 -0.426342 2 O s + 18 0.410587 2 O py 34 -0.409824 3 H s + + Vector 29 Occ=0.000000D+00 E= 1.679269D+00 Symmetry=a' + MO Center= 3.0D-01, 1.1D-01, -1.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.047899 2 O py 2 -0.875549 1 H s + 34 0.874322 3 H s 18 0.785760 2 O py + 7 0.769720 1 H px 4 -0.758784 1 H px + 37 0.647941 3 H py 39 -0.575718 3 H px + 28 0.566192 2 O d -2 40 -0.536767 3 H py + + Vector 30 Occ=0.000000D+00 E= 1.692238D+00 Symmetry=a" + MO Center= 2.6D-01, 9.1D-02, -1.2D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 -0.943678 3 H pz 6 0.936465 1 H pz + 29 -0.836932 2 O d -1 31 -0.233004 2 O d 1 + 41 0.099467 3 H pz 9 -0.097734 1 H pz + 24 0.070894 2 O d -1 + + Vector 31 Occ=0.000000D+00 E= 1.791062D+00 Symmetry=a" + MO Center= 4.0D-01, 1.4D-01, 1.7D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.993507 1 H pz 38 0.985089 3 H pz + 19 -0.791113 2 O pz 31 0.685035 2 O d 1 + 29 -0.193457 2 O d -1 22 0.178420 2 O pz + 41 -0.087646 3 H pz 9 -0.087152 1 H pz + 26 -0.061681 2 O d 1 + + Vector 32 Occ=0.000000D+00 E= 2.046232D+00 Symmetry=a' + MO Center= 2.1D-01, 7.8D-02, 3.8D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.778236 2 O s 13 1.375637 2 O s + 32 -1.251286 2 O d 2 34 -1.126045 3 H s + 2 -1.090161 1 H s 4 1.066570 1 H px + 37 0.878590 3 H py 28 -0.753436 2 O d -2 + 36 0.715047 3 H px 11 -0.698273 2 O s + + Vector 33 Occ=0.000000D+00 E= 2.063483D+00 Symmetry=a' + MO Center= 3.6D-01, 1.1D-01, 1.2D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 2.284821 1 H s 34 -2.279240 3 H s + 18 -1.589642 2 O py 8 -1.243161 1 H py + 40 -0.960515 3 H py 15 0.865730 2 O py + 39 0.831044 3 H px 5 0.765201 1 H py + 37 0.627542 3 H py 1 0.508173 1 H s + + Vector 34 Occ=0.000000D+00 E= 2.202437D+00 Symmetry=a' + MO Center= 4.0D-01, 1.5D-01, 2.5D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.740972 2 O s 11 -1.505890 2 O s + 13 1.145829 2 O s 2 -0.849337 1 H s + 34 -0.758454 3 H s 36 -0.724167 3 H px + 8 0.678725 1 H py 10 -0.662456 2 O s + 5 -0.623626 1 H py 39 0.585910 3 H px + + Vector 35 Occ=0.000000D+00 E= 2.334108D+00 Symmetry=a' + MO Center= 2.1D-01, 8.3D-02, 4.6D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 4.670909 1 H s 34 -4.668752 3 H s + 18 -3.779039 2 O py 1 2.196220 1 H s + 33 -2.192435 3 H s 28 -1.740912 2 O d -2 + 8 -1.531954 1 H py 21 -1.199509 2 O py + 40 -1.177782 3 H py 17 1.043878 2 O px + + Vector 36 Occ=0.000000D+00 E= 2.585829D+00 Symmetry=a' + MO Center= 1.3D-01, 6.0D-02, -5.5D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.738004 2 O s 13 4.548936 2 O s + 2 -3.283349 1 H s 34 -3.285638 3 H s + 17 2.335668 2 O px 1 -1.640875 1 H s + 33 -1.641378 3 H s 11 -1.476659 2 O s + 30 -1.012180 2 O d 0 5 0.912422 1 H py + + Vector 37 Occ=0.000000D+00 E= 3.175554D+00 Symmetry=a" + MO Center= -1.2D-01, -1.0D-02, 8.3D-16, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.152352 2 O d 1 31 -0.670958 2 O d 1 + 22 0.325890 2 O pz 41 -0.317611 3 H pz + 9 -0.314058 1 H pz 24 -0.310279 2 O d -1 + 29 0.180280 2 O d -1 19 0.172205 2 O pz + 38 0.105990 3 H pz 6 0.105218 1 H pz + + Vector 38 Occ=0.000000D+00 E= 3.187228D+00 Symmetry=a' + MO Center= -1.2D-01, -8.5D-03, -7.9D-16, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.950665 2 O d 2 12 0.633306 2 O s + 23 0.567281 2 O d -2 32 -0.541537 2 O d 2 + 25 -0.462014 2 O d 0 7 0.330486 1 H px + 28 -0.323867 2 O d -2 39 0.306463 3 H px + 13 0.274137 2 O s 20 -0.236462 2 O px + + Vector 39 Occ=0.000000D+00 E= 3.199699D+00 Symmetry=a" + MO Center= -7.6D-02, 3.6D-03, 1.6D-16, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.163491 2 O d -1 29 -0.697976 2 O d -1 + 9 0.341913 1 H pz 41 -0.337635 3 H pz + 26 0.313323 2 O d 1 31 -0.188415 2 O d 1 + 6 -0.126640 1 H pz 38 0.124293 3 H pz + + Vector 40 Occ=0.000000D+00 E= 3.499614D+00 Symmetry=a' + MO Center= 4.8D-03, 2.4D-02, 1.5D-16, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.618339 2 O s 13 1.697703 2 O s + 17 1.440679 2 O px 2 -1.378764 1 H s + 34 -1.384002 3 H s 1 -1.260620 1 H s + 33 -1.266073 3 H s 25 -1.093915 2 O d 0 + 5 0.814628 1 H py 36 0.649907 3 H px + + Vector 41 Occ=0.000000D+00 E= 3.762027D+00 Symmetry=a' + MO Center= -3.0D-02, 1.7D-02, -1.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 2.453430 1 H s 34 -2.432357 3 H s + 18 -2.323804 2 O py 1 1.486275 1 H s + 33 -1.466944 3 H s 23 -1.136666 2 O d -2 + 8 -0.814047 1 H py 5 -0.808196 1 H py + 36 0.735683 3 H px 39 0.734482 3 H px + + + center of mass + -------------- + x = -0.08992705 y = 0.02082305 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.022201993305 0.482862747374 0.000000000000 + 0.482862747374 2.420633455690 0.000000000000 + 0.000000000000 0.000000000000 6.442835448995 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.684818 0.312076 0.312076 0.060666 + 1 0 1 0 0.188380 -0.141761 -0.141761 0.471901 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 + + 2 2 0 0 -4.739051 -3.466017 -3.466017 2.192983 + 2 1 1 0 -0.331288 0.101216 0.101216 -0.533720 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.512191 -3.754824 -3.754824 3.997456 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -5.862371 -2.931186 -2.931186 0.000000 + + + Parallel integral file used 6 records with 0 large values + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 41 + number of shells: 19 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + S12g Method XC Functional + Slater Exchange Functional 1.038 local + S12g(GGA-part) Exchange Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + H 0.35 45 11.0 434 + O 0.60 49 9.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + H2O + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.495525 1.670824 0.000000 -0.000144 -0.000090 0.000000 + 2 O -0.211890 -0.012677 0.000000 -0.000796 0.000904 0.000000 + 3 H 1.260261 -1.097506 0.000000 0.000940 -0.000814 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -76.43311717 -2.1D-04 0.00124 0.00072 0.01463 0.02618 2.1 + + + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r2 2 1 0.96633 -0.00014 + 2 Stretch r3 3 2 0.96770 0.00124 + 3 Bend a3 3 2 1 103.59413 0.00009 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -4102,7 +4105,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 + Maximum number of iterations: 30 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-06 @@ -4124,7 +4127,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - H 0.35 45 12.0 434 + H 0.35 45 11.0 434 O 0.60 49 9.0 434 Grid pruning is: on Number of quadrature shells: 139 @@ -4142,7 +4145,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters + dE off: 2 iters 30 iters 30 iters Screening Tolerance Information @@ -4157,13 +4160,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------- DFT-D3 Model - s6 scale factor : 1.000000000000 - s8 scale factor : 0.844325150000 - sr6 scale factor : 1.177559540000 - sr8 scale factor : 1.000000000000 - vdW contrib : -0.000004549559 + s8 scale factor : 1.000000000000 + sr6 scale factor : 0.844325150000 + sr8 scale factor : 1.177559540000 + vdW contrib : 1.000000000000 + DFT-D3 Model + s8 scale factor : -0.000004549261 + sr6 scale factor : + Loading old vectors from job with title : H2O @@ -4182,13 +4188,12 @@ H2O 6 a' 7 a' 8 a' 9 a" 10 a' 11 a' 12 a' 13 a' 14 a" 15 a' - Time after variat. SCF: 1.3 - Time prior to 1st pass: 1.3 - Local filesystem for scratch_dir + Time after variat. SCF: 2.1 + Time prior to 1st pass: 2.1 Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 590462 + Max. records in memory = 4 Max. records in file = 57352 No. of bits per label = 8 No. of bits per value = 64 @@ -4197,33 +4202,32 @@ H2O File balance: exchanges= 0 moved= 0 time= 0.0 - Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 3148880 + Max. records in memory = 9 Max. recs in file = 305860 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.86 25863986 - Stack Space remaining (MW): 26.21 26214036 + Heap Space remaining (MW): 12.73 12732400 + Stack Space remaining (MW): 13.11 13106836 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4331204377 -8.55D+01 5.02D-05 3.14D-06 1.3 - d= 0,ls=0.0,diis 2 -76.4331207604 -3.23D-07 1.12D-05 2.71D-07 1.3 - d= 0,ls=0.0,diis 3 -76.4331207771 -1.67D-08 5.12D-06 1.36D-07 1.3 + d= 0,ls=0.0,diis 1 -76.4331182749 -8.55D+01 4.96D-05 3.04D-06 2.2 + d= 0,ls=0.0,diis 2 -76.4331185864 -3.12D-07 1.11D-05 2.61D-07 2.2 + d= 0,ls=0.0,diis 3 -76.4331186009 -1.45D-08 5.18D-06 1.47D-07 2.2 - Total DFT energy = -76.433120777115 - One electron energy = -122.758014270246 - Coulomb energy = 46.519911391870 - Exchange-Corr. energy = -9.302311106926 - Nuclear repulsion energy = 9.107297757747 + Total DFT energy = -76.433118600894 + One electron energy = -122.757734535068 + Coulomb energy = 46.519735098292 + Exchange-Corr. energy = -9.302288964740 + Nuclear repulsion energy = 9.107174349883 - Dispersion correction = -0.000004549559 + Dispersion correction = -0.000004549261 - Numeric. integr. density = 10.000001349418 + Numeric. integr. density = 9.999999115724 Total iterative time = 0.1s @@ -4241,408 +4245,408 @@ File balance: exchanges= 0 moved= 0 time= 0.0 DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.878421D+01 Symmetry=a' - MO Center= -1.1D-01, -7.1D-03, -7.6D-21, r^2= 1.5D-02 + Vector 1 Occ=2.000000D+00 E=-1.878422D+01 Symmetry=a' + MO Center= -1.1D-01, -7.1D-03, -7.5D-21, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.004553 2 O s - Vector 2 Occ=2.000000D+00 E=-9.419941D-01 Symmetry=a' - MO Center= 8.5D-02, 4.7D-02, -7.9D-18, r^2= 4.9D-01 + Vector 2 Occ=2.000000D+00 E=-9.419895D-01 Symmetry=a' + MO Center= 8.5D-02, 4.7D-02, 7.2D-18, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.449492 2 O s 12 0.358283 2 O s - 1 0.217332 1 H s 33 0.217200 3 H s - 14 0.111677 2 O px 13 0.076391 2 O s + 11 0.449492 2 O s 12 0.358293 2 O s + 1 0.217336 1 H s 33 0.217188 3 H s + 14 0.111677 2 O px 13 0.076394 2 O s 5 -0.042702 1 H py 2 -0.036402 1 H s - 34 -0.036437 3 H s 36 -0.031114 3 H px + 34 -0.036441 3 H s 36 -0.031113 3 H px - Vector 3 Occ=2.000000D+00 E=-4.857131D-01 Symmetry=a' - MO Center= 9.7D-02, 5.0D-02, -6.1D-17, r^2= 7.8D-01 + Vector 3 Occ=2.000000D+00 E=-4.857005D-01 Symmetry=a' + MO Center= 9.7D-02, 5.0D-02, -1.8D-18, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.495986 2 O py 1 0.368036 1 H s - 33 -0.368005 3 H s 18 0.137700 2 O py - 14 -0.136833 2 O px 2 0.126678 1 H s - 34 -0.126658 3 H s 28 -0.038652 2 O d -2 - 36 0.038845 3 H px 17 -0.038004 2 O px + 15 0.495988 2 O py 1 0.368030 1 H s + 33 -0.367995 3 H s 18 0.137715 2 O py + 14 -0.136828 2 O px 2 0.126675 1 H s + 34 -0.126653 3 H s 36 0.038846 3 H px + 28 -0.038650 2 O d -2 17 -0.038008 2 O px - Vector 4 Occ=2.000000D+00 E=-3.484683D-01 Symmetry=a' - MO Center= -1.7D-01, -2.2D-02, -2.4D-16, r^2= 7.6D-01 + Vector 4 Occ=2.000000D+00 E=-3.484742D-01 Symmetry=a' + MO Center= -1.7D-01, -2.2D-02, 9.2D-17, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.528068 2 O px 12 -0.340666 2 O s - 17 0.273135 2 O px 1 0.216055 1 H s - 33 0.216071 3 H s 11 -0.175223 2 O s - 15 0.145692 2 O py 13 -0.106840 2 O s - 18 0.075346 2 O py 2 0.074297 1 H s + 14 0.528062 2 O px 12 -0.340670 2 O s + 17 0.273128 2 O px 1 0.216060 1 H s + 33 0.216078 3 H s 11 -0.175228 2 O s + 15 0.145686 2 O py 13 -0.106840 2 O s + 18 0.075340 2 O py 2 0.074299 1 H s - Vector 5 Occ=2.000000D+00 E=-2.663602D-01 Symmetry=a" - MO Center= -6.7D-02, 5.2D-03, -1.2D-15, r^2= 7.3D-01 + Vector 5 Occ=2.000000D+00 E=-2.663598D-01 Symmetry=a" + MO Center= -6.7D-02, 5.2D-03, 5.0D-16, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.631690 2 O pz 19 0.415063 2 O pz + 16 0.631691 2 O pz 19 0.415063 2 O pz 22 0.099176 2 O pz 6 0.028440 1 H pz - 38 0.028432 3 H pz 9 0.027570 1 H pz + 38 0.028431 3 H pz 9 0.027571 1 H pz 41 0.027565 3 H pz - Vector 6 Occ=0.000000D+00 E=-3.680736D-02 Symmetry=a' - MO Center= 7.2D-01, 2.2D-01, -3.1D-15, r^2= 6.5D+00 + Vector 6 Occ=0.000000D+00 E=-3.680890D-02 Symmetry=a' + MO Center= 7.2D-01, 2.2D-01, 6.9D-16, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.474814 1 H s 35 0.475051 3 H s - 12 -0.272277 2 O s 13 -0.268417 2 O s - 2 0.229712 1 H s 34 0.229856 3 H s - 14 -0.163982 2 O px 17 -0.141366 2 O px - 11 -0.139334 2 O s 1 0.070306 1 H s + 3 0.474787 1 H s 35 0.475055 3 H s + 12 -0.272273 2 O s 13 -0.268391 2 O s + 2 0.229699 1 H s 34 0.229860 3 H s + 14 -0.163995 2 O px 17 -0.141376 2 O px + 11 -0.139334 2 O s 1 0.070302 1 H s - Vector 7 Occ=0.000000D+00 E= 1.807738D-02 Symmetry=a' - MO Center= 7.0D-01, 2.2D-01, 3.3D-19, r^2= 1.1D+01 + Vector 7 Occ=0.000000D+00 E= 1.807736D-02 Symmetry=a' + MO Center= 7.0D-01, 2.2D-01, -1.1D-14, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.207142 1 H s 35 -2.206871 3 H s - 2 0.392914 1 H s 34 -0.392847 3 H s - 21 -0.382074 2 O py 15 -0.190835 2 O py - 18 -0.179049 2 O py 20 0.105439 2 O px - 14 0.052679 2 O px 17 0.049416 2 O px + 3 2.207136 1 H s 35 -2.206831 3 H s + 2 0.392903 1 H s 34 -0.392827 3 H s + 21 -0.382051 2 O py 15 -0.190844 2 O py + 18 -0.179053 2 O py 20 0.105432 2 O px + 14 0.052683 2 O px 17 0.049417 2 O px - Vector 8 Occ=0.000000D+00 E= 8.998179D-02 Symmetry=a' - MO Center= -3.7D-01, -7.8D-02, -1.5D-15, r^2= 9.5D+00 + Vector 8 Occ=0.000000D+00 E= 8.998112D-02 Symmetry=a' + MO Center= -3.7D-01, -7.8D-02, 2.7D-15, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.038181 2 O s 20 1.310889 2 O px - 2 -0.998415 1 H s 34 -0.997849 3 H s - 3 -0.799301 1 H s 35 -0.800228 3 H s - 21 0.361759 2 O py 8 0.312420 1 H py - 39 0.266819 3 H px 14 -0.251205 2 O px + 13 3.038124 2 O s 20 1.310857 2 O px + 2 -0.998402 1 H s 34 -0.997770 3 H s + 3 -0.799256 1 H s 35 -0.800300 3 H s + 21 0.361747 2 O py 8 0.312408 1 H py + 39 0.266858 3 H px 14 -0.251214 2 O px - Vector 9 Occ=0.000000D+00 E= 1.060586D-01 Symmetry=a" - MO Center= -2.4D-01, -4.3D-02, 1.4D-14, r^2= 5.9D+00 + Vector 9 Occ=0.000000D+00 E= 1.060591D-01 Symmetry=a" + MO Center= -2.4D-01, -4.3D-02, -2.3D-16, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.268442 2 O pz 19 -0.281381 2 O pz - 16 -0.252803 2 O pz 9 -0.138867 1 H pz - 41 -0.138767 3 H pz 31 -0.031604 2 O d 1 + 22 1.268425 2 O pz 19 -0.281390 2 O pz + 16 -0.252804 2 O pz 9 -0.138859 1 H pz + 41 -0.138746 3 H pz 31 -0.031603 2 O d 1 - Vector 10 Occ=0.000000D+00 E= 1.172893D-01 Symmetry=a' - MO Center= 3.5D-01, 1.2D-01, -4.1D-15, r^2= 7.8D+00 + Vector 10 Occ=0.000000D+00 E= 1.172895D-01 Symmetry=a' + MO Center= 3.5D-01, 1.2D-01, 2.8D-15, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.160389 2 O s 20 -0.868530 2 O px - 35 -0.602313 3 H s 3 -0.598148 1 H s - 8 0.336344 1 H py 2 0.333743 1 H s - 34 0.334203 3 H s 39 0.307540 3 H px - 12 -0.268833 2 O s 21 -0.240216 2 O py + 13 1.160258 2 O s 20 -0.868562 2 O px + 35 -0.602544 3 H s 3 -0.597866 1 H s + 8 0.336269 1 H py 2 0.333777 1 H s + 34 0.334289 3 H s 39 0.307582 3 H px + 12 -0.268855 2 O s 21 -0.240290 2 O py - Vector 11 Occ=0.000000D+00 E= 1.317092D-01 Symmetry=a' - MO Center= 7.2D-01, 2.2D-01, 1.3D-15, r^2= 8.1D+00 + Vector 11 Occ=0.000000D+00 E= 1.317052D-01 Symmetry=a' + MO Center= 7.2D-01, 2.2D-01, 6.3D-15, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.278417 1 H s 35 -2.276590 3 H s - 21 -0.820773 2 O py 39 0.587920 3 H px - 8 -0.550895 1 H py 7 -0.356871 1 H px - 15 0.339664 2 O py 40 -0.289355 3 H py - 20 0.226886 2 O px 2 0.211282 1 H s + 3 2.278289 1 H s 35 -2.276237 3 H s + 21 -0.820396 2 O py 39 0.587821 3 H px + 8 -0.550907 1 H py 7 -0.356889 1 H px + 15 0.339665 2 O py 40 -0.289291 3 H py + 20 0.226827 2 O px 2 0.211036 1 H s - Vector 12 Occ=0.000000D+00 E= 1.648672D-01 Symmetry=a' - MO Center= -4.7D-01, -1.1D-01, -9.6D-16, r^2= 8.0D+00 + Vector 12 Occ=0.000000D+00 E= 1.648660D-01 Symmetry=a' + MO Center= -4.7D-01, -1.1D-01, 4.5D-15, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.677431 2 O py 2 -2.196297 1 H s - 34 2.196995 3 H s 3 -2.185052 1 H s - 35 2.185362 3 H s 20 -0.739097 2 O px - 18 0.253455 2 O py 8 0.227486 1 H py - 40 0.183287 3 H py 1 -0.171886 1 H s + 21 2.677471 2 O py 2 -2.196251 1 H s + 34 2.197033 3 H s 3 -2.185298 1 H s + 35 2.185645 3 H s 20 -0.739131 2 O px + 18 0.253422 2 O py 8 0.227560 1 H py + 40 0.183340 3 H py 1 -0.171867 1 H s - Vector 13 Occ=0.000000D+00 E= 2.059459D-01 Symmetry=a' - MO Center= 1.6D-01, 6.8D-02, -3.4D-15, r^2= 4.9D+00 + Vector 13 Occ=0.000000D+00 E= 2.059495D-01 Symmetry=a' + MO Center= 1.6D-01, 6.8D-02, -7.1D-15, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.725042 2 O s 2 -2.252167 1 H s - 34 -2.251432 3 H s 20 0.592599 2 O px - 7 0.559105 1 H px 3 -0.427929 1 H s - 35 -0.427919 3 H s 39 0.416074 3 H px - 40 0.394167 3 H py 17 0.217603 2 O px + 13 4.724880 2 O s 2 -2.252152 1 H s + 34 -2.251328 3 H s 20 0.592611 2 O px + 7 0.559119 1 H px 3 -0.427904 1 H s + 35 -0.427895 3 H s 39 0.416103 3 H px + 40 0.394203 3 H py 17 0.217595 2 O px - Vector 14 Occ=0.000000D+00 E= 2.580790D-01 Symmetry=a" - MO Center= 4.9D-01, 1.6D-01, -4.9D-16, r^2= 3.8D+00 + Vector 14 Occ=0.000000D+00 E= 2.580802D-01 Symmetry=a" + MO Center= 4.9D-01, 1.6D-01, -7.5D-15, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.092534 1 H pz 41 -1.092978 3 H pz - 29 -0.069094 2 O d -1 24 0.034544 2 O d -1 + 9 1.092512 1 H pz 41 -1.093013 3 H pz + 29 -0.069089 2 O d -1 24 0.034543 2 O d -1 - Vector 15 Occ=0.000000D+00 E= 2.691989D-01 Symmetry=a' - MO Center= 9.9D-03, 2.7D-02, -1.7D-15, r^2= 5.2D+00 + Vector 15 Occ=0.000000D+00 E= 2.691905D-01 Symmetry=a' + MO Center= 9.8D-03, 2.6D-02, -2.9D-18, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.638580 2 O s 2 -2.324027 1 H s - 34 -2.323246 3 H s 20 1.918456 2 O px - 7 -0.700009 1 H px 17 0.640539 2 O px - 40 -0.553120 3 H py 21 0.529641 2 O py - 39 -0.484908 3 H px 3 -0.387809 1 H s + 13 4.638721 2 O s 2 -2.324116 1 H s + 34 -2.323241 3 H s 20 1.918470 2 O px + 7 -0.699935 1 H px 17 0.640528 2 O px + 40 -0.553097 3 H py 21 0.529669 2 O py + 39 -0.484830 3 H px 3 -0.387843 1 H s - Vector 16 Occ=0.000000D+00 E= 2.981262D-01 Symmetry=a" - MO Center= 3.0D-01, 1.1D-01, 9.1D-16, r^2= 4.4D+00 + Vector 16 Occ=0.000000D+00 E= 2.981192D-01 Symmetry=a" + MO Center= 3.0D-01, 1.1D-01, 6.4D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.280738 2 O pz 9 -1.162025 1 H pz - 41 -1.161367 3 H pz 19 0.557189 2 O pz - 16 0.165470 2 O pz + 22 1.280710 2 O pz 9 -1.162036 1 H pz + 41 -1.161296 3 H pz 19 0.557165 2 O pz + 16 0.165464 2 O pz - Vector 17 Occ=0.000000D+00 E= 4.214873D-01 Symmetry=a' - MO Center= 3.9D-01, 1.3D-01, 3.8D-16, r^2= 5.4D+00 + Vector 17 Occ=0.000000D+00 E= 4.214890D-01 Symmetry=a' + MO Center= 3.9D-01, 1.3D-01, 5.2D-15, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.226368 2 O py 40 -2.157329 3 H py - 7 1.694401 1 H px 8 -1.501092 1 H py - 3 -1.075478 1 H s 35 1.075438 3 H s - 39 -0.684616 3 H px 20 -0.614433 2 O px - 2 0.532636 1 H s 34 -0.532857 3 H s + 21 2.226261 2 O py 40 -2.157364 3 H py + 7 1.694443 1 H px 8 -1.501155 1 H py + 3 -1.075439 1 H s 35 1.075394 3 H s + 39 -0.684615 3 H px 20 -0.614404 2 O px + 2 0.532841 1 H s 34 -0.533087 3 H s - Vector 18 Occ=0.000000D+00 E= 4.755920D-01 Symmetry=a' - MO Center= 6.5D-01, 2.0D-01, -2.0D-16, r^2= 5.0D+00 + Vector 18 Occ=0.000000D+00 E= 4.755870D-01 Symmetry=a' + MO Center= 6.5D-01, 2.0D-01, -3.5D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.046421 2 O s 34 -2.692308 3 H s - 2 -2.677314 1 H s 12 2.380253 2 O s - 8 1.532654 1 H py 39 1.442151 3 H px - 40 -0.933996 3 H py 7 0.757524 1 H px - 35 -0.599882 3 H s 3 -0.596163 1 H s + 13 5.046280 2 O s 34 -2.693119 3 H s + 2 -2.676300 1 H s 12 2.380194 2 O s + 8 1.532090 1 H py 39 1.442522 3 H px + 40 -0.934364 3 H py 7 0.757478 1 H px + 35 -0.600104 3 H s 3 -0.595934 1 H s - Vector 19 Occ=0.000000D+00 E= 4.956390D-01 Symmetry=a' - MO Center= 5.2D-01, 1.7D-01, 3.0D-16, r^2= 4.9D+00 + Vector 19 Occ=0.000000D+00 E= 4.956346D-01 Symmetry=a' + MO Center= 5.2D-01, 1.7D-01, 3.3D-15, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.236829 1 H s 34 -6.226492 3 H s - 8 -3.228048 1 H py 40 -2.479405 3 H py - 39 2.134586 3 H px 21 -1.505001 2 O py - 3 1.346959 1 H s 35 -1.344990 3 H s - 18 -1.193856 2 O py 7 -0.563316 1 H px + 2 6.237031 1 H s 34 -6.225446 3 H s + 8 -3.228247 1 H py 40 -2.479148 3 H py + 39 2.134274 3 H px 21 -1.504805 2 O py + 3 1.347019 1 H s 35 -1.344812 3 H s + 18 -1.193798 2 O py 7 -0.563488 1 H px - Vector 20 Occ=0.000000D+00 E= 5.875816D-01 Symmetry=a' - MO Center= 3.4D-02, 3.3D-02, -1.2D-15, r^2= 4.0D+00 + Vector 20 Occ=0.000000D+00 E= 5.875739D-01 Symmetry=a' + MO Center= 3.4D-02, 3.3D-02, -5.6D-15, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.156231 1 H s 34 -6.158273 3 H s - 21 -2.195141 2 O py 8 -1.813998 1 H py - 40 -1.495154 3 H py 39 1.036307 3 H px - 18 -0.943610 2 O py 3 0.794046 1 H s - 35 -0.794290 3 H s 20 0.606094 2 O px + 2 6.156736 1 H s 34 -6.159029 3 H s + 21 -2.195204 2 O py 8 -1.814268 1 H py + 40 -1.495439 3 H py 39 1.036598 3 H px + 18 -0.943698 2 O py 3 0.794104 1 H s + 35 -0.794377 3 H s 20 0.606147 2 O px - Vector 21 Occ=0.000000D+00 E= 7.038995D-01 Symmetry=a' - MO Center= 2.7D-01, 9.7D-02, -1.9D-16, r^2= 3.1D+00 + Vector 21 Occ=0.000000D+00 E= 7.039076D-01 Symmetry=a' + MO Center= 2.7D-01, 9.7D-02, 1.2D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.976799 2 O s 2 -3.981858 1 H s - 34 -3.982426 3 H s 20 1.436774 2 O px - 12 1.302751 2 O s 30 -0.608996 2 O d 0 - 1 0.562986 1 H s 33 0.562901 3 H s - 39 0.528643 3 H px 8 0.438548 1 H py + 13 5.976805 2 O s 2 -3.981839 1 H s + 34 -3.982467 3 H s 20 1.436878 2 O px + 12 1.302746 2 O s 30 -0.609027 2 O d 0 + 1 0.562994 1 H s 33 0.562898 3 H s + 39 0.528677 3 H px 8 0.438502 1 H py - Vector 22 Occ=0.000000D+00 E= 8.691255D-01 Symmetry=a" - MO Center= -4.0D-01, -8.5D-02, 2.0D-15, r^2= 2.0D+00 + Vector 22 Occ=0.000000D+00 E= 8.691303D-01 Symmetry=a" + MO Center= -4.0D-01, -8.5D-02, 2.1D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.040621 2 O d 1 22 -0.798067 2 O pz - 9 0.588392 1 H pz 41 0.588400 3 H pz - 29 -0.287085 2 O d -1 16 -0.253324 2 O pz - 19 0.075881 2 O pz + 31 1.040628 2 O d 1 22 -0.798068 2 O pz + 9 0.588391 1 H pz 41 0.588401 3 H pz + 29 -0.287075 2 O d -1 16 -0.253322 2 O pz + 19 0.075889 2 O pz - Vector 23 Occ=0.000000D+00 E= 8.807311D-01 Symmetry=a' - MO Center= -3.9D-01, -8.3D-02, -1.9D-15, r^2= 2.1D+00 + Vector 23 Occ=0.000000D+00 E= 8.807365D-01 Symmetry=a' + MO Center= -3.9D-01, -8.3D-02, -2.4D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.109430 2 O s 32 -0.818611 2 O d 2 - 2 -0.763555 1 H s 34 -0.763774 3 H s - 7 0.702434 1 H px 39 0.684119 3 H px - 12 0.623870 2 O s 30 0.534235 2 O d 0 - 20 -0.502399 2 O px 28 -0.488980 2 O d -2 + 13 1.109422 2 O s 32 -0.818680 2 O d 2 + 2 -0.763518 1 H s 34 -0.763765 3 H s + 7 0.702456 1 H px 39 0.684105 3 H px + 12 0.623798 2 O s 30 0.534139 2 O d 0 + 20 -0.502370 2 O px 28 -0.489009 2 O d -2 - Vector 24 Occ=0.000000D+00 E= 9.143401D-01 Symmetry=a" - MO Center= 3.6D-02, 3.4D-02, -1.1D-16, r^2= 2.1D+00 + Vector 24 Occ=0.000000D+00 E= 9.143389D-01 Symmetry=a" + MO Center= 3.6D-02, 3.4D-02, 5.8D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.160465 2 O d -1 9 -0.785148 1 H pz - 41 0.785079 3 H pz 31 0.320177 2 O d 1 - 6 0.052291 1 H pz 38 -0.052322 3 H pz + 29 1.160462 2 O d -1 9 -0.785147 1 H pz + 41 0.785069 3 H pz 31 0.320166 2 O d 1 + 6 0.052290 1 H pz 38 -0.052325 3 H pz - Vector 25 Occ=0.000000D+00 E= 1.014819D+00 Symmetry=a' - MO Center= 1.4D-01, 6.3D-02, -6.5D-17, r^2= 2.1D+00 + Vector 25 Occ=0.000000D+00 E= 1.014798D+00 Symmetry=a' + MO Center= 1.4D-01, 6.3D-02, -2.2D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.569044 2 O s 2 -2.551468 1 H s - 34 -2.550933 3 H s 12 1.499546 2 O s - 17 1.189804 2 O px 20 0.763608 2 O px - 8 0.741862 1 H py 40 -0.691055 3 H py - 32 0.599311 2 O d 2 14 -0.538887 2 O px + 13 3.569021 2 O s 2 -2.551486 1 H s + 34 -2.550889 3 H s 12 1.499571 2 O s + 17 1.189801 2 O px 20 0.763537 2 O px + 8 0.741891 1 H py 40 -0.690992 3 H py + 32 0.599223 2 O d 2 14 -0.538887 2 O px - Vector 26 Occ=0.000000D+00 E= 1.144524D+00 Symmetry=a" - MO Center= 2.2D-01, 8.4D-02, 7.8D-16, r^2= 1.6D+00 + Vector 26 Occ=0.000000D+00 E= 1.144515D+00 Symmetry=a" + MO Center= 2.2D-01, 8.4D-02, 9.8D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.617463 2 O pz 16 -0.945573 2 O pz - 9 -0.634364 1 H pz 41 -0.634064 3 H pz - 31 -0.429889 2 O d 1 22 0.170042 2 O pz - 29 0.118809 2 O d -1 + 19 1.617427 2 O pz 16 -0.945572 2 O pz + 9 -0.634351 1 H pz 41 -0.634015 3 H pz + 31 -0.429873 2 O d 1 22 0.170009 2 O pz + 29 0.118824 2 O d -1 - Vector 27 Occ=0.000000D+00 E= 1.175260D+00 Symmetry=a' - MO Center= -2.6D-01, -4.7D-02, 5.5D-16, r^2= 2.1D+00 + Vector 27 Occ=0.000000D+00 E= 1.175250D+00 Symmetry=a' + MO Center= -2.6D-01, -4.7D-02, 4.5D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.758188 1 H s 34 -4.755755 3 H s - 18 -1.945809 2 O py 8 -1.640464 1 H py - 39 1.499991 3 H px 21 -1.079444 2 O py - 40 -1.014591 3 H py 7 -0.767205 1 H px - 28 0.678241 2 O d -2 15 0.573202 2 O py + 2 4.758181 1 H s 34 -4.755460 3 H s + 18 -1.945769 2 O py 8 -1.640478 1 H py + 39 1.499947 3 H px 21 -1.079269 2 O py + 40 -1.014613 3 H py 7 -0.767145 1 H px + 28 0.678249 2 O d -2 15 0.573219 2 O py - Vector 28 Occ=0.000000D+00 E= 1.261487D+00 Symmetry=a' - MO Center= -2.3D-01, -4.0D-02, -3.6D-16, r^2= 1.8D+00 + Vector 28 Occ=0.000000D+00 E= 1.261486D+00 Symmetry=a' + MO Center= -2.3D-01, -4.0D-02, -1.8D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.588623 2 O s 17 1.529310 2 O px - 1 -0.867014 1 H s 33 -0.866378 3 H s - 30 -0.769440 2 O d 0 14 -0.631516 2 O px - 11 0.516453 2 O s 12 -0.427339 2 O s - 18 0.420607 2 O py 34 -0.379861 3 H s + 13 1.588705 2 O s 17 1.529354 2 O px + 1 -0.867038 1 H s 33 -0.866328 3 H s + 30 -0.769430 2 O d 0 14 -0.631529 2 O px + 11 0.516463 2 O s 12 -0.427328 2 O s + 18 0.420447 2 O py 34 -0.380349 3 H s - Vector 29 Occ=0.000000D+00 E= 1.679553D+00 Symmetry=a' - MO Center= 3.0D-01, 1.1D-01, -2.1D-16, r^2= 1.8D+00 + Vector 29 Occ=0.000000D+00 E= 1.679550D+00 Symmetry=a' + MO Center= 3.0D-01, 1.1D-01, -6.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.048309 2 O py 2 -0.876867 1 H s - 34 0.876719 3 H s 18 0.787662 2 O py - 7 0.769960 1 H px 4 -0.759324 1 H px - 37 0.647256 3 H py 39 -0.576078 3 H px - 28 0.566873 2 O d -2 40 -0.536972 3 H py + 21 1.048361 2 O py 2 -0.877217 1 H s + 34 0.877051 3 H s 18 0.787898 2 O py + 7 0.770036 1 H px 4 -0.759280 1 H px + 37 0.647247 3 H py 39 -0.576225 3 H px + 28 0.566891 2 O d -2 40 -0.536870 3 H py - Vector 30 Occ=0.000000D+00 E= 1.692382D+00 Symmetry=a" - MO Center= 2.6D-01, 9.5D-02, -1.3D-16, r^2= 1.5D+00 + Vector 30 Occ=0.000000D+00 E= 1.692364D+00 Symmetry=a" + MO Center= 2.6D-01, 9.5D-02, 8.5D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.939835 1 H pz 38 -0.940611 3 H pz - 29 -0.837647 2 O d -1 31 -0.231377 2 O d 1 - 9 -0.098279 1 H pz 41 0.098482 3 H pz - 24 0.070937 2 O d -1 + 6 0.939772 1 H pz 38 -0.940643 3 H pz + 29 -0.837587 2 O d -1 31 -0.231386 2 O d 1 + 9 -0.098295 1 H pz 41 0.098522 3 H pz + 24 0.070936 2 O d -1 - Vector 31 Occ=0.000000D+00 E= 1.791322D+00 Symmetry=a" - MO Center= 4.0D-01, 1.4D-01, 1.2D-16, r^2= 1.4D+00 + Vector 31 Occ=0.000000D+00 E= 1.791327D+00 Symmetry=a" + MO Center= 4.0D-01, 1.4D-01, 1.8D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.990059 1 H pz 38 0.989133 3 H pz - 19 -0.791776 2 O pz 31 0.686642 2 O d 1 - 29 -0.189988 2 O d -1 22 0.178081 2 O pz - 9 -0.086934 1 H pz 41 -0.087005 3 H pz - 26 -0.061751 2 O d 1 + 6 0.990117 1 H pz 38 0.989078 3 H pz + 19 -0.791786 2 O pz 31 0.686660 2 O d 1 + 29 -0.190053 2 O d -1 22 0.178070 2 O pz + 9 -0.086920 1 H pz 41 -0.086999 3 H pz + 26 -0.061752 2 O d 1 - Vector 32 Occ=0.000000D+00 E= 2.046208D+00 Symmetry=a' - MO Center= 2.1D-01, 8.1D-02, 5.7D-17, r^2= 1.6D+00 + Vector 32 Occ=0.000000D+00 E= 2.046159D+00 Symmetry=a' + MO Center= 2.1D-01, 8.1D-02, 8.2D-18, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.780958 2 O s 13 1.378326 2 O s - 32 -1.254240 2 O d 2 2 -1.108397 1 H s - 34 -1.112085 3 H s 4 1.065856 1 H px - 37 0.875560 3 H py 28 -0.749965 2 O d -2 - 36 0.718222 3 H px 11 -0.698979 2 O s + 12 1.781161 2 O s 13 1.378514 2 O s + 32 -1.254135 2 O d 2 2 -1.108342 1 H s + 34 -1.112479 3 H s 4 1.065793 1 H px + 37 0.875611 3 H py 28 -0.749975 2 O d -2 + 36 0.718086 3 H px 11 -0.699126 2 O s - Vector 33 Occ=0.000000D+00 E= 2.064249D+00 Symmetry=a' - MO Center= 3.6D-01, 1.2D-01, 7.3D-17, r^2= 1.4D+00 + Vector 33 Occ=0.000000D+00 E= 2.064228D+00 Symmetry=a' + MO Center= 3.6D-01, 1.2D-01, 2.2D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.287083 1 H s 34 -2.286650 3 H s - 18 -1.592831 2 O py 8 -1.247931 1 H py - 40 -0.958923 3 H py 15 0.867104 2 O py - 39 0.830047 3 H px 5 0.768218 1 H py - 37 0.631715 3 H py 1 0.506859 1 H s + 2 2.286814 1 H s 34 -2.286324 3 H s + 18 -1.592524 2 O py 8 -1.247801 1 H py + 40 -0.958920 3 H py 15 0.867046 2 O py + 39 0.830021 3 H px 5 0.768214 1 H py + 37 0.631713 3 H py 1 0.506728 1 H s - Vector 34 Occ=0.000000D+00 E= 2.203232D+00 Symmetry=a' - MO Center= 4.0D-01, 1.4D-01, 3.3D-17, r^2= 1.4D+00 + Vector 34 Occ=0.000000D+00 E= 2.203210D+00 Symmetry=a' + MO Center= 4.0D-01, 1.4D-01, 3.2D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.743993 2 O s 11 -1.507467 2 O s - 13 1.148023 2 O s 2 -0.810908 1 H s - 34 -0.800159 3 H s 36 -0.726311 3 H px - 8 0.661593 1 H py 10 -0.663330 2 O s - 5 -0.617943 1 H py 39 0.597984 3 H px + 12 1.743588 2 O s 11 -1.507310 2 O s + 13 1.147653 2 O s 2 -0.811264 1 H s + 34 -0.799238 3 H s 36 -0.726366 3 H px + 8 0.661786 1 H py 10 -0.663250 2 O s + 5 -0.618007 1 H py 39 0.597729 3 H px - Vector 35 Occ=0.000000D+00 E= 2.334106D+00 Symmetry=a' - MO Center= 2.1D-01, 8.1D-02, 4.9D-16, r^2= 1.7D+00 + Vector 35 Occ=0.000000D+00 E= 2.334100D+00 Symmetry=a' + MO Center= 2.1D-01, 8.1D-02, 3.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.672216 1 H s 34 -4.671834 3 H s - 18 -3.777935 2 O py 1 2.194525 1 H s - 33 -2.194023 3 H s 28 -1.740934 2 O d -2 - 8 -1.534359 1 H py 21 -1.199161 2 O py - 40 -1.176200 3 H py 17 1.042690 2 O px + 2 4.672391 1 H s 34 -4.671970 3 H s + 18 -3.777963 2 O py 1 2.194543 1 H s + 33 -2.193984 3 H s 28 -1.740971 2 O d -2 + 8 -1.534421 1 H py 21 -1.199147 2 O py + 40 -1.176288 3 H py 17 1.042708 2 O px - Vector 36 Occ=0.000000D+00 E= 2.585943D+00 Symmetry=a' - MO Center= 1.3D-01, 6.0D-02, 1.6D-16, r^2= 1.7D+00 + Vector 36 Occ=0.000000D+00 E= 2.585973D+00 Symmetry=a' + MO Center= 1.3D-01, 6.0D-02, 1.3D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 5.737900 2 O s 13 4.548895 2 O s - 2 -3.284019 1 H s 34 -3.284433 3 H s - 17 2.335201 2 O px 1 -1.642166 1 H s - 33 -1.642288 3 H s 11 -1.474844 2 O s - 30 -1.012377 2 O d 0 5 0.912918 1 H py + 12 5.737866 2 O s 13 4.548841 2 O s + 2 -3.283944 1 H s 34 -3.284400 3 H s + 17 2.335350 2 O px 1 -1.642175 1 H s + 33 -1.642308 3 H s 11 -1.474914 2 O s + 30 -1.012421 2 O d 0 5 0.912902 1 H py - Vector 37 Occ=0.000000D+00 E= 3.175573D+00 Symmetry=a" - MO Center= -1.2D-01, -1.0D-02, 7.3D-16, r^2= 7.6D-01 + Vector 37 Occ=0.000000D+00 E= 3.175575D+00 Symmetry=a" + MO Center= -1.2D-01, -1.0D-02, 7.7D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.150645 2 O d 1 31 -0.669761 2 O d 1 - 22 0.326011 2 O pz 9 -0.315720 1 H pz - 24 -0.316629 2 O d -1 41 -0.316142 3 H pz - 29 0.184256 2 O d -1 19 0.172183 2 O pz - 6 0.105784 1 H pz 38 0.105875 3 H pz + 26 1.150674 2 O d 1 31 -0.669787 2 O d 1 + 22 0.326007 2 O pz 9 -0.315691 1 H pz + 24 -0.316525 2 O d -1 41 -0.316164 3 H pz + 29 0.184192 2 O d -1 19 0.172182 2 O pz + 6 0.105772 1 H pz 38 0.105875 3 H pz - Vector 38 Occ=0.000000D+00 E= 3.187307D+00 Symmetry=a' - MO Center= -1.2D-01, -9.0D-03, -8.1D-16, r^2= 7.8D-01 + Vector 38 Occ=0.000000D+00 E= 3.187306D+00 Symmetry=a' + MO Center= -1.2D-01, -9.0D-03, -8.0D-16, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.950666 2 O d 2 12 0.634325 2 O s - 23 0.567896 2 O d -2 32 -0.541182 2 O d 2 - 25 -0.461298 2 O d 0 7 0.330141 1 H px - 28 -0.323372 2 O d -2 39 0.306290 3 H px - 13 0.275745 2 O s 20 -0.236085 2 O px + 27 0.950719 2 O d 2 12 0.634261 2 O s + 23 0.567918 2 O d -2 32 -0.541218 2 O d 2 + 25 -0.461168 2 O d 0 7 0.330148 1 H px + 28 -0.323398 2 O d -2 39 0.306284 3 H px + 13 0.275804 2 O s 20 -0.236056 2 O px - Vector 39 Occ=0.000000D+00 E= 3.199761D+00 Symmetry=a" - MO Center= -7.5D-02, 3.1D-03, 2.6D-16, r^2= 7.6D-01 + Vector 39 Occ=0.000000D+00 E= 3.199756D+00 Symmetry=a" + MO Center= -7.5D-02, 3.1D-03, 2.2D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.161790 2 O d -1 29 -0.696918 2 O d -1 - 9 0.340229 1 H pz 41 -0.339719 3 H pz - 26 0.319701 2 O d 1 31 -0.191832 2 O d 1 - 6 -0.125856 1 H pz 38 0.125575 3 H pz + 24 1.161817 2 O d -1 29 -0.696938 2 O d -1 + 9 0.340256 1 H pz 41 -0.339684 3 H pz + 26 0.319596 2 O d 1 31 -0.191777 2 O d 1 + 6 -0.125862 1 H pz 38 0.125547 3 H pz - Vector 40 Occ=0.000000D+00 E= 3.499949D+00 Symmetry=a' - MO Center= 4.7D-03, 2.5D-02, 1.6D-16, r^2= 8.9D-01 + Vector 40 Occ=0.000000D+00 E= 3.499914D+00 Symmetry=a' + MO Center= 4.7D-03, 2.5D-02, 1.4D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.622628 2 O s 13 1.700414 2 O s - 17 1.440586 2 O px 2 -1.382872 1 H s - 34 -1.383503 3 H s 1 -1.265058 1 H s - 33 -1.265715 3 H s 25 -1.094206 2 O d 0 - 5 0.817828 1 H py 36 0.648213 3 H px + 12 3.622595 2 O s 13 1.700372 2 O s + 17 1.440664 2 O px 2 -1.382804 1 H s + 34 -1.383510 3 H s 1 -1.264984 1 H s + 33 -1.265719 3 H s 25 -1.094247 2 O d 0 + 5 0.817762 1 H py 36 0.648224 3 H px - Vector 41 Occ=0.000000D+00 E= 3.762778D+00 Symmetry=a' + Vector 41 Occ=0.000000D+00 E= 3.762759D+00 Symmetry=a' MO Center= -3.0D-02, 1.6D-02, -1.5D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.448480 1 H s 34 -2.445942 3 H s - 18 -2.323395 2 O py 1 1.479816 1 H s - 33 -1.477490 3 H s 23 -1.137543 2 O d -2 - 8 -0.812814 1 H py 5 -0.804465 1 H py - 36 0.739371 3 H px 39 0.737548 3 H px + 2 2.448442 1 H s 34 -2.445605 3 H s + 18 -2.323259 2 O py 1 1.479853 1 H s + 33 -1.477253 3 H s 23 -1.137532 2 O d -2 + 8 -0.812807 1 H py 5 -0.804501 1 H py + 36 0.739341 3 H px 39 0.737462 3 H px center of mass -------------- - x = -0.08963072 y = 0.02021355 z = 0.00000000 + x = -0.08966734 y = 0.02021482 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.020118502709 0.479194859814 0.000000000000 - 0.479194859814 2.417798113829 0.000000000000 - 0.000000000000 0.000000000000 6.437916616538 + 4.020023828628 0.479152186669 0.000000000000 + 0.479152186669 2.418056130006 0.000000000000 + 0.000000000000 0.000000000000 6.438079958633 Multipole analysis of the density --------------------------------- @@ -4651,23 +4655,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.684818 0.310829 0.310829 0.063159 - 1 0 1 0 0.188868 -0.138953 -0.138953 0.466774 + 1 1 0 0 0.684840 0.310995 0.310995 0.062851 + 1 0 1 0 0.188861 -0.138962 -0.138962 0.466784 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 2 0 0 -4.738501 -3.464453 -3.464453 2.190405 - 2 1 1 0 -0.330531 0.099823 0.099823 -0.530178 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -3.512559 -3.753675 -3.753675 3.994792 + 2 2 0 0 -4.738479 -3.464555 -3.464555 2.190632 + 2 1 1 0 -0.330502 0.099825 0.099825 -0.530153 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -3.512660 -3.753680 -3.753680 3.994699 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -5.861501 -2.930750 -2.930750 0.000000 + 2 0 0 2 -5.861522 -2.930761 -2.930761 0.000000 - Parallel integral file used 7 records with 0 large values + Parallel integral file used 6 records with 0 large values Line search: - step= 1.00 grad=-2.4D-06 hess= 9.2D-07 energy= -76.433121 mode=accept - new step= 1.00 predicted energy= -76.433121 + step= 1.00 grad=-2.3D-06 hess= 9.0D-07 energy= -76.433119 mode=accept + new step= 1.00 predicted energy= -76.433119 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -4684,9 +4688,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 H 1.0000 0.26238471 0.88404615 0.00000000 - 2 O 8.0000 -0.11193894 -0.00709604 0.00000000 - 3 H 1.0000 0.66654906 -0.58027181 0.00000000 + 1 H 1.0000 0.26239614 0.88403699 0.00000000 + 2 O 8.0000 -0.11196222 -0.00709523 0.00000000 + 3 H 1.0000 0.66656092 -0.58026346 0.00000000 Atomic Mass ----------- @@ -4695,13 +4699,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 O 15.994910 - Effective nuclear repulsion energy (a.u.) 9.1072977577 + Effective nuclear repulsion energy (a.u.) 9.1071743499 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0631589200 0.4667737134 0.0000000000 + 0.0628508960 0.4667843516 0.0000000000 Symmetry information -------------------- @@ -4742,7 +4746,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 The DFT is already converged - Total DFT energy = -76.433120777115 + Total DFT energy = -76.433118600894 General Information @@ -4756,7 +4760,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 + Maximum number of iterations: 30 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-06 @@ -4778,7 +4782,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - H 0.35 45 12.0 434 + H 0.35 45 11.0 434 O 0.60 49 9.0 434 Grid pruning is: on Number of quadrature shells: 139 @@ -4796,7 +4800,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters + dE off: 2 iters 30 iters 30 iters Screening Tolerance Information @@ -4827,22 +4831,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 H 0.495835 1.670605 0.000000 -0.000001 0.000123 0.000000 - 2 O -0.211534 -0.013410 0.000000 -0.000204 0.000086 0.000000 - 3 H 1.259595 -1.096555 0.000000 0.000205 -0.000209 0.000000 + 1 H 0.495857 1.670588 0.000000 -0.000006 0.000108 0.000000 + 2 O -0.211578 -0.013408 0.000000 -0.000203 0.000102 0.000000 + 3 H 1.259617 -1.096539 0.000000 0.000209 -0.000210 0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.05 | + | CPU | 0.00 | 0.10 | ---------------------------------------- - | WALL | 0.00 | 0.05 | + | WALL | 0.00 | 0.10 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -76.43312078 -1.4D-06 0.00029 0.00018 0.00048 0.00093 1.4 +@ 3 -76.43311860 -1.4D-06 0.00029 0.00018 0.00049 0.00097 2.4 ok ok ok ok @@ -4854,9 +4858,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch r2 2 1 0.96657 0.00011 - 2 Stretch r3 3 2 0.96673 0.00029 - 3 Bend a3 3 2 1 103.57822 0.00005 + 1 Stretch r2 2 1 0.96657 0.00010 + 2 Stretch r3 3 2 0.96676 0.00029 + 3 Bend a3 3 2 1 103.57450 0.00004 ---------------------- @@ -4866,7 +4870,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -76.43312078 -1.4D-06 0.00029 0.00018 0.00048 0.00093 1.4 +@ 3 -76.43311860 -1.4D-06 0.00029 0.00018 0.00049 0.00097 2.4 ok ok ok ok @@ -4878,9 +4882,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch r2 2 1 0.96657 0.00011 - 2 Stretch r3 3 2 0.96673 0.00029 - 3 Bend a3 3 2 1 103.57822 0.00005 + 1 Stretch r2 2 1 0.96657 0.00010 + 2 Stretch r3 3 2 0.96676 0.00029 + 3 Bend a3 3 2 1 103.57450 0.00004 @@ -4891,9 +4895,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 H 1.0000 0.26238471 0.88404615 0.00000000 - 2 O 8.0000 -0.11193894 -0.00709604 0.00000000 - 3 H 1.0000 0.66654906 -0.58027181 0.00000000 + 1 H 1.0000 0.26239614 0.88403699 0.00000000 + 2 O 8.0000 -0.11196222 -0.00709523 0.00000000 + 3 H 1.0000 0.66656092 -0.58026346 0.00000000 Atomic Mass ----------- @@ -4902,13 +4906,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 O 15.994910 - Effective nuclear repulsion energy (a.u.) 9.1072977577 + Effective nuclear repulsion energy (a.u.) 9.1071743499 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0631589200 0.4667737134 0.0000000000 + 0.0628508960 0.4667843516 0.0000000000 Symmetry information -------------------- @@ -4936,16 +4940,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch r2 2 1 0.96657 0.00287 - 2 Stretch r3 3 2 0.96673 0.09393 - 3 Bend a3 3 2 1 103.57822 8.50822 + 2 Stretch r3 3 2 0.96676 0.09396 + 3 Bend a3 3 2 1 103.57450 8.50450 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 O | 1 H | 1.82655 | 0.96657 - 3 H | 2 O | 1.82686 | 0.96673 + 2 O | 1 H | 1.82656 | 0.96657 + 3 H | 2 O | 1.82691 | 0.96676 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== @@ -4957,7 +4961,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ - 1 H | 2 O | 3 H | 103.58 + 1 H | 2 O | 3 H | 103.57 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== @@ -4965,7 +4969,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Task times cpu: 1.1s wall: 1.1s + Task times cpu: 1.6s wall: 1.9s NWChem Input Module @@ -4982,18 +4986,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 NWChem Analytic Hessian ----------------------- - ncent_ecp - ncent_ecp - ncent_ecp - ncent_ecp - NO ECPs here 566 - HESS GRID fine - NO ECPs here 566 - HESS GRID fine - NO ECPs here 566 - HESS GRID fine - NO ECPs here 566 - HESS GRID fine NWChem DFT Module ----------------- @@ -5025,7 +5017,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 + Maximum number of iterations: 30 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-07 @@ -5065,7 +5057,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters + dE off: 2 iters 30 iters 30 iters Screening Tolerance Information @@ -5080,64 +5072,65 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------- DFT-D3 Model - s6 scale factor : 1.000000000000 - s8 scale factor : 0.844325150000 - sr6 scale factor : 1.177559540000 - sr8 scale factor : 1.000000000000 - vdW contrib : -0.000004549559 + s8 scale factor : 1.000000000000 + sr6 scale factor : 0.844325150000 + sr8 scale factor : 1.177559540000 + vdW contrib : 1.000000000000 + DFT-D3 Model + s8 scale factor : -0.000004549261 + sr6 scale factor : + Loading old vectors from job with title : H2O - Time after variat. SCF: 1.5 - Time prior to 1st pass: 1.5 - Local filesystem for scratch_dir + Time after variat. SCF: 2.4 + Time prior to 1st pass: 2.4 + + Integral file = ./dft_bsse.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 5 Max. records in file = 57352 + No. of bits per label = 8 No. of bits per value = 64 + #quartets = 1.814D+04 #integrals = 1.948D+05 #direct = 0.0% #cached =100.0% - Integral file = ./dft_bsse.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 590462 - No. of bits per label = 8 No. of bits per value = 64 - - File balance: exchanges= 0 moved= 0 time= 0.0 - Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 3148880 + Max. records in memory = 15 Max. recs in file = 305860 - Grid integrated density: 10.000000085111 + Grid integrated density: 10.000000085241 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.74 25737026 - Stack Space remaining (MW): 26.21 26214036 + Heap Space remaining (MW): 12.59 12592960 + Stack Space remaining (MW): 13.11 13106836 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4331059794 -8.55D+01 6.94D-06 9.79D-08 1.5 - Grid integrated density: 10.000000085168 + d= 0,ls=0.0,diis 1 -76.4331059721 -8.55D+01 6.76D-06 9.17D-08 2.6 + Grid integrated density: 10.000000085295 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4331059661 1.33D-08 5.30D-06 2.28D-07 1.6 + d= 0,ls=0.0,diis 2 -76.4331059596 1.25D-08 5.13D-06 2.14D-07 2.7 - Total DFT energy = -76.433105966117 - One electron energy = -122.757533164645 - Coulomb energy = 46.519367968336 - Exchange-Corr. energy = -9.302233977996 - Nuclear repulsion energy = 9.107297757747 + Total DFT energy = -76.433105959636 + One electron energy = -122.757342013697 + Coulomb energy = 46.519292117039 + Exchange-Corr. energy = -9.302225863599 + Nuclear repulsion energy = 9.107174349883 - Dispersion correction = -0.000004549559 + Dispersion correction = -0.000004549261 - Numeric. integr. density = 10.000000085168 + Numeric. integr. density = 10.000000085295 - Total iterative time = 0.1s + Total iterative time = 0.2s @@ -5145,407 +5138,407 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878426D+01 - MO Center= -1.1D-01, -7.1D-03, 9.1D-20, r^2= 1.5D-02 + MO Center= -1.1D-01, -7.1D-03, -1.2D-18, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.004554 2 O s - Vector 2 Occ=2.000000D+00 E=-9.419674D-01 - MO Center= 8.5D-02, 4.7D-02, -6.8D-17, r^2= 4.9D-01 + Vector 2 Occ=2.000000D+00 E=-9.419638D-01 + MO Center= 8.5D-02, 4.7D-02, -1.9D-15, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.449462 2 O s 12 0.358312 2 O s - 1 0.217332 1 H s 33 0.217213 3 H s - 14 0.111659 2 O px 13 0.076418 2 O s - 5 -0.042704 1 H py 2 -0.036416 1 H s - 34 -0.036452 3 H s 36 -0.031118 3 H px + 11 0.449462 2 O s 12 0.358321 2 O s + 1 0.217334 1 H s 33 0.217202 3 H s + 14 0.111660 2 O px 13 0.076421 2 O s + 5 -0.042704 1 H py 2 -0.036415 1 H s + 34 -0.036456 3 H s 36 -0.031117 3 H px - Vector 3 Occ=2.000000D+00 E=-4.857004D-01 - MO Center= 9.7D-02, 5.0D-02, -2.6D-16, r^2= 7.8D-01 + Vector 3 Occ=2.000000D+00 E=-4.856885D-01 + MO Center= 9.7D-02, 5.0D-02, -1.9D-15, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.495967 2 O py 1 0.368043 1 H s - 33 -0.368015 3 H s 18 0.137703 2 O py - 14 -0.136827 2 O px 2 0.126679 1 H s - 34 -0.126663 3 H s 36 0.038846 3 H px - 28 -0.038650 2 O d -2 17 -0.038004 2 O px + 15 0.495969 2 O py 1 0.368036 1 H s + 33 -0.368006 3 H s 18 0.137718 2 O py + 14 -0.136822 2 O px 2 0.126676 1 H s + 34 -0.126659 3 H s 36 0.038847 3 H px + 28 -0.038648 2 O d -2 17 -0.038008 2 O px - Vector 4 Occ=2.000000D+00 E=-3.484689D-01 - MO Center= -1.7D-01, -2.2D-02, 1.2D-16, r^2= 7.6D-01 + Vector 4 Occ=2.000000D+00 E=-3.484747D-01 + MO Center= -1.7D-01, -2.2D-02, 1.6D-14, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.528065 2 O px 12 -0.340658 2 O s - 17 0.273131 2 O px 1 0.216055 1 H s - 33 0.216076 3 H s 11 -0.175230 2 O s - 15 0.145698 2 O py 13 -0.106840 2 O s - 18 0.075350 2 O py 2 0.074295 1 H s + 14 0.528060 2 O px 12 -0.340662 2 O s + 17 0.273124 2 O px 1 0.216060 1 H s + 33 0.216084 3 H s 11 -0.175235 2 O s + 15 0.145692 2 O py 13 -0.106841 2 O s + 18 0.075345 2 O py 2 0.074296 1 H s - Vector 5 Occ=2.000000D+00 E=-2.663640D-01 - MO Center= -6.7D-02, 5.2D-03, -3.0D-16, r^2= 7.3D-01 + Vector 5 Occ=2.000000D+00 E=-2.663631D-01 + MO Center= -6.7D-02, 5.2D-03, -1.1D-14, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.631695 2 O pz 19 0.415059 2 O pz 22 0.099174 2 O pz 6 0.028439 1 H pz - 38 0.028433 3 H pz 9 0.027569 1 H pz + 38 0.028432 3 H pz 9 0.027569 1 H pz 41 0.027567 3 H pz - Vector 6 Occ=0.000000D+00 E=-3.680338D-02 - MO Center= 7.2D-01, 2.2D-01, 4.8D-15, r^2= 6.5D+00 + Vector 6 Occ=0.000000D+00 E=-3.680532D-02 + MO Center= 7.2D-01, 2.2D-01, -1.5D-12, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.474788 1 H s 35 0.475131 3 H s - 12 -0.272286 2 O s 13 -0.268479 2 O s - 2 0.229702 1 H s 34 0.229878 3 H s - 14 -0.163975 2 O px 17 -0.141372 2 O px - 11 -0.139317 2 O s 1 0.070290 1 H s + 3 0.474757 1 H s 35 0.475140 3 H s + 12 -0.272282 2 O s 13 -0.268459 2 O s + 2 0.229691 1 H s 34 0.229887 3 H s + 14 -0.163989 2 O px 17 -0.141383 2 O px + 11 -0.139317 2 O s 1 0.070287 1 H s - Vector 7 Occ=0.000000D+00 E= 1.807870D-02 - MO Center= 7.0D-01, 2.2D-01, -3.9D-16, r^2= 1.1D+01 + Vector 7 Occ=0.000000D+00 E= 1.807803D-02 + MO Center= 7.0D-01, 2.2D-01, -4.0D-14, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.207229 1 H s 35 -2.206909 3 H s - 2 0.392917 1 H s 34 -0.392852 3 H s - 21 -0.382099 2 O py 15 -0.190825 2 O py - 18 -0.179050 2 O py 20 0.105450 2 O px - 14 0.052673 2 O px 17 0.049412 2 O px + 3 2.207242 1 H s 35 -2.206885 3 H s + 2 0.392921 1 H s 34 -0.392849 3 H s + 21 -0.382093 2 O py 15 -0.190833 2 O py + 18 -0.179056 2 O py 20 0.105448 2 O px + 14 0.052677 2 O px 17 0.049413 2 O px - Vector 8 Occ=0.000000D+00 E= 8.998428D-02 - MO Center= -3.7D-01, -7.8D-02, 1.4D-14, r^2= 9.5D+00 + Vector 8 Occ=0.000000D+00 E= 8.998311D-02 + MO Center= -3.7D-01, -7.8D-02, -7.4D-12, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.038151 2 O s 20 1.310978 2 O px - 2 -0.998485 1 H s 34 -0.997889 3 H s - 3 -0.799162 1 H s 35 -0.800258 3 H s - 21 0.361775 2 O py 8 0.312385 1 H py - 39 0.266826 3 H px 14 -0.251207 2 O px + 13 3.038118 2 O s 20 1.310935 2 O px + 2 -0.998474 1 H s 34 -0.997808 3 H s + 3 -0.799121 1 H s 35 -0.800344 3 H s + 21 0.361760 2 O py 8 0.312377 1 H py + 39 0.266872 3 H px 14 -0.251216 2 O px - Vector 9 Occ=0.000000D+00 E= 1.060582D-01 - MO Center= -2.4D-01, -4.3D-02, -3.9D-14, r^2= 5.9D+00 + Vector 9 Occ=0.000000D+00 E= 1.060588D-01 + MO Center= -2.4D-01, -4.3D-02, 5.8D-12, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.268438 2 O pz 19 -0.281377 2 O pz - 16 -0.252803 2 O pz 9 -0.138873 1 H pz - 41 -0.138755 3 H pz 31 -0.031604 2 O d 1 + 22 1.268421 2 O pz 19 -0.281387 2 O pz + 16 -0.252805 2 O pz 9 -0.138866 1 H pz + 41 -0.138733 3 H pz 31 -0.031602 2 O d 1 Vector 10 Occ=0.000000D+00 E= 1.172916D-01 - MO Center= 3.5D-01, 1.2D-01, 2.3D-14, r^2= 7.8D+00 + MO Center= 3.5D-01, 1.2D-01, 3.3D-12, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.160732 2 O s 20 -0.868356 2 O px - 35 -0.602758 3 H s 3 -0.597841 1 H s - 8 0.336304 1 H py 2 0.333678 1 H s - 34 0.334031 3 H s 39 0.307652 3 H px - 12 -0.268819 2 O s 21 -0.240329 2 O py + 13 1.160561 2 O s 20 -0.868402 2 O px + 35 -0.603010 3 H s 3 -0.597517 1 H s + 8 0.336219 1 H py 2 0.333729 1 H s + 34 0.334124 3 H s 39 0.307696 3 H px + 12 -0.268843 2 O s 21 -0.240421 2 O py - Vector 11 Occ=0.000000D+00 E= 1.317134D-01 - MO Center= 7.2D-01, 2.2D-01, -9.0D-16, r^2= 8.1D+00 + Vector 11 Occ=0.000000D+00 E= 1.317086D-01 + MO Center= 7.2D-01, 2.3D-01, 1.5D-14, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.278493 1 H s 35 -2.276415 3 H s - 21 -0.820757 2 O py 39 0.587880 3 H px - 8 -0.550979 1 H py 7 -0.356920 1 H px - 15 0.339666 2 O py 40 -0.289327 3 H py - 20 0.226942 2 O px 2 0.211334 1 H s + 3 2.278403 1 H s 35 -2.276082 3 H s + 21 -0.820424 2 O py 39 0.587781 3 H px + 8 -0.551001 1 H py 7 -0.356943 1 H px + 15 0.339668 2 O py 40 -0.289264 3 H py + 20 0.226901 2 O px 2 0.211129 1 H s - Vector 12 Occ=0.000000D+00 E= 1.648673D-01 - MO Center= -4.7D-01, -1.1D-01, 2.0D-15, r^2= 8.0D+00 + Vector 12 Occ=0.000000D+00 E= 1.648654D-01 + MO Center= -4.7D-01, -1.1D-01, 1.9D-14, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.677423 2 O py 2 -2.196266 1 H s - 34 2.197046 3 H s 3 -2.185053 1 H s - 35 2.185374 3 H s 20 -0.739147 2 O px - 18 0.253453 2 O py 8 0.227496 1 H py - 40 0.183298 3 H py 1 -0.171881 1 H s + 21 2.677452 2 O py 2 -2.196220 1 H s + 34 2.197091 3 H s 3 -2.185257 1 H s + 35 2.185616 3 H s 20 -0.739183 2 O px + 18 0.253424 2 O py 8 0.227564 1 H py + 40 0.183348 3 H py 1 -0.171864 1 H s - Vector 13 Occ=0.000000D+00 E= 2.059455D-01 - MO Center= 1.6D-01, 6.8D-02, -8.8D-16, r^2= 4.9D+00 + Vector 13 Occ=0.000000D+00 E= 2.059489D-01 + MO Center= 1.6D-01, 6.8D-02, -7.4D-13, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.724994 2 O s 2 -2.252173 1 H s - 34 -2.251390 3 H s 20 0.592592 2 O px - 7 0.559084 1 H px 3 -0.427894 1 H s - 35 -0.427938 3 H s 39 0.416083 3 H px - 40 0.394194 3 H py 17 0.217600 2 O px + 13 4.724835 2 O s 2 -2.252161 1 H s + 34 -2.251288 3 H s 20 0.592606 2 O px + 7 0.559096 1 H px 3 -0.427866 1 H s + 35 -0.427916 3 H s 39 0.416113 3 H px + 40 0.394231 3 H py 17 0.217593 2 O px - Vector 14 Occ=0.000000D+00 E= 2.580786D-01 - MO Center= 4.9D-01, 1.6D-01, 1.6D-15, r^2= 3.8D+00 + Vector 14 Occ=0.000000D+00 E= 2.580796D-01 + MO Center= 4.9D-01, 1.6D-01, 8.6D-15, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.092467 1 H pz 41 -1.093044 3 H pz - 29 -0.069093 2 O d -1 24 0.034543 2 O d -1 + 9 1.092440 1 H pz 41 -1.093085 3 H pz + 29 -0.069087 2 O d -1 24 0.034542 2 O d -1 - Vector 15 Occ=0.000000D+00 E= 2.691991D-01 - MO Center= 9.9D-03, 2.7D-02, -1.7D-15, r^2= 5.2D+00 + Vector 15 Occ=0.000000D+00 E= 2.691904D-01 + MO Center= 9.8D-03, 2.7D-02, -4.5D-13, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.638549 2 O s 2 -2.324083 1 H s - 34 -2.323189 3 H s 20 1.918443 2 O px - 7 -0.699999 1 H px 17 0.640536 2 O px - 40 -0.553117 3 H py 21 0.529704 2 O py - 39 -0.484933 3 H px 3 -0.387831 1 H s + 13 4.638692 2 O s 2 -2.324178 1 H s + 34 -2.323179 3 H s 20 1.918456 2 O px + 7 -0.699922 1 H px 17 0.640524 2 O px + 40 -0.553096 3 H py 21 0.529737 2 O py + 39 -0.484854 3 H px 3 -0.387868 1 H s - Vector 16 Occ=0.000000D+00 E= 2.981256D-01 - MO Center= 3.0D-01, 1.1D-01, 6.1D-16, r^2= 4.4D+00 + Vector 16 Occ=0.000000D+00 E= 2.981185D-01 + MO Center= 3.0D-01, 1.1D-01, 8.3D-13, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.280742 2 O pz 9 -1.162086 1 H pz - 41 -1.161304 3 H pz 19 0.557184 2 O pz - 16 0.165472 2 O pz + 22 1.280714 2 O pz 9 -1.162102 1 H pz + 41 -1.161228 3 H pz 19 0.557160 2 O pz + 16 0.165465 2 O pz - Vector 17 Occ=0.000000D+00 E= 4.214877D-01 - MO Center= 3.9D-01, 1.3D-01, 1.4D-15, r^2= 5.4D+00 + Vector 17 Occ=0.000000D+00 E= 4.214892D-01 + MO Center= 3.9D-01, 1.3D-01, 5.0D-15, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.226328 2 O py 40 -2.157366 3 H py - 7 1.694389 1 H px 8 -1.501197 1 H py - 3 -1.075425 1 H s 35 1.075404 3 H s - 39 -0.684576 3 H px 20 -0.614438 2 O px - 2 0.532803 1 H s 34 -0.532956 3 H s + 21 2.226224 2 O py 40 -2.157390 3 H py + 7 1.694432 1 H px 8 -1.501252 1 H py + 3 -1.075384 1 H s 35 1.075361 3 H s + 39 -0.684582 3 H px 20 -0.614411 2 O px + 2 0.532991 1 H s 34 -0.533163 3 H s - Vector 18 Occ=0.000000D+00 E= 4.756002D-01 - MO Center= 6.5D-01, 2.0D-01, -1.2D-16, r^2= 5.0D+00 + Vector 18 Occ=0.000000D+00 E= 4.755945D-01 + MO Center= 6.5D-01, 2.0D-01, -1.4D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.046543 2 O s 34 -2.693383 3 H s - 2 -2.676451 1 H s 12 2.380334 2 O s - 8 1.532138 1 H py 39 1.442489 3 H px - 40 -0.934434 3 H py 7 0.757456 1 H px - 35 -0.600083 3 H s 3 -0.595960 1 H s + 13 5.046389 2 O s 34 -2.694262 3 H s + 2 -2.675353 1 H s 12 2.380272 2 O s + 8 1.531531 1 H py 39 1.442885 3 H px + 40 -0.934834 3 H py 7 0.757406 1 H px + 35 -0.600319 3 H s 3 -0.595714 1 H s - Vector 19 Occ=0.000000D+00 E= 4.956439D-01 - MO Center= 5.2D-01, 1.7D-01, -2.0D-16, r^2= 4.9D+00 + Vector 19 Occ=0.000000D+00 E= 4.956390D-01 + MO Center= 5.2D-01, 1.7D-01, 1.3D-14, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.237390 1 H s 34 -6.226122 3 H s - 8 -3.228291 1 H py 40 -2.479218 3 H py - 39 2.134383 3 H px 21 -1.505103 2 O py - 3 1.347072 1 H s 35 -1.344910 3 H s - 18 -1.193918 2 O py 7 -0.563493 1 H px + 2 6.237631 1 H s 34 -6.225044 3 H s + 8 -3.228514 1 H py 40 -2.478956 3 H py + 39 2.134050 3 H px 21 -1.504900 2 O py + 3 1.347132 1 H s 35 -1.344717 3 H s + 18 -1.193860 2 O py 7 -0.563670 1 H px - Vector 20 Occ=0.000000D+00 E= 5.875809D-01 - MO Center= 3.4D-02, 3.3D-02, -3.0D-15, r^2= 4.0D+00 + Vector 20 Occ=0.000000D+00 E= 5.875731D-01 + MO Center= 3.4D-02, 3.3D-02, -1.6D-14, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.156009 1 H s 34 -6.158336 3 H s - 21 -2.195105 2 O py 8 -1.813935 1 H py - 40 -1.495147 3 H py 39 1.036303 3 H px - 18 -0.943585 2 O py 3 0.794016 1 H s - 35 -0.794288 3 H s 20 0.606138 2 O px + 2 6.156498 1 H s 34 -6.159096 3 H s + 21 -2.195163 2 O py 8 -1.814201 1 H py + 40 -1.495432 3 H py 39 1.036594 3 H px + 18 -0.943672 2 O py 3 0.794068 1 H s + 35 -0.794372 3 H s 20 0.606193 2 O px - Vector 21 Occ=0.000000D+00 E= 7.038987D-01 - MO Center= 2.7D-01, 9.7D-02, -3.2D-15, r^2= 3.1D+00 + Vector 21 Occ=0.000000D+00 E= 7.039066D-01 + MO Center= 2.7D-01, 9.7D-02, 8.1D-14, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.976729 2 O s 2 -3.981902 1 H s - 34 -3.982293 3 H s 20 1.436754 2 O px - 12 1.302710 2 O s 30 -0.608998 2 O d 0 - 1 0.562994 1 H s 33 0.562895 3 H s - 39 0.528623 3 H px 8 0.438549 1 H py + 13 5.976736 2 O s 2 -3.981891 1 H s + 34 -3.982329 3 H s 20 1.436858 2 O px + 12 1.302706 2 O s 30 -0.609029 2 O d 0 + 1 0.563002 1 H s 33 0.562893 3 H s + 39 0.528657 3 H px 8 0.438505 1 H py - Vector 22 Occ=0.000000D+00 E= 8.691248D-01 - MO Center= -4.0D-01, -8.5D-02, 3.9D-15, r^2= 2.0D+00 + Vector 22 Occ=0.000000D+00 E= 8.691299D-01 + MO Center= -4.0D-01, -8.5D-02, 3.2D-13, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.040614 2 O d 1 22 -0.798067 2 O pz - 9 0.588398 1 H pz 41 0.588387 3 H pz - 29 -0.287101 2 O d -1 16 -0.253327 2 O pz - 19 0.075890 2 O pz + 31 1.040621 2 O d 1 22 -0.798068 2 O pz + 9 0.588400 1 H pz 41 0.588388 3 H pz + 29 -0.287093 2 O d -1 16 -0.253325 2 O pz + 19 0.075896 2 O pz - Vector 23 Occ=0.000000D+00 E= 8.807316D-01 - MO Center= -3.9D-01, -8.3D-02, -2.6D-15, r^2= 2.1D+00 + Vector 23 Occ=0.000000D+00 E= 8.807374D-01 + MO Center= -3.9D-01, -8.3D-02, -1.8D-14, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.109408 2 O s 32 -0.818609 2 O d 2 - 2 -0.763536 1 H s 34 -0.763767 3 H s - 7 0.702429 1 H px 39 0.684120 3 H px - 12 0.623857 2 O s 30 0.534236 2 O d 0 - 20 -0.502402 2 O px 28 -0.488983 2 O d -2 + 13 1.109393 2 O s 32 -0.818677 2 O d 2 + 2 -0.763495 1 H s 34 -0.763753 3 H s + 7 0.702451 1 H px 39 0.684106 3 H px + 12 0.623785 2 O s 30 0.534141 2 O d 0 + 20 -0.502374 2 O px 28 -0.489011 2 O d -2 - Vector 24 Occ=0.000000D+00 E= 9.143391D-01 - MO Center= 3.6D-02, 3.4D-02, -8.7D-16, r^2= 2.1D+00 + Vector 24 Occ=0.000000D+00 E= 9.143379D-01 + MO Center= 3.6D-02, 3.4D-02, -2.6D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.160460 2 O d -1 9 -0.785135 1 H pz - 41 0.785093 3 H pz 31 0.320192 2 O d 1 - 6 0.052289 1 H pz 38 -0.052326 3 H pz + 29 1.160456 2 O d -1 9 -0.785131 1 H pz + 41 0.785085 3 H pz 31 0.320182 2 O d 1 + 6 0.052288 1 H pz 38 -0.052329 3 H pz - Vector 25 Occ=0.000000D+00 E= 1.014821D+00 - MO Center= 1.4D-01, 6.3D-02, 3.3D-16, r^2= 2.1D+00 + Vector 25 Occ=0.000000D+00 E= 1.014799D+00 + MO Center= 1.4D-01, 6.3D-02, 1.0D-13, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.569016 2 O s 2 -2.551493 1 H s - 34 -2.550839 3 H s 12 1.499456 2 O s - 17 1.189813 2 O px 20 0.763599 2 O px - 8 0.741850 1 H py 40 -0.691028 3 H py - 32 0.599302 2 O d 2 14 -0.538900 2 O px + 13 3.568999 2 O s 2 -2.551523 1 H s + 34 -2.550792 3 H s 12 1.499486 2 O s + 17 1.189811 2 O px 20 0.763528 2 O px + 8 0.741884 1 H py 40 -0.690965 3 H py + 32 0.599213 2 O d 2 14 -0.538900 2 O px - Vector 26 Occ=0.000000D+00 E= 1.144512D+00 - MO Center= 2.2D-01, 8.4D-02, 6.1D-16, r^2= 1.6D+00 + Vector 26 Occ=0.000000D+00 E= 1.144503D+00 + MO Center= 2.2D-01, 8.4D-02, -2.2D-14, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.617465 2 O pz 16 -0.945569 2 O pz - 9 -0.634376 1 H pz 41 -0.634061 3 H pz - 31 -0.429888 2 O d 1 22 0.170045 2 O pz - 29 0.118822 2 O d -1 + 19 1.617429 2 O pz 16 -0.945568 2 O pz + 9 -0.634363 1 H pz 41 -0.634011 3 H pz + 31 -0.429871 2 O d 1 22 0.170012 2 O pz + 29 0.118839 2 O d -1 - Vector 27 Occ=0.000000D+00 E= 1.175266D+00 - MO Center= -2.6D-01, -4.7D-02, -9.7D-17, r^2= 2.1D+00 + Vector 27 Occ=0.000000D+00 E= 1.175256D+00 + MO Center= -2.6D-01, -4.7D-02, -1.0D-14, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.758134 1 H s 34 -4.755697 3 H s - 18 -1.945793 2 O py 8 -1.640433 1 H py - 39 1.499978 3 H px 21 -1.079426 2 O py - 40 -1.014582 3 H py 7 -0.767186 1 H px - 28 0.678249 2 O d -2 15 0.573208 2 O py + 2 4.758130 1 H s 34 -4.755406 3 H s + 18 -1.945756 2 O py 8 -1.640447 1 H py + 39 1.499936 3 H px 21 -1.079252 2 O py + 40 -1.014605 3 H py 7 -0.767126 1 H px + 28 0.678258 2 O d -2 15 0.573226 2 O py - Vector 28 Occ=0.000000D+00 E= 1.261481D+00 - MO Center= -2.3D-01, -4.0D-02, -1.0D-16, r^2= 1.8D+00 + Vector 28 Occ=0.000000D+00 E= 1.261480D+00 + MO Center= -2.3D-01, -4.0D-02, -1.2D-13, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.588560 2 O s 17 1.529300 2 O px - 1 -0.867025 1 H s 33 -0.866374 3 H s - 30 -0.769446 2 O d 0 14 -0.631510 2 O px - 11 0.516455 2 O s 12 -0.427376 2 O s - 18 0.420543 2 O py 34 -0.379949 3 H s + 13 1.588646 2 O s 17 1.529346 2 O px + 1 -0.867050 1 H s 33 -0.866323 3 H s + 30 -0.769436 2 O d 0 14 -0.631524 2 O px + 11 0.516464 2 O s 12 -0.427361 2 O s + 18 0.420378 2 O py 34 -0.380452 3 H s - Vector 29 Occ=0.000000D+00 E= 1.679552D+00 - MO Center= 3.0D-01, 1.1D-01, 2.8D-14, r^2= 1.8D+00 + Vector 29 Occ=0.000000D+00 E= 1.679548D+00 + MO Center= 3.0D-01, 1.1D-01, -2.4D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.048311 2 O py 2 -0.876873 1 H s - 34 0.876723 3 H s 18 0.787657 2 O py - 7 0.769967 1 H px 4 -0.759307 1 H px - 37 0.647273 3 H py 39 -0.576076 3 H px - 28 0.566854 2 O d -2 40 -0.536971 3 H py + 21 1.048361 2 O py 2 -0.877221 1 H s + 34 0.877053 3 H s 18 0.787891 2 O py + 7 0.770042 1 H px 4 -0.759261 1 H px + 37 0.647265 3 H py 39 -0.576221 3 H px + 28 0.566872 2 O d -2 40 -0.536869 3 H py - Vector 30 Occ=0.000000D+00 E= 1.692380D+00 - MO Center= 2.6D-01, 9.5D-02, -2.7D-14, r^2= 1.5D+00 + Vector 30 Occ=0.000000D+00 E= 1.692363D+00 + MO Center= 2.6D-01, 9.5D-02, 2.1D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.939775 1 H pz 38 -0.940672 3 H pz - 29 -0.837636 2 O d -1 31 -0.231423 2 O d 1 - 9 -0.098275 1 H pz 41 0.098486 3 H pz - 24 0.070936 2 O d -1 + 6 0.939707 1 H pz 38 -0.940708 3 H pz + 29 -0.837574 2 O d -1 31 -0.231435 2 O d 1 + 9 -0.098290 1 H pz 41 0.098526 3 H pz + 24 0.070934 2 O d -1 - Vector 31 Occ=0.000000D+00 E= 1.791321D+00 - MO Center= 4.0D-01, 1.4D-01, -1.8D-15, r^2= 1.4D+00 + Vector 31 Occ=0.000000D+00 E= 1.791325D+00 + MO Center= 4.0D-01, 1.4D-01, 1.0D-14, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.990117 1 H pz 38 0.989075 3 H pz - 19 -0.791777 2 O pz 31 0.686629 2 O d 1 - 29 -0.190037 2 O d -1 22 0.178081 2 O pz - 9 -0.086940 1 H pz 41 -0.086998 3 H pz + 6 0.990179 1 H pz 38 0.989016 3 H pz + 19 -0.791786 2 O pz 31 0.686646 2 O d 1 + 29 -0.190104 2 O d -1 22 0.178070 2 O pz + 9 -0.086927 1 H pz 41 -0.086992 3 H pz 26 -0.061750 2 O d 1 - Vector 32 Occ=0.000000D+00 E= 2.046211D+00 - MO Center= 2.1D-01, 8.1D-02, 2.5D-15, r^2= 1.6D+00 + Vector 32 Occ=0.000000D+00 E= 2.046162D+00 + MO Center= 2.1D-01, 8.1D-02, -1.2D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.780759 2 O s 13 1.378195 2 O s - 32 -1.254216 2 O d 2 2 -1.108002 1 H s - 34 -1.112292 3 H s 4 1.065912 1 H px - 37 0.875606 3 H py 28 -0.750043 2 O d -2 - 36 0.718227 3 H px 11 -0.698840 2 O s + 12 1.780968 2 O s 13 1.378386 2 O s + 32 -1.254107 2 O d 2 2 -1.107926 1 H s + 34 -1.112714 3 H s 4 1.065849 1 H px + 37 0.875663 3 H py 28 -0.750059 2 O d -2 + 36 0.718085 3 H px 11 -0.698993 2 O s - Vector 33 Occ=0.000000D+00 E= 2.064249D+00 - MO Center= 3.6D-01, 1.2D-01, -1.8D-16, r^2= 1.4D+00 + Vector 33 Occ=0.000000D+00 E= 2.064228D+00 + MO Center= 3.6D-01, 1.2D-01, 1.0D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.287193 1 H s 34 -2.286565 3 H s - 18 -1.592820 2 O py 8 -1.247950 1 H py - 40 -0.958920 3 H py 15 0.867106 2 O py - 39 0.830021 3 H px 5 0.768231 1 H py - 37 0.631620 3 H py 1 0.506875 1 H s + 2 2.286936 1 H s 34 -2.286236 3 H s + 18 -1.592515 2 O py 8 -1.247823 1 H py + 40 -0.958919 3 H py 15 0.867047 2 O py + 39 0.829993 3 H px 5 0.768228 1 H py + 37 0.631611 3 H py 1 0.506748 1 H s - Vector 34 Occ=0.000000D+00 E= 2.203270D+00 - MO Center= 4.0D-01, 1.4D-01, 9.6D-17, r^2= 1.4D+00 + Vector 34 Occ=0.000000D+00 E= 2.203246D+00 + MO Center= 4.0D-01, 1.4D-01, 9.3D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.743885 2 O s 11 -1.507472 2 O s - 13 1.147937 2 O s 2 -0.811057 1 H s - 34 -0.799914 3 H s 36 -0.726260 3 H px - 8 0.661671 1 H py 10 -0.663324 2 O s - 5 -0.618027 1 H py 39 0.597930 3 H px + 12 1.743484 2 O s 11 -1.507315 2 O s + 13 1.147570 2 O s 2 -0.811429 1 H s + 34 -0.798980 3 H s 36 -0.726316 3 H px + 8 0.661869 1 H py 10 -0.663244 2 O s + 5 -0.618090 1 H py 39 0.597670 3 H px - Vector 35 Occ=0.000000D+00 E= 2.334105D+00 - MO Center= 2.1D-01, 8.1D-02, 5.9D-16, r^2= 1.7D+00 + Vector 35 Occ=0.000000D+00 E= 2.334098D+00 + MO Center= 2.1D-01, 8.1D-02, 6.3D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.672153 1 H s 34 -4.671930 3 H s - 18 -3.777932 2 O py 1 2.194503 1 H s - 33 -2.194054 3 H s 28 -1.740927 2 O d -2 - 8 -1.534338 1 H py 21 -1.199160 2 O py - 40 -1.176222 3 H py 17 1.042748 2 O px + 2 4.672317 1 H s 34 -4.672065 3 H s + 18 -3.777955 2 O py 1 2.194518 1 H s + 33 -2.194016 3 H s 28 -1.740963 2 O d -2 + 8 -1.534395 1 H py 21 -1.199144 2 O py + 40 -1.176309 3 H py 17 1.042768 2 O px - Vector 36 Occ=0.000000D+00 E= 2.585949D+00 - MO Center= 1.3D-01, 6.0D-02, -1.1D-16, r^2= 1.7D+00 + Vector 36 Occ=0.000000D+00 E= 2.585979D+00 + MO Center= 1.3D-01, 6.0D-02, -5.9D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 5.738031 2 O s 13 4.548986 2 O s - 2 -3.284167 1 H s 34 -3.284418 3 H s - 17 2.335212 2 O px 1 -1.642204 1 H s - 33 -1.642252 3 H s 11 -1.474930 2 O s - 30 -1.012372 2 O d 0 5 0.912904 1 H py + 12 5.737991 2 O s 13 4.548927 2 O s + 2 -3.284095 1 H s 34 -3.284377 3 H s + 17 2.335359 2 O px 1 -1.642216 1 H s + 33 -1.642270 3 H s 11 -1.474997 2 O s + 30 -1.012416 2 O d 0 5 0.912890 1 H py - Vector 37 Occ=0.000000D+00 E= 3.175579D+00 - MO Center= -1.2D-01, -1.0D-02, 1.2D-15, r^2= 7.6D-01 + Vector 37 Occ=0.000000D+00 E= 3.175581D+00 + MO Center= -1.2D-01, -1.0D-02, 1.3D-14, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.150650 2 O d 1 31 -0.669765 2 O d 1 - 22 0.326011 2 O pz 9 -0.315716 1 H pz - 24 -0.316612 2 O d -1 41 -0.316148 3 H pz - 29 0.184246 2 O d -1 19 0.172188 2 O pz - 6 0.105783 1 H pz 38 0.105876 3 H pz + 26 1.150679 2 O d 1 31 -0.669790 2 O d 1 + 22 0.326007 2 O pz 9 -0.315688 1 H pz + 24 -0.316509 2 O d -1 41 -0.316170 3 H pz + 29 0.184183 2 O d -1 19 0.172186 2 O pz + 6 0.105771 1 H pz 38 0.105876 3 H pz Vector 38 Occ=0.000000D+00 E= 3.187313D+00 - MO Center= -1.2D-01, -9.0D-03, -1.4D-15, r^2= 7.8D-01 + MO Center= -1.2D-01, -9.0D-03, -1.4D-14, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.950666 2 O d 2 12 0.634371 2 O s - 23 0.567896 2 O d -2 32 -0.541184 2 O d 2 - 25 -0.461298 2 O d 0 7 0.330145 1 H px - 28 -0.323373 2 O d -2 39 0.306297 3 H px - 13 0.275773 2 O s 20 -0.236080 2 O px + 27 0.950719 2 O d 2 12 0.634311 2 O s + 23 0.567917 2 O d -2 32 -0.541221 2 O d 2 + 25 -0.461169 2 O d 0 7 0.330152 1 H px + 28 -0.323399 2 O d -2 39 0.306291 3 H px + 13 0.275833 2 O s 20 -0.236051 2 O px - Vector 39 Occ=0.000000D+00 E= 3.199769D+00 - MO Center= -7.5D-02, 3.1D-03, 7.2D-17, r^2= 7.6D-01 + Vector 39 Occ=0.000000D+00 E= 3.199765D+00 + MO Center= -7.5D-02, 3.1D-03, 5.4D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.161795 2 O d -1 29 -0.696921 2 O d -1 - 9 0.340234 1 H pz 41 -0.339715 3 H pz - 26 0.319684 2 O d 1 31 -0.191823 2 O d 1 - 6 -0.125858 1 H pz 38 0.125572 3 H pz + 24 1.161821 2 O d -1 29 -0.696941 2 O d -1 + 9 0.340260 1 H pz 41 -0.339680 3 H pz + 26 0.319580 2 O d 1 31 -0.191768 2 O d 1 + 6 -0.125863 1 H pz 38 0.125545 3 H pz - Vector 40 Occ=0.000000D+00 E= 3.499953D+00 - MO Center= 4.7D-03, 2.5D-02, -1.8D-16, r^2= 8.9D-01 + Vector 40 Occ=0.000000D+00 E= 3.499918D+00 + MO Center= 4.7D-03, 2.5D-02, -2.5D-14, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.622556 2 O s 13 1.700365 2 O s - 17 1.440567 2 O px 2 -1.382832 1 H s - 34 -1.383468 3 H s 1 -1.265042 1 H s - 33 -1.265704 3 H s 25 -1.094209 2 O d 0 - 5 0.817821 1 H py 36 0.648213 3 H px + 12 3.622526 2 O s 13 1.700326 2 O s + 17 1.440646 2 O px 2 -1.382766 1 H s + 34 -1.383476 3 H s 1 -1.264968 1 H s + 33 -1.265708 3 H s 25 -1.094250 2 O d 0 + 5 0.817754 1 H py 36 0.648223 3 H px - Vector 41 Occ=0.000000D+00 E= 3.762792D+00 - MO Center= -3.0D-02, 1.6D-02, -5.1D-17, r^2= 8.9D-01 + Vector 41 Occ=0.000000D+00 E= 3.762771D+00 + MO Center= -3.0D-02, 1.6D-02, 2.9D-15, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.448465 1 H s 34 -2.445907 3 H s - 18 -2.323380 2 O py 1 1.479821 1 H s - 33 -1.477473 3 H s 23 -1.137542 2 O d -2 - 8 -0.812808 1 H py 5 -0.804472 1 H py - 36 0.739365 3 H px 39 0.737539 3 H px + 2 2.448432 1 H s 34 -2.445573 3 H s + 18 -2.323247 2 O py 1 1.479859 1 H s + 33 -1.477235 3 H s 23 -1.137531 2 O d -2 + 8 -0.812803 1 H py 5 -0.804508 1 H py + 36 0.739335 3 H px 39 0.737454 3 H px center of mass -------------- - x = -0.08963072 y = 0.02021355 z = 0.00000000 + x = -0.08966734 y = 0.02021482 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.020118502709 0.479194859814 0.000000000000 - 0.479194859814 2.417798113829 0.000000000000 - 0.000000000000 0.000000000000 6.437916616538 + 4.020023828628 0.479152186669 0.000000000000 + 0.479152186669 2.418056130006 0.000000000000 + 0.000000000000 0.000000000000 6.438079958633 Multipole analysis of the density --------------------------------- @@ -5554,19 +5547,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.684722 0.310782 0.310782 0.063159 - 1 0 1 0 0.188904 -0.138935 -0.138935 0.466774 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + 1 1 0 0 0.684744 0.310947 0.310947 0.062851 + 1 0 1 0 0.188902 -0.138941 -0.138941 0.466784 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 2 0 0 -4.738611 -3.464508 -3.464508 2.190405 - 2 1 1 0 -0.330492 0.099843 0.099843 -0.530178 + 2 2 0 0 -4.738586 -3.464609 -3.464609 2.190632 + 2 1 1 0 -0.330463 0.099845 0.099845 -0.530153 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -3.512734 -3.753763 -3.753763 3.994792 + 2 0 2 0 -3.512827 -3.753763 -3.753763 3.994699 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -5.861520 -2.930760 -2.930760 0.000000 + 2 0 0 2 -5.861543 -2.930771 -2.930771 0.000000 - Parallel integral file used 7 records with 0 large values + Parallel integral file used 6 records with 0 large values HESSIAN: the one electron contributions are done in 0.0s @@ -5575,12 +5568,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 HESSIAN: 2-el 1st deriv. term done in 0.1s - HESSIAN: 2-el 2nd deriv. term done in 0.2s + HESSIAN: 2-el 2nd deriv. term done in 0.4s stpr_wrt_fd_from_sq: overwrite of existing file:./dft_bsse.hess stpr_wrt_fd_dipole: overwrite of existing file./dft_bsse.fd_ddipole - HESSIAN: the two electron contributions are done in 0.7s + HESSIAN: the two electron contributions are done in 1.3s NWChem CPHF Module ------------------ @@ -5596,11 +5589,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 max iterations = 50 max subspace = 90 - Local filesystem for scratch_dir Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 590460 + Max. records in memory = 5 Max. records in file = 57350 No. of bits per label = 8 No. of bits per value = 64 @@ -5609,9 +5601,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 File balance: exchanges= 0 moved= 0 time= 0.0 - Grid integrated density: 10.000000085131 + Grid integrated density: 10.000000085260 Requested integration accuracy: 0.10E-13 - SCF residual: 1.209961987287972E-004 + SCF residual: 1.170254101582567E-004 Iterative solution of linear equations @@ -5620,18 +5612,18 @@ Iterative solution of linear equations Maximum subspace 90 Iterations 50 Convergence 1.0D-04 - Start time 2.7 + Start time 4.6 iter nsub residual time ---- ------ -------- --------- - 1 9 1.59D-01 3.0 - 2 18 9.07D-02 3.3 - 3 27 1.66D-03 3.6 - 4 36 1.18D-04 4.0 - 5 45 4.14D-06 4.3 + 1 9 1.59D-01 5.1 + 2 18 9.07D-02 5.7 + 3 27 1.66D-03 6.2 + 4 36 1.18D-04 6.6 + 5 45 4.14D-06 7.1 - Parallel integral file used 7 records with 0 large values + Parallel integral file used 6 records with 0 large values HESSIAN: the CPHF contributions are done stpr_wrt_fd_from_sq: overwrite of existing file:./dft_bsse.hess @@ -5642,10 +5634,10 @@ Iterative solution of linear equations X vector of derivative dipole (au) [debye/angstrom] - d_dipole_x/ = 0.1976 [ 0.9489] + d_dipole_x/ = 0.1975 [ 0.9488] d_dipole_x/ = -0.0897 [ -0.4310] d_dipole_x/ = -0.0000 [ -0.0000] - d_dipole_x/ = -0.3216 [ -1.5448] + d_dipole_x/ = -0.3216 [ -1.5447] d_dipole_x/ = 0.0403 [ 0.1938] d_dipole_x/ = 0.0000 [ 0.0000] d_dipole_x/ = 0.1243 [ 0.5970] @@ -5654,25 +5646,25 @@ Iterative solution of linear equations Y vector of derivative dipole (au) [debye/angstrom] d_dipole_y/ = -0.0732 [ -0.3517] - d_dipole_y/ = 0.1918 [ 0.9215] + d_dipole_y/ = 0.1918 [ 0.9214] d_dipole_y/ = -0.0000 [ -0.0000] - d_dipole_y/ = 0.0403 [ 0.1933] - d_dipole_y/ = -0.4566 [ -2.1932] + d_dipole_y/ = 0.0402 [ 0.1933] + d_dipole_y/ = -0.4566 [ -2.1931] d_dipole_y/ = 0.0000 [ 0.0000] - d_dipole_y/ = 0.0329 [ 0.1582] - d_dipole_y/ = 0.2651 [ 1.2734] + d_dipole_y/ = 0.0330 [ 0.1583] + d_dipole_y/ = 0.2651 [ 1.2733] d_dipole_y/ = -0.0000 [ -0.0000] Z vector of derivative dipole (au) [debye/angstrom] - d_dipole_z/ = 0.0000 [ 0.0000] - d_dipole_z/ = -0.0000 [ -0.0000] + d_dipole_z/ = -0.0000 [ -0.0000] + d_dipole_z/ = 0.0000 [ 0.0000] d_dipole_z/ = 0.3143 [ 1.5097] - d_dipole_z/ = -0.0000 [ -0.0000] - d_dipole_z/ = -0.0000 [ -0.0000] - d_dipole_z/ = -0.6283 [ -3.0178] - d_dipole_z/ = 0.0000 [ 0.0000] - d_dipole_z/ = 0.0000 [ 0.0000] - d_dipole_z/ = 0.3143 [ 1.5096] + d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = -0.6283 [ -3.0177] + d_dipole_z/ = -0.0000 [ -0.0000] + d_dipole_z/ = -0.0000 [ -0.0000] + d_dipole_z/ = 0.3143 [ 1.5095] HESSIAN: the Hessian is done @@ -5680,30 +5672,30 @@ Iterative solution of linear equations ./dft_bsse.hess - + vdW contribution to hessian 1 2 3 4 5 6 7 8 1 0.1072 0.1595 -0.0000 -0.1144 -0.2001 0.0000 0.0072 0.0406 - 2 0.1595 0.4659 -0.0000 -0.1390 -0.4395 0.0000 -0.0205 -0.0264 - 3 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 - 4 -0.1144 -0.1390 -0.0000 0.4670 -0.0549 -0.0000 -0.3488 0.1926 - 5 -0.2001 -0.4395 -0.0000 -0.0549 0.6520 0.0000 0.2537 -0.2045 - 6 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0039 -0.0000 -0.0000 - 7 0.0072 -0.0205 0.0000 -0.3488 0.2537 -0.0000 0.3416 -0.2332 - 8 0.0406 -0.0264 0.0000 0.1926 -0.2045 -0.0000 -0.2332 0.2310 - 9 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 + 2 0.1595 0.4659 0.0000 -0.1390 -0.4394 0.0000 -0.0205 -0.0264 + 3 -0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 + 4 -0.1144 -0.1390 0.0000 0.4669 -0.0548 -0.0000 -0.3487 0.1926 + 5 -0.2001 -0.4394 0.0000 -0.0548 0.6519 0.0000 0.2536 -0.2045 + 6 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0040 0.0000 0.0000 + 7 0.0072 -0.0205 -0.0000 -0.3487 0.2536 0.0000 0.3415 -0.2332 + 8 0.0406 -0.0264 -0.0000 0.1926 -0.2045 0.0000 -0.2332 0.2310 + 9 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 9 - 1 0.0000 - 2 -0.0000 + 1 -0.0000 + 2 0.0000 3 -0.0000 4 0.0000 5 -0.0000 6 -0.0001 7 -0.0000 8 0.0000 - 9 0.0001 + 9 0.0002 1 2 3 4 5 6 7 8 1 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 @@ -5723,31 +5715,31 @@ Iterative solution of linear equations 1 2 3 4 5 6 7 8 1 0.1072 0.1595 -0.0000 -0.1144 -0.2001 0.0000 0.0072 0.0406 - 2 0.1595 0.4659 -0.0000 -0.1390 -0.4395 0.0000 -0.0205 -0.0264 - 3 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 - 4 -0.1144 -0.1390 -0.0000 0.4670 -0.0549 -0.0000 -0.3488 0.1926 - 5 -0.2001 -0.4395 -0.0000 -0.0549 0.6520 0.0000 0.2537 -0.2045 - 6 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0039 -0.0000 -0.0000 - 7 0.0072 -0.0205 0.0000 -0.3488 0.2537 -0.0000 0.3415 -0.2332 - 8 0.0406 -0.0264 0.0000 0.1926 -0.2045 -0.0000 -0.2332 0.2310 - 9 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 + 2 0.1595 0.4659 0.0000 -0.1390 -0.4394 0.0000 -0.0205 -0.0264 + 3 -0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 + 4 -0.1144 -0.1390 0.0000 0.4669 -0.0548 -0.0000 -0.3487 0.1926 + 5 -0.2001 -0.4394 0.0000 -0.0548 0.6519 0.0000 0.2536 -0.2045 + 6 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0040 0.0000 0.0000 + 7 0.0072 -0.0205 -0.0000 -0.3487 0.2536 0.0000 0.3415 -0.2332 + 8 0.0406 -0.0264 -0.0000 0.1926 -0.2045 0.0000 -0.2332 0.2309 + 9 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 9 - 1 0.0000 - 2 -0.0000 + 1 -0.0000 + 2 0.0000 3 -0.0000 4 0.0000 5 -0.0000 6 -0.0001 7 -0.0000 8 0.0000 - 9 0.0001 + 9 0.0002 stpr_wrt_fd_from_sq: overwrite of existing file:./dft_bsse.hess New hessian file vdw corrected has been written: ./dft_bsse.hess - + s6 = 1.00000000000000 vdw to hessian contribution is done @@ -5765,9 +5757,9 @@ Iterative solution of linear equations ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- - H 1 4.9583520D-01 1.6706050D+00 0.0000000D+00 1.0078250D+00 - O 2 -2.1153392D-01 -1.3409568D-02 0.0000000D+00 1.5994910D+01 - H 3 1.2595951D+00 -1.0965547D+00 0.0000000D+00 1.0078250D+00 + H 1 4.9585680D-01 1.6705877D+00 0.0000000D+00 1.0078250D+00 + O 2 -2.1157792D-01 -1.3408048D-02 0.0000000D+00 1.5994910D+01 + H 3 1.2596175D+00 -1.0965389D+00 0.0000000D+00 1.0078250D+00 -------------------------------------------------------------------------- @@ -5780,15 +5772,15 @@ Iterative solution of linear equations 1 2 3 4 5 6 7 8 9 ----- ----- ----- ----- ----- - 1 1.06330D+02 - 2 1.58228D+02 4.62289D+02 - 3 -2.68036D-11 -3.17529D-10 5.26825D-02 - 4 -2.84871D+01 -3.46196D+01 -2.07970D-10 2.91951D+01 - 5 -4.98266D+01 -1.09456D+02 -5.47506D-11 -3.43011D+00 4.07630D+01 - 6 1.35288D-11 1.60003D-10 2.88563D-03 -2.92292D-11 3.11824D-12 2.46360D-01 - 7 7.18370D+00 -2.03087D+01 3.71727D-10 -8.68655D+01 6.31817D+01 -1.76254D-10 3.38896D+02 - 8 4.02651D+01 -2.62105D+01 2.77453D-10 4.79748D+01 -5.09430D+01 -1.28827D-10 -2.31390D+02 2.29187D+02 - 9 1.49959D-11 -2.44717D-10 -2.79340D-02 3.63715D-11 -4.50883D-12 -1.98704D-02 -1.59305D-10 2.62692D-10 1.43332D-01 + 1 1.06340D+02 + 2 1.58232D+02 4.62268D+02 + 3 -2.47522D-11 2.38131D-12 5.42492D-02 + 4 -2.84894D+01 -3.46212D+01 4.24276D-10 2.91929D+01 + 5 -4.98278D+01 -1.09450D+02 2.27594D-10 -3.42658D+00 4.07591D+01 + 6 1.18621D-11 1.15329D-11 1.83600D-03 -7.04873D-11 9.40597D-12 2.47552D-01 + 7 7.18264D+00 -2.03067D+01 -6.05469D-10 -8.68547D+01 6.31688D+01 2.93257D-10 3.38854D+02 + 8 4.02654D+01 -2.62145D+01 -1.10933D-09 4.79623D+01 -5.09339D+01 5.33814D-10 -2.31340D+02 2.29154D+02 + 9 -8.93172D-12 9.03296D-12 -2.53196D-02 5.14139D-11 -7.18958D-11 -2.35958D-02 -1.98022D-10 2.79265D-10 1.55557D-01 @@ -5799,31 +5791,31 @@ Iterative solution of linear equations 1 2 3 4 5 6 - Frequency 34.38 52.40 62.38 72.08 81.34 113.70 + Frequency 35.69 53.93 64.12 72.08 81.85 113.74 - 1 0.00000 -0.64647 0.00000 0.22732 -0.00000 0.09772 - 2 -0.00000 0.27924 0.00000 0.06263 0.00000 0.16425 - 3 0.95760 0.00000 -0.27115 -0.00000 -0.04139 -0.00000 - 4 0.00000 -0.00243 0.00000 0.22712 -0.00000 -0.06399 - 5 0.00000 0.00869 0.00000 0.06264 0.00000 0.23200 - 6 0.00334 0.00000 0.04920 -0.00000 -0.24513 -0.00000 - 7 -0.00000 0.41137 0.00000 0.22750 0.00000 -0.16798 - 8 -0.00000 0.57081 0.00000 0.06304 0.00000 0.09101 - 9 0.27397 0.00000 0.93824 -0.00000 0.19205 -0.00000 + 1 -0.00000 -0.64610 -0.00000 0.22728 -0.00000 0.10038 + 2 0.00000 0.27994 0.00000 0.06264 0.00000 0.16309 + 3 0.96842 -0.00000 -0.22983 0.00000 0.03972 0.00000 + 4 -0.00000 -0.00269 -0.00000 0.22712 -0.00000 -0.06398 + 5 -0.00000 0.00964 0.00000 0.06263 0.00000 0.23196 + 6 0.00467 -0.00000 0.06155 0.00000 0.24230 0.00000 + 7 0.00000 0.41063 0.00000 0.22752 0.00000 -0.16966 + 8 0.00000 0.57116 0.00000 0.06306 0.00000 0.08868 + 9 0.23250 -0.00000 0.93771 0.00000 -0.24267 0.00000 7 8 9 - Frequency 1612.96 3766.45 3882.89 + Frequency 1613.03 3766.28 3882.70 - 1 -0.62705 0.22294 0.26495 - 2 0.25723 0.64665 0.63169 - 3 -0.00000 0.00000 0.00000 - 4 0.06527 -0.04768 0.01742 - 5 0.01803 -0.01249 -0.06493 - 6 0.00000 0.00000 0.00000 - 7 -0.40681 0.53351 -0.54121 - 8 -0.54278 -0.44854 0.39795 - 9 -0.00000 0.00000 0.00000 + 1 -0.62701 0.22265 0.26523 + 2 0.25724 0.64593 0.63242 + 3 0.00000 0.00000 0.00000 + 4 0.06527 -0.04770 0.01737 + 5 0.01803 -0.01241 -0.06495 + 6 -0.00000 0.00000 -0.00000 + 7 -0.40683 0.53413 -0.54061 + 8 -0.54281 -0.44898 0.39743 + 9 -0.00000 0.00000 -0.00000 @@ -5831,15 +5823,15 @@ Iterative solution of linear equations Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 34.380 || 0.000 -0.000 1.849 - 2 52.400 || -0.347 1.257 0.000 - 3 62.379 || -0.000 -0.000 0.858 - 4 72.081 || 0.001 0.001 -0.000 - 5 81.342 || -0.000 0.000 0.967 - 6 113.699 || 0.087 -0.315 -0.000 - 7 1612.957 || 1.175 0.325 0.000 - 8 3766.451 || 0.216 0.049 0.000 - 9 3882.894 || -0.289 1.056 0.000 + 1 35.691 || -0.000 0.000 1.799 + 2 53.935 || -0.347 1.256 -0.000 + 3 64.121 || -0.000 0.000 0.883 + 4 72.078 || 0.001 0.001 0.000 + 5 81.855 || 0.000 -0.000 1.038 + 6 113.744 || 0.088 -0.320 0.000 + 7 1613.029 || 1.175 0.325 -0.000 + 8 3766.276 || 0.217 0.048 -0.000 + 9 3882.696 || -0.289 1.056 -0.000 ---------------------------------------------------------------------------- @@ -5850,15 +5842,15 @@ Iterative solution of linear equations Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 34.380 || 0.148219 3.420 144.491 31.949 - 2 52.400 || 0.073730 1.701 71.876 15.893 - 3 62.379 || 0.031946 0.737 31.142 6.886 - 4 72.081 || 0.000000 0.000 0.000 0.000 - 5 81.342 || 0.040545 0.935 39.526 8.740 - 6 113.699 || 0.004627 0.107 4.510 0.997 - 7 1612.957 || 0.064392 1.486 62.772 13.880 - 8 3766.451 || 0.002131 0.049 2.078 0.459 - 9 3882.894 || 0.051936 1.198 50.630 11.195 + 1 35.691 || 0.140260 3.236 136.732 30.236 + 2 53.935 || 0.073580 1.698 71.729 15.862 + 3 64.121 || 0.033778 0.779 32.929 7.282 + 4 72.078 || 0.000000 0.000 0.000 0.000 + 5 81.855 || 0.046660 1.076 45.487 10.059 + 6 113.744 || 0.004780 0.110 4.659 1.030 + 7 1613.029 || 0.064385 1.485 62.766 13.880 + 8 3766.276 || 0.002132 0.049 2.079 0.460 + 9 3882.696 || 0.051923 1.198 50.617 11.193 ---------------------------------------------------------------------------- @@ -5868,7 +5860,7 @@ Iterative solution of linear equations Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- - Projected Nuclear Hessian trans-rot subspace norm:8.4741D-33 + Projected Nuclear Hessian trans-rot subspace norm:2.2774D-32 (should be close to zero!) -------------------------------------------------------- @@ -5878,39 +5870,39 @@ Iterative solution of linear equations 1 2 3 4 5 6 7 8 9 ----- ----- ----- ----- ----- - 1 1.06820D+02 - 2 1.58683D+02 4.63175D+02 - 3 1.00190D-25 -1.75333D-25 0.00000D+00 - 4 -2.86345D+01 -3.45701D+01 -2.51494D-26 2.90577D+01 - 5 -5.00323D+01 -1.09831D+02 1.25747D-26 -3.36921D+00 4.04167D+01 - 6 -2.51494D-26 6.28734D-27 4.21936D-19 1.26258D-26 3.15645D-27 0.00000D+00 - 7 7.25442D+00 -2.09625D+01 5.00951D-26 -8.71259D+01 6.34546D+01 -2.51494D-26 3.39838D+02 - 8 4.06361D+01 -2.56305D+01 1.00190D-25 4.79924D+01 -5.11817D+01 -2.51494D-26 -2.31828D+02 2.29528D+02 - 9 2.73958D-26 -1.72502D-25 -3.36183D-18 -8.42405D-27 8.54685D-27 0.00000D+00 -2.73958D-26 1.24846D-25 0.00000D+00 + 1 1.06834D+02 + 2 1.58689D+02 4.63153D+02 + 3 -6.01141D-25 2.25428D-25 0.00000D+00 + 4 -2.86375D+01 -3.45717D+01 2.51494D-25 2.90556D+01 + 5 -5.00349D+01 -1.09824D+02 1.00597D-25 -3.36571D+00 4.04124D+01 + 6 -5.02987D-26 5.02987D-26 2.10968D-19 1.42040D-26 -6.31290D-27 0.00000D+00 + 7 7.25261D+00 -2.09619D+01 -2.00380D-25 -8.71144D+01 6.34433D+01 5.02987D-26 3.39794D+02 + 8 4.06404D+01 -2.56352D+01 -6.01141D-25 4.79801D+01 -5.11710D+01 -1.00597D-25 -2.31784D+02 2.29491D+02 + 9 -1.50285D-25 1.28369D-25 0.00000D+00 6.28734D-26 3.14367D-27 0.00000D+00 -8.76664D-26 -1.50285D-25 0.00000D+00 center of mass -------------- - x = -0.08963072 y = 0.02021355 z = 0.00000000 + x = -0.08966734 y = 0.02021482 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.020118502709 0.479194859814 0.000000000000 - 0.479194859814 2.417798113829 0.000000000000 - 0.000000000000 0.000000000000 6.437916616538 + 4.020023828628 0.479152186669 0.000000000000 + 0.479152186669 2.418056130006 0.000000000000 + 0.000000000000 0.000000000000 6.438079958633 Rotational Constants -------------------- - A= 26.340916 cm-1 ( 37.897856 K) - B= 14.497361 cm-1 ( 20.858002 K) - C= 9.350878 cm-1 ( 13.453528 K) + A= 26.337979 cm-1 ( 37.893629 K) + B= 14.497680 cm-1 ( 20.858462 K) + C= 9.350641 cm-1 ( 13.453186 K) Temperature = 298.15K frequency scaling parameter = 1.0000 - Zero-Point correction to Energy = 13.253 kcal/mol ( 0.021120 au) + Zero-Point correction to Energy = 13.253 kcal/mol ( 0.021119 au) Thermal correction to Energy = 15.031 kcal/mol ( 0.023954 au) - Thermal correction to Enthalpy = 15.624 kcal/mol ( 0.024898 au) + Thermal correction to Enthalpy = 15.623 kcal/mol ( 0.024897 au) Total Entropy = 46.484 cal/mol-K - Translational = 34.593 cal/mol-K (mol. weight = 18.0106) @@ -5931,30 +5923,30 @@ Iterative solution of linear equations 1 2 3 4 5 6 - P.Frequency -0.00 0.00 0.00 0.00 0.00 0.00 + P.Frequency -0.00 -0.00 0.00 0.00 0.00 0.00 - 1 -0.65758 0.00000 0.00000 0.00000 0.12775 0.17284 - 2 0.28062 0.00000 0.00000 0.00000 0.04228 0.16802 - 3 0.00000 0.99611 0.00000 0.00000 0.00000 0.00000 - 4 -0.02535 0.00000 0.00000 0.00000 0.23464 0.00150 - 5 0.01505 0.00000 0.00000 0.00000 -0.00262 0.24000 - 6 0.00000 0.00000 0.25004 0.00000 0.00000 0.00000 - 7 0.38130 0.00000 0.00000 0.00000 0.30338 -0.10871 - 8 0.56736 0.00000 0.00000 0.00000 0.09075 0.09032 - 9 0.00000 0.00000 0.00000 0.99611 0.00000 0.00000 + 1 0.17283 0.12776 0.00000 0.00000 0.00000 -0.65757 + 2 0.16802 0.04228 0.00000 0.00000 0.00000 0.28064 + 3 0.00000 0.00000 0.99611 0.00000 0.00000 0.00000 + 4 0.00150 0.23464 0.00000 0.00000 0.00000 -0.02535 + 5 0.24000 -0.00262 0.00000 0.00000 0.00000 0.01505 + 6 0.00000 0.00000 0.00000 0.25004 0.00000 0.00000 + 7 -0.10871 0.30338 0.00000 0.00000 0.00000 0.38129 + 8 0.09031 0.09075 0.00000 0.00000 0.00000 0.56737 + 9 0.00000 0.00000 0.00000 0.00000 0.99611 0.00000 7 8 9 - P.Frequency 1617.36 3767.45 3890.18 + P.Frequency 1617.43 3767.28 3889.99 - 1 -0.62726 0.22364 0.26486 - 2 0.25792 0.64673 0.63142 + 1 -0.62726 0.22337 0.26513 + 2 0.25794 0.64605 0.63210 3 0.00000 0.00000 0.00000 - 4 0.06512 -0.04771 0.01743 - 5 0.01796 -0.01253 -0.06488 + 4 0.06512 -0.04773 0.01738 + 5 0.01796 -0.01246 -0.06489 6 0.00000 0.00000 0.00000 - 7 -0.40626 0.53363 -0.54146 - 8 -0.54293 -0.44786 0.39824 + 7 -0.40626 0.53421 -0.54090 + 8 -0.54293 -0.44828 0.39775 9 0.00000 0.00000 0.00000 @@ -5963,15 +5955,15 @@ Iterative solution of linear equations Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 -0.000 || -0.341 1.235 0.000 - 2 0.000 || -0.000 -0.000 1.504 - 3 0.000 || 0.000 0.000 -0.755 - 4 0.000 || -0.000 -0.000 1.504 - 5 0.000 || -0.057 0.209 0.000 - 6 0.000 || 0.092 -0.334 -0.000 - 7 1617.356 || -1.175 -0.324 -0.000 - 8 3767.451 || 0.217 0.050 0.000 - 9 3890.176 || -0.289 1.056 0.000 + 1 -0.000 || 0.092 -0.334 0.000 + 2 -0.000 || -0.057 0.209 -0.000 + 3 0.000 || -0.000 -0.000 1.504 + 4 0.000 || 0.000 0.000 -0.755 + 5 0.000 || -0.000 -0.000 1.504 + 6 0.000 || -0.341 1.235 -0.000 + 7 1617.428 || -1.175 -0.324 0.000 + 8 3767.277 || 0.217 0.049 -0.000 + 9 3889.990 || -0.289 1.056 -0.000 ---------------------------------------------------------------------------- @@ -5982,22 +5974,22 @@ Iterative solution of linear equations Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -0.000 || 0.071115 1.641 69.327 15.329 - 2 0.000 || 0.098024 2.261 95.559 21.130 - 3 0.000 || 0.024679 0.569 24.058 5.320 - 4 0.000 || 0.098006 2.261 95.541 21.126 - 5 0.000 || 0.002030 0.047 1.979 0.438 - 6 0.000 || 0.005211 0.120 5.080 1.123 - 7 1617.356 || 0.064371 1.485 62.752 13.875 - 8 3767.451 || 0.002152 0.050 2.098 0.464 - 9 3890.176 || 0.051937 1.198 50.631 11.195 + 1 -0.000 || 0.005212 0.120 5.081 1.123 + 2 -0.000 || 0.002030 0.047 1.979 0.438 + 3 0.000 || 0.098020 2.261 95.555 21.130 + 4 0.000 || 0.024678 0.569 24.057 5.320 + 5 0.000 || 0.098000 2.261 95.536 21.126 + 6 0.000 || 0.071118 1.641 69.329 15.331 + 7 1617.428 || 0.064364 1.485 62.746 13.875 + 8 3767.277 || 0.002153 0.050 2.098 0.464 + 9 3889.990 || 0.051923 1.198 50.617 11.193 ---------------------------------------------------------------------------- vib:animation F - Task times cpu: 2.8s wall: 2.8s + Task times cpu: 4.2s wall: 4.7s NWChem Input Module @@ -6043,7 +6035,7 @@ Iterative solution of linear equations Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 + Maximum number of iterations: 30 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-07 @@ -6067,8 +6059,8 @@ Iterative solution of linear equations --- ---------- --------- --------- --------- H 0.35 60 15.0 590 O 0.60 70 12.0 590 - X O 0.00 0 0.0 0 - X H 0.00 0 0.0 0 + X O 0.00 70 0.0 590 + X H 0.00 60 0.0 590 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 @@ -6085,7 +6077,7 @@ Iterative solution of linear equations Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters + dE off: 2 iters 30 iters 30 iters Screening Tolerance Information @@ -6100,13 +6092,16 @@ Iterative solution of linear equations --------------------- DFT-D3 Model - s6 scale factor : 1.000000000000 - s8 scale factor : 0.844325150000 - sr6 scale factor : 1.177559540000 - sr8 scale factor : 1.000000000000 - vdW contrib : -0.000001987119 + s8 scale factor : 1.000000000000 + sr6 scale factor : 0.844325150000 + sr8 scale factor : 1.177559540000 + vdW contrib : 1.000000000000 + DFT-D3 Model + s8 scale factor : -0.000001987119 + sr6 scale factor : + Loading old vectors from job with title : H2O @@ -6125,13 +6120,12 @@ H2O 6 a' 7 a' 8 a' 9 a" 10 a' 11 a' 12 a' 13 a' 14 a" 15 a' - Time after variat. SCF: 4.3 - Time prior to 1st pass: 4.3 - Local filesystem for scratch_dir + Time after variat. SCF: 7.1 + Time prior to 1st pass: 7.1 Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 590460 + Max. records in memory = 4 Max. records in file = 57350 No. of bits per label = 8 No. of bits per value = 64 @@ -6140,50 +6134,49 @@ H2O File balance: exchanges= 0 moved= 0 time= 0.0 - Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 3148870 + Max. records in memory = 15 Max. recs in file = 305850 - Grid integrated density: 9.999999895429 + Grid integrated density: 9.999999895431 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.80 25802282 - Stack Space remaining (MW): 26.21 26214012 + Heap Space remaining (MW): 12.66 12658216 + Stack Space remaining (MW): 13.11 13106812 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4154361427 -8.60D+01 5.76D-03 4.17D-02 4.4 - Grid integrated density: 9.999999895005 + d= 0,ls=0.0,diis 1 -76.4154359749 -8.60D+01 5.76D-03 4.17D-02 7.3 + Grid integrated density: 9.999999895004 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4197002114 -4.26D-03 1.25D-03 2.88D-03 4.4 - Grid integrated density: 9.999999899274 + d= 0,ls=0.0,diis 2 -76.4196999597 -4.26D-03 1.25D-03 2.88D-03 7.3 + Grid integrated density: 9.999999899275 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 3 -76.4196989300 1.28D-06 6.53D-04 3.11D-03 4.5 + d= 0,ls=0.0,diis 3 -76.4196986309 1.33D-06 6.54D-04 3.11D-03 7.4 Grid integrated density: 9.999999896590 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 4 -76.4199753540 -2.76D-04 1.59D-04 2.03D-04 4.5 + d= 0,ls=0.0,diis 4 -76.4199753516 -2.77D-04 1.59D-04 2.03D-04 7.5 Grid integrated density: 9.999999896873 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 5 -76.4199943677 -1.90D-05 1.46D-05 9.16D-07 4.6 + d= 0,ls=0.0,diis 5 -76.4199943676 -1.90D-05 1.46D-05 9.16D-07 7.5 Grid integrated density: 9.999999896889 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 6 -76.4199944676 -1.00D-07 1.48D-06 1.76D-08 4.6 + d= 0,ls=0.0,diis 6 -76.4199944675 -1.00D-07 1.48D-06 1.76D-08 7.6 - Total DFT energy = -76.419994467625 - One electron energy = -123.650933689841 - Coulomb energy = 46.952973540945 - Exchange-Corr. energy = -9.355502689550 + Total DFT energy = -76.419994467537 + One electron energy = -123.650933671935 + Coulomb energy = 46.952973522779 + Exchange-Corr. energy = -9.355502689202 Nuclear repulsion energy = 9.633470357940 Dispersion correction = -0.000001987119 Numeric. integr. density = 9.999999896889 - Total iterative time = 0.3s + Total iterative time = 0.5s @@ -6200,23 +6193,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.877874D+01 Symmetry=a' - MO Center= -1.2D-01, -4.2D-02, -5.1D-28, r^2= 1.5D-02 + MO Center= -1.2D-01, -4.2D-02, -4.8D-28, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.004695 2 O s Vector 2 Occ=2.000000D+00 E=-9.721540D-01 Symmetry=a' - MO Center= 1.2D-01, -3.8D-03, 1.0D-16, r^2= 4.7D-01 + MO Center= 1.2D-01, -3.8D-03, 1.1D-17, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.440323 2 O s 12 0.303749 2 O s 33 0.283841 3 H s 1 0.215092 1 H s - 14 0.134368 2 O px 13 0.064163 2 O s + 14 0.134368 2 O px 13 0.064162 2 O s 5 -0.042706 1 H py 2 -0.040684 1 H s 36 -0.036829 3 H px 17 -0.035430 2 O px Vector 3 Occ=2.000000D+00 E=-4.849896D-01 Symmetry=a' - MO Center= 7.4D-02, 7.0D-02, -8.4D-18, r^2= 7.3D-01 + MO Center= 7.4D-02, 7.0D-02, -9.5D-17, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.497805 2 O py 33 -0.376680 3 H s @@ -6226,7 +6219,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.039764 2 O px 28 -0.038679 2 O d -2 Vector 4 Occ=2.000000D+00 E=-3.675126D-01 Symmetry=a' - MO Center= -2.0D-01, -5.7D-02, 9.7D-17, r^2= 7.2D-01 + MO Center= -2.0D-01, -5.7D-02, -2.6D-16, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.513956 2 O px 12 -0.377753 2 O s @@ -6236,7 +6229,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 0.081844 2 O py 2 0.075233 1 H s Vector 5 Occ=2.000000D+00 E=-2.719388D-01 Symmetry=a" - MO Center= -6.7D-02, -2.9D-02, 1.0D-15, r^2= 7.2D-01 + MO Center= -6.7D-02, -2.9D-02, -3.1D-15, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.631601 2 O pz 19 0.411028 2 O pz @@ -6245,7 +6238,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.027386 1 H pz Vector 6 Occ=0.000000D+00 E=-3.399343D-02 Symmetry=a' - MO Center= 7.4D-01, 4.0D-01, -6.6D-15, r^2= 6.6D+00 + MO Center= 7.4D-01, 4.0D-01, -6.2D-15, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.564879 1 H s 35 0.404977 3 H s @@ -6255,7 +6248,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.116019 2 O px 15 -0.083693 2 O py Vector 7 Occ=0.000000D+00 E= 2.239889D-02 Symmetry=a' - MO Center= 7.7D-01, -4.6D-03, 1.2D-17, r^2= 1.2D+01 + MO Center= 7.7D-01, -4.6D-03, -7.6D-16, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -2.615608 3 H s 3 2.476397 1 H s @@ -6265,7 +6258,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 0.108780 2 O px 17 0.045144 2 O px Vector 8 Occ=0.000000D+00 E= 8.969251D-02 Symmetry=a' - MO Center= -4.6D-01, 1.7D-01, -5.8D-15, r^2= 9.2D+00 + MO Center= -4.6D-01, 1.7D-01, 5.9D-15, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.063674 2 O s 20 1.366660 2 O px @@ -6275,7 +6268,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 0.253530 2 O s 14 -0.224069 2 O px Vector 9 Occ=0.000000D+00 E= 1.060171D-01 Symmetry=a" - MO Center= -2.6D-01, -5.3D-02, 5.1D-15, r^2= 5.9D+00 + MO Center= -2.6D-01, -5.3D-02, 1.4D-14, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.270768 2 O pz 19 -0.269488 2 O pz @@ -6283,7 +6276,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.106929 1 H pz 31 -0.036759 2 O d 1 Vector 10 Occ=0.000000D+00 E= 1.217484D-01 Symmetry=a' - MO Center= 1.6D-01, 5.9D-01, 1.1D-14, r^2= 7.8D+00 + MO Center= 1.6D-01, 5.9D-01, -4.5D-15, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.464743 2 O s 3 -1.291514 1 H s @@ -6293,7 +6286,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 -0.175137 2 O s 1 0.167972 1 H s Vector 11 Occ=0.000000D+00 E= 1.470176D-01 Symmetry=a' - MO Center= 9.4D-01, -5.9D-01, 2.0D-16, r^2= 8.1D+00 + MO Center= 9.4D-01, -5.9D-01, -1.2D-15, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.967939 3 H s 3 -2.282009 1 H s @@ -6303,7 +6296,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -0.327648 2 O px 2 -0.315043 1 H s Vector 12 Occ=0.000000D+00 E= 1.660276D-01 Symmetry=a' - MO Center= -5.0D-01, 2.7D-02, 1.6D-15, r^2= 7.2D+00 + MO Center= -5.0D-01, 2.7D-02, -2.3D-16, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.639239 1 H s 21 -2.540165 2 O py @@ -6313,7 +6306,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 -0.274679 1 H py 1 0.207586 1 H s Vector 13 Occ=0.000000D+00 E= 2.260344D-01 Symmetry=a' - MO Center= 3.1D-01, 8.0D-02, -7.0D-16, r^2= 4.3D+00 + MO Center= 3.1D-01, 8.0D-02, -2.9D-16, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.844801 2 O s 34 -2.124089 3 H s @@ -6323,7 +6316,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -0.237116 3 H s 39 0.220193 3 H px Vector 14 Occ=0.000000D+00 E= 2.631099D-01 Symmetry=a' - MO Center= 4.3D-03, -2.7D-02, -5.4D-15, r^2= 5.4D+00 + MO Center= 4.3D-03, -2.7D-02, 2.8D-15, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.213130 2 O s 34 -2.869622 3 H s @@ -6333,7 +6326,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 0.427265 2 O py 3 -0.372485 1 H s Vector 15 Occ=0.000000D+00 E= 2.663385D-01 Symmetry=a" - MO Center= 4.2D-01, 4.0D-01, -2.5D-15, r^2= 3.7D+00 + MO Center= 4.2D-01, 4.0D-01, 1.5D-15, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.382518 1 H pz 41 -0.929927 3 H pz @@ -6342,7 +6335,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 -0.026962 2 O pz Vector 16 Occ=0.000000D+00 E= 2.950059D-01 Symmetry=a" - MO Center= 4.1D-01, -1.4D-01, -3.1D-16, r^2= 4.2D+00 + MO Center= 4.1D-01, -1.4D-01, -2.4D-15, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.427607 3 H pz 22 -1.219200 2 O pz @@ -6351,7 +6344,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 0.030822 3 H pz Vector 17 Occ=0.000000D+00 E= 4.384236D-01 Symmetry=a' - MO Center= 4.3D-01, 7.9D-02, -6.6D-19, r^2= 5.3D+00 + MO Center= 4.3D-01, 7.9D-02, -2.8D-16, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 2.878164 3 H py 2 -2.054105 1 H s @@ -6361,7 +6354,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 0.593537 3 H px 20 0.553286 2 O px Vector 18 Occ=0.000000D+00 E= 4.791258D-01 Symmetry=a' - MO Center= 4.4D-01, 9.4D-01, -1.3D-16, r^2= 4.3D+00 + MO Center= 4.4D-01, 9.4D-01, 1.1D-15, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 -4.903471 2 O s 2 4.867974 1 H s @@ -6371,7 +6364,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 -0.450646 2 O py 34 0.445513 3 H s Vector 19 Occ=0.000000D+00 E= 5.196676D-01 Symmetry=a' - MO Center= 5.0D-01, -4.4D-01, 2.5D-16, r^2= 5.1D+00 + MO Center= 5.0D-01, -4.4D-01, -2.2D-16, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 11.461578 3 H s 2 -8.345489 1 H s @@ -6381,7 +6374,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 -1.279840 1 H s 18 1.251239 2 O py Vector 20 Occ=0.000000D+00 E= 5.821444D-01 Symmetry=a' - MO Center= 1.6D-01, 4.9D-02, 9.8D-17, r^2= 3.5D+00 + MO Center= 1.6D-01, 4.9D-02, -2.9D-16, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 5.984260 1 H s 34 -3.745454 3 H s @@ -6391,7 +6384,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 0.585082 1 H s 1 -0.511289 1 H s Vector 21 Occ=0.000000D+00 E= 7.403762D-01 Symmetry=a' - MO Center= 1.6D-01, -1.0D-02, 3.7D-15, r^2= 2.8D+00 + MO Center= 1.6D-01, -1.0D-02, -7.3D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.990698 2 O s 2 -3.670219 1 H s @@ -6401,7 +6394,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 0.438157 2 O py 8 0.424308 1 H py Vector 22 Occ=0.000000D+00 E= 8.703880D-01 Symmetry=a" - MO Center= -4.1D-01, -1.3D-01, 7.0D-15, r^2= 2.0D+00 + MO Center= -4.1D-01, -1.3D-01, -9.2D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.030260 2 O d 1 22 -0.811599 2 O pz @@ -6411,7 +6404,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.026915 3 H pz Vector 23 Occ=0.000000D+00 E= 8.893707D-01 Symmetry=a' - MO Center= -2.1D-01, -7.5D-02, -1.2D-14, r^2= 2.2D+00 + MO Center= -2.1D-01, -7.5D-02, 1.6D-14, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.420212 2 O s 2 -1.238371 1 H s @@ -6421,7 +6414,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 0.455715 2 O s 20 -0.327402 2 O px Vector 24 Occ=0.000000D+00 E= 9.197427D-01 Symmetry=a" - MO Center= 5.2D-03, 7.3D-02, 2.1D-16, r^2= 2.1D+00 + MO Center= 5.2D-03, 7.3D-02, -3.7D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.167098 2 O d -1 41 0.858059 3 H pz @@ -6431,7 +6424,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.028614 3 H pz Vector 25 Occ=0.000000D+00 E= 1.004427D+00 Symmetry=a' - MO Center= -8.9D-03, -7.6D-02, 3.7D-15, r^2= 2.2D+00 + MO Center= -8.9D-03, -7.6D-02, -5.5D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.313512 2 O s 34 -3.140752 3 H s @@ -6441,7 +6434,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 -0.577511 2 O px 18 0.526662 2 O py Vector 26 Occ=0.000000D+00 E= 1.149935D+00 Symmetry=a" - MO Center= 2.4D-01, 9.6D-03, 1.2D-16, r^2= 1.6D+00 + MO Center= 2.4D-01, 9.6D-03, -6.1D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.671467 2 O pz 16 -0.941389 2 O pz @@ -6450,7 +6443,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.046633 3 H pz 29 0.036675 2 O d -1 Vector 27 Occ=0.000000D+00 E= 1.166149D+00 Symmetry=a' - MO Center= -3.2D-01, 1.1D-01, 1.1D-17, r^2= 2.0D+00 + MO Center= -3.2D-01, 1.1D-01, 6.1D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 5.860940 3 H s 2 -4.813408 1 H s @@ -6460,7 +6453,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 0.851569 2 O py 7 0.739169 1 H px Vector 28 Occ=0.000000D+00 E= 1.308930D+00 Symmetry=a' - MO Center= -6.8D-02, -2.0D-01, -1.3D-15, r^2= 1.7D+00 + MO Center= -6.8D-02, -2.0D-01, 1.6D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 2.256322 3 H s 2 -1.808351 1 H s @@ -6470,7 +6463,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.761992 2 O s 13 0.622042 2 O s Vector 29 Occ=0.000000D+00 E= 1.700603D+00 Symmetry=a" - MO Center= 2.3D-01, 3.1D-01, -7.3D-17, r^2= 1.3D+00 + MO Center= 2.3D-01, 3.1D-01, -1.7D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.111278 1 H pz 29 -0.807136 2 O d -1 @@ -6480,7 +6473,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 0.057376 2 O pz 22 0.046163 2 O pz Vector 30 Occ=0.000000D+00 E= 1.730178D+00 Symmetry=a' - MO Center= 2.3D-01, 1.6D-01, 9.2D-17, r^2= 1.8D+00 + MO Center= 2.3D-01, 1.6D-01, -8.5D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 2.040708 3 H s 2 -1.698907 1 H s @@ -6490,7 +6483,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 0.744632 2 O d -2 33 0.675529 3 H s Vector 31 Occ=0.000000D+00 E= 1.848155D+00 Symmetry=a" - MO Center= 4.1D-01, -6.1D-02, 1.4D-19, r^2= 1.3D+00 + MO Center= 4.1D-01, -6.1D-02, 5.5D-19, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.262158 3 H pz 19 -0.927729 2 O pz @@ -6500,7 +6493,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 29 -0.030661 2 O d -1 Vector 32 Occ=0.000000D+00 E= 1.946978D+00 Symmetry=a' - MO Center= 1.6D-01, 6.5D-02, -1.7D-16, r^2= 1.6D+00 + MO Center= 1.6D-01, 6.5D-02, 2.1D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.192181 2 O s 13 1.837739 2 O s @@ -6510,7 +6503,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 36 0.718633 3 H px 28 -0.674130 2 O d -2 Vector 33 Occ=0.000000D+00 E= 2.139299D+00 Symmetry=a' - MO Center= 2.9D-01, 5.3D-01, -3.9D-17, r^2= 1.1D+00 + MO Center= 2.9D-01, 5.3D-01, 5.1D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.924394 1 H s 34 -1.722869 3 H s @@ -6520,7 +6513,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 0.528138 2 O s 12 -0.496447 2 O s Vector 34 Occ=0.000000D+00 E= 2.302577D+00 Symmetry=a' - MO Center= 2.5D-01, 6.9D-02, -1.0D-16, r^2= 1.6D+00 + MO Center= 2.5D-01, 6.9D-02, 1.0D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 6.186778 3 H s 2 -5.026165 1 H s @@ -6530,7 +6523,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -1.457328 3 H px 17 -1.189991 2 O px Vector 35 Occ=0.000000D+00 E= 2.408365D+00 Symmetry=a' - MO Center= 4.6D-01, -2.8D-01, 1.8D-16, r^2= 1.1D+00 + MO Center= 4.6D-01, -2.8D-01, -2.5D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -1.871670 2 O s 2 1.816640 1 H s @@ -6540,7 +6533,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 -0.753152 2 O d -2 10 0.700402 2 O s Vector 36 Occ=0.000000D+00 E= 2.634073D+00 Symmetry=a' - MO Center= 1.2D-01, 3.0D-02, 1.4D-16, r^2= 1.6D+00 + MO Center= 1.2D-01, 3.0D-02, -2.5D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 5.528854 2 O s 13 4.327622 2 O s @@ -6550,7 +6543,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 -1.088227 2 O d 0 18 0.945839 2 O py Vector 37 Occ=0.000000D+00 E= 3.180528D+00 Symmetry=a" - MO Center= -1.2D-01, -3.5D-02, -7.6D-19, r^2= 7.6D-01 + MO Center= -1.2D-01, -3.5D-02, -2.8D-18, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.943513 2 O d 1 24 -0.737738 2 O d -1 @@ -6560,7 +6553,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 0.144510 2 O pz 38 0.094229 3 H pz Vector 38 Occ=0.000000D+00 E= 3.212120D+00 Symmetry=a' - MO Center= -8.2D-02, -4.9D-02, -1.6D-17, r^2= 7.9D-01 + MO Center= -8.2D-02, -4.9D-02, 1.1D-17, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.021370 2 O d 2 2 -0.806719 1 H s @@ -6570,7 +6563,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 37 -0.288145 3 H py 18 0.248324 2 O py Vector 39 Occ=0.000000D+00 E= 3.214831D+00 Symmetry=a" - MO Center= -7.3D-02, -4.5D-02, -9.2D-18, r^2= 7.7D-01 + MO Center= -7.3D-02, -4.5D-02, -3.1D-16, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.954737 2 O d -1 26 0.746652 2 O d 1 @@ -6580,7 +6573,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.067104 1 H pz 19 0.043911 2 O pz Vector 40 Occ=0.000000D+00 E= 3.516135D+00 Symmetry=a' - MO Center= -3.3D-02, 2.5D-02, 1.1D-19, r^2= 9.3D-01 + MO Center= -3.3D-02, 2.5D-02, -3.8D-18, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.166754 2 O s 13 2.060038 2 O s @@ -6590,7 +6583,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.975025 1 H py 18 0.810372 2 O py Vector 41 Occ=0.000000D+00 E= 3.895888D+00 Symmetry=a' - MO Center= -2.8D-02, -4.8D-02, -1.1D-17, r^2= 8.7D-01 + MO Center= -2.8D-02, -4.8D-02, 3.3D-18, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 3.659214 3 H s 2 -2.426206 1 H s @@ -6619,20 +6612,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.709302 0.354651 0.354651 -0.000000 1 0 1 0 0.235375 0.117687 0.117687 0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 2 2 0 0 -4.612757 -3.379021 -3.379021 2.145285 2 1 1 0 -0.180757 -0.051478 -0.051478 -0.077800 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -3.754358 -3.547675 -3.547675 3.340991 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -5.754109 -2.877055 -2.877055 0.000000 - Parallel integral file used 8 records with 0 large values + Parallel integral file used 6 records with 0 large values - Task times cpu: 0.3s wall: 0.3s + Task times cpu: 0.5s wall: 0.5s NWChem Input Module @@ -6658,7 +6651,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 5.0D-06 - maximum number of steps (nptopt) = 40 + maximum number of steps (nptopt) = 20 initial hessian option (inhess) = 0 line search option (linopt) = 1 hessian update option (modupd) = 1 @@ -6759,7 +6752,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 The DFT is already converged - Total DFT energy = -76.419994467625 + Total DFT energy = -76.419994467537 General Information @@ -6773,7 +6766,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 + Maximum number of iterations: 30 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-07 @@ -6797,8 +6790,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --- ---------- --------- --------- --------- H 0.35 60 15.0 590 O 0.60 70 12.0 590 - X O 0.00 0 0.0 0 - X H 0.00 0 0.0 0 + X O 0.00 70 0.0 590 + X H 0.00 60 0.0 590 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 @@ -6815,7 +6808,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters + dE off: 2 iters 30 iters 30 iters Screening Tolerance Information @@ -6856,15 +6849,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.05 | + | CPU | 0.00 | 0.13 | ---------------------------------------- - | WALL | 0.00 | 0.05 | + | WALL | 0.00 | 0.14 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -76.41999447 0.0D+00 0.13615 0.03967 0.00000 0.00000 4.7 +@ 0 -76.41999447 0.0D+00 0.13615 0.03967 0.00000 0.00000 7.9 @@ -6889,8 +6882,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 Bend a6 6 4 3 110.73000 -0.00000 12 Torsion d6 6 4 3 2 -58.09000 -0.00000 - Restricting large step in mode 4 eval= 5.0D-02 step= 3.4D-01 new= 3.0D-01 - Restricting large step in mode 12 eval= 4.3D-01 step= 3.2D-01 new= 3.0D-01 + Restricting large step in mode 2 eval= 4.3D-01 step= 3.2D-01 new= 3.0D-01 + Restricting large step in mode 3 eval= 5.0D-02 step= 3.4D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 1.00 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -6933,7 +6927,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 + Maximum number of iterations: 30 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-07 @@ -6955,10 +6949,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - H 0.35 60 16.0 590 + H 0.35 60 15.0 590 O 0.60 70 12.0 590 - X O 0.00 0 0.0 0 - X H 0.00 0 0.0 0 + X O 0.00 70 0.0 590 + X H 0.00 60 0.0 590 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 @@ -6975,7 +6969,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters + dE off: 2 iters 30 iters 30 iters Screening Tolerance Information @@ -6990,13 +6984,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------- DFT-D3 Model - s6 scale factor : 1.000000000000 - s8 scale factor : 0.844325150000 - sr6 scale factor : 1.177559540000 - sr8 scale factor : 1.000000000000 - vdW contrib : -0.000006333594 + s8 scale factor : 1.000000000000 + sr6 scale factor : 0.844325150000 + sr8 scale factor : 1.177559540000 + vdW contrib : 1.000000000000 + DFT-D3 Model + s8 scale factor : -0.000006333594 + sr6 scale factor : + Loading old vectors from job with title : H2O with Xs @@ -7015,13 +7012,12 @@ H2O with Xs 6 a' 7 a' 8 a' 9 a" 10 a' 11 a' 12 a' 13 a' 14 a' 15 a" - Time after variat. SCF: 4.8 - Time prior to 1st pass: 4.8 - Local filesystem for scratch_dir + Time after variat. SCF: 7.9 + Time prior to 1st pass: 7.9 Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 590460 + Max. records in memory = 4 Max. records in file = 57350 No. of bits per label = 8 No. of bits per value = 64 @@ -7030,53 +7026,52 @@ H2O with Xs File balance: exchanges= 0 moved= 0 time= 0.0 - Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 3148870 + Max. records in memory = 15 Max. recs in file = 305850 - Grid integrated density: 10.000000058786 + Grid integrated density: 9.999999967163 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.80 25802258 - Stack Space remaining (MW): 26.21 26214012 + Heap Space remaining (MW): 12.66 12658192 + Stack Space remaining (MW): 13.11 13106812 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4180549937 -8.52D+01 9.18D-03 9.83D-02 4.8 - Grid integrated density: 10.000000053849 + d= 0,ls=0.0,diis 1 -76.4180549007 -8.52D+01 9.18D-03 9.83D-02 8.2 + Grid integrated density: 9.999999962129 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4293309005 -1.13D-02 1.11D-03 1.83D-03 4.9 - Grid integrated density: 10.000000052290 + d= 0,ls=0.0,diis 2 -76.4293308123 -1.13D-02 1.11D-03 1.83D-03 8.2 + Grid integrated density: 9.999999962074 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 3 -76.4294973644 -1.66D-04 4.25D-04 6.59D-04 4.9 - Grid integrated density: 10.000000052568 + d= 0,ls=0.0,diis 3 -76.4294972760 -1.66D-04 4.25D-04 6.59D-04 8.3 + Grid integrated density: 9.999999962132 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 4 -76.4295637255 -6.64D-05 1.51D-04 1.49D-04 4.9 - Grid integrated density: 10.000000052863 + d= 0,ls=0.0,diis 4 -76.4295636366 -6.64D-05 1.51D-04 1.49D-04 8.4 + Grid integrated density: 9.999999962112 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 5 -76.4295764092 -1.27D-05 4.18D-05 1.48D-05 5.0 - Grid integrated density: 10.000000052769 + d= 0,ls=0.0,diis 5 -76.4295763199 -1.27D-05 4.18D-05 1.48D-05 8.5 + Grid integrated density: 9.999999962117 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 6 -76.4295779210 -1.51D-06 2.64D-06 1.87D-08 5.0 - Grid integrated density: 10.000000052763 + d= 0,ls=0.0,diis 6 -76.4295778317 -1.51D-06 2.64D-06 1.87D-08 8.5 + Grid integrated density: 9.999999962115 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 7 -76.4295779238 -2.84D-09 2.63D-07 6.36D-10 5.2 + d= 0,ls=0.0,diis 7 -76.4295778345 -2.84D-09 2.63D-07 6.36D-10 8.6 - Total DFT energy = -76.429577923816 - One electron energy = -122.175519586863 - Coulomb energy = 46.233881907235 - Exchange-Corr. energy = -9.268869474858 - Nuclear repulsion energy = 8.780935564264 + Total DFT energy = -76.429577834528 + One electron energy = -122.175519707603 + Coulomb energy = 46.233882045213 + Exchange-Corr. energy = -9.268869401206 + Nuclear repulsion energy = 8.780935562662 Dispersion correction = -0.000006333594 - Numeric. integr. density = 10.000000052763 + Numeric. integr. density = 9.999999962115 - Total iterative time = 0.4s + Total iterative time = 0.6s @@ -7093,13 +7088,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878901D+01 Symmetry=a' - MO Center= -1.6D-01, 3.9D-02, -2.6D-28, r^2= 1.5D-02 + MO Center= -1.6D-01, 3.9D-02, -4.9D-31, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.004522 2 O s Vector 2 Occ=2.000000D+00 E=-9.276678D-01 Symmetry=a' - MO Center= 2.0D-02, 1.2D-01, 7.1D-33, r^2= 5.0D-01 + MO Center= 2.0D-02, 1.2D-01, -1.6D-16, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.452970 2 O s 12 0.387602 2 O s @@ -7109,17 +7104,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.042724 1 H py 2 -0.034648 1 H s Vector 3 Occ=2.000000D+00 E=-4.745150D-01 Symmetry=a' - MO Center= 6.5D-02, 8.5D-02, -3.2D-17, r^2= 8.1D-01 + MO Center= 6.5D-02, 8.5D-02, 6.3D-17, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.483742 2 O py 1 0.363511 1 H s - 33 -0.352031 3 H s 14 -0.163934 2 O px + 33 -0.352031 3 H s 14 -0.163933 2 O px 18 0.148826 2 O py 2 0.117740 1 H s 34 -0.112148 3 H s 17 -0.056083 2 O px 36 0.039643 3 H px 12 -0.034574 2 O s Vector 4 Occ=2.000000D+00 E=-3.452517D-01 Symmetry=a' - MO Center= -1.9D-01, 1.8D-02, -3.3D-16, r^2= 7.9D-01 + MO Center= -1.9D-01, 1.8D-02, 2.3D-32, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.515249 2 O px 12 -0.325015 2 O s @@ -7129,7 +7124,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 0.091427 2 O py 34 0.081163 3 H s Vector 5 Occ=2.000000D+00 E=-2.633801D-01 Symmetry=a" - MO Center= -1.1D-01, 5.5D-02, 2.3D-14, r^2= 7.4D-01 + MO Center= -1.1D-01, 5.5D-02, -1.3D-14, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.632215 2 O pz 19 0.416769 2 O pz @@ -7138,37 +7133,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 0.025779 3 H pz Vector 6 Occ=0.000000D+00 E=-4.169532D-02 Symmetry=a' - MO Center= 7.0D-01, 1.8D-01, -2.5D-14, r^2= 6.2D+00 + MO Center= 7.0D-01, 1.8D-01, 9.5D-15, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.505126 3 H s 3 0.390334 1 H s + 35 0.505125 3 H s 3 0.390334 1 H s 12 -0.279505 2 O s 34 0.278672 3 H s - 13 -0.246069 2 O s 2 0.210740 1 H s + 13 -0.246068 2 O s 2 0.210740 1 H s 14 -0.191735 2 O px 17 -0.162798 2 O px 11 -0.144823 2 O s 33 0.110116 3 H s - Vector 7 Occ=0.000000D+00 E= 1.475868D-02 Symmetry=a' - MO Center= 5.8D-01, 5.3D-01, -1.2D-15, r^2= 1.1D+01 + Vector 7 Occ=0.000000D+00 E= 1.475870D-02 Symmetry=a' + MO Center= 5.8D-01, 5.3D-01, -1.3D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.098080 1 H s 35 -1.977005 3 H s - 2 0.394305 1 H s 34 -0.373874 3 H s - 21 -0.356960 2 O py 15 -0.205672 2 O py - 18 -0.186205 2 O py 20 0.132077 2 O px + 3 2.098079 1 H s 35 -1.977004 3 H s + 2 0.394304 1 H s 34 -0.373874 3 H s + 21 -0.356959 2 O py 15 -0.205672 2 O py + 18 -0.186205 2 O py 20 0.132076 2 O px 14 0.079941 2 O px 13 -0.077516 2 O s - Vector 8 Occ=0.000000D+00 E= 8.666478D-02 Symmetry=a' - MO Center= -2.1D-02, -4.2D-01, 4.6D-15, r^2= 1.0D+01 + Vector 8 Occ=0.000000D+00 E= 8.666479D-02 Symmetry=a' + MO Center= -2.1D-02, -4.2D-01, 1.1D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 2.855434 2 O s 35 -1.153043 3 H s - 20 1.081761 2 O px 2 -0.915577 1 H s - 34 -0.687868 3 H s 3 -0.558562 1 H s - 21 0.376778 2 O py 39 0.365731 3 H px - 8 0.312343 1 H py 14 -0.269699 2 O px + 13 2.855433 2 O s 35 -1.153041 3 H s + 20 1.081761 2 O px 2 -0.915578 1 H s + 34 -0.687868 3 H s 3 -0.558564 1 H s + 21 0.376779 2 O py 39 0.365730 3 H px + 8 0.312343 1 H py 14 -0.269698 2 O px Vector 9 Occ=0.000000D+00 E= 1.064157D-01 Symmetry=a" - MO Center= -2.6D-01, -2.2D-02, -2.5D-14, r^2= 5.9D+00 + MO Center= -2.6D-01, -2.2D-02, -2.8D-14, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.251323 2 O pz 19 -0.293681 2 O pz @@ -7176,37 +7171,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.105029 3 H pz 31 -0.027268 2 O d 1 Vector 10 Occ=0.000000D+00 E= 1.102886D-01 Symmetry=a' - MO Center= 3.1D-01, -2.4D-01, 1.2D-14, r^2= 7.0D+00 + MO Center= 3.1D-01, -2.4D-01, 1.3D-14, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.188170 3 H s 20 0.995567 2 O px - 34 -0.764046 3 H s 2 -0.614628 1 H s - 21 0.582959 2 O py 3 -0.517629 1 H s + 35 1.188168 3 H s 20 0.995567 2 O px + 34 -0.764047 3 H s 2 -0.614627 1 H s + 21 0.582957 2 O py 3 -0.517626 1 H s 39 -0.350592 3 H px 12 0.321738 2 O s - 33 -0.215396 3 H s 40 0.182969 3 H py + 33 -0.215396 3 H s 40 0.182968 3 H py Vector 11 Occ=0.000000D+00 E= 1.236984D-01 Symmetry=a' - MO Center= 2.7D-01, 1.1D+00, 7.4D-16, r^2= 7.4D+00 + MO Center= 2.7D-01, 1.1D+00, -1.9D-16, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.205899 1 H s 35 -1.530322 3 H s - 13 -0.941043 2 O s 8 -0.661562 1 H py - 20 0.441553 2 O px 21 -0.437035 2 O py - 7 -0.330804 1 H px 39 0.330237 3 H px + 3 2.205898 1 H s 35 -1.530323 3 H s + 13 -0.941041 2 O s 8 -0.661562 1 H py + 20 0.441551 2 O px 21 -0.437033 2 O py + 7 -0.330803 1 H px 39 0.330237 3 H px 15 0.301027 2 O py 1 -0.217102 1 H s Vector 12 Occ=0.000000D+00 E= 1.635352D-01 Symmetry=a' - MO Center= -4.5D-01, -1.4D-01, 1.7D-17, r^2= 8.7D+00 + MO Center= -4.5D-01, -1.4D-01, -4.1D-16, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.605461 2 O py 35 2.266951 3 H s - 3 -2.204627 1 H s 34 2.150644 3 H s - 2 -2.006532 1 H s 20 -1.036217 2 O px + 21 2.605461 2 O py 35 2.266952 3 H s + 3 -2.204629 1 H s 34 2.150643 3 H s + 2 -2.006531 1 H s 20 -1.036217 2 O px 8 0.240221 1 H py 39 -0.236581 3 H px 40 0.215487 3 H py 18 0.209764 2 O py Vector 13 Occ=0.000000D+00 E= 2.015178D-01 Symmetry=a' - MO Center= 9.2D-02, 1.2D-01, 4.1D-15, r^2= 5.1D+00 + MO Center= 9.2D-02, 1.2D-01, 2.9D-15, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.718227 2 O s 2 -2.302569 1 H s @@ -7216,220 +7211,220 @@ File balance: exchanges= 0 moved= 0 time= 0.0 40 0.376733 3 H py 21 0.233325 2 O py Vector 14 Occ=0.000000D+00 E= 2.540914D-01 Symmetry=a" - MO Center= 4.9D-01, 1.3D-01, 1.3D-15, r^2= 3.9D+00 + MO Center= 4.9D-01, 1.3D-01, 1.9D-15, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.140981 3 H pz 9 -0.961381 1 H pz + 41 1.140981 3 H pz 9 -0.961382 1 H pz 22 -0.112484 2 O pz 29 0.061421 2 O d -1 24 -0.031799 2 O d -1 Vector 15 Occ=0.000000D+00 E= 2.652135D-01 Symmetry=a' - MO Center= -5.1D-02, 6.9D-02, 6.5D-15, r^2= 5.3D+00 + MO Center= -5.1D-02, 6.9D-02, 5.1D-15, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.593421 2 O s 2 -2.431929 1 H s + 13 4.593422 2 O s 2 -2.431929 1 H s 34 -2.144696 3 H s 20 1.835408 2 O px 21 0.768134 2 O py 7 -0.702517 1 H px 40 -0.632296 3 H py 17 0.589496 2 O px - 3 -0.428510 1 H s 39 -0.386035 3 H px + 3 -0.428511 1 H s 39 -0.386035 3 H px Vector 16 Occ=0.000000D+00 E= 2.945578D-01 Symmetry=a" - MO Center= 2.0D-01, 2.9D-01, -4.5D-16, r^2= 4.4D+00 + MO Center= 2.0D-01, 2.9D-01, -5.9D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.264982 1 H pz 22 -1.268802 2 O pz + 9 1.264981 1 H pz 22 -1.268802 2 O pz 41 1.024481 3 H pz 19 -0.519346 2 O pz 16 -0.158719 2 O pz Vector 17 Occ=0.000000D+00 E= 4.144381D-01 Symmetry=a' - MO Center= 3.4D-01, 2.5D-01, -3.5D-19, r^2= 5.4D+00 + MO Center= 3.4D-01, 2.5D-01, -4.9D-16, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.144208 2 O py 40 -1.956187 3 H py + 21 2.144208 2 O py 40 -1.956188 3 H py 7 1.778394 1 H px 8 -1.207763 1 H py 3 -1.012642 1 H s 35 1.007560 3 H s 20 -0.808575 2 O px 39 -0.557973 3 H px - 18 0.236090 2 O py 34 -0.208943 3 H s + 18 0.236089 2 O py 34 -0.208945 3 H s Vector 18 Occ=0.000000D+00 E= 4.567882D-01 Symmetry=a' - MO Center= 9.8D-01, -6.4D-01, -3.2D-16, r^2= 3.9D+00 + MO Center= 9.8D-01, -6.4D-01, 1.5D-16, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.894059 2 O s 34 -3.710003 3 H s - 39 2.129872 3 H px 12 1.869658 2 O s - 40 -1.536978 3 H py 35 -1.021656 3 H s + 13 3.894061 2 O s 34 -3.710000 3 H s + 39 2.129871 3 H px 12 1.869659 2 O s + 40 -1.536976 3 H py 35 -1.021656 3 H s 17 0.528825 2 O px 33 -0.435052 3 H s 20 0.431460 2 O px 7 0.427777 1 H px Vector 19 Occ=0.000000D+00 E= 4.860503D-01 Symmetry=a' - MO Center= 2.0D-01, 1.2D+00, -3.3D-16, r^2= 4.0D+00 + MO Center= 2.0D-01, 1.2D+00, -4.1D-16, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 5.996941 1 H s 8 -3.364535 1 H py - 34 -3.230655 3 H s 13 -2.527993 2 O s - 40 -1.454170 3 H py 3 1.400121 1 H s - 39 1.208492 3 H px 12 -1.186822 2 O s + 2 5.996941 1 H s 8 -3.364534 1 H py + 34 -3.230658 3 H s 13 -2.527990 2 O s + 40 -1.454171 3 H py 3 1.400122 1 H s + 39 1.208494 3 H px 12 -1.186820 2 O s 21 -1.185366 2 O py 18 -1.032163 2 O py Vector 20 Occ=0.000000D+00 E= 5.889881D-01 Symmetry=a' - MO Center= -1.9D-02, 4.7D-02, -1.5D-17, r^2= 4.2D+00 + MO Center= -1.9D-02, 4.7D-02, -1.8D-16, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 -6.476664 3 H s 2 6.071094 1 H s - 21 -2.221595 2 O py 8 -1.880749 1 H py + 21 -2.221596 2 O py 8 -1.880749 1 H py 40 -1.583664 3 H py 39 1.466835 3 H px 18 -1.026088 2 O py 20 0.893734 2 O px 35 -0.884658 3 H s 3 0.837824 1 H s Vector 21 Occ=0.000000D+00 E= 6.959488D-01 Symmetry=a' - MO Center= 2.3D-01, 1.9D-01, -1.4D-16, r^2= 3.3D+00 + MO Center= 2.3D-01, 1.9D-01, 1.1D-16, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 6.185701 2 O s 34 -4.191812 3 H s + 13 6.185702 2 O s 34 -4.191812 3 H s 2 -4.090834 1 H s 20 1.437260 2 O px 12 1.416368 2 O s 39 0.744096 3 H px - 1 0.596638 1 H s 33 0.582079 3 H s + 1 0.596638 1 H s 33 0.582078 3 H s 30 -0.571903 2 O d 0 21 0.530794 2 O py Vector 22 Occ=0.000000D+00 E= 8.718313D-01 Symmetry=a" - MO Center= -4.2D-01, -5.3D-02, -1.4D-16, r^2= 2.0D+00 + MO Center= -4.2D-01, -5.3D-02, -1.9D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.028416 2 O d 1 22 -0.787420 2 O pz - 41 0.591801 3 H pz 9 0.578527 1 H pz - 29 -0.340218 2 O d -1 16 -0.243446 2 O pz + 41 0.591799 3 H pz 9 0.578528 1 H pz + 29 -0.340220 2 O d -1 16 -0.243446 2 O pz 19 0.077531 2 O pz 38 -0.025760 3 H pz Vector 23 Occ=0.000000D+00 E= 8.811035D-01 Symmetry=a' - MO Center= -4.1D-01, -5.8D-02, -1.7D-16, r^2= 2.1D+00 + MO Center= -4.1D-01, -5.8D-02, -4.2D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.871775 2 O s 32 -0.718005 2 O d 2 7 0.684280 1 H px 34 -0.647737 3 H s - 39 0.646626 3 H px 2 -0.597275 1 H s + 39 0.646626 3 H px 2 -0.597276 1 H s 28 -0.584958 2 O d -2 30 0.573622 2 O d 0 12 0.567030 2 O s 20 -0.532117 2 O px Vector 24 Occ=0.000000D+00 E= 9.101650D-01 Symmetry=a" - MO Center= 8.9D-03, 4.6D-02, -3.9D-17, r^2= 2.1D+00 + MO Center= 8.9D-03, 4.6D-02, 6.8D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.125288 2 O d -1 9 -0.765318 1 H pz - 41 0.734909 3 H pz 31 0.382222 2 O d 1 + 29 1.125287 2 O d -1 9 -0.765317 1 H pz + 41 0.734910 3 H pz 31 0.382224 2 O d 1 38 -0.066687 3 H pz 6 0.054893 1 H pz - 22 0.037716 2 O pz 16 0.033296 2 O pz + 22 0.037715 2 O pz 16 0.033295 2 O pz Vector 25 Occ=0.000000D+00 E= 1.006124D+00 Symmetry=a' - MO Center= 8.8D-02, 1.5D-01, -9.4D-17, r^2= 2.0D+00 + MO Center= 8.8D-02, 1.5D-01, 3.6D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.239775 2 O s 2 -2.469804 1 H s - 34 -2.264456 3 H s 12 1.353605 2 O s + 13 3.239775 2 O s 2 -2.469805 1 H s + 34 -2.264455 3 H s 12 1.353605 2 O s 17 1.065112 2 O px 8 0.749028 1 H py 20 0.704533 2 O px 40 -0.600143 3 H py 33 0.547323 3 H s 30 0.532739 2 O d 0 Vector 26 Occ=0.000000D+00 E= 1.133995D+00 Symmetry=a" - MO Center= 1.5D-01, 1.8D-01, 4.5D-19, r^2= 1.6D+00 + MO Center= 1.5D-01, 1.8D-01, -1.9D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.569708 2 O pz 16 -0.944179 2 O pz 9 -0.649310 1 H pz 41 -0.552016 3 H pz - 31 -0.368016 2 O d 1 29 0.197079 2 O d -1 + 31 -0.368016 2 O d 1 29 0.197080 2 O d -1 22 0.132821 2 O pz 38 0.050819 3 H pz Vector 27 Occ=0.000000D+00 E= 1.160602D+00 Symmetry=a' - MO Center= -2.4D-01, -1.5D-01, 3.8D-16, r^2= 2.0D+00 + MO Center= -2.4D-01, -1.5D-01, 1.7D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.582819 1 H s 34 -3.729865 3 H s + 2 4.582818 1 H s 34 -3.729865 3 H s 18 -1.900812 2 O py 8 -1.568865 1 H py 39 1.409646 3 H px 21 -0.968571 2 O py - 13 -0.826586 2 O s 40 -0.728500 3 H py + 13 -0.826587 2 O s 40 -0.728500 3 H py 28 0.610911 2 O d -2 15 0.601737 2 O py Vector 28 Occ=0.000000D+00 E= 1.253787D+00 Symmetry=a' - MO Center= -3.5D-01, 1.2D-01, -2.6D-16, r^2= 1.8D+00 + MO Center= -3.5D-01, 1.2D-01, -1.1D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.783153 2 O s 17 1.615145 2 O px - 34 -1.510820 3 H s 1 -0.905061 1 H s + 13 1.783152 2 O s 17 1.615145 2 O px + 34 -1.510822 3 H s 1 -0.905061 1 H s 30 -0.729296 2 O d 0 33 -0.686747 3 H s 14 -0.669995 2 O px 11 0.507152 2 O s - 2 0.488420 1 H s 8 -0.430077 1 H py + 2 0.488422 1 H s 8 -0.430078 1 H py Vector 29 Occ=0.000000D+00 E= 1.653276D+00 Symmetry=a' - MO Center= 3.0D-01, 1.4D-01, -3.4D-18, r^2= 1.8D+00 + MO Center= 3.0D-01, 1.4D-01, -6.1D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.991877 2 O py 2 -0.808563 1 H s + 21 0.991878 2 O py 2 -0.808564 1 H s 34 0.778439 3 H s 7 0.770970 1 H px 4 -0.754880 1 H px 37 0.711593 3 H py 18 0.667801 2 O py 40 -0.564102 3 H py 39 -0.526910 3 H px 3 -0.467000 1 H s Vector 30 Occ=0.000000D+00 E= 1.674151D+00 Symmetry=a" - MO Center= 3.1D-01, -2.6D-02, 7.5D-17, r^2= 1.5D+00 + MO Center= 3.1D-01, -2.6D-02, -4.4D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.049526 3 H pz 6 -0.771638 1 H pz + 38 1.049525 3 H pz 6 -0.771638 1 H pz 29 0.741020 2 O d -1 31 0.349937 2 O d 1 - 41 -0.165725 3 H pz 19 -0.088709 2 O pz + 41 -0.165725 3 H pz 19 -0.088708 2 O pz 9 0.086054 1 H pz 24 -0.065283 2 O d -1 22 0.048690 2 O pz 16 0.037594 2 O pz Vector 31 Occ=0.000000D+00 E= 1.771458D+00 Symmetry=a" - MO Center= 3.0D-01, 3.8D-01, 4.0D-19, r^2= 1.4D+00 + MO Center= 3.0D-01, 3.8D-01, -3.3D-19, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.117078 1 H pz 38 0.792682 3 H pz - 19 -0.732193 2 O pz 31 0.562537 2 O d 1 + 6 1.117077 1 H pz 38 0.792682 3 H pz + 19 -0.732194 2 O pz 31 0.562537 2 O d 1 29 -0.384117 2 O d -1 22 0.200241 2 O pz - 41 -0.122288 3 H pz 9 -0.113359 1 H pz + 41 -0.122289 3 H pz 9 -0.113359 1 H pz 26 -0.054462 2 O d 1 16 0.041604 2 O pz Vector 32 Occ=0.000000D+00 E= 1.970545D+00 Symmetry=a' - MO Center= 4.9D-01, -2.4D-01, 1.1D-16, r^2= 1.2D+00 + MO Center= 4.9D-01, -2.4D-01, 7.2D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.920092 3 H s 2 -1.428032 1 H s 18 1.262434 2 O py 39 -0.994403 3 H px 40 0.863204 3 H py 8 0.789094 1 H py - 15 -0.708226 2 O py 37 -0.673348 3 H py - 36 0.619286 3 H px 12 -0.560916 2 O s + 15 -0.708227 2 O py 37 -0.673348 3 H py + 36 0.619286 3 H px 12 -0.560915 2 O s Vector 33 Occ=0.000000D+00 E= 2.034888D+00 Symmetry=a' - MO Center= 1.8D-01, 2.0D-01, -7.9D-17, r^2= 1.7D+00 + MO Center= 1.8D-01, 2.0D-01, -4.8D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.509638 2 O s 13 1.138806 2 O s 4 1.100418 1 H px 32 -1.018315 2 O d 2 2 -1.010144 1 H s 28 -0.934864 2 O d -2 34 -0.847353 3 H s 37 0.811801 3 H py - 36 0.687256 3 H px 11 -0.597823 2 O s + 36 0.687255 3 H px 11 -0.597824 2 O s Vector 34 Occ=0.000000D+00 E= 2.144692D+00 Symmetry=a' - MO Center= 2.2D-01, 5.8D-01, -8.8D-17, r^2= 1.3D+00 + MO Center= 2.2D-01, 5.8D-01, -5.2D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.818682 1 H s 12 -1.491183 2 O s - 11 1.317284 2 O s 8 -1.175551 1 H py - 13 -0.966732 2 O s 18 -0.900484 2 O py - 5 0.859121 1 H py 36 0.583380 3 H px + 2 1.818681 1 H s 12 -1.491184 2 O s + 11 1.317284 2 O s 8 -1.175550 1 H py + 13 -0.966732 2 O s 18 -0.900483 2 O py + 5 0.859120 1 H py 36 0.583380 3 H px 10 0.568999 2 O s 33 -0.509229 3 H s Vector 35 Occ=0.000000D+00 E= 2.333671D+00 Symmetry=a' - MO Center= 1.4D-01, 1.8D-01, -4.2D-17, r^2= 1.8D+00 + MO Center= 1.4D-01, 1.8D-01, 1.8D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.530613 1 H s 34 -4.259582 3 H s + 2 4.530613 1 H s 34 -4.259583 3 H s 18 -3.719496 2 O py 1 2.246071 1 H s 33 -2.076596 3 H s 28 -1.540387 2 O d -2 - 8 -1.470625 1 H py 32 1.380369 2 O d 2 + 8 -1.470625 1 H py 32 1.380370 2 O d 2 17 1.369891 2 O px 21 -1.168200 2 O py Vector 36 Occ=0.000000D+00 E= 2.581573D+00 Symmetry=a' - MO Center= 9.9D-02, 1.1D-01, 2.7D-17, r^2= 1.7D+00 + MO Center= 9.9D-02, 1.1D-01, 1.6D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 5.668687 2 O s 13 4.486386 2 O s @@ -7439,17 +7434,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 -1.002369 2 O d 0 5 0.876262 1 H py Vector 37 Occ=0.000000D+00 E= 3.171853D+00 Symmetry=a" - MO Center= -1.7D-01, 3.1D-02, -1.5D-18, r^2= 7.5D-01 + MO Center= -1.7D-01, 3.1D-02, -5.0D-19, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.185888 2 O d 1 31 -0.707369 2 O d 1 41 -0.361693 3 H pz 22 0.301628 2 O pz - 9 -0.226700 1 H pz 19 0.166590 2 O pz - 24 -0.120251 2 O d -1 38 0.090462 3 H pz - 6 0.066976 1 H pz 29 0.059504 2 O d -1 + 9 -0.226701 1 H pz 19 0.166590 2 O pz + 24 -0.120252 2 O d -1 38 0.090462 3 H pz + 6 0.066976 1 H pz 29 0.059505 2 O d -1 Vector 38 Occ=0.000000D+00 E= 3.181421D+00 Symmetry=a' - MO Center= -1.7D-01, 3.9D-02, 8.5D-18, r^2= 7.8D-01 + MO Center= -1.7D-01, 3.9D-02, -1.3D-18, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.840085 2 O d 2 23 0.692920 2 O d -2 @@ -7459,34 +7454,34 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -0.254175 2 O px 30 0.238048 2 O d 0 Vector 39 Occ=0.000000D+00 E= 3.194079D+00 Symmetry=a" - MO Center= -1.3D-01, 5.8D-02, -1.7D-17, r^2= 7.6D-01 + MO Center= -1.3D-01, 5.8D-02, 1.3D-18, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.195852 2 O d -1 29 -0.722942 2 O d -1 - 9 0.399492 1 H pz 41 -0.228766 3 H pz - 6 -0.142859 1 H pz 26 0.123498 2 O d 1 + 9 0.399492 1 H pz 41 -0.228767 3 H pz + 6 -0.142859 1 H pz 26 0.123499 2 O d 1 22 -0.089250 2 O pz 31 -0.089281 2 O d 1 38 0.061715 3 H pz 19 -0.041261 2 O pz Vector 40 Occ=0.000000D+00 E= 3.453489D+00 Symmetry=a' - MO Center= -3.0D-02, 4.0D-02, 5.2D-19, r^2= 8.6D-01 + MO Center= -3.0D-02, 4.0D-02, -9.0D-18, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.084529 2 O s 13 1.354483 2 O s 17 1.304136 2 O px 34 -1.210856 3 H s - 33 -1.117373 3 H s 2 -1.081818 1 H s + 33 -1.117374 3 H s 2 -1.081818 1 H s 25 -1.053081 2 O d 0 1 -0.936531 1 H s 36 0.728177 3 H px 5 0.638292 1 H py Vector 41 Occ=0.000000D+00 E= 3.699475D+00 Symmetry=a' - MO Center= -8.6D-02, 1.1D-01, 3.1D-18, r^2= 8.8D-01 + MO Center= -8.6D-02, 1.1D-01, 2.1D-19, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.451505 1 H s 18 -2.165983 2 O py 1 1.639323 1 H s 34 -1.630032 3 H s - 5 -0.982489 1 H py 12 -0.984082 2 O s + 5 -0.982489 1 H py 12 -0.984083 2 O s 23 -0.924047 2 O d -2 33 -0.919116 3 H s - 27 0.896078 2 O d 2 8 -0.839208 1 H py + 27 0.896079 2 O d 2 8 -0.839208 1 H py center of mass @@ -7495,9 +7490,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 4.154028474436 0.806862881074 0.000000000000 - 0.806862881074 2.789174401350 0.000000000000 - 0.000000000000 0.000000000000 6.943202875786 + 4.154028476745 0.806862880303 0.000000000000 + 0.806862880303 2.789174401373 0.000000000000 + 0.000000000000 0.000000000000 6.943202878118 Multipole analysis of the density --------------------------------- @@ -7506,19 +7501,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.674561 0.705438 0.705438 -0.736314 + 1 1 0 0 0.674561 0.705437 0.705437 -0.736314 1 0 1 0 0.226434 -0.606610 -0.606610 1.439654 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 2 2 0 0 -4.765814 -3.685135 -3.685135 2.604455 2 1 1 0 -0.446314 0.264814 0.264814 -0.975942 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -3.506526 -3.906717 -3.906717 4.306908 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -5.928770 -2.964385 -2.964385 0.000000 - Parallel integral file used 8 records with 0 large values + Parallel integral file used 5 records with 0 large values Line search: step= 1.00 grad=-4.6D-02 hess= 3.7D-02 energy= -76.429578 mode=downhill @@ -7541,12 +7536,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 H 1.0000 0.20368952 0.91493095 0.00000000 - 2 O 8.0000 -0.14247276 0.00803037 0.00000000 - 3 H 1.0000 0.68534624 -0.50331304 0.00000000 - 4 X O 0.0000 2.10641224 -1.67860655 0.00000000 - 5 X H 0.0000 2.06557489 -2.26417447 -0.76644731 - 6 X H 0.0000 2.06557489 -2.26417447 0.76644731 + 1 H 1.0000 0.20368976 0.91493074 0.00000000 + 2 O 8.0000 -0.14247270 0.00803024 0.00000000 + 3 H 1.0000 0.68534611 -0.50331300 0.00000000 + 4 X O 0.0000 2.10641217 -1.67860645 0.00000000 + 5 X H 0.0000 2.06557484 -2.26417437 -0.76644731 + 6 X H 0.0000 2.06557484 -2.26417437 0.76644731 Atomic Mass ----------- @@ -7555,13 +7550,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 O 15.994910 - Effective nuclear repulsion energy (a.u.) 9.0652439605 + Effective nuclear repulsion energy (a.u.) 9.0652452152 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.4738418173 0.8992466386 0.0000000000 + -0.4738406978 0.8992444003 0.0000000000 Symmetry information -------------------- @@ -7612,7 +7607,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 + Maximum number of iterations: 30 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-07 @@ -7636,8 +7631,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --- ---------- --------- --------- --------- H 0.35 60 15.0 590 O 0.60 70 12.0 590 - X O 0.00 0 0.0 0 - X H 0.00 0 0.0 0 + X O 0.00 70 0.0 590 + X H 0.00 60 0.0 590 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 @@ -7654,7 +7649,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters + dE off: 2 iters 30 iters 30 iters Screening Tolerance Information @@ -7669,13 +7664,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------- DFT-D3 Model - s6 scale factor : 1.000000000000 - s8 scale factor : 0.844325150000 - sr6 scale factor : 1.177559540000 - sr8 scale factor : 1.000000000000 - vdW contrib : -0.000004140090 + s8 scale factor : 1.000000000000 + sr6 scale factor : 0.844325150000 + sr8 scale factor : 1.177559540000 + vdW contrib : 1.000000000000 + DFT-D3 Model + s8 scale factor : -0.000004140083 + sr6 scale factor : + Loading old vectors from job with title : H2O with Xs @@ -7694,13 +7692,12 @@ H2O with Xs 6 a' 7 a' 8 a' 9 a" 10 a' 11 a' 12 a' 13 a' 14 a" 15 a' - Time after variat. SCF: 5.2 - Time prior to 1st pass: 5.2 - Local filesystem for scratch_dir + Time after variat. SCF: 8.6 + Time prior to 1st pass: 8.6 Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 590460 + Max. records in memory = 4 Max. records in file = 57349 No. of bits per label = 8 No. of bits per value = 64 @@ -7709,50 +7706,49 @@ H2O with Xs File balance: exchanges= 0 moved= 0 time= 0.0 - Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 3148870 + Max. records in memory = 15 Max. recs in file = 305840 - Grid integrated density: 10.000000133731 + Grid integrated density: 10.000000133729 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.80 25802258 - Stack Space remaining (MW): 26.21 26214012 + Heap Space remaining (MW): 12.66 12658192 + Stack Space remaining (MW): 13.11 13106812 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4316736187 -8.55D+01 3.03D-03 1.12D-02 5.3 - Grid integrated density: 10.000000131502 + d= 0,ls=0.0,diis 1 -76.4316736076 -8.55D+01 3.03D-03 1.12D-02 8.8 + Grid integrated density: 10.000000131501 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4328164805 -1.14D-03 7.00D-04 7.95D-04 5.3 - Grid integrated density: 10.000000134801 + d= 0,ls=0.0,diis 2 -76.4328164809 -1.14D-03 7.00D-04 7.95D-04 8.8 + Grid integrated density: 10.000000134799 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 3 -76.4327520442 6.44D-05 3.97D-04 1.55D-03 5.3 - Grid integrated density: 10.000000133031 + d= 0,ls=0.0,diis 3 -76.4327520443 6.44D-05 3.97D-04 1.55D-03 8.9 + Grid integrated density: 10.000000133029 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 4 -76.4328957924 -1.44D-04 6.28D-05 1.97D-05 5.4 - Grid integrated density: 10.000000133030 + d= 0,ls=0.0,diis 4 -76.4328957929 -1.44D-04 6.28D-05 1.97D-05 9.0 + Grid integrated density: 10.000000133029 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 5 -76.4328978885 -2.10D-06 8.86D-06 3.37D-07 5.4 - Grid integrated density: 10.000000133019 + d= 0,ls=0.0,diis 5 -76.4328978890 -2.10D-06 8.86D-06 3.37D-07 9.1 + Grid integrated density: 10.000000133018 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 6 -76.4328979267 -3.82D-08 9.74D-07 6.62D-09 5.5 + d= 0,ls=0.0,diis 6 -76.4328979272 -3.82D-08 9.74D-07 6.62D-09 9.1 - Total DFT energy = -76.432897926715 - One electron energy = -122.677952655139 - Coulomb energy = 46.477698172681 - Exchange-Corr. energy = -9.297883264686 - Nuclear repulsion energy = 9.065243960519 + Total DFT energy = -76.432897927214 + One electron energy = -122.677954850524 + Coulomb energy = 46.477699240906 + Exchange-Corr. energy = -9.297883392739 + Nuclear repulsion energy = 9.065245215226 - Dispersion correction = -0.000004140090 + Dispersion correction = -0.000004140083 - Numeric. integr. density = 10.000000133019 + Numeric. integr. density = 10.000000133018 - Total iterative time = 0.3s + Total iterative time = 0.5s @@ -7769,13 +7765,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878599D+01 Symmetry=a' - MO Center= -1.4D-01, 8.1D-03, -3.9D-28, r^2= 1.5D-02 + MO Center= -1.4D-01, 8.1D-03, 6.1D-28, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.004549 2 O s - Vector 2 Occ=2.000000D+00 E=-9.417040D-01 Symmetry=a' - MO Center= 5.6D-02, 7.6D-02, 3.7D-17, r^2= 4.9D-01 + Vector 2 Occ=2.000000D+00 E=-9.417041D-01 Symmetry=a' + MO Center= 5.6D-02, 7.6D-02, -3.5D-17, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.449287 2 O s 12 0.360549 2 O s @@ -7785,7 +7781,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 -0.037479 3 H s 2 -0.037022 1 H s Vector 3 Occ=2.000000D+00 E=-4.788072D-01 Symmetry=a' - MO Center= 6.8D-02, 7.8D-02, -1.1D-17, r^2= 7.8D-01 + MO Center= 6.8D-02, 7.8D-02, 1.0D-18, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.488610 2 O py 1 0.363859 1 H s @@ -7795,17 +7791,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 36 0.039796 3 H px 28 -0.034482 2 O d -2 Vector 4 Occ=2.000000D+00 E=-3.534000D-01 Symmetry=a' - MO Center= -1.9D-01, -8.9D-03, 1.3D-16, r^2= 7.6D-01 + MO Center= -1.9D-01, -8.9D-03, -3.0D-17, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.514944 2 O px 12 -0.345637 2 O s 17 0.262189 2 O px 1 0.220275 1 H s - 33 0.220584 3 H s 11 -0.179071 2 O s + 33 0.220584 3 H s 11 -0.179072 2 O s 15 0.174077 2 O py 13 -0.107507 2 O s 18 0.088495 2 O py 2 0.075035 1 H s Vector 5 Occ=2.000000D+00 E=-2.664091D-01 Symmetry=a" - MO Center= -9.8D-02, 2.3D-02, 1.2D-15, r^2= 7.3D-01 + MO Center= -9.8D-02, 2.3D-02, -4.7D-16, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.631905 2 O pz 19 0.415188 2 O pz @@ -7813,8 +7809,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 0.028189 3 H pz 9 0.027692 1 H pz 41 0.027655 3 H pz - Vector 6 Occ=0.000000D+00 E=-3.772371D-02 Symmetry=a' - MO Center= 7.0D-01, 2.9D-01, 7.7D-16, r^2= 6.4D+00 + Vector 6 Occ=0.000000D+00 E=-3.772369D-02 Symmetry=a' + MO Center= 7.0D-01, 2.9D-01, -2.2D-15, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.471628 3 H s 3 0.467131 1 H s @@ -7823,151 +7819,151 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 -0.166941 2 O px 17 -0.143113 2 O px 11 -0.138730 2 O s 33 0.070644 3 H s - Vector 7 Occ=0.000000D+00 E= 1.796151D-02 Symmetry=a' - MO Center= 6.8D-01, 2.9D-01, -2.2D-16, r^2= 1.1D+01 + Vector 7 Occ=0.000000D+00 E= 1.796152D-02 Symmetry=a' + MO Center= 6.8D-01, 2.9D-01, 8.1D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.227231 1 H s 35 -2.222887 3 H s + 3 2.227231 1 H s 35 -2.222888 3 H s 2 0.395634 1 H s 34 -0.394717 3 H s 21 -0.372183 2 O py 15 -0.191141 2 O py 18 -0.178809 2 O py 20 0.126174 2 O px 14 0.064971 2 O px 17 0.060613 2 O px - Vector 8 Occ=0.000000D+00 E= 8.930923D-02 Symmetry=a' - MO Center= -3.5D-01, -7.5D-02, -3.1D-15, r^2= 9.6D+00 + Vector 8 Occ=0.000000D+00 E= 8.930924D-02 Symmetry=a' + MO Center= -3.5D-01, -7.5D-02, 4.8D-15, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.019547 2 O s 20 1.271456 2 O px - 2 -0.983489 1 H s 34 -0.974708 3 H s - 35 -0.816674 3 H s 3 -0.800695 1 H s + 13 3.019548 2 O s 20 1.271456 2 O px + 2 -0.983489 1 H s 34 -0.974709 3 H s + 35 -0.816673 3 H s 3 -0.800695 1 H s 21 0.431007 2 O py 8 0.314787 1 H py 39 0.296650 3 H px 14 -0.249510 2 O px Vector 9 Occ=0.000000D+00 E= 1.063199D-01 Symmetry=a" - MO Center= -2.7D-01, -3.4D-02, 1.5D-14, r^2= 5.9D+00 + MO Center= -2.7D-01, -3.4D-02, -2.4D-14, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.258813 2 O pz 19 -0.286137 2 O pz - 16 -0.253430 2 O pz 9 -0.130943 1 H pz + 16 -0.253430 2 O pz 9 -0.130942 1 H pz 41 -0.129363 3 H pz 31 -0.030605 2 O d 1 Vector 10 Occ=0.000000D+00 E= 1.177861D-01 Symmetry=a' - MO Center= 2.9D-01, 1.2D-01, 7.1D-16, r^2= 7.8D+00 + MO Center= 2.9D-01, 1.2D-01, 1.4D-14, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.128916 2 O s 20 -0.872701 2 O px - 35 -0.628260 3 H s 3 -0.549161 1 H s - 34 0.352207 3 H s 2 0.344479 1 H s - 8 0.326107 1 H py 39 0.325183 3 H px - 21 -0.305566 2 O py 12 -0.276085 2 O s + 13 1.128918 2 O s 20 -0.872700 2 O px + 35 -0.628256 3 H s 3 -0.549165 1 H s + 34 0.352206 3 H s 2 0.344478 1 H s + 8 0.326108 1 H py 39 0.325183 3 H px + 21 -0.305565 2 O py 12 -0.276084 2 O s - Vector 11 Occ=0.000000D+00 E= 1.294790D-01 Symmetry=a' - MO Center= 6.4D-01, 3.2D-01, 4.4D-16, r^2= 7.7D+00 + Vector 11 Occ=0.000000D+00 E= 1.294791D-01 Symmetry=a' + MO Center= 6.4D-01, 3.2D-01, -3.6D-16, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.185580 1 H s 35 -2.153142 3 H s - 21 -0.631877 2 O py 39 0.576973 3 H px - 8 -0.557216 1 H py 15 0.333338 2 O py - 7 -0.322657 1 H px 40 -0.237748 3 H py - 20 0.223517 2 O px 1 -0.184608 1 H s + 3 2.185579 1 H s 35 -2.153144 3 H s + 21 -0.631878 2 O py 39 0.576974 3 H px + 8 -0.557215 1 H py 15 0.333338 2 O py + 7 -0.322656 1 H px 40 -0.237749 3 H py + 20 0.223516 2 O px 1 -0.184608 1 H s - Vector 12 Occ=0.000000D+00 E= 1.639348D-01 Symmetry=a' - MO Center= -4.6D-01, -1.0D-01, -4.8D-16, r^2= 8.5D+00 + Vector 12 Occ=0.000000D+00 E= 1.639349D-01 Symmetry=a' + MO Center= -4.6D-01, -1.0D-01, 7.2D-19, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.637679 2 O py 3 -2.317368 1 H s - 35 2.320820 3 H s 2 -2.200102 1 H s + 21 2.637679 2 O py 3 -2.317369 1 H s + 35 2.320820 3 H s 2 -2.200103 1 H s 34 2.208260 3 H s 20 -0.897486 2 O px - 8 0.277647 1 H py 18 0.233160 2 O py - 39 -0.207661 3 H px 40 0.195116 3 H py + 8 0.277648 1 H py 18 0.233160 2 O py + 39 -0.207660 3 H px 40 0.195116 3 H py Vector 13 Occ=0.000000D+00 E= 2.091391D-01 Symmetry=a' - MO Center= 1.6D-01, 1.1D-01, -2.6D-15, r^2= 4.8D+00 + MO Center= 1.6D-01, 1.1D-01, 1.1D-15, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.592971 2 O s 2 -2.216650 1 H s + 13 4.592970 2 O s 2 -2.216650 1 H s 34 -2.207140 3 H s 20 0.591278 2 O px 7 0.585881 1 H px 40 0.455924 3 H py 3 -0.403768 1 H s 35 -0.404571 3 H s - 39 0.393065 3 H px 17 0.206935 2 O px + 39 0.393065 3 H px 17 0.206934 2 O px Vector 14 Occ=0.000000D+00 E= 2.592977D-01 Symmetry=a" - MO Center= 4.7D-01, 2.1D-01, 4.1D-16, r^2= 3.8D+00 + MO Center= 4.7D-01, 2.1D-01, -5.1D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 -1.107436 3 H pz 9 1.098574 1 H pz + 41 -1.107436 3 H pz 9 1.098575 1 H pz 29 -0.064944 2 O d -1 24 0.033463 2 O d -1 Vector 15 Occ=0.000000D+00 E= 2.635426D-01 Symmetry=a' - MO Center= -3.3D-02, 4.5D-02, -1.3D-14, r^2= 5.3D+00 + MO Center= -3.3D-02, 4.5D-02, 7.5D-15, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.755311 2 O s 2 -2.368869 1 H s - 34 -2.356682 3 H s 20 1.900353 2 O px + 34 -2.356683 3 H s 20 1.900353 2 O px 7 -0.657127 1 H px 21 0.647778 2 O py 17 0.625835 2 O px 40 -0.552451 3 H py 3 -0.406451 1 H s 35 -0.403225 3 H s Vector 16 Occ=0.000000D+00 E= 2.935272D-01 Symmetry=a" - MO Center= 2.7D-01, 1.5D-01, -2.9D-16, r^2= 4.4D+00 + MO Center= 2.7D-01, 1.5D-01, 2.0D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.262172 2 O pz 9 1.147915 1 H pz - 41 1.136042 3 H pz 19 -0.545336 2 O pz + 22 -1.262172 2 O pz 9 1.147914 1 H pz + 41 1.136043 3 H pz 19 -0.545336 2 O pz 16 -0.161889 2 O pz 31 0.026783 2 O d 1 - Vector 17 Occ=0.000000D+00 E= 4.234405D-01 Symmetry=a' - MO Center= 3.7D-01, 1.8D-01, -2.3D-19, r^2= 5.4D+00 + Vector 17 Occ=0.000000D+00 E= 4.234406D-01 Symmetry=a' + MO Center= 3.7D-01, 1.8D-01, 3.0D-17, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 -2.252836 3 H py 21 2.117130 2 O py - 7 1.815048 1 H px 8 -1.453904 1 H py + 40 -2.252838 3 H py 21 2.117130 2 O py + 7 1.815048 1 H px 8 -1.453905 1 H py 3 -1.057238 1 H s 35 1.057042 3 H s - 2 0.729046 1 H s 34 -0.730896 3 H s + 2 0.729049 1 H s 34 -0.730898 3 H s 20 -0.718232 2 O px 39 -0.556299 3 H px Vector 18 Occ=0.000000D+00 E= 4.730428D-01 Symmetry=a' - MO Center= 6.5D-01, 2.2D-01, 6.4D-17, r^2= 5.0D+00 + MO Center= 6.5D-01, 2.2D-01, 6.7D-17, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.994779 2 O s 34 -2.756978 3 H s - 2 -2.539814 1 H s 12 2.358717 2 O s - 39 1.553224 3 H px 8 1.496925 1 H py - 40 -0.860036 3 H py 7 0.696450 1 H px - 35 -0.623153 3 H s 3 -0.570260 1 H s + 13 4.994782 2 O s 34 -2.756969 3 H s + 2 -2.539826 1 H s 12 2.358717 2 O s + 39 1.553220 3 H px 8 1.496932 1 H py + 40 -0.860031 3 H py 7 0.696451 1 H px + 35 -0.623151 3 H s 3 -0.570263 1 H s - Vector 19 Occ=0.000000D+00 E= 4.939816D-01 Symmetry=a' - MO Center= 5.0D-01, 2.8D-01, -1.2D-17, r^2= 4.8D+00 + Vector 19 Occ=0.000000D+00 E= 4.939817D-01 Symmetry=a' + MO Center= 5.0D-01, 2.8D-01, -2.9D-17, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.219215 1 H s 34 -6.071150 3 H s - 8 -3.286980 1 H py 40 -2.329186 3 H py - 39 2.247047 3 H px 21 -1.364689 2 O py - 3 1.330598 1 H s 35 -1.302026 3 H s - 18 -1.132668 2 O py 20 0.447766 2 O px + 2 6.219214 1 H s 34 -6.071164 3 H s + 8 -3.286978 1 H py 40 -2.329189 3 H py + 39 2.247052 3 H px 21 -1.364689 2 O py + 3 1.330597 1 H s 35 -1.302028 3 H s + 18 -1.132668 2 O py 20 0.447768 2 O px Vector 20 Occ=0.000000D+00 E= 5.823183D-01 Symmetry=a' - MO Center= 1.7D-03, 5.5D-02, -1.0D-17, r^2= 4.1D+00 + MO Center= 1.7D-03, 5.5D-02, -5.0D-18, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.546972 1 H s 34 -6.574200 3 H s + 2 6.546974 1 H s 34 -6.574199 3 H s 21 -2.176533 2 O py 8 -2.010026 1 H py - 40 -1.576820 3 H py 39 1.270753 3 H px + 40 -1.576819 3 H py 39 1.270751 3 H px 18 -0.967000 2 O py 3 0.825055 1 H s - 35 -0.828373 3 H s 20 0.742278 2 O px + 35 -0.828373 3 H s 20 0.742277 2 O px Vector 21 Occ=0.000000D+00 E= 7.105098D-01 Symmetry=a' - MO Center= 2.2D-01, 1.3D-01, 1.0D-15, r^2= 3.1D+00 + MO Center= 2.2D-01, 1.3D-01, -1.6D-18, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.942626 2 O s 2 -3.957650 1 H s - 34 -3.965321 3 H s 20 1.478129 2 O px - 12 1.279944 2 O s 30 -0.636095 2 O d 0 + 13 5.942625 2 O s 2 -3.957650 1 H s + 34 -3.965319 3 H s 20 1.478130 2 O px + 12 1.279943 2 O s 30 -0.636095 2 O d 0 1 0.560814 1 H s 33 0.559752 3 H s - 39 0.526308 3 H px 21 0.500909 2 O py + 39 0.526307 3 H px 21 0.500909 2 O py Vector 22 Occ=0.000000D+00 E= 8.720654D-01 Symmetry=a" - MO Center= -4.2D-01, -8.5D-02, 2.4D-15, r^2= 2.0D+00 + MO Center= -4.2D-01, -8.5D-02, 1.6D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.025190 2 O d 1 22 -0.799045 2 O pz @@ -7976,36 +7972,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 0.079658 2 O pz 38 -0.025444 3 H pz 6 -0.025314 1 H pz - Vector 23 Occ=0.000000D+00 E= 8.843101D-01 Symmetry=a' - MO Center= -3.6D-01, -6.5D-02, -3.2D-15, r^2= 2.2D+00 + Vector 23 Occ=0.000000D+00 E= 8.843102D-01 Symmetry=a' + MO Center= -3.6D-01, -6.5D-02, -1.1D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.111364 2 O s 32 -0.803815 2 O d 2 - 34 -0.751606 3 H s 2 -0.745911 1 H s + 13 1.111365 2 O s 32 -0.803816 2 O d 2 + 34 -0.751606 3 H s 2 -0.745912 1 H s 7 0.706895 1 H px 39 0.651069 3 H px 28 -0.614520 2 O d -2 12 0.565377 2 O s - 20 -0.466110 2 O px 30 0.450676 2 O d 0 + 20 -0.466109 2 O px 30 0.450675 2 O d 0 Vector 24 Occ=0.000000D+00 E= 9.139012D-01 Symmetry=a" - MO Center= 5.6D-03, 5.6D-02, -4.0D-16, r^2= 2.1D+00 + MO Center= 5.6D-03, 5.6D-02, 8.8D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.137835 2 O d -1 9 -0.786376 1 H pz - 41 0.785565 3 H pz 31 0.384712 2 O d 1 + 41 0.785566 3 H pz 31 0.384712 2 O d 1 38 -0.051921 3 H pz 6 0.051440 1 H pz Vector 25 Occ=0.000000D+00 E= 1.001796D+00 Symmetry=a' - MO Center= 5.9D-02, 7.8D-02, 2.2D-15, r^2= 2.1D+00 + MO Center= 5.9D-02, 7.8D-02, 1.7D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.615940 2 O s 2 -2.582368 1 H s - 34 -2.572376 3 H s 12 1.544846 2 O s - 17 1.183811 2 O px 8 0.756784 1 H py + 13 3.615942 2 O s 2 -2.582369 1 H s + 34 -2.572378 3 H s 12 1.544847 2 O s + 17 1.183812 2 O px 8 0.756784 1 H py 20 0.702821 2 O px 40 -0.631302 3 H py 30 0.541040 2 O d 0 14 -0.532904 2 O px Vector 26 Occ=0.000000D+00 E= 1.139496D+00 Symmetry=a" - MO Center= 1.8D-01, 1.2D-01, -1.6D-16, r^2= 1.6D+00 + MO Center= 1.8D-01, 1.2D-01, -7.2D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.599052 2 O pz 16 -0.945103 2 O pz @@ -8014,163 +8010,163 @@ File balance: exchanges= 0 moved= 0 time= 0.0 29 0.143966 2 O d -1 Vector 27 Occ=0.000000D+00 E= 1.169031D+00 Symmetry=a' - MO Center= -2.8D-01, -4.5D-02, 2.8D-16, r^2= 2.0D+00 + MO Center= -2.8D-01, -4.5D-02, -1.5D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.740265 1 H s 34 -4.707088 3 H s - 18 -1.870826 2 O py 8 -1.702301 1 H py - 39 1.539016 3 H px 40 -0.962330 3 H py + 2 4.740266 1 H s 34 -4.707092 3 H s + 18 -1.870826 2 O py 8 -1.702302 1 H py + 39 1.539016 3 H px 40 -0.962331 3 H py 21 -0.946505 2 O py 7 -0.635228 1 H px - 28 0.627169 2 O d -2 17 0.617031 2 O px + 28 0.627169 2 O d -2 17 0.617032 2 O px Vector 28 Occ=0.000000D+00 E= 1.262506D+00 Symmetry=a' - MO Center= -2.5D-01, -2.1D-02, -1.7D-15, r^2= 1.8D+00 + MO Center= -2.5D-01, -2.1D-02, -8.6D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.590857 2 O s 17 1.500445 2 O px - 1 -0.868945 1 H s 33 -0.860159 3 H s + 13 1.590855 2 O s 17 1.500444 2 O px + 1 -0.868945 1 H s 33 -0.860160 3 H s 30 -0.765941 2 O d 0 14 -0.617643 2 O px - 11 0.523383 2 O s 18 0.490115 2 O py - 12 -0.433791 2 O s 34 -0.424588 3 H s + 11 0.523383 2 O s 18 0.490116 2 O py + 12 -0.433792 2 O s 34 -0.424582 3 H s Vector 29 Occ=0.000000D+00 E= 1.680681D+00 Symmetry=a' - MO Center= 2.7D-01, 1.5D-01, 2.5D-17, r^2= 1.8D+00 + MO Center= 2.7D-01, 1.5D-01, -1.5D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.132187 1 H s 34 -1.129023 3 H s - 21 -1.064315 2 O py 18 -0.949859 2 O py + 2 1.132189 1 H s 34 -1.129024 3 H s + 21 -1.064315 2 O py 18 -0.949860 2 O py 7 -0.826352 1 H px 4 0.747597 1 H px 37 -0.658797 3 H py 39 0.652783 3 H px 28 -0.543361 2 O d -2 3 0.528522 1 H s Vector 30 Occ=0.000000D+00 E= 1.682697D+00 Symmetry=a" - MO Center= 2.5D-01, 1.3D-01, 8.5D-18, r^2= 1.5D+00 + MO Center= 2.5D-01, 1.3D-01, 1.7D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -0.936460 3 H pz 6 0.926241 1 H pz - 29 -0.788775 2 O d -1 31 -0.270400 2 O d 1 + 38 -0.936460 3 H pz 6 0.926242 1 H pz + 29 -0.788775 2 O d -1 31 -0.270399 2 O d 1 41 0.115949 3 H pz 9 -0.113437 1 H pz 24 0.069101 2 O d -1 Vector 31 Occ=0.000000D+00 E= 1.796848D+00 Symmetry=a" - MO Center= 3.7D-01, 1.9D-01, -5.7D-19, r^2= 1.4D+00 + MO Center= 3.7D-01, 1.9D-01, 3.2D-20, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.999822 1 H pz 38 0.987673 3 H pz - 19 -0.805405 2 O pz 31 0.701769 2 O d 1 - 29 -0.244352 2 O d -1 22 0.166946 2 O pz + 6 0.999821 1 H pz 38 0.987674 3 H pz + 19 -0.805406 2 O pz 31 0.701769 2 O d 1 + 29 -0.244351 2 O d -1 22 0.166946 2 O pz 41 -0.075974 3 H pz 9 -0.075091 1 H pz 26 -0.061636 2 O d 1 Vector 32 Occ=0.000000D+00 E= 2.010005D+00 Symmetry=a' - MO Center= 1.8D-01, 1.1D-01, -4.5D-17, r^2= 1.7D+00 + MO Center= 1.8D-01, 1.1D-01, -1.2D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.909179 2 O s 13 1.501753 2 O s - 34 -1.240878 3 H s 2 -1.210331 1 H s - 32 -1.118625 2 O d 2 4 1.039953 1 H px + 12 1.909180 2 O s 13 1.501754 2 O s + 34 -1.240877 3 H s 2 -1.210333 1 H s + 32 -1.118626 2 O d 2 4 1.039953 1 H px 37 0.918491 3 H py 28 -0.863110 2 O d -2 - 11 -0.786443 2 O s 36 0.603423 3 H px + 11 -0.786443 2 O s 36 0.603424 3 H px Vector 33 Occ=0.000000D+00 E= 2.060037D+00 Symmetry=a' - MO Center= 3.5D-01, 1.6D-01, -5.3D-17, r^2= 1.4D+00 + MO Center= 3.5D-01, 1.6D-01, 2.9D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.139399 1 H s 34 -2.136614 3 H s - 18 -1.388020 2 O py 8 -1.215955 1 H py + 2 2.139400 1 H s 34 -2.136616 3 H s + 18 -1.388021 2 O py 8 -1.215956 1 H py 40 -0.897585 3 H py 39 0.851926 3 H px - 15 0.821211 2 O py 5 0.795365 1 H py - 37 0.638315 3 H py 36 -0.498037 3 H px + 15 0.821212 2 O py 5 0.795366 1 H py + 37 0.638316 3 H py 36 -0.498036 3 H px Vector 34 Occ=0.000000D+00 E= 2.197019D+00 Symmetry=a' - MO Center= 3.8D-01, 2.0D-01, -6.3D-17, r^2= 1.3D+00 + MO Center= 3.8D-01, 2.0D-01, 3.8D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.520322 2 O s 11 1.423311 2 O s - 13 -0.933885 2 O s 36 0.785209 3 H px - 2 0.713980 1 H s 8 -0.654343 1 H py - 5 0.641671 1 H py 10 0.621479 2 O s - 34 0.567915 3 H s 39 -0.556571 3 H px + 12 -1.520322 2 O s 11 1.423312 2 O s + 13 -0.933885 2 O s 36 0.785210 3 H px + 2 0.713973 1 H s 8 -0.654339 1 H py + 5 0.641670 1 H py 10 0.621479 2 O s + 34 0.567923 3 H s 39 -0.556574 3 H px Vector 35 Occ=0.000000D+00 E= 2.329524D+00 Symmetry=a' - MO Center= 1.8D-01, 1.2D-01, 1.1D-16, r^2= 1.7D+00 + MO Center= 1.8D-01, 1.2D-01, 2.6D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.802322 1 H s 34 -4.795775 3 H s + 2 4.802323 1 H s 34 -4.795777 3 H s 18 -3.704192 2 O py 1 2.184361 1 H s - 33 -2.178238 3 H s 28 -1.627467 2 O d -2 - 8 -1.610018 1 H py 17 1.257390 2 O px - 32 1.249889 2 O d 2 21 -1.161527 2 O py + 33 -2.178238 3 H s 28 -1.627468 2 O d -2 + 8 -1.610018 1 H py 17 1.257389 2 O px + 32 1.249888 2 O d 2 21 -1.161527 2 O py - Vector 36 Occ=0.000000D+00 E= 2.607406D+00 Symmetry=a' - MO Center= 1.0D-01, 9.0D-02, 3.7D-18, r^2= 1.7D+00 + Vector 36 Occ=0.000000D+00 E= 2.607407D+00 Symmetry=a' + MO Center= 1.0D-01, 9.0D-02, 1.5D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 5.710847 2 O s 13 4.506110 2 O s 2 -3.238671 1 H s 34 -3.241979 3 H s 17 2.387170 2 O px 1 -1.666277 1 H s 33 -1.666869 3 H s 11 -1.500531 2 O s - 30 -1.044946 2 O d 0 5 0.903099 1 H py + 30 -1.044947 2 O d 0 5 0.903099 1 H py Vector 37 Occ=0.000000D+00 E= 3.176961D+00 Symmetry=a" - MO Center= -1.5D-01, 4.1D-03, 9.0D-17, r^2= 7.6D-01 + MO Center= -1.5D-01, 4.1D-03, 3.2D-17, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.135332 2 O d 1 31 -0.664373 2 O d 1 - 24 -0.369932 2 O d -1 22 0.324463 2 O pz + 24 -0.369933 2 O d -1 22 0.324464 2 O pz 41 -0.317991 3 H pz 9 -0.311073 1 H pz 29 0.215833 2 O d -1 19 0.170872 2 O pz 38 0.105015 3 H pz 6 0.103451 1 H pz Vector 38 Occ=0.000000D+00 E= 3.187686D+00 Symmetry=a' - MO Center= -1.4D-01, 8.5D-03, -4.1D-18, r^2= 7.8D-01 + MO Center= -1.4D-01, 8.5D-03, -6.8D-18, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.910774 2 O d 2 23 0.696853 2 O d -2 + 27 0.910775 2 O d 2 23 0.696853 2 O d -2 12 0.597152 2 O s 32 -0.518254 2 O d 2 - 28 -0.398034 2 O d -2 25 -0.357729 2 O d 0 - 13 0.336697 2 O s 7 0.327927 1 H px + 28 -0.398034 2 O d -2 25 -0.357728 2 O d 0 + 13 0.336698 2 O s 7 0.327926 1 H px 39 0.290779 3 H px 34 -0.262835 3 H s Vector 39 Occ=0.000000D+00 E= 3.197796D+00 Symmetry=a" - MO Center= -1.1D-01, 2.1D-02, -3.9D-17, r^2= 7.6D-01 + MO Center= -1.1D-01, 2.1D-02, 1.1D-17, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.144669 2 O d -1 29 -0.688474 2 O d -1 - 26 0.373051 2 O d 1 9 0.343657 1 H pz - 41 -0.335612 3 H pz 31 -0.225171 2 O d 1 + 24 1.144668 2 O d -1 29 -0.688474 2 O d -1 + 26 0.373052 2 O d 1 9 0.343657 1 H pz + 41 -0.335613 3 H pz 31 -0.225172 2 O d 1 6 -0.123423 1 H pz 38 0.119247 3 H pz Vector 40 Occ=0.000000D+00 E= 3.482530D+00 Symmetry=a' - MO Center= -3.3D-02, 4.4D-02, 2.5D-17, r^2= 8.9D-01 + MO Center= -3.3D-02, 4.4D-02, 3.0D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.664073 2 O s 13 1.715311 2 O s - 17 1.475062 2 O px 2 -1.388390 1 H s - 34 -1.393739 3 H s 33 -1.273650 3 H s - 1 -1.266090 1 H s 25 -1.123259 2 O d 0 - 5 0.818082 1 H py 36 0.674038 3 H px + 12 3.664075 2 O s 13 1.715312 2 O s + 17 1.475062 2 O px 2 -1.388391 1 H s + 34 -1.393740 3 H s 33 -1.273651 3 H s + 1 -1.266091 1 H s 25 -1.123260 2 O d 0 + 5 0.818083 1 H py 36 0.674038 3 H px Vector 41 Occ=0.000000D+00 E= 3.756596D+00 Symmetry=a' - MO Center= -5.8D-02, 3.8D-02, -2.7D-19, r^2= 8.8D-01 + MO Center= -5.8D-02, 3.8D-02, -7.6D-20, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.387575 1 H s 34 -2.353367 3 H s - 18 -2.189632 2 O py 1 1.447925 1 H s - 33 -1.416629 3 H s 23 -1.052502 2 O d -2 + 2 2.387574 1 H s 34 -2.353370 3 H s + 18 -2.189632 2 O py 1 1.447924 1 H s + 33 -1.416632 3 H s 23 -1.052502 2 O d -2 5 -0.816324 1 H py 8 -0.818835 1 H py - 27 0.808658 2 O d 2 36 0.777565 3 H px + 27 0.808657 2 O d 2 36 0.777566 3 H px center of mass -------------- - x = -0.14509271 y = 0.05700309 z = 0.00000000 + x = -0.14509260 y = 0.05700286 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.869600507631 0.487126984029 0.000000000000 - 0.487126984029 2.620042688758 0.000000000000 - 0.000000000000 0.000000000000 6.489643196390 + 3.869599329909 0.487125699165 0.000000000000 + 0.487125699165 2.620042024593 0.000000000000 + 0.000000000000 0.000000000000 6.489641354502 Multipole analysis of the density --------------------------------- @@ -8179,19 +8175,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.687690 0.580766 0.580766 -0.473842 - 1 0 1 0 0.232207 -0.333520 -0.333520 0.899247 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 1 1 0 0 0.687690 0.580765 0.580765 -0.473841 + 1 0 1 0 0.232207 -0.333519 -0.333519 0.899244 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - 2 2 0 0 -4.720623 -3.563004 -3.563004 2.405386 - 2 1 1 0 -0.339590 0.129701 0.129701 -0.598991 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -3.600111 -3.747962 -3.747962 3.895812 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 2 0 0 -4.720622 -3.563004 -3.563004 2.405385 + 2 1 1 0 -0.339590 0.129700 0.129700 -0.598990 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -3.600112 -3.747961 -3.747961 3.895810 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -5.866499 -2.933249 -2.933249 0.000000 - Parallel integral file used 7 records with 0 large values + Parallel integral file used 6 records with 0 large values General Information @@ -8205,7 +8201,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 + Maximum number of iterations: 30 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-07 @@ -8229,8 +8225,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --- ---------- --------- --------- --------- H 0.35 60 15.0 590 O 0.60 70 12.0 590 - X O 0.00 0 0.0 0 - X H 0.00 0 0.0 0 + X O 0.00 70 0.0 590 + X H 0.00 60 0.0 590 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 @@ -8247,7 +8243,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters + dE off: 2 iters 30 iters 30 iters Screening Tolerance Information @@ -8278,25 +8274,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 H 0.384917 1.728969 0.000000 0.004522 0.001058 0.000000 + 1 H 0.384918 1.728968 0.000000 0.004522 0.001058 0.000000 2 O -0.269234 0.015175 0.000000 -0.010564 -0.001760 0.000000 - 3 H 1.295117 -0.951124 0.000000 0.006123 0.000728 0.000000 + 3 H 1.295116 -0.951124 0.000000 0.006123 0.000729 0.000000 4 X O 3.980542 -3.172106 0.000000 0.000000 0.000000 0.000000 - 5 X H 3.903371 -4.278669 -1.448375 0.000000 0.000000 0.000000 - 6 X H 3.903371 -4.278669 1.448375 0.000000 0.000000 0.000000 + 5 X H 3.903370 -4.278669 -1.448375 0.000000 0.000000 0.000000 + 6 X H 3.903370 -4.278669 1.448375 0.000000 0.000000 0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.05 | + | CPU | 0.00 | 0.10 | ---------------------------------------- - | WALL | 0.00 | 0.05 | + | WALL | 0.00 | 0.10 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -76.43289793 -1.3D-02 0.00480 0.00190 0.07665 0.18419 5.6 +@ 1 -76.43289793 -1.3D-02 0.00480 0.00190 0.07665 0.18419 9.4 @@ -8310,7 +8306,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch r2 2 1 0.97072 0.00258 2 Stretch r3 3 2 0.97301 0.00480 - 3 Bend a3 3 2 1 100.81184 -0.00371 + 3 Bend a3 3 2 1 100.81183 -0.00371 4 Stretch r4 4 3 1.84411 -0.00002 5 Bend a4 4 3 2 172.11114 -0.00001 6 Torsion d4 4 3 2 1 180.00000 0.00000 @@ -8362,7 +8358,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 + Maximum number of iterations: 30 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-07 @@ -8386,8 +8382,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --- ---------- --------- --------- --------- H 0.35 60 15.0 590 O 0.60 70 12.0 590 - X O 0.00 0 0.0 0 - X H 0.00 0 0.0 0 + X O 0.00 70 0.0 590 + X H 0.00 60 0.0 590 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 @@ -8404,7 +8400,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters + dE off: 2 iters 30 iters 30 iters Screening Tolerance Information @@ -8419,13 +8415,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------- DFT-D3 Model - s6 scale factor : 1.000000000000 - s8 scale factor : 0.844325150000 - sr6 scale factor : 1.177559540000 - sr8 scale factor : 1.000000000000 - vdW contrib : -0.000004495465 + s8 scale factor : 1.000000000000 + sr6 scale factor : 0.844325150000 + sr8 scale factor : 1.177559540000 + vdW contrib : 1.000000000000 + DFT-D3 Model + s8 scale factor : -0.000004495464 + sr6 scale factor : + Loading old vectors from job with title : H2O with Xs @@ -8444,13 +8443,12 @@ H2O with Xs 6 a' 7 a' 8 a' 9 a" 10 a' 11 a' 12 a' 13 a' 14 a" 15 a' - Time after variat. SCF: 5.6 - Time prior to 1st pass: 5.6 - Local filesystem for scratch_dir + Time after variat. SCF: 9.4 + Time prior to 1st pass: 9.4 Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 590460 + Max. records in memory = 4 Max. records in file = 57350 No. of bits per label = 8 No. of bits per value = 64 @@ -8459,50 +8457,49 @@ H2O with Xs File balance: exchanges= 0 moved= 0 time= 0.0 - Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 3148870 + Max. records in memory = 15 Max. recs in file = 305850 - Grid integrated density: 10.000000095799 + Grid integrated density: 10.000000095800 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.80 25802258 - Stack Space remaining (MW): 26.21 26214012 + Heap Space remaining (MW): 12.66 12658192 + Stack Space remaining (MW): 13.11 13106812 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4328842343 -8.55D+01 1.11D-03 1.51D-03 5.7 - Grid integrated density: 10.000000095426 + d= 0,ls=0.0,diis 1 -76.4328842328 -8.55D+01 1.11D-03 1.51D-03 9.5 + Grid integrated density: 10.000000095427 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4330921393 -2.08D-04 1.55D-04 6.62D-05 5.7 - Grid integrated density: 10.000000096739 + d= 0,ls=0.0,diis 2 -76.4330921395 -2.08D-04 1.55D-04 6.62D-05 9.6 + Grid integrated density: 10.000000096740 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 3 -76.4330931544 -1.02D-06 1.00D-04 5.95D-05 5.8 - Grid integrated density: 10.000000095986 + d= 0,ls=0.0,diis 3 -76.4330931547 -1.02D-06 1.00D-04 5.95D-05 9.7 + Grid integrated density: 10.000000095987 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 4 -76.4330976731 -4.52D-06 3.44D-05 1.19D-05 5.8 - Grid integrated density: 10.000000096130 + d= 0,ls=0.0,diis 4 -76.4330976732 -4.52D-06 3.44D-05 1.19D-05 9.7 + Grid integrated density: 10.000000096132 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 5 -76.4330988040 -1.13D-06 2.51D-06 1.87D-08 5.9 - Grid integrated density: 10.000000096124 + d= 0,ls=0.0,diis 5 -76.4330988042 -1.13D-06 2.51D-06 1.87D-08 9.8 + Grid integrated density: 10.000000096125 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 6 -76.4330988062 -2.16D-09 4.67D-07 1.11D-09 5.9 + d= 0,ls=0.0,diis 6 -76.4330988063 -2.16D-09 4.67D-07 1.11D-09 9.9 - Total DFT energy = -76.433098806203 - One electron energy = -122.740500324768 - Coulomb energy = 46.511167283053 - Exchange-Corr. energy = -9.301360611194 - Nuclear repulsion energy = 9.097599342172 + Total DFT energy = -76.433098806339 + One electron energy = -122.740500929837 + Coulomb energy = 46.511167581899 + Exchange-Corr. energy = -9.301360646321 + Nuclear repulsion energy = 9.097599683385 - Dispersion correction = -0.000004495465 + Dispersion correction = -0.000004495464 - Numeric. integr. density = 10.000000096124 + Numeric. integr. density = 10.000000096125 - Total iterative time = 0.3s + Total iterative time = 0.5s @@ -8519,13 +8516,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878457D+01 Symmetry=a' - MO Center= -1.3D-01, 1.0D-02, 1.6D-28, r^2= 1.5D-02 + MO Center= -1.3D-01, 1.0D-02, -1.3D-28, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.004553 2 O s Vector 2 Occ=2.000000D+00 E=-9.417820D-01 Symmetry=a' - MO Center= 6.3D-02, 7.9D-02, -1.2D-16, r^2= 4.9D-01 + MO Center= 6.3D-02, 7.9D-02, -5.2D-16, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.449467 2 O s 12 0.358939 2 O s @@ -8535,7 +8532,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 -0.036744 3 H s 2 -0.036417 1 H s Vector 3 Occ=2.000000D+00 E=-4.845011D-01 Symmetry=a' - MO Center= 7.6D-02, 8.2D-02, -9.9D-18, r^2= 7.8D-01 + MO Center= 7.6D-02, 8.2D-02, -4.5D-18, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.484812 2 O py 1 0.367390 1 H s @@ -8545,7 +8542,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 36 0.039727 3 H px 28 -0.034633 2 O d -2 Vector 4 Occ=2.000000D+00 E=-3.492156D-01 Symmetry=a' - MO Center= -1.8D-01, -8.9D-03, 4.9D-17, r^2= 7.6D-01 + MO Center= -1.8D-01, -8.9D-03, -1.0D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.515348 2 O px 12 -0.341345 2 O s @@ -8555,7 +8552,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 0.094700 2 O py 2 0.074415 1 H s Vector 5 Occ=2.000000D+00 E=-2.663351D-01 Symmetry=a" - MO Center= -8.6D-02, 2.6D-02, -2.4D-15, r^2= 7.3D-01 + MO Center= -8.6D-02, 2.6D-02, -7.5D-16, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.631728 2 O pz 19 0.415098 2 O pz @@ -8564,7 +8561,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.027574 3 H pz Vector 6 Occ=0.000000D+00 E=-3.697937D-02 Symmetry=a' - MO Center= 6.9D-01, 3.0D-01, 2.4D-15, r^2= 6.5D+00 + MO Center= 6.9D-01, 3.0D-01, -3.7D-16, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.475397 3 H s 3 0.472420 1 H s @@ -8574,7 +8571,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.139077 2 O px 33 0.070859 3 H s Vector 7 Occ=0.000000D+00 E= 1.803645D-02 Symmetry=a' - MO Center= 6.7D-01, 3.0D-01, -6.8D-16, r^2= 1.1D+01 + MO Center= 6.7D-01, 3.0D-01, 1.3D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.209913 1 H s 35 -2.207050 3 H s @@ -8583,18 +8580,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 -0.175480 2 O py 20 0.133063 2 O px 14 0.066930 2 O px 17 0.062652 2 O px - Vector 8 Occ=0.000000D+00 E= 8.986689D-02 Symmetry=a' - MO Center= -3.7D-01, -8.4D-02, 2.9D-15, r^2= 9.5D+00 + Vector 8 Occ=0.000000D+00 E= 8.986690D-02 Symmetry=a' + MO Center= -3.7D-01, -8.4D-02, 4.9D-15, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.034951 2 O s 20 1.277411 2 O px 2 -0.997104 1 H s 34 -0.991619 3 H s 35 -0.806578 3 H s 3 -0.796611 1 H s 21 0.455934 2 O py 8 0.319864 1 H py - 39 0.285133 3 H px 14 -0.246190 2 O px + 39 0.285133 3 H px 14 -0.246189 2 O px Vector 9 Occ=0.000000D+00 E= 1.061068D-01 Symmetry=a" - MO Center= -2.6D-01, -3.5D-02, -1.7D-14, r^2= 5.9D+00 + MO Center= -2.6D-01, -3.5D-02, 7.9D-16, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.266767 2 O pz 19 -0.282255 2 O pz @@ -8602,37 +8599,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.136784 3 H pz 31 -0.030770 2 O d 1 Vector 10 Occ=0.000000D+00 E= 1.173379D-01 Symmetry=a' - MO Center= 3.3D-01, 1.5D-01, 7.8D-15, r^2= 7.8D+00 + MO Center= 3.3D-01, 1.5D-01, -1.8D-16, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.150192 2 O s 20 -0.851546 2 O px - 35 -0.620194 3 H s 3 -0.574975 1 H s + 13 1.150193 2 O s 20 -0.851546 2 O px + 35 -0.620193 3 H s 3 -0.574976 1 H s 8 0.340401 1 H py 34 0.340263 3 H s 2 0.336583 1 H s 39 0.325647 3 H px - 21 -0.310263 2 O py 12 -0.270585 2 O s + 21 -0.310262 2 O py 12 -0.270585 2 O s Vector 11 Occ=0.000000D+00 E= 1.312833D-01 Symmetry=a' - MO Center= 6.7D-01, 3.2D-01, -2.2D-16, r^2= 8.1D+00 + MO Center= 6.7D-01, 3.2D-01, -4.9D-16, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.266557 1 H s 35 -2.247437 3 H s + 3 2.266557 1 H s 35 -2.247438 3 H s 21 -0.769166 2 O py 39 0.599526 3 H px - 8 -0.576445 1 H py 15 0.332031 2 O py + 8 -0.576444 1 H py 15 0.332031 2 O py 7 -0.316657 1 H px 20 0.278949 2 O px 40 -0.240724 3 H py 2 0.189412 1 H s Vector 12 Occ=0.000000D+00 E= 1.646812D-01 Symmetry=a' - MO Center= -4.7D-01, -1.2D-01, 1.5D-15, r^2= 8.1D+00 + MO Center= -4.7D-01, -1.2D-01, -1.7D-18, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.618027 2 O py 3 -2.207501 1 H s 35 2.210316 3 H s 2 -2.194165 1 H s 34 2.200881 3 H s 20 -0.936995 2 O px 18 0.244793 2 O py 8 0.236655 1 H py - 40 0.176627 3 H py 1 -0.170313 1 H s + 40 0.176626 3 H py 1 -0.170313 1 H s Vector 13 Occ=0.000000D+00 E= 2.064040D-01 Symmetry=a' - MO Center= 1.4D-01, 1.1D-01, 2.8D-15, r^2= 4.9D+00 + MO Center= 1.4D-01, 1.1D-01, -2.0D-15, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.705682 2 O s 2 -2.249168 1 H s @@ -8642,14 +8639,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 0.387412 3 H px 17 0.211633 2 O px Vector 14 Occ=0.000000D+00 E= 2.582400D-01 Symmetry=a" - MO Center= 4.7D-01, 2.2D-01, -7.0D-16, r^2= 3.8D+00 + MO Center= 4.7D-01, 2.2D-01, -8.7D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.091414 1 H pz 41 -1.096599 3 H pz 29 -0.066987 2 O d -1 24 0.033654 2 O d -1 Vector 15 Occ=0.000000D+00 E= 2.682497D-01 Symmetry=a' - MO Center= -1.2D-02, 5.2D-02, 7.3D-15, r^2= 5.3D+00 + MO Center= -1.2D-02, 5.2D-02, 2.6D-15, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.655803 2 O s 2 -2.333176 1 H s @@ -8658,66 +8655,66 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 0.624837 2 O px 40 -0.583540 3 H py 39 -0.434730 3 H px 3 -0.391411 1 H s - Vector 16 Occ=0.000000D+00 E= 2.973508D-01 Symmetry=a" - MO Center= 2.7D-01, 1.6D-01, -1.6D-15, r^2= 4.4D+00 + Vector 16 Occ=0.000000D+00 E= 2.973509D-01 Symmetry=a" + MO Center= 2.7D-01, 1.6D-01, -2.4D-15, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 -1.277658 2 O pz 9 1.161956 1 H pz - 41 1.154857 3 H pz 19 -0.554960 2 O pz + 41 1.154858 3 H pz 19 -0.554960 2 O pz 16 -0.164840 2 O pz Vector 17 Occ=0.000000D+00 E= 4.217464D-01 Symmetry=a' - MO Center= 3.6D-01, 1.9D-01, 5.5D-17, r^2= 5.4D+00 + MO Center= 3.6D-01, 1.9D-01, 7.9D-18, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 -2.208472 3 H py 21 2.163567 2 O py 7 1.806262 1 H px 8 -1.379895 1 H py 3 -1.071725 1 H s 35 1.071511 3 H s - 20 -0.772766 2 O px 2 0.559866 1 H s - 34 -0.561360 3 H s 39 -0.523639 3 H px + 20 -0.772766 2 O px 2 0.559867 1 H s + 34 -0.561361 3 H s 39 -0.523639 3 H px Vector 18 Occ=0.000000D+00 E= 4.750986D-01 Symmetry=a' - MO Center= 6.3D-01, 2.4D-01, 2.9D-16, r^2= 5.0D+00 + MO Center= 6.3D-01, 2.4D-01, 1.6D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.034319 2 O s 34 -2.751822 3 H s - 2 -2.600821 1 H s 12 2.375263 2 O s - 8 1.541285 1 H py 39 1.537612 3 H px - 40 -0.848615 3 H py 7 0.644516 1 H px - 35 -0.616087 3 H s 3 -0.579155 1 H s + 13 5.034319 2 O s 34 -2.751819 3 H s + 2 -2.600825 1 H s 12 2.375264 2 O s + 8 1.541288 1 H py 39 1.537611 3 H px + 40 -0.848613 3 H py 7 0.644516 1 H px + 35 -0.616086 3 H s 3 -0.579156 1 H s Vector 19 Occ=0.000000D+00 E= 4.952650D-01 Symmetry=a' - MO Center= 4.9D-01, 2.7D-01, 1.9D-17, r^2= 4.9D+00 + MO Center= 4.9D-01, 2.7D-01, 3.0D-17, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.254604 1 H s 34 -6.153103 3 H s - 8 -3.278764 1 H py 39 2.288617 3 H px - 40 -2.300036 3 H py 21 -1.451507 2 O py + 2 6.254603 1 H s 34 -6.153107 3 H s + 8 -3.278763 1 H py 39 2.288619 3 H px + 40 -2.300037 3 H py 21 -1.451507 2 O py 3 1.349823 1 H s 35 -1.330336 3 H s - 18 -1.160753 2 O py 20 0.508285 2 O px + 18 -1.160753 2 O py 20 0.508286 2 O px Vector 20 Occ=0.000000D+00 E= 5.866942D-01 Symmetry=a' - MO Center= 1.3D-02, 6.0D-02, 1.4D-17, r^2= 4.0D+00 + MO Center= 1.3D-02, 6.0D-02, 2.6D-18, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.213593 1 H s 34 -6.233939 3 H s + 2 6.213593 1 H s 34 -6.233938 3 H s 21 -2.148830 2 O py 8 -1.847778 1 H py - 40 -1.440730 3 H py 39 1.173040 3 H px + 40 -1.440729 3 H py 39 1.173040 3 H px 18 -0.929370 2 O py 3 0.799210 1 H s 35 -0.801611 3 H s 20 0.770356 2 O px Vector 21 Occ=0.000000D+00 E= 7.049222D-01 Symmetry=a' - MO Center= 2.4D-01, 1.4D-01, -4.3D-15, r^2= 3.1D+00 + MO Center= 2.4D-01, 1.4D-01, -4.2D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.973580 2 O s 2 -3.978531 1 H s 34 -3.982628 3 H s 20 1.414670 2 O px - 12 1.300135 2 O s 30 -0.613064 2 O d 0 + 12 1.300134 2 O s 30 -0.613064 2 O d 0 1 0.563321 1 H s 33 0.562472 3 H s 39 0.542467 3 H px 21 0.505122 2 O py Vector 22 Occ=0.000000D+00 E= 8.696457D-01 Symmetry=a" - MO Center= -4.1D-01, -8.9D-02, -6.3D-15, r^2= 2.0D+00 + MO Center= -4.1D-01, -8.9D-02, -6.7D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.017316 2 O d 1 22 -0.798223 2 O pz @@ -8726,10 +8723,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 0.076587 2 O pz Vector 23 Occ=0.000000D+00 E= 8.813715D-01 Symmetry=a' - MO Center= -3.9D-01, -8.3D-02, 9.8D-15, r^2= 2.1D+00 + MO Center= -3.9D-01, -8.3D-02, 9.4D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.110554 2 O s 2 -0.760992 1 H s + 13 1.110555 2 O s 2 -0.760992 1 H s 34 -0.763331 3 H s 32 -0.745215 2 O d 2 7 0.691968 1 H px 39 0.663640 3 H px 12 0.616009 2 O s 28 -0.608949 2 O d -2 @@ -8744,7 +8741,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.052453 3 H pz 6 0.052123 1 H pz Vector 25 Occ=0.000000D+00 E= 1.012489D+00 Symmetry=a' - MO Center= 1.1D-01, 9.7D-02, -5.8D-15, r^2= 2.1D+00 + MO Center= 1.1D-01, 9.7D-02, -5.3D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.571434 2 O s 2 -2.555514 1 H s @@ -8754,36 +8751,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 32 0.530868 2 O d 2 14 -0.526784 2 O px Vector 26 Occ=0.000000D+00 E= 1.143627D+00 Symmetry=a" - MO Center= 1.9D-01, 1.3D-01, -2.1D-16, r^2= 1.6D+00 + MO Center= 1.9D-01, 1.3D-01, 2.5D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.614024 2 O pz 16 -0.945482 2 O pz + 19 1.614025 2 O pz 16 -0.945482 2 O pz 9 -0.632569 1 H pz 41 -0.629707 3 H pz 31 -0.418607 2 O d 1 22 0.166758 2 O pz 29 0.151172 2 O d -1 Vector 27 Occ=0.000000D+00 E= 1.174200D+00 Symmetry=a' - MO Center= -2.7D-01, -4.4D-02, -3.0D-16, r^2= 2.1D+00 + MO Center= -2.7D-01, -4.4D-02, -3.9D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.757944 1 H s 34 -4.735548 3 H s - 18 -1.896841 2 O py 8 -1.695017 1 H py - 39 1.567262 3 H px 21 -1.036025 2 O py - 40 -0.905921 3 H py 17 0.665019 2 O px + 2 4.757944 1 H s 34 -4.735550 3 H s + 18 -1.896841 2 O py 8 -1.695018 1 H py + 39 1.567263 3 H px 21 -1.036025 2 O py + 40 -0.905922 3 H py 17 0.665019 2 O px 7 -0.637973 1 H px 28 0.612056 2 O d -2 Vector 28 Occ=0.000000D+00 E= 1.261515D+00 Symmetry=a' - MO Center= -2.5D-01, -2.7D-02, 4.0D-15, r^2= 1.8D+00 + MO Center= -2.5D-01, -2.7D-02, 4.5D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.593462 2 O s 17 1.497607 2 O px 1 -0.868849 1 H s 33 -0.862907 3 H s 30 -0.768671 2 O d 0 14 -0.617845 2 O px - 18 0.520954 2 O py 11 0.517510 2 O s - 12 -0.427082 2 O s 34 -0.413560 3 H s + 18 0.520955 2 O py 11 0.517510 2 O s + 12 -0.427082 2 O s 34 -0.413558 3 H s Vector 29 Occ=0.000000D+00 E= 1.679504D+00 Symmetry=a' - MO Center= 2.7D-01, 1.5D-01, 6.5D-18, r^2= 1.8D+00 + MO Center= 2.7D-01, 1.5D-01, 1.1D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.030113 2 O py 2 -0.917741 1 H s @@ -8793,56 +8790,56 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.552592 3 H px 28 0.513392 2 O d -2 Vector 30 Occ=0.000000D+00 E= 1.690594D+00 Symmetry=a" - MO Center= 2.4D-01, 1.4D-01, 5.0D-18, r^2= 1.5D+00 + MO Center= 2.4D-01, 1.4D-01, -1.3D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -0.942498 3 H pz 6 0.934704 1 H pz + 38 -0.942497 3 H pz 6 0.934704 1 H pz 29 -0.812043 2 O d -1 31 -0.292207 2 O d 1 - 41 0.102168 3 H pz 9 -0.100286 1 H pz + 41 0.102168 3 H pz 9 -0.100287 1 H pz 24 0.069152 2 O d -1 Vector 31 Occ=0.000000D+00 E= 1.792075D+00 Symmetry=a" - MO Center= 3.7D-01, 1.9D-01, -9.1D-20, r^2= 1.4D+00 + MO Center= 3.7D-01, 1.9D-01, -2.1D-19, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.994620 1 H pz 38 0.985493 3 H pz + 6 0.994619 1 H pz 38 0.985494 3 H pz 19 -0.793619 2 O pz 31 0.673695 2 O d 1 - 29 -0.245440 2 O d -1 22 0.176441 2 O pz + 29 -0.245439 2 O d -1 22 0.176441 2 O pz 41 -0.085616 3 H pz 9 -0.085057 1 H pz 26 -0.060413 2 O d 1 Vector 32 Occ=0.000000D+00 E= 2.040566D+00 Symmetry=a' - MO Center= 1.8D-01, 1.2D-01, 7.9D-17, r^2= 1.7D+00 + MO Center= 1.8D-01, 1.2D-01, 1.0D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.806244 2 O s 13 1.401804 2 O s - 34 -1.148461 3 H s 32 -1.120978 2 O d 2 - 2 -1.114145 1 H s 4 1.083811 1 H px - 37 0.929073 3 H py 28 -0.923873 2 O d -2 + 34 -1.148460 3 H s 32 -1.120979 2 O d 2 + 2 -1.114146 1 H s 4 1.083811 1 H px + 37 0.929072 3 H py 28 -0.923873 2 O d -2 11 -0.716173 2 O s 36 0.638126 3 H px Vector 33 Occ=0.000000D+00 E= 2.062839D+00 Symmetry=a' - MO Center= 3.4D-01, 1.7D-01, -9.3D-18, r^2= 1.4D+00 + MO Center= 3.4D-01, 1.7D-01, -2.1D-18, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.261496 1 H s 34 -2.256925 3 H s - 18 -1.524852 2 O py 8 -1.250012 1 H py + 18 -1.524853 2 O py 8 -1.250012 1 H py 39 0.894797 3 H px 40 -0.894629 3 H py - 15 0.841046 2 O py 5 0.770829 1 H py + 15 0.841046 2 O py 5 0.770830 1 H py 37 0.599002 3 H py 17 0.551710 2 O px Vector 34 Occ=0.000000D+00 E= 2.201570D+00 Symmetry=a' - MO Center= 3.8D-01, 2.0D-01, -1.1D-17, r^2= 1.4D+00 + MO Center= 3.8D-01, 2.0D-01, -8.5D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.702917 2 O s 11 -1.491767 2 O s - 13 1.109711 2 O s 2 -0.826531 1 H s - 36 -0.751544 3 H px 34 -0.725899 3 H s - 8 0.692703 1 H py 5 -0.655405 1 H py - 10 -0.655445 2 O s 39 0.604400 3 H px + 13 1.109712 2 O s 2 -0.826529 1 H s + 36 -0.751544 3 H px 34 -0.725902 3 H s + 8 0.692702 1 H py 5 -0.655404 1 H py + 10 -0.655445 2 O s 39 0.604401 3 H px Vector 35 Occ=0.000000D+00 E= 2.333380D+00 Symmetry=a' - MO Center= 1.8D-01, 1.2D-01, 6.7D-18, r^2= 1.7D+00 + MO Center= 1.8D-01, 1.2D-01, 1.4D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 4.692486 1 H s 34 -4.689714 3 H s @@ -8852,7 +8849,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 32 1.288788 2 O d 2 21 -1.169462 2 O py Vector 36 Occ=0.000000D+00 E= 2.589446D+00 Symmetry=a' - MO Center= 1.1D-01, 9.5D-02, -1.7D-16, r^2= 1.7D+00 + MO Center= 1.1D-01, 9.5D-02, -1.4D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 5.733370 2 O s 13 4.542245 2 O s @@ -8862,17 +8859,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 -1.017550 2 O d 0 5 0.908406 1 H py Vector 37 Occ=0.000000D+00 E= 3.175808D+00 Symmetry=a" - MO Center= -1.4D-01, 5.8D-03, 2.8D-16, r^2= 7.6D-01 + MO Center= -1.4D-01, 5.8D-03, 1.2D-18, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.126832 2 O d 1 31 -0.656668 2 O d 1 + 26 1.126831 2 O d 1 31 -0.656668 2 O d 1 24 -0.393344 2 O d -1 22 0.325702 2 O pz 41 -0.317694 3 H pz 9 -0.313636 1 H pz 29 0.228790 2 O d -1 19 0.172008 2 O pz 38 0.105848 3 H pz 6 0.104960 1 H pz Vector 38 Occ=0.000000D+00 E= 3.187384D+00 Symmetry=a' - MO Center= -1.4D-01, 8.2D-03, 7.8D-18, r^2= 7.8D-01 + MO Center= -1.4D-01, 8.2D-03, -3.9D-18, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.862466 2 O d 2 23 0.705101 2 O d -2 @@ -8882,7 +8879,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 0.284514 2 O s 34 -0.234488 3 H s Vector 39 Occ=0.000000D+00 E= 3.199393D+00 Symmetry=a" - MO Center= -9.4D-02, 2.3D-02, 2.8D-16, r^2= 7.6D-01 + MO Center= -9.4D-02, 2.3D-02, -2.7D-17, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.137450 2 O d -1 29 -0.682638 2 O d -1 @@ -8891,35 +8888,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.126100 1 H pz 38 0.123459 3 H pz Vector 40 Occ=0.000000D+00 E= 3.496485D+00 Symmetry=a' - MO Center= -1.6D-02, 4.9D-02, -1.4D-17, r^2= 8.9D-01 + MO Center= -1.6D-02, 4.9D-02, 3.5D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.624491 2 O s 13 1.699316 2 O s 17 1.417243 2 O px 2 -1.379455 1 H s - 34 -1.384867 3 H s 1 -1.261005 1 H s + 34 -1.384867 3 H s 1 -1.261006 1 H s 33 -1.266883 3 H s 25 -1.099125 2 O d 0 5 0.830018 1 H py 36 0.688487 3 H px Vector 41 Occ=0.000000D+00 E= 3.761335D+00 Symmetry=a' - MO Center= -4.9D-02, 4.0D-02, 7.1D-20, r^2= 8.8D-01 + MO Center= -4.9D-02, 4.0D-02, -2.0D-20, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.443333 1 H s 34 -2.419989 3 H s + 2 2.443333 1 H s 34 -2.419990 3 H s 18 -2.256538 2 O py 1 1.480525 1 H s - 33 -1.459119 3 H s 23 -1.024630 2 O d -2 + 33 -1.459120 3 H s 23 -1.024630 2 O d -2 8 -0.837174 1 H py 27 0.840728 2 O d 2 - 5 -0.832401 1 H py 17 0.794076 2 O px + 5 -0.832401 1 H py 17 0.794077 2 O px center of mass -------------- - x = -0.12506884 y = 0.06179428 z = 0.00000000 + x = -0.12506878 y = 0.06179422 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.928296763111 0.581035580500 0.000000000000 - 0.581035580500 2.522054546797 0.000000000000 - 0.000000000000 0.000000000000 6.450351309908 + 3.928296615494 0.581035366093 0.000000000000 + 0.581035366093 2.522054209783 0.000000000000 + 0.000000000000 0.000000000000 6.450350825277 Multipole analysis of the density --------------------------------- @@ -8928,8 +8925,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.671509 0.489384 0.489384 -0.307260 - 1 0 1 0 0.239083 -0.357157 -0.357157 0.953397 + 1 1 0 0 0.671509 0.489384 0.489384 -0.307259 + 1 0 1 0 0.239083 -0.357157 -0.357157 0.953396 1 0 0 1 0.000000 0.000000 0.000000 0.000000 2 2 0 0 -4.721249 -3.515536 -3.515536 2.309823 @@ -8940,7 +8937,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 0 0 2 -5.862978 -2.931489 -2.931489 0.000000 - Parallel integral file used 8 records with 0 large values + Parallel integral file used 6 records with 0 large values Line search: step= 1.00 grad=-3.4D-04 hess= 1.4D-04 energy= -76.433099 mode=downhill @@ -8962,12 +8959,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 H 1.0000 0.17759919 0.92763928 0.00000000 - 2 O 8.0000 -0.12697456 0.01061899 0.00000000 - 3 H 1.0000 0.69374080 -0.50199453 0.00000000 - 4 X O 0.0000 2.10904394 -1.68426859 0.00000000 - 5 X H 0.0000 2.06535782 -2.26965118 -0.76643566 - 6 X H 0.0000 2.06535782 -2.26965118 0.76643566 + 1 H 1.0000 0.17759927 0.92763925 0.00000000 + 2 O 8.0000 -0.12697458 0.01061896 0.00000000 + 3 H 1.0000 0.69374077 -0.50199453 0.00000000 + 4 X O 0.0000 2.10904393 -1.68426857 0.00000000 + 5 X H 0.0000 2.06535782 -2.26965116 -0.76643566 + 6 X H 0.0000 2.06535782 -2.26965116 0.76643566 Atomic Mass ----------- @@ -8976,13 +8973,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 O 15.994910 - Effective nuclear repulsion energy (a.u.) 9.1042655315 + Effective nuclear repulsion energy (a.u.) 9.1042655533 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.2729831467 0.9648877570 0.0000000000 + -0.2729833864 0.9648873156 0.0000000000 Symmetry information -------------------- @@ -9033,7 +9030,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 + Maximum number of iterations: 30 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-07 @@ -9057,8 +9054,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --- ---------- --------- --------- --------- H 0.35 60 15.0 590 O 0.60 70 12.0 590 - X O 0.00 0 0.0 0 - X H 0.00 0 0.0 0 + X O 0.00 70 0.0 590 + X H 0.00 60 0.0 590 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 @@ -9075,7 +9072,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters + dE off: 2 iters 30 iters 30 iters Screening Tolerance Information @@ -9090,13 +9087,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------- DFT-D3 Model - s6 scale factor : 1.000000000000 - s8 scale factor : 0.844325150000 - sr6 scale factor : 1.177559540000 - sr8 scale factor : 1.000000000000 - vdW contrib : -0.000004569724 + s8 scale factor : 1.000000000000 + sr6 scale factor : 0.844325150000 + sr8 scale factor : 1.177559540000 + vdW contrib : 1.000000000000 + DFT-D3 Model + s8 scale factor : -0.000004569722 + sr6 scale factor : + Loading old vectors from job with title : H2O with Xs @@ -9115,13 +9115,12 @@ H2O with Xs 6 a' 7 a' 8 a' 9 a" 10 a' 11 a' 12 a' 13 a' 14 a" 15 a' - Time after variat. SCF: 5.9 - Time prior to 1st pass: 5.9 - Local filesystem for scratch_dir + Time after variat. SCF: 9.9 + Time prior to 1st pass: 9.9 Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 590460 + Max. records in memory = 4 Max. records in file = 57349 No. of bits per label = 8 No. of bits per value = 64 @@ -9130,47 +9129,46 @@ H2O with Xs File balance: exchanges= 0 moved= 0 time= 0.0 - Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 3148870 + Max. records in memory = 15 Max. recs in file = 305840 - Grid integrated density: 10.000000087141 + Grid integrated density: 10.000000087112 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.80 25802258 - Stack Space remaining (MW): 26.21 26214012 + Heap Space remaining (MW): 12.66 12658192 + Stack Space remaining (MW): 13.11 13106812 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4330956169 -8.55D+01 2.26D-04 6.32D-05 6.0 - Grid integrated density: 10.000000087070 + d= 0,ls=0.0,diis 1 -76.4330956172 -8.55D+01 2.26D-04 6.32D-05 10.1 + Grid integrated density: 10.000000087041 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4331043160 -8.70D-06 3.12D-05 2.69D-06 6.0 - Grid integrated density: 10.000000087339 + d= 0,ls=0.0,diis 2 -76.4331043160 -8.70D-06 3.12D-05 2.69D-06 10.1 + Grid integrated density: 10.000000087310 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 3 -76.4331043643 -4.84D-08 2.00D-05 2.35D-06 6.1 - Grid integrated density: 10.000000087182 + d= 0,ls=0.0,diis 3 -76.4331043643 -4.84D-08 2.00D-05 2.35D-06 10.2 + Grid integrated density: 10.000000087152 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 4 -76.4331045422 -1.78D-07 6.94D-06 4.83D-07 6.1 - Grid integrated density: 10.000000087214 + d= 0,ls=0.0,diis 4 -76.4331045422 -1.78D-07 6.94D-06 4.83D-07 10.3 + Grid integrated density: 10.000000087184 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 5 -76.4331045882 -4.60D-08 5.14D-07 7.92D-10 6.2 + d= 0,ls=0.0,diis 5 -76.4331045881 -4.60D-08 5.14D-07 7.92D-10 10.3 - Total DFT energy = -76.433104588185 - One electron energy = -122.753286266211 - Coulomb energy = 46.517984627895 - Exchange-Corr. energy = -9.302063911632 - Nuclear repulsion energy = 9.104265531486 + Total DFT energy = -76.433104588150 + One electron energy = -122.753286291980 + Coulomb energy = 46.517984633975 + Exchange-Corr. energy = -9.302063913677 + Nuclear repulsion energy = 9.104265553254 - Dispersion correction = -0.000004569724 + Dispersion correction = -0.000004569722 - Numeric. integr. density = 10.000000087214 + Numeric. integr. density = 10.000000087184 - Total iterative time = 0.2s + Total iterative time = 0.4s @@ -9187,13 +9185,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878427D+01 Symmetry=a' - MO Center= -1.3D-01, 1.1D-02, 5.8D-30, r^2= 1.5D-02 + MO Center= -1.3D-01, 1.1D-02, -1.9D-29, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.004554 2 O s Vector 2 Occ=2.000000D+00 E=-9.418036D-01 Symmetry=a' - MO Center= 6.5D-02, 8.0D-02, 2.9D-16, r^2= 4.9D-01 + MO Center= 6.5D-02, 8.0D-02, 1.8D-16, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.449501 2 O s 12 0.358613 2 O s @@ -9203,7 +9201,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 -0.036616 3 H s 2 -0.036319 1 H s Vector 3 Occ=2.000000D+00 E=-4.856540D-01 Symmetry=a' - MO Center= 7.7D-02, 8.3D-02, 1.4D-33, r^2= 7.8D-01 + MO Center= 7.7D-02, 8.3D-02, -7.7D-18, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.484038 2 O py 1 0.368094 1 H s @@ -9213,7 +9211,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 36 0.039707 3 H px 28 -0.034641 2 O d -2 Vector 4 Occ=2.000000D+00 E=-3.483692D-01 Symmetry=a' - MO Center= -1.8D-01, -8.8D-03, -5.5D-16, r^2= 7.6D-01 + MO Center= -1.8D-01, -8.8D-03, -2.2D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.515407 2 O px 12 -0.340450 2 O s @@ -9223,7 +9221,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 0.095977 2 O py 2 0.074264 1 H s Vector 5 Occ=2.000000D+00 E=-2.663221D-01 Symmetry=a" - MO Center= -8.3D-02, 2.6D-02, 4.3D-16, r^2= 7.3D-01 + MO Center= -8.3D-02, 2.6D-02, -6.8D-16, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.631692 2 O pz 19 0.415078 2 O pz @@ -9232,7 +9230,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.027557 3 H pz Vector 6 Occ=0.000000D+00 E=-3.683366D-02 Symmetry=a' - MO Center= 6.9D-01, 3.0D-01, 5.7D-16, r^2= 6.5D+00 + MO Center= 6.9D-01, 3.0D-01, 3.1D-16, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.476134 3 H s 3 0.473472 1 H s @@ -9242,7 +9240,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.138260 2 O px 33 0.070921 3 H s Vector 7 Occ=0.000000D+00 E= 1.805077D-02 Symmetry=a' - MO Center= 6.6D-01, 3.0D-01, -2.5D-16, r^2= 1.1D+01 + MO Center= 6.6D-01, 3.0D-01, 8.1D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.206540 1 H s 35 -2.203978 3 H s @@ -9252,17 +9250,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 0.067315 2 O px 17 0.063055 2 O px Vector 8 Occ=0.000000D+00 E= 8.997374D-02 Symmetry=a' - MO Center= -3.7D-01, -8.6D-02, -6.7D-15, r^2= 9.5D+00 + MO Center= -3.7D-01, -8.6D-02, -3.1D-18, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.037669 2 O s 20 1.278288 2 O px 2 -0.999600 1 H s 34 -0.994742 3 H s - 35 -0.804586 3 H s 3 -0.795758 1 H s + 35 -0.804586 3 H s 3 -0.795759 1 H s 21 0.460940 2 O py 8 0.320776 1 H py 39 0.282795 3 H px 14 -0.245523 2 O px Vector 9 Occ=0.000000D+00 E= 1.060619D-01 Symmetry=a" - MO Center= -2.5D-01, -3.5D-02, 2.6D-14, r^2= 5.9D+00 + MO Center= -2.5D-01, -3.5D-02, 2.1D-14, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.268377 2 O pz 19 -0.281465 2 O pz @@ -9270,37 +9268,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.138288 3 H pz 31 -0.030793 2 O d 1 Vector 10 Occ=0.000000D+00 E= 1.172381D-01 Symmetry=a' - MO Center= 3.3D-01, 1.6D-01, -1.4D-14, r^2= 7.8D+00 + MO Center= 3.3D-01, 1.6D-01, -8.1D-15, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.153626 2 O s 20 -0.847462 2 O px - 35 -0.618920 3 H s 3 -0.579469 1 H s - 8 0.343055 1 H py 34 0.338203 3 H s + 13 1.153627 2 O s 20 -0.847462 2 O px + 35 -0.618919 3 H s 3 -0.579470 1 H s + 8 0.343056 1 H py 34 0.338203 3 H s 2 0.335110 1 H s 39 0.325796 3 H px 21 -0.311240 2 O py 12 -0.269491 2 O s Vector 11 Occ=0.000000D+00 E= 1.316324D-01 Symmetry=a' - MO Center= 6.8D-01, 3.2D-01, 5.0D-17, r^2= 8.1D+00 + MO Center= 6.8D-01, 3.2D-01, -5.4D-16, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.283989 1 H s 35 -2.267216 3 H s - 21 -0.798452 2 O py 39 0.603725 3 H px + 21 -0.798451 2 O py 39 0.603725 3 H px 8 -0.580234 1 H py 15 0.331615 2 O py 7 -0.315210 1 H px 20 0.291630 2 O px - 40 -0.241197 3 H py 2 0.213322 1 H s + 40 -0.241198 3 H py 2 0.213322 1 H s Vector 12 Occ=0.000000D+00 E= 1.648620D-01 Symmetry=a' - MO Center= -4.8D-01, -1.2D-01, 8.2D-16, r^2= 8.0D+00 + MO Center= -4.8D-01, -1.2D-01, -4.2D-17, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.612656 2 O py 2 -2.192491 1 H s + 21 2.612656 2 O py 2 -2.192492 1 H s 34 2.198778 3 H s 3 -2.183697 1 H s - 35 2.186325 3 H s 20 -0.944468 2 O px + 35 2.186325 3 H s 20 -0.944467 2 O px 18 0.247029 2 O py 8 0.227788 1 H py 40 0.172923 3 H py 1 -0.171692 1 H s Vector 13 Occ=0.000000D+00 E= 2.058594D-01 Symmetry=a' - MO Center= 1.4D-01, 1.1D-01, -3.4D-15, r^2= 5.0D+00 + MO Center= 1.4D-01, 1.1D-01, -6.6D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.727010 2 O s 2 -2.254962 1 H s @@ -9310,7 +9308,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 0.386328 3 H px 17 0.212358 2 O px Vector 14 Occ=0.000000D+00 E= 2.580286D-01 Symmetry=a" - MO Center= 4.6D-01, 2.2D-01, -5.7D-16, r^2= 3.8D+00 + MO Center= 4.6D-01, 2.2D-01, -1.6D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.089996 1 H pz 41 -1.094531 3 H pz @@ -9327,7 +9325,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.440726 3 H px 3 -0.388505 1 H s Vector 16 Occ=0.000000D+00 E= 2.981390D-01 Symmetry=a" - MO Center= 2.7D-01, 1.6D-01, 8.7D-16, r^2= 4.4D+00 + MO Center= 2.7D-01, 1.6D-01, 6.6D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 -1.280865 2 O pz 9 1.164890 1 H pz @@ -9335,76 +9333,76 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 -0.165447 2 O pz Vector 17 Occ=0.000000D+00 E= 4.213944D-01 Symmetry=a' - MO Center= 3.6D-01, 1.9D-01, -2.4D-17, r^2= 5.4D+00 + MO Center= 3.6D-01, 1.9D-01, -7.9D-17, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 -2.199558 3 H py 21 2.173086 2 O py 7 1.804426 1 H px 8 -1.365008 1 H py 3 -1.074993 1 H s 35 1.074787 3 H s 20 -0.784118 2 O px 2 0.526179 1 H s - 34 -0.527566 3 H s 39 -0.517335 3 H px + 34 -0.527567 3 H s 39 -0.517335 3 H px Vector 18 Occ=0.000000D+00 E= 4.755002D-01 Symmetry=a' - MO Center= 6.3D-01, 2.5D-01, -2.2D-16, r^2= 5.0D+00 + MO Center= 6.3D-01, 2.5D-01, -1.8D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.041626 2 O s 34 -2.749781 3 H s - 2 -2.613194 1 H s 12 2.378425 2 O s - 8 1.550215 1 H py 39 1.534098 3 H px - 40 -0.846263 3 H py 7 0.633721 1 H px - 35 -0.614499 3 H s 3 -0.581072 1 H s + 13 5.041626 2 O s 34 -2.749780 3 H s + 2 -2.613196 1 H s 12 2.378425 2 O s + 8 1.550217 1 H py 39 1.534097 3 H px + 40 -0.846262 3 H py 7 0.633722 1 H px + 35 -0.614498 3 H s 3 -0.581072 1 H s Vector 19 Occ=0.000000D+00 E= 4.955179D-01 Symmetry=a' - MO Center= 4.8D-01, 2.6D-01, -5.0D-18, r^2= 4.9D+00 + MO Center= 4.8D-01, 2.6D-01, -2.0D-18, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.262075 1 H s 34 -6.170512 3 H s - 8 -3.276803 1 H py 39 2.296570 3 H px - 40 -2.294527 3 H py 21 -1.468804 2 O py - 3 1.353519 1 H s 35 -1.335957 3 H s - 18 -1.166123 2 O py 20 0.520883 2 O px + 2 6.262074 1 H s 34 -6.170514 3 H s + 8 -3.276803 1 H py 39 2.296571 3 H px + 40 -2.294528 3 H py 21 -1.468804 2 O py + 3 1.353519 1 H s 35 -1.335958 3 H s + 18 -1.166123 2 O py 20 0.520884 2 O px Vector 20 Occ=0.000000D+00 E= 5.876344D-01 Symmetry=a' - MO Center= 1.5D-02, 6.1D-02, -1.8D-17, r^2= 4.0D+00 + MO Center= 1.5D-02, 6.1D-02, 1.6D-17, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.147683 1 H s 34 -6.166370 3 H s + 2 6.147684 1 H s 34 -6.166371 3 H s 21 -2.142826 2 O py 8 -1.815161 1 H py - 40 -1.413852 3 H py 39 1.152973 3 H px + 40 -1.413853 3 H py 39 1.152973 3 H px 18 -0.921529 2 O py 3 0.793884 1 H s 35 -0.796076 3 H s 20 0.775810 2 O px Vector 21 Occ=0.000000D+00 E= 7.037244D-01 Symmetry=a' - MO Center= 2.4D-01, 1.4D-01, 1.2D-16, r^2= 3.1D+00 + MO Center= 2.4D-01, 1.4D-01, -1.4D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.980217 2 O s 2 -3.982845 1 H s - 34 -3.986313 3 H s 20 1.401788 2 O px - 12 1.304628 2 O s 30 -0.608272 2 O d 0 + 34 -3.986313 3 H s 20 1.401789 2 O px + 12 1.304627 2 O s 30 -0.608272 2 O d 0 1 0.563634 1 H s 33 0.562843 3 H s 39 0.545850 3 H px 21 0.505711 2 O py Vector 22 Occ=0.000000D+00 E= 8.691256D-01 Symmetry=a" - MO Center= -4.0D-01, -8.9D-02, -4.4D-16, r^2= 2.0D+00 + MO Center= -4.0D-01, -8.9D-02, -1.4D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.015688 2 O d 1 22 -0.797957 2 O pz - 9 0.588385 1 H pz 41 0.588327 3 H pz + 9 0.588386 1 H pz 41 0.588327 3 H pz 29 -0.365667 2 O d -1 16 -0.253243 2 O pz 19 0.075863 2 O pz Vector 23 Occ=0.000000D+00 E= 8.806953D-01 Symmetry=a' - MO Center= -4.0D-01, -8.6D-02, 3.1D-17, r^2= 2.1D+00 + MO Center= -4.0D-01, -8.6D-02, 2.1D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.106614 2 O s 2 -0.761201 1 H s - 34 -0.763070 3 H s 32 -0.733681 2 O d 2 + 34 -0.763070 3 H s 32 -0.733682 2 O d 2 7 0.688243 1 H px 39 0.665050 3 H px 12 0.623784 2 O s 28 -0.607614 2 O d -2 30 0.535487 2 O d 0 20 -0.491119 2 O px Vector 24 Occ=0.000000D+00 E= 9.143067D-01 Symmetry=a" - MO Center= 1.8D-02, 6.2D-02, 9.2D-17, r^2= 2.1D+00 + MO Center= 1.8D-02, 6.2D-02, 2.4D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.132472 2 O d -1 9 -0.784938 1 H pz @@ -9412,17 +9410,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.052550 3 H pz 6 0.052253 1 H pz Vector 25 Occ=0.000000D+00 E= 1.014897D+00 Symmetry=a' - MO Center= 1.2D-01, 1.0D-01, 1.4D-15, r^2= 2.1D+00 + MO Center= 1.2D-01, 1.0D-01, -1.9D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.565525 2 O s 2 -2.551831 1 H s - 34 -2.546671 3 H s 12 1.497622 2 O s + 34 -2.546671 3 H s 12 1.497623 2 O s 17 1.160314 2 O px 20 0.745294 2 O px - 8 0.731858 1 H py 40 -0.665945 3 H py - 32 0.537336 2 O d 2 14 -0.525824 2 O px + 8 0.731858 1 H py 40 -0.665944 3 H py + 32 0.537335 2 O d 2 14 -0.525824 2 O px Vector 26 Occ=0.000000D+00 E= 1.144464D+00 Symmetry=a" - MO Center= 1.9D-01, 1.3D-01, 5.4D-16, r^2= 1.6D+00 + MO Center= 1.9D-01, 1.3D-01, 2.5D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.617130 2 O pz 16 -0.945576 2 O pz @@ -9431,37 +9429,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 29 0.152593 2 O d -1 Vector 27 Occ=0.000000D+00 E= 1.175222D+00 Symmetry=a' - MO Center= -2.7D-01, -4.4D-02, 4.3D-17, r^2= 2.1D+00 + MO Center= -2.7D-01, -4.4D-02, -3.0D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.761999 1 H s 34 -4.741845 3 H s - 18 -1.901616 2 O py 8 -1.693433 1 H py + 2 4.761999 1 H s 34 -4.741846 3 H s + 18 -1.901615 2 O py 8 -1.693433 1 H py 39 1.572586 3 H px 21 -1.054478 2 O py - 40 -0.894336 3 H py 17 0.674823 2 O px + 40 -0.894337 3 H py 17 0.674823 2 O px 7 -0.638479 1 H px 28 0.608950 2 O d -2 Vector 28 Occ=0.000000D+00 E= 1.261344D+00 Symmetry=a' - MO Center= -2.5D-01, -2.8D-02, 6.9D-16, r^2= 1.8D+00 + MO Center= -2.5D-01, -2.8D-02, 2.0D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.591804 2 O s 17 1.496343 2 O px 1 -0.868854 1 H s 33 -0.863503 3 H s 30 -0.769144 2 O d 0 14 -0.617653 2 O px - 18 0.527151 2 O py 11 0.516361 2 O s - 12 -0.426411 2 O s 34 -0.409661 3 H s + 18 0.527152 2 O py 11 0.516361 2 O s + 12 -0.426411 2 O s 34 -0.409660 3 H s Vector 29 Occ=0.000000D+00 E= 1.679266D+00 Symmetry=a' - MO Center= 2.7D-01, 1.5D-01, 3.0D-18, r^2= 1.8D+00 + MO Center= 2.7D-01, 1.5D-01, -3.2D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.022293 2 O py 2 -0.873577 1 H s - 34 0.872354 3 H s 4 -0.779784 1 H px - 7 0.779885 1 H px 18 0.765296 2 O py + 21 1.022293 2 O py 2 -0.873578 1 H s + 34 0.872355 3 H s 4 -0.779784 1 H px + 7 0.779885 1 H px 18 0.765297 2 O py 37 0.684449 3 H py 40 -0.579898 3 H py - 39 -0.531904 3 H px 28 0.507444 2 O d -2 + 39 -0.531905 3 H px 28 0.507444 2 O d -2 Vector 30 Occ=0.000000D+00 E= 1.692323D+00 Symmetry=a" - MO Center= 2.4D-01, 1.4D-01, -7.3D-18, r^2= 1.5D+00 + MO Center= 2.4D-01, 1.4D-01, -2.8D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -0.943755 3 H pz 6 0.936540 1 H pz @@ -9470,7 +9468,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.069164 2 O d -1 26 0.025224 2 O d 1 Vector 31 Occ=0.000000D+00 E= 1.791021D+00 Symmetry=a" - MO Center= 3.7D-01, 2.0D-01, -4.6D-19, r^2= 1.4D+00 + MO Center= 3.7D-01, 2.0D-01, 7.6D-20, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.993480 1 H pz 38 0.985059 3 H pz @@ -9480,17 +9478,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 -0.060160 2 O d 1 Vector 32 Occ=0.000000D+00 E= 2.046506D+00 Symmetry=a' - MO Center= 1.9D-01, 1.2D-01, 1.1D-17, r^2= 1.6D+00 + MO Center= 1.9D-01, 1.2D-01, -2.7D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.776719 2 O s 13 1.374283 2 O s - 32 -1.121322 2 O d 2 34 -1.124957 3 H s - 2 -1.088891 1 H s 4 1.092892 1 H px - 28 -0.936621 2 O d -2 37 0.930937 3 H py - 11 -0.697266 2 O s 36 0.645950 3 H px + 12 1.776719 2 O s 13 1.374284 2 O s + 32 -1.121323 2 O d 2 34 -1.124957 3 H s + 2 -1.088892 1 H s 4 1.092891 1 H px + 28 -0.936621 2 O d -2 37 0.930936 3 H py + 11 -0.697267 2 O s 36 0.645951 3 H px Vector 33 Occ=0.000000D+00 E= 2.063536D+00 Symmetry=a' - MO Center= 3.4D-01, 1.7D-01, -9.1D-18, r^2= 1.4D+00 + MO Center= 3.4D-01, 1.7D-01, 9.8D-18, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.286073 1 H s 34 -2.280451 3 H s @@ -9500,37 +9498,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 37 0.590593 3 H py 17 0.566964 2 O px Vector 34 Occ=0.000000D+00 E= 2.202541D+00 Symmetry=a' - MO Center= 3.7D-01, 2.0D-01, -5.2D-17, r^2= 1.4D+00 + MO Center= 3.7D-01, 2.0D-01, -3.0D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.742823 2 O s 11 -1.506628 2 O s - 13 1.147573 2 O s 2 -0.850727 1 H s - 34 -0.759767 3 H s 36 -0.743064 3 H px - 8 0.700869 1 H py 10 -0.662817 2 O s - 5 -0.658529 1 H py 39 0.614858 3 H px + 12 1.742822 2 O s 11 -1.506628 2 O s + 13 1.147572 2 O s 2 -0.850726 1 H s + 34 -0.759768 3 H s 36 -0.743064 3 H px + 8 0.700868 1 H py 10 -0.662817 2 O s + 5 -0.658529 1 H py 39 0.614859 3 H px Vector 35 Occ=0.000000D+00 E= 2.334143D+00 Symmetry=a' - MO Center= 1.8D-01, 1.2D-01, -1.1D-16, r^2= 1.7D+00 + MO Center= 1.8D-01, 1.2D-01, 6.4D-18, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.669943 1 H s 34 -4.667782 3 H s + 2 4.669943 1 H s 34 -4.667783 3 H s 18 -3.687584 2 O py 1 2.196291 1 H s 33 -2.192494 3 H s 28 -1.560504 2 O d -2 8 -1.548065 1 H py 17 1.331263 2 O px 32 1.295966 2 O d 2 21 -1.170682 2 O py Vector 36 Occ=0.000000D+00 E= 2.585662D+00 Symmetry=a' - MO Center= 1.1D-01, 9.6D-02, 9.5D-17, r^2= 1.7D+00 + MO Center= 1.1D-01, 9.6D-02, -9.1D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 5.738337 2 O s 13 4.549335 2 O s 2 -3.283721 1 H s 34 -3.286036 3 H s - 17 2.278859 2 O px 1 -1.640706 1 H s + 17 2.278860 2 O px 1 -1.640706 1 H s 33 -1.641220 3 H s 11 -1.476510 2 O s 30 -1.011923 2 O d 0 5 0.908931 1 H py Vector 37 Occ=0.000000D+00 E= 3.175544D+00 Symmetry=a" - MO Center= -1.4D-01, 6.2D-03, 2.2D-16, r^2= 7.6D-01 + MO Center= -1.4D-01, 6.2D-03, -6.3D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.125087 2 O d 1 31 -0.655085 2 O d 1 @@ -9540,40 +9538,40 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 0.106006 3 H pz 6 0.105234 1 H pz Vector 38 Occ=0.000000D+00 E= 3.187224D+00 Symmetry=a' - MO Center= -1.3D-01, 8.2D-03, -7.4D-18, r^2= 7.8D-01 + MO Center= -1.3D-01, 8.2D-03, 3.1D-18, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.852222 2 O d 2 23 0.706085 2 O d -2 12 0.633609 2 O s 32 -0.485341 2 O d 2 - 25 -0.462771 2 O d 0 28 -0.402921 2 O d -2 + 25 -0.462771 2 O d 0 28 -0.402920 2 O d -2 7 0.326184 1 H px 39 0.295656 3 H px 13 0.273718 2 O s 20 -0.230943 2 O px Vector 39 Occ=0.000000D+00 E= 3.199720D+00 Symmetry=a" - MO Center= -9.1D-02, 2.4D-02, -6.3D-18, r^2= 7.6D-01 + MO Center= -9.1D-02, 2.4D-02, 2.8D-17, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.135973 2 O d -1 29 -0.681413 2 O d -1 26 0.401835 2 O d 1 9 0.341921 1 H pz - 41 -0.337642 3 H pz 31 -0.241506 2 O d 1 + 41 -0.337643 3 H pz 31 -0.241506 2 O d 1 6 -0.126681 1 H pz 38 0.124334 3 H pz Vector 40 Occ=0.000000D+00 E= 3.499779D+00 Symmetry=a' - MO Center= -1.3D-02, 5.1D-02, -2.5D-18, r^2= 8.8D-01 + MO Center= -1.3D-02, 5.1D-02, 4.1D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.618122 2 O s 13 1.697679 2 O s - 17 1.405998 2 O px 2 -1.378744 1 H s + 17 1.405999 2 O px 2 -1.378744 1 H s 34 -1.384009 3 H s 1 -1.260639 1 H s 33 -1.266107 3 H s 25 -1.093669 2 O d 0 5 0.832645 1 H py 36 0.691754 3 H px Vector 41 Occ=0.000000D+00 E= 3.762090D+00 Symmetry=a' - MO Center= -4.7D-02, 4.0D-02, -3.3D-20, r^2= 8.9D-01 + MO Center= -4.7D-02, 4.0D-02, -7.8D-20, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.454100 1 H s 34 -2.433001 3 H s - 18 -2.269183 2 O py 1 1.486671 1 H s + 2 2.454099 1 H s 34 -2.433001 3 H s + 18 -2.269182 2 O py 1 1.486671 1 H s 33 -1.467316 3 H s 23 -1.018854 2 O d -2 27 0.847046 2 O d 2 8 -0.840597 1 H py 5 -0.835355 1 H py 17 0.808076 2 O px @@ -9581,13 +9579,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 center of mass -------------- - x = -0.12095427 y = 0.06283067 z = 0.00000000 + x = -0.12095430 y = 0.06283062 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.939284320501 0.600581859951 0.000000000000 - 0.600581859951 2.503042719577 0.000000000000 - 0.000000000000 0.000000000000 6.442327040078 + 3.939284159910 0.600581482831 0.000000000000 + 0.600581482831 2.503042829640 0.000000000000 + 0.000000000000 0.000000000000 6.442326989551 Multipole analysis of the density --------------------------------- @@ -9597,7 +9595,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 1 1 0 0 0.668173 0.470578 0.470578 -0.272983 - 1 0 1 0 0.240403 -0.362243 -0.362243 0.964888 + 1 0 1 0 0.240403 -0.362242 -0.362242 0.964887 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 2 0 0 -4.721075 -3.506488 -3.506488 2.291902 @@ -9608,7 +9606,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 0 0 2 -5.862263 -2.931131 -2.931131 0.000000 - Parallel integral file used 8 records with 0 large values + Parallel integral file used 6 records with 0 large values General Information @@ -9622,7 +9620,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 + Maximum number of iterations: 30 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-07 @@ -9646,8 +9644,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --- ---------- --------- --------- --------- H 0.35 60 15.0 590 O 0.60 70 12.0 590 - X O 0.00 0 0.0 0 - X H 0.00 0 0.0 0 + X O 0.00 70 0.0 590 + X H 0.00 60 0.0 590 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 @@ -9664,7 +9662,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters + dE off: 2 iters 30 iters 30 iters Screening Tolerance Information @@ -9705,15 +9703,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.05 | + | CPU | 0.00 | 0.12 | ---------------------------------------- - | WALL | 0.00 | 0.05 | + | WALL | 0.00 | 0.14 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -76.43310459 -2.1D-04 0.00118 0.00035 0.01574 0.04923 6.3 +@ 2 -76.43310459 -2.1D-04 0.00118 0.00035 0.01574 0.04923 10.7 @@ -9778,7 +9776,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 + Maximum number of iterations: 30 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-07 @@ -9802,8 +9800,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --- ---------- --------- --------- --------- H 0.35 60 15.0 590 O 0.60 70 12.0 590 - X O 0.00 0 0.0 0 - X H 0.00 0 0.0 0 + X O 0.00 70 0.0 590 + X H 0.00 60 0.0 590 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 @@ -9820,7 +9818,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters + dE off: 2 iters 30 iters 30 iters Screening Tolerance Information @@ -9835,13 +9833,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------- DFT-D3 Model - s6 scale factor : 1.000000000000 - s8 scale factor : 0.844325150000 - sr6 scale factor : 1.177559540000 - sr8 scale factor : 1.000000000000 - vdW contrib : -0.000004547413 + s8 scale factor : 1.000000000000 + sr6 scale factor : 0.844325150000 + sr8 scale factor : 1.177559540000 + vdW contrib : 1.000000000000 + DFT-D3 Model + s8 scale factor : -0.000004547413 + sr6 scale factor : + Loading old vectors from job with title : H2O with Xs @@ -9860,13 +9861,12 @@ H2O with Xs 6 a' 7 a' 8 a' 9 a" 10 a' 11 a' 12 a' 13 a' 14 a" 15 a' - Time after variat. SCF: 6.3 - Time prior to 1st pass: 6.3 - Local filesystem for scratch_dir + Time after variat. SCF: 10.7 + Time prior to 1st pass: 10.7 Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 590460 + Max. records in memory = 4 Max. records in file = 57350 No. of bits per label = 8 No. of bits per value = 64 @@ -9875,41 +9875,40 @@ H2O with Xs File balance: exchanges= 0 moved= 0 time= 0.0 - Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 3148870 + Max. records in memory = 15 Max. recs in file = 305850 Grid integrated density: 10.000000085513 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.80 25802258 - Stack Space remaining (MW): 26.21 26214012 + Heap Space remaining (MW): 12.66 12658192 + Stack Space remaining (MW): 13.11 13106812 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4331056090 -8.55D+01 5.06D-05 3.21D-06 6.4 + d= 0,ls=0.0,diis 1 -76.4331056089 -8.55D+01 5.06D-05 3.21D-06 10.9 Grid integrated density: 10.000000085488 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4331059521 -3.43D-07 8.55D-06 1.33D-07 6.4 - Grid integrated density: 10.000000085511 + d= 0,ls=0.0,diis 2 -76.4331059520 -3.43D-07 8.55D-06 1.33D-07 11.0 + Grid integrated density: 10.000000085510 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 3 -76.4331059594 -7.34D-09 3.87D-06 7.50D-08 6.5 + d= 0,ls=0.0,diis 3 -76.4331059593 -7.34D-09 3.87D-06 7.50D-08 11.1 - Total DFT energy = -76.433105959390 - One electron energy = -122.757240351100 - Coulomb energy = 46.519565807184 - Exchange-Corr. energy = -9.302260917930 - Nuclear repulsion energy = 9.106834049868 + Total DFT energy = -76.433105959295 + One electron energy = -122.757240402585 + Coulomb energy = 46.519565821756 + Exchange-Corr. energy = -9.302260919910 + Nuclear repulsion energy = 9.106834088857 Dispersion correction = -0.000004547413 - Numeric. integr. density = 10.000000085511 + Numeric. integr. density = 10.000000085510 - Total iterative time = 0.2s + Total iterative time = 0.4s @@ -9926,13 +9925,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878429D+01 Symmetry=a' - MO Center= -1.3D-01, 1.0D-02, -1.4D-27, r^2= 1.5D-02 + MO Center= -1.3D-01, 1.0D-02, 5.9D-28, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.004554 2 O s Vector 2 Occ=2.000000D+00 E=-9.419593D-01 Symmetry=a' - MO Center= 6.5D-02, 7.9D-02, -4.8D-18, r^2= 4.9D-01 + MO Center= 6.5D-02, 7.9D-02, -4.9D-17, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.449464 2 O s 12 0.358344 2 O s @@ -9942,7 +9941,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 -0.036423 1 H s 34 -0.036460 3 H s Vector 3 Occ=2.000000D+00 E=-4.856478D-01 Symmetry=a' - MO Center= 7.7D-02, 8.3D-02, 2.5D-33, r^2= 7.8D-01 + MO Center= 7.7D-02, 8.3D-02, 9.3D-18, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.484094 2 O py 1 0.368009 1 H s @@ -9952,7 +9951,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 36 0.039693 3 H px 28 -0.034679 2 O d -2 Vector 4 Occ=2.000000D+00 E=-3.485015D-01 Symmetry=a' - MO Center= -1.8D-01, -9.3D-03, 5.7D-16, r^2= 7.6D-01 + MO Center= -1.8D-01, -9.3D-03, -1.5D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.515389 2 O px 12 -0.340683 2 O s @@ -9962,7 +9961,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 0.095946 2 O py 2 0.074304 1 H s Vector 5 Occ=2.000000D+00 E=-2.663643D-01 Symmetry=a" - MO Center= -8.3D-02, 2.6D-02, -1.3D-15, r^2= 7.3D-01 + MO Center= -8.3D-02, 2.6D-02, -1.2D-16, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.631699 2 O pz 19 0.415060 2 O pz @@ -9971,7 +9970,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.027566 3 H pz Vector 6 Occ=0.000000D+00 E=-3.681090D-02 Symmetry=a' - MO Center= 6.9D-01, 3.0D-01, 2.3D-15, r^2= 6.5D+00 + MO Center= 6.9D-01, 3.0D-01, 2.0D-16, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.474778 1 H s 35 0.475048 3 H s @@ -9980,8 +9979,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 -0.160095 2 O px 11 -0.139316 2 O s 17 -0.138021 2 O px 1 0.070298 1 H s - Vector 7 Occ=0.000000D+00 E= 1.807690D-02 Symmetry=a' - MO Center= 6.6D-01, 3.0D-01, 4.4D-16, r^2= 1.1D+01 + Vector 7 Occ=0.000000D+00 E= 1.807691D-02 Symmetry=a' + MO Center= 6.6D-01, 3.0D-01, -9.1D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.207258 1 H s 35 -2.206966 3 H s @@ -9991,7 +9990,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 0.067091 2 O px 17 0.062938 2 O px Vector 8 Occ=0.000000D+00 E= 8.997913D-02 Symmetry=a' - MO Center= -3.8D-01, -8.0D-02, 6.5D-15, r^2= 9.5D+00 + MO Center= -3.8D-01, -8.0D-02, 4.3D-15, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.037994 2 O s 20 1.279404 2 O px @@ -10001,7 +10000,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 0.281777 3 H px 14 -0.245213 2 O px Vector 9 Occ=0.000000D+00 E= 1.060606D-01 Symmetry=a" - MO Center= -2.5D-01, -3.5D-02, -1.1D-15, r^2= 5.9D+00 + MO Center= -2.5D-01, -3.5D-02, -5.2D-15, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.268364 2 O pz 19 -0.281414 2 O pz @@ -10009,7 +10008,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.138694 3 H pz 31 -0.030842 2 O d 1 Vector 10 Occ=0.000000D+00 E= 1.172935D-01 Symmetry=a' - MO Center= 3.3D-01, 1.7D-01, -2.7D-15, r^2= 7.8D+00 + MO Center= 3.3D-01, 1.7D-01, -5.8D-15, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.160254 2 O s 20 -0.847749 2 O px @@ -10019,7 +10018,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 -0.305863 2 O py 12 -0.268902 2 O s Vector 11 Occ=0.000000D+00 E= 1.316943D-01 Symmetry=a' - MO Center= 6.8D-01, 3.0D-01, 1.2D-16, r^2= 8.1D+00 + MO Center= 6.8D-01, 3.0D-01, 2.4D-16, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.277527 1 H s 35 -2.275577 3 H s @@ -10029,17 +10028,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 40 -0.243551 3 H py 2 0.210161 1 H s Vector 12 Occ=0.000000D+00 E= 1.648591D-01 Symmetry=a' - MO Center= -4.8D-01, -1.2D-01, -6.9D-19, r^2= 8.0D+00 + MO Center= -4.8D-01, -1.2D-01, 1.6D-18, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.613386 2 O py 2 -2.196315 1 H s - 34 2.197058 3 H s 3 -2.186082 1 H s + 34 2.197058 3 H s 3 -2.186083 1 H s 35 2.186404 3 H s 20 -0.941256 2 O px 18 0.247259 2 O py 8 0.229044 1 H py 1 -0.171817 1 H s 33 0.171823 3 H s Vector 13 Occ=0.000000D+00 E= 2.059653D-01 Symmetry=a' - MO Center= 1.4D-01, 1.1D-01, -3.5D-15, r^2= 4.9D+00 + MO Center= 1.4D-01, 1.1D-01, 5.3D-15, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.724205 2 O s 2 -2.251920 1 H s @@ -10049,14 +10048,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 0.384803 3 H px 17 0.212353 2 O px Vector 14 Occ=0.000000D+00 E= 2.580862D-01 Symmetry=a" - MO Center= 4.6D-01, 2.2D-01, -1.4D-15, r^2= 3.8D+00 + MO Center= 4.6D-01, 2.2D-01, 7.1D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.092559 1 H pz 41 -1.093050 3 H pz 29 -0.067414 2 O d -1 24 0.033712 2 O d -1 Vector 15 Occ=0.000000D+00 E= 2.691582D-01 Symmetry=a' - MO Center= -8.1D-03, 5.3D-02, -1.1D-15, r^2= 5.2D+00 + MO Center= -8.1D-03, 5.3D-02, -5.9D-16, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.639254 2 O s 2 -2.324275 1 H s @@ -10066,7 +10065,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.440983 3 H px 3 -0.387922 1 H s Vector 16 Occ=0.000000D+00 E= 2.980925D-01 Symmetry=a" - MO Center= 2.7D-01, 1.5D-01, 6.7D-16, r^2= 4.4D+00 + MO Center= 2.7D-01, 1.5D-01, 2.0D-15, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.280606 2 O pz 9 -1.161906 1 H pz @@ -10074,7 +10073,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 0.165443 2 O pz Vector 17 Occ=0.000000D+00 E= 4.214989D-01 Symmetry=a' - MO Center= 3.6D-01, 1.9D-01, 2.7D-16, r^2= 5.4D+00 + MO Center= 3.6D-01, 1.9D-01, 1.6D-19, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 -2.203624 3 H py 21 2.172483 2 O py @@ -10084,7 +10083,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 -0.534103 3 H s 39 -0.518010 3 H px Vector 18 Occ=0.000000D+00 E= 4.755776D-01 Symmetry=a' - MO Center= 6.2D-01, 2.7D-01, -2.4D-17, r^2= 5.0D+00 + MO Center= 6.2D-01, 2.7D-01, -3.3D-17, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.045994 2 O s 34 -2.692495 3 H s @@ -10094,7 +10093,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -0.599971 3 H s 3 -0.596040 1 H s Vector 19 Occ=0.000000D+00 E= 4.956260D-01 Symmetry=a' - MO Center= 4.9D-01, 2.4D-01, 3.0D-16, r^2= 4.9D+00 + MO Center= 4.9D-01, 2.4D-01, -3.4D-18, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 6.235831 1 H s 34 -6.224954 3 H s @@ -10104,7 +10103,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 -1.165008 2 O py 20 0.527577 2 O px Vector 20 Occ=0.000000D+00 E= 5.875432D-01 Symmetry=a' - MO Center= 1.5D-02, 6.1D-02, 9.2D-17, r^2= 4.0D+00 + MO Center= 1.5D-02, 6.1D-02, -1.9D-17, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 6.158989 1 H s 34 -6.161153 3 H s @@ -10114,17 +10113,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -0.794560 3 H s 20 0.771875 2 O px Vector 21 Occ=0.000000D+00 E= 7.039432D-01 Symmetry=a' - MO Center= 2.4D-01, 1.4D-01, 4.5D-17, r^2= 3.1D+00 + MO Center= 2.4D-01, 1.4D-01, -3.1D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.976620 2 O s 2 -3.981780 1 H s - 34 -3.982326 3 H s 20 1.402810 2 O px + 13 5.976620 2 O s 2 -3.981779 1 H s + 34 -3.982326 3 H s 20 1.402811 2 O px 12 1.302614 2 O s 30 -0.609172 2 O d 0 1 0.562990 1 H s 33 0.562900 3 H s 39 0.541992 3 H px 21 0.505107 2 O py Vector 22 Occ=0.000000D+00 E= 8.691475D-01 Symmetry=a" - MO Center= -4.0D-01, -9.0D-02, 1.5D-16, r^2= 2.0D+00 + MO Center= -4.0D-01, -9.0D-02, 5.0D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.015703 2 O d 1 22 -0.798073 2 O pz @@ -10133,17 +10132,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 0.075926 2 O pz Vector 23 Occ=0.000000D+00 E= 8.807596D-01 Symmetry=a' - MO Center= -3.9D-01, -8.6D-02, 3.2D-18, r^2= 2.1D+00 + MO Center= -3.9D-01, -8.6D-02, -2.3D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.109470 2 O s 2 -0.763485 1 H s 34 -0.763710 3 H s 32 -0.734990 2 O d 2 7 0.688441 1 H px 39 0.664917 3 H px 12 0.623531 2 O s 28 -0.608053 2 O d -2 - 30 0.533742 2 O d 0 20 -0.490201 2 O px + 30 0.533742 2 O d 0 20 -0.490200 2 O px Vector 24 Occ=0.000000D+00 E= 9.143346D-01 Symmetry=a" - MO Center= 1.8D-02, 6.2D-02, 1.2D-16, r^2= 2.1D+00 + MO Center= 1.8D-02, 6.2D-02, -7.9D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.132633 2 O d -1 9 -0.785131 1 H pz @@ -10151,7 +10150,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.052290 1 H pz 38 -0.052324 3 H pz Vector 25 Occ=0.000000D+00 E= 1.014718D+00 Symmetry=a' - MO Center= 1.2D-01, 9.9D-02, -2.7D-16, r^2= 2.1D+00 + MO Center= 1.2D-01, 9.9D-02, -9.2D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.569082 2 O s 2 -2.551505 1 H s @@ -10161,7 +10160,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 32 0.537476 2 O d 2 14 -0.525993 2 O px Vector 26 Occ=0.000000D+00 E= 1.144471D+00 Symmetry=a" - MO Center= 1.9D-01, 1.3D-01, 2.2D-17, r^2= 1.6D+00 + MO Center= 1.9D-01, 1.3D-01, -5.7D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.617310 2 O pz 16 -0.945563 2 O pz @@ -10170,7 +10169,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 29 0.151250 2 O d -1 Vector 27 Occ=0.000000D+00 E= 1.175219D+00 Symmetry=a' - MO Center= -2.7D-01, -4.1D-02, 1.4D-16, r^2= 2.1D+00 + MO Center= -2.7D-01, -4.1D-02, 2.1D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 4.757677 1 H s 34 -4.755177 3 H s @@ -10180,7 +10179,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 -0.639562 1 H px 28 0.608733 2 O d -2 Vector 28 Occ=0.000000D+00 E= 1.261481D+00 Symmetry=a' - MO Center= -2.4D-01, -3.2D-02, -3.1D-16, r^2= 1.8D+00 + MO Center= -2.4D-01, -3.2D-02, -1.5D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.588812 2 O s 17 1.492748 2 O px @@ -10190,17 +10189,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.427357 2 O s 34 -0.380115 3 H s Vector 29 Occ=0.000000D+00 E= 1.679548D+00 Symmetry=a' - MO Center= 2.7D-01, 1.5D-01, -3.8D-18, r^2= 1.8D+00 + MO Center= 2.7D-01, 1.5D-01, 6.3D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.023444 2 O py 2 -0.878605 1 H s - 34 0.878452 3 H s 4 -0.779822 1 H px + 34 0.878453 3 H s 4 -0.779822 1 H px 7 0.780668 1 H px 18 0.769977 2 O py 37 0.683261 3 H py 40 -0.578935 3 H py 39 -0.534192 3 H px 28 0.508853 2 O d -2 Vector 30 Occ=0.000000D+00 E= 1.692302D+00 Symmetry=a" - MO Center= 2.4D-01, 1.4D-01, 3.0D-18, r^2= 1.5D+00 + MO Center= 2.4D-01, 1.4D-01, 4.8D-18, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.939737 1 H pz 38 -0.940565 3 H pz @@ -10209,7 +10208,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.069232 2 O d -1 Vector 31 Occ=0.000000D+00 E= 1.791353D+00 Symmetry=a" - MO Center= 3.7D-01, 1.9D-01, 5.4D-20, r^2= 1.4D+00 + MO Center= 3.7D-01, 1.9D-01, 9.4D-20, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.990104 1 H pz 38 0.989122 3 H pz @@ -10219,7 +10218,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 -0.060276 2 O d 1 Vector 32 Occ=0.000000D+00 E= 2.045969D+00 Symmetry=a' - MO Center= 1.9D-01, 1.2D-01, -5.0D-17, r^2= 1.6D+00 + MO Center= 1.9D-01, 1.2D-01, -9.1D-18, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.781904 2 O s 13 1.379248 2 O s @@ -10229,7 +10228,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 -0.699621 2 O s 36 0.648905 3 H px Vector 33 Occ=0.000000D+00 E= 2.064178D+00 Symmetry=a' - MO Center= 3.3D-01, 1.7D-01, 1.7D-17, r^2= 1.4D+00 + MO Center= 3.3D-01, 1.7D-01, -3.8D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.285882 1 H s 34 -2.285381 3 H s @@ -10239,7 +10238,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 37 0.596353 3 H py 17 0.560138 2 O px Vector 34 Occ=0.000000D+00 E= 2.203185D+00 Symmetry=a' - MO Center= 3.8D-01, 1.9D-01, -3.1D-18, r^2= 1.4D+00 + MO Center= 3.8D-01, 1.9D-01, 9.2D-19, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.742057 2 O s 11 -1.506769 2 O s @@ -10249,17 +10248,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.652566 1 H py 39 0.626959 3 H px Vector 35 Occ=0.000000D+00 E= 2.334075D+00 Symmetry=a' - MO Center= 1.8D-01, 1.2D-01, -1.1D-16, r^2= 1.7D+00 + MO Center= 1.8D-01, 1.2D-01, -9.7D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.673028 1 H s 34 -4.672671 3 H s - 18 -3.687463 2 O py 1 2.194472 1 H s + 2 4.673029 1 H s 34 -4.672671 3 H s + 18 -3.687462 2 O py 1 2.194472 1 H s 33 -2.193968 3 H s 28 -1.562596 2 O d -2 8 -1.551397 1 H py 17 1.327883 2 O px 32 1.293169 2 O d 2 21 -1.170336 2 O py Vector 36 Occ=0.000000D+00 E= 2.586100D+00 Symmetry=a' - MO Center= 1.1D-01, 9.6D-02, 6.6D-18, r^2= 1.7D+00 + MO Center= 1.1D-01, 9.6D-02, 3.8D-18, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 5.737817 2 O s 13 4.548690 2 O s @@ -10269,7 +10268,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 -1.012595 2 O d 0 5 0.909437 1 H py Vector 37 Occ=0.000000D+00 E= 3.175588D+00 Symmetry=a" - MO Center= -1.4D-01, 5.7D-03, 8.8D-18, r^2= 7.6D-01 + MO Center= -1.4D-01, 5.7D-03, 7.1D-17, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.123150 2 O d 1 31 -0.653791 2 O d 1 @@ -10279,7 +10278,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.105763 1 H pz 38 0.105855 3 H pz Vector 38 Occ=0.000000D+00 E= 3.187315D+00 Symmetry=a' - MO Center= -1.3D-01, 7.6D-03, -2.0D-17, r^2= 7.8D-01 + MO Center= -1.3D-01, 7.6D-03, -3.7D-19, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.853437 2 O d 2 23 0.706083 2 O d -2 @@ -10289,7 +10288,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 0.276134 2 O s 20 -0.230270 2 O px Vector 39 Occ=0.000000D+00 E= 3.199750D+00 Symmetry=a" - MO Center= -9.1D-02, 2.3D-02, 1.7D-18, r^2= 7.6D-01 + MO Center= -9.1D-02, 2.3D-02, -3.3D-17, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.134016 2 O d -1 29 -0.680276 2 O d -1 @@ -10298,7 +10297,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.125816 1 H pz 38 0.125527 3 H pz Vector 40 Occ=0.000000D+00 E= 3.499795D+00 Symmetry=a' - MO Center= -1.3D-02, 5.1D-02, -1.7D-17, r^2= 8.9D-01 + MO Center= -1.3D-02, 5.1D-02, 8.9D-18, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.622591 2 O s 13 1.700288 2 O s @@ -10308,7 +10307,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.835614 1 H py 36 0.689426 3 H px Vector 41 Occ=0.000000D+00 E= 3.762720D+00 Symmetry=a' - MO Center= -4.7D-02, 3.9D-02, -2.0D-20, r^2= 8.9D-01 + MO Center= -4.7D-02, 3.9D-02, -1.3D-20, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.447778 1 H s 34 -2.445161 3 H s @@ -10320,13 +10319,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 center of mass -------------- - x = -0.12076092 y = 0.06185039 z = 0.00000000 + x = -0.12076093 y = 0.06185038 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.937490589162 0.594921672077 0.000000000000 - 0.594921672077 2.501025239633 0.000000000000 - 0.000000000000 0.000000000000 6.438515828795 + 3.937490491787 0.594921596504 0.000000000000 + 0.594921596504 2.501025276711 0.000000000000 + 0.000000000000 0.000000000000 6.438515768498 Multipole analysis of the density --------------------------------- @@ -10347,7 +10346,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 0 0 2 -5.861560 -2.930780 -2.930780 0.000000 - Parallel integral file used 7 records with 0 large values + Parallel integral file used 6 records with 0 large values Line search: step= 1.00 grad=-2.3D-06 hess= 9.4D-07 energy= -76.433106 mode=accept @@ -10368,12 +10367,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 H 1.0000 0.17853890 0.92716069 0.00000000 - 2 O 8.0000 -0.12688386 0.01006254 0.00000000 - 3 H 1.0000 0.69319015 -0.50195500 0.00000000 - 4 X O 0.0000 2.10878159 -1.68391970 0.00000000 - 5 X H 0.0000 2.06524912 -2.26932787 -0.76642764 - 6 X H 0.0000 2.06524912 -2.26932787 0.76642764 + 1 H 1.0000 0.17853892 0.92716067 0.00000000 + 2 O 8.0000 -0.12688387 0.01006254 0.00000000 + 3 H 1.0000 0.69319015 -0.50195499 0.00000000 + 4 X O 0.0000 2.10878158 -1.68391970 0.00000000 + 5 X H 0.0000 2.06524911 -2.26932786 -0.76642764 + 6 X H 0.0000 2.06524911 -2.26932786 0.76642764 Atomic Mass ----------- @@ -10382,13 +10381,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 O 15.994910 - Effective nuclear repulsion energy (a.u.) 9.1068340499 + Effective nuclear repulsion energy (a.u.) 9.1068340889 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.2708767926 0.9556458068 0.0000000000 + -0.2708768545 0.9556457470 0.0000000000 Symmetry information -------------------- @@ -10429,7 +10428,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 The DFT is already converged - Total DFT energy = -76.433105959390 + Total DFT energy = -76.433105959295 General Information @@ -10443,7 +10442,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 + Maximum number of iterations: 30 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-07 @@ -10467,8 +10466,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --- ---------- --------- --------- --------- H 0.35 60 15.0 590 O 0.60 70 12.0 590 - X O 0.00 0 0.0 0 - X H 0.00 0 0.0 0 + X O 0.00 70 0.0 590 + X H 0.00 60 0.0 590 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 @@ -10485,7 +10484,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters + dE off: 2 iters 30 iters 30 iters Screening Tolerance Information @@ -10526,15 +10525,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.05 | + | CPU | 0.00 | 0.10 | ---------------------------------------- - | WALL | 0.00 | 0.05 | + | WALL | 0.00 | 0.10 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -76.43310596 -1.4D-06 0.00029 0.00009 0.00065 0.00178 6.6 +@ 3 -76.43310596 -1.4D-06 0.00029 0.00009 0.00065 0.00178 11.3 ok ok ok ok @@ -10551,7 +10550,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 Bend a3 3 2 1 103.55942 0.00005 4 Stretch r4 4 3 1.84416 -0.00001 5 Bend a4 4 3 2 172.11822 -0.00001 - 6 Torsion d4 4 3 2 1 180.00000 0.00000 + 6 Torsion d4 4 3 2 1 180.00000 -0.00000 7 Stretch r5 5 4 0.96541 -0.00000 8 Bend a5 5 4 3 110.73415 -0.00000 9 Torsion d5 5 4 3 2 58.08897 0.00000 @@ -10567,7 +10566,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -76.43310596 -1.4D-06 0.00029 0.00009 0.00065 0.00178 6.6 +@ 3 -76.43310596 -1.4D-06 0.00029 0.00009 0.00065 0.00178 11.3 ok ok ok ok @@ -10584,7 +10583,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 Bend a3 3 2 1 103.55942 0.00005 4 Stretch r4 4 3 1.84416 -0.00001 5 Bend a4 4 3 2 172.11822 -0.00001 - 6 Torsion d4 4 3 2 1 180.00000 0.00000 + 6 Torsion d4 4 3 2 1 180.00000 -0.00000 7 Stretch r5 5 4 0.96541 -0.00000 8 Bend a5 5 4 3 110.73415 -0.00000 9 Torsion d5 5 4 3 2 58.08897 0.00000 @@ -10601,12 +10600,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 H 1.0000 0.17853890 0.92716069 0.00000000 - 2 O 8.0000 -0.12688386 0.01006254 0.00000000 - 3 H 1.0000 0.69319015 -0.50195500 0.00000000 - 4 X O 0.0000 2.10878159 -1.68391970 0.00000000 - 5 X H 0.0000 2.06524912 -2.26932787 -0.76642764 - 6 X H 0.0000 2.06524912 -2.26932787 0.76642764 + 1 H 1.0000 0.17853892 0.92716067 0.00000000 + 2 O 8.0000 -0.12688387 0.01006254 0.00000000 + 3 H 1.0000 0.69319015 -0.50195499 0.00000000 + 4 X O 0.0000 2.10878158 -1.68391970 0.00000000 + 5 X H 0.0000 2.06524911 -2.26932786 -0.76642764 + 6 X H 0.0000 2.06524911 -2.26932786 0.76642764 Atomic Mass ----------- @@ -10615,13 +10614,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 O 15.994910 - Effective nuclear repulsion energy (a.u.) 9.1068340499 + Effective nuclear repulsion energy (a.u.) 9.1068340889 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.2708767926 0.9556458068 0.0000000000 + -0.2708768545 0.9556457470 0.0000000000 Symmetry information -------------------- @@ -10714,7 +10713,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Task times cpu: 2.0s wall: 2.0s + Task times cpu: 3.2s wall: 3.7s NWChem Input Module @@ -10731,18 +10730,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 NWChem Analytic Hessian ----------------------- - ncent_ecp - ncent_ecp - ncent_ecp - ncent_ecp - NO ECPs here 566 - HESS GRID fine - NO ECPs here 566 - HESS GRID fine - NO ECPs here 566 - HESS GRID fine - NO ECPs here 566 - HESS GRID fine NWChem DFT Module ----------------- @@ -10774,7 +10761,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 + Maximum number of iterations: 30 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-07 @@ -10798,8 +10785,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --- ---------- --------- --------- --------- H 0.35 60 15.0 590 O 0.60 70 12.0 590 - X O 0.00 0 0.0 0 - X H 0.00 0 0.0 0 + X O 0.00 70 0.0 590 + X H 0.00 60 0.0 590 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 @@ -10816,7 +10803,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters + dE off: 2 iters 30 iters 30 iters Screening Tolerance Information @@ -10831,24 +10818,26 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------- DFT-D3 Model - s6 scale factor : 1.000000000000 - s8 scale factor : 0.844325150000 - sr6 scale factor : 1.177559540000 - sr8 scale factor : 1.000000000000 - vdW contrib : -0.000004547413 + s8 scale factor : 1.000000000000 + sr6 scale factor : 0.844325150000 + sr8 scale factor : 1.177559540000 + vdW contrib : 1.000000000000 + DFT-D3 Model + s8 scale factor : -0.000004547413 + sr6 scale factor : + Loading old vectors from job with title : H2O with Xs - Time after variat. SCF: 6.6 - Time prior to 1st pass: 6.6 - Local filesystem for scratch_dir + Time after variat. SCF: 11.3 + Time prior to 1st pass: 11.3 Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 590460 + Max. records in memory = 5 Max. records in file = 57350 No. of bits per label = 8 No. of bits per value = 64 @@ -10857,38 +10846,37 @@ H2O with Xs File balance: exchanges= 0 moved= 0 time= 0.0 - Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 3148870 + Max. records in memory = 15 Max. recs in file = 305850 - Grid integrated density: 10.000000085488 + Grid integrated density: 10.000000085490 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.74 25736746 - Stack Space remaining (MW): 26.21 26214012 + Heap Space remaining (MW): 12.59 12592680 + Stack Space remaining (MW): 13.11 13106812 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4331059657 -8.55D+01 3.61D-06 1.60D-08 6.7 - Grid integrated density: 10.000000085512 + d= 0,ls=0.0,diis 1 -76.4331059656 -8.55D+01 3.61D-06 1.60D-08 11.5 + Grid integrated density: 10.000000085514 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4331059613 4.41D-09 2.40D-06 6.32D-08 6.7 + d= 0,ls=0.0,diis 2 -76.4331059612 4.41D-09 2.40D-06 6.32D-08 11.6 - Total DFT energy = -76.433105961325 - One electron energy = -122.757179618557 - Coulomb energy = 46.519497191271 - Exchange-Corr. energy = -9.302253036494 - Nuclear repulsion energy = 9.106834049868 + Total DFT energy = -76.433105961230 + One electron energy = -122.757179696067 + Coulomb energy = 46.519497235467 + Exchange-Corr. energy = -9.302253042074 + Nuclear repulsion energy = 9.106834088857 Dispersion correction = -0.000004547413 - Numeric. integr. density = 10.000000085512 + Numeric. integr. density = 10.000000085514 - Total iterative time = 0.1s + Total iterative time = 0.2s @@ -10896,13 +10884,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878426D+01 - MO Center= -1.3D-01, 1.0D-02, -7.8D-20, r^2= 1.5D-02 + MO Center= -1.3D-01, 1.0D-02, 4.3D-17, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.004554 2 O s Vector 2 Occ=2.000000D+00 E=-9.419488D-01 - MO Center= 6.5D-02, 7.9D-02, 4.6D-18, r^2= 4.9D-01 + MO Center= 6.5D-02, 7.9D-02, -1.6D-15, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.449459 2 O s 12 0.358342 2 O s @@ -10912,17 +10900,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 -0.036421 1 H s 34 -0.036458 3 H s Vector 3 Occ=2.000000D+00 E=-4.856398D-01 - MO Center= 7.7D-02, 8.3D-02, -7.0D-17, r^2= 7.8D-01 + MO Center= 7.7D-02, 8.3D-02, 2.0D-14, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.484086 2 O py 1 0.368010 1 H s + 15 0.484087 2 O py 1 0.368010 1 H s 33 -0.367982 3 H s 14 -0.174262 2 O px 18 0.134468 2 O py 2 0.126668 1 H s 34 -0.126653 3 H s 17 -0.048421 2 O px 36 0.039692 3 H px 28 -0.034678 2 O d -2 Vector 4 Occ=2.000000D+00 E=-3.484907D-01 - MO Center= -1.8D-01, -9.3D-03, 8.7D-17, r^2= 7.6D-01 + MO Center= -1.8D-01, -9.3D-03, -7.3D-13, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.515379 2 O px 12 -0.340688 2 O s @@ -10932,7 +10920,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 0.095950 2 O py 2 0.074307 1 H s Vector 5 Occ=2.000000D+00 E=-2.663530D-01 - MO Center= -8.3D-02, 2.6D-02, -1.4D-16, r^2= 7.3D-01 + MO Center= -8.3D-02, 2.6D-02, -2.1D-13, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.631692 2 O pz 19 0.415061 2 O pz @@ -10941,7 +10929,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.027569 3 H pz Vector 6 Occ=0.000000D+00 E=-3.680968D-02 - MO Center= 6.9D-01, 3.0D-01, 1.3D-14, r^2= 6.5D+00 + MO Center= 6.9D-01, 3.0D-01, 3.2D-11, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.474743 1 H s 35 0.475094 3 H s @@ -10951,7 +10939,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.138025 2 O px 1 0.070292 1 H s Vector 7 Occ=0.000000D+00 E= 1.807778D-02 - MO Center= 6.6D-01, 3.0D-01, -4.9D-16, r^2= 1.1D+01 + MO Center= 6.6D-01, 3.0D-01, 8.2D-12, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.207300 1 H s 35 -2.206972 3 H s @@ -10961,7 +10949,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 0.067088 2 O px 17 0.062935 2 O px Vector 8 Occ=0.000000D+00 E= 8.998089D-02 - MO Center= -3.8D-01, -8.0D-02, -2.6D-13, r^2= 9.5D+00 + MO Center= -3.8D-01, -8.0D-02, 1.3D-10, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.038062 2 O s 20 1.279408 2 O px @@ -10971,7 +10959,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 0.281803 3 H px 14 -0.245218 2 O px Vector 9 Occ=0.000000D+00 E= 1.060628D-01 - MO Center= -2.5D-01, -3.5D-02, -1.5D-13, r^2= 5.9D+00 + MO Center= -2.5D-01, -3.5D-02, -1.6D-10, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.268367 2 O pz 19 -0.281421 2 O pz @@ -10979,7 +10967,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.138690 3 H pz 31 -0.030842 2 O d 1 Vector 10 Occ=0.000000D+00 E= 1.172950D-01 - MO Center= 3.3D-01, 1.7D-01, 4.1D-13, r^2= 7.8D+00 + MO Center= 3.3D-01, 1.7D-01, 1.6D-11, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.160193 2 O s 20 -0.847734 2 O px @@ -10989,7 +10977,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 -0.305971 2 O py 12 -0.268905 2 O s Vector 11 Occ=0.000000D+00 E= 1.316963D-01 - MO Center= 6.8D-01, 3.0D-01, -4.5D-16, r^2= 8.1D+00 + MO Center= 6.8D-01, 3.0D-01, -4.1D-12, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.277608 1 H s 35 -2.275472 3 H s @@ -10999,7 +10987,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 40 -0.243530 3 H py 2 0.210201 1 H s Vector 12 Occ=0.000000D+00 E= 1.648601D-01 - MO Center= -4.8D-01, -1.2D-01, 1.0D-15, r^2= 8.0D+00 + MO Center= -4.8D-01, -1.2D-01, -4.1D-13, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.613375 2 O py 2 -2.196295 1 H s @@ -11009,34 +10997,34 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 -0.171813 1 H s 33 0.171827 3 H s Vector 13 Occ=0.000000D+00 E= 2.059662D-01 - MO Center= 1.4D-01, 1.1D-01, -4.3D-15, r^2= 4.9D+00 + MO Center= 1.4D-01, 1.1D-01, 5.2D-12, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.724145 2 O s 2 -2.251907 1 H s 34 -2.251103 3 H s 20 0.578454 2 O px - 7 0.567160 1 H px 3 -0.427748 1 H s + 7 0.567160 1 H px 3 -0.427747 1 H s 35 -0.427792 3 H s 40 0.425019 3 H py 39 0.384814 3 H px 17 0.212349 2 O px Vector 14 Occ=0.000000D+00 E= 2.580867D-01 - MO Center= 4.6D-01, 2.2D-01, -5.1D-16, r^2= 3.8D+00 + MO Center= 4.6D-01, 2.2D-01, 1.2D-13, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.092509 1 H pz 41 -1.093101 3 H pz 29 -0.067415 2 O d -1 24 0.033711 2 O d -1 Vector 15 Occ=0.000000D+00 E= 2.691597D-01 - MO Center= -8.1D-03, 5.3D-02, -1.8D-15, r^2= 5.2D+00 + MO Center= -8.1D-03, 5.3D-02, 2.0D-11, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.639298 2 O s 2 -2.324337 1 H s + 13 4.639299 2 O s 2 -2.324337 1 H s 34 -2.323420 3 H s 20 1.872546 2 O px 7 -0.714821 1 H px 21 0.674545 2 O py - 17 0.625147 2 O px 40 -0.588318 3 H py + 17 0.625147 2 O px 40 -0.588317 3 H py 39 -0.440988 3 H px 3 -0.387945 1 H s Vector 16 Occ=0.000000D+00 E= 2.980936D-01 - MO Center= 2.7D-01, 1.5D-01, -1.6D-15, r^2= 4.4D+00 + MO Center= 2.7D-01, 1.5D-01, -2.9D-11, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.280604 2 O pz 9 -1.161954 1 H pz @@ -11044,17 +11032,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 0.165445 2 O pz Vector 17 Occ=0.000000D+00 E= 4.214994D-01 - MO Center= 3.6D-01, 1.9D-01, 2.0D-16, r^2= 5.4D+00 + MO Center= 3.6D-01, 1.9D-01, 9.5D-13, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 -2.203635 3 H py 21 2.172464 2 O py 7 1.804171 1 H px 8 -1.367849 1 H py 3 -1.075237 1 H s 35 1.075215 3 H s 20 -0.782294 2 O px 2 0.533986 1 H s - 34 -0.534146 3 H s 39 -0.517993 3 H px + 34 -0.534147 3 H s 39 -0.517993 3 H px Vector 18 Occ=0.000000D+00 E= 4.755798D-01 - MO Center= 6.2D-01, 2.7D-01, -1.9D-16, r^2= 5.0D+00 + MO Center= 6.2D-01, 2.7D-01, 2.1D-11, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.046013 2 O s 34 -2.693232 3 H s @@ -11064,7 +11052,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -0.600122 3 H s 3 -0.595887 1 H s Vector 19 Occ=0.000000D+00 E= 4.956286D-01 - MO Center= 4.9D-01, 2.4D-01, 4.4D-16, r^2= 4.9D+00 + MO Center= 4.9D-01, 2.4D-01, -2.4D-12, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 6.236235 1 H s 34 -6.224655 3 H s @@ -11074,7 +11062,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 -1.165046 2 O py 20 0.527530 2 O px Vector 20 Occ=0.000000D+00 E= 5.875449D-01 - MO Center= 1.5D-02, 6.1D-02, -3.1D-16, r^2= 4.0D+00 + MO Center= 1.5D-02, 6.1D-02, 1.5D-12, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 6.158836 1 H s 34 -6.161224 3 H s @@ -11084,7 +11072,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -0.794563 3 H s 20 0.771909 2 O px Vector 21 Occ=0.000000D+00 E= 7.039452D-01 - MO Center= 2.4D-01, 1.4D-01, 1.6D-15, r^2= 3.1D+00 + MO Center= 2.4D-01, 1.4D-01, -2.3D-11, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.976617 2 O s 2 -3.981850 1 H s @@ -11094,7 +11082,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 0.541989 3 H px 21 0.505132 2 O py Vector 22 Occ=0.000000D+00 E= 8.691523D-01 - MO Center= -4.0D-01, -9.0D-02, 4.0D-15, r^2= 2.0D+00 + MO Center= -4.0D-01, -9.0D-02, -1.3D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.015704 2 O d 1 22 -0.798073 2 O pz @@ -11103,7 +11091,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 0.075915 2 O pz Vector 23 Occ=0.000000D+00 E= 8.807638D-01 - MO Center= -3.9D-01, -8.6D-02, -3.2D-15, r^2= 2.1D+00 + MO Center= -3.9D-01, -8.6D-02, 8.9D-11, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.109418 2 O s 2 -0.763446 1 H s @@ -11113,7 +11101,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.533744 2 O d 0 20 -0.490208 2 O px Vector 24 Occ=0.000000D+00 E= 9.143383D-01 - MO Center= 1.8D-02, 6.2D-02, -7.4D-16, r^2= 2.1D+00 + MO Center= 1.8D-02, 6.2D-02, -6.6D-12, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.132631 2 O d -1 9 -0.785122 1 H pz @@ -11121,7 +11109,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.052289 1 H pz 38 -0.052327 3 H pz Vector 25 Occ=0.000000D+00 E= 1.014722D+00 - MO Center= 1.2D-01, 9.9D-02, -1.4D-15, r^2= 2.1D+00 + MO Center= 1.2D-01, 9.9D-02, 5.0D-11, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.569043 2 O s 2 -2.551522 1 H s @@ -11131,7 +11119,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 32 0.537471 2 O d 2 14 -0.525987 2 O px Vector 26 Occ=0.000000D+00 E= 1.144479D+00 - MO Center= 1.9D-01, 1.3D-01, -3.2D-16, r^2= 1.6D+00 + MO Center= 1.9D-01, 1.3D-01, -4.5D-12, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.617307 2 O pz 16 -0.945568 2 O pz @@ -11140,7 +11128,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 29 0.151257 2 O d -1 Vector 27 Occ=0.000000D+00 E= 1.175224D+00 - MO Center= -2.7D-01, -4.1D-02, 2.1D-16, r^2= 2.1D+00 + MO Center= -2.7D-01, -4.1D-02, 2.6D-12, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 4.757650 1 H s 34 -4.755137 3 H s @@ -11150,7 +11138,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 -0.639554 1 H px 28 0.608739 2 O d -2 Vector 28 Occ=0.000000D+00 E= 1.261487D+00 - MO Center= -2.4D-01, -3.2D-02, -1.7D-16, r^2= 1.8D+00 + MO Center= -2.4D-01, -3.2D-02, -1.7D-11, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.588865 2 O s 17 1.492777 2 O px @@ -11160,7 +11148,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.427322 2 O s 34 -0.380246 3 H s Vector 29 Occ=0.000000D+00 E= 1.679550D+00 - MO Center= 2.7D-01, 1.5D-01, 4.8D-17, r^2= 1.8D+00 + MO Center= 2.7D-01, 1.5D-01, 2.8D-12, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.023443 2 O py 2 -0.878601 1 H s @@ -11170,7 +11158,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.534187 3 H px 28 0.508837 2 O d -2 Vector 30 Occ=0.000000D+00 E= 1.692304D+00 - MO Center= 2.4D-01, 1.4D-01, -1.6D-16, r^2= 1.5D+00 + MO Center= 2.4D-01, 1.4D-01, -2.5D-12, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.939692 1 H pz 38 -0.940611 3 H pz @@ -11179,7 +11167,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.069230 2 O d -1 Vector 31 Occ=0.000000D+00 E= 1.791354D+00 - MO Center= 3.7D-01, 1.9D-01, -1.3D-17, r^2= 1.4D+00 + MO Center= 3.7D-01, 1.9D-01, -4.4D-14, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.990147 1 H pz 38 0.989079 3 H pz @@ -11189,7 +11177,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 -0.060274 2 O d 1 Vector 32 Occ=0.000000D+00 E= 2.045972D+00 - MO Center= 1.9D-01, 1.2D-01, 1.9D-16, r^2= 1.6D+00 + MO Center= 1.9D-01, 1.2D-01, 1.7D-14, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.781872 2 O s 13 1.379220 2 O s @@ -11199,27 +11187,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 -0.699604 2 O s 36 0.648869 3 H px Vector 33 Occ=0.000000D+00 E= 2.064184D+00 - MO Center= 3.3D-01, 1.7D-01, 8.4D-17, r^2= 1.4D+00 + MO Center= 3.3D-01, 1.7D-01, -2.6D-13, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.285970 1 H s 34 -2.285335 3 H s 18 -1.553313 2 O py 8 -1.260833 1 H py 39 0.900493 3 H px 40 -0.892658 3 H py 15 0.846088 2 O py 5 0.770186 1 H py - 37 0.596284 3 H py 17 0.560190 2 O px + 37 0.596284 3 H py 17 0.560189 2 O px Vector 34 Occ=0.000000D+00 E= 2.203191D+00 - MO Center= 3.8D-01, 1.9D-01, -1.5D-17, r^2= 1.4D+00 + MO Center= 3.8D-01, 1.9D-01, -4.8D-13, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.742052 2 O s 11 -1.506772 2 O s 13 1.146236 2 O s 2 -0.809917 1 H s - 34 -0.798453 3 H s 36 -0.746222 3 H px + 34 -0.798452 3 H s 36 -0.746222 3 H px 8 0.682668 1 H py 10 -0.662970 2 O s 5 -0.652585 1 H py 39 0.626914 3 H px Vector 35 Occ=0.000000D+00 E= 2.334078D+00 - MO Center= 1.8D-01, 1.2D-01, -1.0D-16, r^2= 1.7D+00 + MO Center= 1.8D-01, 1.2D-01, 2.0D-13, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 4.672970 1 H s 34 -4.672733 3 H s @@ -11229,7 +11217,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 32 1.293178 2 O d 2 21 -1.170333 2 O py Vector 36 Occ=0.000000D+00 E= 2.586105D+00 - MO Center= 1.1D-01, 9.6D-02, -2.2D-17, r^2= 1.7D+00 + MO Center= 1.1D-01, 9.6D-02, 4.8D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 5.737838 2 O s 13 4.548695 2 O s @@ -11239,7 +11227,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 -1.012593 2 O d 0 5 0.909446 1 H py Vector 37 Occ=0.000000D+00 E= 3.175599D+00 - MO Center= -1.4D-01, 5.7D-03, 1.5D-16, r^2= 7.6D-01 + MO Center= -1.4D-01, 5.7D-03, -4.4D-12, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.123159 2 O d 1 31 -0.653795 2 O d 1 @@ -11249,7 +11237,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.105760 1 H pz 38 0.105857 3 H pz Vector 38 Occ=0.000000D+00 E= 3.187325D+00 - MO Center= -1.3D-01, 7.6D-03, -8.2D-17, r^2= 7.8D-01 + MO Center= -1.3D-01, 7.6D-03, 2.0D-12, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.853437 2 O d 2 23 0.706083 2 O d -2 @@ -11259,7 +11247,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 0.276128 2 O s 20 -0.230270 2 O px Vector 39 Occ=0.000000D+00 E= 3.199760D+00 - MO Center= -9.1D-02, 2.3D-02, -3.6D-17, r^2= 7.6D-01 + MO Center= -9.1D-02, 2.3D-02, -2.3D-13, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.134025 2 O d -1 29 -0.680279 2 O d -1 @@ -11268,7 +11256,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.125818 1 H pz 38 0.125524 3 H pz Vector 40 Occ=0.000000D+00 E= 3.499804D+00 - MO Center= -1.3D-02, 5.1D-02, -4.3D-17, r^2= 8.9D-01 + MO Center= -1.3D-02, 5.1D-02, 3.3D-12, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.622574 2 O s 13 1.700274 2 O s @@ -11278,7 +11266,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.835607 1 H py 36 0.689426 3 H px Vector 41 Occ=0.000000D+00 E= 3.762729D+00 - MO Center= -4.7D-02, 3.9D-02, 4.4D-17, r^2= 8.9D-01 + MO Center= -4.7D-02, 3.9D-02, 2.0D-13, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.447775 1 H s 34 -2.445140 3 H s @@ -11290,13 +11278,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 center of mass -------------- - x = -0.12076092 y = 0.06185039 z = 0.00000000 + x = -0.12076093 y = 0.06185038 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.937490589162 0.594921672077 0.000000000000 - 0.594921672077 2.501025239633 0.000000000000 - 0.000000000000 0.000000000000 6.438515828795 + 3.937490491787 0.594921596504 0.000000000000 + 0.594921596504 2.501025276711 0.000000000000 + 0.000000000000 0.000000000000 6.438515768498 Multipole analysis of the density --------------------------------- @@ -11311,13 +11299,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 2 0 0 -4.720874 -3.505293 -3.505293 2.289712 2 1 1 0 -0.394328 0.146783 0.146783 -0.687895 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -3.547284 -3.759860 -3.759860 3.972437 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -5.861680 -2.930840 -2.930840 0.000000 - Parallel integral file used 8 records with 0 large values + Parallel integral file used 6 records with 0 large values stpr_wrt_fd_from_sq: overwrite of existing file:./dft_bsse.hess stpr_wrt_fd_dipole: overwrite of existing file./dft_bsse.fd_ddipole @@ -11328,12 +11316,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 HESSIAN: 2-el 1st deriv. term done in 0.1s - HESSIAN: 2-el 2nd deriv. term done in 0.2s + HESSIAN: 2-el 2nd deriv. term done in 0.4s stpr_wrt_fd_from_sq: overwrite of existing file:./dft_bsse.hess stpr_wrt_fd_dipole: overwrite of existing file./dft_bsse.fd_ddipole - HESSIAN: the two electron contributions are done in 0.7s + HESSIAN: the two electron contributions are done in 1.3s NWChem CPHF Module ------------------ @@ -11349,11 +11337,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 max iterations = 50 max subspace = 180 - Local filesystem for scratch_dir Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 590460 + Max. records in memory = 5 Max. records in file = 57349 No. of bits per label = 8 No. of bits per value = 64 @@ -11362,9 +11349,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 File balance: exchanges= 0 moved= 0 time= 0.0 - Grid integrated density: 10.000000085496 + Grid integrated density: 10.000000085498 Requested integration accuracy: 0.10E-13 - SCF residual: 1.220262347364953E-005 + SCF residual: 1.220354026956628E-005 Iterative solution of linear equations @@ -11373,18 +11360,18 @@ Iterative solution of linear equations Maximum subspace 180 Iterations 50 Convergence 1.0D-04 - Start time 7.9 + Start time 13.7 iter nsub residual time ---- ------ -------- --------- - 1 18 1.55D-01 8.2 - 2 36 8.87D-02 8.6 - 3 54 1.62D-03 9.0 - 4 72 1.16D-04 9.3 - 5 90 4.05D-06 9.7 + 1 18 1.55D-01 14.3 + 2 36 8.87D-02 14.9 + 3 54 1.62D-03 15.5 + 4 72 1.16D-04 16.2 + 5 90 4.05D-06 16.8 - Parallel integral file used 8 records with 0 large values + Parallel integral file used 6 records with 0 large values HESSIAN: the CPHF contributions are done stpr_wrt_fd_from_sq: overwrite of existing file:./dft_bsse.hess @@ -11400,7 +11387,7 @@ Iterative solution of linear equations d_dipole_x/ = -0.0000 [ -0.0000] d_dipole_x/ = -0.3284 [ -1.5775] d_dipole_x/ = 0.0501 [ 0.2408] - d_dipole_x/ = 0.0000 [ 0.0000] + d_dipole_x/ = -0.0000 [ -0.0000] d_dipole_x/ = 0.1188 [ 0.5706] d_dipole_x/ = 0.0382 [ 0.1833] d_dipole_x/ = -0.0000 [ -0.0000] @@ -11435,14 +11422,14 @@ Iterative solution of linear equations d_dipole_y/ = 0.0000 [ 0.0000] Z vector of derivative dipole (au) [debye/angstrom] - d_dipole_z/ = -0.0000 [ -0.0000] - d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = -0.0000 [ -0.0000] d_dipole_z/ = 0.3143 [ 1.5096] d_dipole_z/ = 0.0000 [ 0.0000] - d_dipole_z/ = -0.0000 [ -0.0000] + d_dipole_z/ = 0.0000 [ 0.0000] d_dipole_z/ = -0.6282 [ -3.0175] - d_dipole_z/ = -0.0000 [ -0.0000] - d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = -0.0000 [ -0.0000] d_dipole_z/ = 0.3143 [ 1.5094] d_dipole_z/ = 0.0000 [ 0.0000] d_dipole_z/ = 0.0000 [ 0.0000] @@ -11460,29 +11447,29 @@ Iterative solution of linear equations ./dft_bsse.hess - + vdW contribution to hessian 1 2 3 4 5 6 7 8 - 1 0.0850 0.1303 -0.0000 -0.0905 -0.1733 0.0000 0.0055 0.0430 + 1 0.0850 0.1303 0.0000 -0.0905 -0.1733 -0.0000 0.0055 0.0430 2 0.1303 0.4879 -0.0000 -0.1123 -0.4631 0.0000 -0.0180 -0.0247 - 3 -0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 - 4 -0.0905 -0.1123 0.0000 0.4763 -0.0682 -0.0000 -0.3818 0.1789 - 5 -0.1733 -0.4631 -0.0000 -0.0682 0.6422 -0.0000 0.2400 -0.1713 - 6 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0040 0.0000 -0.0000 - 7 0.0055 -0.0180 -0.0000 -0.3818 0.2400 0.0000 0.3763 -0.2220 - 8 0.0430 -0.0247 0.0000 0.1789 -0.1713 -0.0000 -0.2220 0.1961 - 9 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 + 3 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 + 4 -0.0905 -0.1123 -0.0000 0.4763 -0.0682 0.0000 -0.3818 0.1789 + 5 -0.1733 -0.4631 0.0000 -0.0682 0.6422 0.0000 0.2400 -0.1713 + 6 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0040 -0.0000 0.0000 + 7 0.0055 -0.0180 0.0000 -0.3818 0.2400 -0.0000 0.3763 -0.2220 + 8 0.0430 -0.0247 -0.0000 0.1789 -0.1713 0.0000 -0.2220 0.1961 + 9 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0001 0.0000 -0.0000 9 10 11 12 13 14 15 16 - 1 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 7 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17 18 @@ -11506,25 +11493,25 @@ Iterative solution of linear equations 17 18 1 2 3 4 5 6 7 8 - 1 0.0850 0.1303 -0.0000 -0.0905 -0.1733 0.0000 0.0055 0.0430 + 1 0.0850 0.1303 0.0000 -0.0905 -0.1733 -0.0000 0.0055 0.0430 2 0.1303 0.4879 -0.0000 -0.1123 -0.4631 0.0000 -0.0180 -0.0247 - 3 -0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 - 4 -0.0905 -0.1123 0.0000 0.4763 -0.0682 -0.0000 -0.3818 0.1789 - 5 -0.1733 -0.4631 -0.0000 -0.0682 0.6422 -0.0000 0.2400 -0.1713 - 6 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0040 0.0000 -0.0000 - 7 0.0055 -0.0180 -0.0000 -0.3818 0.2400 0.0000 0.3763 -0.2219 - 8 0.0430 -0.0247 0.0000 0.1789 -0.1713 -0.0000 -0.2219 0.1961 - 9 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 + 3 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 + 4 -0.0905 -0.1123 -0.0000 0.4763 -0.0682 0.0000 -0.3818 0.1789 + 5 -0.1733 -0.4631 0.0000 -0.0682 0.6422 0.0000 0.2400 -0.1713 + 6 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0040 -0.0000 0.0000 + 7 0.0055 -0.0180 0.0000 -0.3818 0.2400 -0.0000 0.3763 -0.2219 + 8 0.0430 -0.0247 -0.0000 0.1789 -0.1713 0.0000 -0.2219 0.1961 + 9 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0001 0.0000 -0.0000 9 10 11 12 13 14 15 16 - 1 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 7 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17 18 @@ -11533,7 +11520,7 @@ Iterative solution of linear equations ./dft_bsse.hess - + s6 = 1.00000000000000 vdw to hessian contribution is done @@ -11551,12 +11538,12 @@ Iterative solution of linear equations ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- - H 1 3.3738960D-01 1.7520796D+00 0.0000000D+00 1.0078250D+00 - O 2 -2.3977573D-01 1.9015446D-02 0.0000000D+00 1.5994910D+01 + H 1 3.3738964D-01 1.7520796D+00 0.0000000D+00 1.0078250D+00 + O 2 -2.3977574D-01 1.9015441D-02 0.0000000D+00 1.5994910D+01 H 3 1.3099394D+00 -9.4855740D-01 0.0000000D+00 1.0078250D+00 bq 4 3.9850194D+00 -3.1821468D+00 0.0000000D+00 0.0000000D+00 - bq 5 3.9027549D+00 -4.2884079D+00 -1.4483382D+00 0.0000000D+00 - bq 6 3.9027549D+00 -4.2884079D+00 1.4483382D+00 0.0000000D+00 + bq 5 3.9027549D+00 -4.2884078D+00 -1.4483382D+00 0.0000000D+00 + bq 6 3.9027549D+00 -4.2884078D+00 1.4483382D+00 0.0000000D+00 -------------------------------------------------------------------------- @@ -11571,13 +11558,13 @@ Iterative solution of linear equations ----- ----- ----- ----- ----- 1 8.43725D+01 2 1.29295D+02 4.84085D+02 - 3 -1.86666D-11 -2.05520D-10 7.49780D-02 - 4 -2.25442D+01 -2.79676D+01 6.00501D-11 2.97804D+01 - 5 -4.31740D+01 -1.15351D+02 -1.15586D-11 -4.26192D+00 4.01526D+01 - 6 9.44541D-12 1.03162D-10 -6.12025D-03 -1.43780D-11 -1.92720D-11 2.51062D-01 - 7 5.46628D+00 -1.78766D+01 -1.85443D-10 -9.50874D+01 5.97676D+01 7.39300D-11 3.73367D+02 - 8 4.26953D+01 -2.45212D+01 1.49855D-10 4.45611D+01 -4.26695D+01 -9.48417D-11 -2.20221D+02 1.94538D+02 - 9 -3.80359D-11 -2.39236D-10 -1.43544D-02 3.29087D-11 4.13525D-11 -2.95864D-02 -9.28396D-11 7.49123D-11 1.68456D-01 + 3 8.91731D-12 -1.81500D-10 7.49753D-02 + 4 -2.25442D+01 -2.79676D+01 -7.48631D-11 2.97804D+01 + 5 -4.31740D+01 -1.15351D+02 9.57457D-11 -4.26192D+00 4.01526D+01 + 6 -5.72485D-11 8.40756D-11 -6.11997D-03 1.50817D-12 8.43793D-11 2.51062D-01 + 7 5.46628D+00 -1.78766D+01 2.45412D-10 -9.50874D+01 5.97676D+01 -2.35789D-10 3.73367D+02 + 8 4.26953D+01 -2.45212D+01 -2.75325D-10 4.45611D+01 -4.26695D+01 1.71672D-10 -2.20221D+02 1.94538D+02 + 9 3.09083D-11 -5.73671D-10 -1.43528D-02 -1.88730D-13 1.33740D-10 -2.95864D-02 1.06781D-11 -8.59070D-12 1.68454D-01 10 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 11 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 12 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 @@ -11634,15 +11621,15 @@ Iterative solution of linear equations Frequency 0.00 0.00 0.00 43.67 57.26 65.37 - 1 0.00000 0.00000 0.00000 0.00000 -0.66464 0.00000 + 1 0.00000 0.00000 0.00000 -0.00000 -0.66464 -0.00000 2 0.00000 0.00000 0.00000 0.00000 0.23155 0.00000 - 3 0.00000 0.00000 0.00000 0.98048 0.00000 -0.17557 - 4 0.00000 0.00000 0.00000 0.00000 -0.00423 0.00000 + 3 0.00000 0.00000 0.00000 0.98049 -0.00000 0.17555 + 4 0.00000 0.00000 0.00000 -0.00000 -0.00423 -0.00000 5 0.00000 0.00000 0.00000 0.00000 0.01162 0.00000 - 6 0.00000 0.00000 0.00000 0.01527 0.00000 0.07466 + 6 0.00000 0.00000 0.00000 0.01527 -0.00000 -0.07466 7 0.00000 0.00000 0.00000 0.00000 0.36406 0.00000 8 0.00000 0.00000 0.00000 0.00000 0.60158 0.00000 - 9 0.00000 0.00000 0.00000 0.16488 0.00000 0.93432 + 9 0.00000 0.00000 0.00000 0.16487 0.00000 -0.93432 10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 @@ -11657,15 +11644,15 @@ Iterative solution of linear equations Frequency 72.07 82.98 113.85 1613.31 3765.78 3882.08 - 1 0.22182 0.00000 0.09417 -0.64482 0.17294 0.21614 + 1 0.22182 -0.00000 0.09417 -0.64482 0.17294 0.21614 2 0.07981 0.00000 0.16799 0.20871 0.66156 0.65024 - 3 0.00000 -0.00781 0.00000 0.00000 0.00000 0.00000 + 3 0.00000 -0.00781 -0.00000 0.00000 0.00000 0.00000 4 0.22168 0.00000 -0.08145 0.06370 -0.04660 0.02231 - 5 0.07978 0.00000 0.22630 0.02295 -0.01607 -0.06341 - 6 0.00000 0.23814 0.00000 0.00000 0.00000 0.00000 + 5 0.07978 -0.00000 0.22630 0.02295 -0.01607 -0.06341 + 6 0.00000 0.23814 0.00000 -0.00000 0.00000 0.00000 7 0.22206 0.00000 -0.17950 -0.36419 0.56638 -0.56986 8 0.08026 0.00000 0.06955 -0.57227 -0.40660 0.35531 - 9 0.00000 -0.30348 0.00000 0.00000 0.00000 0.00000 + 9 0.00000 -0.30348 0.00000 -0.00000 0.00000 0.00000 10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 @@ -11692,14 +11679,14 @@ Iterative solution of linear equations 8 0.000 || 0.000 0.000 0.000 9 0.000 || 0.000 0.000 0.000 10 43.674 || -0.000 0.000 1.683 - 11 57.264 || -0.441 1.223 0.000 - 12 65.374 || -0.000 0.000 0.920 - 13 72.071 || 0.001 0.001 0.000 - 14 82.980 || 0.000 -0.000 -1.188 + 11 57.263 || -0.441 1.223 -0.000 + 12 65.374 || -0.000 0.000 -0.920 + 13 72.071 || 0.001 0.001 -0.000 + 14 82.980 || -0.000 0.000 -1.188 15 113.850 || 0.117 -0.324 -0.000 - 16 1613.311 || -1.146 -0.413 0.000 + 16 1613.311 || -1.146 -0.413 -0.000 17 3765.781 || 0.212 0.065 -0.000 - 18 3882.083 || -0.368 1.030 0.000 + 18 3882.083 || -0.368 1.030 -0.000 ---------------------------------------------------------------------------- @@ -11719,9 +11706,9 @@ Iterative solution of linear equations 7 0.000 || 0.000000 0.000 0.000 0.000 8 0.000 || 0.000000 0.000 0.000 0.000 9 0.000 || 0.000000 0.000 0.000 0.000 - 10 43.674 || 0.122760 2.832 119.673 52.941 - 11 57.264 || 0.073210 1.689 71.369 31.572 - 12 65.374 || 0.036684 0.846 35.761 15.820 + 10 43.674 || 0.122757 2.832 119.670 52.940 + 11 57.263 || 0.073210 1.689 71.369 31.572 + 12 65.374 || 0.036687 0.846 35.764 15.821 13 72.071 || 0.000000 0.000 0.000 0.000 14 82.980 || 0.061223 1.412 59.683 26.403 15 113.850 || 0.005155 0.119 5.026 2.223 @@ -11737,7 +11724,7 @@ Iterative solution of linear equations Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- - Projected Nuclear Hessian trans-rot subspace norm:3.0583D-34 + Projected Nuclear Hessian trans-rot subspace norm:1.1714D-33 (should be close to zero!) -------------------------------------------------------- @@ -11749,50 +11736,50 @@ Iterative solution of linear equations ----- ----- ----- ----- ----- 1 8.47789D+01 2 1.29582D+02 4.84553D+02 - 3 -9.24884D-12 -1.59637D-10 3.50123D-01 - 4 -2.27054D+01 -2.79026D+01 3.58790D-11 2.96928D+01 - 5 -4.33163D+01 -1.15694D+02 5.49688D-12 -4.26794D+00 3.99279D+01 - 6 9.98132D-12 9.45912D-11 -1.60976D-01 -1.46354D-11 -1.08082D-11 8.15846D-02 - 7 5.69107D+00 -1.78157D+01 -1.43601D-10 -9.52270D+01 5.97809D+01 5.93949D-11 3.73513D+02 - 8 4.29257D+01 -2.41303D+01 1.52168D-10 4.46350D+01 -4.29548D+01 -6.27412D-11 -2.20186D+02 1.94860D+02 - 9 -4.14735D-11 -2.70624D-10 2.73231D-01 2.67834D-11 4.97341D-11 -1.66077D-01 -1.03255D-10 1.03242D-10 4.30699D-01 - 10 1.60038D-04 -4.38648D-04 9.48634D-15 -3.95133D-04 4.37376D-04 -9.82511D-15 2.44880D-04 -4.16661D-04 3.26269D-14 1.14208D-06 - 11 4.59977D-05 4.93561D-04 -1.51943D-14 2.87216D-04 -4.30518D-04 1.17194D-14 -1.68166D-04 4.03855D-04 -3.19718D-14 -9.31670D-07 - 12 2.13249D-14 1.71705D-13 -1.32168D-04 -3.10806D-14 -1.82704D-14 7.29771D-05 1.06142D-13 -1.00101D-13 -1.71598D-04 -3.06194D-18 - 13 -1.05531D-04 -7.45207D-04 -7.63242D-04 -3.70950D-04 6.35335D-04 3.72580D-04 1.34359D-04 -6.75533D-04 -7.07364D-04 1.28487D-06 - 14 6.57460D-05 5.16357D-04 -2.40088D-04 2.85417D-04 -4.45239D-04 1.11379D-04 -1.59947D-04 4.23106D-04 -1.96457D-04 -9.42288D-07 - 15 6.73235D-15 -1.04510D-15 9.45663D-05 8.62319D-15 -1.01875D-14 -3.32579D-05 -3.68198D-14 4.13828D-14 1.86357D-05 -3.18634D-18 - 16 -1.05531D-04 -7.45207D-04 7.63242D-04 -3.70950D-04 6.35335D-04 -3.72580D-04 1.34359D-04 -6.75533D-04 7.07364D-04 1.28487D-06 - 17 6.57460D-05 5.16357D-04 2.40088D-04 2.85417D-04 -4.45239D-04 -1.11379D-04 -1.59947D-04 4.23106D-04 1.96457D-04 -9.42288D-07 - 18 6.73235D-15 -1.04510D-15 9.45663D-05 8.62319D-15 -1.01875D-14 -3.32579D-05 -3.68198D-14 4.13828D-14 1.86357D-05 -3.18634D-18 + 3 7.65878D-11 1.09871D-10 3.50122D-01 + 4 -2.27054D+01 -2.79026D+01 -3.93602D-11 2.96928D+01 + 5 -4.33163D+01 -1.15694D+02 -4.59089D-11 -4.26794D+00 3.99279D+01 + 6 -3.51614D-11 2.67450D-11 -1.60976D-01 9.43739D-12 1.25655D-11 8.15846D-02 + 7 5.69107D+00 -1.78157D+01 3.43814D-10 -9.52270D+01 5.97809D+01 -1.29967D-10 3.73513D+02 + 8 4.29257D+01 -2.41303D+01 -1.85149D-10 4.46350D+01 -4.29548D+01 5.30086D-11 -2.20186D+02 1.94860D+02 + 9 6.00533D-11 -3.78481D-10 2.73232D-01 6.48237D-12 2.94251D-11 -1.66077D-01 1.45310D-10 -4.23091D-12 4.30697D-01 + 10 1.60037D-04 -4.38648D-04 -2.36849D-13 -3.95133D-04 4.37376D-04 1.17159D-13 2.44881D-04 -4.16661D-04 -2.21757D-13 1.14208D-06 + 11 4.59971D-05 4.93561D-04 2.70068D-13 2.87216D-04 -4.30518D-04 -1.36045D-13 -1.68165D-04 4.03855D-04 2.79240D-13 -9.31670D-07 + 12 -3.01458D-14 2.04330D-13 -1.32168D-04 2.22227D-14 -4.26314D-14 7.29770D-05 -1.48396D-13 9.18266D-14 -1.71598D-04 8.57425D-17 + 13 -1.05532D-04 -7.45207D-04 -7.63240D-04 -3.70950D-04 6.35335D-04 3.72579D-04 1.34360D-04 -6.75533D-04 -7.07364D-04 1.28487D-06 + 14 6.57455D-05 5.16357D-04 -2.40087D-04 2.85418D-04 -4.45239D-04 1.11379D-04 -1.59947D-04 4.23106D-04 -1.96458D-04 -9.42288D-07 + 15 2.05256D-14 1.55080D-13 9.45654D-05 -1.86018D-14 -3.19779D-14 -3.32579D-05 1.19659D-13 -8.05098D-14 1.86366D-05 -5.57798D-17 + 16 -1.05532D-04 -7.45207D-04 7.63240D-04 -3.70950D-04 6.35335D-04 -3.72579D-04 1.34360D-04 -6.75533D-04 7.07364D-04 1.28487D-06 + 17 6.57455D-05 5.16357D-04 2.40087D-04 2.85418D-04 -4.45239D-04 -1.11379D-04 -1.59947D-04 4.23106D-04 1.96458D-04 -9.42288D-07 + 18 2.05256D-14 1.55080D-13 9.45654D-05 -1.86018D-14 -3.19779D-14 -3.32579D-05 1.19659D-13 -8.05098D-14 1.86366D-05 -5.57798D-17 11 12 13 14 15 16 17 18 ----- ----- ----- ----- ----- 11 8.54137D-07 - 12 1.19167D-18 7.71815D-08 + 12 -1.32967D-16 7.71813D-08 13 -1.15647D-06 3.13656D-07 3.39492D-06 - 14 8.70854D-07 1.01149D-07 -6.68981D-07 1.06406D-06 - 15 1.63039D-19 -1.78928D-08 -1.78543D-07 -6.19514D-08 3.95677D-08 - 16 -1.15647D-06 -3.13656D-07 -7.98580D-08 -1.69938D-06 1.78543D-07 3.39492D-06 - 17 8.70854D-07 -1.01149D-07 -1.69938D-06 7.13620D-07 6.19514D-08 -6.68981D-07 1.06406D-06 - 18 1.63039D-19 -1.78928D-08 -1.78543D-07 -6.19514D-08 3.95677D-08 1.78543D-07 6.19514D-08 3.95677D-08 + 14 8.70854D-07 1.01149D-07 -6.68982D-07 1.06406D-06 + 15 5.48465D-17 -1.78928D-08 -1.78543D-07 -6.19506D-08 3.95670D-08 + 16 -1.15647D-06 -3.13656D-07 -7.98573D-08 -1.69938D-06 1.78543D-07 3.39492D-06 + 17 8.70854D-07 -1.01149D-07 -1.69938D-06 7.13621D-07 6.19506D-08 -6.68982D-07 1.06406D-06 + 18 5.48465D-17 -1.78928D-08 -1.78543D-07 -6.19506D-08 3.95670D-08 1.78543D-07 6.19506D-08 3.95670D-08 center of mass -------------- - x = -0.12076092 y = 0.06185039 z = 0.00000000 + x = -0.12076093 y = 0.06185038 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.937490589162 0.594921672077 0.000000000000 - 0.594921672077 2.501025239633 0.000000000000 - 0.000000000000 0.000000000000 6.438515828795 + 3.937490491787 0.594921596504 0.000000000000 + 0.594921596504 2.501025276711 0.000000000000 + 0.000000000000 0.000000000000 6.438515768498 Rotational Constants -------------------- - A= 26.327000 cm-1 ( 37.877833 K) - B= 14.499487 cm-1 ( 20.861061 K) - C= 9.350008 cm-1 ( 13.452275 K) + A= 26.326999 cm-1 ( 37.877832 K) + B= 14.499487 cm-1 ( 20.861062 K) + C= 9.350008 cm-1 ( 13.452276 K) Temperature = 298.15K @@ -11821,72 +11808,72 @@ Iterative solution of linear equations 1 2 3 4 5 6 - P.Frequency -0.00 -0.00 0.00 0.00 0.00 0.00 + P.Frequency 0.00 0.00 0.00 0.00 0.00 0.00 - 1 0.01713 -0.00000 -0.00000 -0.00000 -0.00696 -0.00059 - 2 0.01019 0.00000 0.00000 -0.00000 -0.00508 -0.00143 - 3 -0.00000 -0.00357 0.00020 -0.00020 -0.00399 0.00523 - 4 0.01222 -0.00000 -0.00000 -0.00000 -0.00451 -0.00041 - 5 0.01182 0.00000 0.00000 -0.00000 -0.00590 -0.00149 - 6 0.00000 -0.00274 -0.00021 0.00021 -0.00460 0.00365 - 7 0.00948 0.00000 -0.00000 0.00000 -0.00315 -0.00031 - 8 0.00743 0.00000 0.00000 0.00000 -0.00371 -0.00133 - 9 -0.00000 -0.00234 -0.00041 0.00041 -0.00289 0.00275 - 10 0.00315 0.00000 0.00000 -0.00000 0.00001 0.00000 - 11 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 - 12 0.00000 -0.00316 0.00000 -0.00000 0.00000 -0.00000 - 13 -0.00000 -0.00000 -0.00000 0.00000 0.00316 0.00000 - 14 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 - 15 -0.00000 0.00000 -0.00316 -0.00000 0.00000 0.00000 - 16 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 - 17 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00316 - 18 -0.00000 0.00000 0.00000 0.00316 0.00000 -0.00000 + 1 -0.00000 -0.00000 0.00000 -0.00059 0.00120 -0.00059 + 2 0.00000 -0.00000 0.00000 -0.00143 -0.00030 -0.00143 + 3 -0.00357 -0.00020 0.00020 0.00523 -0.00000 -0.00523 + 4 -0.00000 -0.00000 -0.00000 -0.00041 0.00083 -0.00041 + 5 0.00000 -0.00000 0.00000 -0.00149 -0.00018 -0.00149 + 6 -0.00274 0.00021 -0.00021 0.00365 0.00000 -0.00365 + 7 0.00000 0.00000 -0.00000 -0.00031 0.00063 -0.00031 + 8 0.00000 0.00000 -0.00000 -0.00133 -0.00050 -0.00133 + 9 -0.00234 0.00041 -0.00041 0.00275 -0.00000 -0.00275 + 10 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 + 11 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 -0.00000 + 12 -0.00316 -0.00000 0.00000 -0.00000 0.00000 0.00000 + 13 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 + 14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00316 + 15 0.00000 -0.00000 -0.00316 0.00000 -0.00000 0.00000 + 16 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 + 17 0.00000 0.00000 -0.00000 -0.00316 0.00000 0.00000 + 18 0.00000 0.00316 0.00000 -0.00000 -0.00000 -0.00000 7 8 9 10 11 12 P.Frequency 0.00 0.00 0.00 0.64 1.06 31.44 - 1 0.00120 -0.00059 -0.00696 0.23396 0.00000 -0.46486 - 2 -0.00030 -0.00143 -0.00508 0.14669 0.00000 0.24218 - 3 -0.00000 -0.00523 0.00399 0.00000 -0.29422 0.00000 - 4 0.00083 -0.00041 -0.00451 0.16304 0.00000 -0.12807 - 5 -0.00018 -0.00149 -0.00589 0.17031 0.00000 0.12990 - 6 0.00000 -0.00365 0.00460 0.00000 -0.23468 0.00000 - 7 0.00063 -0.00031 -0.00314 0.12347 0.00000 0.05983 - 8 -0.00050 -0.00133 -0.00370 0.10693 0.00000 0.43102 - 9 -0.00000 -0.00275 0.00290 0.00000 -0.17391 -0.00000 - 10 -0.00000 0.00000 0.00001 -0.00023 0.00000 0.00001 - 11 -0.00316 -0.00000 0.00000 0.00001 -0.00000 -0.00001 + 1 -0.00696 0.01713 -0.00696 0.23396 0.00000 -0.46486 + 2 -0.00508 0.01019 -0.00508 0.14669 0.00000 0.24218 + 3 -0.00399 -0.00000 0.00399 0.00000 -0.29422 0.00000 + 4 -0.00451 0.01222 -0.00451 0.16304 0.00000 -0.12807 + 5 -0.00590 0.01182 -0.00589 0.17031 0.00000 0.12990 + 6 -0.00460 0.00000 0.00460 0.00000 -0.23468 0.00000 + 7 -0.00315 0.00948 -0.00314 0.12347 0.00000 0.05983 + 8 -0.00371 0.00743 -0.00370 0.10693 0.00000 0.43103 + 9 -0.00289 -0.00000 0.00290 0.00000 -0.17391 0.00000 + 10 0.00001 0.00315 0.00001 -0.00023 0.00000 0.00001 + 11 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 12 0.00000 0.00000 -0.00000 -0.00000 0.00004 0.00000 - 13 0.00000 -0.00000 -0.00000 0.00010 -0.00006 0.00001 - 14 0.00000 -0.00316 -0.00000 -0.00002 0.00005 -0.00001 - 15 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 + 13 0.00316 -0.00000 -0.00000 0.00010 -0.00006 0.00001 + 14 -0.00000 0.00000 -0.00000 -0.00002 0.00005 -0.00001 + 15 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 16 0.00000 -0.00000 0.00316 0.00010 0.00006 0.00001 17 0.00000 0.00000 0.00000 -0.00002 -0.00005 -0.00001 - 18 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 + 18 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 13 14 15 16 17 18 P.Frequency 55.26 95.18 140.48 1617.54 3766.70 3884.41 1 0.00000 -0.47819 -0.00000 -0.64455 0.17206 0.21746 - 2 0.00000 0.08832 -0.00000 0.20967 0.65709 0.65451 - 3 -0.72181 -0.00000 0.62013 -0.00000 -0.00000 0.00000 + 2 0.00000 0.08832 0.00000 0.20967 0.65709 0.65451 + 3 -0.72181 -0.00000 -0.62013 -0.00000 0.00000 0.00000 4 0.00000 0.11242 -0.00000 0.06351 -0.04678 0.02203 - 5 0.00000 -0.10778 -0.00000 0.02291 -0.01567 -0.06357 - 6 0.02531 -0.00000 -0.08202 0.00000 0.00000 -0.00000 - 7 0.00000 0.44183 -0.00000 -0.36435 0.57045 -0.56562 + 5 0.00000 -0.10778 0.00000 0.02291 -0.01567 -0.06357 + 6 0.02531 -0.00000 0.08202 0.00000 -0.00000 -0.00000 + 7 0.00000 0.44183 0.00000 -0.36435 0.57045 -0.56562 8 0.00000 0.41902 0.00000 -0.57248 -0.40844 0.35327 - 9 0.67901 -0.00000 0.70774 -0.00000 -0.00000 0.00000 - 10 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 + 9 0.67901 -0.00000 -0.70774 -0.00000 -0.00000 0.00000 + 10 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 11 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 - 12 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 - 13 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 - 14 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 - 15 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 - 16 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 - 17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 - 18 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 + 12 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 + 13 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 + 14 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + 15 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 + 16 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 + 17 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 + 18 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 @@ -11894,24 +11881,24 @@ Iterative solution of linear equations Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 -0.000 || 0.003 -0.009 -0.000 - 2 -0.000 || -0.000 0.000 -0.001 + 1 0.000 || -0.000 0.000 -0.001 + 2 0.000 || -0.000 0.000 -0.000 3 0.000 || 0.000 -0.000 0.000 - 4 0.000 || -0.000 0.000 -0.000 - 5 0.000 || -0.002 0.005 0.003 - 6 0.000 || -0.000 0.000 0.001 - 7 0.000 || 0.000 -0.001 -0.000 - 8 0.000 || -0.000 0.000 -0.001 + 4 0.000 || -0.000 0.000 0.001 + 5 0.000 || 0.000 -0.001 -0.000 + 6 0.000 || -0.000 0.000 -0.001 + 7 0.000 || -0.002 0.005 0.003 + 8 0.000 || 0.003 -0.009 -0.000 9 0.000 || -0.002 0.005 -0.003 10 0.642 || 0.047 -0.131 0.000 11 1.056 || 0.000 -0.000 0.001 - 12 31.436 || -0.225 0.624 -0.000 - 13 55.265 || -0.000 0.000 -0.141 + 12 31.436 || -0.225 0.624 0.000 + 13 55.264 || -0.000 -0.000 -0.141 14 95.183 || -0.394 1.092 -0.000 - 15 140.476 || -0.000 0.000 2.252 - 16 1617.540 || -1.146 -0.413 0.000 + 15 140.476 || -0.000 0.000 -2.252 + 16 1617.540 || -1.146 -0.413 -0.000 17 3766.699 || 0.215 0.059 -0.000 - 18 3884.405 || -0.367 1.031 0.000 + 18 3884.406 || -0.367 1.031 -0.000 ---------------------------------------------------------------------------- @@ -11922,31 +11909,31 @@ Iterative solution of linear equations Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -0.000 || 0.000004 0.000 0.004 0.002 - 2 -0.000 || 0.000000 0.000 0.000 0.000 + 1 0.000 || 0.000000 0.000 0.000 0.000 + 2 0.000 || 0.000000 0.000 0.000 0.000 3 0.000 || 0.000000 0.000 0.000 0.000 4 0.000 || 0.000000 0.000 0.000 0.000 - 5 0.000 || 0.000002 0.000 0.001 0.001 + 5 0.000 || 0.000000 0.000 0.000 0.000 6 0.000 || 0.000000 0.000 0.000 0.000 - 7 0.000 || 0.000000 0.000 0.000 0.000 - 8 0.000 || 0.000000 0.000 0.000 0.000 + 7 0.000 || 0.000002 0.000 0.001 0.001 + 8 0.000 || 0.000004 0.000 0.004 0.002 9 0.000 || 0.000002 0.000 0.001 0.001 10 0.642 || 0.000842 0.019 0.821 0.363 11 1.056 || 0.000000 0.000 0.000 0.000 12 31.436 || 0.019079 0.440 18.599 8.228 - 13 55.265 || 0.000863 0.020 0.841 0.372 - 14 95.183 || 0.058378 1.347 56.909 25.176 + 13 55.264 || 0.000863 0.020 0.841 0.372 + 14 95.183 || 0.058377 1.347 56.909 25.176 15 140.476 || 0.219803 5.071 214.275 94.791 16 1617.540 || 0.064335 1.484 62.717 27.745 17 3766.699 || 0.002158 0.050 2.104 0.931 - 18 3884.405 || 0.051920 1.198 50.614 22.391 + 18 3884.406 || 0.051920 1.198 50.614 22.391 ---------------------------------------------------------------------------- vib:animation F - Task times cpu: 3.2s wall: 3.2s + Task times cpu: 4.8s wall: 5.6s NWChem Input Module @@ -11958,6 +11945,17 @@ Iterative solution of linear equations No active global arrays + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 3788 3788 1.95e+05 2.85e+04 9.85e+04 679 0 5918 +number of processes/call 1.13e+00 1.81e+00 1.25e+00 0.00e+00 0.00e+00 +bytes total: 2.04e+08 3.34e+07 1.26e+08 4.80e+02 0.00e+00 4.73e+04 +bytes remote: 1.08e+07 4.50e+06 4.11e+07 -9.60e+02 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 1028016 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -11966,11 +11964,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 26 62 + maximum number of blocks 26 55 current total bytes 0 0 - maximum total bytes 3821240 80203928 - maximum total K-bytes 3822 80204 - maximum total M-bytes 4 81 + maximum total bytes 4116128 80203912 + maximum total K-bytes 4117 80204 + maximum total M-bytes 5 81 CITATION @@ -11978,53 +11976,33 @@ MA usage statistics: Please cite the following reference when publishing results obtained with NWChem: - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, - V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, - J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, - J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, - C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, - K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, - J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, - V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, - B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, - S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, - A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, - D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, - J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, - A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, - R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, - D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, - V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, - A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, - D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, - A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, - and R. J. Harrison - "NWChem: Past, present, and future - J. Chem. Phys. 152, 184102 (2020) - doi:10.1063/5.0004997 + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, - N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, - J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, - A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, - S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, - V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, - J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, - A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, - D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, - A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, - M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, - J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, - J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, - M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, - J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, + V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, + M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, + R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, + R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, + J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 9.8s wall: 9.8s + Total times cpu: 14.7s wall: 16.9s diff --git a/QA/tests/dft_he2p_wb97/dft_he2p_wb97.out b/QA/tests/dft_he2p_wb97/dft_he2p_wb97.out index aa07844a47..b32632815d 100644 --- a/QA/tests/dft_he2p_wb97/dft_he2p_wb97.out +++ b/QA/tests/dft_he2p_wb97/dft_he2p_wb97.out @@ -1,6 +1,6 @@ - argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/dft_he2p_wb97/dft_he2p_wb97.nw + argument 1 = /Users/edo/nwchem/nwchem-gw-merge/QA/tests/dft_he2p_wb97/dft_he2p_wb97.nw NWChem w/ OpenMP: maximum threads = 1 - + ============================== echo of input deck ============================== @@ -53,26 +53,26 @@ task dft - - - Northwest Computational Chemistry Package (NWChem) 7.3.1 + + + Northwest Computational Chemistry Package (NWChem) 7.0.1 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2025 + + Copyright (c) 1994-2020 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -88,21 +88,21 @@ task dft Job information --------------- - hostname = mica - program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem - date = Mon Jan 26 16:17:18 2026 + hostname = WE40672 + program = /Users/edo/nwchem/nwchem-gw-merge/bin/MACX64/nwchem + date = Thu Feb 10 14:51:25 2022 - compiled = Mon_Jan_26_16:08:21_2026 - source = /data/edo/nwchem/nwchem_libstdcpp-error - nwchem branch = 7.3.1 - nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 - ga revision = 5.9.2 + compiled = Thu_Feb_10_12:00:26_2022 + source = /Users/edo/nwchem/nwchem-gw-merge + nwchem branch = 7.0.0 + nwchem revision = nwchem_on_git-3559-g2f74579b34 + ga revision = 5.8.1 use scalapack = T - input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/dft_he2p_wb97/dft_he2p_wb97.nw + input = /Users/edo/nwchem/nwchem-gw-merge/QA/tests/dft_he2p_wb97/dft_he2p_wb97.nw prefix = he2p_wb97. data base = ./he2p_wb97.db status = startup - nproc = 4 + nproc = 2 time left = -1s @@ -110,47 +110,47 @@ task dft Memory information ------------------ - heap = 26214400 doubles = 200.0 Mbytes - stack = 26214397 doubles = 200.0 Mbytes - global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857597 doubles = 800.0 Mbytes + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "he" by 1.889725989 (inverse scale = 0.529177249) - - + + Geometry "he" -> "" ------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 he 2.0000 0.00000000 0.00000000 0.00000000 - + Atomic Mass ----------- - + he 4.002600 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -159,14 +159,14 @@ task dft X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + XYZ format geometry ------------------- 1 he he 0.00000000 0.00000000 0.00000000 - + Scaling coordinates for geometry "he2" by 1.889725989 (inverse scale = 0.529177249) @@ -181,25 +181,25 @@ task dft 2 autoz failed with cvr_scaling = 1.3 changing to 1.4 3 autoz failed with cvr_scaling = 1.4 changing to 1.5 4 autoz failed with cvr_scaling = 1.5 changing to 1.6 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + Geometry "he2" -> " " ---------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 he 2.0000 0.00000000 0.00000000 0.60000000 2 he 2.0000 0.00000000 0.00000000 -0.60000000 - + Atomic Mass ----------- - + he 4.002600 - + Effective nuclear repulsion energy (a.u.) 1.7639241633 @@ -208,38 +208,38 @@ task dft X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D4h Group number 28 Group order 16 No. of unique centers 1 - + Symmetry unique atoms - + 1 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.20000 - - + + XYZ format geometry ------------------- 2 he2 he 0.00000000 0.00000000 0.60000000 he 0.00000000 0.00000000 -0.60000000 - + Summary of "ao basis" -> "" (spherical) @@ -249,13 +249,13 @@ task dft * aug-cc-pvtz on all atoms - - + + NWChem Geometry Optimization ---------------------------- - - - no constraints, skipping 0.000000000000000E+000 + + + no constraints, skipping 0.0000000000000000 maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -279,36 +279,36 @@ task dft Energy Minimization ------------------- - + Names of Z-matrix variables 1 - + Variables with the same non-blank name are constrained to be equal - - + + Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- - - + + Geometry "geometry" -> "he2" ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 he 2.0000 0.00000000 0.00000000 0.60000000 2 he 2.0000 0.00000000 0.00000000 -0.60000000 - + Atomic Mass ----------- - + he 4.002600 - + Effective nuclear repulsion energy (a.u.) 1.7639241633 @@ -317,24 +317,24 @@ task dft X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D4h Group number 28 Group order 16 No. of unique centers 1 - + Symmetry unique atoms - + 1 - - + + NWChem DFT Module ----------------- - - + + Basis "ao basis" -> "ao basis" (spherical) ----- he (Helium) @@ -345,23 +345,23 @@ task dft 1 S 3.51600000E+01 0.019533 1 S 7.98900000E+00 0.090998 1 S 2.21200000E+00 0.272050 - + 2 S 6.66900000E-01 1.000000 - + 3 S 2.08900000E-01 1.000000 - + 4 S 5.13800000E-02 1.000000 - + 5 P 3.04400000E+00 1.000000 - + 6 P 7.58000000E-01 1.000000 - + 7 P 1.99300000E-01 1.000000 - + 8 D 1.96500000E+00 1.000000 - + 9 D 4.59200000E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (spherical) @@ -382,7 +382,7 @@ task dft Symmetry analysis of basis -------------------------- - + a1g 9 a1u 0 a2g 0 @@ -393,14 +393,14 @@ task dft b2u 2 eg 10 eu 10 - + int_init: cando_txs set to always be F Caching 1-el integrals itol2e modified to match energy convergence criterion. tol_rho modified to match energy convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -419,21 +419,21 @@ task dft Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97 Exchange Functional 1.000 wb97 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.40 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -441,11 +441,11 @@ task dft Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - he 0.35 70 10.0 590 + he 0.35 70 9.0 590 Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -460,7 +460,7 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -469,14 +469,14 @@ task dft XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-10 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -5.72236685 Renormalizing density from 4.00 to 3 - + Non-variational initial energy ------------------------------ @@ -485,95 +485,94 @@ task dft 2-e energy = 2.079471 HOMO = -1.180156 LUMO = -0.133902 - - + + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - - Time after variat. SCF: 0.7 - Time prior to 1st pass: 0.7 - Local filesystem for scratch_dir + + Time after variat. SCF: 1.1 + Time prior to 1st pass: 1.1 Grid_pts file = ./he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 3153419 + Max. records in memory = 9 Max. recs in file = 506625431 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.15 26152264 - Stack Space remaining (MW): 26.21 26213900 + Heap Space remaining (MW): 0.00 58 + Stack Space remaining (MW): 26.21 26213908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0027223295 -6.77D+00 2.17D-03 5.00D-02 1.2 + d= 0,ls=0.0,diis 1 -5.0027204769 -6.77D+00 2.17D-03 5.00D-02 1.9 3.64D-04 2.88D-03 - d= 0,ls=0.0,diis 2 -5.0112212559 -8.50D-03 2.86D-04 3.20D-04 1.7 + d= 0,ls=0.0,diis 2 -5.0112197491 -8.50D-03 2.86D-04 3.20D-04 2.6 1.38D-04 5.19D-04 - d= 0,ls=0.0,diis 3 -5.0114138474 -1.93D-04 6.89D-05 1.43D-05 2.2 + d= 0,ls=0.0,diis 3 -5.0114124039 -1.93D-04 6.88D-05 1.43D-05 3.3 4.45D-05 2.01D-05 - d= 0,ls=0.0,diis 4 -5.0114236688 -9.82D-06 2.27D-06 2.05D-08 2.7 + d= 0,ls=0.0,diis 4 -5.0114222293 -9.83D-06 2.28D-06 2.05D-08 4.4 4.27D-06 7.39D-08 - d= 0,ls=0.0,diis 5 -5.0114237038 -3.49D-08 2.33D-07 8.94D-11 3.2 + d= 0,ls=0.0,diis 5 -5.0114222642 -3.49D-08 2.33D-07 8.90D-11 5.1 1.52D-07 2.24D-10 - d= 0,ls=0.0,diis 6 -5.0114237039 -1.27D-10 1.83D-08 2.13D-12 3.7 - 1.20D-08 1.77D-12 + d= 0,ls=0.0,diis 6 -5.0114222643 -1.27D-10 1.83D-08 2.14D-12 5.9 + 1.20D-08 1.78D-12 - Total DFT energy = -5.011423703891 - One electron energy = -8.676723818140 - Coulomb energy = 3.542839958419 - Exchange-Corr. energy = -1.641464007501 + Total DFT energy = -5.011422264299 + One electron energy = -8.676722843503 + Coulomb energy = 3.542841051883 + Exchange-Corr. energy = -1.641464636011 Nuclear repulsion energy = 1.763924163332 - Numeric. integr. density = 3.000000035713 + Numeric. integr. density = 3.000000028203 + + Total iterative time = 4.8s - Total iterative time = 3.0s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1g 1.0 1.0 @@ -586,41 +585,41 @@ task dft b2u 0.0 0.0 eg 0.0 0.0 eu 0.0 0.0 - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 0.999 0.998 0.999 0.998 0.973 0.973 0.999 0.998 0.998 0.998 + beta 1 2 3 4 6 5 7 8 9 10 + overlap 0.999 0.998 0.999 0.998 1.000 1.000 0.999 1.000 1.000 0.998 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 15 16 17 18 19 21 - overlap 0.999 0.999 1.000 1.000 0.998 0.998 0.999 1.000 1.000 0.987 + beta 11 12 13 14 15 16 17 18 19 21 + overlap 0.999 0.999 1.000 1.000 0.999 0.999 0.999 1.000 1.000 0.999 alpha 21 22 23 24 25 26 27 28 29 30 - beta 22 20 23 24 25 27 26 28 29 30 - overlap 0.987 1.000 0.985 0.985 1.000 0.996 0.996 1.000 1.000 1.000 + beta 22 20 23 24 25 26 27 28 29 30 + overlap 0.999 1.000 0.999 0.999 1.000 0.999 0.999 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 35 34 37 36 38 39 41 - overlap 1.000 0.992 0.992 1.000 1.000 1.000 1.000 0.964 0.964 0.848 + beta 31 32 33 35 34 36 37 39 38 40 + overlap 1.000 0.781 0.781 1.000 1.000 1.000 1.000 0.999 0.999 1.000 alpha 41 42 43 44 45 46 - beta 40 42 44 43 45 46 - overlap 0.848 1.000 0.992 0.992 1.000 1.000 + beta 41 42 43 44 45 46 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7526 (Exact = 0.7500) - + center of mass -------------- @@ -631,7 +630,9 @@ task dft 10.291350250706 0.000000000000 0.000000000000 0.000000000000 10.291350250706 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + itol2e modified to match energy + convergence criterion. + General Information ------------------- SCF calculation type: DFT @@ -650,21 +651,21 @@ task dft Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97 Exchange Functional 1.000 wb97 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.40 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -672,11 +673,11 @@ task dft Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - he 0.35 70 10.0 590 + he 0.35 70 9.0 590 Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -691,7 +692,7 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -702,12 +703,12 @@ task dft int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 1.00 wavefunction = open shell @@ -721,21 +722,21 @@ task dft atom coordinates gradient x y z x y z - 1 he 0.000000 0.000000 1.133836 0.000000 0.000000 0.014132 - 2 he 0.000000 0.000000 -1.133836 0.000000 0.000000 -0.014132 - + 1 he 0.000000 0.000000 1.133836 0.000000 0.000000 0.014180 + 2 he 0.000000 0.000000 -1.133836 0.000000 0.000000 -0.014180 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.30 | + | CPU | 0.01 | 1.89 | ---------------------------------------- - | WALL | 0.00 | 0.30 | + | WALL | 0.01 | 1.89 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -5.01142370 0.0D+00 0.01413 0.01413 0.00000 0.00000 4.2 +@ 0 -5.01142226 0.0D+00 0.01418 0.01418 0.00000 0.00000 8.4 @@ -744,19 +745,19 @@ task dft -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.20000 0.01413 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + 1 Stretch 1 2 1.20000 0.01418 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -768,7 +769,7 @@ task dft Symmetry analysis of basis -------------------------- - + a1g 9 a1u 0 a2g 0 @@ -779,10 +780,12 @@ task dft b2u 2 eg 10 eu 10 - + int_init: cando_txs set to always be F Caching 1-el integrals - + itol2e modified to match energy + convergence criterion. + General Information ------------------- SCF calculation type: DFT @@ -801,21 +804,21 @@ task dft Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97 Exchange Functional 1.000 wb97 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.40 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -827,7 +830,7 @@ task dft Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -842,7 +845,7 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -856,78 +859,77 @@ task dft - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - - Time after variat. SCF: 4.4 - Time prior to 1st pass: 4.4 - Local filesystem for scratch_dir + + Time after variat. SCF: 9.1 + Time prior to 1st pass: 9.1 Grid_pts file = ./he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 3153419 + Max. records in memory = 9 Max. recs in file = 506625431 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.15 26152264 - Stack Space remaining (MW): 26.21 26213900 + Heap Space remaining (MW): 0.00 58 + Stack Space remaining (MW): 26.21 26213908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0120376780 -6.83D+00 1.59D-04 2.71D-04 4.9 - 9.56D-05 1.86D-04 - d= 0,ls=0.0,diis 2 -5.0121208199 -8.31D-05 3.39D-05 5.76D-06 5.4 - 2.29D-05 3.11D-06 - d= 0,ls=0.0,diis 3 -5.0121234260 -2.61D-06 4.62D-06 8.82D-08 5.9 - 4.46D-06 1.07D-07 - d= 0,ls=0.0,diis 4 -5.0121234977 -7.17D-08 5.43D-07 9.64D-10 6.4 - 4.48D-07 1.02D-09 - d= 0,ls=0.0,diis 5 -5.0121234985 -7.98D-10 5.72D-08 6.55D-12 6.9 + d= 0,ls=0.0,diis 1 -5.0120384876 -6.83D+00 1.60D-04 2.73D-04 9.9 + 9.59D-05 1.88D-04 + d= 0,ls=0.0,diis 2 -5.0121221987 -8.37D-05 3.40D-05 5.80D-06 10.7 + 2.30D-05 3.14D-06 + d= 0,ls=0.0,diis 3 -5.0121248238 -2.63D-06 4.63D-06 8.87D-08 11.5 + 4.47D-06 1.08D-07 + d= 0,ls=0.0,diis 4 -5.0121248960 -7.22D-08 5.45D-07 9.71D-10 12.2 + 4.49D-07 1.03D-09 + d= 0,ls=0.0,diis 5 -5.0121248968 -8.04D-10 5.74D-08 6.59D-12 13.1 1.80D-08 3.01D-12 - Total DFT energy = -5.012123498484 - One electron energy = -8.761103923091 - Coulomb energy = 3.578615092386 - Exchange-Corr. energy = -1.647788823127 - Nuclear repulsion energy = 1.818154155348 + Total DFT energy = -5.012124896773 + One electron energy = -8.761392593412 + Coulomb energy = 3.578737708855 + Exchange-Corr. energy = -1.647810788491 + Nuclear repulsion energy = 1.818340776274 - Numeric. integr. density = 3.000000009737 + Numeric. integr. density = 3.000000009773 + + Total iterative time = 4.0s - Total iterative time = 2.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1g 1.0 1.0 @@ -940,41 +942,41 @@ task dft b2u 0.0 0.0 eg 0.0 0.0 eu 0.0 0.0 - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 0.999 0.998 0.999 0.998 0.977 0.977 0.999 0.940 0.940 0.998 + beta 1 2 3 4 6 5 7 9 8 10 + overlap 0.999 0.998 0.999 0.998 0.922 0.922 0.999 0.999 0.999 0.998 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 15 16 17 18 19 20 - overlap 0.999 0.999 1.000 1.000 0.787 0.787 0.999 1.000 1.000 0.753 + beta 11 12 14 13 15 16 17 18 19 21 + overlap 0.999 0.999 1.000 1.000 1.000 1.000 0.999 1.000 1.000 0.999 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 29 30 - overlap 0.753 1.000 0.892 0.892 1.000 0.750 0.750 1.000 1.000 1.000 + beta 20 22 24 23 25 26 27 28 29 30 + overlap 0.999 1.000 0.999 0.999 1.000 0.999 0.999 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 33 32 35 34 36 37 38 39 41 - overlap 1.000 0.960 0.960 1.000 1.000 1.000 1.000 0.972 0.972 0.991 + beta 31 32 33 35 34 36 37 39 38 41 + overlap 1.000 0.964 0.964 1.000 1.000 1.000 1.000 0.973 0.973 0.981 alpha 41 42 43 44 45 46 beta 40 42 44 43 45 46 - overlap 0.991 1.000 0.735 0.735 1.000 1.000 + overlap 0.981 1.000 0.979 0.979 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7525 (Exact = 0.7500) - + center of mass -------------- @@ -982,62 +984,62 @@ task dft moments of inertia (a.u.) ------------------ - 9.686586752043 0.000000000000 0.000000000000 - 0.000000000000 9.686586752043 0.000000000000 + 9.684598536134 0.000000000000 0.000000000000 + 0.000000000000 9.684598536134 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Line search: - step= 1.00 grad=-9.6D-04 hess= 2.6D-04 energy= -5.012123 mode=downhill - new step= 1.87 predicted energy= -5.012316 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + step= 1.00 grad=-9.6D-04 hess= 2.6D-04 energy= -5.012125 mode=downhill + new step= 1.85 predicted energy= -5.012314 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 1 -------- - - + + Geometry "geometry" -> "he2" ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 he 2.0000 0.00000000 0.00000000 0.56660034 - 2 he 2.0000 0.00000000 0.00000000 -0.56660034 - + 1 he 2.0000 0.00000000 0.00000000 0.56672660 + 2 he 2.0000 0.00000000 0.00000000 -0.56672660 + Atomic Mass ----------- - - he 4.002600 - - Effective nuclear repulsion energy (a.u.) 1.8679030401 + he 4.002600 + + + Effective nuclear repulsion energy (a.u.) 1.8674868892 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D4h Group number 28 Group order 16 No. of unique centers 1 - + Symmetry unique atoms - + 1 - - + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -1049,7 +1051,7 @@ task dft Symmetry analysis of basis -------------------------- - + a1g 9 a1u 0 a2g 0 @@ -1060,10 +1062,12 @@ task dft b2u 2 eg 10 eu 10 - + int_init: cando_txs set to always be F Caching 1-el integrals - + itol2e modified to match energy + convergence criterion. + General Information ------------------- SCF calculation type: DFT @@ -1082,21 +1086,21 @@ task dft Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97 Exchange Functional 1.000 wb97 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.40 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -1108,7 +1112,7 @@ task dft Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1123,7 +1127,7 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -1137,78 +1141,77 @@ task dft - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - - Time after variat. SCF: 7.2 - Time prior to 1st pass: 7.2 - Local filesystem for scratch_dir + + Time after variat. SCF: 14.0 + Time prior to 1st pass: 14.0 Grid_pts file = ./he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 3153419 + Max. records in memory = 9 Max. recs in file = 506625431 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.15 26152264 - Stack Space remaining (MW): 26.21 26213900 + Heap Space remaining (MW): 0.00 6 + Stack Space remaining (MW): 26.21 26213908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0121621008 -6.88D+00 1.58D-04 2.54D-04 7.7 - 8.83D-05 1.69D-04 - d= 0,ls=0.0,diis 2 -5.0122368191 -7.47D-05 3.36D-05 5.33D-06 8.2 - 2.14D-05 2.81D-06 - d= 0,ls=0.0,diis 3 -5.0122391998 -2.38D-06 4.57D-06 8.07D-08 8.7 - 4.22D-06 9.76D-08 - d= 0,ls=0.0,diis 4 -5.0122392653 -6.54D-08 5.34D-07 8.42D-10 9.2 - 4.18D-07 9.18D-10 - d= 0,ls=0.0,diis 5 -5.0122392660 -7.07D-10 6.04D-08 6.18D-12 9.7 - 2.01D-08 2.52D-12 + d= 0,ls=0.0,diis 1 -5.0121651554 -6.88D+00 1.56D-04 2.48D-04 15.1 + 8.73D-05 1.65D-04 + d= 0,ls=0.0,diis 2 -5.0122380653 -7.29D-05 3.32D-05 5.20D-06 15.9 + 2.12D-05 2.74D-06 + d= 0,ls=0.0,diis 3 -5.0122403883 -2.32D-06 4.52D-06 7.88D-08 16.7 + 4.16D-06 9.52D-08 + d= 0,ls=0.0,diis 4 -5.0122404521 -6.38D-08 5.27D-07 8.22D-10 17.7 + 4.12D-07 8.95D-10 + d= 0,ls=0.0,diis 5 -5.0122404528 -6.90D-10 5.96D-08 6.03D-12 18.5 + 1.99D-08 2.46D-12 - Total DFT energy = -5.012239265959 - One electron energy = -8.837622510619 - Coulomb energy = 3.611163516882 - Exchange-Corr. energy = -1.653683312286 - Nuclear repulsion energy = 1.867903040064 + Total DFT energy = -5.012240452787 + One electron energy = -8.836986110434 + Coulomb energy = 3.610892460918 + Exchange-Corr. energy = -1.653633692520 + Nuclear repulsion energy = 1.867486889248 - Numeric. integr. density = 3.000000024933 + Numeric. integr. density = 3.000000024899 + + Total iterative time = 4.5s - Total iterative time = 2.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1g 1.0 1.0 @@ -1221,7 +1224,7 @@ task dft b2u 0.0 0.0 eg 0.0 0.0 eu 0.0 0.0 - + alpha - beta orbital overlaps ----------------------------- @@ -1229,33 +1232,33 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 6 5 7 8 9 10 - overlap 0.999 0.998 0.999 0.998 0.961 0.961 0.999 0.892 0.892 0.998 + overlap 0.999 0.998 0.999 0.998 1.000 1.000 0.999 1.000 1.000 0.998 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 12 14 13 16 15 17 21 20 18 - overlap 0.999 0.999 1.000 1.000 0.855 0.855 0.999 0.876 0.876 1.000 + overlap 0.999 0.999 1.000 1.000 0.999 0.999 0.999 0.999 0.999 1.000 alpha 21 22 23 24 25 26 27 28 29 30 beta 19 22 23 24 25 27 26 28 29 30 - overlap 1.000 1.000 0.844 0.844 1.000 0.884 0.884 1.000 1.000 1.000 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 37 36 38 39 41 - overlap 1.000 0.990 0.990 1.000 1.000 1.000 1.000 0.826 0.826 0.965 + beta 31 33 32 34 35 37 36 38 39 40 + overlap 1.000 0.807 0.807 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 41 42 43 44 45 46 - beta 40 43 42 44 45 46 - overlap 0.965 1.000 1.000 1.000 1.000 1.000 + beta 41 42 43 44 45 46 + overlap 1.000 0.999 0.999 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7523 (Exact = 0.7500) - + center of mass -------------- @@ -1263,10 +1266,12 @@ task dft moments of inertia (a.u.) ------------------ - 9.177481551667 0.000000000000 0.000000000000 - 0.000000000000 9.177481551667 0.000000000000 + 9.181572227744 0.000000000000 0.000000000000 + 0.000000000000 9.181572227744 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + itol2e modified to match energy + convergence criterion. + General Information ------------------- SCF calculation type: DFT @@ -1285,21 +1290,21 @@ task dft Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97 Exchange Functional 1.000 wb97 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.40 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -1311,7 +1316,7 @@ task dft Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1326,7 +1331,7 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -1337,12 +1342,12 @@ task dft int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 1.00 wavefunction = open shell @@ -1356,21 +1361,21 @@ task dft atom coordinates gradient x y z x y z - 1 he 0.000000 0.000000 1.070719 0.000000 0.000000 -0.002526 - 2 he 0.000000 0.000000 -1.070719 0.000000 -0.000000 0.002526 - + 1 he 0.000000 0.000000 1.070958 0.000000 0.000000 -0.002448 + 2 he 0.000000 0.000000 -1.070958 0.000000 0.000000 0.002448 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.31 | + | CPU | 0.01 | 2.01 | ---------------------------------------- - | WALL | 0.00 | 0.31 | + | WALL | 0.01 | 2.01 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -5.01223927 -8.2D-04 0.00253 0.00253 0.03644 0.06312 10.3 +@ 1 -5.01224045 -8.2D-04 0.00245 0.00245 0.03630 0.06288 21.2 @@ -1379,19 +1384,19 @@ task dft -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.13320 -0.00253 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + 1 Stretch 1 2 1.13345 -0.00245 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -1403,7 +1408,7 @@ task dft Symmetry analysis of basis -------------------------- - + a1g 9 a1u 0 a2g 0 @@ -1414,10 +1419,12 @@ task dft b2u 2 eg 10 eu 10 - + int_init: cando_txs set to always be F Caching 1-el integrals - + itol2e modified to match energy + convergence criterion. + General Information ------------------- SCF calculation type: DFT @@ -1436,21 +1443,21 @@ task dft Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97 Exchange Functional 1.000 wb97 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.40 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -1462,7 +1469,7 @@ task dft Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1477,7 +1484,7 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -1491,78 +1498,77 @@ task dft - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - - Time after variat. SCF: 10.5 - Time prior to 1st pass: 10.5 - Local filesystem for scratch_dir + + Time after variat. SCF: 22.0 + Time prior to 1st pass: 22.0 Grid_pts file = ./he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 3153419 + Max. records in memory = 9 Max. recs in file = 506625431 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.15 26152264 - Stack Space remaining (MW): 26.21 26213900 + Heap Space remaining (MW): 0.00 6 + Stack Space remaining (MW): 26.21 26213908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0122496372 -6.86D+00 5.35D-05 2.93D-05 11.0 - 2.97D-05 1.91D-05 - d= 0,ls=0.0,diis 2 -5.0122581012 -8.46D-06 1.14D-05 6.02D-07 11.5 - 7.26D-06 3.22D-07 - d= 0,ls=0.0,diis 3 -5.0122583715 -2.70D-07 1.54D-06 9.17D-09 12.0 - 1.43D-06 1.10D-08 - d= 0,ls=0.0,diis 4 -5.0122583789 -7.40D-09 1.76D-07 9.23D-11 12.5 - 1.38D-07 1.00D-10 - d= 0,ls=0.0,diis 5 -5.0122583789 -7.75D-11 1.99D-08 6.90D-13 13.0 - 6.69D-09 2.82D-13 + d= 0,ls=0.0,diis 1 -5.0122502733 -6.86D+00 5.17D-05 2.74D-05 23.5 + 2.87D-05 1.79D-05 + d= 0,ls=0.0,diis 2 -5.0122581909 -7.92D-06 1.10D-05 5.63D-07 24.9 + 7.02D-06 3.01D-07 + d= 0,ls=0.0,diis 3 -5.0122584437 -2.53D-07 1.49D-06 8.58D-09 25.7 + 1.38D-06 1.03D-08 + d= 0,ls=0.0,diis 4 -5.0122584506 -6.92D-09 1.70D-07 8.63D-11 26.5 + 1.33D-07 9.39D-11 + d= 0,ls=0.0,diis 5 -5.0122584507 -7.25D-11 1.93D-08 6.46D-13 27.5 + 6.47D-09 2.64D-13 - Total DFT energy = -5.012258378936 - One electron energy = -8.812268791127 - Coulomb energy = 3.600368965053 - Exchange-Corr. energy = -1.651714105829 - Nuclear repulsion energy = 1.851355552967 + Total DFT energy = -5.012258450673 + One electron energy = -8.812461177418 + Coulomb energy = 3.600450841246 + Exchange-Corr. energy = -1.651728989053 + Nuclear repulsion energy = 1.851480874552 - Numeric. integr. density = 3.000000021623 + Numeric. integr. density = 3.000000021664 + + Total iterative time = 5.5s - Total iterative time = 2.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1g 1.0 1.0 @@ -1575,41 +1581,41 @@ task dft b2u 0.0 0.0 eg 0.0 0.0 eu 0.0 0.0 - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 9 8 10 - overlap 0.999 0.998 0.999 0.998 0.971 0.971 0.999 0.869 0.869 0.998 + beta 1 2 3 4 6 5 7 8 9 10 + overlap 0.999 0.998 0.999 0.998 0.991 0.991 0.999 0.806 0.806 0.998 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 15 16 17 18 19 20 - overlap 0.999 0.999 1.000 1.000 0.921 0.921 0.999 1.000 1.000 0.819 + beta 11 12 14 13 16 15 17 18 19 21 + overlap 0.999 0.999 1.000 1.000 0.763 0.763 0.999 1.000 1.000 0.781 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 27 26 28 29 30 - overlap 0.819 1.000 0.989 0.989 1.000 0.714 0.714 1.000 1.000 1.000 + beta 20 22 24 23 25 27 26 28 29 30 + overlap 0.781 1.000 0.727 0.727 1.000 0.807 0.807 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 37 36 39 38 40 - overlap 1.000 0.728 0.728 1.000 1.000 1.000 1.000 0.999 0.999 0.997 + beta 31 32 33 34 35 37 36 39 38 41 + overlap 1.000 0.930 0.930 1.000 1.000 1.000 1.000 0.864 0.864 0.995 alpha 41 42 43 44 45 46 - beta 41 43 42 44 45 46 - overlap 0.997 0.994 0.994 1.000 1.000 1.000 + beta 40 42 43 44 45 46 + overlap 0.995 0.997 0.997 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7524 (Exact = 0.7500) - + center of mass -------------- @@ -1617,62 +1623,62 @@ task dft moments of inertia (a.u.) ------------------ - 9.342272092952 0.000000000000 0.000000000000 - 0.000000000000 9.342272092952 0.000000000000 + 9.341007430986 0.000000000000 0.000000000000 + 0.000000000000 9.341007430986 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Line search: - step= 1.00 grad=-4.8D-05 hess= 2.9D-05 energy= -5.012258 mode=downhill + step= 1.00 grad=-4.5D-05 hess= 2.7D-05 energy= -5.012258 mode=downhill new step= 0.83 predicted energy= -5.012259 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 2 -------- - - + + Geometry "geometry" -> "he2" ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 he 2.0000 0.00000000 0.00000000 0.57078808 - 2 he 2.0000 0.00000000 0.00000000 -0.57078808 - + 1 he 2.0000 0.00000000 0.00000000 0.57078898 + 2 he 2.0000 0.00000000 0.00000000 -0.57078898 + Atomic Mass ----------- - - he 4.002600 - - Effective nuclear repulsion energy (a.u.) 1.8541986724 + he 4.002600 + + + Effective nuclear repulsion energy (a.u.) 1.8541957590 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D4h Group number 28 Group order 16 No. of unique centers 1 - + Symmetry unique atoms - + 1 - - + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -1684,7 +1690,7 @@ task dft Symmetry analysis of basis -------------------------- - + a1g 9 a1u 0 a2g 0 @@ -1695,10 +1701,12 @@ task dft b2u 2 eg 10 eu 10 - + int_init: cando_txs set to always be F Caching 1-el integrals - + itol2e modified to match energy + convergence criterion. + General Information ------------------- SCF calculation type: DFT @@ -1717,21 +1725,21 @@ task dft Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97 Exchange Functional 1.000 wb97 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.40 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -1743,7 +1751,7 @@ task dft Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1758,7 +1766,7 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -1772,76 +1780,75 @@ task dft - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - - Time after variat. SCF: 13.3 - Time prior to 1st pass: 13.3 - Local filesystem for scratch_dir + + Time after variat. SCF: 28.3 + Time prior to 1st pass: 28.3 Grid_pts file = ./he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 3153419 + Max. records in memory = 9 Max. recs in file = 506625431 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.15 26152264 - Stack Space remaining (MW): 26.21 26213900 + Heap Space remaining (MW): 0.00 58 + Stack Space remaining (MW): 26.21 26213908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0122589382 -6.87D+00 9.12D-06 8.50D-07 13.8 - 5.08D-06 5.59D-07 - d= 0,ls=0.0,diis 2 -5.0122591857 -2.48D-07 1.94D-06 1.76D-08 14.3 - 1.24D-06 9.39D-09 - d= 0,ls=0.0,diis 3 -5.0122591936 -7.90D-09 2.63D-07 2.68D-10 14.8 - 2.44D-07 3.22D-10 - d= 0,ls=0.0,diis 4 -5.0122591938 -2.16D-10 3.02D-08 2.73D-12 15.3 - 2.37D-08 2.97D-12 + d= 0,ls=0.0,diis 1 -5.0122589608 -6.87D+00 8.71D-06 7.75D-07 29.1 + 4.85D-06 5.10D-07 + d= 0,ls=0.0,diis 2 -5.0122591865 -2.26D-07 1.86D-06 1.61D-08 29.8 + 1.18D-06 8.56D-09 + d= 0,ls=0.0,diis 3 -5.0122591937 -7.20D-09 2.51D-07 2.44D-10 30.4 + 2.33D-07 2.94D-10 + d= 0,ls=0.0,diis 4 -5.0122591939 -1.97D-10 2.89D-08 2.49D-12 31.0 + 2.26D-08 2.70D-12 - Total DFT energy = -5.012259193845 - One electron energy = -8.816631985999 - Coulomb energy = 3.602226157945 - Exchange-Corr. energy = -1.652052038185 - Nuclear repulsion energy = 1.854198672393 + Total DFT energy = -5.012259193880 + One electron energy = -8.816627516820 + Coulomb energy = 3.602224248925 + Exchange-Corr. energy = -1.652051684982 + Nuclear repulsion energy = 1.854195758997 - Numeric. integr. density = 3.000000022513 + Numeric. integr. density = 3.000000022512 + + Total iterative time = 2.6s - Total iterative time = 2.0s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1g 1.0 1.0 @@ -1854,41 +1861,41 @@ task dft b2u 0.0 0.0 eg 0.0 0.0 eu 0.0 0.0 - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 9 8 10 - overlap 0.999 0.998 0.999 0.998 0.774 0.774 0.999 0.857 0.857 0.998 + beta 1 2 3 4 6 5 7 8 9 10 + overlap 0.999 0.998 0.999 0.998 0.821 0.821 0.999 0.713 0.713 0.998 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 16 15 17 18 19 20 - overlap 0.999 0.999 1.000 1.000 0.724 0.724 0.999 1.000 1.000 0.760 + beta 11 12 14 13 15 16 17 18 19 21 + overlap 0.999 0.999 1.000 1.000 0.857 0.857 0.999 1.000 1.000 0.799 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 29 30 - overlap 0.760 1.000 0.754 0.754 1.000 0.787 0.787 1.000 1.000 1.000 + beta 20 22 23 24 25 27 26 28 29 30 + overlap 0.799 1.000 0.724 0.724 1.000 0.719 0.719 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 37 36 39 38 41 - overlap 1.000 0.763 0.763 1.000 1.000 1.000 1.000 0.999 0.999 0.723 + beta 31 32 33 34 35 37 36 38 39 41 + overlap 1.000 0.718 0.718 1.000 1.000 1.000 1.000 0.915 0.915 0.997 alpha 41 42 43 44 45 46 - beta 40 43 42 44 45 46 - overlap 0.723 0.843 0.843 1.000 1.000 1.000 + beta 40 42 43 44 45 46 + overlap 0.997 0.925 0.925 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7524 (Exact = 0.7500) - + center of mass -------------- @@ -1896,10 +1903,12 @@ task dft moments of inertia (a.u.) ------------------ - 9.313644274392 0.000000000000 0.000000000000 - 0.000000000000 9.313644274392 0.000000000000 + 9.313673542451 0.000000000000 0.000000000000 + 0.000000000000 9.313673542451 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + itol2e modified to match energy + convergence criterion. + General Information ------------------- SCF calculation type: DFT @@ -1918,21 +1927,21 @@ task dft Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97 Exchange Functional 1.000 wb97 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.40 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -1944,7 +1953,7 @@ task dft Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1959,7 +1968,7 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -1970,12 +1979,12 @@ task dft int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 1.00 wavefunction = open shell @@ -1989,21 +1998,21 @@ task dft atom coordinates gradient x y z x y z - 1 he 0.000000 0.000000 1.078633 0.000000 0.000000 -0.000011 - 2 he 0.000000 0.000000 -1.078633 0.000000 0.000000 0.000011 - + 1 he 0.000000 0.000000 1.078635 0.000000 0.000000 -0.000010 + 2 he 0.000000 0.000000 -1.078635 0.000000 -0.000000 0.000010 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.32 | + | CPU | 0.00 | 1.13 | ---------------------------------------- - | WALL | 0.00 | 0.32 | + | WALL | 0.00 | 1.13 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -5.01225919 -2.0D-05 0.00001 0.00001 0.00457 0.00791 15.8 +@ 2 -5.01225919 -1.9D-05 0.00001 0.00001 0.00443 0.00768 32.5 ok ok @@ -2012,19 +2021,19 @@ task dft -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.14158 -0.00001 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -2036,7 +2045,7 @@ task dft Symmetry analysis of basis -------------------------- - + a1g 9 a1u 0 a2g 0 @@ -2047,10 +2056,12 @@ task dft b2u 2 eg 10 eu 10 - + int_init: cando_txs set to always be F Caching 1-el integrals - + itol2e modified to match energy + convergence criterion. + General Information ------------------- SCF calculation type: DFT @@ -2069,21 +2080,21 @@ task dft Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97 Exchange Functional 1.000 wb97 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.40 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -2095,7 +2106,7 @@ task dft Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2110,7 +2121,7 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -2124,72 +2135,71 @@ task dft - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - - Time after variat. SCF: 16.0 - Time prior to 1st pass: 16.0 - Local filesystem for scratch_dir + + Time after variat. SCF: 32.9 + Time prior to 1st pass: 32.9 Grid_pts file = ./he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 3153419 + Max. records in memory = 9 Max. recs in file = 506625431 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.15 26152264 - Stack Space remaining (MW): 26.21 26213900 + Heap Space remaining (MW): 0.00 58 + Stack Space remaining (MW): 26.21 26213908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0122591941 -6.87D+00 1.88D-07 3.53D-10 16.5 - 1.03D-07 2.29D-10 - d= 0,ls=0.0,diis 2 -5.0122591942 -1.02D-10 3.99D-08 7.30D-12 17.0 - 2.50D-08 3.79D-12 + d= 0,ls=0.0,diis 1 -5.0122591941 -6.87D+00 1.79D-07 3.19D-10 33.5 + 9.76D-08 2.07D-10 + d= 0,ls=0.0,diis 2 -5.0122591942 -9.27D-11 3.80D-08 6.61D-12 34.0 + 2.37D-08 3.43D-12 - Total DFT energy = -5.012259194218 - One electron energy = -8.816543578646 - Coulomb energy = 3.602188364676 - Exchange-Corr. energy = -1.652044925787 - Nuclear repulsion energy = 1.854140945539 + Total DFT energy = -5.012259194219 + One electron energy = -8.816543414605 + Coulomb energy = 3.602188295536 + Exchange-Corr. energy = -1.652044918389 + Nuclear repulsion energy = 1.854140843239 Numeric. integr. density = 3.000000022496 - Total iterative time = 1.0s + Total iterative time = 1.1s + - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1g 1.0 1.0 @@ -2202,41 +2212,41 @@ task dft b2u 0.0 0.0 eg 0.0 0.0 eu 0.0 0.0 - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 9 8 10 - overlap 0.999 0.998 0.999 0.998 0.990 0.990 0.999 0.855 0.855 0.998 + beta 1 2 3 4 6 5 7 9 8 10 + overlap 0.999 0.998 0.999 0.998 1.000 1.000 0.999 1.000 1.000 0.998 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 15 16 17 18 19 21 - overlap 0.999 0.999 1.000 1.000 0.998 0.998 0.999 1.000 1.000 0.971 + beta 11 12 14 13 16 15 17 18 19 20 + overlap 0.999 0.999 1.000 1.000 0.999 0.999 0.999 1.000 1.000 0.999 alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 23 24 25 27 26 28 29 30 - overlap 0.971 1.000 0.950 0.950 1.000 0.978 0.978 1.000 1.000 1.000 + beta 21 22 23 24 25 27 26 28 29 30 + overlap 0.999 1.000 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 33 32 34 35 37 36 39 38 41 - overlap 1.000 0.994 0.994 1.000 1.000 1.000 1.000 0.985 0.985 1.000 + beta 31 32 33 34 35 37 36 39 38 40 + overlap 1.000 0.718 0.718 1.000 1.000 1.000 1.000 0.999 0.999 1.000 alpha 41 42 43 44 45 46 - beta 40 42 43 44 45 46 + beta 41 43 42 44 45 46 overlap 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7524 (Exact = 0.7500) - + center of mass -------------- @@ -2244,62 +2254,62 @@ task dft moments of inertia (a.u.) ------------------ - 9.314224225724 0.000000000000 0.000000000000 - 0.000000000000 9.314224225724 0.000000000000 + 9.314225253530 0.000000000000 0.000000000000 + 0.000000000000 9.314225253530 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Line search: - step= 1.00 grad=-7.2D-10 hess= 3.4D-10 energy= -5.012259 mode=accept + step= 1.00 grad=-6.5D-10 hess= 3.1D-10 energy= -5.012259 mode=accept new step= 1.00 predicted energy= -5.012259 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 3 -------- - - + + Geometry "geometry" -> "he2" ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 he 2.0000 0.00000000 0.00000000 0.57080585 - 2 he 2.0000 0.00000000 0.00000000 -0.57080585 - + 1 he 2.0000 0.00000000 0.00000000 0.57080588 + 2 he 2.0000 0.00000000 0.00000000 -0.57080588 + Atomic Mass ----------- - - he 4.002600 - - Effective nuclear repulsion energy (a.u.) 1.8541409455 + he 4.002600 + + + Effective nuclear repulsion energy (a.u.) 1.8541408432 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D4h Group number 28 Group order 16 No. of unique centers 1 - + Symmetry unique atoms - + 1 - - + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -2311,7 +2321,7 @@ task dft Symmetry analysis of basis -------------------------- - + a1g 9 a1u 0 a2g 0 @@ -2322,13 +2332,15 @@ task dft b2u 2 eg 10 eu 10 - + The DFT is already converged - Total DFT energy = -5.012259194218 + Total DFT energy = -5.012259194219 + + itol2e modified to match energy + convergence criterion. - General Information ------------------- SCF calculation type: DFT @@ -2347,21 +2359,21 @@ task dft Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97 Exchange Functional 1.000 wb97 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.40 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -2373,7 +2385,7 @@ task dft Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2388,7 +2400,7 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -2399,12 +2411,12 @@ task dft int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 1.00 wavefunction = open shell @@ -2420,19 +2432,19 @@ task dft x y z x y z 1 he 0.000000 0.000000 1.078667 0.000000 0.000000 -0.000000 2 he 0.000000 0.000000 -1.078667 0.000000 0.000000 0.000000 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.31 | + | CPU | 0.00 | 1.11 | ---------------------------------------- - | WALL | 0.00 | 0.31 | + | WALL | 0.00 | 1.11 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -5.01225919 -3.7D-10 0.00000 0.00000 0.00002 0.00003 17.5 +@ 3 -5.01225919 -3.4D-10 0.00000 0.00000 0.00002 0.00003 35.6 ok ok ok ok @@ -2441,11 +2453,11 @@ task dft -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.14161 -0.00000 - + ---------------------- Optimization converged @@ -2454,7 +2466,7 @@ task dft Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -5.01225919 -3.7D-10 0.00000 0.00000 0.00002 0.00003 17.5 +@ 3 -5.01225919 -3.4D-10 0.00000 0.00000 0.00002 0.00003 35.6 ok ok ok ok @@ -2463,77 +2475,77 @@ task dft -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.14161 -0.00000 - - - + + + Geometry "geometry" -> "he2" ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 he 2.0000 0.00000000 0.00000000 0.57080585 - 2 he 2.0000 0.00000000 0.00000000 -0.57080585 - + 1 he 2.0000 0.00000000 0.00000000 0.57080588 + 2 he 2.0000 0.00000000 0.00000000 -0.57080588 + Atomic Mass ----------- - - he 4.002600 - - Effective nuclear repulsion energy (a.u.) 1.8541409455 + he 4.002600 + + + Effective nuclear repulsion energy (a.u.) 1.8541408432 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D4h Group number 28 Group order 16 No. of unique centers 1 - + Symmetry unique atoms - + 1 - - + + Final and change from initial internal coordinates -------------------------------------------------- - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.14161 -0.05839 - - Task times cpu: 17.3s wall: 17.3s - - + + Task times cpu: 35.5s wall: 35.5s + + NWChem Input Module ------------------- - - - + + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -2545,7 +2557,9 @@ task dft int_init: cando_txs set to always be F Caching 1-el integrals - + itol2e modified to match energy + convergence criterion. + General Information ------------------- SCF calculation type: DFT @@ -2564,21 +2578,21 @@ task dft Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97 Exchange Functional 1.000 wb97 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.40 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -2590,7 +2604,7 @@ task dft Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2605,7 +2619,7 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -2620,25 +2634,24 @@ task dft nmo= 23 nmo_file= 46 basis="ao basis" basis_file="ao basis" - Either an incorrect movecs file was - specified, or linear dependence has changed, + Either an incorrect movecs file was specified, or linear dependence has changed, or the basis name was changed. Loading old vectors from job with title : - + Load of old vectors failed. Forcing atomic density guess - - + + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86118342 Renormalizing density from 2.00 to 1 - + Non-variational initial energy ------------------------------ @@ -2647,31 +2660,30 @@ task dft 2-e energy = 0.000000 HOMO = -1.998921 LUMO = -0.495551 - - Time after variat. SCF: 17.6 - Time prior to 1st pass: 17.6 - Local filesystem for scratch_dir + + Time after variat. SCF: 35.8 + Time prior to 1st pass: 35.8 Grid_pts file = ./he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 3153419 + Max. records in memory = 9 Max. recs in file = 506625431 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.15 26152360 - Stack Space remaining (MW): 26.21 26214076 + Heap Space remaining (MW): 0.00 50 + Stack Space remaining (MW): 26.21 26214084 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9948984179 -1.99D+00 1.59D-03 2.65D-03 17.8 + d= 0,ls=0.0,diis 1 -1.9948984179 -1.99D+00 1.59D-03 2.65D-03 36.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9953994205 -5.01D-04 2.32D-04 4.61D-05 18.1 + d= 0,ls=0.0,diis 2 -1.9953994205 -5.01D-04 2.32D-04 4.61D-05 36.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9954103545 -1.09D-05 4.53D-06 3.38D-08 18.3 + d= 0,ls=0.0,diis 3 -1.9954103545 -1.09D-05 4.53D-06 3.38D-08 36.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9954103670 -1.25D-08 1.48D-07 1.23D-11 18.5 + d= 0,ls=0.0,diis 4 -1.9954103670 -1.25D-08 1.48D-07 1.23D-11 36.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9954103670 -3.90D-12 2.81D-09 1.01D-14 18.7 + d= 0,ls=0.0,diis 5 -1.9954103670 -3.89D-12 2.81D-09 1.01D-14 36.6 0.00D+00 0.00D+00 @@ -2683,7 +2695,7 @@ task dft Numeric. integr. density = 1.000000000000 - Total iterative time = 1.1s + Total iterative time = 0.8s @@ -2692,37 +2704,37 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 4 6 11 8 7 10 - overlap 0.977 0.984 0.721 0.720 0.677 0.978 0.741 0.907 0.648 0.778 + beta 1 2 3 5 4 6 7 9 9 8 + overlap 1.000 0.961 0.801 0.653 0.780 0.961 0.784 0.730 0.615 0.871 alpha 11 12 13 14 15 16 17 18 19 20 - beta 7 12 13 14 15 16 17 18 19 20 - overlap 0.590 0.988 0.727 0.719 0.996 0.723 0.695 0.793 0.752 0.649 + beta 11 14 13 12 15 20 16 19 20 17 + overlap 0.765 0.860 0.924 0.843 1.000 0.697 0.770 0.724 0.670 0.861 alpha 21 22 23 beta 23 21 22 - overlap 0.978 0.741 0.723 + overlap 0.874 0.938 0.936 -------------------------- Expectation value of S2: -------------------------- = 0.7500 (Exact = 0.7500) - - Task times cpu: 1.2s wall: 1.2s - - + + Task times cpu: 1.0s wall: 1.0s + + NWChem Input Module ------------------- - - - + + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -2734,7 +2746,9 @@ task dft int_init: cando_txs set to always be F Caching 1-el integrals - + itol2e modified to match energy + convergence criterion. + General Information ------------------- SCF calculation type: DFT @@ -2753,21 +2767,21 @@ task dft Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97 Exchange Functional 1.000 wb97 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.40 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -2779,7 +2793,7 @@ task dft Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2794,7 +2808,7 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -2808,46 +2822,45 @@ task dft - Time after variat. SCF: 18.8 - Time prior to 1st pass: 18.8 - Local filesystem for scratch_dir + Time after variat. SCF: 36.8 + Time prior to 1st pass: 36.8 Grid_pts file = ./he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 3153419 + Max. records in memory = 9 Max. recs in file = 506625431 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.15 26152360 - Stack Space remaining (MW): 26.21 26214076 + Heap Space remaining (MW): 0.00 50 + Stack Space remaining (MW): 26.21 26214084 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8591406173 -2.86D+00 8.13D-03 1.67D-01 19.1 - 1.09D-03 4.28D-03 - d= 0,ls=0.0,diis 2 -2.8987073243 -3.96D-02 1.84D-03 2.53D-03 19.4 - 1.40D-03 7.11D-03 - d= 0,ls=0.0,diis 3 -2.9017532697 -3.05D-03 7.05D-04 4.47D-04 19.6 - 4.71D-04 2.03D-04 - d= 0,ls=0.0,diis 4 -2.9020678872 -3.15D-04 9.10D-05 3.03D-06 19.9 - 1.03D-04 5.51D-06 - d= 0,ls=0.0,diis 5 -2.9020740727 -6.19D-06 8.27D-06 3.03D-08 20.2 - 1.04D-05 4.19D-08 - d= 0,ls=0.0,diis 6 -2.9020741145 -4.17D-08 6.39D-07 3.52D-10 20.4 - 1.43D-06 3.77D-10 - d= 0,ls=0.0,diis 7 -2.9020741148 -3.09D-10 6.28D-09 5.06D-14 20.7 - 7.48D-09 4.97D-14 + d= 0,ls=0.0,diis 1 -2.7893473813 -2.79D+00 1.05D-02 2.87D-01 37.0 + 1.16D-02 2.70D-01 + d= 0,ls=0.0,diis 2 -2.9007814018 -1.11D-01 7.82D-04 6.06D-03 37.2 + 9.02D-04 6.68D-03 + d= 0,ls=0.0,diis 3 -2.9020556739 -1.27D-03 1.69D-04 4.03D-05 37.4 + 2.67D-04 6.55D-05 + d= 0,ls=0.0,diis 4 -2.9020739405 -1.83D-05 1.05D-05 2.22D-07 37.6 + 1.40D-05 1.10D-07 + d= 0,ls=0.0,diis 5 -2.9020741025 -1.62D-07 3.52D-06 6.99D-09 37.8 + 4.59D-06 1.27D-08 + d= 0,ls=0.0,diis 6 -2.9020741147 -1.22D-08 3.51D-07 3.60D-11 38.0 + 2.79D-07 1.93D-11 + d= 0,ls=0.0,diis 7 -2.9020741148 -3.45D-11 6.72D-09 1.13D-14 38.2 + 3.73D-09 1.32D-14 Total DFT energy = -2.902074114773 - One electron energy = -3.875504964441 - Coulomb energy = 2.031123690015 - Exchange-Corr. energy = -1.057692840348 + One electron energy = -3.875505079040 + Coulomb energy = 2.031123911739 + Exchange-Corr. energy = -1.057692947472 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999999975 - Total iterative time = 1.9s + Total iterative time = 1.4s @@ -2856,57 +2869,63 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 9 10 9 8 - overlap 1.000 1.000 0.812 0.904 0.717 1.000 0.725 0.683 0.663 0.723 + beta 1 2 4 3 5 6 11 7 10 8 + overlap 1.000 1.000 0.887 0.738 0.828 1.000 0.673 0.639 0.630 0.622 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 14 13 12 15 17 16 18 20 19 - overlap 0.588 0.937 0.948 0.958 1.000 0.939 0.951 0.909 0.765 0.808 + beta 9 14 14 12 15 20 16 17 18 19 + overlap 0.737 0.739 0.647 0.696 1.000 0.674 0.870 0.736 0.898 0.740 alpha 21 22 23 - beta 23 22 21 - overlap 0.723 0.799 0.881 + beta 21 22 23 + overlap 0.845 0.899 0.792 -------------------------- Expectation value of S2: -------------------------- = 0.0000 (Exact = 0.0000) - - Task times cpu: 2.0s wall: 2.0s - - + + Task times cpu: 1.6s wall: 1.6s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +heap block 'gridpts', handle 95, address 0x7fde97400f98: + type of elements: double precision + number of elements: 33554432 + address of client space: 0x7fde97401000 + index for client space: 17573687164573 + total number of bytes: 268435568 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 0 0 - maximum number of blocks 23 62 - current total bytes 0 0 - maximum total bytes 499496 22512584 - maximum total K-bytes 500 22513 - maximum total M-bytes 1 23 - - + current number of blocks 1 0 + maximum number of blocks 24 57 + current total bytes 268435568 0 + maximum total bytes 269328408 22512552 + maximum total K-bytes 269329 22513 + maximum total M-bytes 270 23 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, @@ -2932,28 +2951,27 @@ MA usage statistics: "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 - + AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, - N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, - J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, - A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, - S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, - V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, - J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, - A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, - D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, - A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, - M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, - J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, - J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, - M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, - J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, - R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, - K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, + A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, + O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, + Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, + T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, + G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, + K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, + T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, + E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, + R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 20.8s wall: 20.8s + Total times cpu: 38.3s wall: 38.3s diff --git a/QA/tests/dft_hyperf_zno6bq/dft_hyperf_zno6bq.nw b/QA/tests/dft_hyperf_zno6bq/dft_hyperf_zno6bq.nw index 557f2b1359..cde540fe94 100644 --- a/QA/tests/dft_hyperf_zno6bq/dft_hyperf_zno6bq.nw +++ b/QA/tests/dft_hyperf_zno6bq/dft_hyperf_zno6bq.nw @@ -2,54 +2,37 @@ echo start dft_zorahyperf_zno6bq title dft_zorahyperf_zno6bq -charge -10 + geometry -#symmetry c4 +symmetry c4 zn 0. 0. 0. O 2. 0. 0 -O1 -2. 0. 0 +O -2. 0. 0 O 0. 2. 0. -O1 0. -2. 0. +O 0. -2. 0. O 0. 0. 2.1 -O1 0. 0. -2.1 -bq_zn 4. 0. 0. charge 1d-20 -bq_zn -4. 0. 0. charge 1d-20 -bq_zn 0. 4. 0. charge 1d-20 -bq_zn 0. -4. 0. charge 1d-20 -bq_zn 0. 0. -4.2 charge 1d-20 -bq_zn 0. 0. 4.2 charge 1d-20 +O 0. 0. -2.1 +bqZn 4. 0. 0. charge 1d-20 +bqZn -4. 0. 0. charge 1d-20 +bqZn 0. 4. 0. charge 1d-20 +bqZn 0. -4. 0. charge 1d-20 +bqZn 0. 0. -4.2 charge 1d-20 +bqZn 0. 0. 4.2 charge 1d-20 end - -basis bse spherical -zn library stuttgart_rsc_1997 -O library def2-svp +charge -10 +BASIS "ao basis" spherical +* library def2-svp end - -ecp bse -zn library stuttgart_rsc_1997 -bq_zn nelec 10 -bq_zn ul -2 1.000000000 0.000000000 -bq_zn S -2 34.150000000 399.987282000 -2 14.590000000 85.485655000 -bq_zn P -2 39.780000000 277.148960000 -2 14.950000000 69.052205000 -bq_zn D -2 43.800000000 -34.149349000 -2 14.980000000 -3.291831000 -end - - +set tolguess 1d-3 +charge 0 dft direct mult 3 xc pbe0 - grid fine + grid xfine + tolerances tight convergence energy 1d-8 lshift 0. - maxiter 99 -end + end task dft set dft:no_prune t relativistic diff --git a/QA/tests/dft_hyperf_zno6bq/dft_hyperf_zno6bq.out b/QA/tests/dft_hyperf_zno6bq/dft_hyperf_zno6bq.out index 4b1ada1cd6..1730c63e42 100644 --- a/QA/tests/dft_hyperf_zno6bq/dft_hyperf_zno6bq.out +++ b/QA/tests/dft_hyperf_zno6bq/dft_hyperf_zno6bq.out @@ -1,4 +1,4 @@ - argument 1 = dft_hyperf_zno6bq.nw + argument 1 = /home/edo/park/nwchem/QA/tests/dft_hyperf_zno6bq/dft_hyperf_zno6bq.nw @@ -7,54 +7,38 @@ echo start dft_zorahyperf_zno6bq title dft_zorahyperf_zno6bq -charge -10 + +start zno_g geometry -#symmetry c4 +symmetry c4 zn 0. 0. 0. O 2. 0. 0 -O1 -2. 0. 0 +O -2. 0. 0 O 0. 2. 0. -O1 0. -2. 0. +O 0. -2. 0. O 0. 0. 2.1 -O1 0. 0. -2.1 -bq_zn 4. 0. 0. charge 1d-20 -bq_zn -4. 0. 0. charge 1d-20 -bq_zn 0. 4. 0. charge 1d-20 -bq_zn 0. -4. 0. charge 1d-20 -bq_zn 0. 0. -4.2 charge 1d-20 -bq_zn 0. 0. 4.2 charge 1d-20 +O 0. 0. -2.1 +bqZn 4. 0. 0. charge 1d-20 +bqZn -4. 0. 0. charge 1d-20 +bqZn 0. 4. 0. charge 1d-20 +bqZn 0. -4. 0. charge 1d-20 +bqZn 0. 0. -4.2 charge 1d-20 +bqZn 0. 0. 4.2 charge 1d-20 end - -basis bse spherical -zn library stuttgart_rsc_1997 -O library def2-svp +charge -10 +BASIS "ao basis" spherical +* library def2-svp end - -ecp bse -zn library stuttgart_rsc_1997 -bq_zn nelec 10 -bq_zn ul -2 1.000000000 0.000000000 -bq_zn S -2 34.150000000 399.987282000 -2 14.590000000 85.485655000 -bq_zn P -2 39.780000000 277.148960000 -2 14.950000000 69.052205000 -bq_zn D -2 43.800000000 -34.149349000 -2 14.980000000 -3.291831000 -end - - +set tolguess 1d-3 +charge 0 dft direct mult 3 xc pbe0 - grid fine + grid xfine + tolerances tight convergence energy 1d-8 lshift 0. - maxiter 99 -end + end task dft set dft:no_prune t relativistic @@ -76,15 +60,15 @@ task dft property - Northwest Computational Chemistry Package (NWChem) 7.3.1 - -------------------------------------------------------- + Northwest Computational Chemistry Package (NWChem) 6.6 + ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2025 + Copyright (c) 1994-2015 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -109,21 +93,20 @@ task dft property Job information --------------- - hostname = s1.emsl.pnl.gov - program = /opt/nwchem/bin/nwchem - date = Fri Jan 2 16:30:51 2026 + hostname = lagrange + program = /home/edo/park/nwchem/bin/LINUX64/nwchem + date = Thu Mar 2 18:12:34 2017 - compiled = Sat_Dec_27_08:50:25_2025 - source = /nwchem - nwchem branch = 7.3.1 - nwchem revision = v7.2.0-beta1-1766-g4550398086 - ga revision = 5.9.2 - use scalapack = T - input = dft_hyperf_zno6bq.nw - prefix = dft_zorahyperf_zno6bq. - data base = ./dft_zorahyperf_zno6bq.db + compiled = Thu_Mar_02_17:36:56_2017 + source = /home/edo/park/nwchem + nwchem branch = Development + nwchem revision = 28610 + ga revision = 10742 + input = /home/edo/park/nwchem/QA/tests/dft_hyperf_zno6bq/dft_hyperf_zno6bq.nw + prefix = zno_g. + data base = ./zno_g.db status = startup - nproc = 35 + nproc = 3 time left = -1s @@ -131,10 +114,10 @@ task dft property Memory information ------------------ - heap = 142686106 doubles = 1088.6 Mbytes - stack = 142686107 doubles = 1088.6 Mbytes - global = 81534919 doubles = 622.1 Mbytes (distinct from heap & stack) - total = 366907132 doubles = 2799.3 Mbytes + heap = 13107198 doubles = 100.0 Mbytes + stack = 13107195 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428793 doubles = 400.0 Mbytes verify = yes hardfail = no @@ -143,7 +126,7 @@ task dft property --------------------- 0 permanent = . - 0 scratch = /big_scratch + 0 scratch = . @@ -158,14 +141,14 @@ task dft property Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - C1 symmetry detected + Turning off AUTOSYM since + SYMMETRY directive was detected! + ------ auto-z ------ Looking for out-of-plane bends - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 Geometry "geometry" -> "" @@ -177,24 +160,23 @@ task dft property ---- ---------------- ---------- -------------- -------------- -------------- 1 zn 30.0000 0.00000000 0.00000000 0.00000000 2 O 8.0000 2.00000000 0.00000000 0.00000000 - 3 O1 8.0000 -2.00000000 0.00000000 0.00000000 - 4 O 8.0000 0.00000000 0.00000000 -2.00000000 - 5 O1 8.0000 0.00000000 0.00000000 2.00000000 - 6 O 8.0000 0.00000000 2.10000000 0.00000000 - 7 O1 8.0000 0.00000000 -2.10000000 0.00000000 - 8 bq_zn 0.0000 4.00000000 0.00000000 0.00000000 - 9 bq_zn 0.0000 -4.00000000 0.00000000 0.00000000 - 10 bq_zn 0.0000 0.00000000 0.00000000 -4.00000000 - 11 bq_zn 0.0000 0.00000000 0.00000000 4.00000000 - 12 bq_zn 0.0000 0.00000000 -4.20000000 0.00000000 - 13 bq_zn 0.0000 0.00000000 4.20000000 0.00000000 + 3 O 8.0000 -2.00000000 0.00000000 0.00000000 + 4 O 8.0000 0.00000000 2.00000000 0.00000000 + 5 O 8.0000 0.00000000 -2.00000000 0.00000000 + 6 O 8.0000 0.00000000 0.00000000 2.10000000 + 7 O 8.0000 0.00000000 0.00000000 -2.10000000 + 8 bqZn 0.0000 4.00000000 0.00000000 0.00000000 + 9 bqZn 0.0000 -4.00000000 0.00000000 0.00000000 + 10 bqZn 0.0000 0.00000000 4.00000000 0.00000000 + 11 bqZn 0.0000 0.00000000 -4.00000000 0.00000000 + 12 bqZn 0.0000 0.00000000 0.00000000 -4.20000000 + 13 bqZn 0.0000 0.00000000 0.00000000 4.20000000 Atomic Mass ----------- zn 63.929100 O 15.994910 - O1 15.994910 Effective nuclear repulsion energy (a.u.) 541.2800173786 @@ -205,6 +187,18 @@ task dft property ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 + Symmetry information + -------------------- + + Group name C4 + Group number 6 + Group order 4 + No. of unique centers 7 + + Symmetry unique atoms + + 1 2 6 7 8 12 13 + Z-matrix (autoz) @@ -294,17 +288,17 @@ task dft property geometry zn 0.00000000 0.00000000 0.00000000 O 2.00000000 0.00000000 0.00000000 - O1 -2.00000000 0.00000000 0.00000000 - O 0.00000000 0.00000000 -2.00000000 - O1 0.00000000 0.00000000 2.00000000 - O 0.00000000 2.10000000 0.00000000 - O1 0.00000000 -2.10000000 0.00000000 - bq_zn 4.00000000 0.00000000 0.00000000 - bq_zn -4.00000000 0.00000000 0.00000000 - bq_zn 0.00000000 0.00000000 -4.00000000 - bq_zn 0.00000000 0.00000000 4.00000000 - bq_zn 0.00000000 -4.20000000 0.00000000 - bq_zn 0.00000000 4.20000000 0.00000000 + O -2.00000000 0.00000000 0.00000000 + O 0.00000000 2.00000000 0.00000000 + O 0.00000000 -2.00000000 0.00000000 + O 0.00000000 0.00000000 2.10000000 + O 0.00000000 0.00000000 -2.10000000 + bqZn 4.00000000 0.00000000 0.00000000 + bqZn -4.00000000 0.00000000 0.00000000 + bqZn 0.00000000 4.00000000 0.00000000 + bqZn 0.00000000 -4.00000000 0.00000000 + bqZn 0.00000000 0.00000000 -4.20000000 + bqZn 0.00000000 0.00000000 4.20000000 ============================================================================== internuclear distances @@ -312,15 +306,15 @@ task dft property center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 O | 1 zn | 3.77945 | 2.00000 - 3 O1 | 1 zn | 3.77945 | 2.00000 + 3 O | 1 zn | 3.77945 | 2.00000 4 O | 1 zn | 3.77945 | 2.00000 - 5 O1 | 1 zn | 3.77945 | 2.00000 - 8 bq_zn | 2 O | 3.77945 | 2.00000 - 9 bq_zn | 3 O1 | 3.77945 | 2.00000 - 10 bq_zn | 4 O | 3.77945 | 2.00000 - 11 bq_zn | 5 O1 | 3.77945 | 2.00000 - 12 bq_zn | 7 O1 | 3.96842 | 2.10000 - 13 bq_zn | 6 O | 3.96842 | 2.10000 + 5 O | 1 zn | 3.77945 | 2.00000 + 8 bqZn | 2 O | 3.77945 | 2.00000 + 9 bqZn | 3 O | 3.77945 | 2.00000 + 10 bqZn | 4 O | 3.77945 | 2.00000 + 11 bqZn | 5 O | 3.77945 | 2.00000 + 12 bqZn | 7 O | 3.96842 | 2.10000 + 13 bqZn | 6 O | 3.96842 | 2.10000 ------------------------------------------------------------------------------ number of included internuclear distances: 10 ============================================================================== @@ -332,66 +326,84 @@ task dft property ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ - 2 O | 1 zn | 3 O1 | 180.00 + 2 O | 1 zn | 3 O | 180.00 2 O | 1 zn | 4 O | 90.00 - 2 O | 1 zn | 5 O1 | 90.00 - 3 O1 | 1 zn | 4 O | 90.00 - 3 O1 | 1 zn | 5 O1 | 90.00 - 4 O | 1 zn | 5 O1 | 180.00 - 1 zn | 2 O | 8 bq_zn | 180.00 - 1 zn | 3 O1 | 9 bq_zn | 180.00 - 1 zn | 4 O | 10 bq_zn | 180.00 - 1 zn | 5 O1 | 11 bq_zn | 180.00 + 2 O | 1 zn | 5 O | 90.00 + 3 O | 1 zn | 4 O | 90.00 + 3 O | 1 zn | 5 O | 90.00 + 4 O | 1 zn | 5 O | 180.00 + 1 zn | 2 O | 8 bqZn | 180.00 + 1 zn | 3 O | 9 bqZn | 180.00 + 1 zn | 4 O | 10 bqZn | 180.00 + 1 zn | 5 O | 11 bqZn | 180.00 ------------------------------------------------------------------------------ number of included internuclear angles: 10 ============================================================================== - library name resolved from: environment - library file name is: - - new library /opt/nwchem/share///libraries.bse/ - Basis "ao basis" -> "" (spherical) + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * def2-svp on all atoms + + + + NWChem DFT Module + ----------------- + + + dft_zorahyperf_zno6bq + + + Basis "ao basis" -> "ao basis" (spherical) ----- zn (Zinc) --------- Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 3.03241270E+01 0.219143 - 1 S 1.63166820E+01 -0.232556 - 1 S 1.14081480E+01 -0.954685 + 1 S 8.20007116E+04 0.001421 + 1 S 1.23124718E+04 0.010891 + 1 S 2.80139442E+03 0.054057 + 1 S 7.90994243E+02 0.188475 + 1 S 2.57565511E+02 0.383465 + 1 S 8.88149334E+01 0.297238 - 2 S 2.56949200E+00 1.000000 + 2 S 1.71863537E+02 -0.110518 + 2 S 2.03025348E+01 0.646077 + 2 S 8.34641231E+00 0.442201 - 3 S 1.06259500E+00 1.000000 + 3 S 1.48475369E+01 -0.227053 + 3 S 2.44950295E+00 0.724332 + 3 S 9.98458218E-01 0.448365 - 4 S 1.51553000E-01 1.000000 + 4 S 1.18913079E-01 1.000000 - 5 S 5.27470000E-02 1.000000 + 5 S 4.22974288E-02 1.000000 - 6 S 1.00000000E-02 1.000000 + 6 P 1.07151854E+03 0.009277 + 6 P 2.52697122E+02 0.069541 + 6 P 8.01008291E+01 0.271568 + 6 P 2.89033932E+01 0.534014 + 6 P 1.07688999E+01 0.345013 - 7 P 1.11824980E+02 0.023277 - 7 P 1.91319100E+01 -1.009539 + 7 P 5.64462125E+00 0.341296 + 7 P 2.16782913E+00 0.563905 + 7 P 8.05408983E-01 0.236761 - 8 P 5.46883800E+00 0.320151 - 8 P 2.50567500E+00 0.718085 + 8 P 1.62455000E-01 1.000000 - 9 P 9.41868000E-01 1.000000 + 9 D 5.60889392E+01 0.029589 + 9 D 1.57519089E+01 0.158726 + 9 D 5.31158124E+00 0.379762 + 9 D 1.77379049E+00 0.468990 - 10 P 1.71131000E-01 1.000000 + 10 D 5.19755837E-01 1.000000 - 11 P 4.99860000E-02 1.000000 - - 12 D 4.46456290E+01 0.047249 - 12 D 1.34383770E+01 0.218926 - 12 D 4.68200000E+00 0.452512 - 12 D 1.60321100E+00 0.518576 - - 13 D 4.82766000E-01 1.000000 - - 14 D 1.10000000E-01 1.000000 + 11 F 2.61400000E+00 1.000000 O (Oxygen) ---------- @@ -417,80 +429,32 @@ task dft property - Summary of "ao basis" -> "" (spherical) + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - zn stuttgart rsc 1997 14 36 6s5p3d + zn def2-svp 11 31 5s3p2d1f O def2-svp 6 14 3s2p1d - library name resolved from: environment - library file name is: - - new library /opt/nwchem/share///libraries.bse/ - - **** WARNING Zero Coefficient **** on atom " zn" - angular momentum value:-1 standard basis set name: "stuttgart rsc 1997" - input line that generated warning: - 856: 2 1.000000000 0.000000000 - - Local ECP potential is zero and ignored - - - **** WARNING Zero Coefficient **** on atom " bq_zn" - angular momentum value:-1 standard basis set name: "user specified" - input line that generated warning: - 32: 2 1.000000000 0.000000000 - - Local ECP potential is zero and ignored - - ECP "ecp basis" -> "" (cartesian) - ----- - zn (Zinc) Replaces 10 electrons - ---------------------------------- - Channel R-exponent Exponent Coefficients - ------------ --------------------------------------------------------- - 1 U-s Both 2.00 34.150000 399.987282 - 1 U-s Both 2.00 14.590000 85.485655 - - 2 U-p Both 2.00 39.780000 277.148960 - 2 U-p Both 2.00 14.950000 69.052205 - - 3 U-d Both 2.00 43.800000 -34.149349 - 3 U-d Both 2.00 14.980000 -3.291831 - - bq_zn - ----- - Channel R-exponent Exponent Coefficients - ------------ --------------------------------------------------------- - 1 U-s Both 2.00 34.150000 399.987282 - 1 U-s Both 2.00 14.590000 85.485655 - - 2 U-p Both 2.00 39.780000 277.148960 - 2 U-p Both 2.00 14.950000 69.052205 - - 3 U-d Both 2.00 43.800000 -34.149349 - 3 U-d Both 2.00 14.980000 -3.291831 - - - NWChem DFT Module - ----------------- - - - dft_zorahyperf_zno6bq - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - zn stuttgart rsc 1997 14 36 6s5p3d + zn def2-svp 11 31 5s3p2d1f O def2-svp 6 14 3s2p1d + Symmetry analysis of basis + -------------------------- + + a 37 + b 24 + e+ 27 + e- 27 + Caching 1-el integrals itol2e modified to match energy convergence criterion. @@ -502,16 +466,16 @@ task dft property SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 13 - No. of electrons : 18 - Alpha electrons : 10 - Beta electrons : 8 - Charge : -10 + No. of electrons : 78 + Alpha electrons : 40 + Beta electrons : 38 + Charge : 0 Spin multiplicity: 3 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 99 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 This is a Direct SCF calculation. - AO basis - number of functions: 120 - number of shells: 50 + AO basis - number of functions: 115 + number of shells: 47 Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -526,17 +490,16 @@ task dft property Grid Information ---------------- - Grid used for XC integration: fine + Grid used for XC integration: xfine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - zn 1.35 140 16.0 974 - O 0.60 70 10.0 590 - O1 0.60 70 10.0 590 - bq_zn 0.00 0 0.0 0 + zn 1.35 160 8.0 1454 + O 0.60 100 10.0 1454 + bqZn 0.00 0 0.0 0 Grid pruning is: on - Number of quadrature shells: 560 + Number of quadrature shells: 460 Spatial weights used: Erf1 Convergence Information @@ -551,7 +514,7 @@ task dft property Damping( 0%) Levelshifting(0.0) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 99 iters 99 iters + dE off: 2 iters 30 iters 30 iters Screening Tolerance Information @@ -566,2295 +529,2252 @@ task dft property Superposition of Atomic Density Guess ------------------------------------- - Sum of atomic energies: -693.02059545 - - Renormalizing density from 68.00 to 18 + Sum of atomic energies: -2225.70840314 Non-variational initial energy ------------------------------ - Total energy = -423.552135 - 1-e energy = -347.455156 - 2-e energy = 53.990162 - HOMO = -20.650717 - LUMO = -20.644858 + Total energy = -2223.783750 + 1-e energy = -4184.444935 + 2-e energy = 1419.381168 + HOMO = -0.374998 + LUMO = -0.365681 - Time after variat. SCF: 0.8 - Time prior to 1st pass: 0.8 + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a 2 b 3 e+ 4 e- + + Orbital symmetries: + + 1 a 2 a 3 a 4 e+ 5 e+ + 6 b 7 a 8 e+ 9 e+ 10 a + 11 a 12 a 13 e+ 14 e+ 15 a + 16 a 17 e+ 18 e+ 19 b 20 a + 21 a 22 b 23 a 24 b 25 e+ + 26 e+ 27 a 28 e+ 29 e+ 30 a + 31 b 32 e+ 33 e+ 34 b 35 e+ + 36 e+ 37 e+ 38 e+ 39 a 40 e+ + 41 e+ 42 a 43 a 44 b 45 a + 46 a 47 e+ 48 e+ 49 a 50 b + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a 2 b 3 e+ 4 e- + + Orbital symmetries: + + 1 a 2 a 3 a 4 e+ 5 e+ + 6 b 7 a 8 e+ 9 e+ 10 a + 11 a 12 a 13 e+ 14 e+ 15 a + 16 a 17 e+ 18 e+ 19 b 20 a + 21 a 22 b 23 a 24 b 25 e+ + 26 e+ 27 a 28 e+ 29 e+ 30 a + 31 b 32 e+ 33 e+ 34 b 35 e+ + 36 e+ 37 e+ 38 e+ 39 a 40 e+ + 41 e+ 42 a 43 a 44 b 45 a + 46 a 47 e+ 48 e+ 49 a 50 b + + Time after variat. SCF: 0.5 + Time prior to 1st pass: 0.5 - Grid_pts file = /big_scratch/dft_zorahyperf_zno6bq.gridpts.00 + Grid_pts file = ./zno_g.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 28950016 + Max. records in memory = 81 Max. recs in file = 523993 + Resetting Diis Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 85.61 85609410 - Stack Space remaining (MW): 142.68 142684636 + Heap Space remaining (MW): 12.08 12084590 + Stack Space remaining (MW): 13.11 13105756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -664.9509085255 -5.35D+02 2.02D-03 2.90D+00 1.0 - 2.22D-03 2.68D+00 - d= 0,ls=0.0,diis 2 -665.0844292185 -1.34D-01 4.98D-05 5.28D-04 1.2 - 4.86D-05 5.00D-04 - d= 0,ls=0.0,diis 3 -665.0844984074 -6.92D-05 4.31D-06 3.43D-06 1.5 - 5.57D-06 4.68D-06 - d= 0,ls=0.0,diis 4 -665.0844992949 -8.88D-07 2.89D-07 1.37D-08 1.7 - 3.48D-07 1.97D-08 - d= 0,ls=0.0,diis 5 -665.0844992981 -3.20D-09 2.38D-09 1.05D-12 2.0 - 1.90D-09 8.46D-13 + d= 0,ls=0.0,diis 1 -2228.1103916331 -2.77D+03 1.27D-02 2.30D-01 1.5 + 6.63D-03 1.94D-01 + d= 0,ls=0.0,diis 2 -2227.4797995765 6.31D-01 2.23D-02 1.17D+00 2.5 + 1.96D-02 1.76D+00 + Warning: spatial symmetry breaking: beta = 1.01D-01 + d= 0,ls=0.0,diis 3 -2216.7660737304 1.07D+01 2.22D-02 1.50D+01 3.5 + 1.42D-02 1.13D+01 + d= 0,ls=0.0,diis 4 -2228.1790742722 -1.14D+01 4.20D-03 9.15D-01 4.5 + 1.02D-02 8.97D-01 + d= 0,ls=0.0,diis 5 -2227.8144358422 3.65D-01 2.34D-03 1.53D+00 5.5 + 1.90D-03 8.89D-01 + d= 0,ls=0.0,diis 6 -2228.1412690061 -3.27D-01 8.95D-04 5.95D-01 6.5 + 1.27D-03 4.37D-01 + d= 0,ls=0.0,diis 7 -2228.2788189617 -1.38D-01 8.94D-04 3.24D-01 7.5 + 4.04D-03 2.71D-01 + d= 0,ls=0.0,diis 8 -2228.4723439608 -1.94D-01 3.21D-04 6.40D-03 8.4 + 1.10D-03 7.15D-03 + d= 0,ls=0.0,diis 9 -2228.4775213615 -5.18D-03 1.44D-04 1.18D-03 9.4 + 4.01D-04 1.48D-03 + d= 0,ls=0.0,diis 10 -2228.4782591883 -7.38D-04 9.50D-05 8.71D-04 10.4 + 3.40D-04 8.44D-04 + d= 0,ls=0.0,diis 11 -2228.4789176536 -6.58D-04 3.90D-05 8.60D-05 11.4 + 2.85D-04 8.60D-05 + d= 0,ls=0.0,diis 12 -2228.4790670927 -1.49D-04 1.40D-05 4.44D-05 12.4 + 1.23D-04 4.80D-05 + d= 0,ls=0.0,diis 13 -2228.4790848216 -1.77D-05 7.05D-06 6.99D-05 13.4 + 5.42D-05 7.88D-05 + d= 0,ls=0.0,diis 14 -2228.4791075673 -2.27D-05 3.70D-05 4.07D-05 14.4 + 1.86D-04 4.09D-05 + d= 0,ls=0.0,diis 15 -2228.4791500838 -4.25D-05 1.11D-05 6.05D-06 15.4 + 4.27D-05 5.17D-06 + d= 0,ls=0.0,diis 16 -2228.4791538495 -3.77D-06 3.39D-06 2.67D-07 16.4 + 5.60D-06 2.26D-07 + d= 0,ls=0.0,diis 17 -2228.4791539932 -1.44D-07 3.45D-06 1.14D-08 17.4 + 1.49D-06 8.20D-09 + d= 0,ls=0.0,diis 18 -2228.4791540198 -2.66D-08 3.83D-06 5.02D-09 18.4 + 2.39D-07 1.93D-09 + d= 0,ls=0.0,diis 19 -2228.4791539982 2.16D-08 1.43D-06 1.96D-09 19.3 + 3.91D-07 1.37D-09 + d= 0,ls=0.0,diis 20 -2228.4791539974 8.72D-10 2.47D-08 4.78D-12 20.3 + 6.35D-08 6.07D-12 - Total DFT energy = -665.084499298096 - One electron energy = -612.626964337784 - Coulomb energy = 112.586266148795 - Exchange-Corr. energy = -34.956660097618 - Nuclear repulsion energy = -130.087141011489 + Total DFT energy = -2228.479153997371 + One electron energy = -4179.396094474419 + Coulomb energy = 1530.612775923922 + Exchange-Corr. energy = -120.975852825453 + Nuclear repulsion energy = 541.280017378578 - Numeric. integr. density = 18.000000108707 + Numeric. integr. density = 78.000000037305 - Total iterative time = 1.2s + Total iterative time = 19.8s + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a 16.0 15.0 + b 6.0 7.0 + e+ 18.0 16.0 + e- 0.0 0.0 + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-2.664165D+01 - MO Center= -8.4D-12, -1.1D-13, -9.1D-05, r^2= 4.0D+00 + Vector 1 Occ=1.000000D+00 E=-3.477035D+02 Symmetry=a + MO Center= -7.4D-22, 4.5D-22, -4.8D-13, r^2= 9.8D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.702153 4 O s 79 0.702121 5 O s + 1 0.995303 1 Zn s - Vector 2 Occ=1.000000D+00 E=-2.664161D+01 - MO Center= -4.7D-14, -1.1D-13, 9.1D-05, r^2= 4.0D+00 + Vector 2 Occ=1.000000D+00 E=-4.245156D+01 Symmetry=a + MO Center= 4.0D-16, -2.5D-17, -1.5D-09, r^2= 1.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.702234 4 O s 79 -0.702266 5 O s + 2 1.046098 1 Zn s 1 -0.341070 1 Zn s - Vector 3 Occ=1.000000D+00 E=-2.663709D+01 - MO Center= -3.6D-05, -1.1D-13, 2.1D-11, r^2= 4.0D+00 + Vector 3 Occ=1.000000D+00 E=-3.741038D+01 Symmetry=a + MO Center= -1.8D-18, -1.4D-18, 1.4D-09, r^2= 1.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.702131 2 O s 51 0.702144 3 O s + 8 0.993243 1 Zn pz - Vector 4 Occ=1.000000D+00 E=-2.663704D+01 - MO Center= 3.6D-05, -1.1D-13, -1.1D-13, r^2= 4.0D+00 + Vector 4 Occ=1.000000D+00 E=-3.740400D+01 Symmetry=e+ + MO Center= -4.2D-18, 3.3D-17, -4.3D-11, r^2= 1.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.702257 2 O s 51 -0.702245 3 O s + 7 0.993281 1 Zn py - Vector 5 Occ=1.000000D+00 E=-2.649570D+01 - MO Center= -3.8D-14, -7.2D-05, -9.1D-14, r^2= 4.4D+00 + Vector 5 Occ=1.000000D+00 E=-3.740400D+01 Symmetry=e+ + MO Center= -4.0D-16, -1.7D-19, -4.3D-11, r^2= 1.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 0.702171 6 O s 107 0.702195 7 O s + 6 0.993281 1 Zn px - Vector 6 Occ=1.000000D+00 E=-2.649564D+01 - MO Center= -3.8D-14, 7.2D-05, -9.2D-14, r^2= 4.4D+00 + Vector 6 Occ=1.000000D+00 E=-1.944524D+01 Symmetry=a + MO Center= -1.8D-17, -9.4D-18, 5.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 0.702308 6 O s 107 -0.702284 7 O s + 88 0.707700 6 O s 102 0.690756 7 O s + 89 -0.027681 6 O s 103 -0.027021 7 O s - Vector 7 Occ=1.000000D+00 E=-2.132456D+01 - MO Center= -8.2D-10, -2.6D-09, -2.5D-09, r^2= 1.1D-01 + Vector 7 Occ=1.000000D+00 E=-1.944522D+01 Symmetry=a + MO Center= 2.1D-19, 4.9D-20, -5.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.236135 1 Zn s 1 0.480540 1 Zn s - 3 0.030638 1 Zn s 4 0.025072 1 Zn s - 26 -0.025125 1 Zn d 2 + 102 -0.707724 7 O s 88 0.690780 6 O s + 103 0.027556 7 O s 89 -0.026893 6 O s - Vector 8 Occ=1.000000D+00 E=-1.941813D+01 - MO Center= -2.5D-10, -7.4D-10, 1.7D-09, r^2= 1.2D-01 + Vector 8 Occ=1.000000D+00 E=-1.930329D+01 Symmetry=a + MO Center= 7.9D-17, -1.4D-16, -1.6D-11, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.055881 1 Zn pz 9 0.100328 1 Zn pz - 18 0.029048 1 Zn pz 15 -0.027791 1 Zn pz + 32 0.494720 2 O s 46 0.494720 3 O s + 60 0.494720 4 O s 74 0.494720 5 O s - Vector 9 Occ=1.000000D+00 E=-1.941249D+01 - MO Center= -2.5D-10, 1.7D-09, -7.3D-10, r^2= 1.2D-01 + Vector 9 Occ=1.000000D+00 E=-1.930323D+01 Symmetry=e+ + MO Center= 1.2D-10, -1.6D-10, -1.3D-11, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.056342 1 Zn py 8 0.100348 1 Zn py - 14 -0.028493 1 Zn py 17 0.027734 1 Zn py + 60 0.555302 4 O s 74 -0.555302 5 O s + 32 0.425726 2 O s 46 -0.425726 3 O s - Vector 10 Occ=1.000000D+00 E=-1.921079D+01 - MO Center= 4.5D-10, -7.8D-10, -7.7D-10, r^2= 1.2D-01 + Vector 10 Occ=1.000000D+00 E=-1.930323D+01 Symmetry=e+ + MO Center= 6.4D-11, 4.9D-11, -1.3D-11, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.051762 1 Zn px 7 0.099812 1 Zn px - 16 0.027590 1 Zn px + 32 0.555302 2 O s 46 -0.555302 3 O s + 60 -0.425726 4 O s 74 0.425726 5 O s - Vector 11 Occ=0.000000D+00 E=-1.607358D+01 - MO Center= 2.7D-13, 6.9D-10, 7.2D-10, r^2= 1.5D-01 + Vector 11 Occ=1.000000D+00 E=-1.930317D+01 Symmetry=b + MO Center= -1.8D-10, 1.1D-10, -1.2D-11, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.922071 1 Zn d 0 26 0.496134 1 Zn d 2 - 29 -0.146312 1 Zn d 0 31 -0.074869 1 Zn d 2 - 67 0.045383 4 O s 81 0.045383 5 O s - 73 0.033309 4 O pz 87 -0.033309 5 O pz - 95 -0.028157 6 O s 109 -0.028157 7 O s + 32 0.494825 2 O s 46 0.494825 3 O s + 60 -0.494825 4 O s 74 -0.494825 5 O s - Vector 12 Occ=0.000000D+00 E=-1.604894D+01 - MO Center= -4.0D-14, 7.5D-10, 7.4D-10, r^2= 1.5D-01 + Vector 12 Occ=1.000000D+00 E=-4.973713D+00 Symmetry=a + MO Center= -2.0D-18, 1.5D-18, -2.0D-08, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.040141 1 Zn d -1 28 -0.134569 1 Zn d -1 - 33 0.041733 1 Zn d -1 + 3 1.088589 1 Zn s 2 -0.477568 1 Zn s + 1 0.129233 1 Zn s - Vector 13 Occ=0.000000D+00 E=-1.592437D+01 - MO Center= 2.6D-10, 3.9D-15, 7.9D-10, r^2= 1.5D-01 + Vector 13 Occ=1.000000D+00 E=-3.358884D+00 Symmetry=a + MO Center= -1.1D-16, -1.7D-16, 8.1D-09, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.039612 1 Zn d 1 30 -0.132237 1 Zn d 1 - 35 0.038723 1 Zn d 1 + 11 1.074627 1 Zn pz 8 -0.409724 1 Zn pz - Vector 14 Occ=0.000000D+00 E=-1.591977D+01 - MO Center= 2.5D-10, 8.0D-10, 1.4D-14, r^2= 1.5D-01 + Vector 14 Occ=1.000000D+00 E=-3.344992D+00 Symmetry=e+ + MO Center= 1.3D-18, -8.6D-17, -3.4D-09, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.039713 1 Zn d -2 27 -0.132853 1 Zn d -2 - 32 0.041193 1 Zn d -2 + 9 1.061399 1 Zn px 6 -0.404589 1 Zn px + 10 0.167288 1 Zn py 7 -0.063768 1 Zn py - Vector 15 Occ=0.000000D+00 E=-1.590274D+01 - MO Center= 3.8D-10, 2.1D-10, 1.6D-10, r^2= 1.5D-01 + Vector 15 Occ=1.000000D+00 E=-3.344992D+00 Symmetry=e+ + MO Center= -9.1D-17, -2.0D-16, -3.4D-09, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.921096 1 Zn d 2 24 -0.497210 1 Zn d 0 - 31 -0.143557 1 Zn d 2 29 0.081297 1 Zn d 0 - 39 0.050586 2 O s 53 0.050586 3 O s - 43 -0.036605 2 O px 57 0.036605 3 O px + 10 1.061399 1 Zn py 7 -0.404589 1 Zn py + 9 -0.167288 1 Zn px 6 0.063768 1 Zn px - Vector 16 Occ=0.000000D+00 E=-1.058568D+01 - MO Center= -2.5D-09, -6.9D-09, -7.1D-09, r^2= 4.4D-01 + Vector 16 Occ=1.000000D+00 E=-1.115782D+00 Symmetry=a + MO Center= 4.9D-16, 5.3D-16, 6.3D-04, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.131130 1 Zn s 3 -1.888085 1 Zn s - 1 0.421667 1 Zn s 4 -0.368706 1 Zn s - 67 0.057488 4 O s 81 0.057488 5 O s - 39 0.053473 2 O s 53 0.053473 3 O s - 95 0.041420 6 O s 109 0.041420 7 O s + 89 0.479359 6 O s 103 0.479209 7 O s + 90 0.284524 6 O s 104 0.284436 7 O s + 88 0.225532 6 O s 102 0.225462 7 O s + 4 0.049953 1 Zn s 3 -0.037460 1 Zn s + 17 0.033639 1 Zn d 0 93 -0.025675 6 O pz - Vector 17 Occ=0.000000D+00 E=-9.915641D+00 - MO Center= -2.0D-10, -6.2D-10, 6.2D-09, r^2= 4.9D-01 + Vector 17 Occ=1.000000D+00 E=-1.113314D+00 Symmetry=a + MO Center= 1.1D-15, 6.4D-16, -6.3D-04, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.338735 1 Zn pz 12 -0.944174 1 Zn pz - 9 -0.062193 1 Zn pz 18 0.050047 1 Zn pz + 89 0.482626 6 O s 103 -0.482774 7 O s + 90 0.284408 6 O s 104 -0.284496 7 O s + 88 0.226937 6 O s 102 -0.227006 7 O s + 11 -0.031018 1 Zn pz 14 0.029570 1 Zn pz - Vector 18 Occ=0.000000D+00 E=-9.890316D+00 - MO Center= -1.9D-10, 5.8D-09, -6.2D-10, r^2= 4.9D-01 + Vector 18 Occ=1.000000D+00 E=-9.442007D-01 Symmetry=a + MO Center= 3.8D-14, 1.9D-13, 2.2D-08, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.338858 1 Zn py 11 -0.944103 1 Zn py - 8 -0.062106 1 Zn py 17 0.053667 1 Zn py + 33 0.303337 2 O s 47 0.303337 3 O s + 61 0.303337 4 O s 75 0.303337 5 O s + 34 0.205465 2 O s 48 0.205465 3 O s + 62 0.205465 4 O s 76 0.205465 5 O s + 32 0.148590 2 O s 46 0.148590 3 O s - Vector 19 Occ=0.000000D+00 E=-9.847419D+00 - MO Center= 2.1D-09, -6.7D-10, -6.8D-10, r^2= 4.9D-01 + Vector 19 Occ=1.000000D+00 E=-9.267681D-01 Symmetry=e+ + MO Center= -5.8D-13, 4.7D-13, 6.4D-08, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.332819 1 Zn px 10 -0.945552 1 Zn px - 7 -0.062574 1 Zn px 16 0.062777 1 Zn px + 61 0.347434 4 O s 75 -0.347434 5 O s + 33 0.272696 2 O s 47 -0.272696 3 O s + 62 0.241860 4 O s 76 -0.241860 5 O s + 34 0.189832 2 O s 48 -0.189832 3 O s + 60 0.170507 4 O s 74 -0.170507 5 O s - Vector 20 Occ=0.000000D+00 E=-7.948098D+00 - MO Center= 1.4D-10, 2.1D-11, 1.8D-10, r^2= 1.1D+00 + Vector 20 Occ=1.000000D+00 E=-9.267681D-01 Symmetry=e+ + MO Center= 6.9D-14, -5.4D-14, 6.4D-08, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.032825 1 Zn d 0 31 -0.412912 1 Zn d 2 - 24 -0.257351 1 Zn d 0 66 0.112008 4 O s - 80 0.112008 5 O s 26 0.103759 1 Zn d 2 - 67 -0.099578 4 O s 81 -0.099578 5 O s - 38 -0.093715 2 O s 52 -0.093715 3 O s + 33 0.347434 2 O s 47 -0.347434 3 O s + 61 -0.272696 4 O s 75 0.272696 5 O s + 34 0.241860 2 O s 48 -0.241860 3 O s + 62 -0.189832 4 O s 76 0.189832 5 O s + 32 0.170507 2 O s 46 -0.170507 3 O s - Vector 21 Occ=0.000000D+00 E=-7.883607D+00 - MO Center= 1.6D-11, 7.5D-10, 9.2D-12, r^2= 1.1D+00 + Vector 21 Occ=1.000000D+00 E=-9.207941D-01 Symmetry=b + MO Center= 4.7D-13, -6.0D-13, 5.0D-08, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.031859 1 Zn d 2 29 0.414654 1 Zn d 0 - 26 -0.258380 1 Zn d 2 3 -0.121592 1 Zn s - 4 0.121527 1 Zn s 24 -0.102986 1 Zn d 0 - 2 0.086430 1 Zn s 38 0.084688 2 O s - 52 0.084688 3 O s 94 -0.079362 6 O s + 33 0.311467 2 O s 47 0.311467 3 O s + 61 -0.311467 4 O s 75 -0.311467 5 O s + 34 0.229616 2 O s 48 0.229616 3 O s + 62 -0.229616 4 O s 76 -0.229616 5 O s + 32 0.153328 2 O s 46 0.153328 3 O s - Vector 22 Occ=0.000000D+00 E=-7.684815D+00 - MO Center= 3.1D-10, -1.2D-13, 5.7D-10, r^2= 1.1D+00 + Vector 22 Occ=1.000000D+00 E=-6.291354D-01 Symmetry=a + MO Center= -4.6D-16, -2.3D-15, -5.1D-06, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.097921 1 Zn d 1 25 -0.280663 1 Zn d 1 - 35 -0.100173 1 Zn d 1 + 17 0.734686 1 Zn d 0 22 0.263897 1 Zn d 0 + 93 -0.204743 6 O pz 107 0.204745 7 O pz + 96 -0.124762 6 O pz 110 0.124764 7 O pz + 4 0.078333 1 Zn s 89 -0.062567 6 O s + 103 -0.062567 7 O s 3 -0.041742 1 Zn s - Vector 23 Occ=0.000000D+00 E=-7.675408D+00 - MO Center= -9.0D-14, 3.6D-10, 3.5D-10, r^2= 1.1D+00 + Vector 23 Occ=1.000000D+00 E=-6.074467D-01 Symmetry=e+ + MO Center= 1.8D-17, -4.8D-15, 3.5D-06, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.099827 1 Zn d -1 23 -0.279418 1 Zn d -1 - 33 -0.106152 1 Zn d -1 + 16 0.782866 1 Zn d -1 21 0.287133 1 Zn d -1 + 18 0.141116 1 Zn d 1 92 0.123651 6 O py + 106 -0.123648 7 O py 95 0.087665 6 O py + 109 -0.087663 7 O py 23 0.051757 1 Zn d 1 + 65 0.049208 4 O pz 79 -0.049208 5 O pz - Vector 24 Occ=0.000000D+00 E=-7.660322D+00 - MO Center= 3.7D-10, 6.1D-10, -8.4D-14, r^2= 1.1D+00 + Vector 24 Occ=1.000000D+00 E=-6.074467D-01 Symmetry=e+ + MO Center= 5.0D-16, -1.8D-16, 3.5D-06, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.099684 1 Zn d -2 22 -0.280854 1 Zn d -2 - 32 -0.105152 1 Zn d -2 + 18 0.782866 1 Zn d 1 23 0.287133 1 Zn d 1 + 16 -0.141116 1 Zn d -1 91 -0.123651 6 O px + 105 0.123648 7 O px 94 -0.087665 6 O px + 108 0.087663 7 O px 21 -0.051757 1 Zn d -1 + 37 -0.049208 2 O pz 51 0.049208 3 O pz - Vector 25 Occ=0.000000D+00 E=-7.069546D+00 - MO Center= -1.3D-08, -3.0D-09, -4.0D-08, r^2= 2.5D+00 + Vector 25 Occ=1.000000D+00 E=-6.006323D-01 Symmetry=b + MO Center= 3.1D-16, -1.8D-15, -2.9D-10, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.186296 1 Zn s 4 -0.973066 1 Zn s - 2 -0.886045 1 Zn s 66 -0.307234 4 O s - 80 -0.307234 5 O s 38 -0.296136 2 O s - 52 -0.296136 3 O s 70 -0.251403 4 O pz - 84 0.251403 5 O pz 40 0.240929 2 O px + 15 0.835576 1 Zn d -2 20 0.303202 1 Zn d -2 + 39 0.032620 2 O py 53 -0.032620 3 O py + 66 0.032620 4 O px 80 -0.032620 5 O px - Vector 26 Occ=0.000000D+00 E=-7.006085D+00 - MO Center= -5.1D-11, -6.5D-11, 2.9D-08, r^2= 2.9D+00 + Vector 26 Occ=1.000000D+00 E=-5.805912D-01 Symmetry=b + MO Center= 4.8D-16, -1.7D-14, -2.1D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.498722 4 O s 80 -0.498722 5 O s - 70 0.428619 4 O pz 84 0.428619 5 O pz - 18 -0.299070 1 Zn pz 15 0.250923 1 Zn pz - 65 0.184185 4 O s 79 -0.184185 5 O s - 12 -0.130448 1 Zn pz 76 0.107999 4 O d 0 + 19 0.784311 1 Zn d 2 24 0.289324 1 Zn d 2 + 35 -0.084942 2 O px 49 0.084942 3 O px + 64 0.084942 4 O py 78 -0.084942 5 O py + 33 -0.071148 2 O s 47 -0.071148 3 O s + 61 0.071148 4 O s 75 0.071148 5 O s - Vector 27 Occ=0.000000D+00 E=-6.998032D+00 - MO Center= 7.6D-09, -9.1D-11, -8.6D-11, r^2= 2.9D+00 + Vector 27 Occ=1.000000D+00 E=-5.381527D-01 Symmetry=a + MO Center= -1.1D-15, -1.3D-15, -1.1D-04, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.499257 2 O s 52 -0.499257 3 O s - 40 -0.428828 2 O px 54 -0.428828 3 O px - 16 0.295628 1 Zn px 13 -0.252082 1 Zn px - 37 0.184388 2 O s 51 -0.184388 3 O s - 10 0.132031 1 Zn px 50 0.093302 2 O d 2 + 93 0.475617 6 O pz 107 0.475644 7 O pz + 96 0.277501 6 O pz 110 0.277516 7 O pz + 14 -0.129811 1 Zn pz 11 0.079319 1 Zn pz + 90 0.048670 6 O s 104 -0.048672 7 O s + 37 -0.045172 2 O pz 51 -0.045172 3 O pz - Vector 28 Occ=0.000000D+00 E=-6.821409D+00 - MO Center= 5.4D-09, -9.8D-11, 1.1D-08, r^2= 2.9D+00 + Vector 28 Occ=1.000000D+00 E=-5.358869D-01 Symmetry=e+ + MO Center= 5.8D-16, 1.8D-15, 4.7D-04, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.381262 1 Zn d 0 38 0.367750 2 O s - 52 0.367750 3 O s 66 -0.362469 4 O s - 80 -0.362469 5 O s 40 -0.325534 2 O px - 54 0.325534 3 O px 70 -0.321750 4 O pz - 84 0.321750 5 O pz 31 -0.220737 1 Zn d 2 + 92 0.441759 6 O py 106 0.441657 7 O py + 95 0.261823 6 O py 109 0.261763 7 O py + 91 0.236136 6 O px 105 0.236081 7 O px + 94 0.139954 6 O px 108 0.139921 7 O px + 13 0.049427 1 Zn py 61 -0.026644 4 O s - Vector 29 Occ=0.000000D+00 E=-6.766865D+00 - MO Center= -4.5D-11, -2.7D-08, -4.0D-11, r^2= 3.2D+00 + Vector 29 Occ=1.000000D+00 E=-5.358869D-01 Symmetry=e+ + MO Center= 2.8D-15, -9.7D-16, 4.7D-04, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.503098 6 O s 108 -0.503098 7 O s - 97 -0.420247 6 O py 111 -0.420247 7 O py - 17 0.364706 1 Zn py 14 -0.262778 1 Zn py - 93 0.183829 6 O s 107 -0.183829 7 O s - 11 0.130169 1 Zn py 106 -0.085059 6 O d 2 + 91 0.441759 6 O px 105 0.441657 7 O px + 94 0.261823 6 O px 108 0.261763 7 O px + 92 -0.236136 6 O py 106 -0.236081 7 O py + 95 -0.139954 6 O py 109 -0.139921 7 O py + 12 0.049427 1 Zn px 33 -0.026644 2 O s - Vector 30 Occ=0.000000D+00 E=-6.683187D+00 - MO Center= 3.1D-10, 3.0D-08, 3.0D-10, r^2= 3.1D+00 + Vector 30 Occ=1.000000D+00 E=-5.294598D-01 Symmetry=e+ + MO Center= -6.6D-16, 2.3D-16, -4.8D-04, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.511584 1 Zn s 4 -0.462356 1 Zn s - 94 -0.455836 6 O s 108 -0.455836 7 O s - 97 0.387533 6 O py 111 -0.387533 7 O py - 2 -0.369968 1 Zn s 31 -0.290626 1 Zn d 2 - 93 -0.169423 6 O s 107 -0.169423 7 O s + 91 0.468756 6 O px 105 -0.468871 7 O px + 94 0.278061 6 O px 108 -0.278130 7 O px + 18 0.254208 1 Zn d 1 92 -0.124995 6 O py + 106 0.125026 7 O py 23 0.080839 1 Zn d 1 + 95 -0.074146 6 O py 109 0.074164 7 O py - Vector 31 Occ=0.000000D+00 E=-6.340080D+00 - MO Center= -1.4D-09, -7.1D-09, -5.0D-09, r^2= 2.1D+00 + Vector 31 Occ=1.000000D+00 E=-5.294598D-01 Symmetry=e+ + MO Center= -6.9D-17, 5.1D-16, -4.8D-04, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.026332 1 Zn s 4 -1.844675 1 Zn s - 2 -1.457494 1 Zn s 5 0.238674 1 Zn s - 94 0.228753 6 O s 108 0.228753 7 O s - 1 -0.226708 1 Zn s 97 -0.206828 6 O py - 111 0.206828 7 O py 66 0.172725 4 O s + 92 0.468756 6 O py 106 -0.468871 7 O py + 95 0.278061 6 O py 109 -0.278130 7 O py + 16 -0.254208 1 Zn d -1 91 0.124995 6 O px + 105 -0.125026 7 O px 21 -0.080839 1 Zn d -1 + 94 0.074146 6 O px 108 -0.074164 7 O px - Vector 32 Occ=0.000000D+00 E=-5.890789D+00 - MO Center= -3.6D-09, 4.3D-09, -8.2D-09, r^2= 2.9D+00 + Vector 32 Occ=1.000000D+00 E=-5.263568D-01 Symmetry=a + MO Center= -2.7D-15, -4.7D-15, 1.1D-04, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.280164 1 Zn py 14 -0.707188 1 Zn py - 11 0.321983 1 Zn py 69 0.318393 4 O py - 83 0.318393 5 O py 41 0.306439 2 O py - 55 0.306439 3 O py 95 -0.292578 6 O s - 109 0.292578 7 O s 100 0.181052 6 O py + 93 0.394170 6 O pz 107 -0.394138 7 O pz + 17 0.357134 1 Zn d 0 4 -0.316745 1 Zn s + 96 0.227053 6 O pz 110 -0.227034 7 O pz + 3 0.155429 1 Zn s 22 0.115627 1 Zn d 0 + 35 0.093315 2 O px 49 -0.093315 3 O px - Vector 33 Occ=0.000000D+00 E=-5.857647D+00 - MO Center= -7.9D-09, -9.2D-10, 3.1D-09, r^2= 2.9D+00 + Vector 33 Occ=1.000000D+00 E=-3.967919D-01 Symmetry=a + MO Center= 1.3D-16, 1.8D-15, 1.9D-07, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.384773 1 Zn pz 15 -0.721385 1 Zn pz - 42 0.423352 2 O pz 56 0.423353 3 O pz - 67 0.350543 4 O s 81 -0.350543 5 O s - 12 0.325482 1 Zn pz 73 0.198769 4 O pz - 87 0.198769 5 O pz 70 0.139289 4 O pz + 37 0.324777 2 O pz 51 0.324777 3 O pz + 65 0.324777 4 O pz 79 0.324777 5 O pz + 40 0.224070 2 O pz 54 0.224070 3 O pz + 68 0.224070 4 O pz 82 0.224070 5 O pz + 14 0.109220 1 Zn pz 93 0.109765 6 O pz - Vector 34 Occ=0.000000D+00 E=-5.854144D+00 - MO Center= 7.9D-10, -9.1D-10, -2.1D-08, r^2= 2.9D+00 + Vector 34 Occ=1.000000D+00 E=-3.848793D-01 Symmetry=e+ + MO Center= -1.2D-13, -3.1D-13, -2.5D-07, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.338428 1 Zn px 13 -0.701563 1 Zn px - 68 0.444128 4 O px 82 0.444128 5 O px - 39 -0.341248 2 O s 53 0.341248 3 O s - 10 0.318343 1 Zn px 43 0.193432 2 O px - 57 0.193432 3 O px 40 0.133685 2 O px + 65 0.442828 4 O pz 79 -0.442828 5 O pz + 68 0.310638 4 O pz 82 -0.310638 5 O pz + 37 -0.163782 2 O pz 51 0.163782 3 O pz + 16 -0.119608 1 Zn d -1 40 -0.114891 2 O pz + 54 0.114891 3 O pz 92 -0.062890 6 O py - Vector 35 Occ=0.000000D+00 E=-5.751983D+00 - MO Center= -1.0D-09, -1.5D-11, -8.3D-09, r^2= 3.9D+00 + Vector 35 Occ=1.000000D+00 E=-3.848793D-01 Symmetry=e+ + MO Center= -1.4D-13, 5.0D-14, -2.5D-07, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.646322 4 O px 82 -0.646322 5 O px - 42 0.248216 2 O pz 56 -0.248216 3 O pz - 77 -0.146422 4 O d 1 91 -0.146422 5 O d 1 - 49 0.059056 2 O d 1 63 0.059056 3 O d 1 - 30 -0.040295 1 Zn d 1 35 0.038978 1 Zn d 1 + 37 0.442828 2 O pz 51 -0.442828 3 O pz + 40 0.310638 2 O pz 54 -0.310638 3 O pz + 65 0.163782 4 O pz 79 -0.163782 5 O pz + 18 0.119608 1 Zn d 1 68 0.114891 4 O pz + 82 -0.114891 5 O pz 91 -0.062890 6 O px - Vector 36 Occ=0.000000D+00 E=-5.751913D+00 - MO Center= -1.3D-11, 3.0D-12, -1.2D-05, r^2= 3.9D+00 + Vector 36 Occ=1.000000D+00 E=-3.840734D-01 Symmetry=a + MO Center= -2.1D-15, 2.6D-14, 2.4D-06, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.694389 4 O py 83 -0.694384 5 O py - 75 0.155940 4 O d -1 89 0.155939 5 O d -1 - 28 0.071371 1 Zn d -1 33 -0.066534 1 Zn d -1 + 4 0.469826 1 Zn s 35 -0.253968 2 O px + 49 0.253968 3 O px 64 -0.253968 4 O py + 78 0.253968 5 O py 17 0.247839 1 Zn d 0 + 93 0.217287 6 O pz 107 -0.217286 7 O pz + 3 -0.206615 1 Zn s 38 -0.166032 2 O px - Vector 37 Occ=0.000000D+00 E=-5.751730D+00 - MO Center= -2.1D-07, 6.3D-12, 1.2D-05, r^2= 3.9D+00 + Vector 37 Occ=1.000000D+00 E=-3.837121D-01 Symmetry=b + MO Center= 2.5D-13, 2.6D-13, -2.0D-08, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -0.487702 4 O py 83 -0.487708 5 O py - 41 0.484997 2 O py 55 0.484997 3 O py - 75 -0.113128 4 O d -1 89 0.113129 5 O d -1 - 46 -0.112235 2 O d -2 60 0.112235 3 O d -2 - 17 0.031744 1 Zn py + 37 0.339932 2 O pz 51 0.339932 3 O pz + 65 -0.339932 4 O pz 79 -0.339932 5 O pz + 40 0.236721 2 O pz 54 0.236721 3 O pz + 68 -0.236721 4 O pz 82 -0.236721 5 O pz - Vector 38 Occ=0.000000D+00 E=-5.747077D+00 - MO Center= 2.1D-07, 4.6D-12, -1.5D-11, r^2= 3.9D+00 + Vector 38 Occ=1.000000D+00 E=-3.581836D-01 Symmetry=e+ + MO Center= 1.4D-14, 1.5D-14, -1.9D-07, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.694440 2 O py 55 -0.694440 3 O py - 46 -0.155704 2 O d -2 60 -0.155704 3 O d -2 - 27 -0.071608 1 Zn d -2 32 0.066539 1 Zn d -2 + 64 0.401629 4 O py 78 0.401629 5 O py + 67 0.267715 4 O py 81 0.267715 5 O py + 13 -0.252212 1 Zn py 10 0.115961 1 Zn py + 62 0.100184 4 O s 76 -0.100184 5 O s + 35 -0.097997 2 O px 49 -0.097997 3 O px - Vector 39 Occ=0.000000D+00 E=-5.745696D+00 - MO Center= -6.3D-09, -1.5D-11, -2.1D-09, r^2= 3.9D+00 + Vector 39 Occ=1.000000D+00 E=-3.581836D-01 Symmetry=e+ + MO Center= -5.5D-15, -8.7D-16, -1.9D-07, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.648672 2 O pz 56 -0.648672 3 O pz - 68 -0.254190 4 O px 82 0.254190 5 O px - 49 0.144097 2 O d 1 63 0.144097 3 O d 1 - 30 0.091014 1 Zn d 1 35 -0.088517 1 Zn d 1 - 77 0.053645 4 O d 1 91 0.053645 5 O d 1 + 35 0.401629 2 O px 49 0.401629 3 O px + 38 0.267715 2 O px 52 0.267715 3 O px + 12 -0.252212 1 Zn px 9 0.115961 1 Zn px + 34 0.100184 2 O s 48 -0.100184 3 O s + 64 0.097997 4 O py 78 0.097997 5 O py - Vector 40 Occ=0.000000D+00 E=-5.679975D+00 - MO Center= 1.5D-08, -8.6D-09, 1.3D-09, r^2= 3.5D+00 + Vector 40 Occ=1.000000D+00 E=-2.722155D-01 Symmetry=b + MO Center= -7.2D-15, 1.3D-15, 3.4D-09, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.955075 1 Zn pz 42 -0.524975 2 O pz - 56 -0.524975 3 O pz 15 -0.512284 1 Zn pz - 98 0.280439 6 O pz 112 0.280439 7 O pz - 12 0.231622 1 Zn pz 67 0.197954 4 O s - 81 -0.197954 5 O s 49 -0.121863 2 O d 1 + 36 0.292714 2 O py 50 -0.292714 3 O py + 63 0.292714 4 O px 77 -0.292714 5 O px + 39 0.264305 2 O py 53 -0.264305 3 O py + 66 0.264305 4 O px 80 -0.264305 5 O px + 15 -0.154851 1 Zn d -2 - Vector 41 Occ=0.000000D+00 E=-5.679106D+00 - MO Center= 3.6D-10, -9.4D-09, 3.0D-08, r^2= 3.5D+00 + Vector 41 Occ=0.000000D+00 E=-2.404114D-01 Symmetry=b + MO Center= -5.8D-15, -1.4D-14, 6.9D-09, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.994424 1 Zn px 13 -0.536091 1 Zn px - 68 -0.506938 4 O px 82 -0.506938 5 O px - 96 0.293967 6 O px 110 0.293967 7 O px - 10 0.243689 1 Zn px 39 -0.209073 2 O s - 53 0.209073 3 O s 43 0.119189 2 O px + 19 0.329006 1 Zn d 2 35 0.323216 2 O px + 49 -0.323216 3 O px 64 -0.323216 4 O py + 78 0.323216 5 O py 38 0.243851 2 O px + 52 -0.243851 3 O px 67 -0.243851 4 O py + 81 0.243851 5 O py 24 0.080687 1 Zn d 2 - Vector 42 Occ=0.000000D+00 E=-5.630293D+00 - MO Center= 3.8D-09, 2.7D-09, 8.8D-09, r^2= 3.2D+00 + Vector 42 Occ=0.000000D+00 E=-2.039738D-01 Symmetry=e+ + MO Center= 3.2D-15, 3.1D-15, 3.3D-09, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.138288 1 Zn py 14 -0.648957 1 Zn py - 41 -0.386181 2 O py 55 -0.386181 3 O py - 69 -0.372799 4 O py 83 -0.372799 5 O py - 11 0.296147 1 Zn py 95 -0.179255 6 O s - 109 0.179255 7 O s 94 -0.160802 6 O s + 36 0.379863 2 O py 50 0.379863 3 O py + 39 0.314660 2 O py 53 0.314660 3 O py + 63 0.195975 4 O px 77 0.195975 5 O px + 66 0.162336 4 O px 80 0.162336 5 O px + 64 0.119426 4 O py 78 0.119426 5 O py - Vector 43 Occ=0.000000D+00 E=-5.583150D+00 - MO Center= -5.1D-12, -7.3D-08, -2.6D-11, r^2= 4.3D+00 + Vector 43 Occ=0.000000D+00 E=-2.039738D-01 Symmetry=e+ + MO Center= 3.0D-17, -9.9D-16, 3.3D-09, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.696910 6 O pz 112 -0.696910 7 O pz - 103 -0.144980 6 O d -1 117 -0.144980 7 O d -1 - 33 0.072604 1 Zn d -1 28 -0.051326 1 Zn d -1 - 101 -0.025925 6 O pz 115 0.025925 7 O pz + 63 0.379863 4 O px 77 0.379863 5 O px + 66 0.314660 4 O px 80 0.314660 5 O px + 36 -0.195975 2 O py 50 -0.195975 3 O py + 39 -0.162336 2 O py 53 -0.162336 3 O py + 35 0.119426 2 O px 49 0.119426 3 O px - Vector 44 Occ=0.000000D+00 E=-5.583015D+00 - MO Center= -1.4D-11, -6.7D-08, -1.2D-11, r^2= 4.3D+00 + Vector 44 Occ=0.000000D+00 E=-1.722323D-01 Symmetry=a + MO Center= 3.0D-15, -2.2D-15, 3.6D-09, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 0.696928 6 O px 110 -0.696928 7 O px - 102 -0.144963 6 O d -2 116 -0.144963 7 O d -2 - 32 0.072558 1 Zn d -2 27 -0.051610 1 Zn d -2 - 99 -0.025942 6 O px 113 0.025942 7 O px + 36 0.330692 2 O py 50 -0.330692 3 O py + 63 -0.330692 4 O px 77 0.330692 5 O px + 39 0.258637 2 O py 53 -0.258637 3 O py + 66 -0.258637 4 O px 80 0.258637 5 O px - Vector 45 Occ=0.000000D+00 E=-5.543630D+00 - MO Center= 2.5D-10, 8.3D-08, 7.7D-10, r^2= 3.9D+00 + Vector 45 Occ=0.000000D+00 E= 4.604152D-02 Symmetry=a + MO Center= 1.5D-15, -1.2D-15, 8.6D-07, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.740321 1 Zn pz 98 -0.621543 6 O pz - 112 -0.621543 7 O pz 15 -0.412709 1 Zn pz - 12 0.187740 1 Zn pz 42 -0.153780 2 O pz - 56 -0.153780 3 O pz 103 0.132377 6 O d -1 - 117 -0.132377 7 O d -1 66 0.121943 4 O s + 5 1.550545 1 Zn s 34 -0.305457 2 O s + 48 -0.305457 3 O s 62 -0.305457 4 O s + 76 -0.305457 5 O s 90 -0.234935 6 O s + 104 -0.234935 7 O s 3 -0.221121 1 Zn s + 89 -0.142040 6 O s 103 -0.142040 7 O s - Vector 46 Occ=0.000000D+00 E=-5.541573D+00 - MO Center= 2.3D-10, 7.7D-08, 7.1D-10, r^2= 3.9D+00 + Vector 46 Occ=0.000000D+00 E= 1.375412D-01 Symmetry=a + MO Center= -1.8D-15, 2.0D-15, -5.9D-08, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.771642 1 Zn px 96 -0.615878 6 O px - 110 -0.615878 7 O px 13 -0.432092 1 Zn px - 10 0.197556 1 Zn px 68 -0.155698 4 O px - 82 -0.155698 5 O px 102 0.131160 6 O d -2 - 116 -0.131160 7 O d -2 38 -0.124582 2 O s + 4 2.228185 1 Zn s 5 -1.548012 1 Zn s + 3 -0.522015 1 Zn s 38 0.207858 2 O px + 52 -0.207858 3 O px 67 0.207858 4 O py + 81 -0.207858 5 O py 35 0.202906 2 O px + 49 -0.202906 3 O px 64 0.202906 4 O py - Vector 47 Occ=0.000000D+00 E=-4.941696D+00 - MO Center= 9.1D-12, 1.9D-11, -2.0D-05, r^2= 4.9D+00 + Vector 47 Occ=0.000000D+00 E= 2.029454D-01 Symmetry=a + MO Center= -4.6D-17, -1.7D-15, -3.2D-07, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.585359 4 O s 80 -0.585353 5 O s - 70 -0.505902 4 O pz 84 -0.505897 5 O pz - 65 0.189692 4 O s 79 -0.189690 5 O s - 76 -0.166382 4 O d 0 90 0.166381 5 O d 0 - 67 -0.134396 4 O s 81 0.134395 5 O s + 14 1.397712 1 Zn pz 11 -0.312196 1 Zn pz + 96 0.272965 6 O pz 110 0.272965 7 O pz + 89 -0.241221 6 O s 103 0.241221 7 O s + 90 -0.210649 6 O s 104 0.210650 7 O s + 93 0.194599 6 O pz 107 0.194599 7 O pz - Vector 48 Occ=0.000000D+00 E=-4.941497D+00 - MO Center= -1.6D-08, 1.7D-11, 2.0D-05, r^2= 4.9D+00 + Vector 48 Occ=0.000000D+00 E= 2.765304D-01 Symmetry=e+ + MO Center= -6.4D-16, -1.9D-15, 3.3D-07, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.574480 4 O s 80 0.574485 5 O s - 70 -0.506420 4 O pz 84 0.506424 5 O pz - 65 0.184914 4 O s 79 0.184916 5 O s - 67 -0.183568 4 O s 81 -0.183569 5 O s - 34 0.159882 1 Zn d 0 76 -0.160142 4 O d 0 + 13 1.233374 1 Zn py 12 -0.934117 1 Zn px + 67 0.312497 4 O py 81 0.312497 5 O py + 62 -0.280929 4 O s 76 0.280929 5 O s + 10 -0.243708 1 Zn py 38 -0.236675 2 O px + 52 -0.236675 3 O px 34 0.212766 2 O s - Vector 49 Occ=0.000000D+00 E=-4.938215D+00 - MO Center= -4.0D-06, 1.9D-11, 1.9D-11, r^2= 4.9D+00 + Vector 49 Occ=0.000000D+00 E= 2.765304D-01 Symmetry=e+ + MO Center= 3.4D-16, -1.5D-15, 3.3D-07, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.584879 2 O s 52 -0.584880 3 O s - 40 0.506252 2 O px 54 0.506253 3 O px - 37 0.189574 2 O s 51 -0.189574 3 O s - 50 -0.144003 2 O d 2 64 0.144003 3 O d 2 - 39 -0.134062 2 O s 53 0.134062 3 O s + 12 1.233374 1 Zn px 13 0.934117 1 Zn py + 38 0.312497 2 O px 52 0.312497 3 O px + 34 -0.280929 2 O s 48 0.280929 3 O s + 9 -0.243708 1 Zn px 67 0.236675 4 O py + 81 0.236675 5 O py 62 -0.212766 4 O s - Vector 50 Occ=0.000000D+00 E=-4.937797D+00 - MO Center= 4.0D-06, 1.9D-11, 3.2D-08, r^2= 4.9D+00 + Vector 50 Occ=0.000000D+00 E= 6.772627D-01 Symmetry=e+ + MO Center= -7.5D-16, -8.5D-15, 7.6D-06, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.576816 2 O s 52 0.576815 3 O s - 40 0.506604 2 O px 54 -0.506603 3 O px - 39 -0.196328 2 O s 53 -0.196328 3 O s - 37 0.185087 2 O s 51 0.185087 3 O s - 36 0.151594 1 Zn d 2 50 -0.138567 2 O d 2 + 95 -0.522471 6 O py 109 0.522467 7 O py + 92 0.478820 6 O py 106 -0.478817 7 O py + 65 0.374960 4 O pz 79 -0.374960 5 O pz + 68 -0.347922 4 O pz 82 0.347922 5 O pz + 16 0.193095 1 Zn d -1 21 -0.169129 1 Zn d -1 - Vector 51 Occ=0.000000D+00 E=-4.850824D+00 - MO Center= 2.4D-11, -2.0D-06, 2.7D-11, r^2= 5.4D+00 + Vector 51 Occ=0.000000D+00 E= 6.772627D-01 Symmetry=e+ + MO Center= 5.7D-17, -5.1D-16, 7.6D-06, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.589201 6 O s 108 0.589202 7 O s - 97 0.515911 6 O py 111 -0.515912 7 O py - 93 0.188487 6 O s 95 -0.188749 6 O s - 107 0.188487 7 O s 109 -0.188749 7 O s - 36 -0.145855 1 Zn d 2 106 0.130251 6 O d 2 + 94 -0.522471 6 O px 108 0.522467 7 O px + 91 0.478820 6 O px 105 -0.478817 7 O px + 37 0.374960 2 O pz 51 -0.374960 3 O pz + 40 -0.347922 2 O pz 54 0.347922 3 O pz + 18 -0.193095 1 Zn d 1 23 0.169129 1 Zn d 1 - Vector 52 Occ=0.000000D+00 E=-4.849091D+00 - MO Center= 2.4D-11, 2.0D-06, 2.6D-11, r^2= 5.4D+00 + Vector 52 Occ=0.000000D+00 E= 7.549297D-01 Symmetry=a + MO Center= 6.9D-17, -1.9D-16, 2.7D-06, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.574270 6 O s 108 -0.574269 7 O s - 97 0.516331 6 O py 111 0.516330 7 O py - 93 0.187232 6 O s 107 -0.187232 7 O s - 106 0.131287 6 O d 2 120 -0.131287 7 O d 2 - 95 -0.118110 6 O s 109 0.118110 7 O s + 90 -0.927689 6 O s 104 0.927685 7 O s + 89 0.853986 6 O s 103 -0.853982 7 O s + 93 0.437378 6 O pz 96 -0.438324 6 O pz + 107 0.437379 7 O pz 110 -0.438325 7 O pz + 14 0.229135 1 Zn pz 88 0.160586 6 O s - Vector 53 Occ=0.000000D+00 E=-3.722732D+00 - MO Center= -2.8D-09, -2.3D-08, -1.6D-08, r^2= 3.8D+00 + Vector 53 Occ=0.000000D+00 E= 7.679270D-01 Symmetry=a + MO Center= -2.9D-16, 1.0D-16, -5.4D-06, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.966440 6 O s 109 0.966440 7 O s - 94 -0.782705 6 O s 108 -0.782705 7 O s - 67 -0.589895 4 O s 81 -0.589895 5 O s - 100 -0.589479 6 O py 114 0.589479 7 O py - 31 0.531232 1 Zn d 2 39 -0.461360 2 O s + 90 -0.935963 6 O s 104 -0.935963 7 O s + 89 0.902188 6 O s 103 0.902189 7 O s + 96 -0.344377 6 O pz 110 0.344380 7 O pz + 33 -0.314732 2 O s 47 -0.314732 3 O s + 61 -0.314732 4 O s 75 -0.314732 5 O s - Vector 54 Occ=0.000000D+00 E=-3.696674D+00 - MO Center= -3.1D-08, -3.4D-10, -6.3D-08, r^2= 3.7D+00 + Vector 54 Occ=0.000000D+00 E= 7.803518D-01 Symmetry=b + MO Center= -5.2D-16, -1.5D-14, -5.9D-11, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.983052 2 O s 53 0.983052 3 O s - 67 -0.917309 4 O s 81 -0.917309 5 O s - 38 -0.750956 2 O s 52 -0.750956 3 O s - 66 0.699206 4 O s 80 0.699206 5 O s - 29 0.581218 1 Zn d 0 43 -0.565376 2 O px + 36 0.466334 2 O py 50 -0.466334 3 O py + 63 0.466334 4 O px 77 -0.466334 5 O px + 39 -0.414100 2 O py 53 0.414100 3 O py + 66 -0.414100 4 O px 80 0.414100 5 O px + 15 0.223304 1 Zn d -2 20 -0.215099 1 Zn d -2 - Vector 55 Occ=0.000000D+00 E=-3.673521D+00 - MO Center= -2.4D-10, -4.6D-10, 7.6D-08, r^2= 3.7D+00 + Vector 55 Occ=0.000000D+00 E= 8.401888D-01 Symmetry=e+ + MO Center= -4.1D-17, 3.0D-16, -2.3D-06, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 1.761902 4 O s 81 -1.761902 5 O s - 18 1.738804 1 Zn pz 66 -1.051070 4 O s - 80 1.051070 5 O s 73 1.000654 4 O pz - 87 1.000654 5 O pz 70 -0.318881 4 O pz - 84 -0.318881 5 O pz 15 -0.303277 1 Zn pz + 94 0.657748 6 O px 108 0.657749 7 O px + 91 -0.513394 6 O px 105 -0.513395 7 O px + 12 -0.474486 1 Zn px 95 0.461532 6 O py + 109 0.461532 7 O py 92 -0.360241 6 O py + 106 -0.360241 7 O py 13 -0.332940 1 Zn py - Vector 56 Occ=0.000000D+00 E=-3.670518D+00 - MO Center= 3.4D-08, -4.1D-10, -4.9D-10, r^2= 3.7D+00 + Vector 56 Occ=0.000000D+00 E= 8.401888D-01 Symmetry=e+ + MO Center= -4.9D-16, 2.4D-16, -2.3D-06, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -1.760701 2 O s 53 1.760701 3 O s - 16 1.736453 1 Zn px 38 1.050783 2 O s - 52 -1.050783 3 O s 43 0.999942 2 O px - 57 0.999942 3 O px 40 -0.318634 2 O px - 54 -0.318634 3 O px 13 -0.303794 1 Zn px + 95 0.657748 6 O py 109 0.657749 7 O py + 92 -0.513394 6 O py 106 -0.513395 7 O py + 13 -0.474486 1 Zn py 94 -0.461532 6 O px + 108 -0.461532 7 O px 91 0.360241 6 O px + 105 0.360241 7 O px 12 0.332940 1 Zn px - Vector 57 Occ=0.000000D+00 E=-3.639003D+00 - MO Center= -1.6D-10, 2.0D-08, -5.2D-10, r^2= 3.9D+00 + Vector 57 Occ=0.000000D+00 E= 8.602509D-01 Symmetry=b + MO Center= -3.0D-14, 2.8D-14, 7.1D-07, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 -1.529711 6 O s 109 1.529711 7 O s - 17 1.409749 1 Zn py 94 0.986909 6 O s - 108 -0.986909 7 O s 100 0.899873 6 O py - 114 0.899873 7 O py 14 -0.324378 1 Zn py - 97 -0.323911 6 O py 111 -0.323911 7 O py + 33 0.713948 2 O s 47 0.713948 3 O s + 61 -0.713948 4 O s 75 -0.713948 5 O s + 34 -0.695585 2 O s 48 -0.695585 3 O s + 62 0.695585 4 O s 76 0.695585 5 O s + 38 -0.252401 2 O px 52 0.252401 3 O px - Vector 58 Occ=0.000000D+00 E=-3.420714D+00 - MO Center= 2.9D-11, 2.2D-09, 1.7D-09, r^2= 4.0D+00 + Vector 58 Occ=0.000000D+00 E= 8.792741D-01 Symmetry=e+ + MO Center= 3.6D-15, -2.9D-14, 4.0D-07, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.459129 1 Zn s 3 -1.568159 1 Zn s - 39 -1.069222 2 O s 53 -1.069222 3 O s - 67 -1.066671 4 O s 81 -1.066671 5 O s - 2 0.935492 1 Zn s 95 -0.926353 6 O s - 109 -0.926353 7 O s 38 0.651434 2 O s + 62 -0.890868 4 O s 76 0.890868 5 O s + 61 0.826778 4 O s 75 -0.826778 5 O s + 64 0.468866 4 O py 78 0.468866 5 O py + 67 -0.436228 4 O py 81 -0.436228 5 O py + 13 0.215313 1 Zn py 60 0.157495 4 O s - Vector 59 Occ=0.000000D+00 E=-3.262818D+00 - MO Center= -1.9D-11, -9.2D-10, -1.2D-09, r^2= 4.9D+00 + Vector 59 Occ=0.000000D+00 E= 8.792741D-01 Symmetry=e+ + MO Center= 3.0D-14, 3.4D-15, 4.0D-07, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.098363 1 Zn d -1 28 -0.428992 1 Zn d -1 - 69 0.165287 4 O py 83 -0.165287 5 O py - 98 -0.153884 6 O pz 112 0.153884 7 O pz - 23 0.080691 1 Zn d -1 75 -0.080948 4 O d -1 - 89 -0.080948 5 O d -1 103 -0.072592 6 O d -1 + 34 -0.890868 2 O s 48 0.890868 3 O s + 33 0.826778 2 O s 47 -0.826778 3 O s + 35 0.468866 2 O px 49 0.468866 3 O px + 38 -0.436228 2 O px 52 -0.436228 3 O px + 12 0.215313 1 Zn px 32 0.157495 2 O s - Vector 60 Occ=0.000000D+00 E=-3.260868D+00 - MO Center= -3.4D-10, -9.4D-10, -4.3D-11, r^2= 4.9D+00 + Vector 60 Occ=0.000000D+00 E= 9.262284D-01 Symmetry=b + MO Center= 6.3D-15, 8.7D-15, -5.8D-07, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.098948 1 Zn d -2 27 -0.429737 1 Zn d -2 - 41 -0.164768 2 O py 55 0.164768 3 O py - 96 -0.154085 6 O px 110 0.154085 7 O px - 22 0.081140 1 Zn d -2 46 -0.080404 2 O d -2 - 60 -0.080404 3 O d -2 102 -0.072809 6 O d -2 + 40 0.543180 2 O pz 54 0.543180 3 O pz + 68 -0.543180 4 O pz 82 -0.543180 5 O pz + 37 -0.471438 2 O pz 51 -0.471438 3 O pz + 65 0.471438 4 O pz 79 0.471438 5 O pz - Vector 61 Occ=0.000000D+00 E=-3.228769D+00 - MO Center= -3.4D-10, -2.5D-11, -1.3D-09, r^2= 4.9D+00 + Vector 61 Occ=0.000000D+00 E= 9.544437D-01 Symmetry=a + MO Center= 6.9D-15, -3.6D-15, -5.6D-08, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.048403 1 Zn d 1 30 -0.426597 1 Zn d 1 - 42 0.172665 2 O pz 56 -0.172665 3 O pz - 68 -0.173412 4 O px 82 0.173412 5 O px - 77 -0.088106 4 O d 1 91 -0.088106 5 O d 1 - 49 -0.087296 2 O d 1 63 -0.087296 3 O d 1 + 14 0.889379 1 Zn pz 40 -0.610701 2 O pz + 54 -0.610701 3 O pz 68 -0.610701 4 O pz + 82 -0.610701 5 O pz 37 0.456441 2 O pz + 51 0.456441 3 O pz 65 0.456441 4 O pz + 79 0.456441 5 O pz 90 -0.293339 6 O s - Vector 62 Occ=0.000000D+00 E=-2.786379D+00 - MO Center= -1.6D-09, 4.9D-11, -3.2D-09, r^2= 4.9D+00 + Vector 62 Occ=0.000000D+00 E= 9.618558D-01 Symmetry=a + MO Center= -6.1D-17, -2.7D-15, 2.5D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 -0.510953 4 O py 86 -0.510953 5 O py - 44 0.508324 2 O py 58 0.508324 3 O py - 41 -0.312578 2 O py 55 -0.312578 3 O py - 69 0.313884 4 O py 83 0.313884 5 O py - 75 -0.249494 4 O d -1 89 0.249494 5 O d -1 + 4 0.895320 1 Zn s 96 0.733559 6 O pz + 110 -0.733557 7 O pz 93 -0.542223 6 O pz + 107 0.542221 7 O pz 5 -0.437289 1 Zn s + 33 -0.319810 2 O s 47 -0.319810 3 O s + 61 -0.319810 4 O s 75 -0.319810 5 O s - Vector 63 Occ=0.000000D+00 E=-2.727973D+00 - MO Center= -3.0D-10, -3.2D-09, -5.0D-09, r^2= 5.1D+00 + Vector 63 Occ=0.000000D+00 E= 9.982443D-01 Symmetry=e+ + MO Center= -2.1D-14, 7.1D-15, 3.8D-06, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.562340 4 O px 85 0.562340 5 O px - 99 -0.453499 6 O px 113 -0.453499 7 O px - 68 -0.334005 4 O px 82 -0.334005 5 O px - 96 0.281646 6 O px 110 0.281646 7 O px - 77 -0.272627 4 O d 1 91 0.272627 5 O d 1 + 39 -0.608482 2 O py 53 -0.608482 3 O py + 13 0.574028 1 Zn py 66 0.521293 4 O px + 80 0.521293 5 O px 36 0.508606 2 O py + 50 0.508606 3 O py 12 -0.491776 1 Zn px + 63 -0.435728 4 O px 77 -0.435728 5 O px - Vector 64 Occ=0.000000D+00 E=-2.726688D+00 - MO Center= -2.3D-09, -3.1D-09, -3.7D-10, r^2= 5.1D+00 + Vector 64 Occ=0.000000D+00 E= 9.982443D-01 Symmetry=e+ + MO Center= 8.9D-15, 6.3D-15, 3.8D-06, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.561634 2 O pz 59 0.561634 3 O pz - 101 -0.454834 6 O pz 115 -0.454834 7 O pz - 42 -0.333583 2 O pz 56 -0.333583 3 O pz - 98 0.282217 6 O pz 112 0.282217 7 O pz - 49 0.271507 2 O d 1 63 -0.271507 3 O d 1 + 66 -0.608482 4 O px 80 -0.608482 5 O px + 12 0.574028 1 Zn px 39 -0.521293 2 O py + 53 -0.521293 3 O py 63 0.508606 4 O px + 77 0.508606 5 O px 13 0.491776 1 Zn py + 36 0.435728 2 O py 50 0.435728 3 O py - Vector 65 Occ=0.000000D+00 E=-2.533331D+00 - MO Center= 1.7D-09, -2.5D-11, 3.8D-09, r^2= 4.9D+00 + Vector 65 Occ=0.000000D+00 E= 1.002998D+00 Symmetry=e+ + MO Center= -7.7D-15, 1.9D-14, -9.6D-06, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.489291 2 O pz 59 -0.489291 3 O pz - 71 0.491621 4 O px 85 -0.491621 5 O px - 77 -0.323389 4 O d 1 91 -0.323389 5 O d 1 - 49 0.321033 2 O d 1 63 0.321033 3 O d 1 - 42 -0.311020 2 O pz 56 0.311020 3 O pz + 68 0.547862 4 O pz 82 -0.547862 5 O pz + 95 -0.470568 6 O py 109 0.470574 7 O py + 65 -0.455808 4 O pz 79 0.455808 5 O pz + 92 0.354955 6 O py 106 -0.354959 7 O py + 40 -0.304136 2 O pz 54 0.304136 3 O pz - Vector 66 Occ=0.000000D+00 E=-2.508113D+00 - MO Center= -2.1D-11, 9.5D-10, 6.9D-10, r^2= 5.0D+00 + Vector 66 Occ=0.000000D+00 E= 1.002998D+00 Symmetry=e+ + MO Center= -4.9D-15, 5.5D-15, -9.6D-06, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 0.565281 4 O py 86 -0.565281 5 O py - 101 0.424289 6 O pz 115 -0.424289 7 O pz - 75 0.351312 4 O d -1 89 0.351312 5 O d -1 - 69 -0.335275 4 O py 83 0.335275 5 O py - 98 -0.281709 6 O pz 112 0.281709 7 O pz + 40 0.547862 2 O pz 54 -0.547862 3 O pz + 94 -0.470568 6 O px 108 0.470574 7 O px + 37 -0.455808 2 O pz 51 0.455808 3 O pz + 91 0.354955 6 O px 105 -0.354959 7 O px + 68 0.304136 4 O pz 82 -0.304136 5 O pz - Vector 67 Occ=0.000000D+00 E=-2.505943D+00 - MO Center= 3.0D-10, 7.6D-10, -4.7D-11, r^2= 5.0D+00 + Vector 67 Occ=0.000000D+00 E= 1.047068D+00 Symmetry=a + MO Center= -3.0D-15, -2.8D-15, 4.7D-08, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.564689 2 O py 58 -0.564689 3 O py - 99 -0.425777 6 O px 113 0.425777 7 O px - 46 -0.349970 2 O d -2 60 -0.349970 3 O d -2 - 41 -0.335044 2 O py 55 0.335044 3 O py - 96 0.282152 6 O px 110 -0.282152 7 O px + 4 1.056564 1 Zn s 5 -0.862341 1 Zn s + 38 0.567807 2 O px 52 -0.567807 3 O px + 67 0.567807 4 O py 81 -0.567807 5 O py + 35 -0.425030 2 O px 49 0.425030 3 O px + 64 -0.425030 4 O py 78 0.425030 5 O py - Vector 68 Occ=0.000000D+00 E=-2.480837D+00 - MO Center= -1.5D-09, 4.9D-11, -3.7D-09, r^2= 5.1D+00 + Vector 68 Occ=0.000000D+00 E= 1.113169D+00 Symmetry=b + MO Center= 1.9D-15, -3.5D-14, -1.2D-07, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 2.077585 1 Zn d 2 95 1.739607 6 O s - 109 1.739607 7 O s 34 1.177955 1 Zn d 0 - 39 -0.856813 2 O s 53 -0.856813 3 O s - 67 -0.832266 4 O s 81 -0.832266 5 O s - 94 -0.510225 6 O s 108 -0.510225 7 O s + 38 0.467944 2 O px 52 -0.467944 3 O px + 67 -0.467944 4 O py 81 0.467944 5 O py + 35 -0.415291 2 O px 49 0.415291 3 O px + 64 0.415291 4 O py 78 -0.415291 5 O py + 33 0.356035 2 O s 47 0.356035 3 O s - Vector 69 Occ=0.000000D+00 E=-2.378886D+00 - MO Center= -2.2D-09, -2.5D-09, -4.8D-09, r^2= 5.1D+00 + Vector 69 Occ=0.000000D+00 E= 1.119301D+00 Symmetry=a + MO Center= 3.8D-15, 3.1D-15, 5.6D-10, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 2.020614 1 Zn d 0 67 -1.493791 4 O s - 81 -1.493791 5 O s 39 1.475458 2 O s - 53 1.475458 3 O s 36 -1.137329 1 Zn d 2 - 66 0.416181 4 O s 80 0.416181 5 O s - 38 -0.411372 2 O s 52 -0.411372 3 O s + 39 0.587209 2 O py 53 -0.587209 3 O py + 66 -0.587209 4 O px 80 0.587209 5 O px + 36 -0.489479 2 O py 50 0.489479 3 O py + 63 0.489479 4 O px 77 -0.489479 5 O px - Vector 70 Occ=0.000000D+00 E=-2.342919D+00 - MO Center= 8.5D-10, 7.2D-10, 2.8D-09, r^2= 5.3D+00 + Vector 70 Occ=0.000000D+00 E= 1.220708D+00 Symmetry=a + MO Center= -6.9D-16, -3.4D-15, 1.2D-06, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.145831 1 Zn py 95 -0.811751 6 O s - 109 0.811751 7 O s 44 -0.514173 2 O py - 58 -0.514173 3 O py 72 -0.510805 4 O py - 86 -0.510805 5 O py 94 0.464097 6 O s - 108 -0.464097 7 O s 14 -0.380981 1 Zn py + 14 1.444367 1 Zn pz 90 -1.376648 6 O s + 104 1.376647 7 O s 96 1.049932 6 O pz + 110 1.049931 7 O pz 89 0.910914 6 O s + 103 -0.910914 7 O s 93 -0.492109 6 O pz + 107 -0.492108 7 O pz 11 -0.152725 1 Zn pz - Vector 71 Occ=0.000000D+00 E=-2.324548D+00 - MO Center= 4.4D-10, 1.2D-09, -1.3D-09, r^2= 5.4D+00 + Vector 71 Occ=0.000000D+00 E= 1.368119D+00 Symmetry=e+ + MO Center= 1.5D-16, -2.4D-14, 3.3D-06, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.078732 1 Zn pz 67 0.805870 4 O s - 81 -0.805870 5 O s 101 -0.519739 6 O pz - 115 -0.519739 7 O pz 66 -0.443825 4 O s - 80 0.443825 5 O s 45 -0.430615 2 O pz - 59 -0.430615 3 O pz 15 -0.332093 1 Zn pz + 21 1.022100 1 Zn d -1 16 -0.619059 1 Zn d -1 + 68 -0.274481 4 O pz 82 0.274481 5 O pz + 95 -0.170170 6 O py 109 0.170169 7 O py + 65 0.168151 4 O pz 79 -0.168151 5 O pz + 92 0.101495 6 O py 106 -0.101495 7 O py - Vector 72 Occ=0.000000D+00 E=-2.323197D+00 - MO Center= -7.3D-10, 1.2D-09, 1.1D-09, r^2= 5.4D+00 + Vector 72 Occ=0.000000D+00 E= 1.368119D+00 Symmetry=e+ + MO Center= 2.1D-16, -1.7D-16, 3.3D-06, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.084179 1 Zn px 39 -0.808519 2 O s - 53 0.808519 3 O s 99 -0.521748 6 O px - 113 -0.521748 7 O px 38 0.444621 2 O s - 52 -0.444621 3 O s 71 -0.429939 4 O px - 85 -0.429939 5 O px 13 -0.334992 1 Zn px + 23 1.022100 1 Zn d 1 18 -0.619059 1 Zn d 1 + 40 0.274481 2 O pz 54 -0.274481 3 O pz + 94 0.170170 6 O px 108 -0.170169 7 O px + 37 -0.168151 2 O pz 51 0.168151 3 O pz + 91 -0.101495 6 O px 105 0.101495 7 O px - Vector 73 Occ=0.000000D+00 E=-2.216934D+00 - MO Center= 1.8D-10, 9.5D-10, -9.2D-08, r^2= 4.5D+00 + Vector 73 Occ=0.000000D+00 E= 1.370053D+00 Symmetry=e+ + MO Center= -4.5D-13, -4.1D-13, -3.6D-06, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 0.651051 4 O d -2 88 0.651051 5 O d -2 - 32 0.398287 1 Zn d -2 99 -0.298294 6 O px - 113 0.298294 7 O px 44 -0.225575 2 O py - 58 0.225575 3 O py 102 0.143551 6 O d -2 - 116 0.143551 7 O d -2 96 0.131051 6 O px + 13 1.396306 1 Zn py 62 -1.320138 4 O s + 76 1.320138 5 O s 12 0.944897 1 Zn px + 67 0.934642 4 O py 81 0.934642 5 O py + 34 -0.893353 2 O s 48 0.893353 3 O s + 61 0.822152 4 O s 75 -0.822152 5 O s - Vector 74 Occ=0.000000D+00 E=-2.213873D+00 - MO Center= -4.0D-08, 8.7D-10, 3.0D-10, r^2= 4.5D+00 + Vector 74 Occ=0.000000D+00 E= 1.370053D+00 Symmetry=e+ + MO Center= 7.0D-13, -3.8D-13, -3.6D-06, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.649877 2 O d -1 61 0.649877 3 O d -1 - 33 0.403470 1 Zn d -1 101 -0.301232 6 O pz - 115 0.301232 7 O pz 72 0.226502 4 O py - 86 -0.226502 5 O py 103 0.145648 6 O d -1 - 117 0.145648 7 O d -1 98 0.132325 6 O pz + 12 1.396306 1 Zn px 34 -1.320138 2 O s + 48 1.320138 3 O s 13 -0.944897 1 Zn py + 38 0.934642 2 O px 52 0.934642 3 O px + 62 0.893353 4 O s 76 -0.893353 5 O s + 33 0.822152 2 O s 47 -0.822152 3 O s - Vector 75 Occ=0.000000D+00 E=-2.177258D+00 - MO Center= 4.9D-12, 7.1D-12, 9.1D-08, r^2= 4.4D+00 + Vector 75 Occ=0.000000D+00 E= 1.375442D+00 Symmetry=a + MO Center= -2.5D-13, 9.9D-13, -1.2D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 0.707093 4 O d -2 88 -0.707093 5 O d -2 + 4 1.732129 1 Zn s 34 -1.304774 2 O s + 48 -1.304774 3 O s 62 -1.304774 4 O s + 76 -1.304774 5 O s 90 -1.201669 6 O s + 104 -1.201671 7 O s 5 0.968223 1 Zn s + 33 0.788911 2 O s 47 0.788911 3 O s - Vector 76 Occ=0.000000D+00 E=-2.175922D+00 - MO Center= 4.0D-13, 6.3D-11, -1.1D-08, r^2= 4.4D+00 + Vector 76 Occ=0.000000D+00 E= 1.383191D+00 Symmetry=b + MO Center= 8.8D-15, 1.5D-14, 4.8D-10, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.702919 4 O d 2 92 -0.702919 5 O d 2 - 49 0.058398 2 O d 1 63 -0.058398 3 O d 1 - 103 0.043058 6 O d -1 117 -0.043058 7 O d -1 - 101 -0.027907 6 O pz 115 -0.027907 7 O pz + 20 1.021930 1 Zn d -2 15 -0.611923 1 Zn d -2 + 39 -0.243428 2 O py 53 0.243428 3 O py + 66 -0.243428 4 O px 80 0.243428 5 O px + 36 0.152724 2 O py 50 -0.152724 3 O py + 63 0.152724 4 O px 77 -0.152724 5 O px - Vector 77 Occ=0.000000D+00 E=-2.173580D+00 - MO Center= 3.9D-08, 5.6D-12, 3.5D-11, r^2= 4.4D+00 + Vector 77 Occ=0.000000D+00 E= 1.597054D+00 Symmetry=a + MO Center= -5.9D-16, -6.6D-14, -4.6D-07, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.707093 2 O d -1 61 -0.707093 3 O d -1 + 22 1.064754 1 Zn d 0 17 -0.512795 1 Zn d 0 + 34 0.422046 2 O s 48 0.422046 3 O s + 62 0.422046 4 O s 76 0.422046 5 O s + 96 0.385230 6 O pz 110 -0.385230 7 O pz + 90 -0.361029 6 O s 104 -0.361030 7 O s - Vector 78 Occ=0.000000D+00 E=-2.172315D+00 - MO Center= -5.3D-09, 5.9D-11, 7.7D-12, r^2= 4.4D+00 + Vector 78 Occ=0.000000D+00 E= 1.614474D+00 Symmetry=b + MO Center= -3.5D-15, -1.9D-13, -3.1D-08, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.606125 2 O d 0 62 -0.606125 3 O d 0 - 50 0.355952 2 O d 2 64 -0.355952 3 O d 2 - 77 0.059016 4 O d 1 91 -0.059016 5 O d 1 - 102 -0.043004 6 O d -2 116 0.043004 7 O d -2 - 99 0.027347 6 O px 113 0.027347 7 O px + 24 1.085813 1 Zn d 2 19 -0.515612 1 Zn d 2 + 34 -0.488940 2 O s 48 -0.488940 3 O s + 62 0.488940 4 O s 76 0.488940 5 O s + 38 0.422542 2 O px 52 -0.422542 3 O px + 67 -0.422542 4 O py 81 0.422542 5 O py - Vector 79 Occ=0.000000D+00 E=-2.115579D+00 - MO Center= 8.0D-09, -2.3D-08, 1.7D-08, r^2= 4.7D+00 + Vector 79 Occ=0.000000D+00 E= 2.418587D+00 Symmetry=b + MO Center= 8.8D-17, 5.7D-17, 2.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.640488 1 Zn d 0 39 0.472755 2 O s - 53 0.472755 3 O s 67 -0.465508 4 O s - 81 -0.465508 5 O s 104 0.406997 6 O d 0 - 118 0.406997 7 O d 0 36 -0.383826 1 Zn d 2 - 78 0.359208 4 O d 2 92 0.359208 5 O d 2 + 97 0.710513 6 O d -2 111 -0.703684 7 O d -2 - Vector 80 Occ=0.000000D+00 E=-2.107820D+00 - MO Center= -2.1D-10, -3.7D-08, -4.7D-10, r^2= 4.8D+00 + Vector 80 Occ=0.000000D+00 E= 2.418804D+00 Symmetry=b + MO Center= 9.3D-17, -2.1D-16, -2.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.702667 1 Zn d 1 105 0.563464 6 O d 1 - 119 0.563464 7 O d 1 45 0.360699 2 O pz - 59 -0.360699 3 O pz 71 -0.357425 4 O px - 85 0.357425 5 O px 49 0.252958 2 O d 1 - 63 0.252958 3 O d 1 77 0.252755 4 O d 1 + 111 0.710404 7 O d -2 97 0.703574 6 O d -2 - Vector 81 Occ=0.000000D+00 E=-2.035639D+00 - MO Center= -3.2D-11, 2.3D-08, -7.4D-11, r^2= 4.8D+00 + Vector 81 Occ=0.000000D+00 E= 2.420142D+00 Symmetry=b + MO Center= 1.7D-17, 5.4D-17, 2.3D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 0.608000 6 O d 0 118 -0.608000 7 O d 0 - 106 -0.350349 6 O d 2 120 0.350349 7 O d 2 - 75 -0.059980 4 O d -1 89 0.059980 5 O d -1 - 46 -0.058925 2 O d -2 60 0.058925 3 O d -2 + 101 0.710894 6 O d 2 115 -0.703126 7 O d 2 - Vector 82 Occ=0.000000D+00 E=-2.034571D+00 - MO Center= 3.8D-12, 2.5D-08, 9.2D-12, r^2= 4.8D+00 + Vector 82 Occ=0.000000D+00 E= 2.420333D+00 Symmetry=b + MO Center= -5.0D-16, -4.0D-16, -2.3D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.707107 6 O d 1 119 -0.707107 7 O d 1 + 115 0.710632 7 O d 2 101 0.702861 6 O d 2 - Vector 83 Occ=0.000000D+00 E=-1.948678D+00 - MO Center= -2.4D-08, -1.1D-09, -1.4D-07, r^2= 5.0D+00 + Vector 83 Occ=0.000000D+00 E= 2.441752D+00 Symmetry=e+ + MO Center= -8.1D-15, -1.1D-14, 3.1D-05, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.672831 1 Zn s 4 0.556724 1 Zn s - 3 -0.550639 1 Zn s 76 -0.527845 4 O d 0 - 90 -0.527845 5 O d 0 67 -0.350528 4 O s - 81 -0.350528 5 O s 50 -0.345438 2 O d 2 - 64 -0.345438 3 O d 2 95 -0.344996 6 O s + 100 0.653912 6 O d 1 114 0.653902 7 O d 1 + 98 -0.236212 6 O d -1 112 -0.236208 7 O d -1 + 44 -0.110792 2 O d 1 58 -0.110792 3 O d 1 + 23 0.104116 1 Zn d 1 18 -0.054037 1 Zn d 1 + 70 0.040021 4 O d -1 84 0.040021 5 O d -1 - Vector 84 Occ=0.000000D+00 E=-1.941935D+00 - MO Center= -2.5D-08, 1.1D-08, -4.5D-08, r^2= 4.8D+00 + Vector 84 Occ=0.000000D+00 E= 2.441752D+00 Symmetry=e+ + MO Center= 1.3D-15, -7.6D-14, 3.1D-05, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.519308 1 Zn d 1 77 0.418129 4 O d 1 - 91 0.418129 5 O d 1 49 0.415247 2 O d 1 - 63 0.415247 3 O d 1 105 -0.376351 6 O d 1 - 119 -0.376351 7 O d 1 45 0.124847 2 O pz - 59 -0.124847 3 O pz 71 -0.118288 4 O px + 98 0.653912 6 O d -1 112 0.653902 7 O d -1 + 100 0.236212 6 O d 1 114 0.236208 7 O d 1 + 70 -0.110792 4 O d -1 84 -0.110792 5 O d -1 + 21 0.104116 1 Zn d -1 16 -0.054037 1 Zn d -1 + 44 -0.040021 2 O d 1 58 -0.040021 3 O d 1 - Vector 85 Occ=0.000000D+00 E=-1.935256D+00 - MO Center= 2.2D-08, -1.9D-08, -3.3D-07, r^2= 4.8D+00 + Vector 85 Occ=0.000000D+00 E= 2.447345D+00 Symmetry=e+ + MO Center= -5.9D-16, -3.7D-14, -3.1D-05, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.832623 1 Zn pz 76 0.575030 4 O d 0 - 90 -0.575030 5 O d 0 67 0.378396 4 O s - 81 -0.378396 5 O s 73 0.328016 4 O pz - 87 0.328016 5 O pz 49 -0.320748 2 O d 1 - 63 0.320748 3 O d 1 15 -0.243858 1 Zn pz + 98 0.526808 6 O d -1 112 -0.526817 7 O d -1 + 100 0.422286 6 O d 1 114 -0.422293 7 O d 1 + 13 0.154417 1 Zn py 12 -0.123780 1 Zn px + 73 -0.110754 4 O d 2 87 0.110754 5 O d 2 + 62 -0.093658 4 O s 76 0.093658 5 O s - Vector 86 Occ=0.000000D+00 E=-1.932946D+00 - MO Center= -3.9D-05, -1.9D-08, 3.9D-08, r^2= 4.8D+00 + Vector 86 Occ=0.000000D+00 E= 2.447345D+00 Symmetry=e+ + MO Center= -5.3D-15, -3.9D-14, -3.1D-05, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.822270 1 Zn px 50 -0.498306 2 O d 2 - 64 0.498320 3 O d 2 39 -0.375923 2 O s - 53 0.375927 3 O s 77 0.328634 4 O d 1 - 91 -0.328634 5 O d 1 43 0.325776 2 O px - 57 0.325781 3 O px 48 0.281142 2 O d 0 + 100 0.526808 6 O d 1 114 -0.526817 7 O d 1 + 98 -0.422286 6 O d -1 112 0.422293 7 O d -1 + 12 -0.154417 1 Zn px 13 -0.123780 1 Zn py + 45 -0.110754 2 O d 2 59 0.110754 3 O d 2 + 34 0.093658 2 O s 48 -0.093658 3 O s - Vector 87 Occ=0.000000D+00 E=-1.932927D+00 - MO Center= 3.9D-05, 6.0D-10, 4.6D-07, r^2= 4.9D+00 + Vector 87 Occ=0.000000D+00 E= 2.479689D+00 Symmetry=a + MO Center= -2.4D-14, -2.7D-13, -4.0D-06, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.447195 2 O d 2 64 0.447180 3 O d 2 - 76 -0.424250 4 O d 0 90 -0.424251 5 O d 0 - 48 -0.297033 2 O d 0 62 -0.297024 3 O d 0 - 29 0.198497 1 Zn d 0 40 0.192697 2 O px - 54 -0.192690 3 O px 43 -0.180293 2 O px + 99 0.614065 6 O d 0 113 -0.614066 7 O d 0 + 14 -0.263849 1 Zn pz 44 -0.248272 2 O d 1 + 58 0.248272 3 O d 1 70 0.248272 4 O d -1 + 84 -0.248272 5 O d -1 90 0.188545 6 O s + 104 -0.188546 7 O s 96 -0.143251 6 O pz - Vector 88 Occ=0.000000D+00 E=-1.923202D+00 - MO Center= 5.4D-10, 1.6D-08, -3.5D-08, r^2= 4.9D+00 + Vector 88 Occ=0.000000D+00 E= 2.566540D+00 Symmetry=b + MO Center= -3.3D-13, -3.5D-12, -9.1D-09, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.670327 1 Zn d -1 75 0.506102 4 O d -1 - 89 0.506102 5 O d -1 103 0.413845 6 O d -1 - 117 0.413845 7 O d -1 101 -0.324908 6 O pz - 115 0.324908 7 O pz 47 -0.210332 2 O d -1 - 61 -0.210332 3 O d -1 98 0.166483 6 O pz + 44 0.499978 2 O d 1 58 -0.499978 3 O d 1 + 70 0.499978 4 O d -1 84 -0.499978 5 O d -1 - Vector 89 Occ=0.000000D+00 E=-1.921332D+00 - MO Center= -1.3D-08, 1.6D-08, 1.2D-09, r^2= 4.9D+00 + Vector 89 Occ=0.000000D+00 E= 2.586718D+00 Symmetry=e+ + MO Center= -2.8D-13, -1.3D-11, -1.7D-08, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.675521 1 Zn d -2 46 0.505890 2 O d -2 - 60 0.505890 3 O d -2 102 0.416317 6 O d -2 - 116 0.416317 7 O d -2 99 -0.324821 6 O px - 113 0.324821 7 O px 74 -0.207611 4 O d -2 - 88 -0.207611 5 O d -2 96 0.166382 6 O px + 71 0.592317 4 O d 0 85 -0.592317 5 O d 0 + 41 -0.379959 2 O d -2 55 0.379959 3 O d -2 + 13 0.117411 1 Zn py 62 -0.095277 4 O s + 76 0.095277 5 O s 67 0.070830 4 O py + 81 0.070830 5 O py 98 0.049776 6 O d -1 - Vector 90 Occ=0.000000D+00 E=-1.906697D+00 - MO Center= 3.4D-09, -2.7D-08, 3.8D-09, r^2= 5.3D+00 + Vector 90 Occ=0.000000D+00 E= 2.586718D+00 Symmetry=e+ + MO Center= -1.1D-12, -2.5D-12, -1.7D-08, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 0.548251 6 O d 2 120 0.548251 7 O d 2 - 36 -0.436943 1 Zn d 2 5 0.402101 1 Zn s - 95 -0.354073 6 O s 109 -0.354073 7 O s - 104 0.312368 6 O d 0 118 0.312368 7 O d 0 - 100 0.254157 6 O py 114 -0.254157 7 O py + 43 0.592317 2 O d 0 57 -0.592317 3 O d 0 + 69 -0.379959 4 O d -2 83 0.379959 5 O d -2 + 12 0.117411 1 Zn px 34 -0.095277 2 O s + 48 0.095277 3 O s 38 0.070830 2 O px + 52 0.070830 3 O px 100 -0.049776 6 O d 1 - Vector 91 Occ=0.000000D+00 E=-1.895724D+00 - MO Center= 7.2D-09, 2.5D-08, 2.3D-08, r^2= 5.0D+00 + Vector 91 Occ=0.000000D+00 E= 2.592483D+00 Symmetry=e+ + MO Center= 1.2D-12, -6.7D-10, -2.1D-08, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 0.414326 6 O d 2 120 -0.414326 7 O d 2 - 17 0.400118 1 Zn py 75 -0.363810 4 O d -1 - 89 0.363810 5 O d -1 46 0.351849 2 O d -2 - 60 -0.351849 3 O d -2 104 0.236641 6 O d 0 - 118 -0.236641 7 O d 0 95 -0.211771 6 O s + 72 0.683991 4 O d 1 86 0.683991 5 O d 1 + 44 0.178135 2 O d 1 58 0.178135 3 O d 1 + 23 0.031504 1 Zn d 1 - Vector 92 Occ=0.000000D+00 E=-1.813963D+00 - MO Center= 8.4D-10, -1.3D-10, 2.4D-09, r^2= 5.4D+00 + Vector 92 Occ=0.000000D+00 E= 2.592483D+00 Symmetry=e+ + MO Center= -6.0D-11, 2.7D-13, -2.1D-08, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.417549 4 O d -1 89 -0.417549 5 O d -1 - 46 0.411132 2 O d -2 60 -0.411132 3 O d -2 - 72 -0.317466 4 O py 86 -0.317466 5 O py - 44 0.287575 2 O py 58 0.287575 3 O py - 104 0.082806 6 O d 0 118 -0.082806 7 O d 0 + 42 0.683991 2 O d -1 56 0.683991 3 O d -1 + 70 0.178135 4 O d -1 84 0.178135 5 O d -1 + 21 0.031504 1 Zn d -1 - Vector 93 Occ=0.000000D+00 E=-1.808748D+00 - MO Center= 1.2D-09, 1.3D-10, -1.6D-08, r^2= 5.6D+00 + Vector 93 Occ=0.000000D+00 E= 2.592812D+00 Symmetry=b + MO Center= 4.1D-11, 4.7D-10, -2.6D-09, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.502724 4 O d 1 91 -0.502724 5 O d 1 - 71 0.495298 4 O px 85 0.495298 5 O px - 16 -0.409557 1 Zn px 50 0.165521 2 O d 2 - 64 -0.165521 3 O d 2 48 -0.150444 2 O d 0 - 62 0.150444 3 O d 0 13 0.119280 1 Zn px + 42 0.500000 2 O d -1 56 -0.500000 3 O d -1 + 72 -0.500000 4 O d 1 86 0.500000 5 O d 1 - Vector 94 Occ=0.000000D+00 E=-1.806763D+00 - MO Center= -7.3D-09, 1.2D-10, 2.6D-09, r^2= 5.6D+00 + Vector 94 Occ=0.000000D+00 E= 2.593281D+00 Symmetry=a + MO Center= 1.8D-11, 2.0D-10, 2.1D-10, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 -0.508804 2 O d 1 63 0.508804 3 O d 1 - 45 0.492082 2 O pz 59 0.492082 3 O pz - 18 -0.394812 1 Zn pz 76 -0.208731 4 O d 0 - 90 0.208731 5 O d 0 42 -0.115598 2 O pz - 56 -0.115598 3 O pz 15 0.114652 1 Zn pz + 42 0.500000 2 O d -1 56 -0.500000 3 O d -1 + 72 0.500000 4 O d 1 86 -0.500000 5 O d 1 - Vector 95 Occ=0.000000D+00 E=-1.787909D+00 - MO Center= 1.6D-10, 2.0D-09, -1.6D-09, r^2= 5.7D+00 + Vector 95 Occ=0.000000D+00 E= 2.598031D+00 Symmetry=a + MO Center= 3.3D-13, 4.1D-12, 8.5D-08, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.603598 1 Zn py 106 0.392747 6 O d 2 - 120 -0.392747 7 O d 2 44 -0.386154 2 O py - 58 -0.386154 3 O py 72 -0.362682 4 O py - 86 -0.362682 5 O py 46 -0.244308 2 O d -2 - 60 0.244308 3 O d -2 104 0.223373 6 O d 0 + 43 0.462352 2 O d 0 57 0.462352 3 O d 0 + 71 0.462352 4 O d 0 85 0.462352 5 O d 0 + 4 0.236810 1 Zn s 45 0.167366 2 O d 2 + 59 0.167366 3 O d 2 73 -0.167366 4 O d 2 + 87 -0.167366 5 O d 2 99 -0.128353 6 O d 0 - Vector 96 Occ=0.000000D+00 E=-1.733856D+00 - MO Center= 1.0D-08, 1.9D-11, 2.3D-08, r^2= 5.7D+00 + Vector 96 Occ=0.000000D+00 E= 2.601786D+00 Symmetry=b + MO Center= -3.4D-14, -8.2D-13, 1.8D-11, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.417838 4 O px 85 -0.417838 5 O px - 45 0.411352 2 O pz 59 -0.411352 3 O pz - 49 -0.368253 2 O d 1 63 -0.368253 3 O d 1 - 77 0.362968 4 O d 1 91 0.362968 5 O d 1 - 68 -0.117369 4 O px 82 0.117369 5 O px + 43 0.439279 2 O d 0 57 0.439279 3 O d 0 + 71 -0.439279 4 O d 0 85 -0.439279 5 O d 0 + 45 0.238146 2 O d 2 59 0.238146 3 O d 2 + 73 0.238146 4 O d 2 87 0.238146 5 O d 2 + 24 0.050072 1 Zn d 2 34 -0.033422 2 O s - Vector 97 Occ=0.000000D+00 E=-1.730645D+00 - MO Center= 1.2D-10, -7.0D-08, 2.6D-10, r^2= 5.9D+00 + Vector 97 Occ=0.000000D+00 E= 2.611057D+00 Symmetry=a + MO Center= -1.3D-12, -1.6D-11, -4.4D-09, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 0.564921 6 O d -1 117 -0.564921 7 O d -1 - 101 0.438598 6 O pz 115 0.438598 7 O pz - 18 -0.259148 1 Zn pz 21 0.123517 1 Zn pz - 76 -0.118915 4 O d 0 90 0.118915 5 O d 0 - 98 -0.093727 6 O pz 112 -0.093727 7 O pz + 41 0.499889 2 O d -2 55 0.499889 3 O d -2 + 69 -0.499889 4 O d -2 83 -0.499889 5 O d -2 + 39 -0.027471 2 O py 53 0.027471 3 O py + 66 0.027471 4 O px 80 -0.027471 5 O px - Vector 98 Occ=0.000000D+00 E=-1.730350D+00 - MO Center= 7.8D-11, -6.8D-08, 1.5D-10, r^2= 5.9D+00 + Vector 98 Occ=0.000000D+00 E= 2.612404D+00 Symmetry=e+ + MO Center= -5.6D-13, 2.5D-12, -7.7D-08, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.564035 6 O d -2 116 -0.564035 7 O d -2 - 99 0.439472 6 O px 113 0.439472 7 O px - 16 -0.262979 1 Zn px 19 0.123843 1 Zn px - 50 0.119803 2 O d 2 64 -0.119803 3 O d 2 - 96 -0.094219 6 O px 110 -0.094219 7 O px + 70 0.659333 4 O d -1 84 0.659333 5 O d -1 + 21 0.205314 1 Zn d -1 42 -0.175686 2 O d -1 + 56 -0.175686 3 O d -1 44 -0.121373 2 O d 1 + 58 -0.121373 3 O d 1 98 0.109499 6 O d -1 + 112 0.109499 7 O d -1 16 -0.102719 1 Zn d -1 - Vector 99 Occ=0.000000D+00 E=-1.699018D+00 - MO Center= 1.4D-11, 7.2D-08, 1.1D-08, r^2= 5.9D+00 + Vector 99 Occ=0.000000D+00 E= 2.612404D+00 Symmetry=e+ + MO Center= 9.1D-13, 1.2D-12, -7.7D-08, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 0.467590 4 O py 86 -0.467590 5 O py - 103 0.464725 6 O d -1 117 0.464725 7 O d -1 - 101 0.291479 6 O pz 115 -0.291479 7 O pz - 75 -0.287670 4 O d -1 89 -0.287670 5 O d -1 - 33 0.218317 1 Zn d -1 69 -0.134134 4 O py + 44 0.659333 2 O d 1 58 0.659333 3 O d 1 + 23 0.205314 1 Zn d 1 72 -0.175686 4 O d 1 + 86 -0.175686 5 O d 1 70 0.121373 4 O d -1 + 84 0.121373 5 O d -1 100 0.109499 6 O d 1 + 114 0.109499 7 O d 1 18 -0.102719 1 Zn d 1 - Vector 100 Occ=0.000000D+00 E=-1.697931D+00 - MO Center= 4.9D-09, 7.0D-08, 2.8D-11, r^2= 5.9D+00 + Vector 100 Occ=0.000000D+00 E= 2.614550D+00 Symmetry=e+ + MO Center= 3.1D-12, 1.7D-11, 8.3D-08, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.464689 2 O py 58 -0.464689 3 O py - 102 -0.462728 6 O d -2 116 -0.462728 7 O d -2 - 99 -0.295127 6 O px 113 0.295127 7 O px - 46 0.290453 2 O d -2 60 0.290453 3 O d -2 - 32 -0.211291 1 Zn d -2 41 -0.133065 2 O py + 45 0.472630 2 O d 2 59 -0.472630 3 O d 2 + 69 0.427437 4 O d -2 83 -0.427437 5 O d -2 + 43 0.296040 2 O d 0 57 -0.296040 3 O d 0 + 73 0.051558 4 O d 2 87 -0.051558 5 O d 2 + 41 -0.046628 2 O d -2 55 0.046628 3 O d -2 - Vector 101 Occ=0.000000D+00 E=-1.627667D+00 - MO Center= 6.6D-10, 8.8D-10, 1.5D-09, r^2= 5.6D+00 + Vector 101 Occ=0.000000D+00 E= 2.614550D+00 Symmetry=e+ + MO Center= -9.7D-13, 8.8D-12, 8.3D-08, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 2.679059 1 Zn d 2 95 2.293825 6 O s - 109 2.293825 7 O s 34 1.512546 1 Zn d 0 - 39 -1.035308 2 O s 53 -1.035308 3 O s - 67 -0.998017 4 O s 81 -0.998017 5 O s - 94 -0.700127 6 O s 108 -0.700127 7 O s + 73 0.472630 4 O d 2 87 -0.472630 5 O d 2 + 41 -0.427437 2 O d -2 55 0.427437 3 O d -2 + 71 -0.296040 4 O d 0 85 0.296040 5 O d 0 + 45 -0.051558 2 O d 2 59 0.051558 3 O d 2 + 69 -0.046628 4 O d -2 83 0.046628 5 O d -2 - Vector 102 Occ=0.000000D+00 E=-1.571077D+00 - MO Center= 2.3D-10, 2.6D-09, 4.9D-10, r^2= 5.8D+00 + Vector 102 Occ=0.000000D+00 E= 2.642560D+00 Symmetry=a + MO Center= 3.6D-14, 4.2D-13, 2.2D-06, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 2.782632 1 Zn d 0 67 -2.014981 4 O s - 81 -2.014981 5 O s 39 1.994563 2 O s - 53 1.994563 3 O s 36 -1.574162 1 Zn d 2 - 66 0.555255 4 O s 80 0.555255 5 O s - 38 -0.549827 2 O s 52 -0.549827 3 O s + 4 0.779613 1 Zn s 99 -0.632154 6 O d 0 + 113 -0.632153 7 O d 0 22 0.337609 1 Zn d 0 + 90 -0.329547 6 O s 104 -0.329548 7 O s + 96 0.284035 6 O pz 110 -0.284035 7 O pz + 45 -0.208000 2 O d 2 59 -0.208000 3 O d 2 - Vector 103 Occ=0.000000D+00 E=-1.460426D+00 - MO Center= 1.1D-10, 2.3D-09, 1.4D-09, r^2= 6.6D+00 + Vector 103 Occ=0.000000D+00 E= 2.681901D+00 Symmetry=b + MO Center= 1.0D-13, 1.0D-12, -4.3D-09, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.534761 1 Zn d -1 101 -0.944202 6 O pz - 115 0.944202 7 O pz 72 0.929658 4 O py - 86 -0.929658 5 O py 98 0.274603 6 O pz - 112 -0.274603 7 O pz 69 -0.254175 4 O py - 83 0.254175 5 O py 47 -0.181316 2 O d -1 + 41 0.495731 2 O d -2 55 0.495731 3 O d -2 + 69 0.495731 4 O d -2 83 0.495731 5 O d -2 + 20 0.257926 1 Zn d -2 15 -0.127857 1 Zn d -2 - Vector 104 Occ=0.000000D+00 E=-1.459889D+00 - MO Center= 6.3D-10, 2.4D-09, 2.4D-10, r^2= 6.6D+00 + Vector 104 Occ=0.000000D+00 E= 2.742638D+00 Symmetry=a + MO Center= 7.7D-14, 8.8D-13, 1.7D-06, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.534874 1 Zn d -2 99 -0.943366 6 O px - 113 0.943366 7 O px 44 -0.930909 2 O py - 58 0.930909 3 O py 96 0.274313 6 O px - 110 -0.274313 7 O px 41 0.254580 2 O py - 55 -0.254580 3 O py 27 -0.180424 1 Zn d -2 + 14 0.791208 1 Zn pz 90 -0.480740 6 O s + 104 0.480739 7 O s 44 -0.439848 2 O d 1 + 58 0.439848 3 O d 1 70 0.439848 4 O d -1 + 84 -0.439848 5 O d -1 99 -0.361842 6 O d 0 + 113 0.361841 7 O d 0 96 0.341535 6 O pz - Vector 105 Occ=0.000000D+00 E=-1.452158D+00 - MO Center= 6.2D-10, 4.0D-10, 1.4D-09, r^2= 6.4D+00 + Vector 105 Occ=0.000000D+00 E= 2.824342D+00 Symmetry=e+ + MO Center= 7.6D-14, -9.9D-13, -5.2D-08, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.663705 1 Zn d 1 45 0.972386 2 O pz - 59 -0.972386 3 O pz 71 -0.970436 4 O px - 85 0.970436 5 O px 42 -0.262594 2 O pz - 56 0.262594 3 O pz 68 0.261925 4 O px - 82 -0.261925 5 O px 105 -0.206284 6 O d 1 + 13 0.984151 1 Zn py 62 -0.652660 4 O s + 76 0.652660 5 O s 73 0.510021 4 O d 2 + 87 -0.510021 5 O d 2 67 0.437336 4 O py + 81 0.437336 5 O py 41 0.405873 2 O d -2 + 55 -0.405873 3 O d -2 61 0.309515 4 O s - Vector 106 Occ=0.000000D+00 E=-1.220084D+00 - MO Center= -4.5D-10, -9.9D-10, -1.1D-09, r^2= 9.3D+00 + Vector 106 Occ=0.000000D+00 E= 2.824342D+00 Symmetry=e+ + MO Center= -1.6D-13, 5.7D-13, -5.2D-08, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.581879 1 Zn s 39 -1.355658 2 O s - 53 -1.355658 3 O s 67 -1.350851 4 O s - 81 -1.350851 5 O s 4 -0.963216 1 Zn s - 95 -0.687296 6 O s 109 -0.687296 7 O s - 38 0.535715 2 O s 52 0.535715 3 O s + 12 0.984151 1 Zn px 34 -0.652660 2 O s + 48 0.652660 3 O s 45 -0.510021 2 O d 2 + 59 0.510021 3 O d 2 38 0.437336 2 O px + 52 0.437336 3 O px 69 0.405873 4 O d -2 + 83 -0.405873 5 O d -2 33 0.309515 2 O s - Vector 107 Occ=0.000000D+00 E=-4.807141D-01 - MO Center= 1.7D-10, 1.2D-09, 3.5D-10, r^2= 1.1D+01 + Vector 107 Occ=0.000000D+00 E= 2.904960D+00 Symmetry=a + MO Center= 1.2D-13, 9.9D-13, 3.1D-07, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.886443 1 Zn py 95 -1.100787 6 O s - 109 1.100787 7 O s 94 0.424925 6 O s - 108 -0.424925 7 O s 44 -0.415556 2 O py - 58 -0.415556 3 O py 72 -0.415428 4 O py - 86 -0.415428 5 O py 41 0.118869 2 O py + 4 0.726268 1 Zn s 22 -0.601173 1 Zn d 0 + 45 -0.419918 2 O d 2 59 -0.419918 3 O d 2 + 73 0.419918 4 O d 2 87 0.419918 5 O d 2 + 34 -0.331123 2 O s 48 -0.331123 3 O s + 62 -0.331123 4 O s 76 -0.331123 5 O s - Vector 108 Occ=0.000000D+00 E=-4.067567D-01 - MO Center= 1.6D-10, 3.3D-10, 1.1D-09, r^2= 1.1D+01 + Vector 108 Occ=0.000000D+00 E= 3.019861D+00 Symmetry=b + MO Center= 5.1D-14, 4.0D-13, -4.8D-09, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.872751 1 Zn pz 67 1.098650 4 O s - 81 -1.098650 5 O s 66 -0.421449 4 O s - 80 0.421449 5 O s 101 -0.407654 6 O pz - 115 -0.407654 7 O pz 45 -0.399275 2 O pz - 59 -0.399275 3 O pz 98 0.120813 6 O pz + 24 0.752778 1 Zn d 2 45 -0.425000 2 O d 2 + 59 -0.425000 3 O d 2 73 -0.425000 4 O d 2 + 87 -0.425000 5 O d 2 19 -0.300645 1 Zn d 2 + 34 -0.269923 2 O s 48 -0.269923 3 O s + 62 0.269923 4 O s 76 0.269923 5 O s - Vector 109 Occ=0.000000D+00 E=-4.064310D-01 - MO Center= 4.8D-10, 3.5D-10, 3.4D-10, r^2= 1.1D+01 + Vector 109 Occ=0.000000D+00 E= 6.456048D+00 Symmetry=e+ + MO Center= 7.5D-17, 1.1D-16, 1.7D-09, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.872843 1 Zn px 39 -1.098837 2 O s - 53 1.098837 3 O s 38 0.421636 2 O s - 52 -0.421636 3 O s 99 -0.407580 6 O px - 113 -0.407580 7 O px 71 -0.399086 4 O px - 85 -0.399086 5 O px 96 0.120782 6 O px + 27 0.784622 1 Zn f -1 25 -0.419607 1 Zn f -3 + 29 -0.402564 1 Zn f 1 31 -0.215287 1 Zn f 3 + 13 -0.027830 1 Zn py - Vector 110 Occ=0.000000D+00 E=-2.127043D-01 - MO Center= -1.5D-10, -6.6D-08, -3.9D-10, r^2= 8.9D+00 + Vector 110 Occ=0.000000D+00 E= 6.456048D+00 Symmetry=e+ + MO Center= -7.3D-18, 4.9D-17, 1.7D-09, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 0.759741 6 O py 114 -0.759741 7 O py - 95 0.439711 6 O s 109 0.439711 7 O s - 94 -0.411004 6 O s 108 -0.411004 7 O s - 4 0.324951 1 Zn s 97 -0.287360 6 O py - 111 0.287360 7 O py 3 -0.177038 1 Zn s + 29 0.784622 1 Zn f 1 31 0.419607 1 Zn f 3 + 27 0.402564 1 Zn f -1 25 -0.215287 1 Zn f -3 + 12 0.027830 1 Zn px - Vector 111 Occ=0.000000D+00 E=-1.666719D-01 - MO Center= 2.0D-11, 6.5D-08, 4.5D-11, r^2= 8.9D+00 + Vector 111 Occ=0.000000D+00 E= 6.457746D+00 Symmetry=b + MO Center= 4.9D-17, 1.1D-16, 3.3D-10, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 0.861102 6 O py 114 0.861102 7 O py - 17 0.699928 1 Zn py 95 0.553168 6 O s - 109 -0.553168 7 O s 94 -0.456507 6 O s - 108 0.456507 7 O s 20 -0.351575 1 Zn py - 97 -0.304434 6 O py 111 -0.304434 7 O py + 26 1.000000 1 Zn f -2 - Vector 112 Occ=0.000000D+00 E=-8.255252D-02 - MO Center= -9.5D-09, 3.7D-11, -2.5D-08, r^2= 8.4D+00 + Vector 112 Occ=0.000000D+00 E= 6.463304D+00 Symmetry=b + MO Center= 4.3D-17, 6.3D-17, 2.2D-10, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.570957 4 O pz 87 -0.570957 5 O pz - 43 0.563563 2 O px 57 -0.563563 3 O px - 67 -0.284682 4 O s 81 -0.284682 5 O s - 39 0.281578 2 O s 53 0.281578 3 O s - 66 0.274471 4 O s 80 0.274471 5 O s + 30 1.000053 1 Zn f 2 - Vector 113 Occ=0.000000D+00 E=-2.424444D-02 - MO Center= 3.2D-11, 4.9D-11, -1.9D-08, r^2= 8.4D+00 + Vector 113 Occ=0.000000D+00 E= 6.464031D+00 Symmetry=a + MO Center= 1.1D-17, 4.5D-17, 2.7D-09, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.934308 4 O pz 87 0.934308 5 O pz - 18 0.835122 1 Zn pz 67 -0.425408 4 O s - 81 0.425408 5 O s 66 0.406927 4 O s - 80 -0.406927 5 O s 21 -0.339988 1 Zn pz - 70 -0.313266 4 O pz 84 -0.313266 5 O pz + 28 1.000375 1 Zn f 0 14 0.093645 1 Zn pz + 90 -0.075764 6 O s 104 0.075764 7 O s + 96 0.061575 6 O pz 110 0.061575 7 O pz + 89 0.042853 6 O s 103 -0.042853 7 O s - Vector 114 Occ=0.000000D+00 E=-2.297829D-02 - MO Center= -5.4D-09, 5.1D-11, 5.3D-11, r^2= 8.4D+00 + Vector 114 Occ=0.000000D+00 E= 6.485598D+00 Symmetry=e+ + MO Center= 4.1D-18, 3.3D-17, 5.2D-10, r^2= 2.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.934428 2 O px 57 0.934428 3 O px - 16 0.835316 1 Zn px 39 0.425043 2 O s - 53 -0.425043 3 O s 38 -0.406784 2 O s - 52 0.406784 3 O s 19 -0.339705 1 Zn px - 40 -0.313334 2 O px 54 -0.313334 3 O px + 31 -0.631736 1 Zn f 3 25 0.615810 1 Zn f -3 + 29 0.337971 1 Zn f 1 27 0.329451 1 Zn f -1 + 12 0.109066 1 Zn px 13 -0.106317 1 Zn py + 34 -0.085196 2 O s 48 0.085196 3 O s + 62 0.083048 4 O s 76 -0.083048 5 O s - Vector 115 Occ=0.000000D+00 E= 6.050037D-03 - MO Center= 1.5D-08, 1.2D-09, 4.4D-08, r^2= 8.6D+00 + Vector 115 Occ=0.000000D+00 E= 6.485598D+00 Symmetry=e+ + MO Center= 7.7D-17, 7.5D-18, 5.2D-10, r^2= 2.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.125758 1 Zn s 43 0.634373 2 O px - 57 -0.634373 3 O px 73 -0.627392 4 O pz - 87 0.627393 5 O pz 3 -0.535216 1 Zn s - 2 0.298247 1 Zn s 38 -0.267014 2 O s - 39 0.267524 2 O s 52 -0.267014 3 O s - - Vector 116 Occ=0.000000D+00 E= 9.257988D-01 - MO Center= 4.5D-11, 7.1D-11, 9.7D-11, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -1.419287 1 Zn s 5 1.407997 1 Zn s - 4 -0.469992 1 Zn s 39 -0.123860 2 O s - 53 -0.123860 3 O s 67 -0.123789 4 O s - 81 -0.123789 5 O s 95 -0.088473 6 O s - 109 -0.088473 7 O s 3 0.068360 1 Zn s - - Vector 117 Occ=0.000000D+00 E= 5.046944D+01 - MO Center= 1.9D-14, -1.3D-15, -8.4D-11, r^2= 5.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.158188 1 Zn pz 12 0.673945 1 Zn pz - 15 -0.413941 1 Zn pz 18 0.255164 1 Zn pz - 67 0.092973 4 O s 81 -0.092973 5 O s - 73 0.059284 4 O pz 87 0.059284 5 O pz - 45 -0.026316 2 O pz 59 -0.026316 3 O pz - - Vector 118 Occ=0.000000D+00 E= 5.048525D+01 - MO Center= 2.3D-14, -8.6D-11, -6.1D-15, r^2= 5.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.158390 1 Zn py 11 0.675258 1 Zn py - 14 -0.416139 1 Zn py 17 0.244329 1 Zn py - 95 -0.087076 6 O s 109 0.087076 7 O s - 100 0.060645 6 O py 114 0.060645 7 O py - 94 0.028908 6 O s 108 -0.028908 7 O s - - Vector 119 Occ=0.000000D+00 E= 5.057951D+01 - MO Center= -3.6D-11, 7.2D-15, -4.5D-15, r^2= 5.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.158199 1 Zn px 10 0.673998 1 Zn px - 13 -0.413631 1 Zn px 16 0.254832 1 Zn px - 39 -0.092848 2 O s 53 0.092848 3 O s - 43 0.059201 2 O px 57 0.059201 3 O px - 71 -0.026279 4 O px 85 -0.026279 5 O px - - Vector 120 Occ=0.000000D+00 E= 7.010348D+01 - MO Center= 3.6D-11, 8.5D-11, 8.3D-11, r^2= 5.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.507937 1 Zn s 2 1.415879 1 Zn s - 3 -0.929975 1 Zn s 4 0.422223 1 Zn s - 39 -0.096657 2 O s 53 -0.096657 3 O s - 67 -0.096618 4 O s 81 -0.096618 5 O s - 43 0.066243 2 O px 57 -0.066243 3 O px + 25 0.631736 1 Zn f -3 31 0.615810 1 Zn f 3 + 27 0.337971 1 Zn f -1 29 -0.329451 1 Zn f 1 + 13 -0.109066 1 Zn py 12 -0.106317 1 Zn px + 62 0.085196 4 O s 76 -0.085196 5 O s + 34 0.083048 2 O s 48 -0.083048 3 O s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-2.664165D+01 - MO Center= -8.3D-12, -1.1D-13, -9.1D-05, r^2= 4.0D+00 + Vector 1 Occ=1.000000D+00 E=-3.477034D+02 Symmetry=a + MO Center= 9.3D-22, -2.6D-21, -8.8D-13, r^2= 9.8D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.702153 4 O s 79 0.702121 5 O s + 1 0.995303 1 Zn s - Vector 2 Occ=1.000000D+00 E=-2.664161D+01 - MO Center= -4.6D-14, -1.1D-13, 9.1D-05, r^2= 4.0D+00 + Vector 2 Occ=1.000000D+00 E=-4.245162D+01 Symmetry=a + MO Center= 1.7D-16, -1.9D-16, -1.5D-09, r^2= 1.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.702234 4 O s 79 -0.702266 5 O s + 2 1.046096 1 Zn s 1 -0.341070 1 Zn s - Vector 3 Occ=1.000000D+00 E=-2.663709D+01 - MO Center= -3.6D-05, -1.1D-13, 2.1D-11, r^2= 4.0D+00 + Vector 3 Occ=1.000000D+00 E=-3.740658D+01 Symmetry=e+ + MO Center= -2.0D-16, 1.4D-16, -4.6D-11, r^2= 1.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.702131 2 O s 51 0.702144 3 O s + 6 0.801748 1 Zn px 7 -0.586323 1 Zn py - Vector 4 Occ=1.000000D+00 E=-2.663704D+01 - MO Center= 3.6D-05, -1.1D-13, -1.1D-13, r^2= 4.0D+00 + Vector 4 Occ=1.000000D+00 E=-3.740658D+01 Symmetry=e+ + MO Center= 2.5D-17, 3.7D-17, -4.6D-11, r^2= 1.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.702257 2 O s 51 -0.702245 3 O s + 7 0.801748 1 Zn py 6 0.586323 1 Zn px - Vector 5 Occ=1.000000D+00 E=-2.649570D+01 - MO Center= -3.8D-14, -7.2D-05, -9.0D-14, r^2= 4.4D+00 + Vector 5 Occ=1.000000D+00 E=-3.740541D+01 Symmetry=a + MO Center= -1.8D-18, -1.4D-18, 1.5D-09, r^2= 1.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 0.702171 6 O s 107 0.702195 7 O s + 8 0.993289 1 Zn pz - Vector 6 Occ=1.000000D+00 E=-2.649564D+01 - MO Center= -3.8D-14, 7.2D-05, -9.2D-14, r^2= 4.4D+00 + Vector 6 Occ=1.000000D+00 E=-1.938796D+01 Symmetry=a + MO Center= -6.1D-17, 4.2D-17, 6.7D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 0.702308 6 O s 107 -0.702284 7 O s + 88 0.711035 6 O s 102 0.688775 7 O s + 89 -0.025297 6 O s - Vector 7 Occ=1.000000D+00 E=-2.092865D+01 - MO Center= -1.2D-09, -1.3D-09, -1.3D-09, r^2= 1.2D-01 + Vector 7 Occ=1.000000D+00 E=-1.938795D+01 Symmetry=a + MO Center= -1.2D-18, -1.5D-18, -6.7D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.217807 1 Zn s 1 0.477162 1 Zn s - 3 0.049474 1 Zn s + 102 -0.711057 7 O s 88 0.688798 6 O s + 103 0.025180 7 O s - Vector 8 Occ=1.000000D+00 E=-1.908822D+01 - MO Center= 9.0D-10, -5.9D-10, -5.8D-10, r^2= 1.2D-01 + Vector 8 Occ=1.000000D+00 E=-1.931735D+01 Symmetry=a + MO Center= 1.7D-10, -5.2D-11, -2.6D-11, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.049288 1 Zn px 7 0.099433 1 Zn px - 16 0.026493 1 Zn px + 32 0.494592 2 O s 46 0.494592 3 O s + 60 0.494592 4 O s 74 0.494592 5 O s - Vector 9 Occ=0.000000D+00 E=-1.871672D+01 - MO Center= -4.5D-10, -7.3D-10, 2.8D-10, r^2= 1.2D-01 + Vector 9 Occ=1.000000D+00 E=-1.931730D+01 Symmetry=e+ + MO Center= -2.0D-10, 5.2D-11, 9.6D-12, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.043176 1 Zn pz 9 0.099803 1 Zn pz + 32 0.635962 2 O s 46 -0.635962 3 O s + 60 -0.291385 4 O s 74 0.291385 5 O s - Vector 10 Occ=0.000000D+00 E=-1.871068D+01 - MO Center= -4.5D-10, 2.7D-10, -7.2D-10, r^2= 1.2D-01 + Vector 10 Occ=1.000000D+00 E=-1.931730D+01 Symmetry=e+ + MO Center= 2.5D-11, -9.3D-11, 9.6D-12, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.043643 1 Zn py 8 0.099824 1 Zn py + 60 0.635962 4 O s 74 -0.635962 5 O s + 32 0.291385 2 O s 46 -0.291385 3 O s - Vector 11 Occ=0.000000D+00 E=-1.572845D+01 - MO Center= 3.5D-10, 1.9D-10, 3.5D-10, r^2= 1.5D-01 + Vector 11 Occ=1.000000D+00 E=-1.931725D+01 Symmetry=b + MO Center= 9.1D-12, 9.3D-11, 9.2D-12, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.855194 1 Zn d 2 24 -0.602814 1 Zn d 0 - 31 -0.130986 1 Zn d 2 29 0.095665 1 Zn d 0 - 39 0.049044 2 O s 53 0.049044 3 O s - 43 -0.035353 2 O px 57 0.035353 3 O px - 67 -0.028749 4 O s 81 -0.028749 5 O s + 32 0.494700 2 O s 46 0.494700 3 O s + 60 -0.494700 4 O s 74 -0.494700 5 O s - Vector 12 Occ=0.000000D+00 E=-1.572524D+01 - MO Center= 4.6D-10, 1.3D-14, 5.9D-10, r^2= 1.5D-01 + Vector 12 Occ=1.000000D+00 E=-4.973558D+00 Symmetry=a + MO Center= 2.0D-18, -3.0D-18, -9.5D-09, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.038828 1 Zn d 1 30 -0.129125 1 Zn d 1 - 35 0.037790 1 Zn d 1 + 3 1.088617 1 Zn s 2 -0.477575 1 Zn s + 1 0.129236 1 Zn s - Vector 13 Occ=0.000000D+00 E=-1.572054D+01 - MO Center= 4.6D-10, 5.9D-10, 2.5D-14, r^2= 1.5D-01 + Vector 13 Occ=1.000000D+00 E=-3.350614D+00 Symmetry=e+ + MO Center= -9.8D-17, -1.6D-16, -3.3D-09, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.038930 1 Zn d -2 27 -0.129737 1 Zn d -2 - 32 0.040199 1 Zn d -2 + 10 0.857327 1 Zn py 9 -0.648003 1 Zn px + 7 -0.326836 1 Zn py 6 0.247036 1 Zn px - Vector 14 Occ=0.000000D+00 E=-1.567067D+01 - MO Center= 2.7D-12, 8.5D-10, 6.8D-10, r^2= 1.5D-01 + Vector 14 Occ=1.000000D+00 E=-3.350614D+00 Symmetry=e+ + MO Center= -5.9D-17, -1.4D-16, -3.3D-09, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.854782 1 Zn d 0 26 0.601070 1 Zn d 2 - 29 -0.128711 1 Zn d 0 31 -0.087245 1 Zn d 2 - 67 0.040044 4 O s 81 0.040044 5 O s - 73 0.029490 4 O pz 87 -0.029490 5 O pz - 95 -0.028541 6 O s 109 -0.028541 7 O s + 9 0.857327 1 Zn px 10 0.648003 1 Zn py + 6 -0.326836 1 Zn px 7 -0.247036 1 Zn py - Vector 15 Occ=0.000000D+00 E=-1.564888D+01 - MO Center= -4.0D-14, 7.4D-10, 7.3D-10, r^2= 1.5D-01 + Vector 15 Occ=1.000000D+00 E=-3.347325D+00 Symmetry=a + MO Center= -1.1D-16, -1.7D-16, 8.4D-09, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.038471 1 Zn d -1 28 -0.127921 1 Zn d -1 - 33 0.039605 1 Zn d -1 + 11 1.074374 1 Zn pz 8 -0.409538 1 Zn pz - Vector 16 Occ=0.000000D+00 E=-1.049550D+01 - MO Center= -3.3D-09, -6.0D-09, -6.3D-09, r^2= 4.4D-01 + Vector 16 Occ=1.000000D+00 E=-9.880765D-01 Symmetry=a + MO Center= -1.2D-13, 1.9D-14, 2.2D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.119324 1 Zn s 3 -1.859186 1 Zn s - 1 0.422178 1 Zn s 4 -0.396876 1 Zn s - 67 0.060898 4 O s 81 0.060898 5 O s - 39 0.060510 2 O s 53 0.060510 3 O s - 95 0.043993 6 O s 109 0.043993 7 O s + 33 0.294439 2 O s 47 0.294439 3 O s + 61 0.294439 4 O s 75 0.294439 5 O s + 34 0.187899 2 O s 48 0.187899 3 O s + 62 0.187899 4 O s 76 0.187899 5 O s + 32 0.142536 2 O s 46 0.142536 3 O s - Vector 17 Occ=0.000000D+00 E=-9.818533D+00 - MO Center= 2.8D-09, -6.4D-10, -6.4D-10, r^2= 4.9D-01 + Vector 17 Occ=1.000000D+00 E=-9.685049D-01 Symmetry=e+ + MO Center= -1.6D-13, -2.9D-13, 6.4D-08, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.330488 1 Zn px 10 -0.946819 1 Zn px - 16 0.067240 1 Zn px 7 -0.062794 1 Zn px + 33 0.364755 2 O s 47 -0.364755 3 O s + 61 -0.267368 4 O s 75 0.267368 5 O s + 34 0.242545 2 O s 48 -0.242545 3 O s + 32 0.176993 2 O s 46 -0.176993 3 O s + 62 -0.177787 4 O s 76 0.177787 5 O s - Vector 18 Occ=0.000000D+00 E=-9.814725D+00 - MO Center= -3.4D-10, -6.3D-10, 5.4D-09, r^2= 4.9D-01 + Vector 18 Occ=1.000000D+00 E=-9.685049D-01 Symmetry=e+ + MO Center= 3.2D-14, 4.3D-14, 6.4D-08, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.329423 1 Zn pz 12 -0.952888 1 Zn pz - 18 0.069197 1 Zn pz 9 -0.063864 1 Zn pz + 61 0.364755 4 O s 75 -0.364755 5 O s + 33 0.267368 2 O s 47 -0.267368 3 O s + 62 0.242545 4 O s 76 -0.242545 5 O s + 34 0.177787 2 O s 48 -0.177787 3 O s + 60 0.176993 4 O s 74 -0.176993 5 O s - Vector 19 Occ=0.000000D+00 E=-9.789188D+00 - MO Center= -3.3D-10, 5.0D-09, -6.5D-10, r^2= 4.9D-01 + Vector 19 Occ=1.000000D+00 E=-9.641009D-01 Symmetry=b + MO Center= 2.8D-13, 2.1D-13, 6.9D-08, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.329514 1 Zn py 11 -0.952781 1 Zn py - 17 0.072136 1 Zn py 8 -0.063774 1 Zn py + 33 0.319405 2 O s 47 0.319405 3 O s + 61 -0.319405 4 O s 75 -0.319405 5 O s + 34 0.223416 2 O s 48 0.223416 3 O s + 62 -0.223416 4 O s 76 -0.223416 5 O s + 32 0.155381 2 O s 46 0.155381 3 O s - Vector 20 Occ=0.000000D+00 E=-7.931934D+00 - MO Center= 1.1D-10, -6.9D-12, 2.8D-10, r^2= 1.1D+00 + Vector 20 Occ=1.000000D+00 E=-9.446302D-01 Symmetry=a + MO Center= 3.4D-18, -2.5D-18, 6.2D-04, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.995236 1 Zn d 0 31 -0.490442 1 Zn d 2 - 24 -0.251817 1 Zn d 0 26 0.123362 1 Zn d 2 - 66 0.110008 4 O s 80 0.110008 5 O s - 38 -0.099422 2 O s 52 -0.099422 3 O s - 67 -0.096132 4 O s 81 -0.096132 5 O s + 89 0.443519 6 O s 103 -0.443385 7 O s + 90 0.312871 6 O s 104 -0.312773 7 O s + 88 0.217122 6 O s 102 -0.217056 7 O s + 14 0.058356 1 Zn pz 11 -0.040116 1 Zn pz - Vector 21 Occ=0.000000D+00 E=-7.862506D+00 - MO Center= -1.1D-11, 8.5D-10, -7.9D-12, r^2= 1.1D+00 + Vector 21 Occ=1.000000D+00 E=-9.432277D-01 Symmetry=a + MO Center= -3.5D-14, 2.5D-14, -6.2D-04, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.995401 1 Zn d 2 29 0.490592 1 Zn d 0 - 26 -0.252945 1 Zn d 2 24 -0.125326 1 Zn d 0 - 3 -0.121721 1 Zn s 4 0.107853 1 Zn s - 2 0.093324 1 Zn s 94 -0.081367 6 O s - 108 -0.081367 7 O s 38 0.077218 2 O s + 89 0.417721 6 O s 103 0.417864 7 O s + 90 0.304576 6 O s 104 0.304677 7 O s + 88 0.205056 6 O s 102 0.205126 7 O s + 33 -0.104673 2 O s 47 -0.104673 3 O s + 61 -0.104673 4 O s 75 -0.104673 5 O s - Vector 22 Occ=0.000000D+00 E=-7.669910D+00 - MO Center= 2.4D-10, -1.2D-13, 3.4D-10, r^2= 1.1D+00 + Vector 22 Occ=1.000000D+00 E=-6.131127D-01 Symmetry=b + MO Center= -2.0D-15, -1.4D-14, 3.5D-09, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.097938 1 Zn d 1 25 -0.283318 1 Zn d 1 - 35 -0.099486 1 Zn d 1 + 19 0.793486 1 Zn d 2 24 0.280802 1 Zn d 2 + 35 -0.086772 2 O px 49 0.086772 3 O px + 64 0.086772 4 O py 78 -0.086772 5 O py + 33 -0.066888 2 O s 47 -0.066888 3 O s + 61 0.066888 4 O s 75 0.066888 5 O s - Vector 23 Occ=0.000000D+00 E=-7.649424D+00 - MO Center= -5.0D-14, 3.6D-10, 3.4D-10, r^2= 1.1D+00 + Vector 23 Occ=1.000000D+00 E=-6.038270D-01 Symmetry=e+ + MO Center= 2.7D-16, -2.1D-15, -1.5D-08, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.099889 1 Zn d -1 23 -0.285083 1 Zn d -1 - 33 -0.104521 1 Zn d -1 + 16 0.682824 1 Zn d -1 18 0.480492 1 Zn d 1 + 21 0.248192 1 Zn d -1 23 0.174648 1 Zn d 1 + 68 0.030257 4 O pz 82 -0.030257 5 O pz + 95 0.025855 6 O py 109 -0.025855 7 O py + 65 0.025481 4 O pz 79 -0.025481 5 O pz - Vector 24 Occ=0.000000D+00 E=-7.645216D+00 - MO Center= 2.7D-10, 3.4D-10, -1.0D-13, r^2= 1.1D+00 + Vector 24 Occ=1.000000D+00 E=-6.038270D-01 Symmetry=e+ + MO Center= -2.5D-17, -8.9D-16, -1.5D-08, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.099703 1 Zn d -2 22 -0.283508 1 Zn d -2 - 32 -0.104397 1 Zn d -2 + 18 0.682824 1 Zn d 1 16 -0.480492 1 Zn d -1 + 23 0.248192 1 Zn d 1 21 -0.174648 1 Zn d -1 + 40 -0.030257 2 O pz 54 0.030257 3 O pz + 94 -0.025855 6 O px 108 0.025855 7 O px + 37 -0.025481 2 O pz 51 0.025481 3 O pz - Vector 25 Occ=0.000000D+00 E=-7.062606D+00 - MO Center= -1.6D-08, -2.6D-09, -4.1D-08, r^2= 2.5D+00 + Vector 25 Occ=1.000000D+00 E=-6.010732D-01 Symmetry=b + MO Center= -1.5D-15, -3.9D-15, -2.4D-10, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.161773 1 Zn s 4 -0.937795 1 Zn s - 2 -0.874203 1 Zn s 66 -0.306766 4 O s - 80 -0.306766 5 O s 38 -0.301736 2 O s - 52 -0.301736 3 O s 70 -0.251812 4 O pz - 84 0.251812 5 O pz 40 0.246854 2 O px + 15 0.816205 1 Zn d -2 20 0.297582 1 Zn d -2 + 36 0.062621 2 O py 50 -0.062621 3 O py + 63 0.062621 4 O px 77 -0.062621 5 O px + 39 0.054965 2 O py 53 -0.054965 3 O py + 66 0.054965 4 O px 80 -0.054965 5 O px - Vector 26 Occ=0.000000D+00 E=-7.004473D+00 - MO Center= -3.3D-11, -6.3D-11, 2.9D-08, r^2= 2.9D+00 + Vector 26 Occ=1.000000D+00 E=-5.880741D-01 Symmetry=a + MO Center= 4.4D-16, -6.4D-15, 1.8D-06, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.499140 4 O s 80 -0.499140 5 O s - 70 0.429309 4 O pz 84 0.429309 5 O pz - 18 -0.291012 1 Zn pz 15 0.252180 1 Zn pz - 65 0.184436 4 O s 79 -0.184436 5 O s - 12 -0.133409 1 Zn pz 76 0.108174 4 O d 0 + 17 0.781255 1 Zn d 0 22 0.289861 1 Zn d 0 + 93 -0.095722 6 O pz 107 0.095720 7 O pz + 96 -0.072589 6 O pz 110 0.072588 7 O pz + 89 -0.068427 6 O s 103 -0.068427 7 O s + 35 0.061565 2 O px 49 -0.061565 3 O px - Vector 27 Occ=0.000000D+00 E=-6.997141D+00 - MO Center= 1.1D-08, -6.2D-11, -6.0D-11, r^2= 2.9D+00 + Vector 27 Occ=1.000000D+00 E=-4.754875D-01 Symmetry=a + MO Center= -1.8D-14, 3.7D-14, 1.8D-05, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.499638 2 O s 52 -0.499638 3 O s - 40 -0.429199 2 O px 54 -0.429199 3 O px - 16 0.292464 1 Zn px 13 -0.251775 1 Zn px - 37 0.184527 2 O s 51 -0.184527 3 O s - 10 0.132418 1 Zn px 50 0.093344 2 O d 2 + 4 0.521403 1 Zn s 3 -0.245709 1 Zn s + 35 -0.237205 2 O px 49 0.237205 3 O px + 64 -0.237205 4 O py 78 0.237205 5 O py + 93 -0.184534 6 O pz 107 0.184526 7 O pz + 38 -0.136917 2 O px 52 0.136917 3 O px - Vector 28 Occ=0.000000D+00 E=-6.819284D+00 - MO Center= 5.3D-09, -7.4D-11, 1.1D-08, r^2= 2.9D+00 + Vector 28 Occ=1.000000D+00 E=-4.400423D-01 Symmetry=e+ + MO Center= 1.3D-13, 6.7D-14, -2.2D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.387250 1 Zn d 0 38 0.364924 2 O s - 52 0.364924 3 O s 66 -0.365442 4 O s - 80 -0.365442 5 O s 40 -0.322792 2 O px - 54 0.322792 3 O px 70 -0.324234 4 O pz - 84 0.324234 5 O pz 31 -0.220405 1 Zn d 2 + 36 0.355469 2 O py 50 0.355469 3 O py + 64 -0.231088 4 O py 78 -0.231088 5 O py + 39 0.228672 2 O py 53 0.228672 3 O py + 13 0.164972 1 Zn py 67 -0.137949 4 O py + 81 -0.137949 5 O py 63 0.134994 4 O px - Vector 29 Occ=0.000000D+00 E=-6.765243D+00 - MO Center= -1.7D-11, -2.6D-08, -3.1D-11, r^2= 3.2D+00 + Vector 29 Occ=1.000000D+00 E=-4.400423D-01 Symmetry=e+ + MO Center= -2.7D-14, 1.2D-13, -2.2D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.503660 6 O s 108 -0.503660 7 O s - 97 -0.421114 6 O py 111 -0.421114 7 O py - 17 0.355320 1 Zn py 14 -0.262451 1 Zn py - 93 0.184168 6 O s 107 -0.184168 7 O s - 11 0.132164 1 Zn py 106 -0.085286 6 O d 2 + 63 0.355469 4 O px 77 0.355469 5 O px + 35 -0.231088 2 O px 49 -0.231088 3 O px + 66 0.228672 4 O px 80 0.228672 5 O px + 12 0.164972 1 Zn px 38 -0.137949 2 O px + 52 -0.137949 3 O px 36 -0.134994 2 O py - Vector 30 Occ=0.000000D+00 E=-6.679681D+00 - MO Center= 2.2D-10, 2.8D-08, 3.6D-10, r^2= 3.1D+00 + Vector 30 Occ=1.000000D+00 E=-4.359976D-01 Symmetry=b + MO Center= -1.3D-13, -1.6D-13, 5.4D-09, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.491526 1 Zn s 94 -0.460116 6 O s - 108 -0.460116 7 O s 4 -0.436138 1 Zn s - 97 0.391350 6 O py 111 -0.391350 7 O py - 2 -0.359220 1 Zn s 31 -0.295235 1 Zn d 2 - 93 -0.171103 6 O s 107 -0.171103 7 O s + 36 0.324431 2 O py 50 -0.324431 3 O py + 63 0.324431 4 O px 77 -0.324431 5 O px + 15 -0.232051 1 Zn d -2 39 0.224728 2 O py + 53 -0.224728 3 O py 66 0.224728 4 O px + 80 -0.224728 5 O px 20 -0.059540 1 Zn d -2 - Vector 31 Occ=0.000000D+00 E=-6.322145D+00 - MO Center= -2.2D-09, -6.6D-09, -4.7D-09, r^2= 2.1D+00 + Vector 31 Occ=1.000000D+00 E=-4.034045D-01 Symmetry=a + MO Center= -5.9D-14, -7.8D-14, 5.9D-09, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.061027 1 Zn s 4 -1.854974 1 Zn s - 2 -1.491841 1 Zn s 5 0.241866 1 Zn s - 1 -0.233611 1 Zn s 94 0.221091 6 O s - 108 0.221091 7 O s 97 -0.199417 6 O py - 111 0.199417 7 O py 38 0.174156 2 O s + 36 0.356080 2 O py 50 -0.356080 3 O py + 63 -0.356080 4 O px 77 0.356080 5 O px + 39 0.227266 2 O py 53 -0.227266 3 O py + 66 -0.227266 4 O px 80 0.227266 5 O px - Vector 32 Occ=0.000000D+00 E=-5.882291D+00 - MO Center= -3.5D-09, 4.0D-09, -8.7D-09, r^2= 2.9D+00 + Vector 32 Occ=1.000000D+00 E=-3.984859D-01 Symmetry=e+ + MO Center= 1.2D-13, 3.6D-14, -3.9D-07, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.243187 1 Zn py 14 -0.695469 1 Zn py - 69 0.330337 4 O py 83 0.330337 5 O py - 11 0.320773 1 Zn py 41 0.317057 2 O py - 55 0.317057 3 O py 95 -0.284799 6 O s - 109 0.284799 7 O s 100 0.175938 6 O py + 64 0.289602 4 O py 78 0.289602 5 O py + 36 0.234182 2 O py 50 0.234182 3 O py + 35 -0.229629 2 O px 49 -0.229629 3 O px + 67 0.189885 4 O py 81 0.189885 5 O py + 63 -0.185686 4 O px 77 -0.185686 5 O px - Vector 33 Occ=0.000000D+00 E=-5.850518D+00 - MO Center= 1.2D-09, -7.2D-10, -2.1D-08, r^2= 3.0D+00 + Vector 33 Occ=1.000000D+00 E=-3.984859D-01 Symmetry=e+ + MO Center= -1.1D-14, 2.0D-14, -3.9D-07, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.316164 1 Zn px 13 -0.691824 1 Zn px - 68 0.453226 4 O px 82 0.453226 5 O px - 39 -0.336319 2 O s 53 0.336319 3 O s - 10 0.314775 1 Zn px 43 0.190572 2 O px - 57 0.190572 3 O px 40 0.130806 2 O px + 35 0.289602 2 O px 49 0.289602 3 O px + 63 0.234182 4 O px 77 0.234182 5 O px + 64 0.229629 4 O py 78 0.229629 5 O py + 38 0.189885 2 O px 52 0.189885 3 O px + 36 0.185686 2 O py 50 0.185686 3 O py - Vector 34 Occ=0.000000D+00 E=-5.849051D+00 - MO Center= -8.6D-09, -7.7D-10, 2.8D-09, r^2= 2.9D+00 + Vector 34 Occ=1.000000D+00 E=-3.950403D-01 Symmetry=a + MO Center= -1.6D-15, 5.0D-16, 3.8D-05, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.335841 1 Zn pz 15 -0.704272 1 Zn pz - 42 0.443853 2 O pz 56 0.443853 3 O pz - 67 0.339135 4 O s 81 -0.339135 5 O s - 12 0.321861 1 Zn pz 73 0.192078 4 O pz - 87 0.192078 5 O pz 70 0.133167 4 O pz + 93 0.386666 6 O pz 107 0.386654 7 O pz + 96 0.260397 6 O pz 110 0.260388 7 O pz + 14 -0.253324 1 Zn pz 11 0.111515 1 Zn pz + 37 -0.110332 2 O pz 51 -0.110332 3 O pz + 65 -0.110332 4 O pz 79 -0.110332 5 O pz - Vector 35 Occ=0.000000D+00 E=-5.751905D+00 - MO Center= -1.8D-10, -1.4D-11, -6.2D-09, r^2= 3.9D+00 + Vector 35 Occ=1.000000D+00 E=-3.512308D-01 Symmetry=b + MO Center= -3.5D-15, -7.3D-15, 4.6D-09, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.646172 4 O px 82 -0.646172 5 O px - 42 0.248661 2 O pz 56 -0.248661 3 O pz - 77 -0.146374 4 O d 1 91 -0.146374 5 O d 1 - 49 0.059148 2 O d 1 63 0.059148 3 O d 1 - 30 -0.040489 1 Zn d 1 35 0.038876 1 Zn d 1 + 35 0.333019 2 O px 49 -0.333019 3 O px + 64 -0.333019 4 O py 78 0.333019 5 O py + 19 0.325631 1 Zn d 2 38 0.231500 2 O px + 52 -0.231500 3 O px 67 -0.231500 4 O py + 81 0.231500 5 O py 24 0.076653 1 Zn d 2 - Vector 36 Occ=0.000000D+00 E=-5.751737D+00 - MO Center= -7.2D-12, 3.8D-12, -1.7D-05, r^2= 3.9D+00 + Vector 36 Occ=1.000000D+00 E=-3.237001D-01 Symmetry=e+ + MO Center= 1.9D-14, 1.0D-14, -3.5D-05, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.694432 4 O py 83 -0.694426 5 O py - 75 0.155915 4 O d -1 89 0.155913 5 O d -1 - 28 0.072143 1 Zn d -1 33 -0.066370 1 Zn d -1 + 37 0.291276 2 O pz 51 -0.291276 3 O pz + 91 0.274887 6 O px 105 -0.274897 7 O px + 40 0.242406 2 O pz 54 -0.242406 3 O pz + 94 0.236408 6 O px 108 -0.236416 7 O px + 18 0.141134 1 Zn d 1 65 -0.111672 4 O pz - Vector 37 Occ=0.000000D+00 E=-5.751606D+00 - MO Center= -2.0D-07, 8.1D-12, 1.7D-05, r^2= 3.9D+00 + Vector 37 Occ=1.000000D+00 E=-3.237001D-01 Symmetry=e+ + MO Center= 4.5D-16, 2.5D-15, -3.5D-05, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.486154 2 O py 55 0.486154 3 O py - 69 -0.486598 4 O py 83 -0.486607 5 O py - 46 -0.112475 2 O d -2 60 0.112475 3 O d -2 - 75 -0.112861 4 O d -1 89 0.112863 5 O d -1 - 17 0.032169 1 Zn py + 65 0.291276 4 O pz 79 -0.291276 5 O pz + 92 0.274887 6 O py 106 -0.274897 7 O py + 68 0.242406 4 O pz 82 -0.242406 5 O pz + 95 0.236408 6 O py 109 -0.236416 7 O py + 16 -0.141134 1 Zn d -1 37 0.111672 2 O pz - Vector 38 Occ=0.000000D+00 E=-5.746894D+00 - MO Center= 2.0D-07, 4.5D-12, -1.5D-11, r^2= 3.9D+00 + Vector 38 Occ=1.000000D+00 E=-2.981915D-01 Symmetry=b + MO Center= -3.1D-14, -1.2D-14, -5.5D-08, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.694487 2 O py 55 -0.694487 3 O py - 46 -0.155677 2 O d -2 60 -0.155677 3 O d -2 - 27 -0.072007 1 Zn d -2 32 0.066455 1 Zn d -2 + 37 0.326073 2 O pz 51 0.326073 3 O pz + 65 -0.326073 4 O pz 79 -0.326073 5 O pz + 40 0.252417 2 O pz 54 0.252417 3 O pz + 68 -0.252417 4 O pz 82 -0.252417 5 O pz - Vector 39 Occ=0.000000D+00 E=-5.745496D+00 - MO Center= -4.9D-09, -1.5D-11, -2.2D-09, r^2= 3.9D+00 + Vector 39 Occ=0.000000D+00 E=-2.868248D-01 Symmetry=a + MO Center= -2.2D-15, -3.5D-16, -2.3D-05, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.648553 2 O pz 56 -0.648553 3 O pz - 68 -0.254636 4 O px 82 0.254636 5 O px - 49 0.144029 2 O d 1 63 0.144029 3 O d 1 - 30 0.091559 1 Zn d 1 35 -0.088458 1 Zn d 1 - 77 0.053730 4 O d 1 91 0.053730 5 O d 1 + 93 0.388316 6 O pz 107 -0.388320 7 O pz + 17 0.328236 1 Zn d 0 96 0.291582 6 O pz + 110 -0.291584 7 O pz 35 -0.169918 2 O px + 49 0.169918 3 O px 64 -0.169918 4 O py + 78 0.169918 5 O py 38 -0.119388 2 O px - Vector 40 Occ=0.000000D+00 E=-5.676896D+00 - MO Center= 6.1D-10, -9.8D-09, 2.9D-08, r^2= 3.4D+00 + Vector 40 Occ=0.000000D+00 E=-2.623485D-01 Symmetry=e+ + MO Center= -1.6D-15, -2.2D-16, -1.2D-05, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.004985 1 Zn px 13 -0.543043 1 Zn px - 68 -0.497835 4 O px 82 -0.497835 5 O px - 96 0.303884 6 O px 110 0.303884 7 O px - 10 0.247484 1 Zn px 39 -0.212390 2 O s - 53 0.212390 3 O s 43 0.121017 2 O px + 91 0.438779 6 O px 105 0.438783 7 O px + 94 0.349719 6 O px 108 0.349720 7 O px + 35 0.099126 2 O px 49 0.099126 3 O px + 38 0.077587 2 O px 52 0.077587 3 O px + 12 0.058803 1 Zn px 92 0.057173 6 O py - Vector 41 Occ=0.000000D+00 E=-5.675366D+00 - MO Center= 1.3D-08, -9.9D-09, 1.3D-09, r^2= 3.5D+00 + Vector 41 Occ=0.000000D+00 E=-2.623485D-01 Symmetry=e+ + MO Center= 6.4D-17, -1.8D-15, -1.2D-05, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.979761 1 Zn pz 15 -0.531164 1 Zn pz - 42 -0.505637 2 O pz 56 -0.505637 3 O pz - 98 0.301806 6 O pz 112 0.301806 7 O pz - 12 0.243142 1 Zn pz 67 0.204936 4 O s - 81 -0.204936 5 O s 49 -0.117415 2 O d 1 + 92 0.438779 6 O py 106 0.438783 7 O py + 95 0.349719 6 O py 109 0.349720 7 O py + 64 0.099126 4 O py 78 0.099126 5 O py + 67 0.077587 4 O py 81 0.077587 5 O py + 13 0.058803 1 Zn py 91 -0.057173 6 O px - Vector 42 Occ=0.000000D+00 E=-5.622769D+00 - MO Center= 3.8D-09, 2.8D-09, 8.2D-09, r^2= 3.1D+00 + Vector 42 Occ=0.000000D+00 E=-2.577024D-01 Symmetry=a + MO Center= 4.7D-15, 3.2D-15, -3.4D-05, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.174321 1 Zn py 14 -0.677437 1 Zn py - 41 -0.376126 2 O py 55 -0.376126 3 O py - 69 -0.363823 4 O py 83 -0.363823 5 O py - 11 0.312999 1 Zn py 95 -0.185696 6 O s - 109 0.185696 7 O s 94 -0.164674 6 O s + 37 0.291735 2 O pz 51 0.291735 3 O pz + 65 0.291735 4 O pz 79 0.291735 5 O pz + 40 0.225987 2 O pz 54 0.225987 3 O pz + 68 0.225987 4 O pz 82 0.225987 5 O pz + 93 0.208704 6 O pz 107 0.208722 7 O pz - Vector 43 Occ=0.000000D+00 E=-5.583015D+00 - MO Center= -4.9D-12, -6.4D-08, 1.4D-11, r^2= 4.3D+00 + Vector 43 Occ=0.000000D+00 E=-2.354276D-01 Symmetry=e+ + MO Center= 1.0D-14, 3.2D-15, 4.7D-05, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.696952 6 O pz 112 -0.696952 7 O pz - 103 -0.144962 6 O d -1 117 -0.144962 7 O d -1 - 33 0.072493 1 Zn d -1 28 -0.051821 1 Zn d -1 - 101 -0.025972 6 O pz 115 0.025972 7 O pz + 91 -0.291785 6 O px 105 0.291773 7 O px + 37 0.282656 2 O pz 51 -0.282656 3 O pz + 94 -0.220856 6 O px 108 0.220846 7 O px + 40 0.208120 2 O pz 54 -0.208120 3 O pz + 92 0.175820 6 O py 106 -0.175813 7 O py - Vector 44 Occ=0.000000D+00 E=-5.582935D+00 - MO Center= 3.4D-11, -6.3D-08, -1.2D-11, r^2= 4.3D+00 + Vector 44 Occ=0.000000D+00 E=-2.354276D-01 Symmetry=e+ + MO Center= -2.0D-15, -3.8D-15, 4.7D-05, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 0.696953 6 O px 110 -0.696953 7 O px - 102 -0.144952 6 O d -2 116 -0.144952 7 O d -2 - 32 0.072490 1 Zn d -2 27 -0.051883 1 Zn d -2 - 99 -0.025970 6 O px 113 0.025970 7 O px + 92 -0.291785 6 O py 106 0.291773 7 O py + 65 0.282656 4 O pz 79 -0.282656 5 O pz + 95 -0.220856 6 O py 109 0.220846 7 O py + 68 0.208120 4 O pz 82 -0.208120 5 O pz + 91 -0.175820 6 O px 105 0.175813 7 O px - Vector 45 Occ=0.000000D+00 E=-5.540500D+00 - MO Center= 3.6D-10, 7.5D-08, 8.4D-10, r^2= 3.9D+00 + Vector 45 Occ=0.000000D+00 E= 4.969695D-02 Symmetry=a + MO Center= 1.5D-16, 8.7D-17, 5.9D-07, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.787006 1 Zn pz 98 -0.611556 6 O pz - 112 -0.611556 7 O pz 15 -0.442964 1 Zn pz - 12 0.203917 1 Zn pz 42 -0.160865 2 O pz - 56 -0.160865 3 O pz 103 0.130243 6 O d -1 - 117 -0.130243 7 O d -1 66 0.127303 4 O s + 5 1.539111 1 Zn s 34 -0.297302 2 O s + 48 -0.297302 3 O s 62 -0.297302 4 O s + 76 -0.297302 5 O s 90 -0.274383 6 O s + 104 -0.274382 7 O s 3 -0.233308 1 Zn s + 89 -0.127703 6 O s 103 -0.127702 7 O s - Vector 46 Occ=0.000000D+00 E=-5.540068D+00 - MO Center= 4.0D-10, 7.4D-08, 8.4D-10, r^2= 3.9D+00 + Vector 46 Occ=0.000000D+00 E= 1.369658D-01 Symmetry=a + MO Center= -6.5D-17, -2.4D-15, 9.0D-07, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.793782 1 Zn px 96 -0.611147 6 O px - 110 -0.611147 7 O px 13 -0.445299 1 Zn px - 10 0.204088 1 Zn px 68 -0.158939 4 O px - 82 -0.158939 5 O px 102 0.130149 6 O d -2 - 116 -0.130149 7 O d -2 38 -0.126828 2 O s + 4 2.245056 1 Zn s 5 -1.567406 1 Zn s + 3 -0.527033 1 Zn s 35 0.189005 2 O px + 49 -0.189005 3 O px 64 0.189005 4 O py + 78 -0.189005 5 O py 38 0.183605 2 O px + 52 -0.183605 3 O px 67 0.183605 4 O py - Vector 47 Occ=0.000000D+00 E=-4.941605D+00 - MO Center= 8.3D-12, 2.0D-11, -1.7D-05, r^2= 4.9D+00 + Vector 47 Occ=0.000000D+00 E= 2.387632D-01 Symmetry=a + MO Center= -2.5D-16, -1.2D-15, -3.0D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.585115 4 O s 80 -0.585110 5 O s - 70 -0.506080 4 O pz 84 -0.506076 5 O pz - 65 0.189622 4 O s 79 -0.189621 5 O s - 76 -0.166367 4 O d 0 90 0.166365 5 O d 0 - 67 -0.134548 4 O s 81 0.134546 5 O s + 14 1.435734 1 Zn pz 96 0.333043 6 O pz + 110 0.333044 7 O pz 11 -0.309498 1 Zn pz + 90 -0.259491 6 O s 104 0.259491 7 O s + 89 -0.226836 6 O s 103 0.226836 7 O s + 93 0.218496 6 O pz 107 0.218497 7 O pz - Vector 48 Occ=0.000000D+00 E=-4.941379D+00 - MO Center= -1.6D-08, 1.8D-11, 1.7D-05, r^2= 4.9D+00 + Vector 48 Occ=0.000000D+00 E= 2.668567D-01 Symmetry=e+ + MO Center= 1.5D-15, 5.7D-16, 1.5D-07, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.574712 4 O s 80 0.574717 5 O s - 70 -0.506999 4 O pz 84 0.507003 5 O pz - 65 0.185010 4 O s 79 0.185012 5 O s - 67 -0.183641 4 O s 81 -0.183642 5 O s - 34 0.160356 1 Zn d 0 76 -0.160236 4 O d 0 + 12 1.300636 1 Zn px 13 -0.838429 1 Zn py + 38 0.309750 2 O px 52 0.309750 3 O px + 34 -0.288319 2 O s 48 0.288319 3 O s + 9 -0.261214 1 Zn px 33 -0.200801 2 O s + 47 0.200801 3 O s 67 -0.199674 4 O py - Vector 49 Occ=0.000000D+00 E=-4.938079D+00 - MO Center= -3.7D-06, 2.0D-11, 1.9D-11, r^2= 4.9D+00 + Vector 49 Occ=0.000000D+00 E= 2.668567D-01 Symmetry=e+ + MO Center= -7.1D-16, 4.3D-15, 1.5D-07, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.584822 2 O s 52 -0.584823 3 O s - 40 0.506336 2 O px 54 0.506337 3 O px - 37 0.189549 2 O s 51 -0.189549 3 O s - 50 -0.143990 2 O d 2 64 0.143991 3 O d 2 - 39 -0.134220 2 O s 53 0.134220 3 O s + 13 1.300636 1 Zn py 12 0.838429 1 Zn px + 67 0.309750 4 O py 81 0.309750 5 O py + 62 -0.288319 4 O s 76 0.288319 5 O s + 10 -0.261214 1 Zn py 61 -0.200801 4 O s + 75 0.200801 5 O s 38 0.199674 2 O px - Vector 50 Occ=0.000000D+00 E=-4.937625D+00 - MO Center= 3.7D-06, 1.9D-11, 2.9D-08, r^2= 4.9D+00 + Vector 50 Occ=0.000000D+00 E= 7.062319D-01 Symmetry=b + MO Center= 1.1D-15, -1.0D-14, -5.0D-11, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.576981 2 O s 52 0.576980 3 O s - 40 0.507198 2 O px 54 -0.507197 3 O px - 39 -0.196099 2 O s 53 -0.196098 3 O s - 37 0.185174 2 O s 51 0.185174 3 O s - 36 0.151669 1 Zn d 2 50 -0.138648 2 O d 2 + 36 0.446819 2 O py 50 -0.446819 3 O py + 63 0.446819 4 O px 77 -0.446819 5 O px + 39 -0.441847 2 O py 53 0.441847 3 O py + 66 -0.441847 4 O px 80 0.441847 5 O px + 15 0.208631 1 Zn d -2 20 -0.179203 1 Zn d -2 - Vector 51 Occ=0.000000D+00 E=-4.850720D+00 - MO Center= 2.4D-11, -2.0D-06, 2.8D-11, r^2= 5.4D+00 + Vector 51 Occ=0.000000D+00 E= 7.477935D-01 Symmetry=e+ + MO Center= 1.4D-15, -1.1D-14, -3.3D-07, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.589013 6 O s 108 0.589014 7 O s - 97 0.516030 6 O py 111 -0.516030 7 O py - 93 0.188446 6 O s 95 -0.188575 6 O s - 107 0.188446 7 O s 109 -0.188575 7 O s - 36 -0.145779 1 Zn d 2 106 0.130226 6 O d 2 + 92 0.421560 6 O py 106 -0.421560 7 O py + 95 -0.396457 6 O py 109 0.396458 7 O py + 65 0.390938 4 O pz 79 -0.390938 5 O pz + 68 -0.358380 4 O pz 82 0.358380 5 O pz + 91 0.227427 6 O px 105 -0.227427 7 O px - Vector 52 Occ=0.000000D+00 E=-4.848980D+00 - MO Center= 2.5D-11, 2.0D-06, 2.8D-11, r^2= 5.4D+00 + Vector 52 Occ=0.000000D+00 E= 7.477935D-01 Symmetry=e+ + MO Center= -9.7D-16, -3.4D-15, -3.3D-07, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.574014 6 O s 108 -0.574013 7 O s - 97 0.516511 6 O py 111 0.516511 7 O py - 93 0.187161 6 O s 107 -0.187161 7 O s - 106 0.131271 6 O d 2 120 -0.131270 7 O d 2 - 95 -0.118177 6 O s 109 0.118177 7 O s + 91 0.421560 6 O px 105 -0.421560 7 O px + 94 -0.396457 6 O px 108 0.396458 7 O px + 37 0.390938 2 O pz 51 -0.390938 3 O pz + 40 -0.358380 2 O pz 54 0.358380 3 O pz + 92 -0.227427 6 O py 106 0.227427 7 O py - Vector 53 Occ=0.000000D+00 E=-3.718372D+00 - MO Center= -3.2D-09, -2.2D-08, -1.8D-08, r^2= 3.8D+00 + Vector 53 Occ=0.000000D+00 E= 8.178062D-01 Symmetry=a + MO Center= 1.2D-15, -5.2D-15, 1.2D-04, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.970169 6 O s 109 0.970169 7 O s - 94 -0.785214 6 O s 108 -0.785214 7 O s - 100 -0.591404 6 O py 114 0.591404 7 O py - 67 -0.567878 4 O s 81 -0.567878 5 O s - 31 0.540637 1 Zn d 2 39 -0.479673 2 O s + 89 0.867144 6 O s 103 0.867092 7 O s + 90 -0.855440 6 O s 104 -0.855384 7 O s + 33 -0.390525 2 O s 47 -0.390525 3 O s + 61 -0.390525 4 O s 75 -0.390525 5 O s + 34 0.374117 2 O s 48 0.374117 3 O s - Vector 54 Occ=0.000000D+00 E=-3.693001D+00 - MO Center= -3.4D-08, -1.6D-10, -7.3D-08, r^2= 3.7D+00 + Vector 54 Occ=0.000000D+00 E= 8.268136D-01 Symmetry=a + MO Center= -3.2D-16, 7.6D-18, -1.2D-04, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.968413 2 O s 53 0.968413 3 O s - 67 -0.934690 4 O s 81 -0.934690 5 O s - 38 -0.740204 2 O s 52 -0.740204 3 O s - 66 0.711697 4 O s 80 0.711697 5 O s - 29 0.590311 1 Zn d 0 43 -0.556822 2 O px + 90 -0.929868 6 O s 104 0.929920 7 O s + 89 0.867699 6 O s 103 -0.867752 7 O s + 93 0.454128 6 O pz 107 0.454141 7 O pz + 96 -0.416688 6 O pz 110 -0.416702 7 O pz + 14 0.246235 1 Zn pz 88 0.165174 6 O s - Vector 55 Occ=0.000000D+00 E=-3.671288D+00 - MO Center= -1.7D-10, -2.4D-10, 8.5D-08, r^2= 3.7D+00 + Vector 55 Occ=0.000000D+00 E= 8.395739D-01 Symmetry=b + MO Center= -5.1D-15, -1.5D-14, 4.9D-07, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 1.761981 4 O s 81 -1.761981 5 O s - 18 1.740471 1 Zn pz 66 -1.050703 4 O s - 80 1.050703 5 O s 73 1.000630 4 O pz - 87 1.000630 5 O pz 70 -0.318569 4 O pz - 84 -0.318569 5 O pz 15 -0.305564 1 Zn pz + 33 0.706928 2 O s 47 0.706928 3 O s + 61 -0.706928 4 O s 75 -0.706928 5 O s + 34 -0.692211 2 O s 48 -0.692211 3 O s + 62 0.692211 4 O s 76 0.692211 5 O s + 38 -0.261653 2 O px 52 0.261653 3 O px - Vector 56 Occ=0.000000D+00 E=-3.668364D+00 - MO Center= 3.2D-08, -3.7D-10, -4.3D-10, r^2= 3.7D+00 + Vector 56 Occ=0.000000D+00 E= 8.553587D-01 Symmetry=e+ + MO Center= 2.9D-15, 2.3D-14, -3.0D-09, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -1.760482 2 O s 53 1.760482 3 O s - 16 1.736473 1 Zn px 38 1.050528 2 O s - 52 -1.050528 3 O s 43 0.999826 2 O px - 57 0.999826 3 O px 40 -0.318502 2 O px - 54 -0.318502 3 O px 13 -0.303957 1 Zn px + 62 0.707717 4 O s 76 -0.707717 5 O s + 61 -0.638001 4 O s 75 0.638001 5 O s + 34 -0.578717 2 O s 48 0.578717 3 O s + 33 0.521709 2 O s 47 -0.521709 3 O s + 64 -0.364938 4 O py 78 -0.364938 5 O py - Vector 57 Occ=0.000000D+00 E=-3.636617D+00 - MO Center= -1.2D-10, 1.7D-08, -4.1D-10, r^2= 3.9D+00 + Vector 57 Occ=0.000000D+00 E= 8.553587D-01 Symmetry=e+ + MO Center= -5.7D-16, 7.5D-15, -3.0D-09, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 -1.529636 6 O s 109 1.529636 7 O s - 17 1.411295 1 Zn py 94 0.986484 6 O s - 108 -0.986484 7 O s 100 0.899767 6 O py - 114 0.899767 7 O py 14 -0.327011 1 Zn py - 97 -0.323556 6 O py 111 -0.323556 7 O py + 34 0.707717 2 O s 48 -0.707717 3 O s + 33 -0.638001 2 O s 47 0.638001 3 O s + 62 0.578717 4 O s 76 -0.578717 5 O s + 61 -0.521709 4 O s 75 0.521709 5 O s + 35 -0.364938 2 O px 49 -0.364938 3 O px - Vector 58 Occ=0.000000D+00 E=-3.414533D+00 - MO Center= 4.0D-09, 4.1D-09, 4.0D-09, r^2= 4.0D+00 + Vector 58 Occ=0.000000D+00 E= 9.108953D-01 Symmetry=e+ + MO Center= 3.4D-15, -1.5D-15, 8.9D-10, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.464291 1 Zn s 3 -1.579393 1 Zn s - 39 -1.074156 2 O s 53 -1.074156 3 O s - 67 -1.063923 4 O s 81 -1.063923 5 O s - 2 0.946370 1 Zn s 95 -0.924594 6 O s - 109 -0.924594 7 O s 38 0.655327 2 O s + 39 0.652568 2 O py 53 0.652568 3 O py + 36 -0.539680 2 O py 50 -0.539680 3 O py + 95 -0.401863 6 O py 109 -0.401863 7 O py + 92 0.384095 6 O py 106 0.384095 7 O py + 13 -0.242751 1 Zn py 67 -0.103880 4 O py - Vector 59 Occ=0.000000D+00 E=-3.259113D+00 - MO Center= -1.9D-11, -1.0D-09, -1.4D-09, r^2= 4.9D+00 + Vector 59 Occ=0.000000D+00 E= 9.108953D-01 Symmetry=e+ + MO Center= -1.9D-16, 7.5D-15, 8.9D-10, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.097628 1 Zn d -1 28 -0.430425 1 Zn d -1 - 69 0.165313 4 O py 83 -0.165313 5 O py - 98 -0.153944 6 O pz 112 0.153944 7 O pz - 23 0.082102 1 Zn d -1 75 -0.081180 4 O d -1 - 89 -0.081180 5 O d -1 103 -0.072853 6 O d -1 + 66 0.652568 4 O px 80 0.652568 5 O px + 63 -0.539680 4 O px 77 -0.539680 5 O px + 94 -0.401863 6 O px 108 -0.401863 7 O px + 91 0.384095 6 O px 105 0.384095 7 O px + 12 -0.242751 1 Zn px 38 -0.103880 2 O px - Vector 60 Occ=0.000000D+00 E=-3.258356D+00 - MO Center= -6.0D-10, -1.0D-09, -4.3D-11, r^2= 4.9D+00 + Vector 60 Occ=0.000000D+00 E= 9.534496D-01 Symmetry=e+ + MO Center= -1.1D-16, 6.7D-15, 1.2D-07, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.098458 1 Zn d -2 27 -0.430408 1 Zn d -2 - 41 -0.164679 2 O py 55 0.164679 3 O py - 96 -0.154228 6 O px 110 0.154228 7 O px - 22 0.081800 1 Zn d -2 46 -0.080522 2 O d -2 - 60 -0.080522 3 O d -2 102 -0.073048 6 O d -2 + 12 0.874358 1 Zn px 94 -0.679718 6 O px + 108 -0.679718 7 O px 91 0.552065 6 O px + 105 0.552065 7 O px 66 -0.495263 4 O px + 80 -0.495263 5 O px 63 0.351715 4 O px + 77 0.351715 5 O px 38 0.284087 2 O px - Vector 61 Occ=0.000000D+00 E=-3.226332D+00 - MO Center= -6.0D-10, -2.5D-11, -1.5D-09, r^2= 4.9D+00 + Vector 61 Occ=0.000000D+00 E= 9.534496D-01 Symmetry=e+ + MO Center= -1.6D-16, -3.5D-15, 1.2D-07, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.047847 1 Zn d 1 30 -0.427271 1 Zn d 1 - 68 -0.173572 4 O px 82 0.173572 5 O px - 42 0.172564 2 O pz 56 -0.172564 3 O pz - 77 -0.088360 4 O d 1 91 -0.088360 5 O d 1 - 49 -0.087410 2 O d 1 63 -0.087410 3 O d 1 + 13 0.874358 1 Zn py 95 -0.679718 6 O py + 109 -0.679718 7 O py 92 0.552065 6 O py + 106 0.552065 7 O py 39 -0.495263 2 O py + 53 -0.495263 3 O py 36 0.351715 2 O py + 50 0.351715 3 O py 67 0.284087 4 O py - Vector 62 Occ=0.000000D+00 E=-2.784964D+00 - MO Center= -1.4D-09, 3.8D-11, -3.2D-09, r^2= 4.9D+00 + Vector 62 Occ=0.000000D+00 E= 9.576898D-01 Symmetry=b + MO Center= -9.6D-15, 1.7D-14, -3.5D-07, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 -0.510849 4 O py 86 -0.510849 5 O py - 44 0.508003 2 O py 58 0.508003 3 O py - 41 -0.312450 2 O py 55 -0.312450 3 O py - 69 0.313849 4 O py 83 0.313849 5 O py - 75 -0.249820 4 O d -1 89 0.249820 5 O d -1 + 40 0.536095 2 O pz 54 0.536095 3 O pz + 68 -0.536095 4 O pz 82 -0.536095 5 O pz + 37 -0.481143 2 O pz 51 -0.481143 3 O pz + 65 0.481143 4 O pz 79 0.481143 5 O pz - Vector 63 Occ=0.000000D+00 E=-2.727190D+00 - MO Center= -4.3D-10, -2.9D-09, -4.8D-09, r^2= 5.1D+00 + Vector 63 Occ=0.000000D+00 E= 9.839587D-01 Symmetry=a + MO Center= -2.7D-15, 1.1D-14, -2.0D-07, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.562169 4 O px 85 0.562169 5 O px - 99 -0.453457 6 O px 113 -0.453457 7 O px - 68 -0.333922 4 O px 82 -0.333922 5 O px - 96 0.281648 6 O px 110 0.281648 7 O px - 77 -0.272770 4 O d 1 91 0.272770 5 O d 1 + 14 0.863287 1 Zn pz 40 -0.602680 2 O pz + 54 -0.602680 3 O pz 68 -0.602680 4 O pz + 82 -0.602680 5 O pz 37 0.466598 2 O pz + 51 0.466598 3 O pz 65 0.466598 4 O pz + 79 0.466598 5 O pz 96 0.281999 6 O pz - Vector 64 Occ=0.000000D+00 E=-2.725214D+00 - MO Center= -2.0D-09, -3.1D-09, -2.8D-10, r^2= 5.1D+00 + Vector 64 Occ=0.000000D+00 E= 1.010050D+00 Symmetry=a + MO Center= 1.8D-16, -3.8D-15, -2.7D-06, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.561135 2 O pz 59 0.561135 3 O pz - 101 -0.454933 6 O pz 115 -0.454933 7 O pz - 42 -0.333344 2 O pz 56 -0.333344 3 O pz - 98 0.282306 6 O pz 112 0.282306 7 O pz - 49 0.271747 2 O d 1 63 -0.271747 3 O d 1 + 4 1.080230 1 Zn s 5 -0.733986 1 Zn s + 96 0.701195 6 O pz 110 -0.701194 7 O pz + 93 -0.551568 6 O pz 107 0.551569 7 O pz + 33 -0.365302 2 O s 47 -0.365302 3 O s + 61 -0.365302 4 O s 75 -0.365302 5 O s - Vector 65 Occ=0.000000D+00 E=-2.532454D+00 - MO Center= 1.5D-09, -2.5D-11, 3.7D-09, r^2= 4.9D+00 + Vector 65 Occ=0.000000D+00 E= 1.035904D+00 Symmetry=a + MO Center= -1.0D-15, -1.6D-14, 7.3D-07, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.491671 4 O px 85 -0.491671 5 O px - 45 0.488660 2 O pz 59 -0.488660 3 O pz - 77 -0.323672 4 O d 1 91 -0.323672 5 O d 1 - 49 0.321273 2 O d 1 63 0.321273 3 O d 1 - 42 -0.310850 2 O pz 56 0.310850 3 O pz + 4 0.888720 1 Zn s 5 -0.649403 1 Zn s + 38 0.537325 2 O px 52 -0.537325 3 O px + 67 0.537325 4 O py 81 -0.537325 5 O py + 90 0.468447 6 O s 104 0.468444 7 O s + 89 -0.458729 6 O s 103 -0.458727 7 O s - Vector 66 Occ=0.000000D+00 E=-2.507113D+00 - MO Center= -1.9D-11, 1.6D-10, 3.8D-10, r^2= 5.0D+00 + Vector 66 Occ=0.000000D+00 E= 1.046659D+00 Symmetry=a + MO Center= -2.6D-15, 1.5D-15, 3.1D-10, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 0.564989 4 O py 86 -0.564989 5 O py - 101 0.423936 6 O pz 115 -0.423936 7 O pz - 75 0.351680 4 O d -1 89 0.351680 5 O d -1 - 69 -0.335174 4 O py 83 0.335174 5 O py - 98 -0.281568 6 O pz 112 0.281568 7 O pz + 39 0.600009 2 O py 53 -0.600009 3 O py + 66 -0.600009 4 O px 80 0.600009 5 O px + 36 -0.471295 2 O py 50 0.471295 3 O py + 63 0.471295 4 O px 77 -0.471295 5 O px - Vector 67 Occ=0.000000D+00 E=-2.504979D+00 - MO Center= 1.2D-10, 6.9D-10, -4.7D-11, r^2= 5.0D+00 + Vector 67 Occ=0.000000D+00 E= 1.063118D+00 Symmetry=e+ + MO Center= 1.3D-15, 5.7D-15, 2.9D-07, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.564050 2 O py 58 -0.564050 3 O py - 99 -0.425852 6 O px 113 0.425852 7 O px - 46 -0.350283 2 O d -2 60 -0.350283 3 O d -2 - 41 -0.334870 2 O py 55 0.334870 3 O py - 96 0.282123 6 O px 110 -0.282123 7 O px + 68 0.573856 4 O pz 82 -0.573856 5 O pz + 95 -0.562772 6 O py 109 0.562772 7 O py + 65 -0.482806 4 O pz 79 0.482806 5 O pz + 92 0.466931 6 O py 106 -0.466930 7 O py + 40 0.109993 2 O pz 54 -0.109993 3 O pz - Vector 68 Occ=0.000000D+00 E=-2.480096D+00 - MO Center= -1.4D-09, 2.9D-10, -3.7D-09, r^2= 5.1D+00 + Vector 68 Occ=0.000000D+00 E= 1.063118D+00 Symmetry=e+ + MO Center= 1.1D-14, 1.6D-15, 2.9D-07, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 2.076115 1 Zn d 2 95 1.738082 6 O s - 109 1.738082 7 O s 34 1.176550 1 Zn d 0 - 39 -0.856688 2 O s 53 -0.856688 3 O s - 67 -0.831671 4 O s 81 -0.831671 5 O s - 94 -0.509757 6 O s 108 -0.509757 7 O s + 40 0.573856 2 O pz 54 -0.573856 3 O pz + 94 -0.562772 6 O px 108 0.562772 7 O px + 37 -0.482806 2 O pz 51 0.482806 3 O pz + 91 0.466931 6 O px 105 -0.466930 7 O px + 68 -0.109993 4 O pz 82 0.109993 5 O pz - Vector 69 Occ=0.000000D+00 E=-2.378203D+00 - MO Center= -2.0D-09, -2.5D-09, -4.7D-09, r^2= 5.1D+00 + Vector 69 Occ=0.000000D+00 E= 1.088729D+00 Symmetry=b + MO Center= -3.3D-16, -3.7D-14, -1.2D-07, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 2.018980 1 Zn d 0 67 -1.492513 4 O s - 81 -1.492513 5 O s 39 1.473756 2 O s - 53 1.473756 3 O s 36 -1.135072 1 Zn d 2 - 66 0.415822 4 O s 80 0.415822 5 O s - 38 -0.411025 2 O s 52 -0.411025 3 O s + 38 0.473014 2 O px 52 -0.473014 3 O px + 67 -0.473014 4 O py 81 0.473014 5 O py + 35 -0.407874 2 O px 49 0.407874 3 O px + 64 0.407874 4 O py 78 -0.407874 5 O py + 33 0.367767 2 O s 34 -0.368981 2 O s - Vector 70 Occ=0.000000D+00 E=-2.340582D+00 - MO Center= 1.0D-09, 8.0D-10, 2.9D-09, r^2= 5.3D+00 + Vector 70 Occ=0.000000D+00 E= 1.290488D+00 Symmetry=a + MO Center= -3.9D-16, -7.1D-15, 3.5D-07, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.147254 1 Zn py 95 -0.813022 6 O s - 109 0.813022 7 O s 44 -0.513426 2 O py - 58 -0.513426 3 O py 72 -0.509921 4 O py - 86 -0.509921 5 O py 94 0.464869 6 O s - 108 -0.464869 7 O s 14 -0.383738 1 Zn py + 14 1.412903 1 Zn pz 90 -1.365903 6 O s + 104 1.365898 7 O s 96 1.037442 6 O pz + 110 1.037441 7 O pz 89 0.920081 6 O s + 103 -0.920079 7 O s 93 -0.511854 6 O pz + 107 -0.511855 7 O pz 11 -0.147030 1 Zn pz - Vector 71 Occ=0.000000D+00 E=-2.322604D+00 - MO Center= 5.2D-10, 1.6D-09, -7.4D-10, r^2= 5.4D+00 + Vector 71 Occ=0.000000D+00 E= 1.348381D+00 Symmetry=e+ + MO Center= -2.0D-14, 6.3D-14, 3.0D-07, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.078840 1 Zn pz 67 0.806376 4 O s - 81 -0.806376 5 O s 101 -0.518457 6 O pz - 115 -0.518457 7 O pz 66 -0.444236 4 O s - 80 0.444236 5 O s 45 -0.429770 2 O pz - 59 -0.429770 3 O pz 15 -0.334190 1 Zn pz + 12 1.483848 1 Zn px 34 -1.399661 2 O s + 48 1.399661 3 O s 38 0.985083 2 O px + 52 0.985083 3 O px 33 0.867479 2 O s + 47 -0.867479 3 O s 13 0.840239 1 Zn py + 62 -0.792567 4 O s 76 0.792567 5 O s - Vector 72 Occ=0.000000D+00 E=-2.322140D+00 - MO Center= -1.1D-10, 1.3D-09, 1.2D-09, r^2= 5.4D+00 + Vector 72 Occ=0.000000D+00 E= 1.348381D+00 Symmetry=e+ + MO Center= 7.9D-14, 1.3D-13, 3.0D-07, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.084740 1 Zn px 39 -0.808988 2 O s - 53 0.808988 3 O s 99 -0.521361 6 O px - 113 -0.521361 7 O px 38 0.444856 2 O s - 52 -0.444856 3 O s 71 -0.429672 4 O px - 85 -0.429672 5 O px 13 -0.335652 1 Zn px + 13 1.483848 1 Zn py 62 -1.399661 4 O s + 76 1.399661 5 O s 67 0.985083 4 O py + 81 0.985083 5 O py 61 0.867479 4 O s + 75 -0.867479 5 O s 12 -0.840239 1 Zn px + 34 0.792567 2 O s 48 -0.792567 3 O s - Vector 73 Occ=0.000000D+00 E=-2.216686D+00 - MO Center= 2.0D-10, 8.6D-10, -9.2D-08, r^2= 4.5D+00 + Vector 73 Occ=0.000000D+00 E= 1.373034D+00 Symmetry=e+ + MO Center= 2.9D-15, -1.0D-14, -3.9D-07, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 0.651181 4 O d -2 88 0.651181 5 O d -2 - 32 0.397551 1 Zn d -2 99 -0.297772 6 O px - 113 0.297772 7 O px 44 -0.225240 2 O py - 58 0.225240 3 O py 102 0.143402 6 O d -2 - 116 0.143402 7 O d -2 96 0.130842 6 O px + 21 0.721389 1 Zn d -1 23 -0.722613 1 Zn d 1 + 16 -0.435417 1 Zn d -1 18 0.436156 1 Zn d 1 + 40 -0.192646 2 O pz 54 0.192646 3 O pz + 68 -0.192319 4 O pz 82 0.192319 5 O pz + 94 -0.136247 6 O px 95 -0.136016 6 O py - Vector 74 Occ=0.000000D+00 E=-2.213453D+00 - MO Center= -4.0D-08, 8.6D-10, 3.5D-10, r^2= 4.5D+00 + Vector 74 Occ=0.000000D+00 E= 1.373034D+00 Symmetry=e+ + MO Center= -2.1D-15, -1.1D-14, -3.9D-07, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.650007 2 O d -1 61 0.650007 3 O d -1 - 33 0.402608 1 Zn d -1 101 -0.300737 6 O pz - 115 0.300737 7 O pz 72 0.225967 4 O py - 86 -0.225967 5 O py 103 0.145671 6 O d -1 - 117 0.145671 7 O d -1 98 0.132176 6 O pz + 21 0.722613 1 Zn d -1 23 0.721389 1 Zn d 1 + 16 -0.436156 1 Zn d -1 18 -0.435417 1 Zn d 1 + 40 0.192319 2 O pz 54 -0.192319 3 O pz + 68 -0.192646 4 O pz 82 0.192646 5 O pz + 94 0.136016 6 O px 95 -0.136247 6 O py - Vector 75 Occ=0.000000D+00 E=-2.177098D+00 - MO Center= 3.5D-12, 9.0D-12, 9.1D-08, r^2= 4.4D+00 + Vector 75 Occ=0.000000D+00 E= 1.378065D+00 Symmetry=b + MO Center= 8.5D-16, 3.7D-15, 2.7D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 0.707094 4 O d -2 88 -0.707094 5 O d -2 + 20 1.025496 1 Zn d -2 15 -0.617185 1 Zn d -2 + 39 -0.229784 2 O py 53 0.229784 3 O py + 66 -0.229784 4 O px 80 0.229784 5 O px + 36 0.134959 2 O py 50 -0.134959 3 O py + 63 0.134959 4 O px 77 -0.134959 5 O px - Vector 76 Occ=0.000000D+00 E=-2.175754D+00 - MO Center= 1.3D-12, 6.2D-11, -1.0D-08, r^2= 4.4D+00 + Vector 76 Occ=0.000000D+00 E= 1.383003D+00 Symmetry=a + MO Center= -6.0D-14, 1.1D-14, -2.6D-06, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.702912 4 O d 2 92 -0.702912 5 O d 2 - 49 0.058500 2 O d 1 63 -0.058500 3 O d 1 - 103 0.043032 6 O d -1 117 -0.043032 7 O d -1 - 101 -0.027773 6 O pz 115 -0.027773 7 O pz + 4 1.754223 1 Zn s 34 -1.322069 2 O s + 48 -1.322069 3 O s 62 -1.322069 4 O s + 76 -1.322069 5 O s 90 -1.219628 6 O s + 104 -1.219632 7 O s 5 0.980605 1 Zn s + 33 0.788796 2 O s 47 0.788796 3 O s - Vector 77 Occ=0.000000D+00 E=-2.173267D+00 - MO Center= 3.9D-08, 9.9D-12, 3.8D-11, r^2= 4.4D+00 + Vector 77 Occ=0.000000D+00 E= 1.599201D+00 Symmetry=b + MO Center= -9.9D-16, -1.9D-13, -2.7D-08, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.707094 2 O d -1 61 -0.707094 3 O d -1 + 24 1.083784 1 Zn d 2 19 -0.509771 1 Zn d 2 + 34 -0.483775 2 O s 48 -0.483775 3 O s + 62 0.483775 4 O s 76 0.483775 5 O s + 38 0.417276 2 O px 52 -0.417276 3 O px + 67 -0.417276 4 O py 81 0.417276 5 O py - Vector 78 Occ=0.000000D+00 E=-2.172009D+00 - MO Center= -5.2D-09, 6.2D-11, 1.6D-11, r^2= 4.4D+00 + Vector 78 Occ=0.000000D+00 E= 1.618459D+00 Symmetry=a + MO Center= -2.8D-15, -5.3D-14, -1.1D-06, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.606127 2 O d 0 62 -0.606127 3 O d 0 - 50 0.355942 2 O d 2 64 -0.355942 3 O d 2 - 77 0.059039 4 O d 1 91 -0.059039 5 O d 1 - 102 -0.043025 6 O d -2 116 0.043025 7 O d -2 - 99 0.027332 6 O px 113 0.027332 7 O px + 22 1.069322 1 Zn d 0 17 -0.521196 1 Zn d 0 + 90 -0.498970 6 O s 104 -0.498972 7 O s + 96 0.459740 6 O pz 110 -0.459741 7 O pz + 89 0.388389 6 O s 103 0.388390 7 O s + 34 0.291215 2 O s 48 0.291215 3 O s - Vector 79 Occ=0.000000D+00 E=-2.115314D+00 - MO Center= 7.9D-09, -2.3D-08, 1.7D-08, r^2= 4.7D+00 + Vector 79 Occ=0.000000D+00 E= 2.529613D+00 Symmetry=e+ + MO Center= 2.0D-12, -1.8D-12, 1.9D-08, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.640380 1 Zn d 0 39 0.473005 2 O s - 53 0.473005 3 O s 67 -0.465528 4 O s - 81 -0.465528 5 O s 104 0.407277 6 O d 0 - 118 0.407277 7 O d 0 36 -0.384169 1 Zn d 2 - 78 0.358954 4 O d 2 92 0.358954 5 O d 2 + 41 0.541631 2 O d -2 55 -0.541631 3 O d -2 + 73 -0.440152 4 O d 2 87 0.440152 5 O d 2 + 69 0.079083 4 O d -2 83 -0.079083 5 O d -2 + 45 0.064266 2 O d 2 59 -0.064266 3 O d 2 + 71 0.046900 4 O d 0 85 -0.046900 5 O d 0 - Vector 80 Occ=0.000000D+00 E=-2.107453D+00 - MO Center= -2.0D-10, -3.6D-08, -4.4D-10, r^2= 4.8D+00 + Vector 80 Occ=0.000000D+00 E= 2.529613D+00 Symmetry=e+ + MO Center= -5.0D-12, -3.6D-11, 1.9D-08, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.701482 1 Zn d 1 105 0.563804 6 O d 1 - 119 0.563804 7 O d 1 45 0.360054 2 O pz - 59 -0.360054 3 O pz 71 -0.356669 4 O px - 85 0.356669 5 O px 49 0.252908 2 O d 1 - 63 0.252908 3 O d 1 77 0.252408 4 O d 1 + 69 0.541631 4 O d -2 83 -0.541631 5 O d -2 + 45 0.440152 2 O d 2 59 -0.440152 3 O d 2 + 41 -0.079083 2 O d -2 55 0.079083 3 O d -2 + 73 0.064266 4 O d 2 87 -0.064266 5 O d 2 + 43 0.046900 2 O d 0 57 -0.046900 3 O d 0 - Vector 81 Occ=0.000000D+00 E=-2.035442D+00 - MO Center= -3.4D-11, 2.3D-08, -7.4D-11, r^2= 4.8D+00 + Vector 81 Occ=0.000000D+00 E= 2.532519D+00 Symmetry=a + MO Center= 2.5D-12, 3.2D-11, 6.7D-10, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 0.607976 6 O d 0 118 -0.607976 7 O d 0 - 106 -0.350409 6 O d 2 120 0.350409 7 O d 2 - 75 -0.059876 4 O d -1 89 0.059876 5 O d -1 - 46 -0.058933 2 O d -2 60 0.058933 3 O d -2 + 41 0.499867 2 O d -2 55 0.499867 3 O d -2 + 69 -0.499867 4 O d -2 83 -0.499867 5 O d -2 + 39 -0.028302 2 O py 53 0.028302 3 O py + 66 0.028302 4 O px 80 -0.028302 5 O px - Vector 82 Occ=0.000000D+00 E=-2.034382D+00 - MO Center= 3.8D-12, 2.5D-08, 8.0D-12, r^2= 4.8D+00 + Vector 82 Occ=0.000000D+00 E= 2.539811D+00 Symmetry=e+ + MO Center= 5.1D-14, 2.3D-12, 8.8D-05, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.707107 6 O d 1 119 -0.707107 7 O d 1 + 100 0.590905 6 O d 1 114 -0.590870 7 O d 1 + 45 -0.299600 2 O d 2 59 0.299600 3 O d 2 + 69 0.236114 4 O d -2 83 -0.236114 5 O d -2 + 43 -0.062168 2 O d 0 57 0.062168 3 O d 0 + 12 0.040030 1 Zn px 34 -0.035958 2 O s - Vector 83 Occ=0.000000D+00 E=-1.947550D+00 - MO Center= -3.7D-08, -1.6D-09, -1.5D-07, r^2= 5.0D+00 + Vector 83 Occ=0.000000D+00 E= 2.539811D+00 Symmetry=e+ + MO Center= 5.5D-14, -1.1D-12, 8.8D-05, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.671129 1 Zn s 4 0.560109 1 Zn s - 3 -0.554963 1 Zn s 76 -0.535152 4 O d 0 - 90 -0.535152 5 O d 0 67 -0.352460 4 O s - 81 -0.352460 5 O s 95 -0.345873 6 O s - 109 -0.345873 7 O s 2 0.338036 1 Zn s + 98 0.590905 6 O d -1 112 -0.590870 7 O d -1 + 73 -0.299600 4 O d 2 87 0.299600 5 O d 2 + 41 -0.236114 2 O d -2 55 0.236114 3 O d -2 + 71 0.062168 4 O d 0 85 -0.062168 5 O d 0 + 13 -0.040030 1 Zn py 62 0.035958 4 O s - Vector 84 Occ=0.000000D+00 E=-1.941616D+00 - MO Center= -2.2D-08, 1.1D-08, -4.3D-08, r^2= 4.8D+00 + Vector 84 Occ=0.000000D+00 E= 2.553281D+00 Symmetry=e+ + MO Center= -5.0D-13, -3.2D-13, -7.9D-05, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.519601 1 Zn d 1 77 0.418373 4 O d 1 - 91 0.418373 5 O d 1 49 0.415245 2 O d 1 - 63 0.415245 3 O d 1 105 -0.375986 6 O d 1 - 119 -0.375986 7 O d 1 45 0.124938 2 O pz - 59 -0.124938 3 O pz 71 -0.118073 4 O px + 100 0.646931 6 O d 1 114 0.646960 7 O d 1 + 44 -0.257439 2 O d 1 58 -0.257439 3 O d 1 + 98 -0.090810 6 O d -1 112 -0.090814 7 O d -1 + 72 0.069792 4 O d 1 86 0.069792 5 O d 1 + 23 0.051224 1 Zn d 1 70 0.036137 4 O d -1 - Vector 85 Occ=0.000000D+00 E=-1.934527D+00 - MO Center= 1.9D-08, -1.8D-08, -2.6D-07, r^2= 4.8D+00 + Vector 85 Occ=0.000000D+00 E= 2.553281D+00 Symmetry=e+ + MO Center= 1.5D-13, -3.3D-12, -7.9D-05, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.835871 1 Zn pz 76 0.573896 4 O d 0 - 90 -0.573896 5 O d 0 67 0.381190 4 O s - 81 -0.381190 5 O s 73 0.328728 4 O pz - 87 0.328728 5 O pz 49 -0.322173 2 O d 1 - 63 0.322173 3 O d 1 15 -0.246107 1 Zn pz + 98 0.646931 6 O d -1 112 0.646960 7 O d -1 + 70 -0.257439 4 O d -1 84 -0.257439 5 O d -1 + 100 0.090810 6 O d 1 114 0.090814 7 O d 1 + 42 0.069792 2 O d -1 56 0.069792 3 O d -1 + 21 0.051224 1 Zn d -1 44 -0.036137 2 O d 1 - Vector 86 Occ=0.000000D+00 E=-1.932419D+00 - MO Center= -2.4D-06, -1.8D-08, 3.6D-08, r^2= 4.8D+00 + Vector 86 Occ=0.000000D+00 E= 2.557379D+00 Symmetry=a + MO Center= 1.1D-13, 1.5D-12, 4.3D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.822865 1 Zn px 50 -0.497947 2 O d 2 - 64 0.497948 3 O d 2 39 -0.376702 2 O s - 53 0.376702 3 O s 77 0.329316 4 O d 1 - 91 -0.329316 5 O d 1 43 0.325881 2 O px - 57 0.325881 3 O px 48 0.280878 2 O d 0 + 99 0.537775 6 O d 0 113 -0.537773 7 O d 0 + 44 -0.324529 2 O d 1 58 0.324529 3 O d 1 + 70 0.324529 4 O d -1 84 -0.324529 5 O d -1 + 14 -0.093459 1 Zn pz 90 0.083740 6 O s + 104 -0.083739 7 O s 96 -0.066339 6 O pz - Vector 87 Occ=0.000000D+00 E=-1.932084D+00 - MO Center= 2.4D-06, 5.0D-10, 4.0D-07, r^2= 4.9D+00 + Vector 87 Occ=0.000000D+00 E= 2.563190D+00 Symmetry=b + MO Center= -3.5D-14, -5.3D-13, -4.8D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.454379 2 O d 2 64 0.454378 3 O d 2 - 76 -0.414056 4 O d 0 90 -0.414056 5 O d 0 - 48 -0.300888 2 O d 0 62 -0.300888 3 O d 0 - 29 0.197539 1 Zn d 0 40 0.195857 2 O px - 54 -0.195857 3 O px 43 -0.184919 2 O px + 97 0.702831 6 O d -2 111 -0.704443 7 O d -2 + 42 0.049469 2 O d -1 56 -0.049469 3 O d -1 + 72 -0.049469 4 O d 1 86 0.049469 5 O d 1 - Vector 88 Occ=0.000000D+00 E=-1.922746D+00 - MO Center= 5.3D-10, 1.5D-08, -3.3D-08, r^2= 4.9D+00 + Vector 88 Occ=0.000000D+00 E= 2.563234D+00 Symmetry=b + MO Center= 2.4D-15, 2.4D-14, 4.8D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.670082 1 Zn d -1 75 0.505899 4 O d -1 - 89 0.505899 5 O d -1 103 0.414174 6 O d -1 - 117 0.414174 7 O d -1 101 -0.324356 6 O pz - 115 0.324356 7 O pz 47 -0.210087 2 O d -1 - 61 -0.210087 3 O d -1 98 0.166300 6 O pz + 97 0.705221 6 O d -2 111 0.703611 7 O d -2 + 41 0.043480 2 O d -2 55 0.043480 3 O d -2 + 69 0.043480 4 O d -2 83 0.043480 5 O d -2 - Vector 89 Occ=0.000000D+00 E=-1.920926D+00 - MO Center= -1.2D-08, 1.5D-08, 1.1D-09, r^2= 4.9D+00 + Vector 89 Occ=0.000000D+00 E= 2.564458D+00 Symmetry=b + MO Center= 1.4D-15, -2.3D-15, -1.4D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.675521 1 Zn d -2 46 0.505687 2 O d -2 - 60 0.505687 3 O d -2 102 0.416664 6 O d -2 - 116 0.416664 7 O d -2 99 -0.324382 6 O px - 113 0.324382 7 O px 74 -0.207397 4 O d -2 - 88 -0.207397 5 O d -2 96 0.166233 6 O px + 101 0.706045 6 O d 2 115 -0.706502 7 O d 2 - Vector 90 Occ=0.000000D+00 E=-1.906106D+00 - MO Center= 2.8D-09, -3.4D-08, 4.1D-09, r^2= 5.3D+00 + Vector 90 Occ=0.000000D+00 E= 2.564613D+00 Symmetry=b + MO Center= -2.7D-15, -4.0D-14, 1.4D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 0.547668 6 O d 2 120 0.547668 7 O d 2 - 36 -0.436518 1 Zn d 2 5 0.399785 1 Zn s - 95 -0.353850 6 O s 109 -0.353850 7 O s - 104 0.312778 6 O d 0 118 0.312778 7 O d 0 - 100 0.253910 6 O py 114 -0.253910 7 O py + 101 0.705523 6 O d 2 115 0.705066 7 O d 2 + 43 -0.034042 2 O d 0 57 -0.034042 3 O d 0 + 71 0.034042 4 O d 0 85 0.034042 5 O d 0 - Vector 91 Occ=0.000000D+00 E=-1.895206D+00 - MO Center= 6.1D-09, 3.2D-08, 2.1D-08, r^2= 5.0D+00 + Vector 91 Occ=0.000000D+00 E= 2.565890D+00 Symmetry=a + MO Center= -3.3D-11, -3.7D-10, -6.9D-09, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 0.413827 6 O d 2 120 -0.413827 7 O d 2 - 17 0.401662 1 Zn py 75 -0.364313 4 O d -1 - 89 0.364313 5 O d -1 46 0.352180 2 O d -2 - 60 -0.352180 3 O d -2 104 0.236422 6 O d 0 - 118 -0.236422 7 O d 0 95 -0.213096 6 O s + 42 0.500000 2 O d -1 56 -0.500000 3 O d -1 + 72 0.500000 4 O d 1 86 -0.500000 5 O d 1 - Vector 92 Occ=0.000000D+00 E=-1.813276D+00 - MO Center= 9.9D-10, -1.1D-10, 2.0D-09, r^2= 5.4D+00 + Vector 92 Occ=0.000000D+00 E= 2.566284D+00 Symmetry=b + MO Center= -2.8D-10, -3.5D-09, 2.4D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.417519 4 O d -1 89 -0.417519 5 O d -1 - 46 0.410782 2 O d -2 60 -0.410782 3 O d -2 - 72 -0.318243 4 O py 86 -0.318243 5 O py - 44 0.287480 2 O py 58 0.287480 3 O py - 104 0.083034 6 O d 0 118 -0.083034 7 O d 0 + 42 0.497546 2 O d -1 56 -0.497546 3 O d -1 + 72 -0.497546 4 O d 1 86 0.497546 5 O d 1 + 97 -0.069961 6 O d -2 111 0.069961 7 O d -2 - Vector 93 Occ=0.000000D+00 E=-1.808324D+00 - MO Center= 1.4D-09, 1.3D-10, -1.5D-08, r^2= 5.6D+00 + Vector 93 Occ=0.000000D+00 E= 2.566330D+00 Symmetry=e+ + MO Center= -1.6D-10, 3.9D-09, -1.2D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.502171 4 O d 1 91 -0.502171 5 O d 1 - 71 0.495833 4 O px 85 0.495833 5 O px - 16 -0.411012 1 Zn px 50 0.165898 2 O d 2 - 64 -0.165898 3 O d 2 48 -0.150697 2 O d 0 - 62 0.150697 3 O d 0 13 0.119896 1 Zn px + 72 0.699842 4 O d 1 86 0.699842 5 O d 1 + 44 0.084038 2 O d 1 58 0.084038 3 O d 1 + 100 -0.041895 6 O d 1 114 -0.041895 7 O d 1 + 42 0.036858 2 O d -1 56 0.036858 3 O d -1 - Vector 94 Occ=0.000000D+00 E=-1.805846D+00 - MO Center= -7.2D-09, 1.4D-10, 2.7D-09, r^2= 5.6D+00 + Vector 94 Occ=0.000000D+00 E= 2.566330D+00 Symmetry=e+ + MO Center= 4.8D-10, 2.4D-11, -1.2D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 -0.507778 2 O d 1 63 0.507778 3 O d 1 - 45 0.493313 2 O pz 59 0.493313 3 O pz - 18 -0.398144 1 Zn pz 76 -0.209267 4 O d 0 - 90 0.209267 5 O d 0 15 0.116230 1 Zn pz - 42 -0.116268 2 O pz 56 -0.116268 3 O pz + 42 0.699842 2 O d -1 56 0.699842 3 O d -1 + 70 0.084038 4 O d -1 84 0.084038 5 O d -1 + 98 -0.041895 6 O d -1 112 -0.041895 7 O d -1 + 72 -0.036858 4 O d 1 86 -0.036858 5 O d 1 - Vector 95 Occ=0.000000D+00 E=-1.786840D+00 - MO Center= -1.6D-10, 2.9D-09, -1.8D-09, r^2= 5.7D+00 + Vector 95 Occ=0.000000D+00 E= 2.568178D+00 Symmetry=b + MO Center= -6.7D-13, -8.9D-12, 5.4D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.607488 1 Zn py 106 0.392852 6 O d 2 - 120 -0.392852 7 O d 2 44 -0.387632 2 O py - 58 -0.387632 3 O py 72 -0.363383 4 O py - 86 -0.363383 5 O py 46 -0.243847 2 O d -2 - 60 0.243847 3 O d -2 104 0.223404 6 O d 0 + 43 0.412508 2 O d 0 57 0.412508 3 O d 0 + 71 -0.412508 4 O d 0 85 -0.412508 5 O d 0 + 45 0.280041 2 O d 2 59 0.280041 3 O d 2 + 73 0.280041 4 O d 2 87 0.280041 5 O d 2 + 24 -0.064275 1 Zn d 2 101 0.045893 6 O d 2 - Vector 96 Occ=0.000000D+00 E=-1.733156D+00 - MO Center= 1.0D-08, 1.6D-11, 2.2D-08, r^2= 5.7D+00 + Vector 96 Occ=0.000000D+00 E= 2.570157D+00 Symmetry=a + MO Center= -8.7D-13, -1.1D-11, -2.6D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.419274 4 O px 85 -0.419274 5 O px - 45 0.410596 2 O pz 59 -0.410596 3 O pz - 49 -0.368049 2 O d 1 63 -0.368049 3 O d 1 - 77 0.362713 4 O d 1 91 0.362713 5 O d 1 - 68 -0.117867 4 O px 82 0.117867 5 O px + 43 0.408611 2 O d 0 57 0.408611 3 O d 0 + 71 0.408611 4 O d 0 85 0.408611 5 O d 0 + 45 0.286089 2 O d 2 59 0.286089 3 O d 2 + 73 -0.286089 4 O d 2 87 -0.286089 5 O d 2 + 4 -0.155005 1 Zn s 34 0.068058 2 O s - Vector 97 Occ=0.000000D+00 E=-1.729970D+00 - MO Center= 1.1D-10, -6.5D-08, 1.4D-10, r^2= 5.9D+00 + Vector 97 Occ=0.000000D+00 E= 2.577253D+00 Symmetry=b + MO Center= -1.0D-13, -1.5D-12, 1.6D-08, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.563623 6 O d -2 116 -0.563623 7 O d -2 - 99 0.440078 6 O px 113 0.440078 7 O px - 16 -0.264437 1 Zn px 19 0.123945 1 Zn px - 50 0.120207 2 O d 2 64 -0.120207 3 O d 2 - 96 -0.094546 6 O px 110 -0.094546 7 O px + 44 0.499428 2 O d 1 58 -0.499428 3 O d 1 + 70 0.499428 4 O d -1 84 -0.499428 5 O d -1 + 101 -0.033029 6 O d 2 115 0.033029 7 O d 2 - Vector 98 Occ=0.000000D+00 E=-1.729936D+00 - MO Center= 2.2D-11, -6.9D-08, 3.4D-10, r^2= 5.9D+00 + Vector 98 Occ=0.000000D+00 E= 2.579405D+00 Symmetry=e+ + MO Center= 1.7D-12, -1.2D-13, -5.5D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 0.564140 6 O d -1 117 -0.564140 7 O d -1 - 101 0.439778 6 O pz 115 0.439778 7 O pz - 18 -0.262291 1 Zn pz 21 0.123815 1 Zn pz - 76 -0.119747 4 O d 0 90 0.119747 5 O d 0 - 98 -0.094357 6 O pz 112 -0.094357 7 O pz + 43 0.624533 2 O d 0 57 -0.624533 3 O d 0 + 100 0.221399 6 O d 1 114 -0.221405 7 O d 1 + 69 -0.188140 4 O d -2 83 0.188140 5 O d -2 + 45 0.159060 2 O d 2 59 -0.159060 3 O d 2 + 12 -0.095425 1 Zn px 34 0.044576 2 O s - Vector 99 Occ=0.000000D+00 E=-1.698264D+00 - MO Center= 1.3D-11, 7.1D-08, 1.2D-08, r^2= 5.9D+00 + Vector 99 Occ=0.000000D+00 E= 2.579405D+00 Symmetry=e+ + MO Center= 1.2D-14, 2.2D-11, -5.5D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 0.467728 4 O py 86 -0.467728 5 O py - 103 0.464319 6 O d -1 117 0.464319 7 O d -1 - 101 0.292209 6 O pz 115 -0.292209 7 O pz - 75 -0.287643 4 O d -1 89 -0.287643 5 O d -1 - 33 0.217855 1 Zn d -1 69 -0.134253 4 O py + 71 0.624533 4 O d 0 85 -0.624533 5 O d 0 + 98 -0.221399 6 O d -1 112 0.221405 7 O d -1 + 41 -0.188140 2 O d -2 55 0.188140 3 O d -2 + 73 -0.159060 4 O d 2 87 0.159060 5 O d 2 + 13 -0.095425 1 Zn py 62 0.044576 4 O s - Vector 100 Occ=0.000000D+00 E=-1.697269D+00 - MO Center= 5.0D-09, 6.8D-08, 2.7D-11, r^2= 5.9D+00 + Vector 100 Occ=0.000000D+00 E= 2.608103D+00 Symmetry=b + MO Center= 1.2D-13, 1.7D-12, 3.4D-08, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.463660 2 O py 58 -0.463660 3 O py - 102 -0.462405 6 O d -2 116 -0.462405 7 O d -2 - 99 -0.297010 6 O px 113 0.297010 7 O px - 46 0.290391 2 O d -2 60 0.290391 3 O d -2 - 32 -0.208745 1 Zn d -2 41 -0.132870 2 O py + 41 0.492875 2 O d -2 55 0.492875 3 O d -2 + 69 0.492875 4 O d -2 83 0.492875 5 O d -2 + 20 0.271052 1 Zn d -2 15 -0.135440 1 Zn d -2 + 97 -0.061368 6 O d -2 111 -0.061368 7 O d -2 + 39 -0.025020 2 O py 53 0.025020 3 O py - Vector 101 Occ=0.000000D+00 E=-1.626898D+00 - MO Center= 6.9D-10, 5.3D-10, 1.5D-09, r^2= 5.6D+00 + Vector 101 Occ=0.000000D+00 E= 2.628489D+00 Symmetry=e+ + MO Center= -3.5D-13, 2.9D-12, -2.2D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 2.677692 1 Zn d 2 95 2.294498 6 O s - 109 2.294498 7 O s 34 1.518040 1 Zn d 0 - 39 -1.032711 2 O s 53 -1.032711 3 O s - 67 -1.002166 4 O s 81 -1.002166 5 O s - 94 -0.700155 6 O s 108 -0.700155 7 O s + 70 0.640709 4 O d -1 84 0.640709 5 O d -1 + 98 0.258629 6 O d -1 112 0.258631 7 O d -1 + 21 0.222206 1 Zn d -1 16 -0.111086 1 Zn d -1 + 44 -0.099989 2 O d 1 58 -0.099989 3 O d 1 + 42 -0.061056 2 O d -1 56 -0.061056 3 O d -1 - Vector 102 Occ=0.000000D+00 E=-1.570248D+00 - MO Center= 2.1D-10, 2.6D-09, 4.4D-10, r^2= 5.8D+00 + Vector 102 Occ=0.000000D+00 E= 2.628489D+00 Symmetry=e+ + MO Center= 6.1D-13, 1.4D-13, -2.2D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 2.781383 1 Zn d 0 67 -2.014091 4 O s - 81 -2.014091 5 O s 39 1.997608 2 O s - 53 1.997608 3 O s 36 -1.579995 1 Zn d 2 - 66 0.554966 4 O s 80 0.554966 5 O s - 38 -0.550599 2 O s 52 -0.550599 3 O s + 44 0.640709 2 O d 1 58 0.640709 3 O d 1 + 100 0.258629 6 O d 1 114 0.258631 7 O d 1 + 23 0.222206 1 Zn d 1 18 -0.111086 1 Zn d 1 + 70 0.099989 4 O d -1 84 0.099989 5 O d -1 + 72 -0.061056 4 O d 1 86 -0.061056 5 O d 1 - Vector 103 Occ=0.000000D+00 E=-1.458746D+00 - MO Center= 1.1D-10, 2.4D-09, 1.5D-09, r^2= 6.6D+00 + Vector 103 Occ=0.000000D+00 E= 2.714801D+00 Symmetry=a + MO Center= -2.2D-14, -2.5D-13, 2.0D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.535859 1 Zn d -1 101 -0.944492 6 O pz - 115 0.944492 7 O pz 72 0.929956 4 O py - 86 -0.929956 5 O py 98 0.274697 6 O pz - 112 -0.274697 7 O pz 69 -0.254245 4 O py - 83 0.254245 5 O py 28 -0.180785 1 Zn d -1 + 4 0.945020 1 Zn s 99 -0.579217 6 O d 0 + 113 -0.579216 7 O d 0 90 -0.314422 6 O s + 104 -0.314419 7 O s 96 0.257950 6 O pz + 110 -0.257948 7 O pz 34 -0.246775 2 O s + 48 -0.246775 3 O s 62 -0.246775 4 O s - Vector 104 Occ=0.000000D+00 E=-1.458490D+00 - MO Center= 6.9D-10, 2.2D-09, 2.4D-10, r^2= 6.6D+00 + Vector 104 Occ=0.000000D+00 E= 2.785375D+00 Symmetry=a + MO Center= 4.7D-14, 5.5D-13, -4.3D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.535938 1 Zn d -2 99 -0.943061 6 O px - 113 0.943061 7 O px 44 -0.931910 2 O py - 58 0.931910 3 O py 96 0.274214 6 O px - 110 -0.274214 7 O px 41 0.254902 2 O py - 55 -0.254902 3 O py 27 -0.180724 1 Zn d -2 + 14 0.815583 1 Zn pz 90 -0.504274 6 O s + 104 0.504276 7 O s 99 -0.468749 6 O d 0 + 113 0.468752 7 O d 0 44 -0.386813 2 O d 1 + 58 0.386813 3 O d 1 70 0.386813 4 O d -1 + 84 -0.386813 5 O d -1 96 0.357828 6 O pz - Vector 105 Occ=0.000000D+00 E=-1.450772D+00 - MO Center= 5.2D-10, 4.0D-10, 1.3D-09, r^2= 6.4D+00 + Vector 105 Occ=0.000000D+00 E= 2.799605D+00 Symmetry=e+ + MO Center= -6.5D-14, 3.0D-13, -1.5D-06, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.664519 1 Zn d 1 45 0.973247 2 O pz - 59 -0.973247 3 O pz 71 -0.970082 4 O px - 85 0.970082 5 O px 42 -0.262877 2 O pz - 56 0.262877 3 O pz 68 0.261788 4 O px - 82 -0.261788 5 O px 105 -0.206005 6 O d 1 + 12 1.009519 1 Zn px 34 -0.669591 2 O s + 48 0.669591 3 O s 38 0.448384 2 O px + 52 0.448384 3 O px 45 -0.441269 2 O d 2 + 59 0.441269 3 O d 2 69 0.337993 4 O d -2 + 83 -0.337993 5 O d -2 43 0.325779 2 O d 0 - Vector 106 Occ=0.000000D+00 E=-1.219238D+00 - MO Center= -8.2D-10, -8.5D-10, -1.3D-09, r^2= 9.3D+00 + Vector 106 Occ=0.000000D+00 E= 2.799605D+00 Symmetry=e+ + MO Center= 3.5D-14, -3.3D-13, -1.5D-06, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.582153 1 Zn s 39 -1.355938 2 O s - 53 -1.355938 3 O s 67 -1.351055 4 O s - 81 -1.351055 5 O s 4 -0.962677 1 Zn s - 95 -0.687514 6 O s 109 -0.687514 7 O s - 38 0.535843 2 O s 52 0.535843 3 O s + 13 1.009519 1 Zn py 62 -0.669591 4 O s + 76 0.669591 5 O s 67 0.448384 4 O py + 81 0.448384 5 O py 73 0.441269 4 O d 2 + 87 -0.441269 5 O d 2 41 0.337993 2 O d -2 + 55 -0.337993 3 O d -2 71 0.325779 4 O d 0 - Vector 107 Occ=0.000000D+00 E=-4.800849D-01 - MO Center= 1.8D-10, 1.2D-09, 3.7D-10, r^2= 1.1D+01 + Vector 107 Occ=0.000000D+00 E= 2.898227D+00 Symmetry=a + MO Center= 7.1D-14, 5.7D-13, -2.0D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.886535 1 Zn py 95 -1.101000 6 O s - 109 1.101000 7 O s 94 0.425076 6 O s - 108 -0.425076 7 O s 44 -0.415614 2 O py - 58 -0.415614 3 O py 72 -0.415455 4 O py - 86 -0.415455 5 O py 41 0.118887 2 O py + 22 0.655518 1 Zn d 0 4 -0.531207 1 Zn s + 99 -0.369755 6 O d 0 113 -0.369756 7 O d 0 + 45 0.337808 2 O d 2 59 0.337808 3 O d 2 + 73 -0.337808 4 O d 2 87 -0.337808 5 O d 2 + 34 0.282779 2 O s 48 0.282779 3 O s - Vector 108 Occ=0.000000D+00 E=-4.061247D-01 - MO Center= 1.4D-10, 2.8D-10, 1.4D-09, r^2= 1.1D+01 + Vector 108 Occ=0.000000D+00 E= 2.993269D+00 Symmetry=b + MO Center= 4.2D-14, 3.8D-13, -2.8D-09, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.872815 1 Zn pz 67 1.098738 4 O s - 81 -1.098738 5 O s 66 -0.421532 4 O s - 80 0.421532 5 O s 101 -0.407667 6 O pz - 115 -0.407667 7 O pz 45 -0.399305 2 O pz - 59 -0.399305 3 O pz 98 0.120813 6 O pz + 24 0.761782 1 Zn d 2 45 -0.394700 2 O d 2 + 59 -0.394700 3 O d 2 73 -0.394700 4 O d 2 + 87 -0.394700 5 O d 2 19 -0.303261 1 Zn d 2 + 34 -0.275184 2 O s 48 -0.275184 3 O s + 62 0.275184 4 O s 76 0.275184 5 O s - Vector 109 Occ=0.000000D+00 E=-4.058179D-01 - MO Center= 9.0D-10, 2.8D-10, 2.8D-10, r^2= 1.1D+01 + Vector 109 Occ=0.000000D+00 E= 6.455488D+00 Symmetry=b + MO Center= 5.2D-17, 5.8D-17, 4.1D-10, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.873011 1 Zn px 39 -1.099104 2 O s - 53 1.099104 3 O s 38 0.421858 2 O s - 52 -0.421858 3 O s 99 -0.407552 6 O px - 113 -0.407552 7 O px 71 -0.399051 4 O px - 85 -0.399051 5 O px 96 0.120767 6 O px + 30 1.000053 1 Zn f 2 - Vector 110 Occ=0.000000D+00 E=-2.113446D-01 - MO Center= 3.6D-11, -6.7D-08, -3.8D-10, r^2= 8.9D+00 + Vector 110 Occ=0.000000D+00 E= 6.457829D+00 Symmetry=b + MO Center= 5.6D-17, 7.5D-17, 4.9D-10, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 0.760015 6 O py 114 -0.760015 7 O py - 95 0.439566 6 O s 109 0.439566 7 O s - 94 -0.410874 6 O s 108 -0.410874 7 O s - 4 0.325591 1 Zn s 97 -0.287471 6 O py - 111 0.287471 7 O py 3 -0.177629 1 Zn s + 26 1.000000 1 Zn f -2 - Vector 111 Occ=0.000000D+00 E=-1.654242D-01 - MO Center= 2.6D-11, 6.6D-08, 4.6D-11, r^2= 8.9D+00 + Vector 111 Occ=0.000000D+00 E= 6.460997D+00 Symmetry=e+ + MO Center= 1.4D-17, 7.0D-17, 1.0D-09, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 0.861393 6 O py 114 0.861393 7 O py - 17 0.700775 1 Zn py 95 0.552430 6 O s - 109 -0.552430 7 O s 94 -0.456204 6 O s - 108 0.456204 7 O s 20 -0.351062 1 Zn py - 97 -0.304494 6 O py 111 -0.304494 7 O py + 29 0.773095 1 Zn f 1 31 0.584021 1 Zn f 3 + 27 0.197599 1 Zn f -1 25 -0.149273 1 Zn f -3 - Vector 112 Occ=0.000000D+00 E=-8.095259D-02 - MO Center= -9.9D-09, 2.0D-11, -2.3D-08, r^2= 8.4D+00 + Vector 112 Occ=0.000000D+00 E= 6.460997D+00 Symmetry=e+ + MO Center= 6.6D-17, 1.1D-16, 1.0D-09, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.574448 4 O pz 87 -0.574448 5 O pz - 43 0.560365 2 O px 57 -0.560365 3 O px - 67 -0.286032 4 O s 81 -0.286032 5 O s - 39 0.279736 2 O s 53 0.279736 3 O s - 66 0.275817 4 O s 80 0.275817 5 O s + 27 0.773095 1 Zn f -1 25 -0.584021 1 Zn f -3 + 29 -0.197599 1 Zn f 1 31 -0.149273 1 Zn f 3 - Vector 113 Occ=0.000000D+00 E=-2.318863D-02 - MO Center= 4.8D-11, 6.8D-11, -2.9D-08, r^2= 8.4D+00 + Vector 113 Occ=0.000000D+00 E= 6.473883D+00 Symmetry=a + MO Center= 1.1D-17, 4.5D-17, 2.5D-09, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.934550 4 O pz 87 0.934550 5 O pz - 18 0.835886 1 Zn pz 67 -0.424798 4 O s - 81 0.424798 5 O s 66 0.406694 4 O s - 80 -0.406694 5 O s 21 -0.339652 1 Zn pz - 70 -0.313307 4 O pz 84 -0.313307 5 O pz + 28 1.000365 1 Zn f 0 14 0.093710 1 Zn pz + 90 -0.076250 6 O s 104 0.076250 7 O s + 96 0.061977 6 O pz 110 0.061977 7 O pz + 89 0.043342 6 O s 103 -0.043342 7 O s - Vector 114 Occ=0.000000D+00 E=-2.117795D-02 - MO Center= -2.7D-08, 4.6D-11, 6.1D-11, r^2= 8.4D+00 + Vector 114 Occ=0.000000D+00 E= 6.480152D+00 Symmetry=e+ + MO Center= -8.8D-18, -6.9D-17, 5.2D-10, r^2= 2.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.934518 2 O px 57 0.934518 3 O px - 16 0.835422 1 Zn px 39 0.424432 2 O s - 53 -0.424432 3 O s 38 -0.406547 2 O s - 52 0.406547 3 O s 19 -0.338801 1 Zn px - 40 -0.313363 2 O px 54 -0.313363 3 O px + 25 0.756653 1 Zn f -3 27 0.571600 1 Zn f -1 + 31 -0.254658 1 Zn f 3 29 0.192377 1 Zn f 1 + 13 -0.147247 1 Zn py 62 0.114605 4 O s + 76 -0.114605 5 O s 67 -0.084916 4 O py + 81 -0.084916 5 O py 61 -0.058102 4 O s - Vector 115 Occ=0.000000D+00 E= 7.980701D-03 - MO Center= 3.7D-08, 1.6D-09, 5.3D-08, r^2= 8.6D+00 + Vector 115 Occ=0.000000D+00 E= 6.480152D+00 Symmetry=e+ + MO Center= 5.2D-17, 7.2D-17, 5.2D-10, r^2= 2.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.127810 1 Zn s 43 0.637993 2 O px - 57 -0.637993 3 O px 73 -0.624771 4 O pz - 87 0.624771 5 O pz 3 -0.538311 1 Zn s - 2 0.301037 1 Zn s 38 -0.268005 2 O s - 39 0.268012 2 O s 52 -0.268005 3 O s - - Vector 116 Occ=0.000000D+00 E= 9.259360D-01 - MO Center= 2.0D-11, 7.4D-11, 8.6D-11, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -1.419250 1 Zn s 5 1.408023 1 Zn s - 4 -0.470542 1 Zn s 39 -0.123806 2 O s - 53 -0.123806 3 O s 67 -0.123741 4 O s - 81 -0.123741 5 O s 95 -0.088468 6 O s - 109 -0.088468 7 O s 3 0.068908 1 Zn s - - Vector 117 Occ=0.000000D+00 E= 5.059156D+01 - MO Center= -3.8D-11, -4.5D-14, -5.1D-14, r^2= 5.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.158214 1 Zn px 10 0.674133 1 Zn px - 13 -0.413513 1 Zn px 16 0.254712 1 Zn px - 39 -0.092801 2 O s 53 0.092801 3 O s - 43 0.059171 2 O px 57 0.059171 3 O px - 71 -0.026265 4 O px 85 -0.026265 5 O px - - Vector 118 Occ=0.000000D+00 E= 5.065110D+01 - MO Center= -5.4D-14, -1.2D-13, -8.1D-11, r^2= 5.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.158113 1 Zn pz 12 0.672903 1 Zn pz - 15 -0.412704 1 Zn pz 18 0.254210 1 Zn pz - 67 0.092615 4 O s 81 -0.092615 5 O s - 73 0.059051 4 O pz 87 0.059051 5 O pz - 45 -0.026214 2 O pz 59 -0.026214 3 O pz - - Vector 119 Occ=0.000000D+00 E= 5.066685D+01 - MO Center= -5.2D-14, -8.3D-11, -1.0D-13, r^2= 5.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.158316 1 Zn py 11 0.674215 1 Zn py - 14 -0.414897 1 Zn py 17 0.243421 1 Zn py - 95 -0.086743 6 O s 109 0.086743 7 O s - 100 0.060409 6 O py 114 0.060409 7 O py - 94 0.028794 6 O s 108 -0.028794 7 O s - - Vector 120 Occ=0.000000D+00 E= 7.022870D+01 - MO Center= 3.8D-11, 8.2D-11, 8.0D-11, r^2= 5.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.507709 1 Zn s 2 1.414594 1 Zn s - 3 -0.928492 1 Zn s 4 0.421343 1 Zn s - 39 -0.096353 2 O s 53 -0.096353 3 O s - 67 -0.096465 4 O s 81 -0.096465 5 O s - 43 0.066024 2 O px 57 -0.066024 3 O px + 31 0.756653 1 Zn f 3 29 -0.571600 1 Zn f 1 + 25 0.254658 1 Zn f -3 27 0.192377 1 Zn f -1 + 12 -0.147247 1 Zn px 34 0.114605 2 O s + 48 -0.114605 3 O s 38 -0.084916 2 O px + 52 -0.084916 3 O px 33 -0.058102 2 O s alpha - beta orbital overlaps @@ -2862,69 +2782,68 @@ task dft property alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 9 10 8 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 1.000 + beta 1 2 5 4 3 6 7 8 10 9 + overlap 1.000 1.000 1.000 0.810 0.810 1.000 1.000 1.000 0.975 0.975 alpha 11 12 13 14 15 16 17 18 19 20 - beta 14 15 12 13 11 16 18 19 17 20 - overlap 0.993 1.000 1.000 1.000 0.992 1.000 1.000 1.000 1.000 0.997 + beta 11 12 15 14 13 21 20 16 18 17 + overlap 1.000 1.000 1.000 0.882 0.882 0.924 0.999 0.926 0.999 0.999 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 29 30 - overlap 0.997 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + beta 19 26 23 24 25 22 34 41 40 36 + overlap 0.999 0.967 0.887 0.887 0.994 1.000 0.963 0.782 0.782 0.727 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 34 33 35 36 37 38 39 41 - overlap 1.000 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 0.999 + beta 37 27 42 43 44 39 38 28 29 30 + overlap 0.727 0.738 0.967 0.588 0.588 0.759 1.000 0.614 0.614 0.991 alpha 41 42 43 44 45 46 47 48 49 50 - beta 40 42 43 44 45 46 47 48 49 50 - overlap 1.000 1.000 1.000 1.000 0.999 1.000 1.000 1.000 1.000 1.000 + beta 35 33 32 31 45 46 47 48 49 51 + overlap 1.000 0.701 0.701 0.999 0.995 0.993 0.995 0.934 0.934 0.733 alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 52 53 54 55 56 57 58 59 60 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + beta 52 54 53 50 60 61 55 57 56 62 + overlap 0.733 0.999 0.990 0.996 0.635 0.635 1.000 0.710 0.710 1.000 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 70 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + beta 63 64 59 58 67 68 65 69 66 70 + overlap 0.999 0.945 0.537 0.537 0.762 0.762 0.948 1.000 0.999 0.999 alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 75 76 77 78 79 80 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + beta 73 74 71 72 76 75 78 77 87 88 + overlap 0.736 0.736 0.895 0.895 0.991 0.999 0.994 1.000 0.995 0.997 alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 83 84 85 86 87 88 89 90 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + beta 89 90 84 85 83 82 86 97 99 98 + overlap 0.999 0.998 0.953 0.953 0.684 0.684 0.983 0.999 0.853 0.853 alpha 91 92 93 94 95 96 97 98 99 100 - beta 91 92 93 94 95 96 98 97 99 100 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + beta 93 94 92 91 96 95 81 101 102 80 + overlap 0.986 0.986 0.995 1.000 0.937 0.991 1.000 0.963 0.963 0.921 alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + beta 79 103 100 104 106 105 107 108 112 111 + overlap 0.921 0.915 0.997 0.983 0.963 0.963 0.963 0.994 0.963 0.963 - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 115 116 118 119 117 120 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - + alpha 111 112 113 114 115 + beta 110 109 113 114 115 + overlap 1.000 1.000 1.000 0.879 0.879 -------------------------- Expectation value of S2: -------------------------- - = 2.0019 (Exact = 2.0000) + = 6.0395 (Exact = 2.0000) center of mass @@ -2934,29 +2853,29 @@ task dft property moments of inertia (a.u.) ------------------ 960.739095236686 0.000000000000 0.000000000000 - 0.000000000000 913.901636372590 0.000000000000 - 0.000000000000 0.000000000000 960.739095236686 + 0.000000000000 960.739095236686 0.000000000000 + 0.000000000000 0.000000000000 913.901636372590 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 50.000000 -10.000000 -8.000000 68.000000 + 0 0 0 0 -0.000000 -40.000000 -38.000000 78.000000 - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 0.000024 -0.000000 0.000024 0.000000 - 2 2 0 0 170.303398 -29.199837 -29.044881 228.548116 - 2 1 1 0 -0.000000 0.000000 -0.000000 0.000000 - 2 1 0 1 -0.000009 0.000001 -0.000009 0.000000 - 2 0 2 0 188.036185 -32.138096 -31.800016 251.974298 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 170.467425 -29.209385 -28.871305 228.548116 + 2 2 0 0 -37.407235 -126.051961 -139.903390 228.548116 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -37.407235 -126.051961 -139.903390 228.548116 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -29.087080 -172.898603 -108.162775 251.974298 - Task times cpu: 1.8s wall: 1.8s + Task times cpu: 20.8s wall: 21.3s NWChem Input Module @@ -2983,7 +2902,7 @@ task dft property ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - zn stuttgart rsc 1997 14 36 6s5p3d + zn def2-svp 11 31 5s3p2d1f O def2-svp 6 14 3s2p1d @@ -2994,16 +2913,16 @@ task dft property SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 13 - No. of electrons : 18 - Alpha electrons : 10 - Beta electrons : 8 - Charge : -10 + No. of electrons : 78 + Alpha electrons : 40 + Beta electrons : 38 + Charge : 0 Spin multiplicity: 3 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 99 + Maximum number of iterations: 30 This is a Direct SCF calculation. - AO basis - number of functions: 120 - number of shells: 50 + AO basis - number of functions: 115 + number of shells: 47 Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -3018,17 +2937,16 @@ task dft property Grid Information ---------------- - Grid used for XC integration: fine + Grid used for XC integration: xfine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - zn 1.35 140 16.0 974 - O 0.60 70 10.0 590 - O1 0.60 70 10.0 590 - bq_zn 0.00 0 0.0 0 + zn 1.35 160 8.0 1454 + O 0.60 100 10.0 1454 + bqZn 0.00 0 0.0 0 Grid pruning is: off - Number of quadrature shells: 560 + Number of quadrature shells: 760 Spatial weights used: Erf1 Convergence Information @@ -3043,7 +2961,7 @@ task dft property Damping( 0%) Levelshifting(0.0) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 99 iters 99 iters + dE off: 2 iters 30 iters 30 iters Screening Tolerance Information @@ -3054,43 +2972,69 @@ task dft property XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-09 - dft: using ZORA + Performing ZORA calculations + ---------------------------- + Superposition of Atomic Density Guess ------------------------------------- - Sum of atomic energies: -693.02059545 - Performing ZORA calculations - ---------------------------- - + Sum of atomic energies: -2225.70840314 - Read atomic ZORA corrections from ./dft_zorahyperf_zno6bq.zora_sf + Read atomic ZORA corrections from ./zno_g.zora_sf + + dft_zora_read: failed to open./zno_g.zora_sf + Generating atomic ZORA corrections + ---------------------------------- + + In dft_scf:: zora:Knucl= F + + Grid_pts file = ./zno_g.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 133 Max. recs in file = 523982 + + + Wrote atomic ZORA corrections to ./zno_g.zora_sf Loading old vectors from job with title : dft_zorahyperf_zno6bq - Time after variat. SCF: 2.4 - Time prior to 1st pass: 2.4 - - Grid_pts file = /big_scratch/dft_zorahyperf_zno6bq.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 28950016 - + Time after variat. SCF: 38.1 + Time prior to 1st pass: 38.1 + Resetting Diis Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 85.61 85609410 - Stack Space remaining (MW): 142.68 142684636 + Heap Space remaining (MW): 11.45 11445558 + Stack Space remaining (MW): 13.08 13079276 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -665.4377581237 -5.35D+02 5.19D-05 2.30D-03 2.8 - 5.17D-05 2.21D-03 - d= 0,ls=0.0,diis 2 -665.4378592848 -1.01D-04 4.24D-07 4.15D-08 3.2 - 5.61D-07 5.30D-08 - d= 0,ls=0.0,diis 3 -665.4378592874 -2.57D-09 1.23D-08 4.12D-11 3.6 - 1.24D-08 3.35D-11 + d= 0,ls=0.0,diis 1 -2252.6605251375 -2.79D+03 1.31D-03 6.06D-01 42.3 + 1.26D-03 6.14D-01 + d= 0,ls=0.0,diis 2 -2252.6657386645 -5.21D-03 6.35D-04 4.28D-03 46.5 + 6.65D-04 4.25D-03 + d= 0,ls=0.0,diis 3 -2252.6617281764 4.01D-03 4.78D-04 2.06D-02 50.7 + 4.82D-04 2.04D-02 + d= 0,ls=0.0,diis 4 -2252.6668212934 -5.09D-03 3.49D-05 4.17D-05 54.9 + 9.95D-05 5.46D-05 + d= 0,ls=0.0,diis 5 -2252.6668132684 8.02D-06 1.61D-05 6.23D-05 59.1 + 5.56D-05 5.89D-05 + d= 0,ls=0.0,diis 6 -2252.6668441289 -3.09D-05 7.29D-06 3.23D-06 63.4 + 4.45D-05 3.44D-06 + d= 0,ls=0.0,diis 7 -2252.6668306053 1.35D-05 6.31D-06 2.14D-05 67.6 + 3.66D-05 3.04D-05 + d= 0,ls=0.0,diis 8 -2252.6668455619 -1.50D-05 3.85D-06 3.12D-07 71.8 + 6.49D-06 2.32D-07 + d= 0,ls=0.0,diis 9 -2252.6668457554 -1.93D-07 1.22D-06 4.22D-08 76.0 + 4.84D-06 3.98D-08 + d= 0,ls=0.0,diis 10 -2252.6668458079 -5.26D-08 1.78D-06 6.78D-09 80.2 + 3.72D-06 7.54D-09 + d= 0,ls=0.0,diis 11 -2252.6668458285 -2.06D-08 1.13D-06 1.50D-09 84.5 + 4.12D-07 1.63D-09 + d= 0,ls=0.0,diis 12 -2252.6668458347 -6.21D-09 6.07D-07 2.74D-09 88.7 + 2.82D-07 2.30D-09 Commencing ZORA Property Calculations ------------------------------------- @@ -3099,2301 +3043,2136 @@ dft_zorahyperf_zno6bq dft_zora_Hypefine: ofinite= F nat_slc= 1 In dft_zora_Hyperfine:: atomnr( 1)= 1 - starting at time 3.77s -CHECK:(atom,ofinite,atmass,zetanucl_slc)=( 1,F, 63.92910000, 274363366.80019242) - Grid integrated density: 68.000000353952 - Requested integration accuracy: 0.10E-06 -gFCSD( 1, 1, 1)= -8.02917900 -gFCSD( 1, 1, 2)= -0.00000408 -gFCSD( 1, 1, 3)= -0.00064375 -gFCSD( 1, 2, 1)= -0.00000408 -gFCSD( 1, 2, 2)= 4.04694039 -gFCSD( 1, 2, 3)= -0.00000000 -gFCSD( 1, 3, 1)= -0.00064375 -gFCSD( 1, 3, 2)= -0.00000000 -gFCSD( 1, 3, 3)= 4.04381271 - Grid integrated density: 68.000000353952 - Requested integration accuracy: 0.10E-06 +CHECK:(atom,ofinite,atmass,zetanucl_slc)=( 1,F, 63.92910000, 274363366.80019248) +gFCSD( 1, 1, 1)= 1.27014224 +gFCSD( 1, 1, 2)= -0.00000000 +gFCSD( 1, 1, 3)= 0.00000002 +gFCSD( 1, 2, 1)= -0.00000000 +gFCSD( 1, 2, 2)= 1.27011489 +gFCSD( 1, 2, 3)= -0.00000008 +gFCSD( 1, 3, 1)= 0.00000002 +gFCSD( 1, 3, 2)= -0.00000008 +gFCSD( 1, 3, 3)= 3.53124772 - Wrote ZORA NMR data to ./dft_zorahyperf_zno6bq.zora_nmrhyp + Wrote ZORA NMR data to ./zno_g.zora_nmrhyp -(nogshift,skip_gshiftAOev,done_Fji)=( 0,F,F) +(nogshift,skip_gshiftAOev,done_Fji)=( 0, F, F) In dft_zora_EPR:: slc_spinpolAO= 0 WARNING: SLC A-B contrib In dft_zora_EPR:: zora:Knucl= F - Grid integrated density: 68.000000353952 - Requested integration accuracy: 0.10E-06 -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 1)=( -0.00118365, 0.00000009, -0.00118357, 0.00287650, 0.00169293, 0.33857610, 0.34026903) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 2)=( -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000005, 0.00000005) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 3)=( 0.00000000, -0.00000000, 0.00000000, 0.00000006, 0.00000006, 0.00000835, 0.00000841) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 1)=( -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000005, 0.00000005) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 2)=( -0.00114983, -0.00000210, -0.00115193, 0.00194565, 0.00079371, 0.18254604, 0.18333975) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 3)=( 0.00000000, -0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 1)=( 0.00000000, -0.00000000, 0.00000000, 0.00000006, 0.00000006, 0.00000835, 0.00000841) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 2)=( 0.00000000, -0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 3)=( -0.00109835, -0.00000139, -0.00109974, 0.00157678, 0.00047705, 0.18216295, 0.18263999) - Grid integrated density: 68.000000353952 - Requested integration accuracy: 0.10E-06 +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 1)=( 0.00526755, 0.00615905, 0.01142660, 0.00302593, 0.01445253, -0.00159298, 0.01285955) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 2)=( -0.00000005, -0.00000012, -0.00000016, -0.00000045, -0.00000062, 0.00000053, -0.00000009) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 3)=( -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, -0.00000000) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 1)=( 0.00000005, 0.00000012, 0.00000016, 0.00000045, 0.00000062, -0.00000053, 0.00000009) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 2)=( 0.00526785, 0.00615915, 0.01142700, 0.00302618, 0.01445318, -0.00159218, 0.01286100) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 3)=( 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, 0.00000000) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 1)=( -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, -0.00000000) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 2)=( 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, 0.00000000) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 3)=( -0.01759758, -0.00939291, -0.02699050, -0.01012076, -0.03711125, -0.13094798, -0.16805923) - Wrote ZORA NMR data to ./dft_zorahyperf_zno6bq.zora_nmrgshift + Wrote ZORA NMR data to ./zno_g.zora_nmrgshift - Wrote ZORA NMR data to ./dft_zorahyperf_zno6bq.zora_nmrgshift_AB + Wrote ZORA NMR data to ./zno_g.zora_nmrgshift_AB - Total DFT energy = -665.437859287367 - One electron energy = -612.992068923930 - Coulomb energy = 112.607495810244 - Exchange-Corr. energy = -34.966145162192 - Nuclear repulsion energy = -130.087141011489 + Total DFT energy = -2252.666845834696 + One electron energy = -4204.335649223633 + Coulomb energy = 1531.422566037346 + Exchange-Corr. energy = -121.033780026986 + Nuclear repulsion energy = 541.280017378578 - Scaling correction = 0.266843460843 + Scaling correction = 8.784742171760 - Numeric. integr. density = 18.000000108946 + Numeric. integr. density = 78.000000000744 - Total iterative time = 7.2s + Total iterative time = 304.2s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-2.664848D+01 - MO Center= 4.2D-13, 1.4D-14, 1.5D-05, r^2= 4.0D+00 + Vector 1 Occ=1.000000D+00 E=-3.523268D+02 + MO Center= 9.0D-14, 2.7D-13, -8.3D-12, r^2= 9.6D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.702343 4 O s 79 0.702348 5 O s + 1 0.999237 1 Zn s - Vector 2 Occ=1.000000D+00 E=-2.664843D+01 - MO Center= 2.1D-15, 1.4D-14, -1.5D-05, r^2= 4.0D+00 + Vector 2 Occ=1.000000D+00 E=-4.350679D+01 + MO Center= 1.5D-10, 4.4D-10, -2.3D-08, r^2= 1.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.702452 4 O s 79 -0.702447 5 O s + 2 1.052385 1 Zn s 1 -0.332668 1 Zn s - Vector 3 Occ=1.000000D+00 E=-2.664392D+01 - MO Center= 2.1D-06, 1.4D-14, -2.4D-12, r^2= 4.0D+00 + Vector 3 Occ=1.000000D+00 E=-3.782212D+01 + MO Center= 5.6D-12, 1.7D-11, 2.1D-08, r^2= 1.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.702347 2 O s 51 0.702346 3 O s + 8 0.995698 1 Zn pz - Vector 4 Occ=1.000000D+00 E=-2.664387D+01 - MO Center= -2.1D-06, 1.4D-14, 1.4D-14, r^2= 4.0D+00 + Vector 4 Occ=1.000000D+00 E=-3.781558D+01 + MO Center= 5.7D-12, -4.0D-10, -7.2D-10, r^2= 1.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.702450 2 O s 51 -0.702451 3 O s + 7 0.995743 1 Zn py - Vector 5 Occ=1.000000D+00 E=-2.650273D+01 - MO Center= 2.0D-15, 1.1D-05, 1.2D-14, r^2= 4.4D+00 + Vector 5 Occ=1.000000D+00 E=-3.781558D+01 + MO Center= -1.3D-10, 1.7D-11, -7.2D-10, r^2= 1.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 0.702391 6 O s 107 0.702388 7 O s + 6 0.995743 1 Zn px - Vector 6 Occ=1.000000D+00 E=-2.650268D+01 - MO Center= 1.5D-15, -1.1D-05, 1.2D-14, r^2= 4.4D+00 + Vector 6 Occ=1.000000D+00 E=-1.946163D+01 + MO Center= 9.2D-12, 2.8D-11, 8.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 0.702493 6 O s 107 -0.702496 7 O s + 88 0.827631 6 O s 102 0.541980 7 O s + 89 -0.031182 6 O s - Vector 7 Occ=1.000000D+00 E=-2.132235D+01 - MO Center= 2.3D-11, 3.0D-10, 3.0D-10, r^2= 1.1D-01 + Vector 7 Occ=1.000000D+00 E=-1.946161D+01 + MO Center= 8.0D-12, 2.4D-11, -8.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.236307 1 Zn s 1 0.480623 1 Zn s - 3 0.030473 1 Zn s 4 0.025143 1 Zn s - 26 -0.025176 1 Zn d 2 + 102 0.827649 7 O s 88 -0.542007 6 O s + 103 -0.031089 7 O s - Vector 8 Occ=1.000000D+00 E=-1.941598D+01 - MO Center= 2.7D-12, 7.9D-11, -2.0D-10, r^2= 1.2D-01 + Vector 8 Occ=1.000000D+00 E=-1.931939D+01 + MO Center= 1.2D-02, 5.0D-02, -3.9D-10, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.055980 1 Zn pz 9 0.100262 1 Zn pz - 18 0.029135 1 Zn pz 15 -0.027985 1 Zn pz + 60 0.524029 4 O s 74 0.500241 5 O s + 32 0.480095 2 O s 46 0.473707 3 O s - Vector 9 Occ=1.000000D+00 E=-1.941034D+01 - MO Center= 2.7D-12, -2.0D-10, 7.9D-11, r^2= 1.2D-01 + Vector 9 Occ=1.000000D+00 E=-1.931934D+01 + MO Center= 9.4D-05, -1.3D-02, -3.5D-10, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.056440 1 Zn py 8 0.100281 1 Zn py - 14 -0.028687 1 Zn py 17 0.027816 1 Zn py + 74 -0.702001 5 O s 60 0.697620 4 O s + 75 0.025177 5 O s - Vector 10 Occ=1.000000D+00 E=-1.920867D+01 - MO Center= -1.5D-11, 8.5D-11, 8.5D-11, r^2= 1.2D-01 + Vector 10 Occ=1.000000D+00 E=-1.931933D+01 + MO Center= 3.9D-03, -3.1D-05, -3.6D-10, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.051862 1 Zn px 7 0.099745 1 Zn px - 16 0.027677 1 Zn px + 32 0.700638 2 O s 46 -0.699279 3 O s + 33 -0.025107 2 O s 47 0.025069 3 O s - Vector 11 Occ=0.000000D+00 E=-1.608340D+01 - MO Center= -1.5D-14, -8.3D-11, -8.7D-11, r^2= 1.5D-01 + Vector 11 Occ=1.000000D+00 E=-1.931928D+01 + MO Center= -1.6D-02, -3.7D-02, -3.5D-10, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.922202 1 Zn d 0 26 0.496117 1 Zn d 2 - 29 -0.146718 1 Zn d 0 31 -0.075061 1 Zn d 2 - 67 0.045519 4 O s 81 0.045519 5 O s - 73 0.033409 4 O pz 87 -0.033409 5 O pz - 95 -0.028237 6 O s 109 -0.028237 7 O s + 46 0.516081 3 O s 32 0.508229 2 O s + 74 -0.486677 5 O s 60 -0.467585 4 O s - Vector 12 Occ=0.000000D+00 E=-1.605863D+01 - MO Center= 4.4D-15, -8.3D-11, -8.2D-11, r^2= 1.5D-01 + Vector 12 Occ=1.000000D+00 E=-5.126460D+00 + MO Center= 5.1D-09, 1.5D-08, -3.3D-07, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.040231 1 Zn d -1 28 -0.134931 1 Zn d -1 - 33 0.041856 1 Zn d -1 + 3 1.099911 1 Zn s 2 -0.467276 1 Zn s + 1 0.122683 1 Zn s 4 -0.027921 1 Zn s - Vector 13 Occ=0.000000D+00 E=-1.593405D+01 - MO Center= -5.0D-12, 2.1D-16, -8.9D-11, r^2= 1.5D-01 + Vector 13 Occ=1.000000D+00 E=-3.415496D+00 + MO Center= 2.0D-09, 6.0D-09, 1.4D-07, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.039704 1 Zn d 1 30 -0.132605 1 Zn d 1 - 35 0.038840 1 Zn d 1 + 11 1.076910 1 Zn pz 8 -0.404876 1 Zn pz - Vector 14 Occ=0.000000D+00 E=-1.592945D+01 - MO Center= -5.1D-12, -8.9D-11, -2.6D-16, r^2= 1.5D-01 + Vector 14 Occ=1.000000D+00 E=-3.401203D+00 + MO Center= 2.0D-09, -5.7D-09, -7.1D-08, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.039805 1 Zn d -2 27 -0.133221 1 Zn d -2 - 32 0.041318 1 Zn d -2 + 10 1.076791 1 Zn py 7 -0.404737 1 Zn py - Vector 15 Occ=0.000000D+00 E=-1.591254D+01 - MO Center= -1.2D-11, -2.5D-11, -2.0D-11, r^2= 1.5D-01 + Vector 15 Occ=1.000000D+00 E=-3.401203D+00 + MO Center= -1.9D-09, 6.0D-09, -7.1D-08, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.921228 1 Zn d 2 24 -0.497198 1 Zn d 0 - 31 -0.143970 1 Zn d 2 29 0.081520 1 Zn d 0 - 39 0.050739 2 O s 53 0.050739 3 O s - 43 -0.036718 2 O px 57 0.036718 3 O px + 9 1.076791 1 Zn px 6 -0.404737 1 Zn px - Vector 16 Occ=0.000000D+00 E=-1.058560D+01 - MO Center= -7.1D-11, 6.7D-10, 7.0D-10, r^2= 4.4D-01 + Vector 16 Occ=1.000000D+00 E=-1.118406D+00 + MO Center= 2.4D-08, 7.1D-08, 9.5D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.131112 1 Zn s 3 -1.888099 1 Zn s - 1 0.421683 1 Zn s 4 -0.368699 1 Zn s - 67 0.057487 4 O s 81 0.057487 5 O s - 39 0.053472 2 O s 53 0.053472 3 O s - 95 0.041418 6 O s 109 0.041418 7 O s + 89 0.482967 6 O s 103 0.480709 7 O s + 90 0.282231 6 O s 104 0.280918 7 O s + 88 0.226091 6 O s 102 0.225035 7 O s + 4 0.053009 1 Zn s 3 -0.037131 1 Zn s + 17 0.032759 1 Zn d 0 93 -0.025501 6 O pz - Vector 17 Occ=0.000000D+00 E=-9.915937D+00 - MO Center= -3.7D-12, 7.1D-11, -5.9D-10, r^2= 4.9D-01 + Vector 17 Occ=1.000000D+00 E=-1.115958D+00 + MO Center= 1.5D-08, 4.6D-08, -9.5D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.338753 1 Zn pz 12 -0.944018 1 Zn pz - 9 -0.062107 1 Zn pz 18 0.049963 1 Zn pz + 89 0.484024 6 O s 103 -0.486266 7 O s + 90 0.281151 6 O s 104 -0.282460 7 O s + 88 0.226496 6 O s 102 -0.227546 7 O s + 14 0.030373 1 Zn pz 11 -0.030198 1 Zn pz - Vector 18 Occ=0.000000D+00 E=-9.890611D+00 - MO Center= -3.5D-12, -5.5D-10, 7.2D-11, r^2= 4.9D-01 + Vector 18 Occ=1.000000D+00 E=-9.460423D-01 + MO Center= 2.5D-05, 7.3D-05, 1.5D-07, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.338876 1 Zn py 11 -0.943947 1 Zn py - 8 -0.062019 1 Zn py 17 0.053585 1 Zn py + 33 0.305334 2 O s 47 0.305326 3 O s + 61 0.305398 4 O s 75 0.305373 5 O s + 34 0.202352 2 O s 48 0.202347 3 O s + 62 0.202397 4 O s 76 0.202381 5 O s + 32 0.148631 2 O s 46 0.148627 3 O s - Vector 19 Occ=0.000000D+00 E=-9.847724D+00 - MO Center= 8.4D-11, 7.7D-11, 7.7D-11, r^2= 4.9D-01 + Vector 19 Occ=1.000000D+00 E=-9.285281D-01 + MO Center= 1.7D-08, 1.4D-04, 7.8D-07, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.332838 1 Zn px 10 -0.945395 1 Zn px - 7 -0.062488 1 Zn px 16 0.062691 1 Zn px + 61 0.444209 4 O s 75 -0.444177 5 O s + 62 0.304608 4 O s 76 -0.304583 5 O s + 60 0.216846 4 O s 74 -0.216830 5 O s + 13 0.069191 1 Zn py 10 -0.049858 1 Zn py + 64 -0.027376 4 O py 78 -0.027374 5 O py - Vector 20 Occ=0.000000D+00 E=-7.948443D+00 - MO Center= 6.0D-12, -6.4D-13, -1.3D-11, r^2= 1.1D+00 + Vector 20 Occ=1.000000D+00 E=-9.285239D-01 + MO Center= 4.6D-05, 5.1D-08, 7.8D-07, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.032686 1 Zn d 0 31 -0.413151 1 Zn d 2 - 24 -0.257019 1 Zn d 0 66 0.112244 4 O s - 80 0.112244 5 O s 26 0.103695 1 Zn d 2 - 67 -0.099792 4 O s 81 -0.099792 5 O s - 38 -0.093943 2 O s 52 -0.093943 3 O s + 33 0.444198 2 O s 47 -0.444187 3 O s + 34 0.304600 2 O s 48 -0.304592 3 O s + 32 0.216840 2 O s 46 -0.216835 3 O s + 12 0.069192 1 Zn px 9 -0.049859 1 Zn px + 35 -0.027375 2 O px 49 -0.027375 3 O px - Vector 21 Occ=0.000000D+00 E=-7.883930D+00 - MO Center= 4.4D-12, -5.7D-11, 4.5D-12, r^2= 1.1D+00 + Vector 21 Occ=1.000000D+00 E=-9.223470D-01 + MO Center= -7.0D-05, -2.1D-04, 5.9D-07, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.031720 1 Zn d 2 29 0.414890 1 Zn d 0 - 26 -0.258049 1 Zn d 2 3 -0.121643 1 Zn s - 4 0.121577 1 Zn s 24 -0.102931 1 Zn d 0 - 2 0.086469 1 Zn s 38 0.084862 2 O s - 52 0.084862 3 O s 94 -0.079529 6 O s + 33 0.313364 2 O s 47 0.313387 3 O s + 61 -0.313289 4 O s 75 -0.313358 5 O s + 34 0.228247 2 O s 48 0.228263 3 O s + 62 -0.228196 4 O s 76 -0.228243 5 O s + 32 0.153499 2 O s 46 0.153511 3 O s - Vector 22 Occ=0.000000D+00 E=-7.685102D+00 - MO Center= 2.1D-11, 1.6D-14, -1.8D-11, r^2= 1.1D+00 + Vector 22 Occ=1.000000D+00 E=-6.248704D-01 + MO Center= 8.3D-09, 2.5D-08, -8.2D-05, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.097893 1 Zn d 1 25 -0.280345 1 Zn d 1 - 35 -0.100195 1 Zn d 1 + 17 0.727680 1 Zn d 0 22 0.260639 1 Zn d 0 + 93 -0.212694 6 O pz 107 0.212734 7 O pz + 96 -0.128916 6 O pz 110 0.128937 7 O pz + 4 0.088594 1 Zn s 89 -0.062407 6 O s + 103 -0.062410 7 O s 3 -0.044563 1 Zn s - Vector 23 Occ=0.000000D+00 E=-7.675680D+00 - MO Center= 2.3D-15, -1.0D-11, -1.3D-11, r^2= 1.1D+00 + Vector 23 Occ=1.000000D+00 E=-6.022177D-01 + MO Center= 6.6D-10, 3.0D-07, 6.4D-05, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.099799 1 Zn d -1 23 -0.279106 1 Zn d -1 - 33 -0.106174 1 Zn d -1 + 16 0.790324 1 Zn d -1 21 0.289303 1 Zn d -1 + 92 0.135037 6 O py 106 -0.134985 7 O py + 95 0.094720 6 O py 109 -0.094690 7 O py + 65 0.051347 4 O pz 79 -0.051347 5 O pz + 68 0.050112 4 O pz 82 -0.050112 5 O pz - Vector 24 Occ=0.000000D+00 E=-7.660607D+00 - MO Center= 2.1D-11, -1.6D-11, 1.5D-14, r^2= 1.1D+00 + Vector 24 Occ=1.000000D+00 E=-6.022175D-01 + MO Center= 9.9D-08, 2.0D-09, 6.4D-05, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.099656 1 Zn d -2 22 -0.280536 1 Zn d -2 - 32 -0.105176 1 Zn d -2 + 18 0.790325 1 Zn d 1 23 0.289303 1 Zn d 1 + 91 -0.135037 6 O px 105 0.134985 7 O px + 94 -0.094720 6 O px 108 0.094690 7 O px + 37 -0.051346 2 O pz 51 0.051346 3 O pz + 40 -0.050112 2 O pz 54 0.050112 3 O pz - Vector 25 Occ=0.000000D+00 E=-7.070491D+00 - MO Center= 4.3D-10, 4.6D-10, 5.0D-09, r^2= 2.5D+00 + Vector 25 Occ=1.000000D+00 E=-5.949869D-01 + MO Center= 2.1D-08, 6.3D-08, -9.9D-09, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.184127 1 Zn s 4 -0.971192 1 Zn s - 2 -0.884419 1 Zn s 66 -0.308185 4 O s - 80 -0.308185 5 O s 38 -0.297028 2 O s - 52 -0.297028 3 O s 70 -0.251505 4 O pz - 84 0.251505 5 O pz 40 0.241013 2 O px + 15 0.835751 1 Zn d -2 20 0.302453 1 Zn d -2 + 39 0.033183 2 O py 53 -0.033183 3 O py + 66 0.033183 4 O px 80 -0.033183 5 O px - Vector 26 Occ=0.000000D+00 E=-7.007409D+00 - MO Center= -9.1D-13, 4.8D-12, -3.5D-09, r^2= 2.9D+00 + Vector 26 Occ=1.000000D+00 E=-5.748874D-01 + MO Center= 2.1D-07, 6.3D-07, -5.0D-08, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.499896 4 O s 80 -0.499896 5 O s - 70 0.428394 4 O pz 84 0.428394 5 O pz - 18 -0.299036 1 Zn pz 15 0.250607 1 Zn pz - 65 0.184200 4 O s 79 -0.184200 5 O s - 12 -0.130259 1 Zn pz 76 0.107838 4 O d 0 + 19 0.783242 1 Zn d 2 24 0.288413 1 Zn d 2 + 35 -0.086743 2 O px 49 0.086743 3 O px + 64 0.086746 4 O py 78 -0.086746 5 O py + 33 -0.070289 2 O s 47 -0.070289 3 O s + 61 0.070290 4 O s 75 0.070290 5 O s - Vector 27 Occ=0.000000D+00 E=-6.999362D+00 - MO Center= -1.9D-10, 5.0D-12, 5.1D-12, r^2= 2.9D+00 + Vector 27 Occ=1.000000D+00 E=-5.377054D-01 + MO Center= 6.4D-08, 1.9D-07, -1.6D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.500432 2 O s 52 -0.500432 3 O s - 40 -0.428601 2 O px 54 -0.428601 3 O px - 16 0.295599 1 Zn px 13 -0.251768 1 Zn px - 37 0.184402 2 O s 51 -0.184402 3 O s - 10 0.131840 1 Zn px 50 0.093161 2 O d 2 + 93 0.475606 6 O pz 107 0.475992 7 O pz + 96 0.276686 6 O pz 110 0.276899 7 O pz + 14 -0.131611 1 Zn pz 11 0.078077 1 Zn pz + 90 0.049078 6 O s 104 -0.049104 7 O s + 37 -0.045094 2 O pz 51 -0.045093 3 O pz - Vector 28 Occ=0.000000D+00 E=-6.822984D+00 - MO Center= -2.1D-10, 1.2D-11, -1.5D-09, r^2= 2.9D+00 + Vector 28 Occ=1.000000D+00 E=-5.356708D-01 + MO Center= 2.2D-09, 1.7D-07, 6.4D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.381090 1 Zn d 0 38 0.368702 2 O s - 52 0.368702 3 O s 66 -0.363356 4 O s - 80 -0.363356 5 O s 40 -0.325280 2 O px - 54 0.325280 3 O px 70 -0.321449 4 O pz - 84 0.321449 5 O pz 31 -0.220667 1 Zn d 2 + 92 0.501884 6 O py 106 0.500310 7 O py + 95 0.296981 6 O py 109 0.296056 7 O py + 13 0.056409 1 Zn py 61 -0.030154 4 O s + 75 0.030154 5 O s 62 -0.028276 4 O s + 76 0.028276 5 O s 64 -0.025828 4 O py - Vector 29 Occ=0.000000D+00 E=-6.768204D+00 - MO Center= -9.3D-13, 5.2D-09, 3.4D-12, r^2= 3.2D+00 + Vector 29 Occ=1.000000D+00 E=-5.356707D-01 + MO Center= 5.4D-08, 6.6D-09, 6.4D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.504324 6 O s 108 -0.504324 7 O s - 97 -0.420019 6 O py 111 -0.420019 7 O py - 17 0.364342 1 Zn py 14 -0.262343 1 Zn py - 93 0.183868 6 O s 107 -0.183868 7 O s - 11 0.129927 1 Zn py 106 -0.084932 6 O d 2 + 91 0.501885 6 O px 105 0.500310 7 O px + 94 0.296981 6 O px 108 0.296056 7 O px + 12 0.056408 1 Zn px 33 -0.030154 2 O s + 47 0.030154 3 O s 34 -0.028276 2 O s + 48 0.028276 3 O s 35 -0.025827 2 O px - Vector 30 Occ=0.000000D+00 E=-6.684672D+00 - MO Center= -1.3D-11, -5.7D-09, -4.5D-11, r^2= 3.1D+00 + Vector 30 Occ=1.000000D+00 E=-5.287465D-01 + MO Center= 9.8D-09, 3.9D-09, -6.5D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.510578 1 Zn s 4 -0.461275 1 Zn s - 94 -0.457276 6 O s 108 -0.457276 7 O s - 97 0.387449 6 O py 111 -0.387449 7 O py - 2 -0.369267 1 Zn s 31 -0.290386 1 Zn d 2 - 93 -0.169539 6 O s 107 -0.169539 7 O s + 91 0.482177 6 O px 105 -0.483817 7 O px + 94 0.285221 6 O px 108 -0.286196 7 O px + 18 0.278479 1 Zn d 1 23 0.089161 1 Zn d 1 - Vector 31 Occ=0.000000D+00 E=-6.340658D+00 - MO Center= 3.2D-11, 7.2D-10, 5.8D-10, r^2= 2.1D+00 + Vector 31 Occ=1.000000D+00 E=-5.287464D-01 + MO Center= 9.8D-10, 3.0D-08, -6.5D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.027530 1 Zn s 4 -1.845477 1 Zn s - 2 -1.458459 1 Zn s 5 0.239500 1 Zn s - 94 0.228878 6 O s 108 0.228878 7 O s - 1 -0.226877 1 Zn s 97 -0.206119 6 O py - 111 0.206119 7 O py 66 0.173066 4 O s + 92 0.482177 6 O py 106 -0.483817 7 O py + 95 0.285221 6 O py 109 -0.286196 7 O py + 16 -0.278479 1 Zn d -1 21 -0.089161 1 Zn d -1 - Vector 32 Occ=0.000000D+00 E=-5.890672D+00 - MO Center= 1.0D-10, -4.6D-10, 9.6D-10, r^2= 2.9D+00 + Vector 32 Occ=1.000000D+00 E=-5.263214D-01 + MO Center= 3.0D-07, 8.9D-07, 1.6D-03, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.281481 1 Zn py 14 -0.708012 1 Zn py - 11 0.322320 1 Zn py 69 0.317910 4 O py - 83 0.317910 5 O py 41 0.306008 2 O py - 55 0.306008 3 O py 95 -0.292412 6 O s - 109 0.292412 7 O s 100 0.181053 6 O py + 93 0.386864 6 O pz 107 -0.386392 7 O pz + 17 0.368220 1 Zn d 0 4 -0.340481 1 Zn s + 96 0.219729 6 O pz 110 -0.219450 7 O pz + 3 0.158872 1 Zn s 22 0.119771 1 Zn d 0 + 35 0.096298 2 O px 49 -0.096298 3 O px - Vector 33 Occ=0.000000D+00 E=-5.857516D+00 - MO Center= 2.6D-10, 8.2D-11, -3.8D-10, r^2= 2.9D+00 + Vector 33 Occ=1.000000D+00 E=-3.957898D-01 + MO Center= 3.7D-05, 1.1D-04, 1.2D-06, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.386317 1 Zn pz 15 -0.722334 1 Zn pz - 42 0.422540 2 O pz 56 0.422540 3 O pz - 67 0.350445 4 O s 81 -0.350445 5 O s - 12 0.325876 1 Zn pz 73 0.198800 4 O pz - 87 0.198800 5 O pz 70 0.139096 4 O pz + 37 0.324770 2 O pz 51 0.324758 3 O pz + 65 0.324897 4 O pz 79 0.324859 5 O pz + 40 0.223849 2 O pz 54 0.223840 3 O pz + 68 0.223936 4 O pz 82 0.223909 5 O pz + 14 0.110117 1 Zn pz 93 0.109796 6 O pz - Vector 34 Occ=0.000000D+00 E=-5.853987D+00 - MO Center= -3.2D-11, 8.0D-11, 2.5D-09, r^2= 2.9D+00 + Vector 34 Occ=1.000000D+00 E=-3.850814D-01 + MO Center= 1.0D-05, 3.0D-05, 3.9D-05, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.340092 1 Zn px 13 -0.702578 1 Zn px - 68 0.443325 4 O px 82 0.443325 5 O px - 39 -0.341194 2 O s 53 0.341194 3 O s - 10 0.318769 1 Zn px 43 0.193484 2 O px - 57 0.193484 3 O px 40 0.133517 2 O px + 4 0.496871 1 Zn s 17 0.253945 1 Zn d 0 + 35 -0.250378 2 O px 49 0.250375 3 O px + 64 -0.250388 4 O py 78 0.250377 5 O py + 93 0.223843 6 O pz 107 -0.223820 7 O pz + 3 -0.208605 1 Zn s 38 -0.160011 2 O px - Vector 35 Occ=0.000000D+00 E=-5.751503D+00 - MO Center= 2.0D-11, 1.8D-12, 1.2D-09, r^2= 3.9D+00 + Vector 35 Occ=1.000000D+00 E=-3.837672D-01 + MO Center= 2.8D-08, 1.1D-03, -3.4D-06, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.646503 4 O px 82 -0.646503 5 O px - 42 0.247817 2 O pz 56 -0.247817 3 O pz - 77 -0.146427 4 O d 1 91 -0.146427 5 O d 1 - 49 0.058955 2 O d 1 63 0.058955 3 O d 1 - 30 -0.040344 1 Zn d 1 35 0.039067 1 Zn d 1 + 65 0.472341 4 O pz 79 -0.472060 5 O pz + 68 0.331082 4 O pz 82 -0.330887 5 O pz + 16 -0.129730 1 Zn d -1 92 -0.066454 6 O py + 106 0.066458 7 O py 21 -0.027318 1 Zn d -1 - Vector 36 Occ=0.000000D+00 E=-5.751436D+00 - MO Center= 1.1D-12, -7.9D-13, 1.5D-06, r^2= 3.9D+00 + Vector 36 Occ=1.000000D+00 E=-3.837628D-01 + MO Center= 3.9D-04, -4.5D-09, -3.4D-06, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.694410 4 O py 83 -0.694411 5 O py - 75 0.155908 4 O d -1 89 0.155908 5 O d -1 - 28 0.071360 1 Zn d -1 33 -0.066595 1 Zn d -1 + 37 0.472247 2 O pz 51 -0.472153 3 O pz + 40 0.331018 2 O pz 54 -0.330953 3 O pz + 18 0.129728 1 Zn d 1 91 -0.066453 6 O px + 105 0.066458 7 O px 23 0.027317 1 Zn d 1 - Vector 37 Occ=0.000000D+00 E=-5.751246D+00 - MO Center= 8.2D-09, -1.1D-12, -1.5D-06, r^2= 3.9D+00 + Vector 37 Occ=1.000000D+00 E=-3.826556D-01 + MO Center= -4.2D-04, -1.3D-03, -1.4D-07, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -0.487767 4 O py 83 -0.487766 5 O py - 41 0.484966 2 O py 55 0.484966 3 O py - 75 -0.113117 4 O d -1 89 0.113117 5 O d -1 - 46 -0.112204 2 O d -2 60 0.112204 3 O d -2 - 17 0.031721 1 Zn py + 37 0.340001 2 O pz 51 0.340144 3 O pz + 65 -0.339751 4 O pz 79 -0.340178 5 O pz + 40 0.236609 2 O pz 54 0.236709 3 O pz + 68 -0.236434 4 O pz 82 -0.236734 5 O pz - Vector 38 Occ=0.000000D+00 E=-5.746603D+00 - MO Center= -8.2D-09, -1.8D-13, 1.8D-12, r^2= 3.9D+00 + Vector 38 Occ=1.000000D+00 E=-3.575138D-01 + MO Center= 3.6D-07, -2.4D-05, -2.9D-06, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.694464 2 O py 55 -0.694464 3 O py - 46 -0.155672 2 O d -2 60 -0.155672 3 O d -2 - 27 -0.071597 1 Zn d -2 32 0.066600 1 Zn d -2 + 64 0.412934 4 O py 78 0.412938 5 O py + 67 0.274136 4 O py 81 0.274139 5 O py + 13 -0.264188 1 Zn py 10 0.118028 1 Zn py + 62 0.104180 4 O s 76 -0.104182 5 O s + 36 -0.091428 2 O py 50 -0.091427 3 O py - Vector 39 Occ=0.000000D+00 E=-5.745225D+00 - MO Center= 3.9D-10, 1.8D-12, 3.8D-10, r^2= 3.9D+00 + Vector 39 Occ=1.000000D+00 E=-3.575105D-01 + MO Center= -7.8D-06, 1.1D-06, -2.9D-06, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.648850 2 O pz 56 -0.648850 3 O pz - 68 -0.253794 4 O px 82 0.253794 5 O px - 49 0.144104 2 O d 1 63 0.144104 3 O d 1 - 30 0.090972 1 Zn d 1 35 -0.088570 1 Zn d 1 - 77 0.053540 4 O d 1 91 0.053540 5 O d 1 + 35 0.412933 2 O px 49 0.412934 3 O px + 38 0.274136 2 O px 52 0.274137 3 O px + 12 -0.264191 1 Zn px 9 0.118029 1 Zn px + 34 0.104182 2 O s 48 -0.104183 3 O s + 63 -0.091433 4 O px 77 -0.091432 5 O px - Vector 40 Occ=0.000000D+00 E=-5.679678D+00 - MO Center= -6.6D-10, 1.0D-09, -1.6D-10, r^2= 3.5D+00 + Vector 40 Occ=1.000000D+00 E=-2.712213D-01 + MO Center= 4.7D-06, 1.4D-05, 3.6D-08, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.953607 1 Zn pz 42 -0.525742 2 O pz - 56 -0.525742 3 O pz 15 -0.511648 1 Zn pz - 98 0.279596 6 O pz 112 0.279596 7 O pz - 12 0.231314 1 Zn pz 67 0.197158 4 O s - 81 -0.197158 5 O s 49 -0.122008 2 O d 1 + 36 0.292813 2 O py 50 -0.292811 3 O py + 63 0.292826 4 O px 77 -0.292822 5 O px + 39 0.264112 2 O py 53 -0.264111 3 O py + 66 0.264121 4 O px 80 -0.264118 5 O px + 15 -0.156229 1 Zn d -2 - Vector 41 Occ=0.000000D+00 E=-5.678822D+00 - MO Center= -1.7D-11, 1.1D-09, -4.0D-09, r^2= 3.5D+00 + Vector 41 Occ=0.000000D+00 E=-2.385564D-01 + MO Center= -1.7D-06, -5.0D-06, 8.6D-08, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.993066 1 Zn px 13 -0.535515 1 Zn px - 68 -0.507759 4 O px 82 -0.507759 5 O px - 96 0.293087 6 O px 110 0.293087 7 O px - 10 0.243404 1 Zn px 39 -0.208285 2 O s - 53 0.208285 3 O s 43 0.118832 2 O px + 19 0.333312 1 Zn d 2 35 0.322850 2 O px + 49 -0.322850 3 O px 64 -0.322846 4 O py + 78 0.322847 5 O py 38 0.243352 2 O px + 52 -0.243352 3 O px 67 -0.243349 4 O py + 81 0.243350 5 O py 24 0.082092 1 Zn d 2 - Vector 42 Occ=0.000000D+00 E=-5.630124D+00 - MO Center= -2.0D-10, -2.8D-10, -1.2D-09, r^2= 3.2D+00 + Vector 42 Occ=0.000000D+00 E=-2.030811D-01 + MO Center= -9.7D-07, 2.1D-05, 3.3D-08, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.136350 1 Zn py 14 -0.647979 1 Zn py - 41 -0.386596 2 O py 55 -0.386596 3 O py - 69 -0.373166 4 O py 83 -0.373166 5 O py - 11 0.295670 1 Zn py 95 -0.178364 6 O s - 109 0.178364 7 O s 94 -0.161113 6 O s + 63 0.427500 4 O px 77 0.427494 5 O px + 66 0.353835 4 O px 80 0.353831 5 O px + 35 0.134861 2 O px 49 0.134861 3 O px + 38 0.112288 2 O px 52 0.112289 3 O px + 12 0.068062 1 Zn px 33 -0.030606 2 O s - Vector 43 Occ=0.000000D+00 E=-5.582689D+00 - MO Center= 2.1D-13, 9.6D-09, -2.9D-12, r^2= 4.3D+00 + Vector 43 Occ=0.000000D+00 E=-2.030780D-01 + MO Center= 7.1D-06, -2.9D-06, 3.4D-08, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.696933 6 O pz 112 -0.696933 7 O pz - 103 -0.144950 6 O d -1 117 -0.144950 7 O d -1 - 33 0.072660 1 Zn d -1 28 -0.051321 1 Zn d -1 - 101 -0.025973 6 O pz 115 0.025973 7 O pz + 36 0.427497 2 O py 50 0.427495 3 O py + 39 0.353835 2 O py 53 0.353834 3 O py + 64 0.134856 4 O py 78 0.134859 5 O py + 67 0.112285 4 O py 81 0.112287 5 O py + 13 0.068068 1 Zn py 61 -0.030607 4 O s - Vector 44 Occ=0.000000D+00 E=-5.582554D+00 - MO Center= -1.1D-12, 8.7D-09, 1.6D-12, r^2= 4.3D+00 + Vector 44 Occ=0.000000D+00 E=-1.714035D-01 + MO Center= -1.2D-05, -3.6D-05, 3.7D-08, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 0.696952 6 O px 110 -0.696952 7 O px - 102 -0.144932 6 O d -2 116 -0.144932 7 O d -2 - 32 0.072614 1 Zn d -2 27 -0.051604 1 Zn d -2 - 99 -0.025990 6 O px 113 0.025990 7 O px + 36 0.330803 2 O py 50 -0.330807 3 O py + 63 -0.330791 4 O px 77 0.330802 5 O px + 39 0.258510 2 O py 53 -0.258513 3 O py + 66 -0.258497 4 O px 80 0.258506 5 O px - Vector 45 Occ=0.000000D+00 E=-5.543291D+00 - MO Center= -1.8D-11, -1.1D-08, -9.5D-11, r^2= 3.9D+00 + Vector 45 Occ=0.000000D+00 E= 4.356806D-02 + MO Center= 3.0D-07, 9.1D-07, 1.2D-05, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.738036 1 Zn pz 98 -0.621940 6 O pz - 112 -0.621940 7 O pz 15 -0.411607 1 Zn pz - 12 0.187227 1 Zn pz 42 -0.153470 2 O pz - 56 -0.153470 3 O pz 103 0.132427 6 O d -1 - 117 -0.132427 7 O d -1 66 0.122194 4 O s + 5 1.459501 1 Zn s 34 -0.307124 2 O s + 48 -0.307124 3 O s 62 -0.307123 4 O s + 76 -0.307123 5 O s 3 -0.245918 1 Zn s + 90 -0.234883 6 O s 104 -0.234887 7 O s + 89 -0.142103 6 O s 103 -0.142095 7 O s - Vector 46 Occ=0.000000D+00 E=-5.541243D+00 - MO Center= -9.5D-12, -1.0D-08, -1.1D-10, r^2= 3.9D+00 + Vector 46 Occ=0.000000D+00 E= 1.269645D-01 + MO Center= 2.1D-07, 6.4D-07, -1.6D-06, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.769256 1 Zn px 96 -0.616309 6 O px - 110 -0.616309 7 O px 13 -0.430933 1 Zn px - 10 0.197013 1 Zn px 68 -0.155386 4 O px - 82 -0.155386 5 O px 102 0.131218 6 O d -2 - 116 -0.131218 7 O d -2 38 -0.124840 2 O s + 4 2.238005 1 Zn s 5 -1.630691 1 Zn s + 3 -0.500096 1 Zn s 38 0.208754 2 O px + 52 -0.208754 3 O px 67 0.208752 4 O py + 81 -0.208752 5 O py 35 0.197116 2 O px + 49 -0.197116 3 O px 64 0.197115 4 O py - Vector 47 Occ=0.000000D+00 E=-4.942960D+00 - MO Center= -3.2D-13, -2.5D-12, 2.2D-06, r^2= 4.9D+00 + Vector 47 Occ=0.000000D+00 E= 2.007141D-01 + MO Center= 6.2D-08, 1.9D-07, -3.6D-06, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.585988 4 O s 80 -0.585989 5 O s - 70 -0.506198 4 O pz 84 -0.506199 5 O pz - 65 0.189377 4 O s 79 -0.189377 5 O s - 76 -0.166520 4 O d 0 90 0.166520 5 O d 0 - 67 -0.136835 4 O s 81 0.136835 5 O s + 14 1.399867 1 Zn pz 11 -0.307615 1 Zn pz + 96 0.274415 6 O pz 110 0.274413 7 O pz + 89 -0.240540 6 O s 103 0.240539 7 O s + 90 -0.211242 6 O s 104 0.211253 7 O s + 93 0.194257 6 O pz 107 0.194256 7 O pz - Vector 48 Occ=0.000000D+00 E=-4.942729D+00 - MO Center= 1.0D-09, -2.1D-12, -2.2D-06, r^2= 4.9D+00 + Vector 48 Occ=0.000000D+00 E= 2.744279D-01 + MO Center= 4.2D-08, -1.8D-06, 4.6D-06, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.575791 4 O s 80 0.575791 5 O s - 70 -0.507068 4 O pz 84 0.507068 5 O pz - 67 -0.186348 4 O s 81 -0.186348 5 O s - 65 0.184804 4 O s 79 0.184804 5 O s - 34 0.161333 1 Zn d 0 76 -0.160383 4 O d 0 + 13 1.548811 1 Zn py 67 0.393678 4 O py + 81 0.393679 5 O py 62 -0.352692 4 O s + 76 0.352693 5 O s 10 -0.301136 1 Zn py + 61 -0.234794 4 O s 75 0.234794 5 O s + 64 0.220095 4 O py 78 0.220096 5 O py - Vector 49 Occ=0.000000D+00 E=-4.939465D+00 - MO Center= 1.4D-07, -2.6D-12, -2.5D-12, r^2= 4.9D+00 + Vector 49 Occ=0.000000D+00 E= 2.744288D-01 + MO Center= -5.9D-07, 1.3D-07, 4.5D-06, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.585511 2 O s 52 -0.585511 3 O s - 40 0.506551 2 O px 54 0.506551 3 O px - 37 0.189259 2 O s 51 -0.189259 3 O s - 50 -0.144134 2 O d 2 64 0.144134 3 O d 2 - 39 -0.136508 2 O s 53 0.136507 3 O s + 12 1.548812 1 Zn px 38 0.393680 2 O px + 52 0.393680 3 O px 34 -0.352694 2 O s + 48 0.352694 3 O s 9 -0.301135 1 Zn px + 33 -0.234793 2 O s 47 0.234793 3 O s + 35 0.220096 2 O px 49 0.220096 3 O px - Vector 50 Occ=0.000000D+00 E=-4.939027D+00 - MO Center= -1.4D-07, -2.0D-12, -3.5D-09, r^2= 4.9D+00 + Vector 50 Occ=0.000000D+00 E= 6.776691D-01 + MO Center= 4.7D-11, 2.6D-06, 1.1D-04, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.578094 2 O s 52 0.578094 3 O s - 40 0.507232 2 O px 54 -0.507232 3 O px - 39 -0.198832 2 O s 53 -0.198832 3 O s - 37 0.184976 2 O s 51 0.184976 3 O s - 36 0.152574 1 Zn d 2 50 -0.138787 2 O d 2 + 95 -0.539162 6 O py 109 0.539098 7 O py + 92 0.493697 6 O py 106 -0.493652 7 O py + 65 0.385965 4 O pz 79 -0.385963 5 O pz + 68 -0.358191 4 O pz 82 0.358189 5 O pz + 16 0.198400 1 Zn d -1 21 -0.173388 1 Zn d -1 - Vector 51 Occ=0.000000D+00 E=-4.852089D+00 - MO Center= -1.2D-13, 2.8D-07, -2.2D-12, r^2= 5.4D+00 + Vector 51 Occ=0.000000D+00 E= 6.776703D-01 + MO Center= 8.7D-07, 1.3D-10, 1.1D-04, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.590039 6 O s 108 0.590039 7 O s - 97 0.516104 6 O py 111 -0.516103 7 O py - 95 -0.191164 6 O s 109 -0.191164 7 O s - 93 0.188221 6 O s 107 0.188221 7 O s - 36 -0.146690 1 Zn d 2 106 0.130363 6 O d 2 + 94 -0.539164 6 O px 108 0.539100 7 O px + 91 0.493699 6 O px 105 -0.493653 7 O px + 37 0.385962 2 O pz 51 -0.385962 3 O pz + 40 -0.358187 2 O pz 54 0.358186 3 O pz + 18 -0.198400 1 Zn d 1 23 0.173388 1 Zn d 1 - Vector 52 Occ=0.000000D+00 E=-4.850330D+00 - MO Center= -3.2D-13, -2.8D-07, -2.4D-12, r^2= 5.4D+00 + Vector 52 Occ=0.000000D+00 E= 7.531711D-01 + MO Center= -4.9D-08, -1.5D-07, 9.6D-05, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.574862 6 O s 108 -0.574862 7 O s - 97 0.516608 6 O py 111 0.516608 7 O py - 93 0.186917 6 O s 107 -0.186917 7 O s - 106 0.131410 6 O d 2 120 -0.131410 7 O d 2 - 95 -0.120257 6 O s 109 0.120257 7 O s + 90 -0.932889 6 O s 104 0.932811 7 O s + 89 0.856217 6 O s 103 -0.856148 7 O s + 93 0.435841 6 O pz 96 -0.434585 6 O pz + 107 0.435842 7 O pz 110 -0.434596 7 O pz + 14 0.235288 1 Zn pz 88 0.160441 6 O s - Vector 53 Occ=0.000000D+00 E=-3.723602D+00 - MO Center= 2.1D-10, 3.6D-09, 2.5D-09, r^2= 3.8D+00 + Vector 53 Occ=0.000000D+00 E= 7.657216D-01 + MO Center= 8.0D-07, 2.4D-06, -1.3D-04, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.967320 6 O s 109 0.967320 7 O s - 94 -0.782238 6 O s 108 -0.782238 7 O s - 67 -0.590514 4 O s 81 -0.590514 5 O s - 100 -0.589637 6 O py 114 0.589637 7 O py - 31 0.531189 1 Zn d 2 39 -0.461914 2 O s + 90 -0.938317 6 O s 104 -0.938346 7 O s + 89 0.902961 6 O s 103 0.902998 7 O s + 96 -0.341722 6 O pz 110 0.341769 7 O pz + 33 -0.315332 2 O s 47 -0.315332 3 O s + 61 -0.315344 4 O s 75 -0.315341 5 O s - Vector 54 Occ=0.000000D+00 E=-3.697612D+00 - MO Center= 6.2D-10, 7.5D-11, 2.7D-09, r^2= 3.7D+00 + Vector 54 Occ=0.000000D+00 E= 7.809502D-01 + MO Center= 1.5D-06, 4.4D-06, -1.6D-09, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.983955 2 O s 53 0.983955 3 O s - 67 -0.918101 4 O s 81 -0.918101 5 O s - 38 -0.750617 2 O s 52 -0.750617 3 O s - 66 0.698868 4 O s 80 0.698868 5 O s - 29 0.581195 1 Zn d 0 43 -0.565548 2 O px + 36 0.466382 2 O py 50 -0.466381 3 O py + 63 0.466386 4 O px 77 -0.466384 5 O px + 39 -0.414403 2 O py 53 0.414402 3 O py + 66 -0.414410 4 O px 80 0.414407 5 O px + 15 0.222695 1 Zn d -2 20 -0.214182 1 Zn d -2 - Vector 55 Occ=0.000000D+00 E=-3.674202D+00 - MO Center= 1.0D-11, 5.0D-11, -4.4D-09, r^2= 3.7D+00 + Vector 55 Occ=0.000000D+00 E= 8.398930D-01 + MO Center= -1.3D-07, 3.3D-07, -3.5D-05, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 1.762291 4 O s 81 -1.762291 5 O s - 18 1.739331 1 Zn pz 66 -1.050454 4 O s - 80 1.050454 5 O s 73 1.000730 4 O pz - 87 1.000730 5 O pz 70 -0.319080 4 O pz - 84 -0.319080 5 O pz 15 -0.303484 1 Zn pz + 95 0.803664 6 O py 109 0.803669 7 O py + 92 -0.626939 6 O py 106 -0.626953 7 O py + 13 -0.582234 1 Zn py 62 0.272281 4 O s + 76 -0.272278 5 O s 10 0.098200 1 Zn py + 36 0.092702 2 O py 50 0.092702 3 O py - Vector 56 Occ=0.000000D+00 E=-3.671210D+00 - MO Center= -6.9D-10, 5.1D-11, 5.9D-11, r^2= 3.7D+00 + Vector 56 Occ=0.000000D+00 E= 8.398931D-01 + MO Center= 1.1D-07, -3.9D-07, -3.5D-05, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -1.761092 2 O s 53 1.761092 3 O s - 16 1.737001 1 Zn px 38 1.050166 2 O s - 52 -1.050166 3 O s 43 1.000029 2 O px - 57 1.000029 3 O px 40 -0.318835 2 O px - 54 -0.318835 3 O px 13 -0.304008 1 Zn px + 94 0.803664 6 O px 108 0.803669 7 O px + 91 -0.626939 6 O px 105 -0.626953 7 O px + 12 -0.582231 1 Zn px 34 0.272271 2 O s + 48 -0.272271 3 O s 9 0.098199 1 Zn px + 63 0.092704 4 O px 77 0.092704 5 O px - Vector 57 Occ=0.000000D+00 E=-3.639650D+00 - MO Center= 6.7D-12, -3.1D-09, 5.4D-11, r^2= 3.9D+00 + Vector 57 Occ=0.000000D+00 E= 8.581966D-01 + MO Center= 2.0D-05, 6.0D-05, 9.1D-06, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 -1.530123 6 O s 109 1.530123 7 O s - 17 1.410255 1 Zn py 94 0.986318 6 O s - 108 -0.986318 7 O s 100 0.899963 6 O py - 114 0.899963 7 O py 14 -0.324576 1 Zn py - 97 -0.324138 6 O py 111 -0.324138 7 O py + 33 0.714791 2 O s 47 0.714781 3 O s + 61 -0.714805 4 O s 75 -0.714774 5 O s + 34 -0.697498 2 O s 48 -0.697488 3 O s + 62 0.697515 4 O s 76 0.697483 5 O s + 38 -0.250593 2 O px 52 0.250587 3 O px - Vector 58 Occ=0.000000D+00 E=-3.421495D+00 - MO Center= -1.3D-10, -3.3D-10, -7.1D-10, r^2= 4.0D+00 + Vector 58 Occ=0.000000D+00 E= 8.778329D-01 + MO Center= -7.5D-08, -5.5D-05, 5.8D-06, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.459086 1 Zn s 3 -1.568435 1 Zn s - 39 -1.069475 2 O s 53 -1.069475 3 O s - 67 -1.066976 4 O s 81 -1.066976 5 O s - 2 0.935674 1 Zn s 95 -0.926766 6 O s - 109 -0.926766 7 O s 38 0.651091 2 O s + 62 -0.900668 4 O s 76 0.900693 5 O s + 61 0.833925 4 O s 75 -0.833950 5 O s + 64 0.470130 4 O py 78 0.470136 5 O py + 67 -0.435727 4 O py 81 -0.435734 5 O py + 13 0.219743 1 Zn py 60 0.158333 4 O s - Vector 59 Occ=0.000000D+00 E=-3.262607D+00 - MO Center= 7.1D-13, 1.5D-10, 1.9D-10, r^2= 4.9D+00 + Vector 59 Occ=0.000000D+00 E= 8.778361D-01 + MO Center= -1.8D-05, -2.2D-07, 5.9D-06, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.098444 1 Zn d -1 28 -0.428972 1 Zn d -1 - 69 0.165264 4 O py 83 -0.165264 5 O py - 98 -0.153872 6 O pz 112 0.153872 7 O pz - 23 0.080626 1 Zn d -1 75 -0.080863 4 O d -1 - 89 -0.080863 5 O d -1 103 -0.072524 6 O d -1 + 34 -0.900680 2 O s 48 0.900689 3 O s + 33 0.833935 2 O s 47 -0.833943 3 O s + 35 0.470133 2 O px 49 0.470135 3 O px + 38 -0.435727 2 O px 52 -0.435729 3 O px + 12 0.219752 1 Zn px 32 0.158335 2 O s - Vector 60 Occ=0.000000D+00 E=-3.260660D+00 - MO Center= 3.1D-11, 1.5D-10, 5.4D-12, r^2= 4.9D+00 + Vector 60 Occ=0.000000D+00 E= 9.267199D-01 + MO Center= 2.5D-06, 7.6D-06, -7.3D-06, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.099024 1 Zn d -2 27 -0.429715 1 Zn d -2 - 41 -0.164749 2 O py 55 0.164749 3 O py - 96 -0.154071 6 O px 110 0.154071 7 O px - 22 0.081073 1 Zn d -2 46 -0.080321 2 O d -2 - 60 -0.080321 3 O d -2 102 -0.072740 6 O d -2 + 40 0.543188 2 O pz 54 0.543186 3 O pz + 68 -0.543262 4 O pz 82 -0.543257 5 O pz + 37 -0.471350 2 O pz 51 -0.471349 3 O pz + 65 0.471405 4 O pz 79 0.471401 5 O pz - Vector 61 Occ=0.000000D+00 E=-3.228553D+00 - MO Center= 3.2D-11, 3.2D-12, 2.0D-10, r^2= 4.9D+00 + Vector 61 Occ=0.000000D+00 E= 9.543109D-01 + MO Center= 4.2D-06, 1.2D-05, -8.3D-07, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.048503 1 Zn d 1 30 -0.426575 1 Zn d 1 - 42 0.172645 2 O pz 56 -0.172645 3 O pz - 68 -0.173387 4 O px 82 0.173387 5 O px - 77 -0.088014 4 O d 1 91 -0.088014 5 O d 1 - 49 -0.087208 2 O d 1 63 -0.087208 3 O d 1 + 14 0.890676 1 Zn pz 40 -0.610710 2 O pz + 54 -0.610708 3 O pz 68 -0.610648 4 O pz + 82 -0.610641 5 O pz 37 0.456437 2 O pz + 51 0.456435 3 O pz 65 0.456383 4 O pz + 79 0.456377 5 O pz 90 -0.295669 6 O s - Vector 62 Occ=0.000000D+00 E=-2.785884D+00 - MO Center= 5.6D-11, -1.2D-11, 4.2D-10, r^2= 4.9D+00 + Vector 62 Occ=0.000000D+00 E= 9.609697D-01 + MO Center= -4.8D-07, -1.4D-06, 3.6D-05, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 -0.511099 4 O py 86 -0.511099 5 O py - 44 0.508476 2 O py 58 0.508476 3 O py - 41 -0.312581 2 O py 55 -0.312581 3 O py - 69 0.313885 4 O py 83 0.313885 5 O py - 75 -0.249293 4 O d -1 89 0.249293 5 O d -1 + 4 0.910640 1 Zn s 96 0.738014 6 O pz + 110 -0.737992 7 O pz 93 -0.544258 6 O pz + 107 0.544240 7 O pz 5 -0.441186 1 Zn s + 33 -0.317367 2 O s 47 -0.317367 3 O s + 61 -0.317359 4 O s 75 -0.317361 5 O s - Vector 63 Occ=0.000000D+00 E=-2.727487D+00 - MO Center= 1.4D-12, 4.2D-10, 6.2D-10, r^2= 5.1D+00 + Vector 63 Occ=0.000000D+00 E= 9.982341D-01 + MO Center= -7.2D-08, 5.3D-06, 5.1D-05, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.562523 4 O px 85 0.562523 5 O px - 99 -0.453612 6 O px 113 -0.453612 7 O px - 68 -0.334023 4 O px 82 -0.334023 5 O px - 96 0.281636 6 O px 110 0.281636 7 O px - 77 -0.272407 4 O d 1 91 0.272407 5 O d 1 + 66 -0.801308 4 O px 80 -0.801305 5 O px + 12 0.754038 1 Zn px 63 0.669922 4 O px + 77 0.669921 5 O px 38 0.262473 2 O px + 52 0.262473 3 O px 34 -0.248460 2 O s + 48 0.248460 3 O s 94 -0.146131 6 O px - Vector 64 Occ=0.000000D+00 E=-2.726208D+00 - MO Center= 8.0D-11, 4.2D-10, 1.9D-11, r^2= 5.1D+00 + Vector 64 Occ=0.000000D+00 E= 9.982370D-01 + MO Center= 1.8D-06, -2.2D-07, 5.1D-05, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.561821 2 O pz 59 0.561821 3 O pz - 101 -0.454944 6 O pz 115 -0.454944 7 O pz - 42 -0.333602 2 O pz 56 -0.333602 3 O pz - 98 0.282206 6 O pz 112 0.282206 7 O pz - 49 0.271287 2 O d 1 63 -0.271287 3 O d 1 + 39 -0.801307 2 O py 53 -0.801306 3 O py + 13 0.754038 1 Zn py 36 0.669923 2 O py + 50 0.669923 3 O py 67 0.262472 4 O py + 81 0.262472 5 O py 62 -0.248465 4 O s + 76 0.248465 5 O s 95 -0.146129 6 O py - Vector 65 Occ=0.000000D+00 E=-2.532633D+00 - MO Center= -7.1D-11, 3.3D-12, -4.9D-10, r^2= 4.9D+00 + Vector 65 Occ=0.000000D+00 E= 1.003250D+00 + MO Center= 9.9D-11, -2.2D-05, -1.4D-04, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.489572 2 O pz 59 -0.489572 3 O pz - 71 0.491900 4 O px 85 -0.491900 5 O px - 77 -0.323147 4 O d 1 91 -0.323147 5 O d 1 - 49 0.320793 2 O d 1 63 0.320793 3 O d 1 - 42 -0.311071 2 O pz 56 0.311071 3 O pz + 68 0.627092 4 O pz 82 -0.627104 5 O pz + 95 -0.537663 6 O py 109 0.537751 7 O py + 65 -0.521674 4 O pz 79 0.521683 5 O pz + 92 0.405357 6 O py 106 -0.405416 7 O py + 21 0.084582 1 Zn d -1 16 -0.072837 1 Zn d -1 - Vector 66 Occ=0.000000D+00 E=-2.507452D+00 - MO Center= 8.0D-13, -1.2D-10, -7.6D-11, r^2= 5.0D+00 + Vector 66 Occ=0.000000D+00 E= 1.003252D+00 + MO Center= -7.3D-06, 2.3D-10, -1.4D-04, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 0.565531 4 O py 86 -0.565531 5 O py - 101 0.424579 6 O pz 115 -0.424579 7 O pz - 75 0.350999 4 O d -1 89 0.350999 5 O d -1 - 69 -0.335305 4 O py 83 0.335305 5 O py - 98 -0.281778 6 O pz 112 0.281778 7 O pz + 40 0.627097 2 O pz 54 -0.627101 3 O pz + 94 -0.537661 6 O px 108 0.537748 7 O px + 37 -0.521679 2 O pz 51 0.521682 3 O pz + 91 0.405355 6 O px 105 -0.405414 7 O px + 23 -0.084585 1 Zn d 1 18 0.072839 1 Zn d 1 - Vector 67 Occ=0.000000D+00 E=-2.505285D+00 - MO Center= -7.9D-12, -1.1D-10, 6.0D-12, r^2= 5.0D+00 + Vector 67 Occ=0.000000D+00 E= 1.046537D+00 + MO Center= -1.6D-06, -4.7D-06, 7.7D-07, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.564938 2 O py 58 -0.564938 3 O py - 99 -0.426068 6 O px 113 0.426068 7 O px - 46 -0.349655 2 O d -2 60 -0.349655 3 O d -2 - 41 -0.335073 2 O py 55 0.335073 3 O py - 96 0.282222 6 O px 110 -0.282222 7 O px + 4 1.040788 1 Zn s 5 -0.853173 1 Zn s + 38 0.566699 2 O px 52 -0.566700 3 O px + 67 0.566711 4 O py 81 -0.566712 5 O py + 35 -0.425719 2 O px 49 0.425720 3 O px + 64 -0.425729 4 O py 78 0.425730 5 O py - Vector 68 Occ=0.000000D+00 E=-2.480163D+00 - MO Center= 6.4D-11, 7.3D-11, 4.5D-10, r^2= 5.1D+00 + Vector 68 Occ=0.000000D+00 E= 1.113880D+00 + MO Center= 4.4D-07, 1.3D-06, -1.7D-06, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 2.079912 1 Zn d 2 95 1.741282 6 O s - 109 1.741282 7 O s 34 1.179345 1 Zn d 0 - 39 -0.857541 2 O s 53 -0.857541 3 O s - 67 -0.833053 4 O s 81 -0.833053 5 O s - 94 -0.510398 6 O s 108 -0.510398 7 O s + 38 0.469582 2 O px 52 -0.469581 3 O px + 67 -0.469570 4 O py 81 0.469567 5 O py + 35 -0.416131 2 O px 49 0.416131 3 O px + 64 0.416119 4 O py 78 -0.416118 5 O py + 33 0.354475 2 O s 47 0.354474 3 O s - Vector 69 Occ=0.000000D+00 E=-2.378151D+00 - MO Center= 1.9D-10, 3.3D-10, 1.0D-09, r^2= 5.1D+00 + Vector 69 Occ=0.000000D+00 E= 1.119598D+00 + MO Center= -2.9D-06, -8.7D-06, 9.0D-09, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 2.023432 1 Zn d 0 67 -1.495575 4 O s - 81 -1.495575 5 O s 39 1.477253 2 O s - 53 1.477253 3 O s 36 -1.139023 1 Zn d 2 - 66 0.416410 4 O s 80 0.416410 5 O s - 38 -0.411603 2 O s 52 -0.411603 3 O s + 39 0.587265 2 O py 53 -0.587267 3 O py + 66 -0.587261 4 O px 80 0.587266 5 O px + 36 -0.489408 2 O py 50 0.489410 3 O py + 63 0.489403 4 O px 77 -0.489407 5 O px - Vector 70 Occ=0.000000D+00 E=-2.342514D+00 - MO Center= -5.9D-11, -5.2D-11, -3.9D-10, r^2= 5.3D+00 + Vector 70 Occ=0.000000D+00 E= 1.219454D+00 + MO Center= -5.3D-08, -1.6D-07, 1.8D-05, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.145569 1 Zn py 95 -0.811253 6 O s - 109 0.811253 7 O s 44 -0.514511 2 O py - 58 -0.514511 3 O py 72 -0.511150 4 O py - 86 -0.511150 5 O py 94 0.463537 6 O s - 108 -0.463537 7 O s 14 -0.380947 1 Zn py + 14 1.441117 1 Zn pz 90 -1.373497 6 O s + 104 1.373489 7 O s 96 1.050791 6 O pz + 110 1.050771 7 O pz 89 0.907867 6 O s + 103 -0.907868 7 O s 93 -0.493300 6 O pz + 107 -0.493289 7 O pz 11 -0.150306 1 Zn pz - Vector 71 Occ=0.000000D+00 E=-2.324089D+00 - MO Center= -2.5D-11, -1.7D-10, -1.9D-10, r^2= 5.4D+00 + Vector 71 Occ=0.000000D+00 E= 1.366051D+00 + MO Center= 3.9D-05, 1.2D-04, -1.8D-05, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.078700 1 Zn pz 67 0.805447 4 O s - 81 -0.805447 5 O s 101 -0.520140 6 O pz - 115 -0.520140 7 O pz 66 -0.443287 4 O s - 80 0.443287 5 O s 45 -0.430996 2 O pz - 59 -0.430996 3 O pz 15 -0.332171 1 Zn pz + 4 1.713708 1 Zn s 34 -1.309764 2 O s + 48 -1.309680 3 O s 62 -1.309847 4 O s + 76 -1.309595 5 O s 90 -1.198664 6 O s + 104 -1.198698 7 O s 5 0.979527 1 Zn s + 33 0.793580 2 O s 47 0.793528 3 O s - Vector 72 Occ=0.000000D+00 E=-2.322703D+00 - MO Center= -9.1D-11, -1.7D-10, -1.7D-10, r^2= 5.4D+00 + Vector 72 Occ=0.000000D+00 E= 1.369166D+00 + MO Center= 1.4D-07, -1.2D-04, 9.1D-05, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.084278 1 Zn px 39 -0.808170 2 O s - 53 0.808170 3 O s 99 -0.522197 6 O px - 113 -0.522197 7 O px 38 0.444109 2 O s - 52 -0.444109 3 O s 71 -0.430373 4 O px - 85 -0.430373 5 O px 13 -0.335113 1 Zn px + 13 1.684276 1 Zn py 62 -1.591415 4 O s + 76 1.591622 5 O s 67 1.129734 4 O py + 81 1.129814 5 O py 61 0.989839 4 O s + 75 -0.989965 5 O s 64 -0.498113 4 O py + 78 -0.498142 5 O py 60 0.153462 4 O s - Vector 73 Occ=0.000000D+00 E=-2.215672D+00 - MO Center= -4.7D-12, -1.2D-10, 1.2D-08, r^2= 4.5D+00 + Vector 73 Occ=0.000000D+00 E= 1.369168D+00 + MO Center= -4.0D-05, 5.2D-07, 8.9D-05, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 0.650943 4 O d -2 88 0.650943 5 O d -2 - 32 0.399080 1 Zn d -2 99 -0.298691 6 O px - 113 0.298691 7 O px 44 -0.226038 2 O py - 58 0.226038 3 O py 102 0.143545 6 O d -2 - 116 0.143545 7 O d -2 96 0.131141 6 O px + 12 1.684275 1 Zn px 34 -1.591483 2 O s + 48 1.591552 3 O s 38 1.129760 2 O px + 52 1.129787 3 O px 33 0.989881 2 O s + 47 -0.989923 3 O s 35 -0.498123 2 O px + 49 -0.498133 3 O px 32 0.153468 2 O s - Vector 74 Occ=0.000000D+00 E=-2.212614D+00 - MO Center= 1.5D-09, -1.1D-10, -3.9D-11, r^2= 4.5D+00 + Vector 74 Occ=0.000000D+00 E= 1.370066D+00 + MO Center= 1.9D-10, -5.8D-07, -9.5D-05, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.649767 2 O d -1 61 0.649767 3 O d -1 - 33 0.404268 1 Zn d -1 101 -0.301635 6 O pz - 115 0.301635 7 O pz 72 0.226967 4 O py - 86 -0.226967 5 O py 103 0.145641 6 O d -1 - 117 0.145641 7 O d -1 98 0.132416 6 O pz + 21 1.023394 1 Zn d -1 16 -0.619249 1 Zn d -1 + 68 -0.274228 4 O pz 82 0.274229 5 O pz + 95 -0.170055 6 O py 109 0.170089 7 O py + 65 0.167831 4 O pz 79 -0.167832 5 O pz + 92 0.101336 6 O py 106 -0.101329 7 O py - Vector 75 Occ=0.000000D+00 E=-2.175896D+00 - MO Center= -2.9D-13, -1.1D-12, -1.1D-08, r^2= 4.4D+00 + Vector 75 Occ=0.000000D+00 E= 1.370066D+00 + MO Center= -1.9D-07, 6.3D-10, -9.4D-05, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 0.707093 4 O d -2 88 -0.707093 5 O d -2 + 23 1.023394 1 Zn d 1 18 -0.619248 1 Zn d 1 + 40 0.274230 2 O pz 54 -0.274230 3 O pz + 94 0.170054 6 O px 108 -0.170088 7 O px + 37 -0.167833 2 O pz 51 0.167833 3 O pz + 91 -0.101336 6 O px 105 0.101329 7 O px - Vector 76 Occ=0.000000D+00 E=-2.174562D+00 - MO Center= -2.6D-13, -1.1D-11, 1.3D-09, r^2= 4.4D+00 + Vector 76 Occ=0.000000D+00 E= 1.385034D+00 + MO Center= -3.8D-07, -1.1D-06, 7.3D-09, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.702924 4 O d 2 92 -0.702924 5 O d 2 - 49 0.058378 2 O d 1 63 -0.058378 3 O d 1 - 103 0.043024 6 O d -1 117 -0.043024 7 O d -1 - 101 -0.027878 6 O pz 115 -0.027878 7 O pz + 20 1.022277 1 Zn d -2 15 -0.611556 1 Zn d -2 + 39 -0.243032 2 O py 53 0.243033 3 O py + 66 -0.243030 4 O px 80 0.243031 5 O px + 36 0.152305 2 O py 50 -0.152305 3 O py + 63 0.152303 4 O px 77 -0.152303 5 O px - Vector 77 Occ=0.000000D+00 E=-2.172220D+00 - MO Center= -1.5D-09, -9.5D-13, -4.7D-12, r^2= 4.4D+00 + Vector 77 Occ=0.000000D+00 E= 1.598030D+00 + MO Center= -1.8D-07, -5.3D-07, -6.7D-06, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.707093 2 O d -1 61 -0.707093 3 O d -1 + 22 1.065753 1 Zn d 0 17 -0.513167 1 Zn d 0 + 34 0.413942 2 O s 48 0.413943 3 O s + 62 0.413974 4 O s 76 0.413976 5 O s + 96 0.387926 6 O pz 110 -0.387930 7 O pz + 90 -0.366789 6 O s 104 -0.366797 7 O s - Vector 78 Occ=0.000000D+00 E=-2.170958D+00 - MO Center= 2.0D-10, -1.0D-11, -1.7D-12, r^2= 4.4D+00 + Vector 78 Occ=0.000000D+00 E= 1.615767D+00 + MO Center= -3.4D-07, -1.0D-06, -4.3D-07, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.606116 2 O d 0 62 -0.606116 3 O d 0 - 50 0.355976 2 O d 2 64 -0.355976 3 O d 2 - 77 0.059000 4 O d 1 91 -0.059000 5 O d 1 - 102 -0.042969 6 O d -2 116 0.042969 7 O d -2 - 99 0.027317 6 O px 113 0.027317 7 O px + 24 1.086400 1 Zn d 2 19 -0.515848 1 Zn d 2 + 34 -0.487648 2 O s 48 -0.487649 3 O s + 62 0.487612 4 O s 76 0.487615 5 O s + 38 0.421883 2 O px 52 -0.421883 3 O px + 67 -0.421857 4 O py 81 0.421859 5 O py - Vector 79 Occ=0.000000D+00 E=-2.114278D+00 - MO Center= -3.1D-10, 3.0D-09, -2.1D-09, r^2= 4.7D+00 + Vector 79 Occ=0.000000D+00 E= 2.418985D+00 + MO Center= -1.5D-09, -4.5D-09, 3.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.640088 1 Zn d 0 39 0.472364 2 O s - 53 0.472364 3 O s 67 -0.465155 4 O s - 81 -0.465155 5 O s 104 0.406676 6 O d 0 - 118 0.406676 7 O d 0 36 -0.383595 1 Zn d 2 - 78 0.359491 4 O d 2 92 0.359491 5 O d 2 + 97 0.755302 6 O d -2 111 -0.655376 7 O d -2 - Vector 80 Occ=0.000000D+00 E=-2.106603D+00 - MO Center= 8.4D-12, 4.7D-09, 5.7D-11, r^2= 4.8D+00 + Vector 80 Occ=0.000000D+00 E= 2.419205D+00 + MO Center= -1.1D-09, -2.9D-09, -3.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.703553 1 Zn d 1 105 0.563308 6 O d 1 - 119 0.563308 7 O d 1 45 0.361234 2 O pz - 59 -0.361234 3 O pz 71 -0.357960 4 O px - 85 0.357960 5 O px 49 0.252981 2 O d 1 - 63 0.252981 3 O d 1 77 0.252784 4 O d 1 + 111 0.755201 7 O d -2 97 0.655260 6 O d -2 - Vector 81 Occ=0.000000D+00 E=-2.034289D+00 - MO Center= 1.2D-12, -2.9D-09, 9.4D-12, r^2= 4.8D+00 + Vector 81 Occ=0.000000D+00 E= 2.420538D+00 + MO Center= -1.8D-09, -5.0D-09, 3.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 0.607995 6 O d 0 118 -0.607995 7 O d 0 - 106 -0.350348 6 O d 2 120 0.350348 7 O d 2 - 75 -0.060008 4 O d -1 89 0.060008 5 O d -1 - 46 -0.058951 2 O d -2 60 0.058951 3 O d -2 + 101 0.761649 6 O d 2 115 -0.647798 7 O d 2 - Vector 82 Occ=0.000000D+00 E=-2.033221D+00 - MO Center= -1.5D-13, -3.2D-09, -1.1D-12, r^2= 4.8D+00 + Vector 82 Occ=0.000000D+00 E= 2.420732D+00 + MO Center= 4.9D-10, 8.7D-10, -3.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.707107 6 O d 1 119 -0.707107 7 O d 1 + 115 0.761409 7 O d 2 101 0.647515 6 O d 2 - Vector 83 Occ=0.000000D+00 E=-1.947346D+00 - MO Center= 1.4D-09, 5.2D-10, 2.0D-08, r^2= 5.0D+00 + Vector 83 Occ=0.000000D+00 E= 2.442470D+00 + MO Center= 2.2D-09, 7.0D-07, 5.2D-04, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.674083 1 Zn s 4 0.555854 1 Zn s - 3 -0.550324 1 Zn s 76 -0.530171 4 O d 0 - 90 -0.530171 5 O d 0 67 -0.351041 4 O s - 81 -0.351041 5 O s 95 -0.345524 6 O s - 109 -0.345524 7 O s 50 -0.342632 2 O d 2 + 98 0.695389 6 O d -1 112 0.695210 7 O d -1 + 70 -0.117519 4 O d -1 84 -0.117517 5 O d -1 + 21 0.110962 1 Zn d -1 16 -0.057542 1 Zn d -1 - Vector 84 Occ=0.000000D+00 E=-1.940611D+00 - MO Center= 9.4D-10, -1.5D-09, 5.5D-09, r^2= 4.8D+00 + Vector 84 Occ=0.000000D+00 E= 2.442470D+00 + MO Center= 2.3D-07, 6.5D-09, 5.2D-04, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.519090 1 Zn d 1 77 0.418126 4 O d 1 - 91 0.418126 5 O d 1 49 0.415226 2 O d 1 - 63 0.415226 3 O d 1 105 -0.376429 6 O d 1 - 119 -0.376429 7 O d 1 45 0.124846 2 O pz - 59 -0.124846 3 O pz 71 -0.118276 4 O px + 100 0.695390 6 O d 1 114 0.695210 7 O d 1 + 44 -0.117515 2 O d 1 58 -0.117515 3 O d 1 + 23 0.110963 1 Zn d 1 18 -0.057542 1 Zn d 1 - Vector 85 Occ=0.000000D+00 E=-1.933962D+00 - MO Center= -8.2D-10, 2.1D-09, 3.5D-08, r^2= 4.8D+00 + Vector 85 Occ=0.000000D+00 E= 2.448042D+00 + MO Center= 1.0D-07, 3.0D-07, -5.2D-04, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.832819 1 Zn pz 76 0.575336 4 O d 0 - 90 -0.575336 5 O d 0 67 0.378284 4 O s - 81 -0.378284 5 O s 73 0.328114 4 O pz - 87 0.328114 5 O pz 49 -0.320386 2 O d 1 - 63 0.320386 3 O d 1 15 -0.243886 1 Zn pz + 98 0.675262 6 O d -1 112 -0.675446 7 O d -1 + 13 0.198125 1 Zn py 73 -0.141660 4 O d 2 + 87 0.141660 5 O d 2 62 -0.120163 4 O s + 76 0.120164 5 O s 71 -0.114999 4 O d 0 + 85 0.114998 5 O d 0 41 -0.102241 2 O d -2 - Vector 86 Occ=0.000000D+00 E=-1.931542D+00 - MO Center= 9.9D-07, -5.0D-11, -5.5D-08, r^2= 4.9D+00 + Vector 86 Occ=0.000000D+00 E= 2.448042D+00 + MO Center= 1.0D-07, 3.0D-07, -5.2D-04, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.448950 2 O d 2 64 0.448949 3 O d 2 - 76 -0.421363 4 O d 0 90 -0.421363 5 O d 0 - 48 -0.298307 2 O d 0 62 -0.298307 3 O d 0 - 29 0.198139 1 Zn d 0 40 0.193618 2 O px - 54 -0.193618 3 O px 43 -0.181702 2 O px + 100 0.675262 6 O d 1 114 -0.675447 7 O d 1 + 12 -0.198128 1 Zn px 45 -0.141658 2 O d 2 + 59 0.141658 3 O d 2 34 0.120165 2 O s + 48 -0.120165 3 O s 43 0.114995 2 O d 0 + 57 -0.114995 3 O d 0 69 0.102245 4 O d -2 - Vector 87 Occ=0.000000D+00 E=-1.931514D+00 - MO Center= -9.9D-07, 2.3D-09, -4.6D-09, r^2= 4.8D+00 + Vector 87 Occ=0.000000D+00 E= 2.480596D+00 + MO Center= 7.6D-07, 2.3D-06, -5.9D-05, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.822148 1 Zn px 50 -0.498511 2 O d 2 - 64 0.498511 3 O d 2 39 -0.375635 2 O s - 53 0.375635 3 O s 77 0.328470 4 O d 1 - 91 -0.328470 5 O d 1 43 0.325848 2 O px - 57 0.325848 3 O px 48 0.281267 2 O d 0 + 99 0.614475 6 O d 0 113 -0.614500 7 O d 0 + 14 -0.264429 1 Zn pz 44 -0.247760 2 O d 1 + 58 0.247759 3 O d 1 70 0.247773 4 O d -1 + 84 -0.247771 5 O d -1 90 0.188862 6 O s + 104 -0.188880 7 O s 96 -0.143599 6 O pz - Vector 88 Occ=0.000000D+00 E=-1.921929D+00 - MO Center= -2.1D-11, -1.8D-09, 4.4D-09, r^2= 4.9D+00 + Vector 88 Occ=0.000000D+00 E= 2.567802D+00 + MO Center= 1.0D-05, 3.0D-05, -1.2D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.670447 1 Zn d -1 75 0.506290 4 O d -1 - 89 0.506290 5 O d -1 103 0.413543 6 O d -1 - 117 0.413543 7 O d -1 101 -0.325144 6 O pz - 115 0.325144 7 O pz 47 -0.210500 2 O d -1 - 61 -0.210500 3 O d -1 98 0.166499 6 O pz + 44 0.499980 2 O d 1 58 -0.499975 3 O d 1 + 70 0.499988 4 O d -1 84 -0.499972 5 O d -1 - Vector 89 Occ=0.000000D+00 E=-1.920058D+00 - MO Center= 6.0D-10, -1.8D-09, -1.5D-10, r^2= 4.9D+00 + Vector 89 Occ=0.000000D+00 E= 2.587973D+00 + MO Center= 6.8D-06, 1.2D-04, -2.7D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.675656 1 Zn d -2 46 0.506076 2 O d -2 - 60 0.506076 3 O d -2 102 0.416020 6 O d -2 - 116 0.416020 7 O d -2 99 -0.325063 6 O px - 113 0.325063 7 O px 74 -0.207778 4 O d -2 - 88 -0.207778 5 O d -2 96 0.166401 6 O px + 71 0.593074 4 O d 0 85 -0.593022 5 O d 0 + 41 -0.380697 2 O d -2 55 0.380693 3 O d -2 + 13 0.117266 1 Zn py 62 -0.095231 4 O s + 76 0.095226 5 O s 67 0.070835 4 O py + 81 0.070831 5 O py 98 0.049519 6 O d -1 - Vector 90 Occ=0.000000D+00 E=-1.905422D+00 - MO Center= -5.7D-11, 2.2D-08, -4.2D-10, r^2= 5.3D+00 + Vector 90 Occ=0.000000D+00 E= 2.587975D+00 + MO Center= 4.0D-05, 2.0D-05, -2.2D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 0.548120 6 O d 2 120 0.548120 7 O d 2 - 36 -0.436978 1 Zn d 2 5 0.402221 1 Zn s - 95 -0.353935 6 O s 109 -0.353935 7 O s - 104 0.312161 6 O d 0 118 0.312161 7 O d 0 - 100 0.254210 6 O py 114 -0.254210 7 O py + 43 0.593026 2 O d 0 57 -0.593008 3 O d 0 + 69 -0.380748 4 O d -2 83 0.380734 5 O d -2 + 12 0.117252 1 Zn px 34 -0.095221 2 O s + 48 0.095219 3 O s 38 0.070829 2 O px + 52 0.070827 3 O px 100 -0.049511 6 O d 1 - Vector 91 Occ=0.000000D+00 E=-1.894386D+00 - MO Center= -3.9D-10, -2.1D-08, -2.9D-09, r^2= 5.0D+00 + Vector 91 Occ=0.000000D+00 E= 2.593705D+00 + MO Center= -1.0D-06, 5.7D-03, -3.1D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 0.413933 6 O d 2 120 -0.413933 7 O d 2 - 17 0.400069 1 Zn py 75 -0.364137 4 O d -1 - 89 0.364137 5 O d -1 46 0.352110 2 O d -2 - 60 -0.352110 3 O d -2 104 0.236406 6 O d 0 - 118 -0.236406 7 O d 0 95 -0.212071 6 O s + 72 0.685185 4 O d 1 86 0.683113 5 O d 1 + 44 0.177565 2 O d 1 58 0.177566 3 O d 1 + 23 0.031345 1 Zn d 1 - Vector 92 Occ=0.000000D+00 E=-1.812884D+00 - MO Center= -3.7D-11, 5.9D-12, -2.5D-10, r^2= 5.4D+00 + Vector 92 Occ=0.000000D+00 E= 2.593709D+00 + MO Center= 1.9D-03, -3.3D-06, -2.7D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.417669 4 O d -1 89 -0.417669 5 O d -1 - 46 0.411248 2 O d -2 60 -0.411248 3 O d -2 - 72 -0.317256 4 O py 86 -0.317256 5 O py - 44 0.287279 2 O py 58 0.287279 3 O py - 104 0.082912 6 O d 0 118 -0.082912 7 O d 0 + 42 0.684478 2 O d -1 56 0.683785 3 O d -1 + 70 0.177633 4 O d -1 84 0.177638 5 O d -1 + 21 0.031367 1 Zn d -1 - Vector 93 Occ=0.000000D+00 E=-1.807759D+00 - MO Center= -3.7D-11, -1.7D-11, 2.0D-09, r^2= 5.6D+00 + Vector 93 Occ=0.000000D+00 E= 2.594032D+00 + MO Center= -1.3D-03, -4.0D-03, -2.4D-08, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.503003 4 O d 1 91 -0.503003 5 O d 1 - 71 0.494783 4 O px 85 0.494783 5 O px - 16 -0.409071 1 Zn px 50 0.165679 2 O d 2 - 64 -0.165679 3 O d 2 48 -0.150516 2 O d 0 - 62 0.150516 3 O d 0 13 0.119092 1 Zn px + 72 -0.501293 4 O d 1 86 0.503299 5 O d 1 + 42 0.497356 2 O d -1 56 -0.498027 3 O d -1 - Vector 94 Occ=0.000000D+00 E=-1.805789D+00 - MO Center= 3.0D-10, -1.5D-11, -2.5D-10, r^2= 5.6D+00 + Vector 94 Occ=0.000000D+00 E= 2.594500D+00 + MO Center= -5.6D-04, -1.6D-03, 1.7D-08, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 -0.509208 2 O d 1 63 0.509208 3 O d 1 - 45 0.491517 2 O pz 59 0.491517 3 O pz - 18 -0.394016 1 Zn pz 76 -0.208647 4 O d 0 - 90 0.208647 5 O d 0 42 -0.115280 2 O pz - 56 -0.115280 3 O pz 15 0.114379 1 Zn pz + 42 0.502159 2 O d -1 56 -0.502436 3 O d -1 + 72 0.497282 4 O d 1 86 -0.498102 5 O d 1 - Vector 95 Occ=0.000000D+00 E=-1.786954D+00 - MO Center= 3.7D-11, -1.5D-09, 2.7D-10, r^2= 5.7D+00 + Vector 95 Occ=0.000000D+00 E= 2.599121D+00 + MO Center= -1.4D-05, -4.1D-05, 1.4D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.603320 1 Zn py 106 0.393232 6 O d 2 - 120 -0.393232 7 O d 2 44 -0.385767 2 O py - 58 -0.385767 3 O py 72 -0.362219 4 O py - 86 -0.362219 5 O py 46 -0.244273 2 O d -2 - 60 0.244273 3 O d -2 104 0.223637 6 O d 0 + 43 0.462135 2 O d 0 57 0.462144 3 O d 0 + 71 0.462597 4 O d 0 85 0.462626 5 O d 0 + 4 0.242247 1 Zn s 45 0.164708 2 O d 2 + 59 0.164701 3 O d 2 73 -0.164969 4 O d 2 + 87 -0.164950 5 O d 2 99 -0.134709 6 O d 0 - Vector 96 Occ=0.000000D+00 E=-1.732959D+00 - MO Center= -4.2D-10, -2.2D-12, -3.0D-09, r^2= 5.7D+00 + Vector 96 Occ=0.000000D+00 E= 2.602992D+00 + MO Center= 8.4D-07, 2.5D-06, 9.2D-09, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.417518 4 O px 85 -0.417518 5 O px - 45 0.411010 2 O pz 59 -0.411010 3 O pz - 49 -0.368479 2 O d 1 63 -0.368479 3 O d 1 - 77 0.363179 4 O d 1 91 0.363179 5 O d 1 - 68 -0.117168 4 O px 82 0.117168 5 O px + 43 0.439476 2 O d 0 57 0.439481 3 O d 0 + 71 -0.438976 4 O d 0 85 -0.438989 5 O d 0 + 45 0.238330 2 O d 2 59 0.238322 3 O d 2 + 73 0.238167 4 O d 2 87 0.238141 5 O d 2 + 24 0.049860 1 Zn d 2 34 -0.033370 2 O s - Vector 97 Occ=0.000000D+00 E=-1.729618D+00 - MO Center= -4.1D-12, 8.8D-09, -4.4D-11, r^2= 5.9D+00 + Vector 97 Occ=0.000000D+00 E= 2.612228D+00 + MO Center= 4.2D-05, 1.3D-04, -6.4D-08, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 0.565347 6 O d -1 117 -0.565347 7 O d -1 - 101 0.437923 6 O pz 115 0.437923 7 O pz - 18 -0.257792 1 Zn pz 21 0.123449 1 Zn pz - 76 -0.118485 4 O d 0 90 0.118485 5 O d 0 - 98 -0.093362 6 O pz 112 -0.093362 7 O pz + 41 0.499886 2 O d -2 55 0.499865 3 O d -2 + 69 -0.499935 4 O d -2 83 -0.499871 5 O d -2 + 39 -0.027510 2 O py 53 0.027510 3 O py + 66 0.027511 4 O px 80 -0.027511 5 O px - Vector 98 Occ=0.000000D+00 E=-1.729320D+00 - MO Center= -2.0D-12, 8.6D-09, -1.8D-11, r^2= 5.9D+00 + Vector 98 Occ=0.000000D+00 E= 2.613693D+00 + MO Center= -3.0D-06, -2.3D-05, -1.3D-06, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.564431 6 O d -2 116 -0.564431 7 O d -2 - 99 0.438824 6 O px 113 0.438824 7 O px - 16 -0.261758 1 Zn px 19 0.123794 1 Zn px - 50 0.119540 2 O d 2 64 -0.119540 3 O d 2 - 96 -0.093868 6 O px 110 -0.093868 7 O px + 70 0.670577 4 O d -1 84 0.670586 5 O d -1 + 21 0.208945 1 Zn d -1 42 -0.178121 2 O d -1 + 56 -0.178125 3 O d -1 98 0.111050 6 O d -1 + 112 0.111053 7 O d -1 16 -0.104443 1 Zn d -1 + 68 -0.033455 4 O pz 82 0.033454 5 O pz - Vector 99 Occ=0.000000D+00 E=-1.698061D+00 - MO Center= -5.0D-13, -9.1D-09, -1.5D-09, r^2= 5.9D+00 + Vector 99 Occ=0.000000D+00 E= 2.613696D+00 + MO Center= -7.5D-06, -9.1D-06, -1.1D-06, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 0.467414 4 O py 86 -0.467414 5 O py - 103 0.465074 6 O d -1 117 0.465074 7 O d -1 - 101 0.290934 6 O pz 115 -0.290934 7 O pz - 75 -0.287671 4 O d -1 89 -0.287671 5 O d -1 - 33 0.218701 1 Zn d -1 69 -0.134002 4 O py + 44 0.670599 2 O d 1 58 0.670602 3 O d 1 + 23 0.208948 1 Zn d 1 72 -0.178045 4 O d 1 + 86 -0.178058 5 O d 1 100 0.111049 6 O d 1 + 114 0.111052 7 O d 1 18 -0.104444 1 Zn d 1 + 40 0.033455 2 O pz 54 -0.033455 3 O pz - Vector 100 Occ=0.000000D+00 E=-1.696974D+00 - MO Center= -2.1D-10, -8.9D-09, -3.6D-12, r^2= 5.9D+00 + Vector 100 Occ=0.000000D+00 E= 2.615679D+00 + MO Center= -4.5D-05, -7.7D-05, 1.4D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.464498 2 O py 58 -0.464498 3 O py - 102 -0.463076 6 O d -2 116 -0.463076 7 O d -2 - 99 -0.294599 6 O px 113 0.294599 7 O px - 46 0.290458 2 O d -2 60 0.290458 3 O d -2 - 32 -0.211649 1 Zn d -2 41 -0.132927 2 O py + 73 0.475389 4 O d 2 87 -0.475405 5 O d 2 + 41 -0.429819 2 O d -2 55 0.429845 3 O d -2 + 71 -0.298046 4 O d 0 85 0.298085 5 O d 0 - Vector 101 Occ=0.000000D+00 E=-1.627106D+00 - MO Center= -2.7D-11, -1.3D-10, -2.1D-10, r^2= 5.6D+00 + Vector 101 Occ=0.000000D+00 E= 2.615680D+00 + MO Center= -2.6D-05, -1.3D-04, 1.2D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 2.677138 1 Zn d 2 95 2.291990 6 O s - 109 2.291990 7 O s 34 1.511353 1 Zn d 0 - 39 -1.034499 2 O s 53 -1.034499 3 O s - 67 -0.997123 4 O s 81 -0.997123 5 O s - 94 -0.699307 6 O s 108 -0.699307 7 O s + 45 0.475386 2 O d 2 59 -0.475391 3 O d 2 + 69 0.429760 4 O d -2 83 -0.429839 5 O d -2 + 43 0.298120 2 O d 0 57 -0.298133 3 O d 0 - Vector 102 Occ=0.000000D+00 E=-1.570517D+00 - MO Center= -2.7D-11, -3.2D-10, -1.3D-10, r^2= 5.8D+00 + Vector 102 Occ=0.000000D+00 E= 2.642135D+00 + MO Center= -1.3D-06, -3.8D-06, 3.2D-05, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 2.780589 1 Zn d 0 67 -2.013285 4 O s - 81 -2.013285 5 O s 39 1.992818 2 O s - 53 1.992818 3 O s 36 -1.572896 1 Zn d 2 - 66 0.554547 4 O s 80 0.554547 5 O s - 38 -0.549109 2 O s 52 -0.549109 3 O s + 4 0.770514 1 Zn s 99 -0.629919 6 O d 0 + 113 -0.629906 7 O d 0 22 0.335369 1 Zn d 0 + 90 -0.325150 6 O s 104 -0.325162 7 O s + 96 0.281032 6 O pz 110 -0.281038 7 O pz + 45 -0.211762 2 O d 2 59 -0.211763 3 O d 2 - Vector 103 Occ=0.000000D+00 E=-1.460049D+00 - MO Center= -4.3D-12, -3.1D-10, -1.9D-10, r^2= 6.6D+00 + Vector 103 Occ=0.000000D+00 E= 2.683130D+00 + MO Center= -2.7D-06, -8.2D-06, -6.3D-08, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.534385 1 Zn d -1 101 -0.944029 6 O pz - 115 0.944029 7 O pz 72 0.929460 4 O py - 86 -0.929460 5 O py 98 0.274495 6 O pz - 112 -0.274495 7 O pz 69 -0.254073 4 O py - 83 0.254073 5 O py 47 -0.181517 2 O d -1 + 41 0.495731 2 O d -2 55 0.495732 3 O d -2 + 69 0.495702 4 O d -2 83 0.495706 5 O d -2 + 20 0.258156 1 Zn d -2 15 -0.127858 1 Zn d -2 - Vector 104 Occ=0.000000D+00 E=-1.459511D+00 - MO Center= -2.4D-11, -3.0D-10, -3.1D-11, r^2= 6.6D+00 + Vector 104 Occ=0.000000D+00 E= 2.743345D+00 + MO Center= -2.5D-06, -7.5D-06, 2.4D-05, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.534503 1 Zn d -2 99 -0.943189 6 O px - 113 0.943189 7 O px 44 -0.930718 2 O py - 58 0.930718 3 O py 96 0.274205 6 O px - 110 -0.274205 7 O px 41 0.254480 2 O py - 55 -0.254480 3 O py 27 -0.180381 1 Zn d -2 + 14 0.789341 1 Zn pz 90 -0.479461 6 O s + 104 0.479456 7 O s 44 -0.440164 2 O d 1 + 58 0.440166 3 O d 1 70 0.440152 4 O d -1 + 84 -0.440157 5 O d -1 99 -0.361206 6 O d 0 + 113 0.361189 7 O d 0 96 0.340798 6 O pz - Vector 105 Occ=0.000000D+00 E=-1.451760D+00 - MO Center= -2.2D-11, -5.1D-11, -1.8D-10, r^2= 6.4D+00 + Vector 105 Occ=0.000000D+00 E= 2.825045D+00 + MO Center= -1.5D-06, 1.0D-05, -8.3D-07, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.663327 1 Zn d 1 45 0.972190 2 O pz - 59 -0.972190 3 O pz 71 -0.970235 4 O px - 85 0.970235 5 O px 42 -0.262495 2 O pz - 56 0.262495 3 O pz 68 0.261826 4 O px - 82 -0.261826 5 O px 105 -0.206573 6 O d 1 + 13 0.984823 1 Zn py 62 -0.653035 4 O s + 76 0.653032 5 O s 73 0.511439 4 O d 2 + 87 -0.511435 5 O d 2 67 0.437817 4 O py + 81 0.437814 5 O py 41 0.406932 2 O d -2 + 55 -0.406933 3 O d -2 61 0.309506 4 O s - Vector 106 Occ=0.000000D+00 E=-1.220174D+00 - MO Center= 3.1D-11, 1.3D-10, 1.3D-10, r^2= 9.3D+00 + Vector 106 Occ=0.000000D+00 E= 2.825046D+00 + MO Center= 3.3D-06, -4.6D-06, -8.2D-07, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.581513 1 Zn s 39 -1.355289 2 O s - 53 -1.355289 3 O s 67 -1.350454 4 O s - 81 -1.350454 5 O s 4 -0.964239 1 Zn s - 95 -0.686852 6 O s 109 -0.686852 7 O s - 38 0.535386 2 O s 52 0.535386 3 O s + 12 0.984824 1 Zn px 34 -0.653035 2 O s + 48 0.653034 3 O s 45 -0.511444 2 O d 2 + 59 0.511443 3 O d 2 38 0.437817 2 O px + 52 0.437816 3 O px 69 0.406922 4 O d -2 + 83 -0.406925 5 O d -2 33 0.309506 2 O s - Vector 107 Occ=0.000000D+00 E=-4.806170D-01 - MO Center= -4.6D-12, -1.5D-10, -4.1D-11, r^2= 1.1D+01 + Vector 107 Occ=0.000000D+00 E= 2.905282D+00 + MO Center= -2.9D-06, -8.8D-06, 4.6D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.886540 1 Zn py 95 -1.100776 6 O s - 109 1.100776 7 O s 94 0.424864 6 O s - 108 -0.424864 7 O s 44 -0.415536 2 O py - 58 -0.415536 3 O py 72 -0.415408 4 O py - 86 -0.415408 5 O py 41 0.118854 2 O py + 4 0.715576 1 Zn s 22 -0.602736 1 Zn d 0 + 45 -0.419236 2 O d 2 59 -0.419237 3 O d 2 + 73 0.419246 4 O d 2 87 0.419251 5 O d 2 + 34 -0.327737 2 O s 48 -0.327739 3 O s + 62 -0.327744 4 O s 76 -0.327749 5 O s - Vector 108 Occ=0.000000D+00 E=-4.066647D-01 - MO Center= -3.4D-12, -3.9D-11, -1.2D-10, r^2= 1.1D+01 + Vector 108 Occ=0.000000D+00 E= 3.021269D+00 + MO Center= -1.4D-06, -4.1D-06, -6.5D-08, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.872814 1 Zn pz 67 1.098542 4 O s - 81 -1.098542 5 O s 66 -0.421334 4 O s - 80 0.421334 5 O s 101 -0.407638 6 O pz - 115 -0.407638 7 O pz 45 -0.399258 2 O pz - 59 -0.399258 3 O pz 98 0.120799 6 O pz + 24 0.753107 1 Zn d 2 45 -0.424924 2 O d 2 + 59 -0.424925 3 O d 2 73 -0.424911 4 O d 2 + 87 -0.424913 5 O d 2 19 -0.300553 1 Zn d 2 + 34 -0.269862 2 O s 48 -0.269863 3 O s + 62 0.269852 4 O s 76 0.269854 5 O s - Vector 109 Occ=0.000000D+00 E=-4.063358D-01 - MO Center= -2.3D-11, -4.0D-11, -3.9D-11, r^2= 1.1D+01 + Vector 109 Occ=0.000000D+00 E= 6.466334D+00 + MO Center= -4.9D-10, -2.0D-09, 3.1D-08, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.872906 1 Zn px 39 -1.098733 2 O s - 53 1.098733 3 O s 38 0.421522 2 O s - 52 -0.421522 3 O s 99 -0.407564 6 O px - 113 -0.407564 7 O px 71 -0.399070 4 O px - 85 -0.399070 5 O px 96 0.120768 6 O px + 27 0.882735 1 Zn f -1 25 -0.469986 1 Zn f -3 + 13 -0.031493 1 Zn py - Vector 110 Occ=0.000000D+00 E=-2.126967D-01 - MO Center= 1.7D-12, 8.0D-09, 5.1D-11, r^2= 8.9D+00 + Vector 110 Occ=0.000000D+00 E= 6.466334D+00 + MO Center= -6.6D-10, -1.5D-09, 3.1D-08, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 0.759904 6 O py 114 -0.759904 7 O py - 95 0.439054 6 O s 109 0.439054 7 O s - 94 -0.410601 6 O s 108 -0.410601 7 O s - 4 0.324948 1 Zn s 97 -0.287335 6 O py - 111 0.287335 7 O py 3 -0.177105 1 Zn s + 29 0.882734 1 Zn f 1 31 0.469989 1 Zn f 3 + 12 0.031492 1 Zn px - Vector 111 Occ=0.000000D+00 E=-1.666748D-01 - MO Center= -1.1D-12, -7.9D-09, -5.8D-12, r^2= 8.9D+00 + Vector 111 Occ=0.000000D+00 E= 6.468158D+00 + MO Center= -5.9D-10, -1.8D-09, 1.0D-08, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 0.861216 6 O py 114 0.861216 7 O py - 17 0.700052 1 Zn py 95 0.552549 6 O s - 109 -0.552549 7 O s 94 -0.456065 6 O s - 108 0.456065 7 O s 20 -0.350940 1 Zn py - 97 -0.304410 6 O py 111 -0.304410 7 O py + 26 1.000000 1 Zn f -2 - Vector 112 Occ=0.000000D+00 E=-8.255061D-02 - MO Center= 3.0D-10, -3.9D-12, 2.5D-09, r^2= 8.4D+00 + Vector 112 Occ=0.000000D+00 E= 6.473821D+00 + MO Center= -6.5D-10, -2.0D-09, 9.1D-09, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.571045 4 O pz 87 -0.571045 5 O pz - 43 0.563656 2 O px 57 -0.563656 3 O px - 67 -0.284229 4 O s 81 -0.284229 5 O s - 39 0.281149 2 O s 53 0.281149 3 O s - 66 0.274216 4 O s 80 0.274216 5 O s + 30 1.000053 1 Zn f 2 - Vector 113 Occ=0.000000D+00 E=-2.423162D-02 - MO Center= -1.0D-12, -4.9D-12, 5.4D-09, r^2= 8.4D+00 + Vector 113 Occ=0.000000D+00 E= 6.474204D+00 + MO Center= -3.6D-10, -1.1D-09, 4.8D-08, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.934411 4 O pz 87 0.934411 5 O pz - 18 0.835288 1 Zn pz 67 -0.424906 4 O s - 81 0.424906 5 O s 66 0.406565 4 O s - 80 -0.406565 5 O s 21 -0.339550 1 Zn pz - 70 -0.313250 4 O pz 84 -0.313250 5 O pz + 28 1.000377 1 Zn f 0 14 0.093425 1 Zn pz + 90 -0.075597 6 O s 104 0.075597 7 O s + 96 0.061454 6 O pz 110 0.061454 7 O pz + 89 0.042748 6 O s 103 -0.042748 7 O s - Vector 114 Occ=0.000000D+00 E=-2.296112D-02 - MO Center= 1.1D-09, -5.1D-12, -5.4D-12, r^2= 8.4D+00 + Vector 114 Occ=0.000000D+00 E= 6.496013D+00 + MO Center= -5.2D-10, -5.4D-09, 9.3D-09, r^2= 2.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.934504 2 O px 57 0.934504 3 O px - 16 0.835426 1 Zn px 39 0.424556 2 O s - 53 -0.424556 3 O s 38 -0.406415 2 O s - 52 0.406415 3 O s 19 -0.339259 1 Zn px - 40 -0.313293 2 O px 54 -0.313293 3 O px + 25 0.883090 1 Zn f -3 27 0.470354 1 Zn f -1 + 13 -0.151910 1 Zn py 62 0.118677 4 O s + 76 -0.118677 5 O s 67 -0.088049 4 O py + 81 -0.088049 5 O py 61 -0.060270 4 O s + 75 0.060270 5 O s 64 0.025095 4 O py - Vector 115 Occ=0.000000D+00 E= 6.045565D-03 - MO Center= -1.4D-09, -1.4D-10, -8.0D-09, r^2= 8.6D+00 + Vector 115 Occ=0.000000D+00 E= 6.496013D+00 + MO Center= -1.8D-09, -1.6D-09, 9.4D-09, r^2= 2.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.125811 1 Zn s 43 0.634463 2 O px - 57 -0.634463 3 O px 73 -0.627515 4 O pz - 87 0.627515 5 O pz 3 -0.535359 1 Zn s - 2 0.298324 1 Zn s 38 -0.266744 2 O s - 39 0.267119 2 O s 52 -0.266744 3 O s - - Vector 116 Occ=0.000000D+00 E= 9.258339D-01 - MO Center= -6.9D-13, -1.0D-11, -1.1D-11, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -1.419285 1 Zn s 5 1.407940 1 Zn s - 4 -0.469978 1 Zn s 39 -0.123812 2 O s - 53 -0.123812 3 O s 67 -0.123744 4 O s - 81 -0.123744 5 O s 95 -0.088446 6 O s - 109 -0.088446 7 O s 3 0.068368 1 Zn s - - Vector 117 Occ=0.000000D+00 E= 5.036935D+01 - MO Center= -5.4D-14, -5.7D-14, 1.1D-11, r^2= 5.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.158200 1 Zn pz 12 0.674096 1 Zn pz - 15 -0.414076 1 Zn pz 18 0.255269 1 Zn pz - 67 0.093011 4 O s 81 -0.093011 5 O s - 73 0.059309 4 O pz 87 0.059309 5 O pz - 45 -0.026328 2 O pz 59 -0.026328 3 O pz - - Vector 118 Occ=0.000000D+00 E= 5.038514D+01 - MO Center= -5.8D-14, 1.1D-11, -5.4D-14, r^2= 5.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.158402 1 Zn py 11 0.675410 1 Zn py - 14 -0.416275 1 Zn py 17 0.244431 1 Zn py - 95 -0.087112 6 O s 109 0.087112 7 O s - 100 0.060671 6 O py 114 0.060671 7 O py - 94 0.028919 6 O s 108 -0.028919 7 O s - - Vector 119 Occ=0.000000D+00 E= 5.047945D+01 - MO Center= 1.6D-12, -5.8D-14, -5.1D-14, r^2= 5.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.158211 1 Zn px 10 0.674149 1 Zn px - 13 -0.413765 1 Zn px 16 0.254937 1 Zn px - 39 -0.092885 2 O s 53 0.092885 3 O s - 43 0.059227 2 O px 57 0.059227 3 O px - 71 -0.026291 4 O px 85 -0.026291 5 O px - - Vector 120 Occ=0.000000D+00 E= 7.008430D+01 - MO Center= -2.2D-12, -1.1D-11, -1.1D-11, r^2= 5.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.507904 1 Zn s 2 1.415754 1 Zn s - 3 -0.929897 1 Zn s 4 0.422190 1 Zn s - 39 -0.096649 2 O s 53 -0.096649 3 O s - 67 -0.096609 4 O s 81 -0.096609 5 O s - 43 0.066237 2 O px 57 -0.066237 3 O px + 31 0.883089 1 Zn f 3 29 -0.470357 1 Zn f 1 + 12 -0.151911 1 Zn px 34 0.118677 2 O s + 48 -0.118677 3 O s 38 -0.088049 2 O px + 52 -0.088049 3 O px 33 -0.060270 2 O s + 47 0.060270 3 O s 35 0.025095 2 O px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-2.664848D+01 - MO Center= 4.2D-13, 1.4D-14, 1.5D-05, r^2= 4.0D+00 + Vector 1 Occ=1.000000D+00 E=-3.523267D+02 + MO Center= 8.8D-14, 2.7D-13, -1.4D-11, r^2= 9.6D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.702343 4 O s 79 0.702348 5 O s + 1 0.999237 1 Zn s - Vector 2 Occ=1.000000D+00 E=-2.664843D+01 - MO Center= 2.1D-15, 1.4D-14, -1.5D-05, r^2= 4.0D+00 + Vector 2 Occ=1.000000D+00 E=-4.350682D+01 + MO Center= 1.5D-10, 4.4D-10, -2.3D-08, r^2= 1.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.702452 4 O s 79 -0.702447 5 O s + 2 1.052384 1 Zn s 1 -0.332668 1 Zn s - Vector 3 Occ=1.000000D+00 E=-2.664392D+01 - MO Center= 2.1D-06, 1.4D-14, -2.4D-12, r^2= 4.0D+00 + Vector 3 Occ=1.000000D+00 E=-3.781820D+01 + MO Center= 5.5D-12, -4.0D-10, -7.5D-10, r^2= 1.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.702347 2 O s 51 0.702346 3 O s + 7 0.995719 1 Zn py - Vector 4 Occ=1.000000D+00 E=-2.664387D+01 - MO Center= -2.1D-06, 1.4D-14, 1.4D-14, r^2= 4.0D+00 + Vector 4 Occ=1.000000D+00 E=-3.781820D+01 + MO Center= -1.3D-10, 1.7D-11, -7.5D-10, r^2= 1.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.702450 2 O s 51 -0.702451 3 O s + 6 0.995719 1 Zn px - Vector 5 Occ=1.000000D+00 E=-2.650273D+01 - MO Center= 2.0D-15, 1.1D-05, 1.2D-14, r^2= 4.4D+00 + Vector 5 Occ=1.000000D+00 E=-3.781699D+01 + MO Center= 5.7D-12, 1.7D-11, 2.2D-08, r^2= 1.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 0.702391 6 O s 107 0.702388 7 O s + 8 0.995745 1 Zn pz - Vector 6 Occ=1.000000D+00 E=-2.650268D+01 - MO Center= 1.5D-15, -1.1D-05, 1.2D-14, r^2= 4.4D+00 + Vector 6 Occ=1.000000D+00 E=-1.940431D+01 + MO Center= 2.0D-11, 6.2D-11, 1.1D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 0.702493 6 O s 107 -0.702496 7 O s + 88 0.861437 6 O s 102 0.488505 7 O s + 89 -0.029409 6 O s - Vector 7 Occ=1.000000D+00 E=-2.092649D+01 - MO Center= 4.1D-11, 1.8D-10, 1.8D-10, r^2= 1.2D-01 + Vector 7 Occ=1.000000D+00 E=-1.940429D+01 + MO Center= 8.6D-12, 2.6D-11, -1.1D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.217977 1 Zn s 1 0.477246 1 Zn s - 3 0.049314 1 Zn s + 102 0.861452 7 O s 88 -0.488530 6 O s + 103 -0.029331 7 O s - Vector 8 Occ=1.000000D+00 E=-1.908615D+01 - MO Center= -3.4D-11, 7.4D-11, 7.4D-11, r^2= 1.2D-01 + Vector 8 Occ=1.000000D+00 E=-1.933352D+01 + MO Center= 1.4D-02, 5.9D-02, -4.8D-10, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.049390 1 Zn px 7 0.099366 1 Zn px - 16 0.026580 1 Zn px + 60 0.529441 4 O s 74 0.501547 5 O s + 32 0.476550 2 O s 46 0.469333 3 O s - Vector 9 Occ=0.000000D+00 E=-1.871846D+01 - MO Center= 1.4D-11, 9.6D-11, -5.0D-11, r^2= 1.2D-01 + Vector 9 Occ=1.000000D+00 E=-1.933347D+01 + MO Center= 1.4D-04, -1.2D-02, -8.4D-12, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.043281 1 Zn pz 9 0.099739 1 Zn pz + 74 -0.701725 5 O s 60 0.697388 4 O s + 75 0.025797 5 O s 61 -0.025598 4 O s - Vector 10 Occ=0.000000D+00 E=-1.871243D+01 - MO Center= 1.4D-11, -5.0D-11, 9.6D-11, r^2= 1.2D-01 + Vector 10 Occ=1.000000D+00 E=-1.933346D+01 + MO Center= 7.8D-03, -4.8D-05, -1.3D-11, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.043748 1 Zn py 8 0.099760 1 Zn py + 32 0.701129 2 O s 46 -0.698410 3 O s + 33 -0.025749 2 O s 47 0.025663 3 O s - Vector 11 Occ=0.000000D+00 E=-1.573821D+01 - MO Center= -1.1D-11, -2.6D-11, -4.7D-11, r^2= 1.5D-01 + Vector 11 Occ=1.000000D+00 E=-1.933342D+01 + MO Center= -2.2D-02, -4.6D-02, -1.9D-11, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.855262 1 Zn d 2 24 -0.602919 1 Zn d 0 - 31 -0.131372 1 Zn d 2 29 0.095957 1 Zn d 0 - 39 0.049200 2 O s 53 0.049200 3 O s - 43 -0.035466 2 O px 57 0.035466 3 O px - 67 -0.028841 4 O s 81 -0.028841 5 O s + 46 0.520657 3 O s 32 0.510278 2 O s + 74 -0.485195 5 O s 60 -0.461246 4 O s - Vector 12 Occ=0.000000D+00 E=-1.573492D+01 - MO Center= -1.5D-11, -7.0D-16, -7.6D-11, r^2= 1.5D-01 + Vector 12 Occ=1.000000D+00 E=-5.126227D+00 + MO Center= 5.2D-09, 1.6D-08, -1.9D-07, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.038924 1 Zn d 1 30 -0.129504 1 Zn d 1 - 35 0.037910 1 Zn d 1 + 3 1.099937 1 Zn s 2 -0.467283 1 Zn s + 1 0.122685 1 Zn s 4 -0.028013 1 Zn s - Vector 13 Occ=0.000000D+00 E=-1.573022D+01 - MO Center= -1.5D-11, -7.7D-11, -7.9D-16, r^2= 1.5D-01 + Vector 13 Occ=1.000000D+00 E=-3.406972D+00 + MO Center= 2.0D-09, -5.7D-09, -7.0D-08, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.039026 1 Zn d -2 27 -0.130116 1 Zn d -2 - 32 0.040326 1 Zn d -2 + 10 1.076957 1 Zn py 7 -0.404844 1 Zn py - Vector 14 Occ=0.000000D+00 E=-1.568031D+01 - MO Center= -8.0D-14, -1.1D-10, -8.8D-11, r^2= 1.5D-01 + Vector 14 Occ=1.000000D+00 E=-3.406972D+00 + MO Center= -1.9D-09, 6.0D-09, -7.0D-08, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.854851 1 Zn d 0 26 0.601170 1 Zn d 2 - 29 -0.129095 1 Zn d 0 31 -0.087511 1 Zn d 2 - 67 0.040171 4 O s 81 0.040171 5 O s - 73 0.029584 4 O pz 87 -0.029584 5 O pz - 95 -0.028631 6 O s 109 -0.028631 7 O s + 9 1.076957 1 Zn px 6 -0.404844 1 Zn px - Vector 15 Occ=0.000000D+00 E=-1.565856D+01 - MO Center= 5.2D-15, -9.8D-11, -9.7D-11, r^2= 1.5D-01 + Vector 15 Occ=1.000000D+00 E=-3.403357D+00 + MO Center= 2.0D-09, 6.0D-09, 1.5D-07, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.038569 1 Zn d -1 28 -0.128307 1 Zn d -1 - 33 0.039734 1 Zn d -1 + 11 1.076666 1 Zn pz 8 -0.404693 1 Zn pz - Vector 16 Occ=0.000000D+00 E=-1.049544D+01 - MO Center= 2.5D-11, 7.4D-10, 7.7D-10, r^2= 4.4D-01 + Vector 16 Occ=1.000000D+00 E=-9.902621D-01 + MO Center= 2.0D-05, 6.1D-05, 3.2D-05, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.119308 1 Zn s 3 -1.859197 1 Zn s - 1 0.422195 1 Zn s 4 -0.396871 1 Zn s - 67 0.060899 4 O s 81 0.060899 5 O s - 39 0.060508 2 O s 53 0.060508 3 O s - 95 0.043992 6 O s 109 0.043992 7 O s + 33 0.296332 2 O s 47 0.296324 3 O s + 61 0.296390 4 O s 75 0.296368 5 O s + 34 0.184673 2 O s 48 0.184669 3 O s + 62 0.184713 4 O s 76 0.184699 5 O s + 32 0.142535 2 O s 46 0.142532 3 O s - Vector 17 Occ=0.000000D+00 E=-9.818858D+00 - MO Center= -1.6D-11, 7.7D-11, 7.8D-11, r^2= 4.9D-01 + Vector 17 Occ=1.000000D+00 E=-9.705900D-01 + MO Center= 2.1D-08, 2.4D-04, 8.5D-07, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.330510 1 Zn px 10 -0.946662 1 Zn px - 16 0.067151 1 Zn px 7 -0.062708 1 Zn px + 61 0.454834 4 O s 75 -0.454777 5 O s + 62 0.297873 4 O s 76 -0.297833 5 O s + 60 0.219549 4 O s 74 -0.219522 5 O s + 13 0.060126 1 Zn py 10 -0.047046 1 Zn py + 64 -0.030806 4 O py 78 -0.030803 5 O py - Vector 18 Occ=0.000000D+00 E=-9.815058D+00 - MO Center= 7.9D-12, 8.3D-11, -6.5D-10, r^2= 4.9D-01 + Vector 18 Occ=1.000000D+00 E=-9.705859D-01 + MO Center= 7.9D-05, 6.1D-08, 8.5D-07, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.329445 1 Zn pz 12 -0.952732 1 Zn pz - 18 0.069109 1 Zn pz 9 -0.063780 1 Zn pz + 33 0.454814 2 O s 47 -0.454795 3 O s + 34 0.297860 2 O s 48 -0.297847 3 O s + 32 0.219540 2 O s 46 -0.219531 3 O s + 12 0.060127 1 Zn px 9 -0.047046 1 Zn px + 35 -0.030805 2 O px 49 -0.030804 3 O px - Vector 19 Occ=0.000000D+00 E=-9.789519D+00 - MO Center= 7.9D-12, -6.1D-10, 8.3D-11, r^2= 4.9D-01 + Vector 19 Occ=1.000000D+00 E=-9.660148D-01 + MO Center= -9.7D-05, -2.9D-04, 9.3D-07, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.329538 1 Zn py 11 -0.952625 1 Zn py - 17 0.072051 1 Zn py 8 -0.063689 1 Zn py + 33 0.321272 2 O s 47 0.321305 3 O s + 61 -0.321200 4 O s 75 -0.321299 5 O s + 34 0.221957 2 O s 48 0.221979 3 O s + 62 -0.221911 4 O s 76 -0.221976 5 O s + 32 0.155524 2 O s 46 0.155540 3 O s - Vector 20 Occ=0.000000D+00 E=-7.932308D+00 - MO Center= 7.2D-12, 1.4D-12, -4.4D-11, r^2= 1.1D+00 + Vector 20 Occ=1.000000D+00 E=-9.466273D-01 + MO Center= 1.6D-08, 4.9D-08, 8.7D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.995262 1 Zn d 0 31 -0.490313 1 Zn d 2 - 24 -0.251526 1 Zn d 0 26 0.123182 1 Zn d 2 - 66 0.110262 4 O s 80 0.110262 5 O s - 38 -0.099636 2 O s 52 -0.099636 3 O s - 67 -0.096369 4 O s 81 -0.096369 5 O s + 89 0.446918 6 O s 103 -0.445014 7 O s + 90 0.310841 6 O s 104 -0.309472 7 O s + 88 0.217643 6 O s 102 -0.216713 7 O s + 14 0.059258 1 Zn pz 11 -0.039155 1 Zn pz - Vector 21 Occ=0.000000D+00 E=-7.862866D+00 - MO Center= 4.7D-12, -8.6D-11, 3.0D-12, r^2= 1.1D+00 + Vector 21 Occ=1.000000D+00 E=-9.451344D-01 + MO Center= -1.8D-06, -5.4D-06, -8.8D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.995424 1 Zn d 2 29 0.490465 1 Zn d 0 - 26 -0.252655 1 Zn d 2 24 -0.125148 1 Zn d 0 - 3 -0.121744 1 Zn s 4 0.107890 1 Zn s - 2 0.093335 1 Zn s 94 -0.081539 6 O s - 108 -0.081539 7 O s 38 0.077411 2 O s + 89 0.419165 6 O s 103 0.421192 7 O s + 90 0.301522 6 O s 104 0.302933 7 O s + 88 0.204696 6 O s 102 0.205684 7 O s + 33 -0.105449 2 O s 47 -0.105451 3 O s + 61 -0.105427 4 O s 75 -0.105432 5 O s - Vector 22 Occ=0.000000D+00 E=-7.670224D+00 - MO Center= 9.7D-13, 1.6D-14, -2.7D-11, r^2= 1.1D+00 + Vector 22 Occ=1.000000D+00 E=-6.081585D-01 + MO Center= 2.4D-07, 7.2D-07, 4.0D-08, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.097911 1 Zn d 1 25 -0.282991 1 Zn d 1 - 35 -0.099511 1 Zn d 1 + 19 0.792697 1 Zn d 2 24 0.279656 1 Zn d 2 + 35 -0.088457 2 O px 49 0.088456 3 O px + 64 0.088460 4 O py 78 -0.088460 5 O py + 33 -0.066113 2 O s 47 -0.066113 3 O s + 61 0.066114 4 O s 75 0.066114 5 O s - Vector 23 Occ=0.000000D+00 E=-7.649759D+00 - MO Center= 3.2D-15, -4.2D-11, -4.4D-11, r^2= 1.1D+00 + Vector 23 Occ=1.000000D+00 E=-5.981243D-01 + MO Center= 6.0D-10, 9.8D-08, -2.3D-07, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.099862 1 Zn d -1 23 -0.284751 1 Zn d -1 - 33 -0.104551 1 Zn d -1 + 16 0.835073 1 Zn d -1 21 0.302676 1 Zn d -1 + 68 0.037720 4 O pz 82 -0.037720 5 O pz + 95 0.032207 6 O py 109 -0.032207 7 O py + 65 0.031859 4 O pz 79 -0.031859 5 O pz - Vector 24 Occ=0.000000D+00 E=-7.645531D+00 - MO Center= 9.2D-13, -2.5D-11, 1.4D-14, r^2= 1.1D+00 + Vector 24 Occ=1.000000D+00 E=-5.981241D-01 + MO Center= 3.2D-08, 1.8D-09, -2.3D-07, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.099676 1 Zn d -2 22 -0.283181 1 Zn d -2 - 32 -0.104424 1 Zn d -2 + 18 0.835073 1 Zn d 1 23 0.302676 1 Zn d 1 + 40 -0.037720 2 O pz 54 0.037720 3 O pz + 94 -0.032206 6 O px 108 0.032207 7 O px + 37 -0.031858 2 O pz 51 0.031858 3 O pz - Vector 25 Occ=0.000000D+00 E=-7.063572D+00 - MO Center= 5.8D-10, 4.4D-10, 5.2D-09, r^2= 2.5D+00 + Vector 25 Occ=1.000000D+00 E=-5.954809D-01 + MO Center= 1.6D-07, 4.7D-07, -8.9D-09, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.159643 1 Zn s 4 -0.935986 1 Zn s - 2 -0.872593 1 Zn s 66 -0.307707 4 O s - 80 -0.307707 5 O s 38 -0.302644 2 O s - 52 -0.302644 3 O s 70 -0.251899 4 O pz - 84 0.251899 5 O pz 40 0.246930 2 O px + 15 0.815101 1 Zn d -2 20 0.296454 1 Zn d -2 + 36 0.064725 2 O py 50 -0.064725 3 O py + 63 0.064727 4 O px 77 -0.064726 5 O px + 39 0.056551 2 O py 53 -0.056551 3 O py + 66 0.056552 4 O px 80 -0.056551 5 O px - Vector 26 Occ=0.000000D+00 E=-7.005795D+00 - MO Center= 4.2D-13, 7.2D-12, -3.6D-09, r^2= 2.9D+00 + Vector 26 Occ=1.000000D+00 E=-5.820099D-01 + MO Center= 1.3D-07, 4.1D-07, 2.8D-05, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.500317 4 O s 80 -0.500317 5 O s - 70 0.429082 4 O pz 84 0.429082 5 O pz - 18 -0.290988 1 Zn pz 15 0.251863 1 Zn pz - 65 0.184451 4 O s 79 -0.184451 5 O s - 12 -0.133216 1 Zn pz 76 0.108011 4 O d 0 + 17 0.779189 1 Zn d 0 22 0.288681 1 Zn d 0 + 93 -0.098277 6 O pz 107 0.098251 7 O pz + 96 -0.074755 6 O pz 110 0.074738 7 O pz + 89 -0.067532 6 O s 103 -0.067531 7 O s + 35 0.063403 2 O px 49 -0.063403 3 O px - Vector 27 Occ=0.000000D+00 E=-6.998468D+00 - MO Center= -3.5D-10, 5.8D-12, 5.9D-12, r^2= 2.9D+00 + Vector 27 Occ=1.000000D+00 E=-4.779322D-01 + MO Center= 4.8D-06, 1.5D-05, 2.5D-04, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.500816 2 O s 52 -0.500816 3 O s - 40 -0.428971 2 O px 54 -0.428971 3 O px - 16 0.292438 1 Zn px 13 -0.251458 1 Zn px - 37 0.184542 2 O s 51 -0.184542 3 O s - 10 0.132225 1 Zn px 50 0.093204 2 O d 2 + 4 0.553397 1 Zn s 3 -0.248791 1 Zn s + 35 -0.235033 2 O px 49 0.235031 3 O px + 64 -0.235042 4 O py 78 0.235036 5 O py + 93 -0.184191 6 O pz 107 0.184078 7 O pz + 38 -0.131519 2 O px 52 0.131518 3 O px - Vector 28 Occ=0.000000D+00 E=-6.820862D+00 - MO Center= -2.2D-10, 8.9D-12, -1.5D-09, r^2= 2.9D+00 + Vector 28 Occ=1.000000D+00 E=-4.394036D-01 + MO Center= -1.1D-06, 2.1D-04, -3.2D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.387074 1 Zn d 0 38 0.365861 2 O s - 52 0.365861 3 O s 66 -0.366343 4 O s - 80 -0.366343 5 O s 40 -0.322533 2 O px - 54 0.322533 3 O px 70 -0.323938 4 O pz - 84 0.323938 5 O pz 31 -0.220329 1 Zn d 2 + 63 0.379570 4 O px 77 0.379506 5 O px + 35 -0.248101 2 O px 49 -0.248101 3 O px + 66 0.243674 4 O px 80 0.243630 5 O px + 12 0.179067 1 Zn px 38 -0.147526 2 O px + 52 -0.147526 3 O px 9 -0.080808 1 Zn px - Vector 29 Occ=0.000000D+00 E=-6.766584D+00 - MO Center= 3.4D-13, 5.2D-09, 5.7D-12, r^2= 3.2D+00 + Vector 29 Occ=1.000000D+00 E=-4.394022D-01 + MO Center= 7.0D-05, -3.3D-06, -3.2D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.504888 6 O s 108 -0.504888 7 O s - 97 -0.420884 6 O py 111 -0.420884 7 O py - 17 0.354972 1 Zn py 14 -0.262018 1 Zn py - 93 0.184207 6 O s 107 -0.184207 7 O s - 11 0.131919 1 Zn py 106 -0.085158 6 O d 2 + 36 0.379520 2 O py 50 0.379499 3 O py + 64 -0.248135 4 O py 78 -0.248136 5 O py + 39 0.243641 2 O py 53 0.243627 3 O py + 13 0.179078 1 Zn py 67 -0.147548 4 O py + 81 -0.147548 5 O py 10 -0.080815 1 Zn py - Vector 30 Occ=0.000000D+00 E=-6.681175D+00 - MO Center= -8.5D-12, -5.6D-09, -4.1D-11, r^2= 3.2D+00 + Vector 30 Occ=1.000000D+00 E=-4.348979D-01 + MO Center= -5.7D-05, -1.7D-04, 6.9D-08, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.490561 1 Zn s 94 -0.461546 6 O s - 108 -0.461546 7 O s 4 -0.435112 1 Zn s - 97 0.391244 6 O py 111 -0.391244 7 O py - 2 -0.358541 1 Zn s 31 -0.294993 1 Zn d 2 - 93 -0.171211 6 O s 107 -0.171211 7 O s + 36 0.324147 2 O py 50 -0.324167 3 O py + 63 0.324173 4 O px 77 -0.324234 5 O px + 15 -0.237452 1 Zn d -2 39 0.224159 2 O py + 53 -0.224172 3 O py 66 0.224175 4 O px + 80 -0.224213 5 O px 20 -0.061422 1 Zn d -2 - Vector 31 Occ=0.000000D+00 E=-6.322695D+00 - MO Center= 5.9D-11, 7.1D-10, 5.8D-10, r^2= 2.1D+00 + Vector 31 Occ=1.000000D+00 E=-4.026416D-01 + MO Center= 2.7D-05, 8.1D-05, 7.7D-08, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.062144 1 Zn s 4 -1.855690 1 Zn s - 2 -1.492755 1 Zn s 5 0.242672 1 Zn s - 1 -0.233773 1 Zn s 94 0.221215 6 O s - 108 0.221215 7 O s 97 -0.198730 6 O py - 111 0.198730 7 O py 38 0.174483 2 O s + 36 0.356223 2 O py 50 -0.356213 3 O py + 63 -0.356192 4 O px 77 0.356162 5 O px + 39 0.227135 2 O py 53 -0.227128 3 O py + 66 -0.227112 4 O px 80 0.227091 5 O px - Vector 32 Occ=0.000000D+00 E=-5.882139D+00 - MO Center= 1.3D-10, -4.2D-10, 1.1D-09, r^2= 2.9D+00 + Vector 32 Occ=1.000000D+00 E=-3.977648D-01 + MO Center= -4.0D-05, 1.0D-05, -5.6D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.244513 1 Zn py 14 -0.696305 1 Zn py - 69 0.329880 4 O py 83 0.329880 5 O py - 11 0.321120 1 Zn py 41 0.316653 2 O py - 55 0.316653 3 O py 95 -0.284652 6 O s - 109 0.284652 7 O s 100 0.175945 6 O py + 64 0.368836 4 O py 78 0.368832 5 O py + 36 0.300074 2 O py 50 0.300091 3 O py + 67 0.241100 4 O py 81 0.241097 5 O py + 39 0.205107 2 O py 53 0.205118 3 O py + 13 -0.124144 1 Zn py 10 0.070421 1 Zn py - Vector 33 Occ=0.000000D+00 E=-5.850340D+00 - MO Center= -4.3D-11, 8.4D-11, 2.7D-09, r^2= 3.0D+00 + Vector 33 Occ=1.000000D+00 E=-3.977639D-01 + MO Center= 3.4D-06, -1.2D-04, -5.6D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.317817 1 Zn px 13 -0.692830 1 Zn px - 68 0.452458 4 O px 82 0.452458 5 O px - 39 -0.336278 2 O s 53 0.336278 3 O s - 10 0.315198 1 Zn px 43 0.190630 2 O px - 57 0.190630 3 O px 40 0.130639 2 O px + 35 0.368856 2 O px 49 0.368855 3 O px + 63 0.300023 4 O px 77 0.300074 5 O px + 38 0.241112 2 O px 52 0.241111 3 O px + 66 0.205074 4 O px 80 0.205107 5 O px + 12 -0.124163 1 Zn px 9 0.070429 1 Zn px - Vector 34 Occ=0.000000D+00 E=-5.848880D+00 - MO Center= 3.3D-10, 9.3D-11, -3.5D-10, r^2= 2.9D+00 + Vector 34 Occ=1.000000D+00 E=-3.948119D-01 + MO Center= 5.9D-07, 1.8D-06, 5.6D-04, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.337429 1 Zn pz 15 -0.705250 1 Zn pz - 42 0.443083 2 O pz 56 0.443083 3 O pz - 67 0.339067 4 O s 81 -0.339067 5 O s - 12 0.322273 1 Zn pz 73 0.192121 4 O pz - 87 0.192121 5 O pz 70 0.132988 4 O pz + 93 0.386532 6 O pz 107 0.386361 7 O pz + 96 0.259309 6 O pz 110 0.259187 7 O pz + 14 -0.256528 1 Zn pz 11 0.110075 1 Zn pz + 37 -0.110512 2 O pz 51 -0.110512 3 O pz + 65 -0.110517 4 O pz 79 -0.110516 5 O pz - Vector 35 Occ=0.000000D+00 E=-5.751425D+00 - MO Center= 4.4D-12, 1.8D-12, 8.3D-10, r^2= 3.9D+00 + Vector 35 Occ=1.000000D+00 E=-3.498576D-01 + MO Center= -6.5D-06, -2.0D-05, 5.9D-08, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.646377 4 O px 82 -0.646377 5 O px - 42 0.248202 2 O pz 56 -0.248202 3 O pz - 77 -0.146384 4 O d 1 91 -0.146384 5 O d 1 - 49 0.059034 2 O d 1 63 0.059034 3 O d 1 - 30 -0.040547 1 Zn d 1 35 0.038973 1 Zn d 1 + 35 0.332742 2 O px 49 -0.332744 3 O px + 64 -0.332741 4 O py 78 0.332747 5 O py + 19 0.329507 1 Zn d 2 38 0.230980 2 O px + 52 -0.230981 3 O px 67 -0.230978 4 O py + 81 0.230983 5 O py 24 0.077775 1 Zn d 2 - Vector 36 Occ=0.000000D+00 E=-5.751260D+00 - MO Center= 3.9D-13, -5.6D-13, 2.0D-06, r^2= 3.9D+00 + Vector 36 Occ=1.000000D+00 E=-3.228718D-01 + MO Center= 1.4D-09, 3.1D-05, -5.0D-04, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.694453 4 O py 83 -0.694454 5 O py - 75 0.155882 4 O d -1 89 0.155882 5 O d -1 - 28 0.072128 1 Zn d -1 33 -0.066430 1 Zn d -1 + 65 0.313549 4 O pz 79 -0.313539 5 O pz + 92 0.292890 6 O py 106 -0.293053 7 O py + 68 0.260389 4 O pz 82 -0.260381 5 O pz + 95 0.251815 6 O py 109 -0.251938 7 O py + 16 -0.152965 1 Zn d -1 - Vector 37 Occ=0.000000D+00 E=-5.751121D+00 - MO Center= 8.2D-09, -1.0D-12, -2.0D-06, r^2= 3.9D+00 + Vector 37 Occ=1.000000D+00 E=-3.228700D-01 + MO Center= 1.0D-05, 4.1D-09, -5.1D-04, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.486123 2 O py 55 0.486123 3 O py - 69 -0.486665 4 O py 83 -0.486664 5 O py - 46 -0.112443 2 O d -2 60 0.112443 3 O d -2 - 75 -0.112851 4 O d -1 89 0.112851 5 O d -1 - 17 0.032152 1 Zn py + 37 0.313540 2 O pz 51 -0.313537 3 O pz + 91 0.292896 6 O px 105 -0.293059 7 O px + 40 0.260383 2 O pz 54 -0.260380 3 O pz + 94 0.251819 6 O px 108 -0.251943 7 O px + 18 0.152964 1 Zn d 1 - Vector 38 Occ=0.000000D+00 E=-5.746418D+00 - MO Center= -8.2D-09, -3.7D-13, 1.8D-12, r^2= 3.9D+00 + Vector 38 Occ=1.000000D+00 E=-2.977355D-01 + MO Center= -5.4D-06, -1.6D-05, -7.3D-07, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.694511 2 O py 55 -0.694511 3 O py - 46 -0.155645 2 O d -2 60 -0.155645 3 O d -2 - 27 -0.071993 1 Zn d -2 32 0.066515 1 Zn d -2 + 37 0.326243 2 O pz 51 0.326245 3 O pz + 65 -0.326261 4 O pz 79 -0.326266 5 O pz + 40 0.252208 2 O pz 54 0.252209 3 O pz + 68 -0.252221 4 O pz 82 -0.252225 5 O pz - Vector 39 Occ=0.000000D+00 E=-5.745024D+00 - MO Center= 2.3D-10, 1.8D-12, 3.0D-10, r^2= 3.9D+00 + Vector 39 Occ=0.000000D+00 E=-2.853265D-01 + MO Center= -4.6D-07, -1.4D-06, -3.0D-04, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.648754 2 O pz 56 -0.648754 3 O pz - 68 -0.254181 4 O px 82 0.254181 5 O px - 49 0.144042 2 O d 1 63 0.144042 3 O d 1 - 30 0.091510 1 Zn d 1 35 -0.088506 1 Zn d 1 - 77 0.053613 4 O d 1 91 0.053613 5 O d 1 + 93 0.387281 6 O pz 107 -0.387334 7 O pz + 17 0.334291 1 Zn d 0 96 0.290263 6 O pz + 110 -0.290295 7 O pz 35 -0.170149 2 O px + 49 0.170150 3 O px 64 -0.170140 4 O py + 78 0.170141 5 O py 38 -0.119435 2 O px - Vector 40 Occ=0.000000D+00 E=-5.676610D+00 - MO Center= -2.3D-11, 1.2D-09, -3.7D-09, r^2= 3.4D+00 + Vector 40 Occ=0.000000D+00 E=-2.614006D-01 + MO Center= -4.4D-09, -1.3D-06, -1.8D-04, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.003763 1 Zn px 13 -0.542535 1 Zn px - 68 -0.498655 4 O px 82 -0.498655 5 O px - 96 0.303007 6 O px 110 0.303007 7 O px - 10 0.247229 1 Zn px 39 -0.211637 2 O s - 53 0.211637 3 O s 43 0.120681 2 O px + 92 0.442561 6 O py 106 0.442619 7 O py + 95 0.352521 6 O py 109 0.352544 7 O py + 64 0.100088 4 O py 78 0.100090 5 O py + 67 0.078237 4 O py 81 0.078239 5 O py + 13 0.059259 1 Zn py 61 -0.026254 4 O s - Vector 41 Occ=0.000000D+00 E=-5.675070D+00 - MO Center= -5.5D-10, 1.2D-09, -1.7D-10, r^2= 3.5D+00 + Vector 41 Occ=0.000000D+00 E=-2.614002D-01 + MO Center= -4.3D-07, -1.3D-08, -1.8D-04, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.978515 1 Zn pz 15 -0.530642 1 Zn pz - 42 -0.506433 2 O pz 56 -0.506433 3 O pz - 98 0.300942 6 O pz 112 0.300942 7 O pz - 12 0.242881 1 Zn pz 67 0.204185 4 O s - 81 -0.204185 5 O s 49 -0.117568 2 O d 1 + 91 0.442561 6 O px 105 0.442619 7 O px + 94 0.352521 6 O px 108 0.352544 7 O px + 35 0.100091 2 O px 49 0.100091 3 O px + 38 0.078239 2 O px 52 0.078240 3 O px + 12 0.059257 1 Zn px 33 -0.026254 2 O s - Vector 42 Occ=0.000000D+00 E=-5.622610D+00 - MO Center= -1.7D-10, -2.9D-10, -1.1D-09, r^2= 3.1D+00 + Vector 42 Occ=0.000000D+00 E=-2.572188D-01 + MO Center= 4.9D-06, 1.5D-05, -5.1D-04, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.172472 1 Zn py 14 -0.676497 1 Zn py - 41 -0.376542 2 O py 55 -0.376542 3 O py - 69 -0.364191 4 O py 83 -0.364191 5 O py - 11 0.312531 1 Zn py 95 -0.184816 6 O s - 109 0.184816 7 O s 94 -0.165006 6 O s + 37 0.291846 2 O pz 51 0.291844 3 O pz + 65 0.291825 4 O pz 79 0.291819 5 O pz + 40 0.225800 2 O pz 54 0.225799 3 O pz + 68 0.225783 4 O pz 82 0.225779 5 O pz + 93 0.208887 6 O pz 107 0.209155 7 O pz - Vector 43 Occ=0.000000D+00 E=-5.582553D+00 - MO Center= 2.1D-13, 8.1D-09, -2.5D-12, r^2= 4.3D+00 + Vector 43 Occ=0.000000D+00 E=-2.347574D-01 + MO Center= 1.6D-09, -3.1D-05, 6.9D-04, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.696976 6 O pz 112 -0.696976 7 O pz - 103 -0.144931 6 O d -1 117 -0.144931 7 O d -1 - 33 0.072548 1 Zn d -1 28 -0.051812 1 Zn d -1 - 101 -0.026020 6 O pz 115 0.026020 7 O pz + 92 -0.342121 6 O py 106 0.341918 7 O py + 65 0.328793 4 O pz 79 -0.328803 5 O pz + 95 -0.258960 6 O py 109 0.258792 7 O py + 68 0.241624 4 O pz 82 -0.241632 5 O pz - Vector 44 Occ=0.000000D+00 E=-5.582472D+00 - MO Center= -6.2D-13, 8.1D-09, 1.6D-12, r^2= 4.3D+00 + Vector 44 Occ=0.000000D+00 E=-2.347556D-01 + MO Center= -1.0D-05, 4.7D-09, 6.9D-04, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 0.696977 6 O px 110 -0.696977 7 O px - 102 -0.144922 6 O d -2 116 -0.144922 7 O d -2 - 32 0.072546 1 Zn d -2 27 -0.051875 1 Zn d -2 - 99 -0.026018 6 O px 113 0.026018 7 O px + 91 -0.342116 6 O px 105 0.341914 7 O px + 37 0.328801 2 O pz 51 -0.328804 3 O pz + 94 -0.258956 6 O px 108 0.258787 7 O px + 40 0.241631 2 O pz 54 -0.241634 3 O pz - Vector 45 Occ=0.000000D+00 E=-5.540171D+00 - MO Center= -1.7D-11, -9.5D-09, -1.1D-10, r^2= 3.9D+00 + Vector 45 Occ=0.000000D+00 E= 4.690114D-02 + MO Center= 3.3D-07, 1.0D-06, 8.2D-06, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.784649 1 Zn pz 98 -0.611994 6 O pz - 112 -0.611994 7 O pz 15 -0.441815 1 Zn pz - 12 0.203374 1 Zn pz 42 -0.160557 2 O pz - 56 -0.160557 3 O pz 103 0.130302 6 O d -1 - 117 -0.130302 7 O d -1 66 0.127570 4 O s + 5 1.434441 1 Zn s 34 -0.299016 2 O s + 48 -0.299016 3 O s 62 -0.299015 4 O s + 76 -0.299015 5 O s 90 -0.274148 6 O s + 104 -0.274142 7 O s 3 -0.262397 1 Zn s + 4 0.179865 1 Zn s 96 0.132656 6 O pz - Vector 46 Occ=0.000000D+00 E=-5.539740D+00 - MO Center= -1.4D-11, -9.4D-09, -1.1D-10, r^2= 3.9D+00 + Vector 46 Occ=0.000000D+00 E= 1.262007D-01 + MO Center= 2.1D-07, 6.4D-07, 8.7D-06, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.791394 1 Zn px 96 -0.611592 6 O px - 110 -0.611592 7 O px 13 -0.444135 1 Zn px - 10 0.203539 1 Zn px 68 -0.158632 4 O px - 82 -0.158632 5 O px 102 0.130210 6 O d -2 - 116 -0.130210 7 O d -2 38 -0.127092 2 O s + 4 2.252783 1 Zn s 5 -1.660508 1 Zn s + 3 -0.502932 1 Zn s 38 0.183807 2 O px + 52 -0.183807 3 O px 67 0.183806 4 O py + 81 -0.183806 5 O py 35 0.182032 2 O px + 49 -0.182032 3 O px 64 0.182032 4 O py - Vector 47 Occ=0.000000D+00 E=-4.942866D+00 - MO Center= -3.2D-13, -2.6D-12, 2.0D-06, r^2= 4.9D+00 + Vector 47 Occ=0.000000D+00 E= 2.366314D-01 + MO Center= 4.6D-08, 1.4D-07, -4.0D-05, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.585734 4 O s 80 -0.585735 5 O s - 70 -0.506382 4 O pz 84 -0.506382 5 O pz - 65 0.189304 4 O s 79 -0.189305 5 O s - 76 -0.166505 4 O d 0 90 0.166505 5 O d 0 - 67 -0.136984 4 O s 81 0.136984 5 O s + 14 1.437283 1 Zn pz 96 0.334600 6 O pz + 110 0.334627 7 O pz 11 -0.304860 1 Zn pz + 90 -0.259788 6 O s 104 0.259795 7 O s + 89 -0.226406 6 O s 103 0.226406 7 O s + 93 0.218563 6 O pz 107 0.218577 7 O pz - Vector 48 Occ=0.000000D+00 E=-4.942608D+00 - MO Center= 9.6D-10, -2.2D-12, -1.9D-06, r^2= 4.9D+00 + Vector 48 Occ=0.000000D+00 E= 2.647146D-01 + MO Center= 8.9D-08, -1.6D-06, 2.0D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.575980 4 O s 80 0.575979 5 O s - 70 -0.507617 4 O pz 84 0.507617 5 O pz - 67 -0.186394 4 O s 81 -0.186394 5 O s - 65 0.184887 4 O s 79 0.184887 5 O s - 34 0.161773 1 Zn d 0 76 -0.160468 4 O d 0 + 13 1.549219 1 Zn py 67 0.369949 4 O py + 81 0.369950 5 O py 62 -0.343312 4 O s + 76 0.343313 5 O s 10 -0.306195 1 Zn py + 61 -0.238542 4 O s 75 0.238542 5 O s + 64 0.210944 4 O py 78 0.210945 5 O py - Vector 49 Occ=0.000000D+00 E=-4.939333D+00 - MO Center= 1.3D-07, -2.5D-12, -2.5D-12, r^2= 4.9D+00 + Vector 49 Occ=0.000000D+00 E= 2.647155D-01 + MO Center= -5.5D-07, 2.7D-07, 2.0D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.585448 2 O s 52 -0.585448 3 O s - 40 0.506638 2 O px 54 0.506638 3 O px - 37 0.189233 2 O s 51 -0.189233 3 O s - 50 -0.144116 2 O d 2 64 0.144116 3 O d 2 - 39 -0.136660 2 O s 53 0.136660 3 O s + 12 1.549220 1 Zn px 38 0.369951 2 O px + 52 0.369951 3 O px 34 -0.343314 2 O s + 48 0.343315 3 O s 9 -0.306195 1 Zn px + 33 -0.238541 2 O s 47 0.238541 3 O s + 35 0.210945 2 O px 49 0.210945 3 O px - Vector 50 Occ=0.000000D+00 E=-4.938858D+00 - MO Center= -1.4D-07, -2.0D-12, -3.2D-09, r^2= 4.9D+00 + Vector 50 Occ=0.000000D+00 E= 7.068462D-01 + MO Center= 1.4D-06, 4.2D-06, -7.7D-10, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.578214 2 O s 52 0.578214 3 O s - 40 0.507798 2 O px 54 -0.507798 3 O px - 39 -0.198586 2 O s 53 -0.198586 3 O s - 37 0.185050 2 O s 51 0.185050 3 O s - 36 0.152634 1 Zn d 2 50 -0.138854 2 O d 2 + 36 0.446819 2 O py 50 -0.446818 3 O py + 63 0.446823 4 O px 77 -0.446821 5 O px + 39 -0.442134 2 O py 53 0.442133 3 O py + 66 -0.442140 4 O px 80 0.442137 5 O px + 15 0.208062 1 Zn d -2 20 -0.178293 1 Zn d -2 - Vector 51 Occ=0.000000D+00 E=-4.851984D+00 - MO Center= -1.1D-13, 2.8D-07, -2.2D-12, r^2= 5.4D+00 + Vector 51 Occ=0.000000D+00 E= 7.482868D-01 + MO Center= 5.8D-11, 3.8D-06, -3.9D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.589847 6 O s 108 0.589847 7 O s - 97 0.516224 6 O py 111 -0.516224 7 O py - 95 -0.190984 6 O s 109 -0.190984 7 O s - 93 0.188180 6 O s 107 0.188180 7 O s - 36 -0.146610 1 Zn d 2 106 0.130336 6 O d 2 + 92 0.479102 6 O py 106 -0.479101 7 O py + 95 -0.450783 6 O py 109 0.450788 7 O py + 65 0.444177 4 O pz 79 -0.444176 5 O pz + 68 -0.407545 4 O pz 82 0.407543 5 O pz + 16 0.215257 1 Zn d -1 21 -0.207232 1 Zn d -1 - Vector 52 Occ=0.000000D+00 E=-4.850217D+00 - MO Center= -3.0D-13, -2.8D-07, -2.4D-12, r^2= 5.4D+00 + Vector 52 Occ=0.000000D+00 E= 7.482883D-01 + MO Center= 1.2D-06, 1.7D-10, -4.0D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.574600 6 O s 108 -0.574600 7 O s - 97 0.516791 6 O py 111 0.516791 7 O py - 93 0.186845 6 O s 107 -0.186845 7 O s - 106 0.131391 6 O d 2 120 -0.131391 7 O d 2 - 95 -0.120323 6 O s 109 0.120323 7 O s + 91 0.479104 6 O px 105 -0.479103 7 O px + 94 -0.450785 6 O px 108 0.450791 7 O px + 37 0.444175 2 O pz 51 -0.444174 3 O pz + 40 -0.407541 2 O pz 54 0.407540 3 O pz + 18 -0.215257 1 Zn d 1 23 0.207233 1 Zn d 1 - Vector 53 Occ=0.000000D+00 E=-3.719207D+00 - MO Center= 2.2D-10, 3.4D-09, 2.3D-09, r^2= 3.8D+00 + Vector 53 Occ=0.000000D+00 E= 8.155257D-01 + MO Center= 3.0D-06, 9.1D-06, 1.8D-03, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.971055 6 O s 109 0.971055 7 O s - 94 -0.784744 6 O s 108 -0.784744 7 O s - 100 -0.591560 6 O py 114 0.591560 7 O py - 67 -0.568700 4 O s 81 -0.568700 5 O s - 31 0.540498 1 Zn d 2 39 -0.480012 2 O s + 89 0.868207 6 O s 103 0.867462 7 O s + 90 -0.857889 6 O s 104 -0.857092 7 O s + 33 -0.390778 2 O s 47 -0.390775 3 O s + 61 -0.390833 4 O s 75 -0.390825 5 O s + 34 0.374856 2 O s 48 0.374853 3 O s - Vector 54 Occ=0.000000D+00 E=-3.693897D+00 - MO Center= 5.7D-10, 6.7D-11, 2.6D-09, r^2= 3.7D+00 + Vector 54 Occ=0.000000D+00 E= 8.250095D-01 + MO Center= -4.0D-08, -1.2D-07, -1.7D-03, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.969421 2 O s 53 0.969421 3 O s - 67 -0.935399 4 O s 81 -0.935399 5 O s - 38 -0.739951 2 O s 52 -0.739951 3 O s - 66 0.711269 4 O s 80 0.711269 5 O s - 29 0.590199 1 Zn d 0 43 -0.557050 2 O px + 90 -0.934717 6 O s 104 0.935464 7 O s + 89 0.869559 6 O s 103 -0.870314 7 O s + 93 0.452447 6 O pz 107 0.452634 7 O pz + 96 -0.412885 6 O pz 110 -0.413079 7 O pz + 14 0.252265 1 Zn pz 88 0.164941 6 O s - Vector 55 Occ=0.000000D+00 E=-3.671940D+00 - MO Center= 1.0D-11, 4.8D-11, -4.1D-09, r^2= 3.7D+00 + Vector 55 Occ=0.000000D+00 E= 8.374743D-01 + MO Center= 2.4D-05, 7.3D-05, 6.6D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 1.762375 4 O s 81 -1.762375 5 O s - 18 1.741006 1 Zn pz 66 -1.050091 4 O s - 80 1.050091 5 O s 73 1.000709 4 O pz - 87 1.000709 5 O pz 70 -0.318765 4 O pz - 84 -0.318765 5 O pz 15 -0.305775 1 Zn pz + 33 0.707835 2 O s 47 0.707823 3 O s + 61 -0.707823 4 O s 75 -0.707787 5 O s + 34 -0.694185 2 O s 48 -0.694171 3 O s + 62 0.694177 4 O s 76 0.694136 5 O s + 38 -0.259816 2 O px 52 0.259810 3 O px - Vector 56 Occ=0.000000D+00 E=-3.669018D+00 - MO Center= -6.6D-10, 5.1D-11, 5.9D-11, r^2= 3.7D+00 + Vector 56 Occ=0.000000D+00 E= 8.538192D-01 + MO Center= -5.7D-08, -7.6D-05, -1.4D-07, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -1.760871 2 O s 53 1.760871 3 O s - 16 1.737006 1 Zn px 38 1.049913 2 O s - 52 -1.049913 3 O s 43 0.999909 2 O px - 57 0.999909 3 O px 40 -0.318701 2 O px - 54 -0.318701 3 O px 13 -0.304166 1 Zn px + 62 0.919870 4 O s 76 -0.919903 5 O s + 61 -0.826514 4 O s 75 0.826549 5 O s + 64 -0.469991 4 O py 78 -0.470001 5 O py + 67 0.430887 4 O py 81 0.430897 5 O py + 13 -0.295712 1 Zn py 60 -0.155335 4 O s - Vector 57 Occ=0.000000D+00 E=-3.637231D+00 - MO Center= 6.8D-12, -3.0D-09, 5.1D-11, r^2= 3.9D+00 + Vector 57 Occ=0.000000D+00 E= 8.538223D-01 + MO Center= -2.5D-05, -1.7D-07, -1.2D-07, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 -1.530050 6 O s 109 1.530050 7 O s - 17 1.411805 1 Zn py 94 0.985895 6 O s - 108 -0.985895 7 O s 100 0.899859 6 O py - 114 0.899859 7 O py 14 -0.327212 1 Zn py - 97 -0.323781 6 O py 111 -0.323781 7 O py + 34 0.919883 2 O s 48 -0.919894 3 O s + 33 -0.826526 2 O s 47 0.826538 3 O s + 35 -0.469994 2 O px 49 -0.469997 3 O px + 38 0.430887 2 O px 52 0.430891 3 O px + 12 -0.295719 1 Zn px 32 -0.155338 2 O s - Vector 58 Occ=0.000000D+00 E=-3.415281D+00 - MO Center= -1.2D-10, -3.1D-10, -6.8D-10, r^2= 4.0D+00 + Vector 58 Occ=0.000000D+00 E= 9.111853D-01 + MO Center= -1.7D-07, 2.5D-06, 1.6D-07, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.464232 1 Zn s 3 -1.579662 1 Zn s - 39 -1.074436 2 O s 53 -1.074436 3 O s - 67 -1.064217 4 O s 81 -1.064217 5 O s - 2 0.946548 1 Zn s 95 -0.925008 6 O s - 109 -0.925008 7 O s 38 0.655006 2 O s + 66 0.656285 4 O px 80 0.656283 5 O px + 63 -0.542515 4 O px 77 -0.542514 5 O px + 94 -0.402029 6 O px 108 -0.402031 7 O px + 91 0.384319 6 O px 105 0.384317 7 O px + 12 -0.245275 1 Zn px 38 -0.104900 2 O px - Vector 59 Occ=0.000000D+00 E=-3.258855D+00 - MO Center= 7.2D-13, 1.4D-10, 1.8D-10, r^2= 4.9D+00 + Vector 59 Occ=0.000000D+00 E= 9.111873D-01 + MO Center= 8.3D-07, -5.3D-07, 1.4D-07, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.097707 1 Zn d -1 28 -0.430399 1 Zn d -1 - 69 0.165291 4 O py 83 -0.165291 5 O py - 98 -0.153930 6 O pz 112 0.153930 7 O pz - 23 0.082032 1 Zn d -1 75 -0.081099 4 O d -1 - 89 -0.081099 5 O d -1 103 -0.072787 6 O d -1 + 39 0.656268 2 O py 53 0.656267 3 O py + 36 -0.542504 2 O py 50 -0.542504 3 O py + 95 -0.402051 6 O py 109 -0.402053 7 O py + 92 0.384337 6 O py 106 0.384335 7 O py + 13 -0.245248 1 Zn py 67 -0.104888 4 O py - Vector 60 Occ=0.000000D+00 E=-3.258109D+00 - MO Center= 2.7D-11, 1.5D-10, 5.3D-12, r^2= 4.9D+00 + Vector 60 Occ=0.000000D+00 E= 9.531712D-01 + MO Center= -1.7D-07, 3.0D-06, 2.0D-06, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.098531 1 Zn d -2 27 -0.430383 1 Zn d -2 - 41 -0.164657 2 O py 55 0.164657 3 O py - 96 -0.154217 6 O px 110 0.154217 7 O px - 22 0.081732 1 Zn d -2 46 -0.080441 2 O d -2 - 60 -0.080441 3 O d -2 102 -0.072983 6 O d -2 + 12 0.874891 1 Zn px 94 -0.682195 6 O px + 108 -0.682196 7 O px 91 0.554319 6 O px + 105 0.554315 7 O px 66 -0.494965 4 O px + 80 -0.494962 5 O px 63 0.351448 4 O px + 77 0.351446 5 O px 38 0.285485 2 O px - Vector 61 Occ=0.000000D+00 E=-3.226078D+00 - MO Center= 2.8D-11, 3.1D-12, 2.0D-10, r^2= 4.9D+00 + Vector 61 Occ=0.000000D+00 E= 9.531719D-01 + MO Center= 9.8D-07, -5.3D-07, 2.0D-06, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.047938 1 Zn d 1 30 -0.427246 1 Zn d 1 - 68 -0.173552 4 O px 82 0.173552 5 O px - 42 0.172540 2 O pz 56 -0.172540 3 O pz - 77 -0.088275 4 O d 1 91 -0.088275 5 O d 1 - 49 -0.087323 2 O d 1 63 -0.087323 3 O d 1 + 13 0.874900 1 Zn py 95 -0.682182 6 O py + 109 -0.682183 7 O py 92 0.554306 6 O py + 106 0.554303 7 O py 39 -0.494986 2 O py + 53 -0.494985 3 O py 36 0.351466 2 O py + 50 0.351465 3 O py 67 0.285487 4 O py - Vector 62 Occ=0.000000D+00 E=-2.784436D+00 - MO Center= 5.6D-11, -1.1D-11, 4.1D-10, r^2= 4.9D+00 + Vector 62 Occ=0.000000D+00 E= 9.579148D-01 + MO Center= 1.1D-06, 3.3D-06, -4.8D-06, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 -0.510990 4 O py 86 -0.510990 5 O py - 44 0.508152 2 O py 58 0.508152 3 O py - 41 -0.312453 2 O py 55 -0.312453 3 O py - 69 0.313849 4 O py 83 0.313849 5 O py - 75 -0.249624 4 O d -1 89 0.249624 5 O d -1 + 40 0.536155 2 O pz 54 0.536154 3 O pz + 68 -0.536227 4 O pz 82 -0.536224 5 O pz + 37 -0.480994 2 O pz 51 -0.480993 3 O pz + 65 0.481048 4 O pz 79 0.481047 5 O pz - Vector 63 Occ=0.000000D+00 E=-2.726690D+00 - MO Center= 2.8D-12, 4.0D-10, 6.1D-10, r^2= 5.1D+00 + Vector 63 Occ=0.000000D+00 E= 9.836133D-01 + MO Center= 1.8D-06, 5.6D-06, -2.4D-06, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.562352 4 O px 85 0.562352 5 O px - 99 -0.453565 6 O px 113 -0.453565 7 O px - 68 -0.333940 4 O px 82 -0.333940 5 O px - 96 0.281636 6 O px 110 0.281636 7 O px - 77 -0.272554 4 O d 1 91 0.272554 5 O d 1 + 14 0.863474 1 Zn pz 40 -0.602691 2 O pz + 54 -0.602690 3 O pz 68 -0.602630 4 O pz + 82 -0.602626 5 O pz 37 0.466575 2 O pz + 51 0.466574 3 O pz 65 0.466519 4 O pz + 79 0.466517 5 O pz 96 0.283775 6 O pz - Vector 64 Occ=0.000000D+00 E=-2.724698D+00 - MO Center= 8.2D-11, 4.0D-10, 2.1D-11, r^2= 5.1D+00 + Vector 64 Occ=0.000000D+00 E= 1.008931D+00 + MO Center= -7.4D-07, -2.2D-06, -4.2D-05, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.561324 2 O pz 59 0.561324 3 O pz - 101 -0.455032 6 O pz 115 -0.455032 7 O pz - 42 -0.333365 2 O pz 56 -0.333365 3 O pz - 98 0.282290 6 O pz 112 0.282290 7 O pz - 49 0.271536 2 O d 1 63 -0.271536 3 O d 1 + 4 1.117269 1 Zn s 5 -0.754506 1 Zn s + 96 0.698107 6 O pz 110 -0.698092 7 O pz + 93 -0.545520 6 O pz 107 0.545534 7 O pz + 33 -0.363338 2 O s 47 -0.363338 3 O s + 61 -0.363329 4 O s 75 -0.363331 5 O s - Vector 65 Occ=0.000000D+00 E=-2.531739D+00 - MO Center= -7.2D-11, 3.1D-12, -4.8D-10, r^2= 4.9D+00 + Vector 65 Occ=0.000000D+00 E= 1.035890D+00 + MO Center= -7.5D-07, -2.3D-06, 1.2D-05, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.491949 4 O px 85 -0.491949 5 O px - 45 0.488931 2 O pz 59 -0.488931 3 O pz - 77 -0.323435 4 O d 1 91 -0.323435 5 O d 1 - 49 0.321039 2 O d 1 63 0.321039 3 O d 1 - 42 -0.310900 2 O pz 56 0.310900 3 O pz + 4 0.839184 1 Zn s 5 -0.613653 1 Zn s + 38 0.526931 2 O px 52 -0.526931 3 O px + 67 0.526948 4 O py 81 -0.526948 5 O py + 90 0.465377 6 O s 104 0.465339 7 O s + 89 -0.455723 6 O s 103 -0.455695 7 O s - Vector 66 Occ=0.000000D+00 E=-2.506422D+00 - MO Center= 7.7D-13, -1.1D-10, -7.2D-11, r^2= 5.0D+00 + Vector 66 Occ=0.000000D+00 E= 1.046932D+00 + MO Center= -3.1D-06, -9.3D-06, 5.0D-09, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 0.565234 4 O py 86 -0.565234 5 O py - 101 0.424212 6 O pz 115 -0.424212 7 O pz - 75 0.351377 4 O d -1 89 0.351377 5 O d -1 - 69 -0.335202 4 O py 83 0.335202 5 O py - 98 -0.281633 6 O pz 112 0.281633 7 O pz + 39 0.600064 2 O py 53 -0.600066 3 O py + 66 -0.600059 4 O px 80 0.600065 5 O px + 36 -0.471207 2 O py 50 0.471209 3 O py + 63 0.471202 4 O px 77 -0.471206 5 O px - Vector 67 Occ=0.000000D+00 E=-2.504300D+00 - MO Center= -8.8D-12, -1.0D-10, 5.9D-12, r^2= 5.0D+00 + Vector 67 Occ=0.000000D+00 E= 1.063306D+00 + MO Center= 4.8D-11, -1.2D-05, 3.0D-06, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.564292 2 O py 58 -0.564292 3 O py - 99 -0.426140 6 O px 113 0.426140 7 O px - 46 -0.349975 2 O d -2 60 -0.349975 3 O d -2 - 41 -0.334898 2 O py 55 0.334898 3 O py - 96 0.282191 6 O px 110 -0.282191 7 O px + 68 0.584548 4 O pz 82 -0.584555 5 O pz + 95 -0.572924 6 O py 109 0.572924 7 O py + 65 -0.491595 4 O pz 79 0.491601 5 O pz + 92 0.475274 6 O py 106 -0.475270 7 O py + 21 0.044989 1 Zn d -1 16 -0.039813 1 Zn d -1 - Vector 68 Occ=0.000000D+00 E=-2.479406D+00 - MO Center= 6.5D-11, 7.4D-11, 4.4D-10, r^2= 5.1D+00 + Vector 68 Occ=0.000000D+00 E= 1.063308D+00 + MO Center= -4.0D-06, 1.2D-10, 3.1D-06, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 2.078388 1 Zn d 2 95 1.739703 6 O s - 109 1.739703 7 O s 34 1.177906 1 Zn d 0 - 39 -0.857396 2 O s 53 -0.857396 3 O s - 67 -0.832441 4 O s 81 -0.832441 5 O s - 94 -0.509913 6 O s 108 -0.509913 7 O s + 40 0.584551 2 O pz 54 -0.584554 3 O pz + 94 -0.572922 6 O px 108 0.572922 7 O px + 37 -0.491599 2 O pz 51 0.491601 3 O pz + 91 0.475272 6 O px 105 -0.475269 7 O px + 23 -0.044991 1 Zn d 1 18 0.039815 1 Zn d 1 - Vector 69 Occ=0.000000D+00 E=-2.377453D+00 - MO Center= 1.9D-10, 3.2D-10, 9.8D-10, r^2= 5.1D+00 + Vector 69 Occ=0.000000D+00 E= 1.089293D+00 + MO Center= 4.4D-07, 1.3D-06, -1.6D-06, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 2.021746 1 Zn d 0 67 -1.494242 4 O s - 81 -1.494242 5 O s 39 1.475512 2 O s - 53 1.475512 3 O s 36 -1.136722 1 Zn d 2 - 66 0.416031 4 O s 80 0.416031 5 O s - 38 -0.411245 2 O s 52 -0.411245 3 O s + 38 0.474769 2 O px 52 -0.474768 3 O px + 67 -0.474752 4 O py 81 0.474749 5 O py + 35 -0.408707 2 O px 49 0.408707 3 O px + 64 0.408692 4 O py 78 -0.408691 5 O py + 34 -0.368184 2 O s 48 -0.368182 3 O s - Vector 70 Occ=0.000000D+00 E=-2.340154D+00 - MO Center= -5.6D-11, -4.8D-11, -3.7D-10, r^2= 5.3D+00 + Vector 70 Occ=0.000000D+00 E= 1.289427D+00 + MO Center= -2.2D-08, -6.7D-08, 7.4D-06, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.146974 1 Zn py 95 -0.812520 6 O s - 109 0.812520 7 O s 44 -0.513758 2 O py - 58 -0.513758 3 O py 72 -0.510259 4 O py - 86 -0.510259 5 O py 94 0.464308 6 O s - 108 -0.464308 7 O s 14 -0.383697 1 Zn py + 14 1.410391 1 Zn pz 90 -1.363062 6 O s + 104 1.362986 7 O s 96 1.038425 6 O pz + 110 1.038417 7 O pz 89 0.917093 6 O s + 103 -0.917049 7 O s 93 -0.513143 6 O pz + 107 -0.513159 7 O pz 88 0.146243 6 O s - Vector 71 Occ=0.000000D+00 E=-2.322118D+00 - MO Center= -2.2D-11, -1.6D-10, -2.0D-10, r^2= 5.4D+00 + Vector 71 Occ=0.000000D+00 E= 1.347325D+00 + MO Center= 1.0D-07, 1.3D-05, 3.2D-06, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.078786 1 Zn pz 67 0.805947 4 O s - 81 -0.805947 5 O s 101 -0.518857 6 O pz - 115 -0.518857 7 O pz 66 -0.443697 4 O s - 80 0.443697 5 O s 45 -0.430141 2 O pz - 59 -0.430141 3 O pz 15 -0.334262 1 Zn pz + 13 1.703603 1 Zn py 62 -1.606130 4 O s + 76 1.606104 5 O s 67 1.133328 4 O py + 81 1.133319 5 O py 61 0.994174 4 O s + 75 -0.994159 5 O s 64 -0.487785 4 O py + 78 -0.487783 5 O py 60 0.153412 4 O s - Vector 72 Occ=0.000000D+00 E=-2.321649D+00 - MO Center= -8.5D-11, -1.7D-10, -1.6D-10, r^2= 5.4D+00 + Vector 72 Occ=0.000000D+00 E= 1.347328D+00 + MO Center= 4.3D-06, 2.9D-07, 3.2D-06, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.084772 1 Zn px 39 -0.808615 2 O s - 53 0.808615 3 O s 99 -0.521786 6 O px - 113 -0.521786 7 O px 38 0.444340 2 O s - 52 -0.444340 3 O s 71 -0.430078 4 O px - 85 -0.430078 5 O px 13 -0.335750 1 Zn px + 12 1.703601 1 Zn px 34 -1.606121 2 O s + 48 1.606112 3 O s 38 1.133325 2 O px + 52 1.133322 3 O px 33 0.994169 2 O s + 47 -0.994164 3 O s 35 -0.487785 2 O px + 49 -0.487784 3 O px 32 0.153411 2 O s - Vector 73 Occ=0.000000D+00 E=-2.215424D+00 - MO Center= -4.9D-12, -1.1D-10, 1.1D-08, r^2= 4.5D+00 + Vector 73 Occ=0.000000D+00 E= 1.373311D+00 + MO Center= -4.9D-06, -1.5D-05, -4.2D-05, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 0.651076 4 O d -2 88 0.651076 5 O d -2 - 32 0.398330 1 Zn d -2 99 -0.298161 6 O px - 113 0.298161 7 O px 44 -0.225696 2 O py - 58 0.225696 3 O py 102 0.143393 6 O d -2 - 116 0.143393 7 O d -2 96 0.130928 6 O px + 4 1.733543 1 Zn s 34 -1.324619 2 O s + 48 -1.324629 3 O s 62 -1.324608 4 O s + 76 -1.324639 5 O s 90 -1.220444 6 O s + 104 -1.220522 7 O s 5 0.992526 1 Zn s + 33 0.791634 2 O s 47 0.791641 3 O s - Vector 74 Occ=0.000000D+00 E=-2.212191D+00 - MO Center= 1.5D-09, -1.1D-10, -3.8D-11, r^2= 4.5D+00 + Vector 74 Occ=0.000000D+00 E= 1.375033D+00 + MO Center= 2.0D-10, -6.5D-07, -4.3D-06, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.649901 2 O d -1 61 0.649901 3 O d -1 - 33 0.403377 1 Zn d -1 101 -0.301127 6 O pz - 115 0.301127 7 O pz 72 0.226416 4 O py - 86 -0.226416 5 O py 103 0.145664 6 O d -1 - 117 0.145664 7 O d -1 98 0.132264 6 O pz + 21 1.021451 1 Zn d -1 16 -0.615922 1 Zn d -1 + 68 -0.271526 4 O pz 82 0.271527 5 O pz + 95 -0.192300 6 O py 109 0.192302 7 O py + 65 0.169731 4 O pz 79 -0.169731 5 O pz + 92 0.124870 6 O py 106 -0.124870 7 O py - Vector 75 Occ=0.000000D+00 E=-2.175738D+00 - MO Center= -3.0D-13, -1.1D-12, -1.1D-08, r^2= 4.4D+00 + Vector 75 Occ=0.000000D+00 E= 1.375033D+00 + MO Center= -2.2D-07, 6.5D-10, -4.3D-06, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 0.707094 4 O d -2 88 -0.707094 5 O d -2 + 23 1.021451 1 Zn d 1 18 -0.615922 1 Zn d 1 + 40 0.271528 2 O pz 54 -0.271528 3 O pz + 94 0.192300 6 O px 108 -0.192302 7 O px + 37 -0.169732 2 O pz 51 0.169732 3 O pz + 91 -0.124870 6 O px 105 0.124869 7 O px - Vector 76 Occ=0.000000D+00 E=-2.174394D+00 - MO Center= -1.6D-13, -1.0D-11, 1.3D-09, r^2= 4.4D+00 + Vector 76 Occ=0.000000D+00 E= 1.380105D+00 + MO Center= -2.5D-07, -7.6D-07, 4.0D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.702916 4 O d 2 92 -0.702916 5 O d 2 - 49 0.058483 2 O d 1 63 -0.058483 3 O d 1 - 103 0.042999 6 O d -1 117 -0.042999 7 O d -1 - 101 -0.027744 6 O pz 115 -0.027744 7 O pz + 20 1.025788 1 Zn d -2 15 -0.616773 1 Zn d -2 + 39 -0.229372 2 O py 53 0.229372 3 O py + 66 -0.229370 4 O px 80 0.229371 5 O px + 36 0.134564 2 O py 50 -0.134564 3 O py + 63 0.134563 4 O px 77 -0.134563 5 O px - Vector 77 Occ=0.000000D+00 E=-2.171908D+00 - MO Center= -1.5D-09, -1.1D-12, -4.8D-12, r^2= 4.4D+00 + Vector 77 Occ=0.000000D+00 E= 1.600410D+00 + MO Center= -3.2D-07, -9.7D-07, -3.7D-07, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.707094 2 O d -1 61 -0.707094 3 O d -1 + 24 1.084364 1 Zn d 2 19 -0.509846 1 Zn d 2 + 34 -0.482412 2 O s 48 -0.482412 3 O s + 62 0.482419 4 O s 76 0.482422 5 O s + 38 0.416523 2 O px 52 -0.416524 3 O px + 67 -0.416532 4 O py 81 0.416534 5 O py - Vector 78 Occ=0.000000D+00 E=-2.170650D+00 - MO Center= 2.0D-10, -1.0D-11, -1.8D-12, r^2= 4.4D+00 + Vector 78 Occ=0.000000D+00 E= 1.619790D+00 + MO Center= -9.7D-08, -2.9D-07, -1.5D-05, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.606118 2 O d 0 62 -0.606118 3 O d 0 - 50 0.355967 2 O d 2 64 -0.355967 3 O d 2 - 77 0.059021 4 O d 1 91 -0.059021 5 O d 1 - 102 -0.042992 6 O d -2 116 0.042992 7 O d -2 - 99 0.027304 6 O px 113 0.027304 7 O px + 22 1.069820 1 Zn d 0 17 -0.521411 1 Zn d 0 + 90 -0.498471 6 O s 104 -0.498496 7 O s + 96 0.459485 6 O pz 110 -0.459506 7 O pz + 89 0.387202 6 O s 103 0.387221 7 O s + 34 0.289520 2 O s 48 0.289521 3 O s - Vector 79 Occ=0.000000D+00 E=-2.114008D+00 - MO Center= -3.1D-10, 2.9D-09, -2.1D-09, r^2= 4.7D+00 + Vector 79 Occ=0.000000D+00 E= 2.530636D+00 + MO Center= 4.4D-06, 3.1D-04, 3.1D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.640016 1 Zn d 0 39 0.472648 2 O s - 53 0.472648 3 O s 67 -0.465194 4 O s - 81 -0.465194 5 O s 104 0.406965 6 O d 0 - 118 0.406965 7 O d 0 36 -0.383965 1 Zn d 2 - 78 0.359229 4 O d 2 92 0.359229 5 O d 2 + 69 0.547807 4 O d -2 83 -0.547667 5 O d -2 + 45 0.444377 2 O d 2 59 -0.444375 3 O d 2 + 43 0.047234 2 O d 0 57 -0.047231 3 O d 0 + 34 0.035792 2 O s 48 -0.035792 3 O s + 38 -0.032370 2 O px 52 -0.032370 3 O px - Vector 80 Occ=0.000000D+00 E=-2.106234D+00 - MO Center= 6.8D-12, 4.6D-09, 5.7D-11, r^2= 4.8D+00 + Vector 80 Occ=0.000000D+00 E= 2.530637D+00 + MO Center= 1.0D-04, 1.3D-05, 3.1D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.702345 1 Zn d 1 105 0.563658 6 O d 1 - 119 0.563658 7 O d 1 45 0.360578 2 O pz - 59 -0.360578 3 O pz 71 -0.357191 4 O px - 85 0.357191 5 O px 49 0.252926 2 O d 1 - 63 0.252926 3 O d 1 77 0.252426 4 O d 1 + 41 0.547698 2 O d -2 55 -0.547652 3 O d -2 + 73 -0.444455 4 O d 2 87 0.444449 5 O d 2 + 71 0.047268 4 O d 0 85 -0.047260 5 O d 0 + 62 0.035811 4 O s 76 -0.035809 5 O s + 67 -0.032384 4 O py 81 -0.032382 5 O py - Vector 81 Occ=0.000000D+00 E=-2.034084D+00 - MO Center= 1.2D-12, -2.9D-09, 9.5D-12, r^2= 4.8D+00 + Vector 81 Occ=0.000000D+00 E= 2.533543D+00 + MO Center= -8.9D-05, -2.7D-04, 8.8D-09, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 0.607977 6 O d 0 118 -0.607977 7 O d 0 - 106 -0.350397 6 O d 2 120 0.350397 7 O d 2 - 75 -0.059913 4 O d -1 89 0.059913 5 O d -1 - 46 -0.058955 2 O d -2 60 0.058955 3 O d -2 + 41 0.499830 2 O d -2 55 0.499875 3 O d -2 + 69 -0.499812 4 O d -2 83 -0.499947 5 O d -2 + 39 -0.028351 2 O py 53 0.028351 3 O py + 66 0.028354 4 O px 80 -0.028352 5 O px - Vector 82 Occ=0.000000D+00 E=-2.033033D+00 - MO Center= -1.6D-13, -3.1D-09, -1.1D-12, r^2= 4.8D+00 + Vector 82 Occ=0.000000D+00 E= 2.540775D+00 + MO Center= -6.5D-06, 9.9D-06, 1.3D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.707107 6 O d 1 119 -0.707107 7 O d 1 + 98 0.592243 6 O d -1 112 -0.591713 7 O d -1 + 73 -0.300228 4 O d 2 87 0.300221 5 O d 2 + 41 -0.235810 2 O d -2 55 0.235816 3 O d -2 + 71 0.061902 4 O d 0 85 -0.061893 5 O d 0 + 13 -0.039912 1 Zn py 62 0.035932 4 O s - Vector 83 Occ=0.000000D+00 E=-1.946238D+00 - MO Center= 1.5D-09, 5.2D-10, 1.9D-08, r^2= 5.0D+00 + Vector 83 Occ=0.000000D+00 E= 2.540775D+00 + MO Center= 3.3D-06, -2.0D-05, 1.3D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.672559 1 Zn s 4 0.559409 1 Zn s - 3 -0.554803 1 Zn s 76 -0.536247 4 O d 0 - 90 -0.536247 5 O d 0 67 -0.352869 4 O s - 81 -0.352869 5 O s 95 -0.346481 6 O s - 109 -0.346481 7 O s 2 0.337928 1 Zn s + 100 0.592243 6 O d 1 114 -0.591713 7 O d 1 + 45 -0.300322 2 O d 2 59 0.300320 3 O d 2 + 69 0.235680 4 O d -2 83 -0.235701 5 O d -2 + 43 -0.061904 2 O d 0 57 0.061901 3 O d 0 + 12 0.039915 1 Zn px 34 -0.035938 2 O s - Vector 84 Occ=0.000000D+00 E=-1.940289D+00 - MO Center= 8.1D-10, -1.4D-09, 5.4D-09, r^2= 4.8D+00 + Vector 84 Occ=0.000000D+00 E= 2.554234D+00 + MO Center= 7.1D-07, 2.8D-05, -1.2D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.519395 1 Zn d 1 77 0.418367 4 O d 1 - 91 0.418367 5 O d 1 49 0.415237 2 O d 1 - 63 0.415237 3 O d 1 105 -0.376052 6 O d 1 - 119 -0.376052 7 O d 1 45 0.124929 2 O pz - 59 -0.124929 3 O pz 71 -0.118071 4 O px + 98 0.653101 6 O d -1 112 0.653530 7 O d -1 + 70 -0.259986 4 O d -1 84 -0.259959 5 O d -1 + 42 0.070168 2 O d -1 56 0.070166 3 O d -1 + 21 0.051817 1 Zn d -1 16 -0.027039 1 Zn d -1 - Vector 85 Occ=0.000000D+00 E=-1.933218D+00 - MO Center= -6.9D-10, 2.2D-09, 2.6D-08, r^2= 4.8D+00 + Vector 85 Occ=0.000000D+00 E= 2.554234D+00 + MO Center= 9.3D-06, 2.2D-06, -1.2D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.836039 1 Zn pz 76 0.574186 4 O d 0 - 90 -0.574186 5 O d 0 67 0.381074 4 O s - 81 -0.381074 5 O s 73 0.328820 4 O pz - 87 0.328820 5 O pz 49 -0.321843 2 O d 1 - 63 0.321843 3 O d 1 15 -0.246126 1 Zn pz + 100 0.653104 6 O d 1 114 0.653533 7 O d 1 + 44 -0.259962 2 O d 1 58 -0.259953 3 O d 1 + 72 0.070201 4 O d 1 86 0.070194 5 O d 1 + 23 0.051821 1 Zn d 1 18 -0.027041 1 Zn d 1 - Vector 86 Occ=0.000000D+00 E=-1.931041D+00 - MO Center= 1.0D-07, 2.3D-09, -4.5D-09, r^2= 4.8D+00 + Vector 86 Occ=0.000000D+00 E= 2.558361D+00 + MO Center= -4.1D-06, -1.2D-05, 6.6D-05, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.822891 1 Zn px 50 -0.498164 2 O d 2 - 64 0.498164 3 O d 2 39 -0.376492 2 O s - 53 0.376492 3 O s 77 0.329081 4 O d 1 - 91 -0.329081 5 O d 1 43 0.325970 2 O px - 57 0.325970 3 O px 48 0.281020 2 O d 0 + 99 0.537832 6 O d 0 113 -0.537801 7 O d 0 + 44 -0.324460 2 O d 1 58 0.324463 3 O d 1 + 70 0.324524 4 O d -1 84 -0.324533 5 O d -1 + 14 -0.093498 1 Zn pz 90 0.083750 6 O s + 104 -0.083731 7 O s 96 -0.066406 6 O pz - Vector 87 Occ=0.000000D+00 E=-1.930740D+00 - MO Center= -1.0D-07, -4.7D-11, -4.4D-08, r^2= 4.9D+00 + Vector 87 Occ=0.000000D+00 E= 2.564075D+00 + MO Center= 1.3D-06, 3.8D-06, -6.6D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.455227 2 O d 2 64 0.455227 3 O d 2 - 76 -0.412613 4 O d 0 90 -0.412613 5 O d 0 - 48 -0.301519 2 O d 0 62 -0.301519 3 O d 0 - 29 0.197390 1 Zn d 0 40 0.196315 2 O px - 54 -0.196315 3 O px 43 -0.185676 2 O px + 111 -0.714949 7 O d -2 97 0.692751 6 O d -2 + 42 0.047249 2 O d -1 56 -0.047243 3 O d -1 + 72 -0.047325 4 O d 1 86 0.047305 5 O d 1 - Vector 88 Occ=0.000000D+00 E=-1.921467D+00 - MO Center= -2.1D-11, -1.8D-09, 4.4D-09, r^2= 4.9D+00 + Vector 88 Occ=0.000000D+00 E= 2.564119D+00 + MO Center= -7.1D-08, -2.1D-07, 6.6D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.670187 1 Zn d -1 75 0.506084 4 O d -1 - 89 0.506084 5 O d -1 103 0.413880 6 O d -1 - 117 0.413880 7 O d -1 101 -0.324578 6 O pz - 115 0.324578 7 O pz 47 -0.210244 2 O d -1 - 61 -0.210244 3 O d -1 98 0.166313 6 O pz + 97 0.715440 6 O d -2 111 0.693259 7 O d -2 + 41 0.043312 2 O d -2 55 0.043312 3 O d -2 + 69 0.043306 4 O d -2 83 0.043307 5 O d -2 - Vector 89 Occ=0.000000D+00 E=-1.919648D+00 - MO Center= 6.0D-10, -1.9D-09, -1.4D-10, r^2= 4.9D+00 + Vector 89 Occ=0.000000D+00 E= 2.565340D+00 + MO Center= 1.5D-08, 4.3D-08, -1.8D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.675643 1 Zn d -2 46 0.505875 2 O d -2 - 60 0.505875 3 O d -2 102 0.416367 6 O d -2 - 116 0.416367 7 O d -2 99 -0.324617 6 O px - 113 0.324617 7 O px 74 -0.207556 4 O d -2 - 88 -0.207556 5 O d -2 96 0.166251 6 O px + 115 -0.709352 7 O d 2 101 0.703190 6 O d 2 - Vector 90 Occ=0.000000D+00 E=-1.904844D+00 - MO Center= -5.9D-11, 2.1D-08, -4.0D-10, r^2= 5.3D+00 + Vector 90 Occ=0.000000D+00 E= 2.565494D+00 + MO Center= 1.0D-07, 3.1D-07, 1.8D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 0.547551 6 O d 2 120 0.547551 7 O d 2 - 36 -0.436448 1 Zn d 2 5 0.400010 1 Zn s - 95 -0.353742 6 O s 109 -0.353742 7 O s - 104 0.312634 6 O d 0 118 0.312634 7 O d 0 - 100 0.253973 6 O py 114 -0.253973 7 O py + 101 0.708468 6 O d 2 115 0.702301 7 O d 2 + 43 -0.033146 2 O d 0 57 -0.033145 3 O d 0 + 71 0.033166 4 O d 0 85 0.033163 5 O d 0 - Vector 91 Occ=0.000000D+00 E=-1.893875D+00 - MO Center= -3.9D-10, -2.0D-08, -2.9D-09, r^2= 5.0D+00 + Vector 91 Occ=0.000000D+00 E= 2.566916D+00 + MO Center= 1.0D-03, 3.2D-03, -9.0D-08, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 0.413462 6 O d 2 120 -0.413462 7 O d 2 - 17 0.401641 1 Zn py 75 -0.364613 4 O d -1 - 89 0.364613 5 O d -1 46 0.352443 2 O d -2 - 60 -0.352443 3 O d -2 104 0.236191 6 O d 0 - 118 -0.236191 7 O d 0 95 -0.213402 6 O s + 72 0.503393 4 O d 1 86 -0.501814 5 O d 1 + 42 0.497639 2 O d -1 56 -0.497127 3 O d -1 - Vector 92 Occ=0.000000D+00 E=-1.812196D+00 - MO Center= -3.6D-11, 5.9D-12, -2.5D-10, r^2= 5.4D+00 + Vector 92 Occ=0.000000D+00 E= 2.567309D+00 + MO Center= 9.3D-03, 3.0D-02, 2.2D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.417625 4 O d -1 89 -0.417625 5 O d -1 - 46 0.410910 2 O d -2 60 -0.410910 3 O d -2 - 72 -0.318002 4 O py 86 -0.318002 5 O py - 44 0.287231 2 O py 58 0.287231 3 O py - 104 0.083110 6 O d 0 118 -0.083110 7 O d 0 + 42 0.502675 2 O d -1 72 -0.502674 4 O d 1 + 56 -0.498026 3 O d -1 86 0.487504 5 O d 1 + 97 -0.066872 6 O d -2 111 0.066864 7 O d -2 - Vector 93 Occ=0.000000D+00 E=-1.807331D+00 - MO Center= -4.1D-11, -1.7D-11, 2.0D-09, r^2= 5.6D+00 + Vector 93 Occ=0.000000D+00 E= 2.567354D+00 + MO Center= 1.2D-05, -3.3D-02, -1.8D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.502499 4 O d 1 91 -0.502499 5 O d 1 - 71 0.495312 4 O px 85 0.495312 5 O px - 16 -0.410415 1 Zn px 50 0.165969 2 O d 2 - 64 -0.165969 3 O d 2 48 -0.150718 2 O d 0 - 62 0.150718 3 O d 0 13 0.119677 1 Zn px + 86 0.706720 5 O d 1 72 0.694870 4 O d 1 + 44 0.084077 2 O d 1 58 0.084074 3 O d 1 + 100 -0.041677 6 O d 1 114 -0.041687 7 O d 1 - Vector 94 Occ=0.000000D+00 E=-1.804871D+00 - MO Center= 2.9D-10, -1.4D-11, -2.2D-10, r^2= 5.6D+00 + Vector 94 Occ=0.000000D+00 E= 2.567358D+00 + MO Center= -1.0D-02, -2.4D-06, -1.7D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 -0.508160 2 O d 1 63 0.508160 3 O d 1 - 45 0.492769 2 O pz 59 0.492769 3 O pz - 18 -0.397401 1 Zn pz 76 -0.209216 4 O d 0 - 90 0.209216 5 O d 0 15 0.115971 1 Zn pz - 42 -0.115963 2 O pz 56 -0.115963 3 O pz + 56 0.702678 3 O d -1 42 0.698992 2 O d -1 + 70 0.084078 4 O d -1 84 0.084076 5 O d -1 + 98 -0.041647 6 O d -1 112 -0.041656 7 O d -1 - Vector 95 Occ=0.000000D+00 E=-1.785886D+00 - MO Center= 4.1D-11, -1.4D-09, 2.6D-10, r^2= 5.7D+00 + Vector 95 Occ=0.000000D+00 E= 2.569179D+00 + MO Center= 2.6D-05, 8.0D-05, 7.1D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.607201 1 Zn py 106 0.393314 6 O d 2 - 120 -0.393314 7 O d 2 44 -0.387228 2 O py - 58 -0.387228 3 O py 72 -0.362968 4 O py - 86 -0.362968 5 O py 46 -0.243782 2 O d -2 - 60 0.243782 3 O d -2 104 0.223655 6 O d 0 + 43 0.412212 2 O d 0 57 0.412197 3 O d 0 + 71 -0.413088 4 O d 0 85 -0.413042 5 O d 0 + 45 0.279674 2 O d 2 59 0.279672 3 O d 2 + 73 0.280279 4 O d 2 87 0.280275 5 O d 2 + 24 -0.064208 1 Zn d 2 101 0.044416 6 O d 2 - Vector 96 Occ=0.000000D+00 E=-1.732253D+00 - MO Center= -4.2D-10, -2.0D-12, -2.9D-09, r^2= 5.7D+00 + Vector 96 Occ=0.000000D+00 E= 2.571114D+00 + MO Center= 3.2D-05, 9.8D-05, -4.2D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.418934 4 O px 85 -0.418934 5 O px - 45 0.410287 2 O pz 59 -0.410287 3 O pz - 49 -0.368263 2 O d 1 63 -0.368263 3 O d 1 - 77 0.362929 4 O d 1 91 0.362929 5 O d 1 - 68 -0.117661 4 O px 82 0.117661 5 O px + 43 0.408608 2 O d 0 57 0.408590 3 O d 0 + 71 0.407755 4 O d 0 85 0.407700 5 O d 0 + 45 0.286967 2 O d 2 59 0.286965 3 O d 2 + 73 -0.286379 4 O d 2 87 -0.286372 5 O d 2 + 4 -0.155097 1 Zn s 34 0.067927 2 O s - Vector 97 Occ=0.000000D+00 E=-1.728935D+00 - MO Center= -2.2D-12, 8.4D-09, -1.8D-11, r^2= 5.9D+00 + Vector 97 Occ=0.000000D+00 E= 2.578241D+00 + MO Center= 4.2D-06, 1.3D-05, 1.8D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.564030 6 O d -2 116 -0.564030 7 O d -2 - 99 0.439429 6 O px 113 0.439429 7 O px - 16 -0.263170 1 Zn px 19 0.123888 1 Zn px - 50 0.119908 2 O d 2 64 -0.119908 3 O d 2 - 96 -0.094194 6 O px 110 -0.094194 7 O px + 44 0.499451 2 O d 1 58 -0.499449 3 O d 1 + 70 0.499415 4 O d -1 84 -0.499409 5 O d -1 + 101 -0.032944 6 O d 2 115 0.032942 7 O d 2 - Vector 98 Occ=0.000000D+00 E=-1.728901D+00 - MO Center= -4.1D-12, 8.7D-09, -3.9D-11, r^2= 5.9D+00 + Vector 98 Occ=0.000000D+00 E= 2.580366D+00 + MO Center= 3.8D-07, -2.0D-04, -8.2D-05, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 0.564552 6 O d -1 117 -0.564552 7 O d -1 - 101 0.439127 6 O pz 115 0.439127 7 O pz - 18 -0.260975 1 Zn pz 21 0.123746 1 Zn pz - 76 -0.119335 4 O d 0 90 0.119335 5 O d 0 - 98 -0.094004 6 O pz 112 -0.094004 7 O pz + 71 0.624579 4 O d 0 85 -0.624646 5 O d 0 + 98 -0.221018 6 O d -1 112 0.221108 7 O d -1 + 41 -0.188282 2 O d -2 55 0.188281 3 O d -2 + 73 -0.159464 4 O d 2 87 0.159512 5 O d 2 + 13 -0.095369 1 Zn py 62 0.044574 4 O s - Vector 99 Occ=0.000000D+00 E=-1.697297D+00 - MO Center= -4.6D-13, -8.9D-09, -1.4D-09, r^2= 5.9D+00 + Vector 99 Occ=0.000000D+00 E= 2.580369D+00 + MO Center= -6.6D-05, 1.2D-06, -8.2D-05, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 0.467565 4 O py 86 -0.467565 5 O py - 103 0.464658 6 O d -1 117 0.464658 7 O d -1 - 101 0.291674 6 O pz 115 -0.291674 7 O pz - 75 -0.287642 4 O d -1 89 -0.287642 5 O d -1 - 33 0.218242 1 Zn d -1 69 -0.134127 4 O py + 43 0.624601 2 O d 0 57 -0.624623 3 O d 0 + 100 0.221016 6 O d 1 114 -0.221105 7 O d 1 + 69 -0.188268 4 O d -2 83 0.188266 5 O d -2 + 45 0.159501 2 O d 2 59 -0.159516 3 O d 2 + 12 -0.095378 1 Zn px 34 0.044582 2 O s - Vector 100 Occ=0.000000D+00 E=-1.696307D+00 - MO Center= -2.1D-10, -8.7D-09, -3.4D-12, r^2= 5.9D+00 + Vector 100 Occ=0.000000D+00 E= 2.609199D+00 + MO Center= -4.7D-06, -1.4D-05, 4.5D-07, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.463493 2 O py 58 -0.463493 3 O py - 102 -0.462752 6 O d -2 116 -0.462752 7 O d -2 - 99 -0.296469 6 O px 113 0.296469 7 O px - 46 0.290389 2 O d -2 60 0.290389 3 O d -2 - 32 -0.209138 1 Zn d -2 41 -0.132743 2 O py + 41 0.492880 2 O d -2 55 0.492883 3 O d -2 + 69 0.492851 4 O d -2 83 0.492858 5 O d -2 + 20 0.271369 1 Zn d -2 15 -0.135482 1 Zn d -2 + 97 -0.061133 6 O d -2 111 -0.061131 7 O d -2 + 39 -0.025085 2 O py 53 0.025085 3 O py - Vector 101 Occ=0.000000D+00 E=-1.626316D+00 - MO Center= -2.7D-11, -1.3D-10, -2.1D-10, r^2= 5.6D+00 + Vector 101 Occ=0.000000D+00 E= 2.629529D+00 + MO Center= -1.1D-07, -2.5D-05, -3.2D-05, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 2.675843 1 Zn d 2 95 2.292704 6 O s - 109 2.292704 7 O s 34 1.516840 1 Zn d 0 - 39 -1.031943 2 O s 53 -1.031943 3 O s - 67 -1.001261 4 O s 81 -1.001261 5 O s - 94 -0.699344 6 O s 108 -0.699344 7 O s + 70 0.648450 4 O d -1 84 0.648459 5 O d -1 + 98 0.261702 6 O d -1 112 0.261732 7 O d -1 + 21 0.225158 1 Zn d -1 16 -0.112464 1 Zn d -1 + 42 -0.061836 2 O d -1 56 -0.061836 3 O d -1 + 68 -0.031719 4 O pz 82 0.031719 5 O pz - Vector 102 Occ=0.000000D+00 E=-1.569667D+00 - MO Center= -2.7D-11, -3.2D-10, -1.4D-10, r^2= 5.8D+00 + Vector 102 Occ=0.000000D+00 E= 2.629533D+00 + MO Center= -8.2D-06, -3.4D-07, -3.2D-05, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 2.779390 1 Zn d 0 67 -2.012424 4 O s - 81 -2.012424 5 O s 39 1.995882 2 O s - 53 1.995882 3 O s 36 -1.578731 1 Zn d 2 - 66 0.554263 4 O s 80 0.554263 5 O s - 38 -0.549885 2 O s 52 -0.549885 3 O s + 44 0.648458 2 O d 1 58 0.648462 3 O d 1 + 100 0.261690 6 O d 1 114 0.261720 7 O d 1 + 23 0.225157 1 Zn d 1 18 -0.112463 1 Zn d 1 + 72 -0.061827 4 O d 1 86 -0.061829 5 O d 1 + 40 0.031719 2 O pz 54 -0.031719 3 O pz - Vector 103 Occ=0.000000D+00 E=-1.458349D+00 - MO Center= -4.2D-12, -3.0D-10, -1.8D-10, r^2= 6.6D+00 + Vector 103 Occ=0.000000D+00 E= 2.713876D+00 + MO Center= 6.3D-07, 1.9D-06, 2.7D-05, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.535497 1 Zn d -1 101 -0.944330 6 O pz - 115 0.944330 7 O pz 72 0.929761 4 O py - 86 -0.929761 5 O py 98 0.274596 6 O pz - 112 -0.274596 7 O pz 69 -0.254146 4 O py - 83 0.254146 5 O py 28 -0.180741 1 Zn d -1 + 4 0.936552 1 Zn s 99 -0.577220 6 O d 0 + 113 -0.577209 7 O d 0 90 -0.310045 6 O s + 104 -0.310008 7 O s 96 0.255018 6 O pz + 110 -0.254992 7 O pz 34 -0.244090 2 O s + 48 -0.244089 3 O s 62 -0.244094 4 O s - Vector 104 Occ=0.000000D+00 E=-1.458105D+00 - MO Center= -2.6D-11, -2.9D-10, -3.1D-11, r^2= 6.6D+00 + Vector 104 Occ=0.000000D+00 E= 2.785920D+00 + MO Center= -1.5D-06, -4.5D-06, -6.2D-05, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.535577 1 Zn d -2 99 -0.942895 6 O px - 113 0.942895 7 O px 44 -0.931715 2 O py - 58 0.931715 3 O py 96 0.274109 6 O px - 110 -0.274109 7 O px 41 0.254802 2 O py - 55 -0.254802 3 O py 27 -0.180682 1 Zn d -2 + 14 0.814079 1 Zn pz 90 -0.503225 6 O s + 104 0.503244 7 O s 99 -0.468739 6 O d 0 + 113 0.468773 7 O d 0 44 -0.386873 2 O d 1 + 58 0.386874 3 O d 1 70 0.386865 4 O d -1 + 84 -0.386868 5 O d -1 96 0.357266 6 O pz - Vector 105 Occ=0.000000D+00 E=-1.450366D+00 - MO Center= -2.3D-11, -5.1D-11, -1.7D-10, r^2= 6.4D+00 + Vector 105 Occ=0.000000D+00 E= 2.800147D+00 + MO Center= -8.4D-07, 4.6D-06, -2.2D-05, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.664153 1 Zn d 1 45 0.973048 2 O pz - 59 -0.973048 3 O pz 71 -0.969894 4 O px - 85 0.969894 5 O px 42 -0.262778 2 O pz - 56 0.262778 3 O pz 68 0.261692 4 O px - 82 -0.261692 5 O px 105 -0.206290 6 O d 1 + 13 1.008011 1 Zn py 62 -0.668513 4 O s + 76 0.668512 5 O s 67 0.447900 4 O py + 81 0.447899 5 O py 73 0.441488 4 O d 2 + 87 -0.441486 5 O d 2 41 0.337996 2 O d -2 + 55 -0.337997 3 O d -2 71 0.325955 4 O d 0 - Vector 106 Occ=0.000000D+00 E=-1.219305D+00 - MO Center= 2.8D-11, 1.2D-10, 1.2D-10, r^2= 9.3D+00 + Vector 106 Occ=0.000000D+00 E= 2.800148D+00 + MO Center= 1.5D-06, -2.5D-06, -2.2D-05, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.581798 1 Zn s 39 -1.355555 2 O s - 53 -1.355555 3 O s 67 -1.350669 4 O s - 81 -1.350669 5 O s 4 -0.963708 1 Zn s - 95 -0.687067 6 O s 109 -0.687067 7 O s - 38 0.535506 2 O s 52 0.535506 3 O s + 12 1.008011 1 Zn px 34 -0.668513 2 O s + 48 0.668512 3 O s 38 0.447900 2 O px + 52 0.447900 3 O px 45 -0.441491 2 O d 2 + 59 0.441491 3 O d 2 69 0.337989 4 O d -2 + 83 -0.337991 5 O d -2 43 0.325959 2 O d 0 - Vector 107 Occ=0.000000D+00 E=-4.799633D-01 - MO Center= -4.4D-12, -1.4D-10, -3.9D-11, r^2= 1.1D+01 + Vector 107 Occ=0.000000D+00 E= 2.898986D+00 + MO Center= -1.8D-06, -5.5D-06, -3.0D-05, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.886634 1 Zn py 95 -1.100985 6 O s - 109 1.100985 7 O s 94 0.425014 6 O s - 108 -0.425014 7 O s 44 -0.415591 2 O py - 58 -0.415591 3 O py 72 -0.415433 4 O py - 86 -0.415433 5 O py 41 0.118870 2 O py + 22 0.656685 1 Zn d 0 4 -0.520928 1 Zn s + 99 -0.372860 6 O d 0 113 -0.372880 7 O d 0 + 45 0.336515 2 O d 2 59 0.336516 3 O d 2 + 73 -0.336526 4 O d 2 87 -0.336529 5 O d 2 + 34 0.279567 2 O s 48 0.279569 3 O s - Vector 108 Occ=0.000000D+00 E=-4.060040D-01 - MO Center= -2.9D-12, -3.7D-11, -1.1D-10, r^2= 1.1D+01 + Vector 108 Occ=0.000000D+00 E= 2.994507D+00 + MO Center= -1.4D-06, -4.2D-06, -3.6D-08, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.872879 1 Zn pz 67 1.098626 4 O s - 81 -1.098626 5 O s 66 -0.421416 4 O s - 80 0.421416 5 O s 101 -0.407649 6 O pz - 115 -0.407649 7 O pz 45 -0.399285 2 O pz - 59 -0.399285 3 O pz 98 0.120799 6 O pz + 24 0.762182 1 Zn d 2 45 -0.394718 2 O d 2 + 59 -0.394719 3 O d 2 73 -0.394705 4 O d 2 + 87 -0.394707 5 O d 2 19 -0.303163 1 Zn d 2 + 34 -0.275131 2 O s 48 -0.275131 3 O s + 62 0.275120 4 O s 76 0.275122 5 O s - Vector 109 Occ=0.000000D+00 E=-4.057017D-01 - MO Center= -2.0D-11, -3.9D-11, -3.8D-11, r^2= 1.1D+01 + Vector 109 Occ=0.000000D+00 E= 6.465796D+00 + MO Center= -6.5D-10, -2.0D-09, 1.2D-08, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.873075 1 Zn px 39 -1.098992 2 O s - 53 1.098992 3 O s 38 0.421740 2 O s - 52 -0.421740 3 O s 99 -0.407533 6 O px - 113 -0.407533 7 O px 71 -0.399032 4 O px - 85 -0.399032 5 O px 16 -0.120250 1 Zn px + 30 1.000053 1 Zn f 2 - Vector 110 Occ=0.000000D+00 E=-2.113444D-01 - MO Center= 2.0D-12, 7.3D-09, 4.6D-11, r^2= 8.9D+00 + Vector 110 Occ=0.000000D+00 E= 6.468260D+00 + MO Center= -5.9D-10, -1.8D-09, 1.3D-08, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 0.760182 6 O py 114 -0.760182 7 O py - 95 0.438902 6 O s 109 0.438902 7 O s - 94 -0.410472 6 O s 108 -0.410472 7 O s - 4 0.325591 1 Zn s 97 -0.287450 6 O py - 111 0.287450 7 O py 3 -0.177698 1 Zn s + 26 1.000000 1 Zn f -2 - Vector 111 Occ=0.000000D+00 E=-1.654370D-01 - MO Center= -9.8D-13, -7.2D-09, -5.3D-12, r^2= 8.9D+00 + Vector 111 Occ=0.000000D+00 E= 6.471511D+00 + MO Center= -5.9D-10, -1.9D-09, 2.1D-08, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 0.861509 6 O py 114 0.861509 7 O py - 17 0.700903 1 Zn py 95 0.551809 6 O s - 109 -0.551809 7 O s 94 -0.455763 6 O s - 108 0.455763 7 O s 20 -0.350423 1 Zn py - 97 -0.304474 6 O py 111 -0.304474 7 O py + 27 0.794565 1 Zn f -1 25 -0.606898 1 Zn f -3 - Vector 112 Occ=0.000000D+00 E=-8.095693D-02 - MO Center= 3.0D-10, -3.7D-12, 2.4D-09, r^2= 8.4D+00 + Vector 112 Occ=0.000000D+00 E= 6.471511D+00 + MO Center= -6.9D-10, -2.0D-09, 2.1D-08, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.574515 4 O pz 87 -0.574515 5 O pz - 43 0.560487 2 O px 57 -0.560487 3 O px - 67 -0.285561 4 O s 81 -0.285561 5 O s - 39 0.279306 2 O s 53 0.279306 3 O s - 66 0.275551 4 O s 80 0.275551 5 O s + 29 0.794563 1 Zn f 1 31 0.606900 1 Zn f 3 - Vector 113 Occ=0.000000D+00 E=-2.318020D-02 - MO Center= -9.7D-13, -4.4D-12, 5.0D-09, r^2= 8.4D+00 + Vector 113 Occ=0.000000D+00 E= 6.484512D+00 + MO Center= -3.6D-10, -1.1D-09, 4.8D-08, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.934651 4 O pz 87 0.934651 5 O pz - 18 0.836047 1 Zn pz 67 -0.424296 4 O s - 81 0.424296 5 O s 66 0.406333 4 O s - 80 -0.406333 5 O s 21 -0.339211 1 Zn pz - 70 -0.313290 4 O pz 84 -0.313290 5 O pz + 28 1.000368 1 Zn f 0 14 0.093488 1 Zn pz + 90 -0.076082 6 O s 104 0.076082 7 O s + 96 0.061856 6 O pz 110 0.061856 7 O pz + 89 0.043235 6 O s 103 -0.043235 7 O s - Vector 114 Occ=0.000000D+00 E=-2.117387D-02 - MO Center= 1.1D-09, -4.5D-12, -4.9D-12, r^2= 8.4D+00 + Vector 114 Occ=0.000000D+00 E= 6.490470D+00 + MO Center= -3.6D-10, -5.4D-09, 1.1D-08, r^2= 2.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.934602 2 O px 57 0.934602 3 O px - 16 0.835548 1 Zn px 39 0.423942 2 O s - 53 -0.423942 3 O s 38 -0.406182 2 O s - 52 0.406182 3 O s 19 -0.338361 1 Zn px - 40 -0.313331 2 O px 54 -0.313331 3 O px + 25 0.795148 1 Zn f -3 27 0.607337 1 Zn f -1 + 13 -0.155044 1 Zn py 62 0.120676 4 O s + 76 -0.120676 5 O s 67 -0.089432 4 O py + 81 -0.089432 5 O py 61 -0.061160 4 O s + 75 0.061160 5 O s 64 0.025462 4 O py - Vector 115 Occ=0.000000D+00 E= 7.969550D-03 - MO Center= -1.4D-09, -1.3D-10, -7.4D-09, r^2= 8.6D+00 + Vector 115 Occ=0.000000D+00 E= 6.490470D+00 + MO Center= -1.8D-09, -1.1D-09, 1.1D-08, r^2= 2.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.127868 1 Zn s 43 0.638069 2 O px - 57 -0.638069 3 O px 73 -0.624914 4 O pz - 87 0.624914 5 O pz 3 -0.538458 1 Zn s - 2 0.301116 1 Zn s 38 -0.267725 2 O s - 39 0.267590 2 O s 52 -0.267725 3 O s - - Vector 116 Occ=0.000000D+00 E= 9.259823D-01 - MO Center= -6.7D-13, -9.5D-12, -1.1D-11, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -1.419248 1 Zn s 5 1.407959 1 Zn s - 4 -0.470526 1 Zn s 39 -0.123757 2 O s - 53 -0.123757 3 O s 67 -0.123692 4 O s - 81 -0.123692 5 O s 95 -0.088439 6 O s - 109 -0.088439 7 O s 3 0.068915 1 Zn s - - Vector 117 Occ=0.000000D+00 E= 5.049132D+01 - MO Center= 1.9D-12, -4.5D-14, -3.9D-14, r^2= 5.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.158226 1 Zn px 10 0.674284 1 Zn px - 13 -0.413647 1 Zn px 16 0.254816 1 Zn px - 39 -0.092839 2 O s 53 0.092839 3 O s - 43 0.059196 2 O px 57 0.059196 3 O px - 71 -0.026277 4 O px 85 -0.026277 5 O px - - Vector 118 Occ=0.000000D+00 E= 5.055147D+01 - MO Center= -3.9D-14, -2.5D-14, 1.1D-11, r^2= 5.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.158125 1 Zn pz 12 0.673050 1 Zn pz - 15 -0.412835 1 Zn pz 18 0.254313 1 Zn pz - 67 0.092652 4 O s 81 -0.092652 5 O s - 73 0.059076 4 O pz 87 0.059076 5 O pz - 45 -0.026226 2 O pz 59 -0.026226 3 O pz - - Vector 119 Occ=0.000000D+00 E= 5.056714D+01 - MO Center= -4.2D-14, 1.1D-11, -2.4D-14, r^2= 5.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.158327 1 Zn py 11 0.674363 1 Zn py - 14 -0.415030 1 Zn py 17 0.243521 1 Zn py - 95 -0.086778 6 O s 109 0.086778 7 O s - 100 0.060435 6 O py 114 0.060435 7 O py - 94 0.028805 6 O s 108 -0.028805 7 O s - - Vector 120 Occ=0.000000D+00 E= 7.020893D+01 - MO Center= -2.4D-12, -1.1D-11, -1.1D-11, r^2= 5.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.507676 1 Zn s 2 1.414468 1 Zn s - 3 -0.928413 1 Zn s 4 0.421309 1 Zn s - 39 -0.096344 2 O s 53 -0.096344 3 O s - 67 -0.096456 4 O s 81 -0.096456 5 O s - 43 0.066018 2 O px 57 -0.066018 3 O px + 31 0.795145 1 Zn f 3 29 -0.607340 1 Zn f 1 + 12 -0.155044 1 Zn px 34 0.120676 2 O s + 48 -0.120676 3 O s 38 -0.089432 2 O px + 52 -0.089432 3 O px 33 -0.061160 2 O s + 47 0.061160 3 O s 35 0.025462 2 O px alpha - beta orbital overlaps @@ -5401,69 +5180,68 @@ In dft_zora_EPR:: slc_spinpolAO= 0 alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 9 10 8 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 1.000 + beta 1 2 5 3 4 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 1.000 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 - beta 14 15 12 13 11 16 18 19 17 20 - overlap 0.993 1.000 1.000 1.000 0.992 1.000 1.000 1.000 1.000 0.997 + beta 11 12 15 13 14 21 20 16 17 18 + overlap 1.000 1.000 1.000 1.000 1.000 0.924 0.999 0.925 1.000 1.000 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 29 30 - overlap 0.997 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + beta 19 26 23 24 25 22 34 40 41 37 + overlap 0.999 0.962 0.974 0.974 0.993 1.000 0.963 0.961 0.961 0.724 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 34 33 35 36 37 38 39 41 - overlap 1.000 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 0.999 + beta 36 27 42 39 43 44 38 29 28 30 + overlap 0.724 0.743 0.967 0.767 0.749 0.749 1.000 0.747 0.747 0.990 alpha 41 42 43 44 45 46 47 48 49 50 - beta 40 42 43 44 45 46 47 48 49 50 - overlap 1.000 1.000 1.000 1.000 0.999 1.000 1.000 1.000 1.000 1.000 + beta 35 33 32 31 45 46 47 48 49 51 + overlap 1.000 0.771 0.772 0.999 0.994 0.994 0.995 0.994 0.994 0.991 alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 52 53 54 55 56 57 58 59 60 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + beta 52 54 53 50 61 60 55 56 57 62 + overlap 0.991 0.999 0.990 0.996 0.744 0.744 1.000 0.990 0.990 1.000 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 70 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + beta 63 64 58 59 67 68 65 69 66 70 + overlap 0.999 0.936 0.754 0.754 0.993 0.993 0.939 1.000 0.999 0.999 alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 75 76 77 78 79 80 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + beta 73 71 72 74 75 76 78 77 87 88 + overlap 0.992 1.000 1.000 0.999 0.999 0.999 0.994 1.000 0.992 0.994 alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 83 84 85 87 86 88 89 90 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + beta 89 90 84 85 82 83 86 97 98 99 + overlap 0.995 0.995 0.974 0.974 0.919 0.919 0.983 0.999 0.853 0.853 alpha 91 92 93 94 95 96 97 98 99 100 - beta 91 92 93 94 95 96 98 97 99 100 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + beta 93 94 92 91 96 95 81 101 102 80 + overlap 0.987 0.987 0.995 1.000 0.933 0.992 1.000 0.963 0.963 0.921 alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + beta 79 103 100 104 105 106 107 108 111 112 + overlap 0.921 0.910 0.997 0.983 0.966 0.966 0.963 0.994 0.987 0.987 - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 115 116 118 119 117 120 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - + alpha 111 112 113 114 115 + beta 110 109 113 114 115 + overlap 1.000 1.000 1.000 0.987 0.987 -------------------------- Expectation value of S2: -------------------------- - = 2.0019 (Exact = 2.0000) + = 6.0398 (Exact = 2.0000) center of mass @@ -5473,26 +5251,26 @@ In dft_zora_EPR:: slc_spinpolAO= 0 moments of inertia (a.u.) ------------------ 960.739095236686 0.000000000000 0.000000000000 - 0.000000000000 913.901636372590 0.000000000000 - 0.000000000000 0.000000000000 960.739095236686 + 0.000000000000 960.739095236686 0.000000000000 + 0.000000000000 0.000000000000 913.901636372590 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 50.000000 -10.000000 -8.000000 68.000000 + 0 0 0 0 -0.000000 -40.000000 -38.000000 78.000000 - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 1 1 0 0 -0.000028 -0.000015 -0.000012 0.000000 + 1 0 1 0 -0.000083 -0.000045 -0.000038 0.000000 + 1 0 0 1 0.000351 -0.000001 0.000352 0.000000 - 2 2 0 0 170.303373 -29.199826 -29.044916 228.548116 - 2 1 1 0 -0.000000 0.000000 -0.000000 0.000000 - 2 1 0 1 -0.000009 0.000001 -0.000009 0.000000 - 2 0 2 0 188.036124 -32.138106 -31.800068 251.974298 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 170.467364 -29.209395 -28.871357 228.548116 + 2 2 0 0 -37.287883 -125.952814 -139.883185 228.548116 + 2 1 1 0 0.000000 0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -37.290171 -125.953693 -139.884594 228.548116 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -28.955958 -172.892932 -108.037324 251.974298 ZORA NMR Hyperfine @@ -5504,87 +5282,91 @@ In dft_zora_EPR:: slc_spinpolAO= 0 nat_slc= 1 In hnd_hyperfine_zora:: atomnr( 1)= 1 -(con,gnu,isonr,const_hfine)( 1, 1)=( 95.52131600, -0.37636286, 43, -35.95067541) +(con,gnu,isonr,const_hfine)( 1, 1)=( 95.52131600, 0.35019160, 67, 33.45076249) - Read ZORA NMR data from ./dft_zorahyperf_zno6bq.zora_nmrhyp + Read ZORA NMR data from ./zno_g.zora_nmrhyp NWChem CPHF Module ------------------ scftype = UHF - nalpha = 10 - nbeta = 8 - variables = 1996 + nalpha = 40 + nbeta = 38 + variables = 5926 # of vectors = 3 tolerance = 0.10D-03 level shift = 0.00D+00 max iterations = 50 max subspace = 30 - SCF residual: 1.130342802544259E-006 + SCF residual: 1.427161221453796E-004 Iterative solution of linear equations - No. of variables 1996 + No. of variables 5926 No. of equations 3 Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 10.3 + Start time 363.6 iter nsub residual time ---- ------ -------- --------- - 1 3 3.63D-03 11.3 - 2 6 4.80D-04 12.4 - 3 9 5.37D-06 13.5 + 1 3 1.24D-03 384.4 + 2 6 3.13D-04 405.3 + 3 9 4.86D-03 427.1 + 4 12 3.43D-04 448.1 + 5 15 5.12D-04 469.6 + 6 18 1.30D-04 491.9 + 7 21 8.45D-05 513.5 - Wrote CPHF data to ./dft_zorahyperf_zno6bq.zora_hypcphf + Wrote CPHF data to ./zno_g.zora_hypcphf NATOMS= 1 -NW:(dia,par,dia+par)(1,1,1)=( -4.01458950 0.00000000 -4.01458950 ) -NW:(dia,par,dia+par)(1,2,1)=( -0.00000204 0.00000000 -0.00000204 ) -NW:(dia,par,dia+par)(1,3,1)=( -0.00032188 0.00000000 -0.00032188 ) -NW:(dia,par,dia+par)(2,1,1)=( -0.00000204 0.00000000 -0.00000204 ) -NW:(dia,par,dia+par)(2,2,1)=( 2.02347020 0.00000000 2.02347020 ) -NW:(dia,par,dia+par)(2,3,1)=( -0.00000000 0.00000000 -0.00000000 ) -NW:(dia,par,dia+par)(3,1,1)=( -0.00032188 0.00000000 -0.00032188 ) -NW:(dia,par,dia+par)(3,2,1)=( -0.00000000 0.00000000 -0.00000000 ) -NW:(dia,par,dia+par)(3,3,1)=( 2.02190636 0.00000000 2.02190636 ) +NW:(dia,par,dia+par)(1,1,1)=( 0.63507112 0.04086905 0.67594017 ) +NW:(dia,par,dia+par)(1,2,1)=( -0.00000000 -0.00000005 -0.00000005 ) +NW:(dia,par,dia+par)(1,3,1)=( 0.00000001 -0.00000000 0.00000001 ) +NW:(dia,par,dia+par)(2,1,1)=( -0.00000000 -0.00000005 -0.00000005 ) +NW:(dia,par,dia+par)(2,2,1)=( 0.63505744 0.04066359 0.67572104 ) +NW:(dia,par,dia+par)(2,3,1)=( -0.00000004 0.00000000 -0.00000004 ) +NW:(dia,par,dia+par)(3,1,1)=( 0.00000001 -0.00000000 0.00000001 ) +NW:(dia,par,dia+par)(3,2,1)=( -0.00000004 0.00000000 -0.00000004 ) +NW:(dia,par,dia+par)(3,3,1)=( 1.76562386 -0.05774072 1.70788314 ) Atom: 1 Zn ----- A-tensor in atomic units ---- ------------- A (MHz) ------------ FC, SD terms: - isotropic A(au) 0.0103 A(MHz) -0.3689 - -4.0146 -0.0000 -0.0003 144.3272 0.0001 0.0116 - -0.0000 2.0235 -0.0000 0.0001 -72.7451 0.0000 - -0.0003 -0.0000 2.0219 0.0116 0.0000 -72.6889 + isotropic A(au) 1.0119 A(MHz) 33.8494 + 0.6351 -0.0000 0.0000 21.2436 -0.0000 0.0000 + -0.0000 0.6351 -0.0000 -0.0000 21.2432 -0.0000 + 0.0000 -0.0000 1.7656 0.0000 -0.0000 59.0615 PSO-Spin-Orbit terms: - isotropic A(au) 0.0000 A(MHz) 0.0000 - 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + isotropic A(au) 0.0079 A(MHz) 0.2653 + 0.0409 -0.0000 -0.0000 1.3671 -0.0000 -0.0000 + -0.0000 0.0407 0.0000 -0.0000 1.3602 0.0000 + -0.0000 0.0000 -0.0577 -0.0000 0.0000 -1.9315 Total hyperfine coupling tensor: - isotropic A(au) 0.0103 A(MHz) -0.3689 - -4.0146 -0.0000 -0.0003 144.3272 0.0001 0.0116 - -0.0000 2.0235 -0.0000 0.0001 -72.7451 0.0000 - -0.0003 -0.0000 2.0219 0.0116 0.0000 -72.6889 + isotropic A(au) 1.0198 A(MHz) 34.1147 + 0.6759 -0.0000 0.0000 22.6107 -0.0000 0.0000 + -0.0000 0.6757 -0.0000 -0.0000 22.6034 -0.0000 + 0.0000 -0.0000 1.7079 0.0000 -0.0000 57.1300 In principal axis representation: total span,skew and asymm span skew asymm span skew asymm - 6.0381 -0.9995 2.9984 -217.0723 35.9321 -107.7962 + 1.0322 0.9996 0.0003 34.5266 33.4366 0.0107 Principal Components and Axis System 1 2 3 1 2 3 - -4.0146 2.0219 2.0235 144.3272 -72.6889 -72.7451 + 0.6757 0.6759 1.7079 22.6034 22.6107 57.1300 -1 1.0000 -0.0001 -0.0000 -2 0.0000 0.0000 1.0000 -3 0.0001 1.0000 -0.0000 +1 0.0002 1.0000 0.0000 +2 1.0000 -0.0002 -0.0000 +3 0.0000 -0.0000 1.0000 @@ -5597,105 +5379,114 @@ NW:(dia,par,dia+par)(3,3,1)=( 2.02190636 0.00000000 2.02190636 ) ----------------------- - Read ZORA NMR data from ./dft_zorahyperf_zno6bq.zora_nmrgshift + Read ZORA NMR data from ./zno_g.zora_nmrgshift - Read ZORA NMR data from ./dft_zorahyperf_zno6bq.zora_nmrgshift_AB + Read ZORA NMR data from ./zno_g.zora_nmrgshift_AB -nocc=( 10, 8) nclos=( 0, 0) nvirt=(110,112) scftyp=UHF) +nocc=( 40, 38) nclos=( 0, 0) nvirt=( 75, 77) scftyp=UHF) coeffpol= 2.00000000000000 NWChem CPHF Module ------------------ scftype = UHF - nalpha = 10 - nbeta = 8 - variables = 1996 + nalpha = 40 + nbeta = 38 + variables = 5926 # of vectors = 3 tolerance = 0.10D-03 level shift = 0.00D+00 max iterations = 50 max subspace = 30 - SCF residual: 1.130342788798777E-006 + SCF residual: 1.427161221450604E-004 Iterative solution of linear equations - No. of variables 1996 + No. of variables 5926 No. of equations 3 Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 18.9 + Start time 615.2 iter nsub residual time ---- ------ -------- --------- - 1 3 1.75D+00 20.1 - 2 6 5.20D-02 21.4 - 3 9 2.08D-03 22.6 - 4 12 3.09D-05 23.9 + 1 3 3.10D+00 641.4 + 2 6 4.73D+00 667.6 + 3 9 5.29D-01 694.5 + 4 12 5.06D-01 721.1 + 5 15 1.44D+00 747.9 + 6 18 1.12D-01 774.6 + 7 21 3.19D-02 801.7 + 8 24 8.01D-02 829.9 + 9 27 1.25D-02 856.8 + 10 30 1.96D-03 883.5 + 11 30 3.04D-04 910.7 + 12 30 1.23D-04 937.7 + 13 30 3.86D-05 966.5 - Wrote CPHF data to ./dft_zorahyperf_zno6bq.zora_gshiftcphf + Wrote CPHF data to ./zno_g.zora_gshiftcphf -NW-1:(dia,gauge,OO,OV,Totpar)(1,1)=( -2.392800 0.000002 -0.014143 -0.003287 -0.017428 ) -NW-1:(dia,gauge,OO,OV,Totpar)(1,2)=( 0.000000 0.000000 -0.000000 0.000000 0.000000 ) -NW-1:(dia,gauge,OO,OV,Totpar)(1,3)=( 0.000000 0.000000 -0.000000 0.000000 0.000000 ) -NW-1:(dia,gauge,OO,OV,Totpar)(2,1)=( 0.000000 0.000000 -0.000000 0.000000 0.000000 ) -NW-1:(dia,gauge,OO,OV,Totpar)(2,2)=( -2.400797 0.000004 -0.015729 -0.000547 -0.016271 ) -NW-1:(dia,gauge,OO,OV,Totpar)(2,3)=( -0.000000 -0.000000 -0.000000 0.000000 0.000000 ) -NW-1:(dia,gauge,OO,OV,Totpar)(3,1)=( 0.000000 0.000000 -0.000000 0.000000 0.000000 ) -NW-1:(dia,gauge,OO,OV,Totpar)(3,2)=( -0.000000 -0.000000 0.000000 0.000000 0.000000 ) -NW-1:(dia,gauge,OO,OV,Totpar)(3,3)=( -2.401785 0.000003 -0.013880 -0.006169 -0.020046 ) -NW-2:(dia,gauge,OO,OV,Totpar)(1,1)=( -2.733069 0.000002 -0.000000 -0.000015 -0.000013 ) -NW-2:(dia,gauge,OO,OV,Totpar)(1,2)=( -0.000000 -0.000000 0.000000 0.000030 0.000030 ) -NW-2:(dia,gauge,OO,OV,Totpar)(1,3)=( -0.000008 -0.000000 0.000000 0.004215 0.004215 ) -NW-2:(dia,gauge,OO,OV,Totpar)(2,1)=( -0.000000 -0.000000 0.000000 0.000030 0.000030 ) -NW-2:(dia,gauge,OO,OV,Totpar)(2,2)=( -2.584137 0.000002 -0.000000 -89.002620 -89.002617 ) -NW-2:(dia,gauge,OO,OV,Totpar)(2,3)=( -0.000000 -0.000000 0.000000 0.000000 0.000000 ) -NW-2:(dia,gauge,OO,OV,Totpar)(3,1)=( -0.000008 -0.000000 0.000000 0.004215 0.004215 ) -NW-2:(dia,gauge,OO,OV,Totpar)(3,2)=( -0.000000 -0.000000 -0.000000 0.000000 0.000000 ) -NW-2:(dia,gauge,OO,OV,Totpar)(3,3)=( -2.584425 0.000001 -0.000000 -78.927578 -78.927577 ) -NW-T:(dia,gauge,OO,OV,Totpar)(1,1)=( 0.340269 -0.000000 -0.014143 -0.003271 -0.017415 ) -NW-T:(dia,gauge,OO,OV,Totpar)(1,2)=( 0.000000 0.000000 -0.000000 -0.000030 -0.000030 ) -NW-T:(dia,gauge,OO,OV,Totpar)(1,3)=( 0.000008 0.000000 -0.000000 -0.004215 -0.004215 ) -NW-T:(dia,gauge,OO,OV,Totpar)(2,1)=( 0.000000 0.000000 -0.000000 -0.000030 -0.000030 ) -NW-T:(dia,gauge,OO,OV,Totpar)(2,2)=( 0.183340 0.000002 -0.015729 89.002073 88.986346 ) -NW-T:(dia,gauge,OO,OV,Totpar)(2,3)=( -0.000000 0.000000 -0.000000 -0.000000 -0.000000 ) -NW-T:(dia,gauge,OO,OV,Totpar)(3,1)=( 0.000008 0.000000 -0.000000 -0.004215 -0.004215 ) -NW-T:(dia,gauge,OO,OV,Totpar)(3,2)=( -0.000000 0.000000 0.000000 -0.000000 -0.000000 ) -NW-T:(dia,gauge,OO,OV,Totpar)(3,3)=( 0.182640 0.000001 -0.013880 78.921409 78.907531 ) +NW-1:(dia,gauge,OO,OV,Totpar)(1,1)=( -24.805370 -0.001620 0.033915 -24.531585 -24.499290 ) +NW-1:(dia,gauge,OO,OV,Totpar)(1,2)=( -0.000000 -0.000000 -0.000032 -0.001590 -0.001622 ) +NW-1:(dia,gauge,OO,OV,Totpar)(1,3)=( -0.000000 -0.000000 0.000000 -0.000001 -0.000001 ) +NW-1:(dia,gauge,OO,OV,Totpar)(2,1)=( 0.000000 0.000000 0.000032 0.001707 0.001739 ) +NW-1:(dia,gauge,OO,OV,Totpar)(2,2)=( -24.805370 -0.001620 0.033930 -24.534216 -24.501906 ) +NW-1:(dia,gauge,OO,OV,Totpar)(2,3)=( 0.000000 0.000000 0.000000 -0.000012 -0.000012 ) +NW-1:(dia,gauge,OO,OV,Totpar)(3,1)=( -0.000000 0.000000 -0.000000 -0.000002 -0.000002 ) +NW-1:(dia,gauge,OO,OV,Totpar)(3,2)=( 0.000000 0.000000 0.000000 -0.000003 -0.000003 ) +NW-1:(dia,gauge,OO,OV,Totpar)(3,3)=( -24.920235 0.005830 0.131451 -27.757484 -27.620203 ) +NW-2:(dia,gauge,OO,OV,Totpar)(1,1)=( -24.818229 0.004539 0.118549 -40.546027 -40.422939 ) +NW-2:(dia,gauge,OO,OV,Totpar)(1,2)=( 0.000000 0.000000 -0.000003 -0.000045 -0.000048 ) +NW-2:(dia,gauge,OO,OV,Totpar)(1,3)=( 0.000000 -0.000000 -0.000000 0.000001 0.000001 ) +NW-2:(dia,gauge,OO,OV,Totpar)(2,1)=( -0.000000 -0.000000 0.000003 -0.000259 -0.000256 ) +NW-2:(dia,gauge,OO,OV,Totpar)(2,2)=( -24.818231 0.004539 0.118561 -40.543160 -40.420061 ) +NW-2:(dia,gauge,OO,OV,Totpar)(2,3)=( -0.000000 0.000000 0.000000 0.000002 0.000002 ) +NW-2:(dia,gauge,OO,OV,Totpar)(3,1)=( 0.000000 -0.000000 -0.000000 0.000001 0.000001 ) +NW-2:(dia,gauge,OO,OV,Totpar)(3,2)=( -0.000000 0.000000 0.000000 -0.000006 -0.000006 ) +NW-2:(dia,gauge,OO,OV,Totpar)(3,3)=( -24.752175 -0.003563 -0.550449 -28.969440 -29.523452 ) +NW-T:(dia,gauge,OO,OV,Totpar)(1,1)=( 0.012860 -0.006159 -0.084634 16.014442 15.923648 ) +NW-T:(dia,gauge,OO,OV,Totpar)(1,2)=( 0.000000 -0.000000 -0.000029 -0.001545 -0.001574 ) +NW-T:(dia,gauge,OO,OV,Totpar)(1,3)=( -0.000000 0.000000 0.000000 -0.000002 -0.000002 ) +NW-T:(dia,gauge,OO,OV,Totpar)(2,1)=( 0.000000 0.000000 0.000029 0.001966 0.001996 ) +NW-T:(dia,gauge,OO,OV,Totpar)(2,2)=( 0.012861 -0.006159 -0.084631 16.008944 15.918155 ) +NW-T:(dia,gauge,OO,OV,Totpar)(2,3)=( 0.000000 -0.000000 -0.000000 -0.000014 -0.000014 ) +NW-T:(dia,gauge,OO,OV,Totpar)(3,1)=( -0.000000 0.000000 0.000000 -0.000004 -0.000004 ) +NW-T:(dia,gauge,OO,OV,Totpar)(3,2)=( 0.000000 -0.000000 -0.000000 0.000003 0.000003 ) +NW-T:(dia,gauge,OO,OV,Totpar)(3,3)=( -0.168059 0.009393 0.681900 1.211956 1.903248 ) Diamagnetic - 0.3403 0.0000 0.0000 - 0.0000 0.1833 -0.0000 - 0.0000 -0.0000 0.1826 + 0.0129 0.0000 -0.0000 + 0.0000 0.0129 0.0000 + -0.0000 0.0000 -0.1681 Paramagnetic - -0.0174 -0.0000 -0.0042 - -0.0000 88.9863 -0.0000 - -0.0042 -0.0000 78.9075 + 15.9236 0.0002 -0.0000 + 0.0002 15.9182 -0.0000 + -0.0000 -0.0000 1.9032 Total g shift Tensor - 0.3229 -0.0000 -0.0042 - -0.0000 89.1697 -0.0000 - -0.0042 -0.0000 79.0902 + 15.9365 0.0002 -0.0000 + 0.0002 15.9310 -0.0000 + -0.0000 -0.0000 1.7352 - isotropic = 56.1942 - anisotropy = 49.4632 + isotropic = 11.2009 + anisotropy = 7.1034 Principal Components and Axis System 1 2 3 - 89.1697 79.0902 0.3229 + 15.9365 15.9310 1.7352 - 1 -0.0000 -0.0001 1.0000 - 2 1.0000 0.0000 0.0000 - 3 -0.0000 1.0000 0.0001 + 1 0.9993 -0.0383 0.0000 + 2 0.0383 0.9993 0.0000 + 3 -0.0000 -0.0000 1.0000 - Task times cpu: 21.8s wall: 21.8s + Task times cpu: 905.5s wall: 945.4s NWChem Input Module @@ -5707,6 +5498,30 @@ NW-T:(dia,gauge,OO,OV,Totpar)(3,3)=( 0.182640 0.000001 -0.013880 78 array 0 => double precision dft_zora_Hyperfine: g_AtNr(1,1), handle: -928 + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 3229 3228 8.04e+06 6.66e+04 1.84e+06 953 0 5537 +number of processes/call 1.01e+00 2.15e+00 1.06e+00 0.00e+00 0.00e+00 +bytes total: 3.44e+09 3.03e+08 2.46e+09 2.34e+04 0.00e+00 4.43e+04 +bytes remote: 1.25e+08 4.76e+07 5.84e+08 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 9061696 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 34 73 + current total bytes 0 0 + maximum total bytes 14564312 24873784 + maximum total K-bytes 14565 24874 + maximum total M-bytes 15 25 CITATION @@ -5714,72 +5529,33 @@ NW-T:(dia,gauge,OO,OV,Totpar)(3,3)=( 0.182640 0.000001 -0.013880 78 Please cite the following reference when publishing results obtained with NWChem: - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, - V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, - J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, - J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, - C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, - K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, - J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, - V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, - B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, - S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, - A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, - D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, - J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, - A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, - R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, - D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, - V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, - A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, - D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, - A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, - and R. J. Harrison - "NWChem: Past, present, and future - J. Chem. Phys. 152, 184102 (2020) - doi:10.1063/5.0004997 + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, - N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, - J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, - A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, - S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, - V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, - J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, - A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, - D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, - A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, - M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, - J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, - J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, - M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, - J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, + V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, + M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, + R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, + R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, + J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 24.2s wall: 24.2s -MA_summarize_allocated_blocks: starting scan ... -heap block 'gridpts', handle 120, address 0x1e588f28: - type of elements: double precision - number of elements: 56980741 - address of client space: 0x1e588f80 - index for client space: 14761061 - total number of bytes: 455846024 -MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks -MA usage statistics: - - allocation statistics: - heap stack - ---- ----- - current number of blocks 1 0 - maximum number of blocks 50 77 - current total bytes 455846024 0 - maximum total bytes 457995088 22520824 - maximum total K-bytes 457996 22521 - maximum total M-bytes 458 23 + Total times cpu: 926.3s wall: 966.7s diff --git a/QA/tests/dft_napht_masvp/dft_napht_masvp.nw b/QA/tests/dft_napht_masvp/dft_napht_masvp.nw deleted file mode 100644 index 57a8add461..0000000000 --- a/QA/tests/dft_napht_masvp/dft_napht_masvp.nw +++ /dev/null @@ -1,34 +0,0 @@ - echo -start - title "naphthalene in ma-SVP basis set" - - geometry# units au - C 2.4044 0.7559 0.0000 - C 2.4328 -0.6584 0.0000 - C 1.2672 -1.3753 0.0000 - C 0.0142 -0.7050 0.0000 - C -0.0142 0.7048 0.0000 - C 1.2108 1.4252 0.0000 - C -1.2672 1.3754 0.0000 - C -2.4328 0.6585 0.0000 - C -2.4043 -0.7558 0.0000 - C -1.2108 -1.4254 0.0000 - H 3.3509 1.3062 0.0000 - H 3.4006 -1.1703 0.0000 - H 1.2810 -2.4710 0.0000 - H 1.1803 2.5206 0.0000 - H -1.2808 2.4710 0.0000 - H -3.4008 1.1701 0.0000 - H -3.3508 -1.3060 0.0000 - H -1.1805 -2.5207 0.0000 - end - - basis "ao basis" spherical - * library ma-svp - end - - dft - xc M06-2X - end - - task dft optimize diff --git a/QA/tests/dft_napht_masvp/dft_napht_masvp.out b/QA/tests/dft_napht_masvp/dft_napht_masvp.out deleted file mode 100644 index c4bed03a69..0000000000 --- a/QA/tests/dft_napht_masvp/dft_napht_masvp.out +++ /dev/null @@ -1,16841 +0,0 @@ - argument 1 = /Users/edo/nwchem/nwchem-hwloc/QA/tests/dft_napht_masvp/dft_napht_masvp.nw - NWChem w/ OpenMP: # of HW cores = 8 - NWChem w/ OpenMP: nprocs/node = 2 - NWChem w/ OpenMP: maximum threads = 2 - - - -============================== echo of input deck ============================== - echo -start - title "naphthalene in ma-SVP basis set" - - geometry# units au - C 2.4044 0.7559 0.0000 - C 2.4328 -0.6584 0.0000 - C 1.2672 -1.3753 0.0000 - C 0.0142 -0.7050 0.0000 - C -0.0142 0.7048 0.0000 - C 1.2108 1.4252 0.0000 - C -1.2672 1.3754 0.0000 - C -2.4328 0.6585 0.0000 - C -2.4043 -0.7558 0.0000 - C -1.2108 -1.4254 0.0000 - H 3.3509 1.3062 0.0000 - H 3.4006 -1.1703 0.0000 - H 1.2810 -2.4710 0.0000 - H 1.1803 2.5206 0.0000 - H -1.2808 2.4710 0.0000 - H -3.4008 1.1701 0.0000 - H -3.3508 -1.3060 0.0000 - H -1.1805 -2.5207 0.0000 - end - - basis "ao basis" spherical - * library ma-svp - end - - dft - xc M06-2X - end - - task dft optimize -================================================================================ - - - - - - - Northwest Computational Chemistry Package (NWChem) 7.3.1 - -------------------------------------------------------- - - - Environmental Molecular Sciences Laboratory - Pacific Northwest National Laboratory - Richland, WA 99352 - - Copyright (c) 1994-2025 - Pacific Northwest National Laboratory - Battelle Memorial Institute - - NWChem is an open-source computational chemistry package - distributed under the terms of the - Educational Community License (ECL) 2.0 - A copy of the license is included with this distribution - in the LICENSE.TXT file - - ACKNOWLEDGMENT - -------------- - - This software and its documentation were developed at the - EMSL at Pacific Northwest National Laboratory, a multiprogram - national laboratory, operated for the U.S. Department of Energy - by Battelle under Contract Number DE-AC05-76RL01830. Support - for this work was provided by the Department of Energy Office - of Biological and Environmental Research, Office of Basic - Energy Sciences, and the Office of Advanced Scientific Computing. - - - Job information - --------------- - - hostname = WD86392 - program = /Users/edo/nwchem/nwchem-hwloc/bin/MACX64/nwchem - date = Thu Apr 30 14:02:29 2026 - - compiled = Thu_Apr_23_11:50:52_2026 - source = /Users/edo/nwchem/nwchem-hwloc - nwchem branch = 7.3.1 - nwchem revision = v7.2.0-beta1-1834-g55511e7cce - ga revision = 5.9.2 - use scalapack = T - input = /Users/edo/nwchem/nwchem-hwloc/QA/tests/dft_napht_masvp/dft_napht_masvp.nw - prefix = dft_napht_masvp. - data base = ./dft_napht_masvp.db - status = startup - nproc = 4 - time left = -1s - - - - Memory information - ------------------ - - heap = 26214396 doubles = 200.0 Mbytes - stack = 26214401 doubles = 200.0 Mbytes - global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857597 doubles = 800.0 Mbytes - verify = yes - hardfail = no - - - Directory information - --------------------- - - 0 permanent = . - 0 scratch = . - - - - - NWChem Input Module - ------------------- - - - naphthalene in ma-SVP basis set - ------------------------------- - - Scaling coordinates for geometry "geometry" by 1.889725989 - (inverse scale = 0.529177249) - - D2H symmetry detected - - ------ - auto-z - ------ - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - - Geometry "geometry" -> "" - ------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.70729306 -2.41906526 0.00000000 - 2 C 6.0000 -0.70729306 -2.41906526 0.00000000 - 3 C 6.0000 -1.40060892 -1.23925169 0.00000000 - 4 C 6.0000 -0.70504301 0.00000000 0.00000000 - 5 C 6.0000 0.70504301 0.00000000 0.00000000 - 6 C 6.0000 1.40060892 -1.23925169 0.00000000 - 7 C 6.0000 1.40060892 1.23925169 0.00000000 - 8 C 6.0000 0.70729306 2.41906526 0.00000000 - 9 C 6.0000 -0.70729306 2.41906526 0.00000000 - 10 C 6.0000 -1.40060892 1.23925169 0.00000000 - 11 H 1.0000 1.23840086 -3.37645880 0.00000000 - 12 H 1.0000 -1.23840086 -3.37645880 0.00000000 - 13 H 1.0000 -2.49633081 -1.23090036 0.00000000 - 14 H 1.0000 2.49633081 -1.23090036 0.00000000 - 15 H 1.0000 2.49633081 1.23090036 0.00000000 - 16 H 1.0000 1.23840086 3.37645880 0.00000000 - 17 H 1.0000 -1.23840086 3.37645880 0.00000000 - 18 H 1.0000 -2.49633081 1.23090036 0.00000000 - - Atomic Mass - ----------- - - C 12.000000 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 458.7150556667 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0000000000 -0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name D2h - Group number 26 - Group order 8 - No. of unique centers 5 - - Symmetry unique atoms - - 1 3 4 11 13 - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value - ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 1.41459 - 2 Stretch 1 6 1.36845 - 3 Stretch 1 11 1.09484 - 4 Stretch 2 3 1.36845 - 5 Stretch 2 12 1.09484 - 6 Stretch 3 4 1.42111 - 7 Stretch 3 13 1.09575 - 8 Stretch 4 5 1.41009 - 9 Stretch 4 10 1.42111 - 10 Stretch 5 6 1.42111 - 11 Stretch 5 7 1.42111 - 12 Stretch 6 14 1.09575 - 13 Stretch 7 8 1.36845 - 14 Stretch 7 15 1.09575 - 15 Stretch 8 9 1.41459 - 16 Stretch 8 16 1.09484 - 17 Stretch 9 10 1.36845 - 18 Stretch 9 17 1.09484 - 19 Stretch 10 18 1.09575 - 20 Bend 1 2 3 120.44057 - 21 Bend 1 2 12 119.01904 - 22 Bend 1 6 5 120.25485 - 23 Bend 1 6 14 120.87725 - 24 Bend 2 1 6 120.44057 - 25 Bend 2 1 11 119.01904 - 26 Bend 2 3 4 120.25485 - 27 Bend 2 3 13 120.87725 - 28 Bend 3 2 12 120.54040 - 29 Bend 3 4 5 119.30458 - 30 Bend 3 4 10 121.39084 - 31 Bend 4 3 13 118.86789 - 32 Bend 4 5 6 119.30458 - 33 Bend 4 5 7 119.30458 - 34 Bend 4 10 9 120.25485 - 35 Bend 4 10 18 118.86789 - 36 Bend 5 4 10 119.30458 - 37 Bend 5 6 14 118.86789 - 38 Bend 5 7 8 120.25485 - 39 Bend 5 7 15 118.86789 - 40 Bend 6 1 11 120.54040 - 41 Bend 6 5 7 121.39084 - 42 Bend 7 8 9 120.44057 - 43 Bend 7 8 16 120.54040 - 44 Bend 8 7 15 120.87725 - 45 Bend 8 9 10 120.44057 - 46 Bend 8 9 17 119.01904 - 47 Bend 9 8 16 119.01904 - 48 Bend 9 10 18 120.87725 - 49 Bend 10 9 17 120.54040 - 50 Torsion 1 2 3 4 0.00000 - 51 Torsion 1 2 3 13 180.00000 - 52 Torsion 1 6 5 4 0.00000 - 53 Torsion 1 6 5 7 180.00000 - 54 Torsion 2 1 6 5 0.00000 - 55 Torsion 2 1 6 14 180.00000 - 56 Torsion 2 3 4 5 0.00000 - 57 Torsion 2 3 4 10 180.00000 - 58 Torsion 3 2 1 6 0.00000 - 59 Torsion 3 2 1 11 180.00000 - 60 Torsion 3 4 5 6 0.00000 - 61 Torsion 3 4 5 7 180.00000 - 62 Torsion 3 4 10 9 180.00000 - 63 Torsion 3 4 10 18 0.00000 - 64 Torsion 4 3 2 12 180.00000 - 65 Torsion 4 5 6 14 180.00000 - 66 Torsion 4 5 7 8 0.00000 - 67 Torsion 4 5 7 15 180.00000 - 68 Torsion 4 10 9 8 0.00000 - 69 Torsion 4 10 9 17 180.00000 - 70 Torsion 5 4 3 13 180.00000 - 71 Torsion 5 4 10 9 0.00000 - 72 Torsion 5 4 10 18 180.00000 - 73 Torsion 5 6 1 11 180.00000 - 74 Torsion 5 7 8 9 0.00000 - 75 Torsion 5 7 8 16 180.00000 - 76 Torsion 6 1 2 12 180.00000 - 77 Torsion 6 5 4 10 180.00000 - 78 Torsion 6 5 7 8 180.00000 - 79 Torsion 6 5 7 15 0.00000 - 80 Torsion 7 5 4 10 -0.00000 - 81 Torsion 7 5 6 14 0.00000 - 82 Torsion 7 8 9 10 0.00000 - 83 Torsion 7 8 9 17 180.00000 - 84 Torsion 8 9 10 18 180.00000 - 85 Torsion 9 8 7 15 180.00000 - 86 Torsion 10 4 3 13 0.00000 - 87 Torsion 10 9 8 16 180.00000 - 88 Torsion 11 1 2 12 0.00000 - 89 Torsion 11 1 6 14 0.00000 - 90 Torsion 12 2 3 13 0.00000 - 91 Torsion 15 7 8 16 0.00000 - 92 Torsion 16 8 9 17 -0.00000 - 93 Torsion 17 9 10 18 0.00000 - - - XYZ format geometry - ------------------- - 18 - geometry - C 0.70729306 -2.41906526 0.00000000 - C -0.70729306 -2.41906526 0.00000000 - C -1.40060892 -1.23925169 0.00000000 - C -0.70504301 0.00000000 0.00000000 - C 0.70504301 0.00000000 0.00000000 - C 1.40060892 -1.23925169 0.00000000 - C 1.40060892 1.23925169 0.00000000 - C 0.70729306 2.41906526 0.00000000 - C -0.70729306 2.41906526 0.00000000 - C -1.40060892 1.23925169 0.00000000 - H 1.23840086 -3.37645880 0.00000000 - H -1.23840086 -3.37645880 0.00000000 - H -2.49633081 -1.23090036 0.00000000 - H 2.49633081 -1.23090036 0.00000000 - H 2.49633081 1.23090036 0.00000000 - H 1.23840086 3.37645880 0.00000000 - H -1.23840086 3.37645880 0.00000000 - H -2.49633081 1.23090036 0.00000000 - - ============================================================================== - internuclear distances - ------------------------------------------------------------------------------ - center one | center two | atomic units | angstroms - ------------------------------------------------------------------------------ - 2 C | 1 C | 2.67318 | 1.41459 - 3 C | 2 C | 2.58599 | 1.36845 - 4 C | 3 C | 2.68551 | 1.42111 - 5 C | 4 C | 2.66468 | 1.41009 - 6 C | 1 C | 2.58599 | 1.36845 - 6 C | 5 C | 2.68551 | 1.42111 - 7 C | 5 C | 2.68551 | 1.42111 - 8 C | 7 C | 2.58599 | 1.36845 - 9 C | 8 C | 2.67318 | 1.41459 - 10 C | 4 C | 2.68551 | 1.42111 - 10 C | 9 C | 2.58599 | 1.36845 - 11 H | 1 C | 2.06895 | 1.09484 - 12 H | 2 C | 2.06895 | 1.09484 - 13 H | 3 C | 2.07067 | 1.09575 - 14 H | 6 C | 2.07067 | 1.09575 - 15 H | 7 C | 2.07067 | 1.09575 - 16 H | 8 C | 2.06895 | 1.09484 - 17 H | 9 C | 2.06895 | 1.09484 - 18 H | 10 C | 2.07067 | 1.09575 - ------------------------------------------------------------------------------ - number of included internuclear distances: 19 - ============================================================================== - - - - ============================================================================== - internuclear angles - ------------------------------------------------------------------------------ - center 1 | center 2 | center 3 | degrees - ------------------------------------------------------------------------------ - 2 C | 1 C | 6 C | 120.44 - 2 C | 1 C | 11 H | 119.02 - 6 C | 1 C | 11 H | 120.54 - 1 C | 2 C | 3 C | 120.44 - 1 C | 2 C | 12 H | 119.02 - 3 C | 2 C | 12 H | 120.54 - 2 C | 3 C | 4 C | 120.25 - 2 C | 3 C | 13 H | 120.88 - 4 C | 3 C | 13 H | 118.87 - 3 C | 4 C | 5 C | 119.30 - 3 C | 4 C | 10 C | 121.39 - 5 C | 4 C | 10 C | 119.30 - 4 C | 5 C | 6 C | 119.30 - 4 C | 5 C | 7 C | 119.30 - 6 C | 5 C | 7 C | 121.39 - 1 C | 6 C | 5 C | 120.25 - 1 C | 6 C | 14 H | 120.88 - 5 C | 6 C | 14 H | 118.87 - 5 C | 7 C | 8 C | 120.25 - 5 C | 7 C | 15 H | 118.87 - 8 C | 7 C | 15 H | 120.88 - 7 C | 8 C | 9 C | 120.44 - 7 C | 8 C | 16 H | 120.54 - 9 C | 8 C | 16 H | 119.02 - 8 C | 9 C | 10 C | 120.44 - 8 C | 9 C | 17 H | 119.02 - 10 C | 9 C | 17 H | 120.54 - 4 C | 10 C | 9 C | 120.25 - 4 C | 10 C | 18 H | 118.87 - 9 C | 10 C | 18 H | 120.88 - ------------------------------------------------------------------------------ - number of included internuclear angles: 30 - ============================================================================== - - - - - - Summary of "ao basis" -> "" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - * ma-svp on all atoms - - - - - NWChem Geometry Optimization - ---------------------------- - - - - - naphthalene in ma-SVP basis set - - - no constraints, skipping 0.0000000000000000 - maximum gradient threshold (gmax) = 0.000450 - rms gradient threshold (grms) = 0.000300 - maximum cartesian step threshold (xmax) = 0.001800 - rms cartesian step threshold (xrms) = 0.001200 - fixed trust radius (trust) = 0.300000 - maximum step size to saddle (sadstp) = 0.100000 - energy precision (eprec) = 5.0D-06 - maximum number of steps (nptopt) = 40 - initial hessian option (inhess) = 0 - line search option (linopt) = 1 - hessian update option (modupd) = 1 - saddle point option (modsad) = 0 - initial eigen-mode to follow (moddir) = 0 - initial variable to follow (vardir) = 0 - follow first negative mode (firstneg) = T - apply conjugacy (opcg) = F - source of zmatrix = autoz - - - ------------------- - Energy Minimization - ------------------- - - - Names of Z-matrix variables - 1 2 3 4 5 - 6 7 8 9 10 - 11 12 13 14 15 - 16 17 18 19 20 - 21 22 23 24 25 - 26 27 28 29 30 - 31 32 33 34 35 - 36 37 38 39 40 - 41 42 43 44 45 - 46 47 48 49 50 - 51 52 53 54 55 - 56 57 58 59 60 - 61 62 63 64 65 - 66 67 68 69 70 - 71 72 73 74 75 - 76 77 78 79 80 - 81 82 83 84 85 - 86 87 88 89 90 - 91 92 93 - - Variables with the same non-blank name are constrained to be equal - - - Using diagonal initial Hessian - Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 - - -------- - Step 0 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.70729306 -2.41906526 0.00000000 - 2 C 6.0000 -0.70729306 -2.41906526 0.00000000 - 3 C 6.0000 -1.40060892 -1.23925169 0.00000000 - 4 C 6.0000 -0.70504301 0.00000000 0.00000000 - 5 C 6.0000 0.70504301 0.00000000 0.00000000 - 6 C 6.0000 1.40060892 -1.23925169 0.00000000 - 7 C 6.0000 1.40060892 1.23925169 0.00000000 - 8 C 6.0000 0.70729306 2.41906526 0.00000000 - 9 C 6.0000 -0.70729306 2.41906526 0.00000000 - 10 C 6.0000 -1.40060892 1.23925169 0.00000000 - 11 H 1.0000 1.23840086 -3.37645880 0.00000000 - 12 H 1.0000 -1.23840086 -3.37645880 0.00000000 - 13 H 1.0000 -2.49633081 -1.23090036 0.00000000 - 14 H 1.0000 2.49633081 -1.23090036 0.00000000 - 15 H 1.0000 2.49633081 1.23090036 0.00000000 - 16 H 1.0000 1.23840086 3.37645880 0.00000000 - 17 H 1.0000 -1.23840086 3.37645880 0.00000000 - 18 H 1.0000 -2.49633081 1.23090036 0.00000000 - - Atomic Mass - ----------- - - C 12.000000 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 458.7150556667 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0000000000 -0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name D2h - Group number 26 - Group order 8 - No. of unique centers 5 - - Symmetry unique atoms - - 1 3 4 11 13 - - - NWChem DFT Module - ----------------- - - - naphthalene in ma-SVP basis set - - - Basis "ao basis" -> "ao basis" (spherical) - ----- - C (Carbon) - ---------- - Exponent Coefficients - -------------- --------------------------------------------------------- - 1 S 1.23840170E+03 0.005457 - 1 S 1.86290050E+02 0.040638 - 1 S 4.22511760E+01 0.180256 - 1 S 1.16765580E+01 0.463151 - 1 S 3.59305060E+00 0.440872 - - 2 S 4.02451470E-01 1.000000 - - 3 S 1.30901830E-01 1.000000 - - 4 P 9.46809710E+00 0.038388 - 4 P 2.01035450E+00 0.211170 - 4 P 5.47710050E-01 0.513282 - - 5 P 1.52686140E-01 1.000000 - - 6 D 8.00000000E-01 1.000000 - - 7 S 4.36339420E-02 1.000000 - - 8 P 5.08953790E-02 1.000000 - - H (Hydrogen) - ------------ - Exponent Coefficients - -------------- --------------------------------------------------------- - 1 S 1.30107010E+01 0.019682 - 1 S 1.96225720E+00 0.137965 - 1 S 4.44537960E-01 0.478319 - - 2 S 1.21949620E-01 1.000000 - - 3 P 8.00000000E-01 1.000000 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C ma-svp 8 18 4s3p1d - H ma-svp 3 5 2s1p - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C ma-svp 8 18 4s3p1d - H ma-svp 3 5 2s1p - - - Symmetry analysis of basis - -------------------------- - - ag 43 - au 13 - b1g 38 - b1u 16 - b2g 16 - b2u 38 - b3g 13 - b3u 43 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 18 - No. of electrons : 68 - Alpha electrons : 34 - Beta electrons : 34 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 220 - number of shells: 104 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06-2X Method XC Functional - Hartree-Fock (Exact) Exchange 0.540 - M06-2X Exchange Functional 1.000 - M06-2X Correlation Potential 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 15.0 434 - H 0.35 45 16.0 434 - Grid pruning is: on - Number of quadrature shells: 237 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - WARNING : Found 2 linear dependencies - S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 2.37007E-06 - Largest S eigenvalue : 3.77607E-06 - - - !! The overlap matrix has 2 vectors deemed linearly dependent with - eigenvalues: - 2.37D-06 3.78D-06 - - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -380.25046868 - - Non-variational initial energy - ------------------------------ - - Total energy = -387.913544 - 1-e energy = -1418.399090 - 2-e energy = 571.770490 - HOMO = -0.265258 - LUMO = -0.064965 - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 ag 2 b2u 3 b3u 4 ag 5 b1g - 6 b3u 7 b2u 8 ag 9 b1g 10 b3u - 11 ag 12 b2u 13 b3u 14 ag 15 b1g - 16 b2u 17 b3u 18 ag 19 b1g 20 b2u - 21 ag 22 b3u 23 ag 24 b1u 25 b1g - 26 b2u 27 b3u 28 b3g 29 b2u 30 b1g - 31 ag 32 b2g 33 b1u 34 au 35 b3g - 36 b2g 37 b1u 38 ag 39 b2u 40 b3u - 41 ag 42 b1g 43 ag 44 au - - Time after variat. SCF: 0.9 - Time prior to 1st pass: 0.9 - - Grid_pts file = ./dft_napht_masvp.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 11 Max. recs in file = 253312716 - - Grid integrated density: 67.992525524242 - Requested integration accuracy: 0.10E-05 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 242 - Stack Space remaining (MW): 26.21 26212740 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -385.3711800374 -8.44D+02 1.27D-02 4.43D-01 1.7 - d= 0,ls=0.0,diis 2 -385.4433428795 -7.22D-02 2.91D-03 1.40D-02 2.5 - d= 0,ls=0.0,diis 3 -385.4451339888 -1.79D-03 7.57D-04 3.98D-03 3.4 - d= 0,ls=0.0,diis 4 -385.4445452511 5.89D-04 9.21D-04 6.49D-04 4.2 - d= 0,ls=0.0,diis 5 -385.4446544024 -1.09D-04 5.03D-04 6.71D-05 5.1 - Resetting Diis - d= 0,ls=0.0,diis 6 -385.4446670957 -1.27D-05 1.52D-04 1.39D-05 5.9 - d= 0,ls=0.0,diis 7 -385.4446690952 -2.00D-06 5.85D-05 1.18D-06 6.7 - d= 0,ls=0.0,diis 8 -385.4446690638 3.14D-08 8.37D-06 1.60D-06 7.5 - - - Total DFT energy = -385.444669063794 - One electron energy = -1427.051327058371 - Coulomb energy = 639.853021753295 - Exchange-Corr. energy = -56.961419425411 - Nuclear repulsion energy = 458.715055666693 - - Numeric. integr. density = 67.999992994345 - - Total iterative time = 6.6s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 9.0 9.0 - au 1.0 1.0 - b1g 6.0 6.0 - b1u 2.0 2.0 - b2g 1.0 1.0 - b2u 7.0 7.0 - b3g 1.0 1.0 - b3u 7.0 7.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.056752D+01 Symmetry=ag - MO Center= 1.2D-16, 3.9D-18, 3.7D-37, r^2= 5.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 0.696645 4 C s 73 0.696645 5 C s - 69 -0.122541 4 C s 87 -0.122541 5 C s - 51 0.060334 3 C s 105 0.060334 6 C s - 123 0.060334 7 C s 177 0.060334 10 C s - 37 0.045698 3 C s 91 0.045698 6 C s - - Vector 2 Occ=2.000000D+00 E=-1.056687D+01 Symmetry=b3u - MO Center= 9.8D-17, -2.5D-18, -9.7D-37, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 0.695193 4 C s 73 -0.695193 5 C s - 70 -0.064853 4 C px 88 -0.064853 5 C px - 37 0.053684 3 C s 91 -0.053684 6 C s - 109 -0.053684 7 C s 163 0.053684 10 C s - 56 0.032508 4 C s 74 -0.032508 5 C s - - Vector 3 Occ=2.000000D+00 E=-1.056324D+01 Symmetry=b2u - MO Center= 1.4D-17, 4.6D-16, -1.0D-34, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.442595 3 C s 91 0.442595 6 C s - 109 -0.442595 7 C s 163 -0.442595 10 C s - 1 0.220953 1 C s 19 0.220953 2 C s - 127 -0.220953 8 C s 145 -0.220953 9 C s - 51 -0.068077 3 C s 105 -0.068077 6 C s - - Vector 4 Occ=2.000000D+00 E=-1.056320D+01 Symmetry=b1g - MO Center= -2.5D-12, -2.1D-11, 5.0D-18, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.474887 3 C s 91 -0.474887 6 C s - 109 0.474887 7 C s 163 -0.474887 10 C s - 1 -0.138136 1 C s 19 0.138136 2 C s - 127 0.138136 8 C s 145 -0.138136 9 C s - 71 -0.078840 4 C py 89 0.078840 5 C py - - Vector 5 Occ=2.000000D+00 E=-1.056319D+01 Symmetry=ag - MO Center= -1.8D-16, -2.5D-16, 5.1D-29, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.439648 3 C s 91 0.439648 6 C s - 109 0.439648 7 C s 163 0.439648 10 C s - 1 0.222936 1 C s 19 0.222936 2 C s - 127 0.222936 8 C s 145 0.222936 9 C s - 69 -0.076559 4 C s 87 -0.076559 5 C s - - Vector 6 Occ=2.000000D+00 E=-1.056315D+01 Symmetry=b3u - MO Center= -7.7D-17, 2.2D-11, -3.3D-29, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.471923 3 C s 91 -0.471923 6 C s - 109 -0.471923 7 C s 163 0.471923 10 C s - 1 -0.137954 1 C s 19 0.137954 2 C s - 127 -0.137954 8 C s 145 0.137954 9 C s - 55 -0.075410 4 C s 73 0.075410 5 C s - - Vector 7 Occ=2.000000D+00 E=-1.056216D+01 Symmetry=b2u - MO Center= -6.8D-13, -4.3D-10, 5.7D-17, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.442605 1 C s 19 0.442605 2 C s - 127 -0.442605 8 C s 145 -0.442605 9 C s - 37 -0.220775 3 C s 91 -0.220775 6 C s - 109 0.220775 7 C s 163 0.220775 10 C s - 15 -0.026980 1 C s 33 -0.026980 2 C s - - Vector 8 Occ=2.000000D+00 E=-1.056214D+01 Symmetry=ag - MO Center= -9.8D-17, 4.3D-10, -3.1D-28, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.441637 1 C s 19 0.441637 2 C s - 127 0.441637 8 C s 145 0.441637 9 C s - 37 -0.222020 3 C s 91 -0.222020 6 C s - 109 -0.222020 7 C s 163 -0.222020 10 C s - 51 0.046562 3 C s 69 -0.046463 4 C s - - Vector 9 Occ=2.000000D+00 E=-1.056165D+01 Symmetry=b1g - MO Center= 3.1D-12, 5.9D-10, 3.0D-19, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.474795 1 C s 19 -0.474795 2 C s - 127 -0.474795 8 C s 145 0.474795 9 C s - 37 0.137947 3 C s 91 -0.137947 6 C s - 109 0.137947 7 C s 163 -0.137947 10 C s - 53 0.084015 3 C py 107 -0.084015 6 C py - - Vector 10 Occ=2.000000D+00 E=-1.056163D+01 Symmetry=b3u - MO Center= 7.4D-17, -5.9D-10, -5.9D-28, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.474835 1 C s 19 -0.474835 2 C s - 127 0.474835 8 C s 145 -0.474835 9 C s - 37 0.137701 3 C s 91 -0.137701 6 C s - 109 -0.137701 7 C s 163 0.137701 10 C s - 70 -0.090107 4 C px 88 -0.090107 5 C px - - Vector 11 Occ=2.000000D+00 E=-9.791824D-01 Symmetry=ag - MO Center= -2.1D-16, 1.8D-16, 3.3D-32, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 0.256771 4 C s 74 0.256771 5 C s - 69 0.184377 4 C s 87 0.184377 5 C s - 38 0.161500 3 C s 92 0.161500 6 C s - 110 0.161500 7 C s 164 0.161500 10 C s - 55 -0.134590 4 C s 73 -0.134590 5 C s - - Vector 12 Occ=2.000000D+00 E=-9.207379D-01 Symmetry=b2u - MO Center= 5.7D-15, 1.6D-14, 2.9D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.224878 1 C s 20 0.224878 2 C s - 128 -0.224878 8 C s 146 -0.224878 9 C s - 38 0.158596 3 C s 92 0.158596 6 C s - 110 -0.158596 7 C s 164 -0.158596 10 C s - 1 -0.116716 1 C s 19 -0.116716 2 C s - - Vector 13 Occ=2.000000D+00 E=-8.672879D-01 Symmetry=b3u - MO Center= -2.1D-17, 3.1D-16, 2.6D-32, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 0.228892 3 C s 92 -0.228892 6 C s - 110 -0.228892 7 C s 164 0.228892 10 C s - 56 0.200134 4 C s 74 -0.200134 5 C s - 70 -0.144557 4 C px 88 -0.144557 5 C px - 37 -0.116595 3 C s 91 0.116595 6 C s - - Vector 14 Occ=2.000000D+00 E=-8.322843D-01 Symmetry=ag - MO Center= -8.2D-16, -1.4D-14, -4.9D-18, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 -0.245185 4 C s 74 -0.245185 5 C s - 2 0.230735 1 C s 20 0.230735 2 C s - 128 0.230735 8 C s 146 0.230735 9 C s - 55 0.120383 4 C s 73 0.120383 5 C s - 1 -0.116486 1 C s 19 -0.116486 2 C s - - Vector 15 Occ=2.000000D+00 E=-8.082214D-01 Symmetry=b1g - MO Center= -1.5D-14, 1.7D-14, 1.3D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.284100 4 C py 89 -0.284100 5 C py - 38 -0.234281 3 C s 92 0.234281 6 C s - 110 -0.234281 7 C s 164 0.234281 10 C s - 2 0.160746 1 C s 20 -0.160746 2 C s - 128 -0.160746 8 C s 146 0.160746 9 C s - - Vector 16 Occ=2.000000D+00 E=-7.069875D-01 Symmetry=b2u - MO Center= 1.4D-14, -8.9D-15, -1.4D-16, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 -0.195639 3 C s 105 -0.195639 6 C s - 123 0.195639 7 C s 177 0.195639 10 C s - 38 0.184965 3 C s 92 0.184965 6 C s - 110 -0.184965 7 C s 164 -0.184965 10 C s - 59 -0.159813 4 C py 77 -0.159813 5 C py - - Vector 17 Occ=2.000000D+00 E=-6.917687D-01 Symmetry=b3u - MO Center= 4.0D-15, -2.4D-14, 7.9D-17, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 0.199364 4 C s 74 -0.199364 5 C s - 2 0.187785 1 C s 20 -0.187785 2 C s - 128 0.187785 8 C s 146 -0.187785 9 C s - 41 0.169036 3 C py 95 -0.169036 6 C py - 113 0.169036 7 C py 167 -0.169036 10 C py - - Vector 18 Occ=2.000000D+00 E=-6.793079D-01 Symmetry=ag - MO Center= 5.3D-16, 1.1D-14, -3.5D-30, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 0.202886 4 C px 76 -0.202886 5 C px - 38 -0.170458 3 C s 92 -0.170458 6 C s - 110 -0.170458 7 C s 164 -0.170458 10 C s - 69 -0.158638 4 C s 87 -0.158638 5 C s - 56 0.140525 4 C s 74 0.140525 5 C s - - Vector 19 Occ=2.000000D+00 E=-5.927379D-01 Symmetry=b2u - MO Center= 1.5D-14, 1.9D-14, -1.9D-16, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.184491 3 C s 105 0.184491 6 C s - 123 -0.184491 7 C s 177 -0.184491 10 C s - 40 0.153575 3 C px 94 -0.153575 6 C px - 112 0.153575 7 C px 166 -0.153575 10 C px - 4 -0.146766 1 C px 22 0.146766 2 C px - - Vector 20 Occ=2.000000D+00 E=-5.799018D-01 Symmetry=b1g - MO Center= -1.1D-14, 7.0D-15, 9.5D-30, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.344919 3 C s 93 -0.344919 6 C s - 111 0.344919 7 C s 165 -0.344919 10 C s - 3 0.284600 1 C s 21 -0.284600 2 C s - 129 -0.284600 8 C s 147 0.284600 9 C s - 71 0.182096 4 C py 89 -0.182096 5 C py - - Vector 21 Occ=2.000000D+00 E=-5.704519D-01 Symmetry=ag - MO Center= -2.7D-15, -8.3D-15, -1.0D-16, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.213284 1 C py 23 0.213284 2 C py - 131 -0.213284 8 C py 149 -0.213284 9 C py - 41 -0.144997 3 C py 95 -0.144997 6 C py - 113 0.144997 7 C py 167 0.144997 10 C py - 57 -0.137955 4 C s 75 -0.137955 5 C s - - Vector 22 Occ=2.000000D+00 E=-5.175426D-01 Symmetry=b3u - MO Center= 7.7D-16, -4.2D-17, -8.7D-32, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 0.398662 4 C s 75 -0.398662 5 C s - 70 0.228641 4 C px 88 0.228641 5 C px - 40 0.213783 3 C px 94 0.213783 6 C px - 112 0.213783 7 C px 166 0.213783 10 C px - 191 -0.205684 13 H s 196 0.205684 14 H s - - Vector 23 Occ=2.000000D+00 E=-5.151132D-01 Symmetry=ag - MO Center= -3.3D-15, -1.1D-14, -1.6D-31, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 0.249949 4 C px 76 -0.249949 5 C px - 4 0.221944 1 C px 22 -0.221944 2 C px - 130 0.221944 8 C px 148 -0.221944 9 C px - 57 0.154247 4 C s 75 0.154247 5 C s - 181 0.117520 11 H s 186 0.117520 12 H s - - Vector 24 Occ=2.000000D+00 E=-4.871899D-01 Symmetry=b1g - MO Center= -9.3D-15, -5.6D-16, -7.9D-33, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.238132 3 C px 94 0.238132 6 C px - 112 -0.238132 7 C px 166 -0.238132 10 C px - 71 0.225366 4 C py 89 -0.225366 5 C py - 191 -0.193796 13 H s 196 0.193796 14 H s - 201 -0.193796 15 H s 216 0.193796 18 H s - - Vector 25 Occ=2.000000D+00 E=-4.863723D-01 Symmetry=b2u - MO Center= 2.2D-16, -1.1D-15, -7.0D-32, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 59 -0.224845 4 C py 77 -0.224845 5 C py - 41 0.213276 3 C py 95 0.213276 6 C py - 113 0.213276 7 C py 167 0.213276 10 C py - 5 -0.190676 1 C py 23 -0.190676 2 C py - 131 -0.190676 8 C py 149 -0.190676 9 C py - - Vector 26 Occ=2.000000D+00 E=-4.711903D-01 Symmetry=b1u - MO Center= -3.9D-17, 7.8D-17, 8.5D-17, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.243905 4 C pz 78 0.243905 5 C pz - 42 0.164740 3 C pz 96 0.164740 6 C pz - 114 0.164740 7 C pz 168 0.164740 10 C pz - 6 0.135147 1 C pz 24 0.135147 2 C pz - 132 0.135147 8 C pz 150 0.135147 9 C pz - - Vector 27 Occ=2.000000D+00 E=-4.666299D-01 Symmetry=b3u - MO Center= 1.7D-15, 1.2D-16, -1.4D-31, r^2= 9.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.218351 1 C py 23 -0.218351 2 C py - 131 -0.218351 8 C py 149 0.218351 9 C py - 181 -0.205026 11 H s 186 0.205026 12 H s - 206 -0.205026 16 H s 211 0.205026 17 H s - 39 -0.203492 3 C s 93 0.203492 6 C s - - Vector 28 Occ=2.000000D+00 E=-4.334210D-01 Symmetry=b2u - MO Center= -3.6D-15, 1.3D-14, -1.7D-16, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.242018 1 C px 22 -0.242018 2 C px - 130 -0.242018 8 C px 148 0.242018 9 C px - 191 -0.149156 13 H s 196 -0.149156 14 H s - 201 0.149156 15 H s 216 0.149156 18 H s - 40 0.146132 3 C px 94 -0.146132 6 C px - - Vector 29 Occ=2.000000D+00 E=-3.997606D-01 Symmetry=b3g - MO Center= -2.6D-16, -3.5D-15, -1.0D-16, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.236365 1 C pz 24 0.236365 2 C pz - 132 -0.236365 8 C pz 150 -0.236365 9 C pz - 42 0.156213 3 C pz 96 0.156213 6 C pz - 114 -0.156213 7 C pz 168 -0.156213 10 C pz - 9 0.135678 1 C pz 27 0.135678 2 C pz - - Vector 30 Occ=2.000000D+00 E=-3.991048D-01 Symmetry=b1g - MO Center= 1.9D-15, 8.3D-16, -8.3D-28, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.229092 3 C py 95 -0.229092 6 C py - 113 -0.229092 7 C py 167 0.229092 10 C py - 59 -0.225721 4 C py 77 0.225721 5 C py - 5 0.185799 1 C py 23 -0.185799 2 C py - 131 0.185799 8 C py 149 -0.185799 9 C py - - Vector 31 Occ=2.000000D+00 E=-3.944922D-01 Symmetry=ag - MO Center= 1.3D-15, -1.3D-14, -3.1D-18, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 0.275648 4 C px 76 -0.275648 5 C px - 191 0.170268 13 H s 196 0.170268 14 H s - 201 0.170268 15 H s 216 0.170268 18 H s - 4 -0.169033 1 C px 22 0.169033 2 C px - 130 -0.169033 8 C px 148 0.169033 9 C px - - Vector 32 Occ=2.000000D+00 E=-3.502227D-01 Symmetry=b2g - MO Center= 2.9D-17, -1.2D-16, -7.5D-18, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.233683 3 C pz 96 -0.233683 6 C pz - 114 -0.233683 7 C pz 168 0.233683 10 C pz - 60 0.193657 4 C pz 78 -0.193657 5 C pz - 45 0.146711 3 C pz 99 -0.146711 6 C pz - 117 -0.146711 7 C pz 171 0.146711 10 C pz - - Vector 33 Occ=2.000000D+00 E=-3.020564D-01 Symmetry=b1u - MO Center= -4.5D-16, 3.4D-15, 1.1D-16, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.270590 4 C pz 78 0.270590 5 C pz - 6 -0.234077 1 C pz 24 -0.234077 2 C pz - 132 -0.234077 8 C pz 150 -0.234077 9 C pz - 63 0.190419 4 C pz 81 0.190419 5 C pz - 9 -0.160351 1 C pz 27 -0.160351 2 C pz - - Vector 34 Occ=2.000000D+00 E=-2.724507D-01 Symmetry=au - MO Center= -3.2D-16, 3.8D-15, -1.8D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.254915 3 C pz 96 -0.254915 6 C pz - 114 0.254915 7 C pz 168 -0.254915 10 C pz - 45 0.185663 3 C pz 99 -0.185663 6 C pz - 117 0.185663 7 C pz 171 -0.185663 10 C pz - 6 -0.168407 1 C pz 24 0.168407 2 C pz - - Vector 35 Occ=0.000000D+00 E=-1.837746D-02 Symmetry=b3g - MO Center= 2.8D-16, 2.0D-14, -1.7D-15, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.285948 3 C pz 99 0.285948 6 C pz - 117 -0.285948 7 C pz 171 -0.285948 10 C pz - 42 0.257161 3 C pz 54 0.257890 3 C pz - 96 0.257161 6 C pz 108 0.257890 6 C pz - 114 -0.257161 7 C pz 126 -0.257890 7 C pz - - Vector 36 Occ=0.000000D+00 E= 9.919305D-03 Symmetry=b2g - MO Center= 8.9D-16, 3.4D-15, -8.0D-16, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.415171 4 C pz 90 -0.415171 5 C pz - 18 0.383985 1 C pz 36 -0.383985 2 C pz - 144 0.383985 8 C pz 162 -0.383985 9 C pz - 63 0.344325 4 C pz 81 -0.344325 5 C pz - 9 0.283723 1 C pz 27 -0.283723 2 C pz - - Vector 37 Occ=0.000000D+00 E= 1.919079D-02 Symmetry=ag - MO Center= -3.2D-15, 9.2D-15, -4.4D-17, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 8.434922 4 C s 87 8.434922 5 C s - 51 -5.104025 3 C s 105 -5.104025 6 C s - 123 -5.104025 7 C s 177 -5.104025 10 C s - 70 -2.922948 4 C px 88 2.922948 5 C px - 53 -1.294743 3 C py 107 -1.294743 6 C py - - Vector 38 Occ=0.000000D+00 E= 2.521494D-02 Symmetry=b2u - MO Center= 8.4D-12, -3.6D-12, 2.6D-15, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.259428 1 C s 33 6.259428 2 C s - 141 -6.259428 8 C s 159 -6.259428 9 C s - 51 -4.606617 3 C s 105 -4.606617 6 C s - 123 4.606617 7 C s 177 4.606617 10 C s - 53 2.939774 3 C py 107 2.939774 6 C py - - Vector 39 Occ=0.000000D+00 E= 2.621324D-02 Symmetry=b3u - MO Center= 2.3D-14, -1.1D-15, -5.8D-16, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 4.970655 4 C px 88 4.970655 5 C px - 15 -3.819145 1 C s 33 3.819145 2 C s - 141 -3.819145 8 C s 159 3.819145 9 C s - 51 3.692304 3 C s 105 -3.692304 6 C s - 123 -3.692304 7 C s 177 3.692304 10 C s - - Vector 40 Occ=0.000000D+00 E= 3.693883D-02 Symmetry=b1u - MO Center= 1.2D-15, -1.6D-14, -9.3D-19, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 0.741018 3 C pz 108 0.741018 6 C pz - 126 0.741018 7 C pz 180 0.741018 10 C pz - 72 -0.654838 4 C pz 90 -0.654838 5 C pz - 63 -0.251114 4 C pz 81 -0.251114 5 C pz - 18 -0.243902 1 C pz 36 -0.243902 2 C pz - - Vector 41 Occ=0.000000D+00 E= 4.684766D-02 Symmetry=b1g - MO Center= -8.2D-12, -4.8D-14, -2.1D-17, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 9.874555 4 C py 89 -9.874555 5 C py - 15 -6.312688 1 C s 33 6.312688 2 C s - 141 6.312688 8 C s 159 -6.312688 9 C s - 53 4.830871 3 C py 107 -4.830871 6 C py - 125 -4.830871 7 C py 179 4.830871 10 C py - - Vector 42 Occ=0.000000D+00 E= 4.731146D-02 Symmetry=ag - MO Center= 8.0D-14, 3.7D-12, 3.9D-17, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 11.781747 3 C s 105 11.781747 6 C s - 123 11.781747 7 C s 177 11.781747 10 C s - 69 -9.840575 4 C s 87 -9.840575 5 C s - 15 -6.885864 1 C s 33 -6.885864 2 C s - 141 -6.885864 8 C s 159 -6.885864 9 C s - - Vector 43 Occ=0.000000D+00 E= 6.632810D-02 Symmetry=ag - MO Center= -2.8D-14, 1.8D-13, 1.7D-18, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 14.253131 4 C s 87 14.253131 5 C s - 51 -7.509590 3 C s 105 -7.509590 6 C s - 123 -7.509590 7 C s 177 -7.509590 10 C s - 70 -3.051817 4 C px 88 3.051817 5 C px - 53 -1.883925 3 C py 107 -1.883925 6 C py - - Vector 44 Occ=0.000000D+00 E= 7.776566D-02 Symmetry=b3u - MO Center= -2.6D-13, 3.7D-13, 1.4D-15, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 15.927718 1 C s 33 -15.927718 2 C s - 141 15.927718 8 C s 159 -15.927718 9 C s - 69 11.857195 4 C s 87 -11.857195 5 C s - 70 11.039673 4 C px 88 11.039673 5 C px - 51 5.627153 3 C s 105 -5.627153 6 C s - - Vector 45 Occ=0.000000D+00 E= 7.836792D-02 Symmetry=b2u - MO Center= 2.3D-14, -5.4D-13, 1.0D-15, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 17.639482 3 C s 105 17.639482 6 C s - 123 -17.639482 7 C s 177 -17.639482 10 C s - 15 -7.980414 1 C s 33 -7.980414 2 C s - 141 7.980414 8 C s 159 7.980414 9 C s - 71 6.484898 4 C py 89 6.484898 5 C py - - Vector 46 Occ=0.000000D+00 E= 8.220676D-02 Symmetry=b1u - MO Center= 7.6D-14, 3.3D-14, -6.1D-16, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.310059 1 C pz 36 0.310059 2 C pz - 144 0.310059 8 C pz 162 0.310059 9 C pz - 54 0.289294 3 C pz 108 0.289294 6 C pz - 126 0.289294 7 C pz 180 0.289294 10 C pz - 45 -0.251840 3 C pz 99 -0.251840 6 C pz - - Vector 47 Occ=0.000000D+00 E= 9.084209D-02 Symmetry=b2g - MO Center= -1.3D-13, 1.0D-14, -3.9D-15, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 4.223618 4 C pz 90 -4.223618 5 C pz - 54 -2.329541 3 C pz 108 2.329541 6 C pz - 126 2.329541 7 C pz 180 -2.329541 10 C pz - 18 -0.969139 1 C pz 36 0.969139 2 C pz - 144 -0.969139 8 C pz 162 0.969139 9 C pz - - Vector 48 Occ=0.000000D+00 E= 1.022245D-01 Symmetry=b2u - MO Center= 2.1D-14, -2.8D-14, -2.6D-16, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.275017 1 C s 33 7.275017 2 C s - 141 -7.275017 8 C s 159 -7.275017 9 C s - 71 4.373465 4 C py 89 4.373465 5 C py - 17 2.627868 1 C py 35 2.627868 2 C py - 143 2.627868 8 C py 161 2.627868 9 C py - - Vector 49 Occ=0.000000D+00 E= 1.060800D-01 Symmetry=b3g - MO Center= -5.5D-15, -4.1D-14, -1.6D-15, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.624276 1 C pz 36 0.624276 2 C pz - 144 -0.624276 8 C pz 162 -0.624276 9 C pz - 9 -0.242463 1 C pz 27 -0.242463 2 C pz - 135 0.242463 8 C pz 153 0.242463 9 C pz - 54 -0.161260 3 C pz 108 -0.161260 6 C pz - - Vector 50 Occ=0.000000D+00 E= 1.159027D-01 Symmetry=au - MO Center= 2.0D-15, -2.1D-14, -2.4D-17, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.781925 1 C pz 36 -1.781925 2 C pz - 144 -1.781925 8 C pz 162 1.781925 9 C pz - 54 0.709098 3 C pz 108 -0.709098 6 C pz - 126 0.709098 7 C pz 180 -0.709098 10 C pz - 45 0.256190 3 C pz 99 -0.256190 6 C pz - - Vector 51 Occ=0.000000D+00 E= 1.200218D-01 Symmetry=b1g - MO Center= 5.3D-13, 6.5D-13, 1.8D-17, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 10.875446 3 C py 107 -10.875446 6 C py - 125 -10.875446 7 C py 179 10.875446 10 C py - 16 -9.876014 1 C px 34 -9.876014 2 C px - 142 9.876014 8 C px 160 9.876014 9 C px - 51 -5.750525 3 C s 105 5.750525 6 C s - - Vector 52 Occ=0.000000D+00 E= 1.285804D-01 Symmetry=b3u - MO Center= -2.0D-11, -3.8D-12, 2.6D-15, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 7.263516 3 C s 105 -7.263516 6 C s - 123 -7.263516 7 C s 177 7.263516 10 C s - 70 3.940812 4 C px 88 3.940812 5 C px - 69 3.729012 4 C s 87 -3.729012 5 C s - 15 -3.507458 1 C s 33 3.507458 2 C s - - Vector 53 Occ=0.000000D+00 E= 1.338598D-01 Symmetry=ag - MO Center= 4.4D-12, 1.6D-12, -1.0D-15, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 9.530974 4 C s 87 9.530974 5 C s - 51 -7.013698 3 C s 105 -7.013698 6 C s - 123 -7.013698 7 C s 177 -7.013698 10 C s - 52 -2.515572 3 C px 106 2.515572 6 C px - 124 2.515572 7 C px 178 -2.515572 10 C px - - Vector 54 Occ=0.000000D+00 E= 1.517587D-01 Symmetry=b1u - MO Center= -5.7D-14, 1.6D-15, 2.6D-14, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.772395 1 C pz 36 0.772395 2 C pz - 144 0.772395 8 C pz 162 0.772395 9 C pz - 54 -0.576681 3 C pz 108 -0.576681 6 C pz - 126 -0.576681 7 C pz 180 -0.576681 10 C pz - 72 -0.336494 4 C pz 90 -0.336494 5 C pz - - Vector 55 Occ=0.000000D+00 E= 1.549786D-01 Symmetry=au - MO Center= 4.7D-15, 1.7D-14, 4.8D-18, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 0.831130 3 C pz 108 -0.831130 6 C pz - 126 0.831130 7 C pz 180 -0.831130 10 C pz - 9 0.445871 1 C pz 27 -0.445871 2 C pz - 135 -0.445871 8 C pz 153 0.445871 9 C pz - 18 -0.334589 1 C pz 36 0.334589 2 C pz - - Vector 56 Occ=0.000000D+00 E= 1.605997D-01 Symmetry=ag - MO Center= -1.2D-11, 1.1D-10, -2.5D-14, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 21.053819 3 C s 105 21.053819 6 C s - 123 21.053819 7 C s 177 21.053819 10 C s - 15 -16.113148 1 C s 33 -16.113147 2 C s - 141 -16.113147 8 C s 159 -16.113148 9 C s - 69 -10.268102 4 C s 87 -10.268102 5 C s - - Vector 57 Occ=0.000000D+00 E= 1.609671D-01 Symmetry=b1g - MO Center= -3.6D-13, 5.4D-12, -3.2D-17, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 20.145100 4 C py 89 -20.145100 5 C py - 15 -15.486120 1 C s 33 15.486120 2 C s - 141 15.486120 8 C s 159 -15.486120 9 C s - 51 13.177410 3 C s 105 -13.177410 6 C s - 123 13.177410 7 C s 177 -13.177410 10 C s - - Vector 58 Occ=0.000000D+00 E= 1.696240D-01 Symmetry=b2g - MO Center= -1.0D-13, -2.6D-14, 2.7D-15, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 3.112005 1 C pz 36 -3.112005 2 C pz - 144 3.112005 8 C pz 162 -3.112005 9 C pz - 72 -2.624316 4 C pz 90 2.624316 5 C pz - 54 1.985308 3 C pz 108 -1.985308 6 C pz - 126 -1.985308 7 C pz 180 1.985308 10 C pz - - Vector 59 Occ=0.000000D+00 E= 1.730492D-01 Symmetry=b1u - MO Center= 1.9D-13, -6.0D-15, -5.2D-14, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 2.509212 4 C pz 90 2.509212 5 C pz - 54 -1.727105 3 C pz 108 -1.727105 6 C pz - 126 -1.727105 7 C pz 180 -1.727105 10 C pz - 63 -0.472573 4 C pz 81 -0.472573 5 C pz - 18 0.443557 1 C pz 36 0.443557 2 C pz - - Vector 60 Occ=0.000000D+00 E= 1.748733D-01 Symmetry=b3u - MO Center= 8.0D-12, -1.2D-11, 6.1D-16, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 8.775203 4 C px 88 8.775203 5 C px - 15 -7.372218 1 C s 33 7.372218 2 C s - 141 -7.372218 8 C s 159 7.372218 9 C s - 53 7.174555 3 C py 107 -7.174555 6 C py - 125 7.174555 7 C py 179 -7.174555 10 C py - - Vector 61 Occ=0.000000D+00 E= 1.795616D-01 Symmetry=ag - MO Center= 1.4D-11, 1.6D-10, 5.1D-14, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 36.927513 4 C s 87 36.927513 5 C s - 51 -29.201825 3 C s 105 -29.201825 6 C s - 123 -29.201825 7 C s 177 -29.201825 10 C s - 15 10.239801 1 C s 33 10.239801 2 C s - 141 10.239801 8 C s 159 10.239801 9 C s - - Vector 62 Occ=0.000000D+00 E= 1.812613D-01 Symmetry=b2u - MO Center= 6.2D-14, -2.5D-11, -8.9D-17, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 3.325120 3 C px 106 -3.325120 6 C px - 124 3.325120 7 C px 178 -3.325120 10 C px - 16 3.171172 1 C px 34 -3.171172 2 C px - 142 -3.171172 8 C px 160 3.171172 9 C px - 71 2.814111 4 C py 89 2.814111 5 C py - - Vector 63 Occ=0.000000D+00 E= 1.922665D-01 Symmetry=b3g - MO Center= 2.7D-15, 9.7D-15, 5.8D-17, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 2.146949 3 C pz 108 2.146949 6 C pz - 126 -2.146949 7 C pz 180 -2.146949 10 C pz - 18 -1.161181 1 C pz 36 -1.161181 2 C pz - 144 1.161181 8 C pz 162 1.161181 9 C pz - 45 -0.367666 3 C pz 99 -0.367666 6 C pz - - Vector 64 Occ=0.000000D+00 E= 1.958436D-01 Symmetry=b2u - MO Center= 9.6D-12, -2.2D-10, 4.1D-16, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 41.309999 3 C s 105 41.309999 6 C s - 123 -41.309999 7 C s 177 -41.309999 10 C s - 15 -27.156379 1 C s 33 -27.156379 2 C s - 141 27.156379 8 C s 159 27.156379 9 C s - 52 10.783710 3 C px 106 -10.783710 6 C px - - Vector 65 Occ=0.000000D+00 E= 1.965475D-01 Symmetry=b3u - MO Center= -1.9D-11, 4.2D-12, -3.8D-16, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 46.613532 1 C s 33 -46.613532 2 C s - 141 46.613532 8 C s 159 -46.613532 9 C s - 69 35.559527 4 C s 87 -35.559527 5 C s - 17 10.125387 1 C py 35 -10.125387 2 C py - 143 -10.125387 8 C py 161 10.125387 9 C py - - Vector 66 Occ=0.000000D+00 E= 2.185585D-01 Symmetry=b2u - MO Center= 6.9D-13, -2.6D-11, 3.5D-17, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 17.382992 3 C s 105 17.382992 6 C s - 123 -17.382992 7 C s 177 -17.382992 10 C s - 71 5.457275 4 C py 89 5.457275 5 C py - 15 -4.523110 1 C s 33 -4.523110 2 C s - 141 4.523110 8 C s 159 4.523110 9 C s - - Vector 67 Occ=0.000000D+00 E= 2.233700D-01 Symmetry=b3u - MO Center= 3.6D-11, 1.3D-13, -6.5D-16, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 23.178820 1 C s 33 -23.178820 2 C s - 141 23.178820 8 C s 159 -23.178820 9 C s - 69 22.253147 4 C s 87 -22.253147 5 C s - 70 13.278404 4 C px 88 13.278404 5 C px - 51 12.355549 3 C s 105 -12.355549 6 C s - - Vector 68 Occ=0.000000D+00 E= 2.259075D-01 Symmetry=b1g - MO Center= -7.4D-12, 1.3D-11, 5.1D-17, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 30.678791 4 C py 89 -30.678791 5 C py - 16 -25.265775 1 C px 34 -25.265775 2 C px - 142 25.265775 8 C px 160 25.265775 9 C px - 53 22.825881 3 C py 107 -22.825881 6 C py - 125 -22.825881 7 C py 179 22.825881 10 C py - - Vector 69 Occ=0.000000D+00 E= 2.271482D-01 Symmetry=ag - MO Center= 2.7D-12, -2.6D-12, 2.1D-15, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 20.732242 4 C s 87 20.732242 5 C s - 51 -7.481676 3 C s 105 -7.481676 6 C s - 123 -7.481676 7 C s 177 -7.481676 10 C s - 53 -4.403074 3 C py 107 -4.403074 6 C py - 125 4.403074 7 C py 179 4.403074 10 C py - - Vector 70 Occ=0.000000D+00 E= 2.322671D-01 Symmetry=ag - MO Center= -1.1D-11, 3.8D-11, -8.9D-16, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 18.900229 4 C s 87 18.900229 5 C s - 51 -16.127391 3 C s 105 -16.127391 6 C s - 123 -16.127391 7 C s 177 -16.127391 10 C s - 15 6.719581 1 C s 33 6.719581 2 C s - 141 6.719581 8 C s 159 6.719581 9 C s - - Vector 71 Occ=0.000000D+00 E= 2.380003D-01 Symmetry=au - MO Center= -1.8D-15, 2.8D-14, 8.1D-22, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 4.253690 1 C pz 36 -4.253690 2 C pz - 144 -4.253690 8 C pz 162 4.253690 9 C pz - 54 3.728773 3 C pz 108 -3.728773 6 C pz - 126 3.728773 7 C pz 180 -3.728773 10 C pz - 9 -0.406678 1 C pz 27 0.406678 2 C pz - - Vector 72 Occ=0.000000D+00 E= 2.500320D-01 Symmetry=b2g - MO Center= -2.7D-14, 1.2D-14, -2.0D-15, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 12.221218 4 C pz 90 -12.221218 5 C pz - 54 -4.214099 3 C pz 108 4.214099 6 C pz - 126 4.214099 7 C pz 180 -4.214099 10 C pz - 18 -1.850280 1 C pz 36 1.850280 2 C pz - 144 -1.850280 8 C pz 162 1.850280 9 C pz - - Vector 73 Occ=0.000000D+00 E= 2.580693D-01 Symmetry=b2u - MO Center= -1.9D-12, 3.5D-11, -2.3D-16, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 14.201423 3 C s 105 14.201423 6 C s - 123 -14.201423 7 C s 177 -14.201423 10 C s - 71 11.049287 4 C py 89 11.049286 5 C py - 53 5.002926 3 C py 107 5.002926 6 C py - 125 5.002926 7 C py 179 5.002926 10 C py - - Vector 74 Occ=0.000000D+00 E= 2.616757D-01 Symmetry=b1g - MO Center= -1.6D-11, 1.7D-11, -1.7D-17, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 37.370476 4 C py 89 -37.370476 5 C py - 53 22.016856 3 C py 107 -22.016856 6 C py - 125 -22.016856 7 C py 179 22.016856 10 C py - 16 -17.483280 1 C px 34 -17.483280 2 C px - 142 17.483280 8 C px 160 17.483280 9 C px - - Vector 75 Occ=0.000000D+00 E= 2.660601D-01 Symmetry=b2g - MO Center= -6.3D-16, -2.8D-15, -2.2D-17, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 2.030010 4 C pz 90 -2.030010 5 C pz - 18 -1.435849 1 C pz 36 1.435849 2 C pz - 144 -1.435849 8 C pz 162 1.435849 9 C pz - 54 -1.365398 3 C pz 108 1.365398 6 C pz - 126 1.365398 7 C pz 180 -1.365398 10 C pz - - Vector 76 Occ=0.000000D+00 E= 2.773494D-01 Symmetry=b3u - MO Center= -1.4D-11, -8.5D-12, -3.8D-16, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 32.965399 4 C px 88 32.965399 5 C px - 16 -22.892140 1 C px 34 -22.892140 2 C px - 142 -22.892140 8 C px 160 -22.892140 9 C px - 53 22.059978 3 C py 107 -22.059978 6 C py - 125 22.059978 7 C py 179 -22.059978 10 C py - - Vector 77 Occ=0.000000D+00 E= 2.778245D-01 Symmetry=ag - MO Center= -4.0D-11, -5.8D-11, 4.1D-16, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 37.316812 4 C s 87 37.316812 5 C s - 51 -17.073623 3 C s 105 -17.073623 6 C s - 123 -17.073623 7 C s 177 -17.073623 10 C s - 70 -8.537580 4 C px 88 8.537580 5 C px - 53 -5.751001 3 C py 107 -5.751001 6 C py - - Vector 78 Occ=0.000000D+00 E= 2.905913D-01 Symmetry=b2u - MO Center= 3.7D-13, 2.0D-12, -1.2D-16, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 5.674222 4 C py 89 5.674222 5 C py - 53 -4.743013 3 C py 107 -4.743013 6 C py - 125 -4.743013 7 C py 179 -4.743013 10 C py - 16 -2.651847 1 C px 34 2.651847 2 C px - 142 2.651847 8 C px 160 -2.651847 9 C px - - Vector 79 Occ=0.000000D+00 E= 3.009314D-01 Symmetry=b3u - MO Center= 6.2D-11, -1.0D-11, 1.9D-16, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 86.507450 4 C px 88 86.507450 5 C px - 53 47.387840 3 C py 107 -47.387840 6 C py - 125 47.387840 7 C py 179 -47.387840 10 C py - 16 -39.846417 1 C px 34 -39.846417 2 C px - 142 -39.846417 8 C px 160 -39.846417 9 C px - - Vector 80 Occ=0.000000D+00 E= 3.078853D-01 Symmetry=b1g - MO Center= 5.7D-12, 7.6D-13, 7.5D-18, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 35.261502 4 C py 89 -35.261502 5 C py - 53 34.572485 3 C py 107 -34.572485 6 C py - 125 -34.572485 7 C py 179 34.572485 10 C py - 16 -29.087699 1 C px 34 -29.087699 2 C px - 142 29.087699 8 C px 160 29.087699 9 C px - - Vector 81 Occ=0.000000D+00 E= 3.247646D-01 Symmetry=b2u - MO Center= 1.4D-11, 2.1D-11, -1.0D-16, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 30.134748 3 C s 105 30.134748 6 C s - 123 -30.134748 7 C s 177 -30.134748 10 C s - 15 -18.152073 1 C s 33 -18.152073 2 C s - 141 18.152073 8 C s 159 18.152073 9 C s - 52 9.299764 3 C px 106 -9.299764 6 C px - - Vector 82 Occ=0.000000D+00 E= 3.322156D-01 Symmetry=b1g - MO Center= -1.0D-11, -8.7D-11, 1.3D-16, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 17.895862 4 C py 89 -17.895862 5 C py - 51 13.892581 3 C s 105 -13.892581 6 C s - 123 13.892581 7 C s 177 -13.892581 10 C s - 15 -12.995354 1 C s 33 12.995354 2 C s - 141 12.995354 8 C s 159 -12.995354 9 C s - - Vector 83 Occ=0.000000D+00 E= 3.399590D-01 Symmetry=b3u - MO Center= -5.1D-12, 5.9D-11, 3.9D-16, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 8.732603 4 C s 87 -8.732603 5 C s - 15 7.361302 1 C s 33 -7.361302 2 C s - 141 7.361302 8 C s 159 -7.361302 9 C s - 17 4.439647 1 C py 35 -4.439647 2 C py - 143 -4.439647 8 C py 161 4.439647 9 C py - - Vector 84 Occ=0.000000D+00 E= 3.491584D-01 Symmetry=ag - MO Center= 3.7D-13, 7.6D-13, -3.8D-17, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 7.284894 4 C s 87 7.284894 5 C s - 51 -2.900173 3 C s 105 -2.900173 6 C s - 123 -2.900173 7 C s 177 -2.900173 10 C s - 52 -1.956544 3 C px 106 1.956544 6 C px - 124 1.956544 7 C px 178 -1.956544 10 C px - - Vector 85 Occ=0.000000D+00 E= 3.549234D-01 Symmetry=b1g - MO Center= 1.2D-11, -1.6D-10, 8.2D-17, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 55.853828 3 C py 107 -55.853828 6 C py - 125 -55.853828 7 C py 179 55.853828 10 C py - 16 -44.075390 1 C px 34 -44.075390 2 C px - 71 44.022364 4 C py 89 -44.022364 5 C py - 142 44.075390 8 C px 160 44.075390 9 C px - - Vector 86 Occ=0.000000D+00 E= 3.642506D-01 Symmetry=b3u - MO Center= -8.9D-12, 1.6D-10, 8.7D-16, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 28.275397 1 C s 33 -28.275397 2 C s - 141 28.275397 8 C s 159 -28.275397 9 C s - 69 27.956452 4 C s 87 -27.956452 5 C s - 51 11.228001 3 C s 105 -11.228001 6 C s - 123 -11.228001 7 C s 177 11.228001 10 C s - - Vector 87 Occ=0.000000D+00 E= 3.657926D-01 Symmetry=ag - MO Center= 2.7D-12, -2.0D-11, 8.8D-17, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 34.315585 3 C s 105 34.315585 6 C s - 123 34.315585 7 C s 177 34.315585 10 C s - 69 -32.960946 4 C s 87 -32.960946 5 C s - 15 -17.907954 1 C s 33 -17.907954 2 C s - 141 -17.907954 8 C s 159 -17.907954 9 C s - - Vector 88 Occ=0.000000D+00 E= 3.926410D-01 Symmetry=b1g - MO Center= 7.1D-13, 2.0D-14, 2.7D-17, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 15.983137 3 C py 107 -15.983137 6 C py - 125 -15.983137 7 C py 179 15.983137 10 C py - 16 -8.808300 1 C px 34 -8.808300 2 C px - 142 8.808300 8 C px 160 8.808300 9 C px - 71 5.177515 4 C py 89 -5.177515 5 C py - - Vector 89 Occ=0.000000D+00 E= 3.935949D-01 Symmetry=b3u - MO Center= 1.6D-12, 3.6D-11, 6.9D-17, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 38.757337 1 C s 33 -38.757337 2 C s - 141 38.757337 8 C s 159 -38.757337 9 C s - 69 26.008004 4 C s 87 -26.008004 5 C s - 70 19.689547 4 C px 88 19.689547 5 C px - 16 -15.671944 1 C px 34 -15.671944 2 C px - - Vector 90 Occ=0.000000D+00 E= 4.047152D-01 Symmetry=ag - MO Center= 1.5D-12, -3.0D-11, -2.6D-17, r^2= 9.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 14.651284 4 C s 87 14.651284 5 C s - 51 -5.843371 3 C s 105 -5.843371 6 C s - 123 -5.843371 7 C s 177 -5.843371 10 C s - 57 -5.430733 4 C s 75 -5.430733 5 C s - 44 2.401789 3 C py 98 2.401789 6 C py - - Vector 91 Occ=0.000000D+00 E= 4.170728D-01 Symmetry=b2u - MO Center= -6.8D-12, 1.9D-11, 1.9D-16, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 28.005672 3 C s 105 28.005672 6 C s - 123 -28.005672 7 C s 177 -28.005672 10 C s - 15 -17.944902 1 C s 33 -17.944902 2 C s - 141 17.944902 8 C s 159 17.944902 9 C s - 52 8.178872 3 C px 106 -8.178872 6 C px - - Vector 92 Occ=0.000000D+00 E= 4.430949D-01 Symmetry=b2u - MO Center= -2.7D-13, -2.0D-13, -2.3D-17, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 3.976797 3 C s 105 3.976797 6 C s - 123 -3.976797 7 C s 177 -3.976797 10 C s - 52 3.649802 3 C px 106 -3.649802 6 C px - 124 3.649802 7 C px 178 -3.649802 10 C px - 71 3.219909 4 C py 89 3.219909 5 C py - - Vector 93 Occ=0.000000D+00 E= 5.547536D-01 Symmetry=b3u - MO Center= -1.8D-12, 2.0D-12, -1.2D-18, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 10.250673 1 C s 33 -10.250673 2 C s - 141 10.250673 8 C s 159 -10.250673 9 C s - 69 9.497846 4 C s 87 -9.497846 5 C s - 57 -7.470343 4 C s 75 7.470343 5 C s - 3 4.731696 1 C s 21 -4.731696 2 C s - - Vector 94 Occ=0.000000D+00 E= 5.691591D-01 Symmetry=ag - MO Center= -3.3D-13, -4.1D-13, -1.6D-17, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 1.992198 4 C px 88 -1.992198 5 C px - 57 -1.453949 4 C s 75 -1.453949 5 C s - 69 -0.853752 4 C s 87 -0.853752 5 C s - 39 0.749254 3 C s 93 0.749254 6 C s - 111 0.749254 7 C s 165 0.749254 10 C s - - Vector 95 Occ=0.000000D+00 E= 5.704035D-01 Symmetry=b1g - MO Center= 4.9D-13, -1.2D-13, -3.2D-17, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 6.090940 3 C s 93 -6.090940 6 C s - 111 6.090940 7 C s 165 -6.090940 10 C s - 3 4.092267 1 C s 21 -4.092267 2 C s - 129 -4.092267 8 C s 147 4.092267 9 C s - 8 3.078795 1 C py 26 -3.078795 2 C py - - Vector 96 Occ=0.000000D+00 E= 5.976352D-01 Symmetry=b2u - MO Center= 1.8D-13, 3.7D-12, -4.7D-16, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 7.604095 3 C s 105 7.604095 6 C s - 123 -7.604095 7 C s 177 -7.604095 10 C s - 15 -3.475005 1 C s 33 -3.475005 2 C s - 141 3.475005 8 C s 159 3.475005 9 C s - 52 2.279850 3 C px 106 -2.279850 6 C px - - Vector 97 Occ=0.000000D+00 E= 6.074310D-01 Symmetry=b3u - MO Center= 6.1D-13, 1.6D-11, -3.6D-16, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 15.381065 4 C px 88 15.381065 5 C px - 53 10.960925 3 C py 107 -10.960925 6 C py - 125 10.960925 7 C py 179 -10.960925 10 C py - 69 -9.294554 4 C s 87 9.294554 5 C s - 15 -8.190204 1 C s 33 8.190204 2 C s - - Vector 98 Occ=0.000000D+00 E= 6.236103D-01 Symmetry=b1g - MO Center= -2.4D-12, -1.2D-11, 4.5D-16, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 18.677717 3 C py 107 -18.677717 6 C py - 125 -18.677717 7 C py 179 18.677717 10 C py - 16 -14.348100 1 C px 34 -14.348100 2 C px - 142 14.348100 8 C px 160 14.348100 9 C px - 39 -8.577590 3 C s 93 8.577590 6 C s - - Vector 99 Occ=0.000000D+00 E= 6.323612D-01 Symmetry=ag - MO Center= 6.2D-13, -1.3D-12, -4.7D-18, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 9.530227 4 C s 87 9.530227 5 C s - 51 -5.484199 3 C s 105 -5.484199 6 C s - 123 -5.484199 7 C s 177 -5.484199 10 C s - 52 -1.855149 3 C px 106 1.855149 6 C px - 124 1.855149 7 C px 178 -1.855149 10 C px - - Vector 100 Occ=0.000000D+00 E= 6.809575D-01 Symmetry=b1u - MO Center= 3.1D-16, 2.0D-17, -4.0D-17, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.418359 3 C pz 99 0.418359 6 C pz - 117 0.418359 7 C pz 171 0.418359 10 C pz - 42 -0.359526 3 C pz 96 -0.359526 6 C pz - 114 -0.359526 7 C pz 168 -0.359526 10 C pz - 60 -0.330271 4 C pz 78 -0.330271 5 C pz - - Vector 101 Occ=0.000000D+00 E= 6.990995D-01 Symmetry=b3g - MO Center= -8.0D-15, 1.8D-14, 1.4D-15, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.504354 1 C pz 27 0.504354 2 C pz - 135 -0.504354 8 C pz 153 -0.504354 9 C pz - 6 -0.443482 1 C pz 24 -0.443482 2 C pz - 132 0.443482 8 C pz 150 0.443482 9 C pz - 45 0.348545 3 C pz 99 0.348545 6 C pz - - Vector 102 Occ=0.000000D+00 E= 7.049002D-01 Symmetry=b3u - MO Center= -5.2D-12, 3.2D-12, -1.0D-14, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 21.541245 4 C px 88 21.541245 5 C px - 16 -13.473555 1 C px 34 -13.473555 2 C px - 142 -13.473555 8 C px 160 -13.473555 9 C px - 15 11.677308 1 C s 33 -11.677308 2 C s - 141 11.677308 8 C s 159 -11.677308 9 C s - - Vector 103 Occ=0.000000D+00 E= 7.300362D-01 Symmetry=ag - MO Center= 2.8D-12, -2.5D-12, -1.7D-16, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 17.234930 4 C s 87 17.234930 5 C s - 51 -7.149596 3 C s 105 -7.149596 6 C s - 123 -7.149596 7 C s 177 -7.149596 10 C s - 53 -3.676915 3 C py 107 -3.676915 6 C py - 125 3.676915 7 C py 179 3.676915 10 C py - - Vector 104 Occ=0.000000D+00 E= 7.307794D-01 Symmetry=b2g - MO Center= -8.6D-14, 7.8D-15, 1.5D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 1.621185 4 C pz 90 -1.621185 5 C pz - 45 -0.979441 3 C pz 99 0.979441 6 C pz - 117 0.979441 7 C pz 171 -0.979441 10 C pz - 63 0.524200 4 C pz 81 -0.524200 5 C pz - 42 0.505731 3 C pz 96 -0.505731 6 C pz - - Vector 105 Occ=0.000000D+00 E= 7.337095D-01 Symmetry=b1u - MO Center= 6.8D-14, -1.3D-14, 2.0D-18, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.812634 3 C pz 99 0.812634 6 C pz - 117 0.812634 7 C pz 171 0.812634 10 C pz - 9 -0.689963 1 C pz 27 -0.689963 2 C pz - 135 -0.689963 8 C pz 153 -0.689963 9 C pz - 54 -0.671025 3 C pz 108 -0.671025 6 C pz - - Vector 106 Occ=0.000000D+00 E= 7.550480D-01 Symmetry=au - MO Center= 1.1D-14, -7.4D-15, -2.0D-16, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.900411 1 C pz 27 -0.900411 2 C pz - 135 -0.900411 8 C pz 153 0.900411 9 C pz - 18 -0.650383 1 C pz 36 0.650383 2 C pz - 144 0.650383 8 C pz 162 -0.650383 9 C pz - 6 -0.452349 1 C pz 24 0.452349 2 C pz - - Vector 107 Occ=0.000000D+00 E= 7.633821D-01 Symmetry=b2u - MO Center= -1.8D-12, 5.2D-13, 2.0D-16, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 22.965108 3 C s 105 22.965108 6 C s - 123 -22.965108 7 C s 177 -22.965108 10 C s - 15 -12.616296 1 C s 33 -12.616296 2 C s - 141 12.616296 8 C s 159 12.616296 9 C s - 71 7.961595 4 C py 89 7.961595 5 C py - - Vector 108 Occ=0.000000D+00 E= 7.721827D-01 Symmetry=ag - MO Center= 2.4D-12, -1.8D-12, 1.0D-16, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 24.821540 4 C s 87 24.821540 5 C s - 51 -21.100581 3 C s 105 -21.100581 6 C s - 123 -21.100581 7 C s 177 -21.100581 10 C s - 15 8.578323 1 C s 33 8.578323 2 C s - 141 8.578323 8 C s 159 8.578323 9 C s - - Vector 109 Occ=0.000000D+00 E= 7.752768D-01 Symmetry=b2g - MO Center= -1.3D-14, -1.6D-14, -5.7D-15, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.277103 1 C pz 27 -1.277103 2 C pz - 135 1.277103 8 C pz 153 -1.277103 9 C pz - 18 -1.237246 1 C pz 36 1.237246 2 C pz - 144 -1.237246 8 C pz 162 1.237246 9 C pz - 72 -0.805304 4 C pz 90 0.805304 5 C pz - - Vector 110 Occ=0.000000D+00 E= 7.921487D-01 Symmetry=b1u - MO Center= 5.4D-14, 1.2D-13, 2.6D-17, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 1.222611 4 C pz 81 1.222611 5 C pz - 72 -1.211071 4 C pz 90 -1.211071 5 C pz - 60 -0.692216 4 C pz 78 -0.692216 5 C pz - 54 0.651368 3 C pz 108 0.651368 6 C pz - 126 0.651368 7 C pz 180 0.651368 10 C pz - - Vector 111 Occ=0.000000D+00 E= 7.929839D-01 Symmetry=b3g - MO Center= -2.2D-16, -1.2D-13, -1.1D-16, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 -1.023658 3 C pz 108 -1.023658 6 C pz - 126 1.023658 7 C pz 180 1.023658 10 C pz - 45 0.937204 3 C pz 99 0.937204 6 C pz - 117 -0.937204 7 C pz 171 -0.937204 10 C pz - 18 0.621374 1 C pz 36 0.621374 2 C pz - - Vector 112 Occ=0.000000D+00 E= 8.003341D-01 Symmetry=b3u - MO Center= 1.7D-12, -1.9D-12, 4.6D-16, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 16.674125 4 C px 88 16.674125 5 C px - 51 8.564463 3 C s 105 -8.564463 6 C s - 123 -8.564463 7 C s 177 8.564463 10 C s - 69 5.678904 4 C s 87 -5.678904 5 C s - 57 5.596149 4 C s 75 -5.596149 5 C s - - Vector 113 Occ=0.000000D+00 E= 8.135302D-01 Symmetry=b2u - MO Center= -1.9D-12, 6.4D-12, -1.2D-15, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.144650 1 C s 33 7.144650 2 C s - 141 -7.144650 8 C s 159 -7.144650 9 C s - 53 5.698073 3 C py 107 5.698073 6 C py - 125 5.698073 7 C py 179 5.698073 10 C py - 71 4.020587 4 C py 89 4.020587 5 C py - - Vector 114 Occ=0.000000D+00 E= 8.166087D-01 Symmetry=b3u - MO Center= 4.9D-12, -3.4D-11, -7.5D-16, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 19.499614 1 C s 33 -19.499614 2 C s - 141 19.499614 8 C s 159 -19.499614 9 C s - 69 17.797061 4 C s 87 -17.797061 5 C s - 70 12.663157 4 C px 88 12.663157 5 C px - 51 9.647498 3 C s 105 -9.647498 6 C s - - Vector 115 Occ=0.000000D+00 E= 8.240228D-01 Symmetry=b1g - MO Center= 5.7D-12, 2.8D-11, 9.9D-20, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 16.944345 4 C py 89 -16.944345 5 C py - 15 -10.638686 1 C s 33 10.638686 2 C s - 141 10.638686 8 C s 159 -10.638686 9 C s - 53 9.930754 3 C py 107 -9.930754 6 C py - 125 -9.930754 7 C py 179 9.930754 10 C py - - Vector 116 Occ=0.000000D+00 E= 8.393654D-01 Symmetry=b1g - MO Center= -3.6D-12, 3.4D-14, -3.5D-19, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 17.852435 4 C py 89 -17.852435 5 C py - 53 9.682569 3 C py 107 -9.682569 6 C py - 125 -9.682569 7 C py 179 9.682569 10 C py - 16 -6.988265 1 C px 34 -6.988265 2 C px - 142 6.988265 8 C px 160 6.988265 9 C px - - Vector 117 Occ=0.000000D+00 E= 8.407498D-01 Symmetry=b3u - MO Center= 2.6D-14, 4.1D-14, 1.4D-15, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 9.943763 1 C s 33 -9.943763 2 C s - 141 9.943763 8 C s 159 -9.943763 9 C s - 69 5.468278 4 C s 87 -5.468278 5 C s - 3 -3.097465 1 C s 21 3.097465 2 C s - 129 -3.097465 8 C s 147 3.097465 9 C s - - Vector 118 Occ=0.000000D+00 E= 8.427784D-01 Symmetry=au - MO Center= -1.4D-15, -2.5D-14, -1.2D-14, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.848192 1 C pz 36 -1.848192 2 C pz - 144 -1.848192 8 C pz 162 1.848192 9 C pz - 54 1.736826 3 C pz 108 -1.736826 6 C pz - 126 1.736826 7 C pz 180 -1.736826 10 C pz - 45 -1.106020 3 C pz 99 1.106020 6 C pz - - Vector 119 Occ=0.000000D+00 E= 8.436043D-01 Symmetry=ag - MO Center= 2.4D-12, -7.5D-12, -7.9D-17, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 6.604190 4 C s 75 6.604190 5 C s - 69 6.560852 4 C s 87 6.560852 5 C s - 70 -5.403322 4 C px 88 5.403322 5 C px - 39 -3.677124 3 C s 93 -3.677124 6 C s - 111 -3.677124 7 C s 165 -3.677124 10 C s - - Vector 120 Occ=0.000000D+00 E= 8.480498D-01 Symmetry=b2u - MO Center= -2.3D-13, -2.6D-13, 8.1D-17, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 5.894262 3 C s 93 5.894262 6 C s - 111 -5.894262 7 C s 165 -5.894262 10 C s - 71 4.499204 4 C py 89 4.499204 5 C py - 3 -4.050100 1 C s 21 -4.050100 2 C s - 129 4.050100 8 C s 147 4.050100 9 C s - - Vector 121 Occ=0.000000D+00 E= 8.606081D-01 Symmetry=b1g - MO Center= -1.6D-13, -9.6D-14, 9.4D-15, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 17.898434 4 C py 89 -17.898434 5 C py - 53 14.424233 3 C py 107 -14.424233 6 C py - 125 -14.424233 7 C py 179 14.424233 10 C py - 16 -11.979914 1 C px 34 -11.979914 2 C px - 142 11.979914 8 C px 160 11.979914 9 C px - - Vector 122 Occ=0.000000D+00 E= 8.624075D-01 Symmetry=ag - MO Center= 7.8D-13, -7.9D-12, -6.0D-17, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 10.594992 4 C s 87 10.594992 5 C s - 15 -4.093796 1 C s 33 -4.093796 2 C s - 141 -4.093796 8 C s 159 -4.093796 9 C s - 3 3.336021 1 C s 21 3.336021 2 C s - 129 3.336021 8 C s 147 3.336021 9 C s - - Vector 123 Occ=0.000000D+00 E= 8.769395D-01 Symmetry=ag - MO Center= -2.3D-11, 5.1D-11, -1.4D-19, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 -22.235895 4 C s 87 -22.235895 5 C s - 51 21.121840 3 C s 105 21.121840 6 C s - 123 21.121840 7 C s 177 21.121840 10 C s - 15 -9.951135 1 C s 33 -9.951135 2 C s - 141 -9.951135 8 C s 159 -9.951135 9 C s - - Vector 124 Occ=0.000000D+00 E= 8.815965D-01 Symmetry=b2g - MO Center= -2.3D-14, 3.7D-14, -2.4D-16, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 5.078387 4 C pz 90 -5.078387 5 C pz - 63 -2.461676 4 C pz 81 2.461676 5 C pz - 54 -1.886860 3 C pz 108 1.886860 6 C pz - 126 1.886860 7 C pz 180 -1.886860 10 C pz - 18 -1.076731 1 C pz 36 1.076731 2 C pz - - Vector 125 Occ=0.000000D+00 E= 8.836206D-01 Symmetry=b3u - MO Center= -3.5D-12, -1.4D-13, -1.8D-16, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.685369 1 C s 33 -6.685369 2 C s - 141 6.685369 8 C s 159 -6.685369 9 C s - 57 5.457891 4 C s 75 -5.457891 5 C s - 16 -4.652010 1 C px 34 -4.652010 2 C px - 142 -4.652010 8 C px 160 -4.652010 9 C px - - Vector 126 Occ=0.000000D+00 E= 8.867391D-01 Symmetry=b1g - MO Center= 4.0D-13, -5.8D-12, 6.3D-16, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 17.478134 4 C py 89 -17.478134 5 C py - 15 -9.181695 1 C s 33 9.181695 2 C s - 141 9.181695 8 C s 159 -9.181695 9 C s - 51 8.218059 3 C s 105 -8.218059 6 C s - 123 8.218059 7 C s 177 -8.218059 10 C s - - Vector 127 Occ=0.000000D+00 E= 8.941169D-01 Symmetry=b2u - MO Center= -9.6D-13, 5.6D-12, 4.3D-17, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 4.918067 4 C py 89 4.918067 5 C py - 15 3.971460 1 C s 33 3.971460 2 C s - 141 -3.971460 8 C s 159 -3.971460 9 C s - 182 2.241286 11 H s 187 2.241286 12 H s - 207 -2.241286 16 H s 212 -2.241286 17 H s - - Vector 128 Occ=0.000000D+00 E= 8.955167D-01 Symmetry=b3u - MO Center= 1.7D-11, 2.3D-12, 1.8D-16, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 22.888143 1 C s 33 -22.888143 2 C s - 141 22.888143 8 C s 159 -22.888143 9 C s - 69 20.233280 4 C s 87 -20.233280 5 C s - 17 9.448788 1 C py 35 -9.448788 2 C py - 143 -9.448788 8 C py 161 9.448788 9 C py - - Vector 129 Occ=0.000000D+00 E= 9.008253D-01 Symmetry=b2u - MO Center= -1.0D-11, -4.9D-11, 1.3D-17, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 26.361935 3 C s 105 26.361935 6 C s - 123 -26.361935 7 C s 177 -26.361935 10 C s - 15 -13.780838 1 C s 33 -13.780838 2 C s - 141 13.780838 8 C s 159 13.780838 9 C s - 52 9.125307 3 C px 106 -9.125307 6 C px - - Vector 130 Occ=0.000000D+00 E= 9.111241D-01 Symmetry=ag - MO Center= -5.0D-12, -3.6D-12, 1.4D-17, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 5.888617 3 C s 105 5.888617 6 C s - 123 5.888617 7 C s 177 5.888617 10 C s - 69 -5.390556 4 C s 87 -5.390556 5 C s - 57 -3.389861 4 C s 75 -3.389861 5 C s - 15 -3.321770 1 C s 33 -3.321770 2 C s - - Vector 131 Occ=0.000000D+00 E= 9.205543D-01 Symmetry=b1g - MO Center= 1.4D-11, -3.9D-12, 1.4D-15, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 14.753716 3 C py 107 -14.753716 6 C py - 125 -14.753716 7 C py 179 14.753716 10 C py - 16 -11.386477 1 C px 34 -11.386477 2 C px - 142 11.386477 8 C px 160 11.386477 9 C px - 39 -9.637056 3 C s 93 9.637056 6 C s - - Vector 132 Occ=0.000000D+00 E= 9.380783D-01 Symmetry=b2u - MO Center= 5.7D-13, 4.3D-12, -1.6D-17, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 10.716205 3 C s 105 10.716205 6 C s - 123 -10.716205 7 C s 177 -10.716205 10 C s - 15 -5.961202 1 C s 33 -5.961202 2 C s - 141 5.961202 8 C s 159 5.961202 9 C s - 71 3.544836 4 C py 89 3.544836 5 C py - - Vector 133 Occ=0.000000D+00 E= 9.885481D-01 Symmetry=b3u - MO Center= 2.5D-12, 2.5D-10, 7.0D-17, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 25.827103 4 C px 88 25.827103 5 C px - 16 -12.625027 1 C px 34 -12.625027 2 C px - 142 -12.625027 8 C px 160 -12.625027 9 C px - 53 12.341087 3 C py 107 -12.341087 6 C py - 125 12.341087 7 C py 179 -12.341087 10 C py - - Vector 134 Occ=0.000000D+00 E= 9.919616D-01 Symmetry=b1g - MO Center= 1.4D-12, -2.5D-10, -1.4D-18, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 15.814131 4 C py 89 -15.814131 5 C py - 53 13.370496 3 C py 107 -13.370496 6 C py - 125 -13.370496 7 C py 179 13.370496 10 C py - 16 -11.132708 1 C px 34 -11.132708 2 C px - 142 11.132708 8 C px 160 11.132708 9 C px - - Vector 135 Occ=0.000000D+00 E= 1.095268D+00 Symmetry=b3u - MO Center= 2.9D-13, 2.3D-12, -4.2D-18, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 9.650198 4 C px 88 9.650198 5 C px - 53 7.031888 3 C py 107 -7.031888 6 C py - 125 7.031888 7 C py 179 -7.031888 10 C py - 69 -6.663948 4 C s 87 6.663948 5 C s - 57 5.978285 4 C s 75 -5.978285 5 C s - - Vector 136 Occ=0.000000D+00 E= 1.152981D+00 Symmetry=b2u - MO Center= -4.4D-14, -1.3D-13, 2.1D-18, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 2.862613 3 C s 93 2.862613 6 C s - 111 -2.862613 7 C s 165 -2.862613 10 C s - 62 2.406354 4 C py 80 2.406354 5 C py - 71 2.381361 4 C py 89 2.381361 5 C py - 3 -1.697185 1 C s 21 -1.697185 2 C s - - Vector 137 Occ=0.000000D+00 E= 1.166511D+00 Symmetry=b1g - MO Center= -3.0D-13, -6.1D-13, -3.2D-17, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 7.152799 3 C py 107 -7.152799 6 C py - 125 -7.152799 7 C py 179 7.152799 10 C py - 71 6.365967 4 C py 89 -6.365967 5 C py - 16 -6.025618 1 C px 34 -6.025618 2 C px - 142 6.025618 8 C px 160 6.025618 9 C px - - Vector 138 Occ=0.000000D+00 E= 1.193175D+00 Symmetry=ag - MO Center= -7.5D-14, -1.1D-12, 1.3D-17, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 9.497949 4 C s 75 9.497949 5 C s - 39 -5.389483 3 C s 93 -5.389483 6 C s - 111 -5.389483 7 C s 165 -5.389483 10 C s - 69 5.043023 4 C s 87 5.043023 5 C s - 51 -3.946482 3 C s 105 -3.946482 6 C s - - Vector 139 Occ=0.000000D+00 E= 1.213866D+00 Symmetry=b3g - MO Center= -2.3D-13, 3.5D-13, 9.6D-17, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 195 0.218971 13 H pz 200 0.218971 14 H pz - 205 -0.218971 15 H pz 220 -0.218971 18 H pz - 65 0.197897 4 C d -1 83 0.197897 5 C d -1 - 49 0.194424 3 C d 1 103 -0.194424 6 C d 1 - 121 0.194424 7 C d 1 175 -0.194424 10 C d 1 - - Vector 140 Occ=0.000000D+00 E= 1.260917D+00 Symmetry=b1u - MO Center= -2.4D-13, 9.8D-14, 6.5D-18, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 185 -0.250707 11 H pz 190 -0.250707 12 H pz - 210 -0.250707 16 H pz 215 -0.250707 17 H pz - 11 0.229363 1 C d -1 29 0.229363 2 C d -1 - 137 -0.229363 8 C d -1 155 -0.229363 9 C d -1 - 67 -0.186052 4 C d 1 85 0.186052 5 C d 1 - - Vector 141 Occ=0.000000D+00 E= 1.293188D+00 Symmetry=au - MO Center= 1.5D-13, 6.1D-13, -3.9D-18, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 195 0.289403 13 H pz 200 -0.289403 14 H pz - 205 0.289403 15 H pz 220 -0.289403 18 H pz - 49 0.232945 3 C d 1 103 0.232945 6 C d 1 - 121 -0.232945 7 C d 1 175 -0.232945 10 C d 1 - 65 0.158286 4 C d -1 83 -0.158286 5 C d -1 - - Vector 142 Occ=0.000000D+00 E= 1.293266D+00 Symmetry=b1u - MO Center= -1.0D-14, 4.3D-13, -6.0D-17, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.304908 4 C d 1 85 -0.304908 5 C d 1 - 13 0.259044 1 C d 1 31 -0.259044 2 C d 1 - 139 0.259044 8 C d 1 157 -0.259044 9 C d 1 - 47 0.181711 3 C d -1 101 0.181711 6 C d -1 - 119 -0.181711 7 C d -1 173 -0.181711 10 C d -1 - - Vector 143 Occ=0.000000D+00 E= 1.319936D+00 Symmetry=ag - MO Center= 1.4D-13, -4.9D-12, -7.7D-17, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 2.969857 3 C px 97 -2.969857 6 C px - 115 -2.969857 7 C px 169 2.969857 10 C px - 61 -2.453497 4 C px 79 2.453497 5 C px - 51 1.681485 3 C s 105 1.681485 6 C s - 123 1.681485 7 C s 177 1.681485 10 C s - - Vector 144 Occ=0.000000D+00 E= 1.320731D+00 Symmetry=b3g - MO Center= -2.6D-13, -4.6D-13, 1.2D-16, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.275305 4 C d -1 83 0.275305 5 C d -1 - 47 -0.244595 3 C d -1 101 -0.244595 6 C d -1 - 119 -0.244595 7 C d -1 173 -0.244595 10 C d -1 - 11 0.201187 1 C d -1 29 0.201187 2 C d -1 - 137 0.201187 8 C d -1 155 0.201187 9 C d -1 - - Vector 145 Occ=0.000000D+00 E= 1.325087D+00 Symmetry=b2g - MO Center= 1.5D-13, -4.1D-13, 1.0D-16, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.631829 4 C pz 90 -0.631829 5 C pz - 185 -0.243823 11 H pz 190 0.243823 12 H pz - 210 -0.243823 16 H pz 215 0.243823 17 H pz - 54 -0.221365 3 C pz 108 0.221365 6 C pz - 126 0.221365 7 C pz 180 -0.221365 10 C pz - - Vector 146 Occ=0.000000D+00 E= 1.335066D+00 Symmetry=b3g - MO Center= 6.7D-14, -1.0D-13, -1.9D-17, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.266454 1 C d 1 31 -0.266454 2 C d 1 - 139 -0.266454 8 C d 1 157 0.266454 9 C d 1 - 185 -0.225700 11 H pz 190 -0.225700 12 H pz - 210 0.225700 16 H pz 215 0.225700 17 H pz - 195 0.204984 13 H pz 200 0.204984 14 H pz - - Vector 147 Occ=0.000000D+00 E= 1.347105D+00 Symmetry=b2u - MO Center= -3.6D-15, 5.5D-12, -5.2D-17, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 5.951752 3 C s 93 5.951752 6 C s - 111 -5.951752 7 C s 165 -5.951752 10 C s - 62 4.913306 4 C py 80 4.913306 5 C py - 43 4.828537 3 C px 97 -4.828537 6 C px - 115 4.828537 7 C px 169 -4.828537 10 C px - - Vector 148 Occ=0.000000D+00 E= 1.380771D+00 Symmetry=b1u - MO Center= 6.3D-14, -3.1D-13, 1.3D-16, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 195 0.298491 13 H pz 200 0.298491 14 H pz - 205 0.298491 15 H pz 220 0.298491 18 H pz - 67 -0.271070 4 C d 1 85 0.271070 5 C d 1 - 45 -0.175973 3 C pz 99 -0.175973 6 C pz - 117 -0.175973 7 C pz 171 -0.175973 10 C pz - - Vector 149 Occ=0.000000D+00 E= 1.388431D+00 Symmetry=au - MO Center= 2.6D-13, -1.6D-13, -4.9D-16, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.257044 3 C d -1 65 -0.257812 4 C d -1 - 83 0.257812 5 C d -1 101 -0.257044 6 C d -1 - 119 -0.257044 7 C d -1 173 0.257044 10 C d -1 - 185 -0.233497 11 H pz 190 0.233497 12 H pz - 210 0.233497 16 H pz 215 -0.233497 17 H pz - - Vector 150 Occ=0.000000D+00 E= 1.412850D+00 Symmetry=b1g - MO Center= -8.4D-13, -1.0D-11, 5.1D-16, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 6.069142 3 C py 107 -6.069142 6 C py - 125 -6.069142 7 C py 179 6.069142 10 C py - 62 -5.982121 4 C py 80 5.982121 5 C py - 16 -4.808965 1 C px 34 -4.808965 2 C px - 142 4.808965 8 C px 160 4.808965 9 C px - - Vector 151 Occ=0.000000D+00 E= 1.423734D+00 Symmetry=b3u - MO Center= -4.6D-15, 1.1D-11, -5.9D-17, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 13.528334 4 C px 79 13.528334 5 C px - 15 10.744956 1 C s 33 -10.744956 2 C s - 141 10.744956 8 C s 159 -10.744956 9 C s - 69 10.608763 4 C s 87 -10.608763 5 C s - 39 7.037555 3 C s 93 -7.037555 6 C s - - Vector 152 Occ=0.000000D+00 E= 1.603193D+00 Symmetry=b3u - MO Center= -3.9D-13, -5.9D-13, 4.9D-18, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 24.371495 4 C s 75 -24.371495 5 C s - 3 -13.185864 1 C s 21 13.185864 2 C s - 129 -13.185864 8 C s 147 13.185864 9 C s - 39 -10.545657 3 C s 93 10.545657 6 C s - 111 10.545657 7 C s 165 -10.545657 10 C s - - Vector 153 Occ=0.000000D+00 E= 1.660491D+00 Symmetry=b1g - MO Center= 1.6D-12, -9.9D-13, 2.1D-17, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 18.831659 3 C s 93 -18.831659 6 C s - 111 18.831659 7 C s 165 -18.831659 10 C s - 62 18.183429 4 C py 80 -18.183429 5 C py - 3 14.731389 1 C s 21 -14.731389 2 C s - 129 -14.731389 8 C s 147 14.731389 9 C s - - Vector 154 Occ=0.000000D+00 E= 1.710523D+00 Symmetry=ag - MO Center= 3.3D-13, -7.8D-13, -7.6D-18, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 5.311402 4 C s 87 5.311402 5 C s - 51 -2.816261 3 C s 105 -2.816261 6 C s - 123 -2.816261 7 C s 177 -2.816261 10 C s - 70 -0.710628 4 C px 88 0.710628 5 C px - 52 -0.698093 3 C px 106 0.698093 6 C px - - Vector 155 Occ=0.000000D+00 E= 1.714371D+00 Symmetry=b2g - MO Center= -2.7D-14, -1.1D-13, 8.7D-17, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 1.300718 4 C pz 81 -1.300718 5 C pz - 45 -0.868236 3 C pz 99 0.868236 6 C pz - 117 0.868236 7 C pz 171 -0.868236 10 C pz - 9 -0.719204 1 C pz 27 0.719204 2 C pz - 135 -0.719204 8 C pz 153 0.719204 9 C pz - - Vector 156 Occ=0.000000D+00 E= 1.722149D+00 Symmetry=b2u - MO Center= -4.5D-13, 7.9D-13, 1.9D-17, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 1.372940 3 C s 105 1.372940 6 C s - 123 -1.372940 7 C s 177 -1.372940 10 C s - 44 -0.865279 3 C py 98 -0.865279 6 C py - 116 -0.865279 7 C py 170 -0.865279 10 C py - 15 -0.789012 1 C s 33 -0.789012 2 C s - - Vector 157 Occ=0.000000D+00 E= 1.758375D+00 Symmetry=au - MO Center= 4.7D-14, 3.9D-13, -6.4D-17, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.694445 1 C pz 27 -0.694445 2 C pz - 135 -0.694445 8 C pz 153 0.694445 9 C pz - 18 -0.467976 1 C pz 36 0.467976 2 C pz - 144 0.467976 8 C pz 162 -0.467976 9 C pz - 45 0.453332 3 C pz 99 -0.453332 6 C pz - - Vector 158 Occ=0.000000D+00 E= 1.760887D+00 Symmetry=ag - MO Center= 2.5D-13, -3.9D-13, -1.3D-17, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 1.947852 4 C s 87 1.947852 5 C s - 51 -0.891596 3 C s 105 -0.891596 6 C s - 123 -0.891596 7 C s 177 -0.891596 10 C s - 39 0.741936 3 C s 93 0.741936 6 C s - 111 0.741936 7 C s 165 0.741936 10 C s - - Vector 159 Occ=0.000000D+00 E= 1.781447D+00 Symmetry=b1u - MO Center= 4.6D-14, 9.9D-14, 1.8D-17, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.469745 3 C pz 99 0.469745 6 C pz - 117 0.469745 7 C pz 171 0.469745 10 C pz - 63 -0.409346 4 C pz 81 -0.409346 5 C pz - 67 -0.386292 4 C d 1 85 0.386292 5 C d 1 - 195 -0.290203 13 H pz 200 -0.290203 14 H pz - - Vector 160 Occ=0.000000D+00 E= 1.818440D+00 Symmetry=b2u - MO Center= -3.1D-12, 1.5D-12, 1.2D-17, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 3.472142 3 C s 105 3.472142 6 C s - 123 -3.472142 7 C s 177 -3.472142 10 C s - 15 -2.166649 1 C s 33 -2.166649 2 C s - 141 2.166649 8 C s 159 2.166649 9 C s - 71 1.421195 4 C py 89 1.421195 5 C py - - Vector 161 Occ=0.000000D+00 E= 1.821744D+00 Symmetry=b2g - MO Center= 1.9D-14, -2.5D-13, 3.3D-17, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.675145 4 C pz 90 -0.675145 5 C pz - 63 -0.535008 4 C pz 81 0.535008 5 C pz - 9 -0.360256 1 C pz 27 0.360256 2 C pz - 135 -0.360256 8 C pz 153 0.360256 9 C pz - 47 0.354311 3 C d -1 101 -0.354311 6 C d -1 - - Vector 162 Occ=0.000000D+00 E= 1.822839D+00 Symmetry=b1g - MO Center= 2.2D-12, 3.0D-13, -1.6D-17, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 5.565733 4 C py 89 -5.565733 5 C py - 3 4.659409 1 C s 21 -4.659409 2 C s - 129 -4.659409 8 C s 147 4.659409 9 C s - 39 4.606188 3 C s 93 -4.606188 6 C s - 111 4.606188 7 C s 165 -4.606188 10 C s - - Vector 163 Occ=0.000000D+00 E= 1.831709D+00 Symmetry=ag - MO Center= 1.9D-12, -7.0D-12, 4.9D-18, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 9.187490 4 C s 87 9.187490 5 C s - 51 -5.019979 3 C s 105 -5.019979 6 C s - 123 -5.019979 7 C s 177 -5.019979 10 C s - 70 -2.179347 4 C px 88 2.179347 5 C px - 57 1.441709 4 C s 75 1.441709 5 C s - - Vector 164 Occ=0.000000D+00 E= 1.835420D+00 Symmetry=b3g - MO Center= -6.4D-14, -9.7D-14, -2.7D-17, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.402846 4 C d -1 83 0.402846 5 C d -1 - 45 0.369992 3 C pz 99 0.369992 6 C pz - 117 -0.369992 7 C pz 171 -0.369992 10 C pz - 195 -0.360119 13 H pz 200 -0.360119 14 H pz - 205 0.360119 15 H pz 220 0.360119 18 H pz - - Vector 165 Occ=0.000000D+00 E= 1.841430D+00 Symmetry=b2u - MO Center= 3.8D-15, 5.3D-12, -1.3D-16, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.662917 1 C s 33 2.662917 2 C s - 141 -2.662917 8 C s 159 -2.662917 9 C s - 51 -2.384335 3 C s 105 -2.384335 6 C s - 123 2.384335 7 C s 177 2.384335 10 C s - 39 2.052224 3 C s 93 2.052224 6 C s - - Vector 166 Occ=0.000000D+00 E= 1.870543D+00 Symmetry=ag - MO Center= 2.4D-14, 8.6D-13, 3.5D-18, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 3.574134 3 C s 105 3.574134 6 C s - 123 3.574134 7 C s 177 3.574134 10 C s - 15 -2.552504 1 C s 33 -2.552504 2 C s - 141 -2.552504 8 C s 159 -2.552504 9 C s - 69 -2.011083 4 C s 87 -2.011083 5 C s - - Vector 167 Occ=0.000000D+00 E= 1.875460D+00 Symmetry=b1g - MO Center= 1.3D-12, 3.1D-13, 8.0D-18, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 6.782038 3 C s 93 -6.782038 6 C s - 111 6.782038 7 C s 165 -6.782038 10 C s - 62 6.328531 4 C py 80 -6.328531 5 C py - 71 5.027431 4 C py 89 -5.027431 5 C py - 15 -2.508990 1 C s 33 2.508990 2 C s - - Vector 168 Occ=0.000000D+00 E= 1.881557D+00 Symmetry=b3u - MO Center= -1.4D-13, -2.1D-13, -2.0D-17, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 7.666701 4 C px 88 7.666701 5 C px - 51 3.583348 3 C s 105 -3.583348 6 C s - 123 -3.583348 7 C s 177 3.583348 10 C s - 69 3.547936 4 C s 87 -3.547936 5 C s - 57 -3.071086 4 C s 75 3.071086 5 C s - - Vector 169 Occ=0.000000D+00 E= 1.882255D+00 Symmetry=b3u - MO Center= -1.5D-13, -2.0D-13, -1.4D-17, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 5.190747 1 C s 33 -5.190747 2 C s - 141 5.190747 8 C s 159 -5.190747 9 C s - 70 4.571792 4 C px 88 4.571792 5 C px - 16 -3.363419 1 C px 34 -3.363419 2 C px - 142 -3.363419 8 C px 160 -3.363419 9 C px - - Vector 170 Occ=0.000000D+00 E= 1.904618D+00 Symmetry=b2u - MO Center= -2.5D-14, -5.1D-13, 3.3D-17, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.917194 1 C s 21 2.917194 2 C s - 129 -2.917194 8 C s 147 -2.917194 9 C s - 39 -2.358124 3 C s 93 -2.358124 6 C s - 111 2.358124 7 C s 165 2.358124 10 C s - 44 1.794891 3 C py 98 1.794891 6 C py - - Vector 171 Occ=0.000000D+00 E= 1.970437D+00 Symmetry=au - MO Center= -8.4D-13, 5.5D-14, 3.4D-17, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 195 0.361277 13 H pz 200 -0.361277 14 H pz - 205 0.361277 15 H pz 220 -0.361277 18 H pz - 49 -0.266978 3 C d 1 103 -0.266978 6 C d 1 - 121 0.266978 7 C d 1 175 0.266978 10 C d 1 - 65 -0.249825 4 C d -1 83 0.249825 5 C d -1 - - Vector 172 Occ=0.000000D+00 E= 1.979599D+00 Symmetry=b3g - MO Center= 8.2D-13, 1.5D-11, 7.5D-17, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 185 0.408066 11 H pz 190 0.408066 12 H pz - 210 -0.408066 16 H pz 215 -0.408066 17 H pz - 11 0.269945 1 C d -1 29 0.269945 2 C d -1 - 137 0.269945 8 C d -1 155 0.269945 9 C d -1 - 13 0.219189 1 C d 1 31 -0.219189 2 C d 1 - - Vector 173 Occ=0.000000D+00 E= 1.981519D+00 Symmetry=b1u - MO Center= -1.4D-13, -1.5D-11, 5.8D-19, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 185 0.394285 11 H pz 190 0.394285 12 H pz - 210 0.394285 16 H pz 215 0.394285 17 H pz - 11 0.287462 1 C d -1 29 0.287462 2 C d -1 - 137 -0.287462 8 C d -1 155 -0.287462 9 C d -1 - 195 0.224909 13 H pz 200 0.224909 14 H pz - - Vector 174 Occ=0.000000D+00 E= 2.000928D+00 Symmetry=ag - MO Center= 3.0D-12, 1.0D-13, 2.8D-17, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 4.826139 4 C s 75 4.826139 5 C s - 69 -3.315101 4 C s 87 -3.315101 5 C s - 61 -2.744726 4 C px 79 2.744726 5 C px - 51 2.385724 3 C s 105 2.385724 6 C s - 123 2.385724 7 C s 177 2.385724 10 C s - - Vector 175 Occ=0.000000D+00 E= 2.004094D+00 Symmetry=b3u - MO Center= -3.9D-12, 7.5D-13, -5.0D-17, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 8.168955 1 C s 33 -8.168955 2 C s - 141 8.168955 8 C s 159 -8.168955 9 C s - 69 8.020037 4 C s 87 -8.020037 5 C s - 57 -3.731491 4 C s 75 3.731491 5 C s - 17 2.782808 1 C py 35 -2.782808 2 C py - - Vector 176 Occ=0.000000D+00 E= 2.056967D+00 Symmetry=ag - MO Center= -1.2D-12, -1.1D-13, 9.1D-18, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 9.712335 4 C s 87 9.712335 5 C s - 51 -8.054911 3 C s 105 -8.054911 6 C s - 123 -8.054911 7 C s 177 -8.054911 10 C s - 15 3.194418 1 C s 33 3.194418 2 C s - 141 3.194418 8 C s 159 3.194418 9 C s - - Vector 177 Occ=0.000000D+00 E= 2.073716D+00 Symmetry=b2g - MO Center= -2.6D-15, -6.5D-14, -2.7D-17, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.958108 4 C pz 90 -0.958108 5 C pz - 49 -0.385906 3 C d 1 103 -0.385906 6 C d 1 - 121 -0.385906 7 C d 1 175 -0.385906 10 C d 1 - 195 0.347460 13 H pz 200 -0.347460 14 H pz - 205 -0.347460 15 H pz 220 0.347460 18 H pz - - Vector 178 Occ=0.000000D+00 E= 2.116484D+00 Symmetry=b2u - MO Center= -6.9D-13, -1.4D-13, 2.7D-18, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 11.390916 3 C s 105 11.390916 6 C s - 123 -11.390916 7 C s 177 -11.390916 10 C s - 15 -5.870854 1 C s 33 -5.870854 2 C s - 141 5.870854 8 C s 159 5.870854 9 C s - 71 4.625982 4 C py 89 4.625982 5 C py - - Vector 179 Occ=0.000000D+00 E= 2.151875D+00 Symmetry=b1g - MO Center= 1.8D-12, 1.7D-13, 1.4D-17, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 5.799273 4 C py 80 -5.799273 5 C py - 71 4.782316 4 C py 89 -4.782316 5 C py - 44 3.482196 3 C py 98 -3.482196 6 C py - 116 -3.482196 7 C py 170 3.482196 10 C py - 51 3.384023 3 C s 105 -3.384023 6 C s - - Vector 180 Occ=0.000000D+00 E= 2.181031D+00 Symmetry=b3u - MO Center= -1.7D-13, -5.8D-14, 1.1D-17, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 16.525944 4 C px 88 16.525944 5 C px - 53 8.981681 3 C py 107 -8.981681 6 C py - 125 8.981681 7 C py 179 -8.981681 10 C py - 16 -8.798396 1 C px 34 -8.798396 2 C px - 142 -8.798396 8 C px 160 -8.798396 9 C px - - Vector 181 Occ=0.000000D+00 E= 2.187227D+00 Symmetry=b1g - MO Center= -1.2D-10, 1.6D-12, -1.5D-17, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 6.071061 3 C py 107 -6.071061 6 C py - 125 -6.071061 7 C py 179 6.071061 10 C py - 16 -4.549770 1 C px 34 -4.549770 2 C px - 142 4.549770 8 C px 160 4.549770 9 C px - 17 -2.274667 1 C py 35 2.274667 2 C py - - Vector 182 Occ=0.000000D+00 E= 2.188173D+00 Symmetry=b2u - MO Center= 1.2D-10, 5.6D-13, 4.7D-17, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 5.157716 3 C s 105 5.157716 6 C s - 123 -5.157716 7 C s 177 -5.157716 10 C s - 15 -3.375923 1 C s 33 -3.375923 2 C s - 141 3.375923 8 C s 159 3.375923 9 C s - 52 2.257267 3 C px 106 -2.257267 6 C px - - Vector 183 Occ=0.000000D+00 E= 2.205518D+00 Symmetry=b3u - MO Center= 1.3D-12, 1.5D-14, -5.8D-17, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 2.956238 4 C s 75 -2.956238 5 C s - 69 -2.066089 4 C s 87 2.066089 5 C s - 3 -2.014777 1 C s 21 2.014777 2 C s - 129 -2.014777 8 C s 147 2.014777 9 C s - 61 1.704963 4 C px 79 1.704963 5 C px - - Vector 184 Occ=0.000000D+00 E= 2.206279D+00 Symmetry=b1u - MO Center= 8.5D-14, 7.2D-14, 2.6D-16, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.356208 3 C d 1 103 -0.356208 6 C d 1 - 121 -0.356208 7 C d 1 175 0.356208 10 C d 1 - 47 -0.318721 3 C d -1 101 -0.318721 6 C d -1 - 119 0.318721 7 C d -1 173 0.318721 10 C d -1 - 195 -0.248196 13 H pz 200 -0.248196 14 H pz - - Vector 185 Occ=0.000000D+00 E= 2.208176D+00 Symmetry=ag - MO Center= -6.0D-13, -1.2D-12, -2.1D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 4.200688 4 C s 75 4.200688 5 C s - 3 -1.744935 1 C s 21 -1.744935 2 C s - 129 -1.744935 8 C s 147 -1.744935 9 C s - 44 -1.723063 3 C py 98 -1.723063 6 C py - 116 1.723063 7 C py 170 1.723063 10 C py - - Vector 186 Occ=0.000000D+00 E= 2.264967D+00 Symmetry=b1g - MO Center= 2.1D-13, -2.1D-12, 3.3D-17, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 12.647750 4 C py 89 -12.647750 5 C py - 53 8.513305 3 C py 107 -8.513305 6 C py - 125 -8.513305 7 C py 179 8.513305 10 C py - 16 -7.467274 1 C px 34 -7.467274 2 C px - 142 7.467274 8 C px 160 7.467274 9 C px - - Vector 187 Occ=0.000000D+00 E= 2.271054D+00 Symmetry=b2u - MO Center= 1.9D-13, 1.2D-12, -2.1D-19, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 2.558013 3 C s 105 2.558013 6 C s - 123 -2.558013 7 C s 177 -2.558013 10 C s - 62 2.227399 4 C py 80 2.227399 5 C py - 3 2.146662 1 C s 21 2.146662 2 C s - 129 -2.146662 8 C s 147 -2.146662 9 C s - - Vector 188 Occ=0.000000D+00 E= 2.292308D+00 Symmetry=b2g - MO Center= -2.0D-14, 1.9D-13, -2.2D-17, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.648202 4 C d 1 85 0.648202 5 C d 1 - 72 0.561016 4 C pz 90 -0.561016 5 C pz - 13 0.297086 1 C d 1 31 0.297086 2 C d 1 - 139 0.297086 8 C d 1 157 0.297086 9 C d 1 - 11 -0.245206 1 C d -1 29 0.245206 2 C d -1 - - Vector 189 Occ=0.000000D+00 E= 2.320382D+00 Symmetry=b3g - MO Center= -1.9D-14, 4.5D-13, 4.8D-17, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.450160 3 C d -1 101 0.450160 6 C d -1 - 119 0.450160 7 C d -1 173 0.450160 10 C d -1 - 11 0.328684 1 C d -1 29 0.328684 2 C d -1 - 137 0.328684 8 C d -1 155 0.328684 9 C d -1 - 65 0.273780 4 C d -1 83 0.273780 5 C d -1 - - Vector 190 Occ=0.000000D+00 E= 2.323924D+00 Symmetry=au - MO Center= -3.8D-14, -3.7D-14, 2.9D-17, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.469614 1 C d 1 31 0.469614 2 C d 1 - 139 -0.469614 8 C d 1 157 -0.469614 9 C d 1 - 65 -0.397181 4 C d -1 83 0.397181 5 C d -1 - 185 0.194816 11 H pz 190 -0.194816 12 H pz - 210 -0.194816 16 H pz 215 0.194816 17 H pz - - Vector 191 Occ=0.000000D+00 E= 2.388932D+00 Symmetry=b3u - MO Center= -3.6D-14, -5.4D-13, 2.7D-17, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 7.729031 4 C s 87 -7.729031 5 C s - 15 7.446273 1 C s 33 -7.446273 2 C s - 141 7.446273 8 C s 159 -7.446273 9 C s - 61 7.185264 4 C px 79 7.185264 5 C px - 39 3.875164 3 C s 93 -3.875164 6 C s - - Vector 192 Occ=0.000000D+00 E= 2.397128D+00 Symmetry=b1u - MO Center= -5.6D-14, -2.7D-13, 7.1D-17, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.383318 3 C d -1 101 0.383318 6 C d -1 - 119 -0.383318 7 C d -1 173 -0.383318 10 C d -1 - 11 0.347450 1 C d -1 29 0.347450 2 C d -1 - 137 -0.347450 8 C d -1 155 -0.347450 9 C d -1 - 49 0.292143 3 C d 1 103 -0.292143 6 C d 1 - - Vector 193 Occ=0.000000D+00 E= 2.419492D+00 Symmetry=b1g - MO Center= 8.2D-14, -2.2D-14, -1.9D-17, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 2.669101 3 C py 107 -2.669101 6 C py - 125 -2.669101 7 C py 179 2.669101 10 C py - 71 2.313385 4 C py 89 -2.313385 5 C py - 16 -1.471870 1 C px 34 -1.471870 2 C px - 142 1.471870 8 C px 160 1.471870 9 C px - - Vector 194 Occ=0.000000D+00 E= 2.427036D+00 Symmetry=ag - MO Center= -5.3D-13, -4.3D-13, -6.3D-17, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 -4.215245 4 C s 87 -4.215245 5 C s - 51 3.905714 3 C s 105 3.905714 6 C s - 123 3.905714 7 C s 177 3.905714 10 C s - 57 -2.634878 4 C s 75 -2.634878 5 C s - 15 -1.796301 1 C s 33 -1.796301 2 C s - - Vector 195 Occ=0.000000D+00 E= 2.428199D+00 Symmetry=b3g - MO Center= -7.3D-14, -2.7D-13, -6.2D-17, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 -0.448361 4 C d -1 83 -0.448361 5 C d -1 - 49 0.443181 3 C d 1 103 -0.443181 6 C d 1 - 121 0.443181 7 C d 1 175 -0.443181 10 C d 1 - 195 -0.229802 13 H pz 200 -0.229802 14 H pz - 205 0.229802 15 H pz 220 0.229802 18 H pz - - Vector 196 Occ=0.000000D+00 E= 2.480582D+00 Symmetry=b2g - MO Center= 7.6D-14, 1.0D-13, 3.6D-17, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.421163 1 C d 1 31 0.421163 2 C d 1 - 72 0.419323 4 C pz 90 -0.419323 5 C pz - 139 0.421163 8 C d 1 157 0.421163 9 C d 1 - 11 0.316645 1 C d -1 29 -0.316645 2 C d -1 - 137 -0.316645 8 C d -1 155 0.316645 9 C d -1 - - Vector 197 Occ=0.000000D+00 E= 2.540512D+00 Symmetry=au - MO Center= 1.3D-13, -4.7D-14, 3.0D-17, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.466920 1 C d -1 29 -0.466920 2 C d -1 - 137 0.466920 8 C d -1 155 -0.466920 9 C d -1 - 49 -0.305621 3 C d 1 103 -0.305621 6 C d 1 - 121 0.305621 7 C d 1 175 0.305621 10 C d 1 - 47 -0.258796 3 C d -1 101 0.258796 6 C d -1 - - Vector 198 Occ=0.000000D+00 E= 2.581150D+00 Symmetry=b3u - MO Center= 5.0D-14, -1.5D-12, 2.8D-18, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 8.119345 4 C s 75 -8.119345 5 C s - 15 -5.625579 1 C s 33 5.625579 2 C s - 141 -5.625579 8 C s 159 5.625579 9 C s - 69 -4.620368 4 C s 87 4.620368 5 C s - 61 3.482404 4 C px 79 3.482404 5 C px - - Vector 199 Occ=0.000000D+00 E= 2.630385D+00 Symmetry=b2u - MO Center= 1.3D-13, -1.3D-14, -6.3D-18, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 3.488237 3 C s 93 3.488237 6 C s - 111 -3.488237 7 C s 165 -3.488237 10 C s - 51 -2.213286 3 C s 105 -2.213286 6 C s - 123 2.213286 7 C s 177 2.213286 10 C s - 62 1.942785 4 C py 80 1.942785 5 C py - - Vector 200 Occ=0.000000D+00 E= 2.647469D+00 Symmetry=b1g - MO Center= 2.8D-13, 1.6D-12, -2.7D-18, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 3.135785 1 C s 21 -3.135785 2 C s - 129 -3.135785 8 C s 147 3.135785 9 C s - 71 2.050959 4 C py 89 -2.050959 5 C py - 15 -1.959940 1 C s 33 1.959940 2 C s - 141 1.959940 8 C s 159 -1.959940 9 C s - - Vector 201 Occ=0.000000D+00 E= 2.662928D+00 Symmetry=au - MO Center= 4.6D-14, 2.7D-14, 1.2D-17, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.527662 4 C d -1 83 -0.527662 5 C d -1 - 13 0.346945 1 C d 1 31 0.346945 2 C d 1 - 139 -0.346945 8 C d 1 157 -0.346945 9 C d 1 - 47 0.323785 3 C d -1 101 -0.323785 6 C d -1 - 119 -0.323785 7 C d -1 173 0.323785 10 C d -1 - - Vector 202 Occ=0.000000D+00 E= 2.679929D+00 Symmetry=ag - MO Center= -5.2D-14, -1.2D-13, -4.4D-18, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 3.886296 4 C s 75 3.886296 5 C s - 39 -3.366613 3 C s 93 -3.366613 6 C s - 111 -3.366613 7 C s 165 -3.366613 10 C s - 51 1.467654 3 C s 105 1.467654 6 C s - 123 1.467654 7 C s 177 1.467654 10 C s - - Vector 203 Occ=0.000000D+00 E= 2.708658D+00 Symmetry=b2g - MO Center= 5.7D-14, -2.9D-13, 6.1D-17, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.530725 4 C d 1 85 0.530725 5 C d 1 - 47 -0.383818 3 C d -1 101 0.383818 6 C d -1 - 119 -0.383818 7 C d -1 173 0.383818 10 C d -1 - 11 0.286309 1 C d -1 29 -0.286309 2 C d -1 - 137 -0.286309 8 C d -1 155 0.286309 9 C d -1 - - Vector 204 Occ=0.000000D+00 E= 2.758815D+00 Symmetry=b2u - MO Center= -3.9D-13, 1.2D-13, 4.9D-18, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 3.420615 3 C s 105 3.420615 6 C s - 123 -3.420615 7 C s 177 -3.420615 10 C s - 71 1.517104 4 C py 89 1.517104 5 C py - 52 1.178272 3 C px 106 -1.178272 6 C px - 124 1.178272 7 C px 178 -1.178272 10 C px - - Vector 205 Occ=0.000000D+00 E= 2.777062D+00 Symmetry=ag - MO Center= 3.4D-13, 3.2D-12, -6.3D-18, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 1.613126 4 C s 87 1.613126 5 C s - 51 -1.271816 3 C s 105 -1.271816 6 C s - 123 -1.271816 7 C s 177 -1.271816 10 C s - 3 -0.832909 1 C s 21 -0.832909 2 C s - 129 -0.832909 8 C s 147 -0.832909 9 C s - - Vector 206 Occ=0.000000D+00 E= 2.795665D+00 Symmetry=b2u - MO Center= -4.2D-13, -3.0D-12, -7.7D-18, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 1.293941 4 C py 89 1.293941 5 C py - 15 1.281822 1 C s 33 1.281822 2 C s - 141 -1.281822 8 C s 159 -1.281822 9 C s - 182 0.824607 11 H s 187 0.824607 12 H s - 207 -0.824607 16 H s 212 -0.824607 17 H s - - Vector 207 Occ=0.000000D+00 E= 2.806151D+00 Symmetry=b3u - MO Center= -3.7D-13, -6.9D-14, -7.5D-18, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 2.693245 4 C px 79 2.693245 5 C px - 15 -1.859194 1 C s 33 1.859194 2 C s - 141 -1.859194 8 C s 159 1.859194 9 C s - 3 1.363160 1 C s 21 -1.363160 2 C s - 129 1.363160 8 C s 147 -1.363160 9 C s - - Vector 208 Occ=0.000000D+00 E= 2.827664D+00 Symmetry=b1g - MO Center= 2.6D-13, -2.1D-13, 3.9D-18, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 4.519744 3 C py 107 -4.519744 6 C py - 125 -4.519744 7 C py 179 4.519744 10 C py - 16 -3.668093 1 C px 34 -3.668093 2 C px - 142 3.668093 8 C px 160 3.668093 9 C px - 71 3.634211 4 C py 89 -3.634211 5 C py - - Vector 209 Occ=0.000000D+00 E= 2.919123D+00 Symmetry=b3u - MO Center= 7.3D-13, -4.3D-13, 1.3D-17, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 6.208968 4 C s 75 -6.208968 5 C s - 39 -4.719569 3 C s 93 4.719569 6 C s - 111 4.719569 7 C s 165 -4.719569 10 C s - 3 -4.179920 1 C s 21 4.179920 2 C s - 129 -4.179920 8 C s 147 4.179920 9 C s - - Vector 210 Occ=0.000000D+00 E= 2.922519D+00 Symmetry=ag - MO Center= -7.7D-13, 2.1D-13, -1.5D-18, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.790332 1 C s 33 1.790332 2 C s - 141 1.790332 8 C s 159 1.790332 9 C s - 51 -1.324017 3 C s 105 -1.324017 6 C s - 123 -1.324017 7 C s 177 -1.324017 10 C s - 69 -0.904414 4 C s 87 -0.904414 5 C s - - Vector 211 Occ=0.000000D+00 E= 2.955031D+00 Symmetry=b3u - MO Center= 9.2D-14, 5.7D-14, -2.5D-17, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 4.695499 4 C px 79 4.695499 5 C px - 15 4.662207 1 C s 33 -4.662207 2 C s - 141 4.662207 8 C s 159 -4.662207 9 C s - 69 3.595334 4 C s 87 -3.595334 5 C s - 57 3.464188 4 C s 75 -3.464188 5 C s - - Vector 212 Occ=0.000000D+00 E= 3.018146D+00 Symmetry=b1g - MO Center= -3.3D-14, 2.3D-13, -5.7D-19, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 -2.241044 4 C py 80 2.241044 5 C py - 53 2.139552 3 C py 107 -2.139552 6 C py - 125 -2.139552 7 C py 179 2.139552 10 C py - 39 -1.680792 3 C s 93 1.680792 6 C s - 111 -1.680792 7 C s 165 1.680792 10 C s - - Vector 213 Occ=0.000000D+00 E= 3.110311D+00 Symmetry=b1g - MO Center= -1.2D-13, -6.9D-14, 3.2D-18, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.192362 1 C px 34 1.192362 2 C px - 142 -1.192362 8 C px 160 -1.192362 9 C px - 53 -1.168722 3 C py 107 1.168722 6 C py - 125 1.168722 7 C py 179 -1.168722 10 C py - 62 -0.951048 4 C py 80 0.951048 5 C py - - Vector 214 Occ=0.000000D+00 E= 3.148017D+00 Symmetry=b2u - MO Center= 1.7D-13, -2.6D-13, -1.6D-18, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 3.998951 3 C s 105 3.998951 6 C s - 123 -3.998951 7 C s 177 -3.998951 10 C s - 15 -2.425370 1 C s 33 -2.425370 2 C s - 141 2.425370 8 C s 159 2.425370 9 C s - 52 1.529744 3 C px 106 -1.529744 6 C px - - Vector 215 Occ=0.000000D+00 E= 3.178930D+00 Symmetry=ag - MO Center= 7.3D-14, -4.0D-14, -6.6D-19, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 -2.617026 4 C s 87 -2.617026 5 C s - 51 2.474733 3 C s 105 2.474733 6 C s - 123 2.474733 7 C s 177 2.474733 10 C s - 15 -1.167551 1 C s 33 -1.167551 2 C s - 141 -1.167551 8 C s 159 -1.167551 9 C s - - Vector 216 Occ=0.000000D+00 E= 3.265195D+00 Symmetry=b3u - MO Center= 9.1D-14, -2.7D-14, 7.5D-19, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.606508 1 C s 33 -2.606508 2 C s - 141 2.606508 8 C s 159 -2.606508 9 C s - 69 2.369178 4 C s 87 -2.369178 5 C s - 61 -1.694601 4 C px 79 -1.694601 5 C px - 57 -1.331523 4 C s 75 1.331523 5 C s - - Vector 217 Occ=0.000000D+00 E= 3.571991D+00 Symmetry=b3u - MO Center= -1.6D-14, 2.7D-13, 2.1D-18, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 -2.483579 4 C s 75 2.483579 5 C s - 15 2.308804 1 C s 33 -2.308804 2 C s - 69 2.297749 4 C s 87 -2.297749 5 C s - 141 2.308804 8 C s 159 -2.308804 9 C s - 3 1.417574 1 C s 21 -1.417574 2 C s - - Vector 218 Occ=0.000000D+00 E= 3.686094D+00 Symmetry=b1g - MO Center= -3.0D-15, -2.2D-13, 1.1D-18, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 2.209954 3 C s 93 -2.209954 6 C s - 111 2.209954 7 C s 165 -2.209954 10 C s - 3 2.019494 1 C s 21 -2.019494 2 C s - 129 -2.019494 8 C s 147 2.019494 9 C s - 62 1.923157 4 C py 80 -1.923157 5 C py - - - center of mass - -------------- - x = -0.00000000 y = -0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 1452.253464122379 0.000000000000 0.000000000000 - 0.000000000000 576.401310952206 0.000000000000 - 0.000000000000 0.000000000000 2028.654775074586 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -34.000000 -34.000000 68.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 -0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - - 2 2 0 0 -38.505188 -190.866332 -190.866332 343.227476 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -38.410687 -428.030203 -428.030203 817.649720 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -48.227764 -24.113882 -24.113882 0.000000 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 18 - No. of electrons : 68 - Alpha electrons : 34 - Beta electrons : 34 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 220 - number of shells: 104 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06-2X Method XC Functional - Hartree-Fock (Exact) Exchange 0.540 - M06-2X Exchange Functional 1.000 - M06-2X Correlation Potential 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 15.0 434 - H 0.35 45 16.0 434 - Grid pruning is: on - Number of quadrature shells: 237 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - - NWChem DFT Gradient Module - -------------------------- - - - naphthalene in ma-SVP basis set - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C 1.336590 -4.571370 0.000000 -0.003118 0.007821 0.000000 - 2 C -1.336590 -4.571370 0.000000 0.003118 0.007821 0.000000 - 3 C -2.646767 -2.341846 0.000000 0.004377 -0.001415 0.000000 - 4 C -1.332338 0.000000 0.000000 0.011973 0.000000 0.000000 - 5 C 1.332338 0.000000 0.000000 -0.011973 -0.000000 0.000000 - 6 C 2.646767 -2.341846 0.000000 -0.004377 -0.001415 0.000000 - 7 C 2.646767 2.341846 0.000000 -0.004377 0.001415 0.000000 - 8 C 1.336590 4.571370 0.000000 -0.003118 -0.007821 0.000000 - 9 C -1.336590 4.571370 0.000000 0.003118 -0.007821 0.000000 - 10 C -2.646767 2.341846 0.000000 0.004377 0.001415 0.000000 - 11 H 2.340238 -6.380582 0.000000 0.000590 -0.002821 0.000000 - 12 H -2.340238 -6.380582 0.000000 -0.000590 -0.002821 0.000000 - 13 H -4.717381 -2.326064 0.000000 -0.002862 0.000099 0.000000 - 14 H 4.717381 -2.326064 0.000000 0.002862 0.000099 0.000000 - 15 H 4.717381 2.326064 0.000000 0.002862 -0.000099 0.000000 - 16 H 2.340238 6.380582 0.000000 0.000590 0.002821 0.000000 - 17 H -2.340238 6.380582 0.000000 -0.000590 0.002821 0.000000 - 18 H -4.717381 2.326064 0.000000 -0.002862 -0.000099 0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 1.53 | - ---------------------------------------- - | WALL | 0.00 | 1.53 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - -@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime -@ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -385.44466906 0.0D+00 0.01016 0.00203 0.00000 0.00000 9.6 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.41459 -0.00495 - 2 Stretch 1 6 1.36845 -0.00554 - 3 Stretch 1 11 1.09484 0.00275 - 4 Stretch 2 3 1.36845 -0.00554 - 5 Stretch 2 12 1.09484 0.00275 - 6 Stretch 3 4 1.42111 -0.00277 - 7 Stretch 3 13 1.09575 0.00286 - 8 Stretch 4 5 1.41009 -0.01016 - 9 Stretch 4 10 1.42111 -0.00277 - 10 Stretch 5 6 1.42111 -0.00277 - 11 Stretch 5 7 1.42111 -0.00277 - 12 Stretch 6 14 1.09575 0.00286 - 13 Stretch 7 8 1.36845 -0.00554 - 14 Stretch 7 15 1.09575 0.00286 - 15 Stretch 8 9 1.41459 -0.00495 - 16 Stretch 8 16 1.09484 0.00275 - 17 Stretch 9 10 1.36845 -0.00554 - 18 Stretch 9 17 1.09484 0.00275 - 19 Stretch 10 18 1.09575 0.00286 - 20 Bend 1 2 3 120.44057 -0.00008 - 21 Bend 1 2 12 119.01904 -0.00043 - 22 Bend 1 6 5 120.25485 -0.00077 - 23 Bend 1 6 14 120.87725 0.00043 - 24 Bend 2 1 6 120.44057 -0.00008 - 25 Bend 2 1 11 119.01904 -0.00043 - 26 Bend 2 3 4 120.25485 -0.00077 - 27 Bend 2 3 13 120.87725 0.00043 - 28 Bend 3 2 12 120.54040 0.00051 - 29 Bend 3 4 5 119.30458 0.00086 - 30 Bend 3 4 10 121.39084 -0.00171 - 31 Bend 4 3 13 118.86789 0.00034 - 32 Bend 4 5 6 119.30458 0.00086 - 33 Bend 4 5 7 119.30458 0.00086 - 34 Bend 4 10 9 120.25485 -0.00077 - 35 Bend 4 10 18 118.86789 0.00034 - 36 Bend 5 4 10 119.30458 0.00086 - 37 Bend 5 6 14 118.86789 0.00034 - 38 Bend 5 7 8 120.25485 -0.00077 - 39 Bend 5 7 15 118.86789 0.00034 - 40 Bend 6 1 11 120.54040 0.00051 - 41 Bend 6 5 7 121.39084 -0.00171 - 42 Bend 7 8 9 120.44057 -0.00008 - 43 Bend 7 8 16 120.54040 0.00051 - 44 Bend 8 7 15 120.87725 0.00043 - 45 Bend 8 9 10 120.44057 -0.00008 - 46 Bend 8 9 17 119.01904 -0.00043 - 47 Bend 9 8 16 119.01904 -0.00043 - 48 Bend 9 10 18 120.87725 0.00043 - 49 Bend 10 9 17 120.54040 0.00051 - 50 Torsion 1 2 3 4 0.00000 0.00000 - 51 Torsion 1 2 3 13 180.00000 -0.00000 - 52 Torsion 1 6 5 4 0.00000 0.00000 - 53 Torsion 1 6 5 7 180.00000 0.00000 - 54 Torsion 2 1 6 5 0.00000 0.00000 - 55 Torsion 2 1 6 14 180.00000 0.00000 - 56 Torsion 2 3 4 5 0.00000 0.00000 - 57 Torsion 2 3 4 10 180.00000 0.00000 - 58 Torsion 3 2 1 6 0.00000 -0.00000 - 59 Torsion 3 2 1 11 180.00000 -0.00000 - 60 Torsion 3 4 5 6 0.00000 -0.00000 - 61 Torsion 3 4 5 7 180.00000 -0.00000 - 62 Torsion 3 4 10 9 180.00000 0.00000 - 63 Torsion 3 4 10 18 0.00000 -0.00000 - 64 Torsion 4 3 2 12 180.00000 0.00000 - 65 Torsion 4 5 6 14 180.00000 0.00000 - 66 Torsion 4 5 7 8 0.00000 -0.00000 - 67 Torsion 4 5 7 15 180.00000 0.00000 - 68 Torsion 4 10 9 8 0.00000 -0.00000 - 69 Torsion 4 10 9 17 180.00000 -0.00000 - 70 Torsion 5 4 3 13 180.00000 0.00000 - 71 Torsion 5 4 10 9 0.00000 0.00000 - 72 Torsion 5 4 10 18 180.00000 -0.00000 - 73 Torsion 5 6 1 11 180.00000 -0.00000 - 74 Torsion 5 7 8 9 0.00000 0.00000 - 75 Torsion 5 7 8 16 180.00000 0.00000 - 76 Torsion 6 1 2 12 180.00000 -0.00000 - 77 Torsion 6 5 4 10 180.00000 -0.00000 - 78 Torsion 6 5 7 8 180.00000 -0.00000 - 79 Torsion 6 5 7 15 0.00000 0.00000 - 80 Torsion 7 5 4 10 -0.00000 -0.00000 - 81 Torsion 7 5 6 14 0.00000 0.00000 - 82 Torsion 7 8 9 10 0.00000 -0.00000 - 83 Torsion 7 8 9 17 180.00000 0.00000 - 84 Torsion 8 9 10 18 180.00000 0.00000 - 85 Torsion 9 8 7 15 180.00000 0.00000 - 86 Torsion 10 4 3 13 0.00000 0.00000 - 87 Torsion 10 9 8 16 180.00000 -0.00000 - 88 Torsion 11 1 2 12 0.00000 -0.00000 - 89 Torsion 11 1 6 14 0.00000 0.00000 - 90 Torsion 12 2 3 13 0.00000 -0.00000 - 91 Torsion 15 7 8 16 0.00000 0.00000 - 92 Torsion 16 8 9 17 -0.00000 0.00000 - 93 Torsion 17 9 10 18 0.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - naphthalene in ma-SVP basis set - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C ma-svp 8 18 4s3p1d - H ma-svp 3 5 2s1p - - - Symmetry analysis of basis - -------------------------- - - ag 43 - au 13 - b1g 38 - b1u 16 - b2g 16 - b2u 38 - b3g 13 - b3u 43 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 18 - No. of electrons : 68 - Alpha electrons : 34 - Beta electrons : 34 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 220 - number of shells: 104 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06-2X Method XC Functional - Hartree-Fock (Exact) Exchange 0.540 - M06-2X Exchange Functional 1.000 - M06-2X Correlation Potential 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 15.0 434 - H 0.35 45 16.0 434 - Grid pruning is: on - Number of quadrature shells: 237 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - WARNING : Found 2 linear dependencies - S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 2.40954E-06 - Largest S eigenvalue : 3.85287E-06 - - - !! The overlap matrix has 2 vectors deemed linearly dependent with - eigenvalues: - 2.41D-06 3.85D-06 - - - Loading old vectors from job with title : - -naphthalene in ma-SVP basis set - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 ag 2 b3u 3 b2u 4 b1g 5 ag - 6 b3u 7 b2u 8 ag 9 b1g 10 b3u - 11 ag 12 b2u 13 b3u 14 ag 15 b1g - 16 b2u 17 b3u 18 ag 19 b2u 20 b1g - 21 ag 22 b3u 23 ag 24 b1g 25 b2u - 26 b1u 27 b3u 28 b2u 29 b3g 30 b1g - 31 ag 32 b2g 33 b1u 34 au 35 b3g - 36 b2g 37 ag 38 b2u 39 b3u 40 b1u - 41 b1g 42 ag 43 ag 44 b3u - - Time after variat. SCF: 9.8 - Time prior to 1st pass: 9.8 - - Grid_pts file = ./dft_napht_masvp.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 11 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 242 - Stack Space remaining (MW): 26.21 26212740 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -385.4451391246 -8.43D+02 1.01D-03 1.40D-03 10.7 - d= 0,ls=0.0,diis 2 -385.4452794546 -1.40D-04 1.32D-04 1.54D-04 11.5 - d= 0,ls=0.0,diis 3 -385.4452879857 -8.53D-06 8.20D-05 9.22D-05 12.4 - d= 0,ls=0.0,diis 4 -385.4453001165 -1.21D-05 1.59D-05 3.97D-06 13.2 - d= 0,ls=0.0,diis 5 -385.4453006321 -5.16D-07 4.57D-06 3.25D-07 14.0 - - - Total DFT energy = -385.445300632137 - One electron energy = -1423.959483549073 - Coulomb energy = 638.283806622988 - Exchange-Corr. energy = -56.938634111695 - Nuclear repulsion energy = 457.169010405643 - - Numeric. integr. density = 67.999983205911 - - Total iterative time = 4.2s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 9.0 9.0 - au 1.0 1.0 - b1g 6.0 6.0 - b1u 2.0 2.0 - b2g 1.0 1.0 - b2u 7.0 7.0 - b3g 1.0 1.0 - b3u 7.0 7.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.056974D+01 Symmetry=ag - MO Center= -2.0D-11, 5.9D-15, 2.1D-21, r^2= 5.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 0.697921 4 C s 73 0.697921 5 C s - 69 -0.120179 4 C s 87 -0.120179 5 C s - 51 0.059016 3 C s 105 0.059016 6 C s - 123 0.059016 7 C s 177 0.059016 10 C s - 37 0.034851 3 C s 91 0.034851 6 C s - - Vector 2 Occ=2.000000D+00 E=-1.056914D+01 Symmetry=b3u - MO Center= 2.0D-11, -1.4D-18, 2.3D-32, r^2= 5.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 0.697199 4 C s 73 -0.697199 5 C s - 70 -0.058202 4 C px 88 -0.058202 5 C px - 37 0.038989 3 C s 91 -0.038989 6 C s - 109 -0.038989 7 C s 163 0.038989 10 C s - 56 0.032419 4 C s 74 -0.032419 5 C s - - Vector 3 Occ=2.000000D+00 E=-1.056426D+01 Symmetry=b2u - MO Center= -1.1D-10, -1.9D-10, -2.7D-17, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.411678 3 C s 91 0.411678 6 C s - 109 -0.411678 7 C s 163 -0.411678 10 C s - 1 0.274333 1 C s 19 0.274333 2 C s - 127 -0.274333 8 C s 145 -0.274333 9 C s - 51 -0.065130 3 C s 105 -0.065130 6 C s - - Vector 4 Occ=2.000000D+00 E=-1.056422D+01 Symmetry=ag - MO Center= 9.5D-11, 1.9D-10, 3.3D-21, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.408666 3 C s 91 0.408666 6 C s - 109 0.408666 7 C s 163 0.408666 10 C s - 1 0.277320 1 C s 19 0.277320 2 C s - 127 0.277320 8 C s 145 0.277320 9 C s - 69 -0.084268 4 C s 87 -0.084268 5 C s - - Vector 5 Occ=2.000000D+00 E=-1.056418D+01 Symmetry=b1g - MO Center= 1.1D-10, 1.8D-10, -8.1D-18, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.466004 3 C s 91 -0.466004 6 C s - 109 0.466004 7 C s 163 -0.466004 10 C s - 1 -0.165690 1 C s 19 0.165690 2 C s - 127 0.165690 8 C s 145 -0.165690 9 C s - 71 -0.082542 4 C py 89 0.082542 5 C py - - Vector 6 Occ=2.000000D+00 E=-1.056414D+01 Symmetry=b3u - MO Center= -9.5D-11, -1.8D-10, 2.1D-28, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.464566 3 C s 91 -0.464566 6 C s - 109 -0.464566 7 C s 163 0.464566 10 C s - 1 -0.165328 1 C s 19 0.165328 2 C s - 127 -0.165328 8 C s 145 0.165328 9 C s - 55 -0.054004 4 C s 73 0.054004 5 C s - - Vector 7 Occ=2.000000D+00 E=-1.056336D+01 Symmetry=b2u - MO Center= 9.0D-12, -6.3D-11, 5.5D-18, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.411665 1 C s 19 0.411665 2 C s - 127 -0.411665 8 C s 145 -0.411665 9 C s - 37 -0.274149 3 C s 91 -0.274149 6 C s - 109 0.274149 7 C s 163 0.274149 10 C s - 15 -0.027748 1 C s 33 -0.027748 2 C s - - Vector 8 Occ=2.000000D+00 E=-1.056334D+01 Symmetry=ag - MO Center= -1.5D-11, 6.3D-11, 4.6D-21, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.409695 1 C s 19 0.409695 2 C s - 127 0.409695 8 C s 145 0.409695 9 C s - 37 -0.276506 3 C s 91 -0.276506 6 C s - 109 -0.276506 7 C s 163 -0.276506 10 C s - 51 0.036816 3 C s 105 0.036816 6 C s - - Vector 9 Occ=2.000000D+00 E=-1.056291D+01 Symmetry=b1g - MO Center= -9.1D-12, -3.2D-16, -1.0D-29, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.465902 1 C s 19 -0.465902 2 C s - 127 -0.465902 8 C s 145 0.465902 9 C s - 37 0.165506 3 C s 91 -0.165506 6 C s - 109 0.165506 7 C s 163 -0.165506 10 C s - 53 0.080842 3 C py 107 -0.080842 6 C py - - Vector 10 Occ=2.000000D+00 E=-1.056289D+01 Symmetry=b3u - MO Center= 1.5D-11, -2.0D-13, 1.3D-17, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.466048 1 C s 19 -0.466048 2 C s - 127 0.466048 8 C s 145 -0.466048 9 C s - 37 0.164987 3 C s 91 -0.164987 6 C s - 109 -0.164987 7 C s 163 0.164987 10 C s - 70 -0.086142 4 C px 88 -0.086142 5 C px - - Vector 11 Occ=2.000000D+00 E=-9.758293D-01 Symmetry=ag - MO Center= -5.8D-15, 1.3D-14, -2.5D-18, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 0.255357 4 C s 74 0.255357 5 C s - 69 0.188738 4 C s 87 0.188738 5 C s - 38 0.162303 3 C s 92 0.162303 6 C s - 110 0.162303 7 C s 164 0.162303 10 C s - 2 0.134010 1 C s 20 0.134010 2 C s - - Vector 12 Occ=2.000000D+00 E=-9.186033D-01 Symmetry=b2u - MO Center= 3.5D-15, 6.5D-15, -1.5D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.225157 1 C s 20 0.225157 2 C s - 128 -0.225157 8 C s 146 -0.225157 9 C s - 38 0.158641 3 C s 92 0.158641 6 C s - 110 -0.158641 7 C s 164 -0.158641 10 C s - 1 -0.116661 1 C s 19 -0.116661 2 C s - - Vector 13 Occ=2.000000D+00 E=-8.660528D-01 Symmetry=b3u - MO Center= 5.7D-15, -1.9D-16, 6.3D-31, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 0.228831 3 C s 92 -0.228831 6 C s - 110 -0.228831 7 C s 164 0.228831 10 C s - 56 0.200476 4 C s 74 -0.200476 5 C s - 70 -0.154156 4 C px 88 -0.154156 5 C px - 37 -0.116444 3 C s 91 0.116444 6 C s - - Vector 14 Occ=2.000000D+00 E=-8.311092D-01 Symmetry=ag - MO Center= 1.9D-15, -1.9D-14, -5.6D-18, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 -0.245391 4 C s 74 -0.245391 5 C s - 2 0.230213 1 C s 20 0.230213 2 C s - 128 0.230213 8 C s 146 0.230213 9 C s - 55 0.120190 4 C s 73 0.120190 5 C s - 1 -0.116105 1 C s 19 -0.116105 2 C s - - Vector 15 Occ=2.000000D+00 E=-8.077278D-01 Symmetry=b1g - MO Center= 4.5D-15, 4.1D-15, -2.1D-17, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.279011 4 C py 89 -0.279011 5 C py - 38 -0.234185 3 C s 92 0.234185 6 C s - 110 -0.234185 7 C s 164 0.234185 10 C s - 2 0.160440 1 C s 20 -0.160440 2 C s - 128 -0.160440 8 C s 146 0.160440 9 C s - - Vector 16 Occ=2.000000D+00 E=-7.069495D-01 Symmetry=b2u - MO Center= -4.2D-15, 2.0D-15, 1.7D-30, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 -0.188071 3 C s 105 -0.188071 6 C s - 123 0.188071 7 C s 177 0.188071 10 C s - 38 0.186097 3 C s 92 0.186097 6 C s - 110 -0.186097 7 C s 164 -0.186097 10 C s - 59 -0.158795 4 C py 77 -0.158795 5 C py - - Vector 17 Occ=2.000000D+00 E=-6.918842D-01 Symmetry=b3u - MO Center= -3.8D-15, -3.3D-15, 4.9D-31, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 0.200105 4 C s 74 -0.200105 5 C s - 2 0.188034 1 C s 20 -0.188034 2 C s - 128 0.188034 8 C s 146 -0.188034 9 C s - 41 0.167568 3 C py 95 -0.167568 6 C py - 113 0.167568 7 C py 167 -0.167568 10 C py - - Vector 18 Occ=2.000000D+00 E=-6.778770D-01 Symmetry=ag - MO Center= -1.4D-16, -8.4D-15, 3.4D-18, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 0.199192 4 C px 76 -0.199192 5 C px - 38 -0.169498 3 C s 92 -0.169498 6 C s - 110 -0.169498 7 C s 164 -0.169498 10 C s - 69 -0.149930 4 C s 87 -0.149930 5 C s - 56 0.142441 4 C s 74 0.142441 5 C s - - Vector 19 Occ=2.000000D+00 E=-5.924074D-01 Symmetry=b2u - MO Center= -3.6D-15, 6.6D-15, -5.0D-31, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.182319 3 C s 105 0.182319 6 C s - 123 -0.182319 7 C s 177 -0.182319 10 C s - 40 0.154415 3 C px 94 -0.154415 6 C px - 112 0.154415 7 C px 166 -0.154415 10 C px - 4 -0.145672 1 C px 22 0.145672 2 C px - - Vector 20 Occ=2.000000D+00 E=-5.824314D-01 Symmetry=b1g - MO Center= 5.4D-17, 2.7D-16, -2.1D-32, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.339994 3 C s 93 -0.339994 6 C s - 111 0.339994 7 C s 165 -0.339994 10 C s - 3 0.281795 1 C s 21 -0.281795 2 C s - 129 -0.281795 8 C s 147 0.281795 9 C s - 62 0.178014 4 C py 80 -0.178014 5 C py - - Vector 21 Occ=2.000000D+00 E=-5.697026D-01 Symmetry=ag - MO Center= -7.6D-15, 1.0D-14, -5.0D-16, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.214315 1 C py 23 0.214315 2 C py - 131 -0.214315 8 C py 149 -0.214315 9 C py - 41 -0.142834 3 C py 95 -0.142834 6 C py - 113 0.142834 7 C py 167 0.142834 10 C py - 57 -0.141816 4 C s 75 -0.141816 5 C s - - Vector 22 Occ=2.000000D+00 E=-5.179442D-01 Symmetry=b3u - MO Center= -3.1D-14, -4.5D-14, 4.7D-17, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 0.392515 4 C s 75 -0.392515 5 C s - 70 0.226707 4 C px 88 0.226707 5 C px - 40 0.212435 3 C px 94 0.212435 6 C px - 112 0.212435 7 C px 166 0.212435 10 C px - 191 -0.205606 13 H s 196 0.205606 14 H s - - Vector 23 Occ=2.000000D+00 E=-5.138039D-01 Symmetry=ag - MO Center= 3.1D-14, 3.4D-16, -2.5D-29, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 0.249049 4 C px 76 -0.249049 5 C px - 4 0.224327 1 C px 22 -0.224327 2 C px - 130 0.224327 8 C px 148 -0.224327 9 C px - 57 0.149506 4 C s 75 0.149506 5 C s - 181 0.116470 11 H s 186 0.116470 12 H s - - Vector 24 Occ=2.000000D+00 E=-4.874702D-01 Symmetry=b1g - MO Center= -2.3D-17, 4.4D-14, -5.8D-31, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.238150 3 C px 94 0.238150 6 C px - 112 -0.238150 7 C px 166 -0.238150 10 C px - 71 0.225914 4 C py 89 -0.225914 5 C py - 191 -0.193266 13 H s 196 0.193266 14 H s - 201 -0.193266 15 H s 216 0.193266 18 H s - - Vector 25 Occ=2.000000D+00 E=-4.866149D-01 Symmetry=b2u - MO Center= -1.3D-14, -9.3D-15, 3.5D-17, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 59 -0.225536 4 C py 77 -0.225536 5 C py - 41 0.213227 3 C py 95 0.213227 6 C py - 113 0.213227 7 C py 167 0.213227 10 C py - 5 -0.190758 1 C py 23 -0.190758 2 C py - 131 -0.190758 8 C py 149 -0.190758 9 C py - - Vector 26 Occ=2.000000D+00 E=-4.687275D-01 Symmetry=b1u - MO Center= -5.0D-15, 7.6D-16, 5.2D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.242666 4 C pz 78 0.242666 5 C pz - 42 0.165070 3 C pz 96 0.165070 6 C pz - 114 0.165070 7 C pz 168 0.165070 10 C pz - 6 0.135591 1 C pz 24 0.135591 2 C pz - 132 0.135591 8 C pz 150 0.135591 9 C pz - - Vector 27 Occ=2.000000D+00 E=-4.679577D-01 Symmetry=b3u - MO Center= 2.6D-15, 2.6D-15, -3.8D-17, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.218780 1 C py 23 -0.218780 2 C py - 131 -0.218780 8 C py 149 0.218780 9 C py - 181 -0.203129 11 H s 186 0.203129 12 H s - 206 -0.203129 16 H s 211 0.203129 17 H s - 39 -0.197576 3 C s 93 0.197576 6 C s - - Vector 28 Occ=2.000000D+00 E=-4.343098D-01 Symmetry=b2u - MO Center= 4.9D-17, -1.3D-16, -1.9D-30, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.243076 1 C px 22 -0.243076 2 C px - 130 -0.243076 8 C px 148 0.243076 9 C px - 191 -0.148908 13 H s 196 -0.148908 14 H s - 201 0.148908 15 H s 216 0.148908 18 H s - 40 0.146534 3 C px 94 -0.146534 6 C px - - Vector 29 Occ=2.000000D+00 E=-4.009839D-01 Symmetry=b1g - MO Center= 1.4D-14, -1.5D-15, -7.5D-17, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.228934 3 C py 95 -0.228934 6 C py - 113 -0.228934 7 C py 167 0.228934 10 C py - 59 -0.225573 4 C py 77 0.225573 5 C py - 5 0.186155 1 C py 23 -0.186155 2 C py - 131 0.186155 8 C py 149 -0.186155 9 C py - - Vector 30 Occ=2.000000D+00 E=-3.983654D-01 Symmetry=b3g - MO Center= 1.1D-15, 5.3D-15, 1.4D-15, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.236232 1 C pz 24 0.236232 2 C pz - 132 -0.236232 8 C pz 150 -0.236232 9 C pz - 42 0.156065 3 C pz 96 0.156065 6 C pz - 114 -0.156065 7 C pz 168 -0.156065 10 C pz - 9 0.136117 1 C pz 27 0.136117 2 C pz - - Vector 31 Occ=2.000000D+00 E=-3.934549D-01 Symmetry=ag - MO Center= 9.2D-16, 4.2D-16, -2.0D-18, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 0.279260 4 C px 76 -0.279260 5 C px - 191 0.169914 13 H s 196 0.169914 14 H s - 201 0.169914 15 H s 216 0.169914 18 H s - 4 -0.167277 1 C px 22 0.167277 2 C px - 130 -0.167277 8 C px 148 0.167277 9 C px - - Vector 32 Occ=2.000000D+00 E=-3.495297D-01 Symmetry=b2g - MO Center= 6.8D-15, 8.9D-15, 2.4D-16, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.233359 3 C pz 96 -0.233359 6 C pz - 114 -0.233359 7 C pz 168 0.233359 10 C pz - 60 0.194644 4 C pz 78 -0.194644 5 C pz - 45 0.146862 3 C pz 99 -0.146862 6 C pz - 117 -0.146862 7 C pz 171 0.146862 10 C pz - - Vector 33 Occ=2.000000D+00 E=-3.010230D-01 Symmetry=b1u - MO Center= 4.5D-17, -6.2D-15, 2.9D-18, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.270058 4 C pz 78 0.270058 5 C pz - 6 -0.233764 1 C pz 24 -0.233764 2 C pz - 132 -0.233764 8 C pz 150 -0.233764 9 C pz - 63 0.190750 4 C pz 81 0.190750 5 C pz - 9 -0.160596 1 C pz 27 -0.160596 2 C pz - - Vector 34 Occ=2.000000D+00 E=-2.719710D-01 Symmetry=au - MO Center= -8.1D-16, -8.8D-15, 5.7D-17, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.254716 3 C pz 96 -0.254716 6 C pz - 114 0.254716 7 C pz 168 -0.254716 10 C pz - 45 0.185815 3 C pz 99 -0.185815 6 C pz - 117 0.185815 7 C pz 171 -0.185815 10 C pz - 6 -0.168123 1 C pz 24 0.168123 2 C pz - - Vector 35 Occ=0.000000D+00 E=-1.977487D-02 Symmetry=b3g - MO Center= -2.5D-15, 7.0D-15, -1.5D-15, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.284674 3 C pz 99 0.284674 6 C pz - 117 -0.284674 7 C pz 171 -0.284674 10 C pz - 42 0.257001 3 C pz 96 0.257001 6 C pz - 114 -0.257001 7 C pz 168 -0.257001 10 C pz - 54 0.253355 3 C pz 108 0.253355 6 C pz - - Vector 36 Occ=0.000000D+00 E= 7.942344D-03 Symmetry=b2g - MO Center= -1.4D-16, 1.9D-16, -2.8D-17, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.403652 4 C pz 90 -0.403652 5 C pz - 18 0.375075 1 C pz 36 -0.375075 2 C pz - 144 0.375075 8 C pz 162 -0.375075 9 C pz - 63 0.341660 4 C pz 81 -0.341660 5 C pz - 9 0.282212 1 C pz 27 -0.282212 2 C pz - - Vector 37 Occ=0.000000D+00 E= 1.935633D-02 Symmetry=ag - MO Center= 1.4D-11, -1.8D-11, 1.1D-15, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 8.470721 4 C s 87 8.470721 5 C s - 51 -5.135767 3 C s 105 -5.135767 6 C s - 123 -5.135767 7 C s 177 -5.135767 10 C s - 70 -2.890116 4 C px 88 2.890116 5 C px - 53 -1.300308 3 C py 107 -1.300308 6 C py - - Vector 38 Occ=0.000000D+00 E= 2.527225D-02 Symmetry=b2u - MO Center= -2.1D-14, 1.9D-11, -5.8D-16, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.204987 1 C s 33 6.204987 2 C s - 141 -6.204987 8 C s 159 -6.204987 9 C s - 51 -4.525527 3 C s 105 -4.525527 6 C s - 123 4.525527 7 C s 177 4.525527 10 C s - 53 2.932699 3 C py 107 2.932699 6 C py - - Vector 39 Occ=0.000000D+00 E= 2.623752D-02 Symmetry=b3u - MO Center= 1.1D-12, 6.6D-13, 6.9D-15, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 5.566277 4 C px 88 5.566277 5 C px - 51 3.763245 3 C s 105 -3.763245 6 C s - 123 -3.763245 7 C s 177 3.763245 10 C s - 15 -3.672306 1 C s 33 3.672306 2 C s - 141 -3.672306 8 C s 159 3.672306 9 C s - - Vector 40 Occ=0.000000D+00 E= 3.724203D-02 Symmetry=b1u - MO Center= -1.8D-15, -2.9D-15, -1.2D-15, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 0.741946 3 C pz 108 0.741946 6 C pz - 126 0.741946 7 C pz 180 0.741946 10 C pz - 72 -0.657505 4 C pz 90 -0.657505 5 C pz - 63 -0.252297 4 C pz 81 -0.252297 5 C pz - 18 -0.245388 1 C pz 36 -0.245388 2 C pz - - Vector 41 Occ=0.000000D+00 E= 4.677552D-02 Symmetry=b1g - MO Center= 4.1D-12, -2.1D-12, -4.9D-15, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 9.836714 4 C py 89 -9.836714 5 C py - 15 -6.248470 1 C s 33 6.248470 2 C s - 141 6.248470 8 C s 159 -6.248470 9 C s - 53 4.871988 3 C py 107 -4.871988 6 C py - 125 -4.871988 7 C py 179 4.871988 10 C py - - Vector 42 Occ=0.000000D+00 E= 4.730637D-02 Symmetry=ag - MO Center= -4.2D-12, -5.8D-12, 3.7D-16, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 11.632902 3 C s 105 11.632902 6 C s - 123 11.632902 7 C s 177 11.632902 10 C s - 69 -9.715983 4 C s 87 -9.715983 5 C s - 15 -6.800977 1 C s 33 -6.800977 2 C s - 141 -6.800977 8 C s 159 -6.800977 9 C s - - Vector 43 Occ=0.000000D+00 E= 6.666873D-02 Symmetry=ag - MO Center= -1.8D-12, 2.3D-14, -3.4D-16, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 14.379164 4 C s 87 14.379164 5 C s - 51 -7.594327 3 C s 105 -7.594327 6 C s - 123 -7.594327 7 C s 177 -7.594327 10 C s - 70 -3.051310 4 C px 88 3.051310 5 C px - 53 -1.909925 3 C py 107 -1.909925 6 C py - - Vector 44 Occ=0.000000D+00 E= 7.801205D-02 Symmetry=b3u - MO Center= -6.5D-12, 7.0D-12, 2.0D-14, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 15.341202 1 C s 33 -15.341202 2 C s - 141 15.341202 8 C s 159 -15.341202 9 C s - 69 11.642904 4 C s 87 -11.642904 5 C s - 70 10.483372 4 C px 88 10.483372 5 C px - 51 5.373211 3 C s 105 -5.373211 6 C s - - Vector 45 Occ=0.000000D+00 E= 7.839072D-02 Symmetry=b2u - MO Center= -7.8D-12, 3.7D-12, 2.5D-14, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 17.425103 3 C s 105 17.425103 6 C s - 123 -17.425103 7 C s 177 -17.425103 10 C s - 15 -7.857750 1 C s 33 -7.857750 2 C s - 141 7.857750 8 C s 159 7.857750 9 C s - 71 6.470209 4 C py 89 6.470209 5 C py - - Vector 46 Occ=0.000000D+00 E= 8.237046D-02 Symmetry=b1u - MO Center= 1.5D-16, -3.7D-15, 2.7D-17, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.306541 1 C pz 36 0.306541 2 C pz - 144 0.306541 8 C pz 162 0.306541 9 C pz - 54 0.294734 3 C pz 108 0.294734 6 C pz - 126 0.294734 7 C pz 180 0.294734 10 C pz - 45 -0.251277 3 C pz 99 -0.251277 6 C pz - - Vector 47 Occ=0.000000D+00 E= 9.111866D-02 Symmetry=b2g - MO Center= -1.4D-14, -4.7D-15, -2.6D-14, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 4.163514 4 C pz 90 -4.163514 5 C pz - 54 -2.319999 3 C pz 108 2.319999 6 C pz - 126 2.319999 7 C pz 180 -2.319999 10 C pz - 18 -0.965102 1 C pz 36 0.965102 2 C pz - 144 -0.965102 8 C pz 162 0.965102 9 C pz - - Vector 48 Occ=0.000000D+00 E= 1.025175D-01 Symmetry=b2u - MO Center= -7.2D-13, -4.2D-13, -2.7D-16, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.164049 1 C s 33 7.164049 2 C s - 141 -7.164049 8 C s 159 -7.164049 9 C s - 71 4.365321 4 C py 89 4.365321 5 C py - 53 2.638767 3 C py 107 2.638767 6 C py - 125 2.638767 7 C py 179 2.638767 10 C py - - Vector 49 Occ=0.000000D+00 E= 1.061601D-01 Symmetry=b3g - MO Center= -5.3D-17, 2.8D-16, -2.4D-14, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.624043 1 C pz 36 0.624043 2 C pz - 144 -0.624043 8 C pz 162 -0.624043 9 C pz - 9 -0.242750 1 C pz 27 -0.242750 2 C pz - 135 0.242750 8 C pz 153 0.242750 9 C pz - 54 -0.161303 3 C pz 108 -0.161303 6 C pz - - Vector 50 Occ=0.000000D+00 E= 1.143882D-01 Symmetry=au - MO Center= 1.2D-15, 7.8D-15, 2.7D-15, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.733674 1 C pz 36 -1.733674 2 C pz - 144 -1.733674 8 C pz 162 1.733674 9 C pz - 54 0.704019 3 C pz 108 -0.704019 6 C pz - 126 0.704019 7 C pz 180 -0.704019 10 C pz - 45 0.257089 3 C pz 99 -0.257089 6 C pz - - Vector 51 Occ=0.000000D+00 E= 1.198822D-01 Symmetry=b1g - MO Center= 2.2D-12, -1.2D-11, 1.0D-15, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -10.419352 3 C py 107 10.419352 6 C py - 125 10.419352 7 C py 179 -10.419352 10 C py - 16 9.531554 1 C px 34 9.531554 2 C px - 142 -9.531554 8 C px 160 -9.531554 9 C px - 51 5.682053 3 C s 105 -5.682053 6 C s - - Vector 52 Occ=0.000000D+00 E= 1.290633D-01 Symmetry=b3u - MO Center= 3.5D-12, -3.2D-12, 7.6D-16, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 7.140793 3 C s 105 -7.140793 6 C s - 123 -7.140793 7 C s 177 7.140793 10 C s - 69 3.697176 4 C s 87 -3.697176 5 C s - 15 -3.657606 1 C s 33 3.657606 2 C s - 141 -3.657606 8 C s 159 3.657606 9 C s - - Vector 53 Occ=0.000000D+00 E= 1.339267D-01 Symmetry=ag - MO Center= -3.6D-12, -8.1D-12, 2.6D-16, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 9.108142 4 C s 87 9.108142 5 C s - 51 -6.746079 3 C s 105 -6.746079 6 C s - 123 -6.746079 7 C s 177 -6.746079 10 C s - 52 -2.455214 3 C px 106 2.455214 6 C px - 124 2.455214 7 C px 178 -2.455214 10 C px - - Vector 54 Occ=0.000000D+00 E= 1.515535D-01 Symmetry=b1u - MO Center= -4.7D-14, 2.1D-14, -4.9D-14, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.774085 1 C pz 36 0.774085 2 C pz - 144 0.774085 8 C pz 162 0.774085 9 C pz - 54 -0.592467 3 C pz 108 -0.592467 6 C pz - 126 -0.592467 7 C pz 180 -0.592467 10 C pz - 72 -0.306684 4 C pz 90 -0.306684 5 C pz - - Vector 55 Occ=0.000000D+00 E= 1.539915D-01 Symmetry=au - MO Center= -2.9D-15, 6.1D-14, -3.3D-14, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 0.778588 3 C pz 108 -0.778588 6 C pz - 126 0.778588 7 C pz 180 -0.778588 10 C pz - 9 0.440634 1 C pz 27 -0.440634 2 C pz - 135 -0.440634 8 C pz 153 0.440634 9 C pz - 18 -0.417784 1 C pz 36 0.417784 2 C pz - - Vector 56 Occ=0.000000D+00 E= 1.604614D-01 Symmetry=ag - MO Center= 1.6D-12, -3.8D-13, 4.8D-14, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 21.508433 3 C s 105 21.508433 6 C s - 123 21.508433 7 C s 177 21.508433 10 C s - 15 -16.193774 1 C s 33 -16.193774 2 C s - 141 -16.193774 8 C s 159 -16.193774 9 C s - 69 -10.997631 4 C s 87 -10.997631 5 C s - - Vector 57 Occ=0.000000D+00 E= 1.608903D-01 Symmetry=b1g - MO Center= 3.7D-11, -2.7D-11, 3.5D-14, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 19.685592 4 C py 89 -19.685592 5 C py - 15 -15.332776 1 C s 33 15.332776 2 C s - 141 15.332776 8 C s 159 -15.332776 9 C s - 51 13.205054 3 C s 105 -13.205054 6 C s - 123 13.205054 7 C s 177 -13.205054 10 C s - - Vector 58 Occ=0.000000D+00 E= 1.689901D-01 Symmetry=b2g - MO Center= 4.3D-14, -7.4D-14, -5.4D-16, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 3.080206 1 C pz 36 -3.080206 2 C pz - 144 3.080206 8 C pz 162 -3.080206 9 C pz - 72 -2.581000 4 C pz 90 2.581000 5 C pz - 54 1.963231 3 C pz 108 -1.963231 6 C pz - 126 -1.963231 7 C pz 180 1.963231 10 C pz - - Vector 59 Occ=0.000000D+00 E= 1.733192D-01 Symmetry=b1u - MO Center= 3.8D-14, 1.7D-14, 1.4D-15, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 2.512525 4 C pz 90 2.512525 5 C pz - 54 -1.722029 3 C pz 108 -1.722029 6 C pz - 126 -1.722029 7 C pz 180 -1.722029 10 C pz - 63 -0.474790 4 C pz 81 -0.474790 5 C pz - 18 0.437094 1 C pz 36 0.437094 2 C pz - - Vector 60 Occ=0.000000D+00 E= 1.747029D-01 Symmetry=b3u - MO Center= 3.2D-13, 6.8D-12, -3.5D-16, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 8.281053 1 C s 33 -8.281053 2 C s - 141 8.281053 8 C s 159 -8.281053 9 C s - 70 -7.988711 4 C px 88 -7.988711 5 C px - 53 -6.802334 3 C py 107 6.802334 6 C py - 125 -6.802334 7 C py 179 6.802334 10 C py - - Vector 61 Occ=0.000000D+00 E= 1.799806D-01 Symmetry=ag - MO Center= -4.3D-12, 1.1D-12, -1.3D-15, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 36.773620 4 C s 87 36.773620 5 C s - 51 -28.912321 3 C s 105 -28.912321 6 C s - 123 -28.912321 7 C s 177 -28.912321 10 C s - 15 10.024179 1 C s 33 10.024179 2 C s - 141 10.024179 8 C s 159 10.024179 9 C s - - Vector 62 Occ=0.000000D+00 E= 1.810076D-01 Symmetry=b2u - MO Center= -4.6D-12, -1.5D-12, 5.2D-18, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 3.134121 1 C px 34 -3.134121 2 C px - 52 3.123602 3 C px 106 -3.123602 6 C px - 124 3.123602 7 C px 142 -3.134121 8 C px - 160 3.134121 9 C px 178 -3.123602 10 C px - 71 2.729430 4 C py 89 2.729430 5 C py - - Vector 63 Occ=0.000000D+00 E= 1.921454D-01 Symmetry=b3g - MO Center= 3.3D-15, -3.9D-14, 1.2D-15, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 2.126472 3 C pz 108 2.126472 6 C pz - 126 -2.126472 7 C pz 180 -2.126472 10 C pz - 18 -1.150290 1 C pz 36 -1.150290 2 C pz - 144 1.150290 8 C pz 162 1.150290 9 C pz - 45 -0.367193 3 C pz 99 -0.367193 6 C pz - - Vector 64 Occ=0.000000D+00 E= 1.960358D-01 Symmetry=b2u - MO Center= -1.9D-11, 9.8D-12, 3.8D-16, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 41.098182 3 C s 105 41.098182 6 C s - 123 -41.098182 7 C s 177 -41.098182 10 C s - 15 -26.979223 1 C s 33 -26.979223 2 C s - 141 26.979223 8 C s 159 26.979223 9 C s - 52 10.787101 3 C px 106 -10.787101 6 C px - - Vector 65 Occ=0.000000D+00 E= 1.963276D-01 Symmetry=b3u - MO Center= 1.7D-12, 2.2D-11, -7.6D-17, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 45.846438 1 C s 33 -45.846438 2 C s - 141 45.846438 8 C s 159 -45.846438 9 C s - 69 35.407370 4 C s 87 -35.407370 5 C s - 17 10.062383 1 C py 35 -10.062383 2 C py - 143 -10.062383 8 C py 161 10.062383 9 C py - - Vector 66 Occ=0.000000D+00 E= 2.188120D-01 Symmetry=b2u - MO Center= -6.4D-12, 4.8D-13, 2.5D-17, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 17.253870 3 C s 105 17.253870 6 C s - 123 -17.253870 7 C s 177 -17.253870 10 C s - 71 5.641046 4 C py 89 5.641046 5 C py - 53 4.386150 3 C py 107 4.386150 6 C py - 125 4.386150 7 C py 179 4.386150 10 C py - - Vector 67 Occ=0.000000D+00 E= 2.233508D-01 Symmetry=b3u - MO Center= 1.1D-12, 4.7D-12, -5.8D-17, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 22.743987 1 C s 33 -22.743987 2 C s - 141 22.743987 8 C s 159 -22.743987 9 C s - 69 22.041250 4 C s 87 -22.041250 5 C s - 70 14.582384 4 C px 88 14.582384 5 C px - 51 12.306630 3 C s 105 -12.306630 6 C s - - Vector 68 Occ=0.000000D+00 E= 2.252508D-01 Symmetry=b1g - MO Center= -1.6D-12, -6.3D-14, -3.2D-16, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 29.917263 4 C py 89 -29.917263 5 C py - 16 -24.743034 1 C px 34 -24.743034 2 C px - 142 24.743034 8 C px 160 24.743034 9 C px - 53 22.411819 3 C py 107 -22.411819 6 C py - 125 -22.411819 7 C py 179 22.411819 10 C py - - Vector 69 Occ=0.000000D+00 E= 2.264793D-01 Symmetry=ag - MO Center= -5.7D-12, -4.6D-13, 7.9D-16, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 20.060089 4 C s 87 20.060089 5 C s - 51 -7.082027 3 C s 105 -7.082027 6 C s - 123 -7.082027 7 C s 177 -7.082027 10 C s - 53 -4.406908 3 C py 107 -4.406908 6 C py - 125 4.406908 7 C py 179 4.406908 10 C py - - Vector 70 Occ=0.000000D+00 E= 2.326187D-01 Symmetry=ag - MO Center= 5.1D-13, 7.2D-13, -1.3D-15, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 19.581032 4 C s 87 19.581032 5 C s - 51 -16.319745 3 C s 105 -16.319745 6 C s - 123 -16.319745 7 C s 177 -16.319745 10 C s - 15 6.569262 1 C s 33 6.569262 2 C s - 141 6.569262 8 C s 159 6.569262 9 C s - - Vector 71 Occ=0.000000D+00 E= 2.374311D-01 Symmetry=au - MO Center= -1.4D-15, 8.5D-14, -3.5D-15, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 4.202775 1 C pz 36 -4.202775 2 C pz - 144 -4.202775 8 C pz 162 4.202775 9 C pz - 54 3.690610 3 C pz 108 -3.690610 6 C pz - 126 3.690610 7 C pz 180 -3.690610 10 C pz - 9 -0.399978 1 C pz 27 0.399978 2 C pz - - Vector 72 Occ=0.000000D+00 E= 2.502639D-01 Symmetry=b2g - MO Center= 2.6D-14, -2.7D-15, -1.1D-16, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 12.054811 4 C pz 90 -12.054811 5 C pz - 54 -4.182087 3 C pz 108 4.182087 6 C pz - 126 4.182087 7 C pz 180 -4.182087 10 C pz - 18 -1.829133 1 C pz 36 1.829133 2 C pz - 144 -1.829133 8 C pz 162 1.829133 9 C pz - - Vector 73 Occ=0.000000D+00 E= 2.588539D-01 Symmetry=b2u - MO Center= 5.8D-13, 1.9D-11, -1.3D-16, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 13.968314 3 C s 105 13.968314 6 C s - 123 -13.968314 7 C s 177 -13.968314 10 C s - 71 10.865906 4 C py 89 10.865906 5 C py - 53 5.064337 3 C py 107 5.064337 6 C py - 125 5.064337 7 C py 179 5.064337 10 C py - - Vector 74 Occ=0.000000D+00 E= 2.614815D-01 Symmetry=b1g - MO Center= -1.4D-11, 4.6D-13, 2.1D-15, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 37.005128 4 C py 89 -37.005128 5 C py - 53 22.024127 3 C py 107 -22.024127 6 C py - 125 -22.024127 7 C py 179 22.024127 10 C py - 16 -17.349804 1 C px 34 -17.349804 2 C px - 142 17.349804 8 C px 160 17.349804 9 C px - - Vector 75 Occ=0.000000D+00 E= 2.629497D-01 Symmetry=b2g - MO Center= 3.2D-15, -8.7D-14, -6.7D-16, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 2.260779 4 C pz 90 -2.260779 5 C pz - 18 -1.483536 1 C pz 36 1.483536 2 C pz - 144 -1.483536 8 C pz 162 1.483536 9 C pz - 54 -1.454034 3 C pz 108 1.454034 6 C pz - 126 1.454034 7 C pz 180 -1.454034 10 C pz - - Vector 76 Occ=0.000000D+00 E= 2.755246D-01 Symmetry=b3u - MO Center= 1.6D-11, 2.5D-11, -4.5D-17, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 34.587550 4 C px 88 34.587550 5 C px - 16 -23.454948 1 C px 34 -23.454948 2 C px - 142 -23.454948 8 C px 160 -23.454948 9 C px - 53 22.782066 3 C py 107 -22.782066 6 C py - 125 22.782066 7 C py 179 -22.782066 10 C py - - Vector 77 Occ=0.000000D+00 E= 2.777267D-01 Symmetry=ag - MO Center= 2.2D-11, -1.7D-11, 5.1D-16, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 37.081706 4 C s 87 37.081706 5 C s - 51 -16.923616 3 C s 105 -16.923616 6 C s - 123 -16.923616 7 C s 177 -16.923616 10 C s - 70 -8.471550 4 C px 88 8.471550 5 C px - 53 -5.789867 3 C py 107 -5.789867 6 C py - - Vector 78 Occ=0.000000D+00 E= 2.904747D-01 Symmetry=b2u - MO Center= 1.2D-13, 3.1D-13, -9.8D-17, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 5.875258 4 C py 89 5.875258 5 C py - 53 -4.603976 3 C py 107 -4.603976 6 C py - 125 -4.603976 7 C py 179 -4.603976 10 C py - 16 -2.591922 1 C px 34 2.591922 2 C px - 142 2.591922 8 C px 160 -2.591922 9 C px - - Vector 79 Occ=0.000000D+00 E= 3.017248D-01 Symmetry=b3u - MO Center= -2.4D-11, -7.9D-10, 1.9D-16, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 86.612600 4 C px 88 86.612600 5 C px - 53 47.588307 3 C py 107 -47.588307 6 C py - 125 47.588307 7 C py 179 -47.588307 10 C py - 16 -39.564093 1 C px 34 -39.564093 2 C px - 142 -39.564093 8 C px 160 -39.564093 9 C px - - Vector 80 Occ=0.000000D+00 E= 3.084977D-01 Symmetry=b1g - MO Center= -1.9D-11, 6.2D-10, 2.1D-16, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 33.882670 3 C py 71 33.718315 4 C py - 89 -33.718315 5 C py 107 -33.882670 6 C py - 125 -33.882670 7 C py 179 33.882670 10 C py - 16 -28.593816 1 C px 34 -28.593816 2 C px - 142 28.593816 8 C px 160 28.593816 9 C px - - Vector 81 Occ=0.000000D+00 E= 3.241852D-01 Symmetry=b2u - MO Center= -1.9D-11, 1.6D-11, 1.1D-16, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 29.300086 3 C s 105 29.300086 6 C s - 123 -29.300086 7 C s 177 -29.300086 10 C s - 15 -17.563040 1 C s 33 -17.563040 2 C s - 141 17.563040 8 C s 159 17.563040 9 C s - 52 9.083133 3 C px 106 -9.083133 6 C px - - Vector 82 Occ=0.000000D+00 E= 3.328227D-01 Symmetry=b1g - MO Center= 3.5D-11, 3.2D-11, -1.5D-16, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 18.242647 4 C py 89 -18.242647 5 C py - 51 13.809508 3 C s 105 -13.809508 6 C s - 123 13.809508 7 C s 177 -13.809508 10 C s - 15 -13.147693 1 C s 33 13.147693 2 C s - 141 13.147693 8 C s 159 -13.147693 9 C s - - Vector 83 Occ=0.000000D+00 E= 3.378868D-01 Symmetry=b3u - MO Center= 1.3D-12, 1.7D-12, -1.6D-15, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 6.931915 4 C s 87 -6.931915 5 C s - 15 5.220393 1 C s 33 -5.220393 2 C s - 141 5.220393 8 C s 159 -5.220393 9 C s - 17 3.901091 1 C py 35 -3.901091 2 C py - 143 -3.901091 8 C py 161 3.901091 9 C py - - Vector 84 Occ=0.000000D+00 E= 3.450381D-01 Symmetry=ag - MO Center= -5.7D-13, 6.0D-12, -1.2D-16, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 3.924518 4 C s 87 3.924518 5 C s - 15 -2.049786 1 C s 33 -2.049786 2 C s - 141 -2.049786 8 C s 159 -2.049786 9 C s - 39 -1.770730 3 C s 93 -1.770730 6 C s - 111 -1.770730 7 C s 165 -1.770730 10 C s - - Vector 85 Occ=0.000000D+00 E= 3.541512D-01 Symmetry=b1g - MO Center= -1.4D-12, 1.1D-10, 6.6D-16, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 54.039813 3 C py 107 -54.039813 6 C py - 125 -54.039813 7 C py 179 54.039813 10 C py - 16 -42.544442 1 C px 34 -42.544442 2 C px - 71 42.492643 4 C py 89 -42.492643 5 C py - 142 42.544442 8 C px 160 42.544442 9 C px - - Vector 86 Occ=0.000000D+00 E= 3.615928D-01 Symmetry=b3u - MO Center= -4.3D-12, -9.4D-13, 1.4D-16, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 26.695494 4 C s 87 -26.695494 5 C s - 15 26.097252 1 C s 33 -26.097252 2 C s - 141 26.097252 8 C s 159 -26.097252 9 C s - 51 11.263676 3 C s 105 -11.263676 6 C s - 123 -11.263676 7 C s 177 11.263676 10 C s - - Vector 87 Occ=0.000000D+00 E= 3.663994D-01 Symmetry=ag - MO Center= -4.5D-12, -4.6D-11, 4.7D-17, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 34.415636 3 C s 105 34.415636 6 C s - 123 34.415636 7 C s 177 34.415636 10 C s - 69 -33.679894 4 C s 87 -33.679894 5 C s - 15 -17.648609 1 C s 33 -17.648609 2 C s - 141 -17.648609 8 C s 159 -17.648609 9 C s - - Vector 88 Occ=0.000000D+00 E= 3.902465D-01 Symmetry=b1g - MO Center= 9.1D-13, -1.7D-12, -3.3D-16, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 16.921463 3 C py 107 -16.921463 6 C py - 125 -16.921463 7 C py 179 16.921463 10 C py - 16 -9.607313 1 C px 34 -9.607313 2 C px - 142 9.607313 8 C px 160 9.607313 9 C px - 71 5.914132 4 C py 89 -5.914132 5 C py - - Vector 89 Occ=0.000000D+00 E= 3.906030D-01 Symmetry=b3u - MO Center= -1.5D-11, 2.3D-11, 1.9D-17, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 39.590762 1 C s 33 -39.590762 2 C s - 141 39.590762 8 C s 159 -39.590762 9 C s - 69 27.359823 4 C s 87 -27.359823 5 C s - 70 19.136906 4 C px 88 19.136906 5 C px - 16 -15.412873 1 C px 34 -15.412873 2 C px - - Vector 90 Occ=0.000000D+00 E= 4.037138D-01 Symmetry=ag - MO Center= 1.9D-11, 4.8D-13, 8.1D-17, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 14.884157 4 C s 87 14.884157 5 C s - 51 -5.823130 3 C s 105 -5.823130 6 C s - 123 -5.823130 7 C s 177 -5.823130 10 C s - 57 -5.280561 4 C s 75 -5.280561 5 C s - 44 2.413007 3 C py 98 2.413007 6 C py - - Vector 91 Occ=0.000000D+00 E= 4.151972D-01 Symmetry=b2u - MO Center= 8.3D-12, 1.8D-11, 4.6D-16, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 27.924696 3 C s 105 27.924696 6 C s - 123 -27.924696 7 C s 177 -27.924696 10 C s - 15 -17.957319 1 C s 33 -17.957319 2 C s - 141 17.957319 8 C s 159 17.957319 9 C s - 52 8.046935 3 C px 106 -8.046935 6 C px - - Vector 92 Occ=0.000000D+00 E= 4.422207D-01 Symmetry=b2u - MO Center= -8.0D-13, 3.9D-13, -4.4D-17, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 5.532135 3 C s 105 5.532135 6 C s - 123 -5.532135 7 C s 177 -5.532135 10 C s - 52 4.069424 3 C px 106 -4.069424 6 C px - 124 4.069424 7 C px 178 -4.069424 10 C px - 71 3.561278 4 C py 89 3.561278 5 C py - - Vector 93 Occ=0.000000D+00 E= 5.479422D-01 Symmetry=b3u - MO Center= -1.8D-12, 2.1D-12, 6.9D-16, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 10.045746 1 C s 33 -10.045746 2 C s - 141 10.045746 8 C s 159 -10.045746 9 C s - 69 9.457768 4 C s 87 -9.457768 5 C s - 57 -7.153277 4 C s 75 7.153277 5 C s - 3 4.521541 1 C s 21 -4.521541 2 C s - - Vector 94 Occ=0.000000D+00 E= 5.655611D-01 Symmetry=b1g - MO Center= -6.8D-13, -2.7D-12, -5.2D-17, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 5.766104 3 C s 93 -5.766104 6 C s - 111 5.766104 7 C s 165 -5.766104 10 C s - 3 3.865031 1 C s 21 -3.865031 2 C s - 129 -3.865031 8 C s 147 3.865031 9 C s - 71 3.008832 4 C py 89 -3.008832 5 C py - - Vector 95 Occ=0.000000D+00 E= 5.693894D-01 Symmetry=ag - MO Center= 6.8D-13, 1.2D-13, 3.0D-17, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 2.031809 4 C px 88 -2.031809 5 C px - 57 -1.525674 4 C s 75 -1.525674 5 C s - 44 0.787556 3 C py 98 0.787556 6 C py - 116 -0.787556 7 C py 170 -0.787556 10 C py - 39 0.757125 3 C s 93 0.757125 6 C s - - Vector 96 Occ=0.000000D+00 E= 5.959377D-01 Symmetry=b2u - MO Center= 1.4D-13, -6.4D-14, -1.4D-17, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 7.087887 3 C s 105 7.087887 6 C s - 123 -7.087887 7 C s 177 -7.087887 10 C s - 15 -3.169559 1 C s 33 -3.169559 2 C s - 141 3.169559 8 C s 159 3.169559 9 C s - 52 2.162821 3 C px 106 -2.162821 6 C px - - Vector 97 Occ=0.000000D+00 E= 6.054787D-01 Symmetry=b3u - MO Center= -1.8D-13, 7.7D-13, 1.3D-16, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 17.075640 4 C px 88 17.075640 5 C px - 53 11.822590 3 C py 107 -11.822590 6 C py - 125 11.822590 7 C py 179 -11.822590 10 C py - 69 -9.122798 4 C s 87 9.122798 5 C s - 16 -8.439350 1 C px 34 -8.439350 2 C px - - Vector 98 Occ=0.000000D+00 E= 6.201685D-01 Symmetry=b1g - MO Center= 2.3D-13, -3.9D-12, 5.0D-17, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 18.322230 3 C py 107 -18.322230 6 C py - 125 -18.322230 7 C py 179 18.322230 10 C py - 16 -14.010340 1 C px 34 -14.010340 2 C px - 142 14.010340 8 C px 160 14.010340 9 C px - 39 -8.417459 3 C s 93 8.417459 6 C s - - Vector 99 Occ=0.000000D+00 E= 6.326911D-01 Symmetry=ag - MO Center= -9.1D-13, 7.7D-13, 1.6D-16, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 9.612000 4 C s 87 9.612000 5 C s - 51 -5.592239 3 C s 105 -5.592239 6 C s - 123 -5.592239 7 C s 177 -5.592239 10 C s - 52 -1.896287 3 C px 106 1.896287 6 C px - 124 1.896287 7 C px 178 -1.896287 10 C px - - Vector 100 Occ=0.000000D+00 E= 6.812521D-01 Symmetry=b1u - MO Center= 3.0D-16, -1.2D-16, -7.3D-17, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.415240 3 C pz 99 0.415240 6 C pz - 117 0.415240 7 C pz 171 0.415240 10 C pz - 42 -0.358273 3 C pz 96 -0.358273 6 C pz - 114 -0.358273 7 C pz 168 -0.358273 10 C pz - 60 -0.331903 4 C pz 78 -0.331903 5 C pz - - Vector 101 Occ=0.000000D+00 E= 6.996267D-01 Symmetry=b3g - MO Center= 1.7D-15, -2.2D-14, -3.7D-16, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.503316 1 C pz 27 0.503316 2 C pz - 135 -0.503316 8 C pz 153 -0.503316 9 C pz - 6 -0.443329 1 C pz 24 -0.443329 2 C pz - 132 0.443329 8 C pz 150 0.443329 9 C pz - 45 0.351000 3 C pz 99 0.351000 6 C pz - - Vector 102 Occ=0.000000D+00 E= 7.004509D-01 Symmetry=b3u - MO Center= -8.7D-13, -4.6D-14, 1.4D-17, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 19.972678 4 C px 88 19.972678 5 C px - 16 -12.406773 1 C px 34 -12.406773 2 C px - 142 -12.406773 8 C px 160 -12.406773 9 C px - 15 11.257919 1 C s 33 -11.257919 2 C s - 141 11.257919 8 C s 159 -11.257919 9 C s - - Vector 103 Occ=0.000000D+00 E= 7.305230D-01 Symmetry=ag - MO Center= 6.4D-13, 5.7D-13, -1.5D-16, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 16.923539 4 C s 87 16.923539 5 C s - 51 -7.068081 3 C s 105 -7.068081 6 C s - 123 -7.068081 7 C s 177 -7.068081 10 C s - 53 -3.646631 3 C py 107 -3.646631 6 C py - 125 3.646631 7 C py 179 3.646631 10 C py - - Vector 104 Occ=0.000000D+00 E= 7.317832D-01 Symmetry=b2g - MO Center= -1.3D-13, 3.3D-14, -3.6D-16, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 1.591057 4 C pz 90 -1.591057 5 C pz - 45 -0.970468 3 C pz 99 0.970468 6 C pz - 117 0.970468 7 C pz 171 -0.970468 10 C pz - 63 0.507558 4 C pz 81 -0.507558 5 C pz - 42 0.504732 3 C pz 96 -0.504732 6 C pz - - Vector 105 Occ=0.000000D+00 E= 7.341974D-01 Symmetry=b1u - MO Center= 1.2D-13, 1.8D-14, 4.7D-17, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.810878 3 C pz 99 0.810878 6 C pz - 117 0.810878 7 C pz 171 0.810878 10 C pz - 9 -0.689573 1 C pz 27 -0.689573 2 C pz - 135 -0.689573 8 C pz 153 -0.689573 9 C pz - 54 -0.666641 3 C pz 108 -0.666641 6 C pz - - Vector 106 Occ=0.000000D+00 E= 7.551465D-01 Symmetry=au - MO Center= 1.5D-15, -9.3D-14, -2.7D-16, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.902026 1 C pz 27 -0.902026 2 C pz - 135 -0.902026 8 C pz 153 0.902026 9 C pz - 18 -0.656344 1 C pz 36 0.656344 2 C pz - 144 0.656344 8 C pz 162 -0.656344 9 C pz - 6 -0.453870 1 C pz 24 0.453870 2 C pz - - Vector 107 Occ=0.000000D+00 E= 7.614657D-01 Symmetry=b2u - MO Center= -1.0D-12, 7.8D-13, 5.2D-16, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 22.714351 3 C s 105 22.714351 6 C s - 123 -22.714351 7 C s 177 -22.714351 10 C s - 15 -12.549053 1 C s 33 -12.549053 2 C s - 141 12.549053 8 C s 159 12.549053 9 C s - 71 7.835184 4 C py 89 7.835184 5 C py - - Vector 108 Occ=0.000000D+00 E= 7.713920D-01 Symmetry=ag - MO Center= 1.4D-12, 1.6D-12, -8.9D-17, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 24.807449 4 C s 87 24.807449 5 C s - 51 -20.983995 3 C s 105 -20.983995 6 C s - 123 -20.983995 7 C s 177 -20.983995 10 C s - 15 8.468948 1 C s 33 8.468948 2 C s - 141 8.468948 8 C s 159 8.468948 9 C s - - Vector 109 Occ=0.000000D+00 E= 7.750012D-01 Symmetry=b2g - MO Center= 1.2D-15, 3.2D-14, -4.1D-17, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.270504 1 C pz 27 -1.270504 2 C pz - 135 1.270504 8 C pz 153 -1.270504 9 C pz - 18 -1.220895 1 C pz 36 1.220895 2 C pz - 144 -1.220895 8 C pz 162 1.220895 9 C pz - 72 -0.829117 4 C pz 90 0.829117 5 C pz - - Vector 110 Occ=0.000000D+00 E= 7.922466D-01 Symmetry=b3g - MO Center= -3.3D-14, -3.8D-13, -2.3D-15, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 -1.014306 3 C pz 108 -1.014306 6 C pz - 126 1.014306 7 C pz 180 1.014306 10 C pz - 45 0.932545 3 C pz 99 0.932545 6 C pz - 117 -0.932545 7 C pz 171 -0.932545 10 C pz - 18 0.617039 1 C pz 36 0.617039 2 C pz - - Vector 111 Occ=0.000000D+00 E= 7.928889D-01 Symmetry=b1u - MO Center= 7.5D-15, 3.9D-13, 1.8D-18, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 1.222600 4 C pz 81 1.222600 5 C pz - 72 -1.209031 4 C pz 90 -1.209031 5 C pz - 60 -0.693321 4 C pz 78 -0.693321 5 C pz - 54 0.654275 3 C pz 108 0.654275 6 C pz - 126 0.654275 7 C pz 180 0.654275 10 C pz - - Vector 112 Occ=0.000000D+00 E= 7.983360D-01 Symmetry=b3u - MO Center= -4.1D-12, -4.7D-14, 7.2D-16, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 15.400154 4 C px 88 15.400154 5 C px - 51 8.152852 3 C s 105 -8.152852 6 C s - 123 -8.152852 7 C s 177 8.152852 10 C s - 57 5.711300 4 C s 75 -5.711300 5 C s - 69 5.248824 4 C s 87 -5.248824 5 C s - - Vector 113 Occ=0.000000D+00 E= 8.121104D-01 Symmetry=b2u - MO Center= -3.9D-13, -7.8D-13, -3.7D-16, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.801362 1 C s 33 6.801362 2 C s - 141 -6.801362 8 C s 159 -6.801362 9 C s - 53 5.568121 3 C py 107 5.568121 6 C py - 125 5.568121 7 C py 179 5.568121 10 C py - 71 4.219068 4 C py 89 4.219068 5 C py - - Vector 114 Occ=0.000000D+00 E= 8.149416D-01 Symmetry=b3u - MO Center= 4.0D-12, 3.1D-11, -1.6D-15, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 19.747140 1 C s 33 -19.747140 2 C s - 141 19.747140 8 C s 159 -19.747140 9 C s - 69 17.977584 4 C s 87 -17.977584 5 C s - 70 12.872199 4 C px 88 12.872199 5 C px - 51 9.421871 3 C s 105 -9.421871 6 C s - - Vector 115 Occ=0.000000D+00 E= 8.228268D-01 Symmetry=b1g - MO Center= -1.8D-13, -1.1D-11, 2.9D-17, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 15.002029 4 C py 89 -15.002029 5 C py - 15 -9.970410 1 C s 33 9.970410 2 C s - 141 9.970410 8 C s 159 -9.970410 9 C s - 53 8.880951 3 C py 107 -8.880951 6 C py - 125 -8.880951 7 C py 179 8.880951 10 C py - - Vector 116 Occ=0.000000D+00 E= 8.389744D-01 Symmetry=b1g - MO Center= 1.5D-12, 6.2D-11, 4.9D-15, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 19.039139 4 C py 89 -19.039139 5 C py - 53 10.623930 3 C py 107 -10.623930 6 C py - 125 -10.623930 7 C py 179 10.623930 10 C py - 16 -7.460356 1 C px 34 -7.460356 2 C px - 142 7.460356 8 C px 160 7.460356 9 C px - - Vector 117 Occ=0.000000D+00 E= 8.397939D-01 Symmetry=b3u - MO Center= 6.7D-13, -6.2D-11, 3.9D-16, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.594789 1 C s 33 -7.594789 2 C s - 141 7.594789 8 C s 159 -7.594789 9 C s - 69 3.386148 4 C s 87 -3.386148 5 C s - 3 -2.876227 1 C s 21 2.876227 2 C s - 129 -2.876227 8 C s 147 2.876227 9 C s - - Vector 118 Occ=0.000000D+00 E= 8.417672D-01 Symmetry=au - MO Center= 2.6D-14, 3.1D-14, -6.4D-15, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.823669 1 C pz 36 -1.823669 2 C pz - 144 -1.823669 8 C pz 162 1.823669 9 C pz - 54 1.718860 3 C pz 108 -1.718860 6 C pz - 126 1.718860 7 C pz 180 -1.718860 10 C pz - 45 -1.101501 3 C pz 99 1.101501 6 C pz - - Vector 119 Occ=0.000000D+00 E= 8.434695D-01 Symmetry=ag - MO Center= -3.2D-12, 5.7D-12, 2.2D-16, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 6.674561 4 C s 75 6.674561 5 C s - 69 5.373264 4 C s 87 5.373264 5 C s - 70 -5.194568 4 C px 88 5.194568 5 C px - 39 -3.518569 3 C s 93 -3.518569 6 C s - 111 -3.518569 7 C s 165 -3.518569 10 C s - - Vector 120 Occ=0.000000D+00 E= 8.456389D-01 Symmetry=b2u - MO Center= -1.5D-12, -5.0D-12, 1.8D-15, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 5.809533 3 C s 93 5.809533 6 C s - 111 -5.809533 7 C s 165 -5.809533 10 C s - 71 4.261538 4 C py 89 4.261538 5 C py - 3 -4.055339 1 C s 21 -4.055339 2 C s - 129 4.055339 8 C s 147 4.055339 9 C s - - Vector 121 Occ=0.000000D+00 E= 8.596109D-01 Symmetry=ag - MO Center= -3.4D-12, -3.2D-12, 1.8D-17, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 11.744754 4 C s 87 11.744754 5 C s - 15 -3.933120 1 C s 33 -3.933120 2 C s - 141 -3.933120 8 C s 159 -3.933120 9 C s - 3 3.073832 1 C s 21 3.073832 2 C s - 129 3.073832 8 C s 147 3.073832 9 C s - - Vector 122 Occ=0.000000D+00 E= 8.614795D-01 Symmetry=b1g - MO Center= -1.2D-13, -3.7D-12, 2.1D-15, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 16.608153 4 C py 89 -16.608153 5 C py - 53 13.924612 3 C py 107 -13.924612 6 C py - 125 -13.924612 7 C py 179 13.924612 10 C py - 16 -11.497132 1 C px 34 -11.497132 2 C px - 142 11.497132 8 C px 160 11.497132 9 C px - - Vector 123 Occ=0.000000D+00 E= 8.789611D-01 Symmetry=b3u - MO Center= 3.3D-10, -1.7D-12, 1.1D-14, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 5.418556 4 C s 75 -5.418556 5 C s - 15 5.297689 1 C s 33 -5.297689 2 C s - 141 5.297689 8 C s 159 -5.297689 9 C s - 16 -4.718434 1 C px 34 -4.718434 2 C px - 142 -4.718434 8 C px 160 -4.718434 9 C px - - Vector 124 Occ=0.000000D+00 E= 8.790421D-01 Symmetry=ag - MO Center= -3.3D-10, 4.0D-13, 2.2D-17, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 -21.693845 4 C s 87 -21.693845 5 C s - 51 20.767131 3 C s 105 20.767131 6 C s - 123 20.767131 7 C s 177 20.767131 10 C s - 15 -9.863805 1 C s 33 -9.863805 2 C s - 141 -9.863805 8 C s 159 -9.863805 9 C s - - Vector 125 Occ=0.000000D+00 E= 8.807361D-01 Symmetry=b2g - MO Center= 2.7D-15, -1.4D-15, -9.7D-15, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 5.031207 4 C pz 90 -5.031207 5 C pz - 63 -2.440862 4 C pz 81 2.440862 5 C pz - 54 -1.885707 3 C pz 108 1.885707 6 C pz - 126 1.885707 7 C pz 180 -1.885707 10 C pz - 18 -1.078493 1 C pz 36 1.078493 2 C pz - - Vector 126 Occ=0.000000D+00 E= 8.884946D-01 Symmetry=b1g - MO Center= -6.1D-14, 5.5D-12, -3.7D-16, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 17.891210 4 C py 89 -17.891210 5 C py - 15 -9.012676 1 C s 33 9.012676 2 C s - 141 9.012676 8 C s 159 -9.012676 9 C s - 51 7.767474 3 C s 105 -7.767474 6 C s - 123 7.767474 7 C s 177 -7.767474 10 C s - - Vector 127 Occ=0.000000D+00 E= 8.945105D-01 Symmetry=b2u - MO Center= -7.9D-14, -1.3D-13, 3.0D-16, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 5.408625 1 C s 33 5.408625 2 C s - 141 -5.408625 8 C s 159 -5.408625 9 C s - 71 3.893148 4 C py 89 3.893148 5 C py - 17 2.546083 1 C py 35 2.546083 2 C py - 143 2.546083 8 C py 161 2.546083 9 C py - - Vector 128 Occ=0.000000D+00 E= 8.960938D-01 Symmetry=b3u - MO Center= 2.6D-12, -1.0D-11, -4.2D-16, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 23.220960 1 C s 33 -23.220960 2 C s - 141 23.220960 8 C s 159 -23.220960 9 C s - 69 20.391282 4 C s 87 -20.391282 5 C s - 17 9.206901 1 C py 35 -9.206901 2 C py - 143 -9.206901 8 C py 161 9.206901 9 C py - - Vector 129 Occ=0.000000D+00 E= 9.033952D-01 Symmetry=b2u - MO Center= 7.0D-12, 2.2D-11, 3.1D-16, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 25.565134 3 C s 105 25.565134 6 C s - 123 -25.565134 7 C s 177 -25.565134 10 C s - 15 -12.868383 1 C s 33 -12.868383 2 C s - 141 12.868383 8 C s 159 12.868383 9 C s - 71 9.203975 4 C py 89 9.203975 5 C py - - Vector 130 Occ=0.000000D+00 E= 9.091683D-01 Symmetry=ag - MO Center= 1.5D-12, -2.1D-11, -8.9D-18, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 6.649125 3 C s 105 6.649125 6 C s - 123 6.649125 7 C s 177 6.649125 10 C s - 69 -6.599876 4 C s 87 -6.599876 5 C s - 15 -3.479596 1 C s 33 -3.479596 2 C s - 141 -3.479596 8 C s 159 -3.479596 9 C s - - Vector 131 Occ=0.000000D+00 E= 9.150036D-01 Symmetry=b1g - MO Center= -6.1D-12, -7.9D-13, 2.4D-16, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 14.374458 3 C py 107 -14.374458 6 C py - 125 -14.374458 7 C py 179 14.374458 10 C py - 16 -11.267469 1 C px 34 -11.267469 2 C px - 142 11.267469 8 C px 160 11.267469 9 C px - 39 -9.808618 3 C s 93 9.808618 6 C s - - Vector 132 Occ=0.000000D+00 E= 9.383225D-01 Symmetry=b2u - MO Center= -9.7D-13, 2.7D-12, -7.1D-17, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 11.497636 3 C s 105 11.497636 6 C s - 123 -11.497636 7 C s 177 -11.497636 10 C s - 15 -6.300789 1 C s 33 -6.300789 2 C s - 141 6.300789 8 C s 159 6.300789 9 C s - 71 3.955865 4 C py 89 3.955865 5 C py - - Vector 133 Occ=0.000000D+00 E= 9.839966D-01 Symmetry=b3u - MO Center= -3.3D-13, -1.6D-12, 2.4D-16, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 26.206670 4 C px 88 26.206670 5 C px - 16 -12.712070 1 C px 34 -12.712070 2 C px - 142 -12.712070 8 C px 160 -12.712070 9 C px - 53 12.559521 3 C py 107 -12.559521 6 C py - 125 12.559521 7 C py 179 -12.559521 10 C py - - Vector 134 Occ=0.000000D+00 E= 9.895849D-01 Symmetry=b1g - MO Center= 2.0D-13, -3.0D-12, -5.3D-17, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 15.407028 4 C py 89 -15.407028 5 C py - 53 13.283787 3 C py 107 -13.283787 6 C py - 125 -13.283787 7 C py 179 13.283787 10 C py - 16 -11.039035 1 C px 34 -11.039035 2 C px - 142 11.039035 8 C px 160 11.039035 9 C px - - Vector 135 Occ=0.000000D+00 E= 1.092418D+00 Symmetry=b3u - MO Center= 7.8D-14, -3.6D-13, -3.4D-17, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 10.000658 4 C px 88 10.000658 5 C px - 53 7.217453 3 C py 107 -7.217453 6 C py - 125 7.217453 7 C py 179 -7.217453 10 C py - 69 -6.579760 4 C s 87 6.579760 5 C s - 57 5.864963 4 C s 75 -5.864963 5 C s - - Vector 136 Occ=0.000000D+00 E= 1.150215D+00 Symmetry=b2u - MO Center= 1.0D-14, 1.3D-13, 2.5D-17, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 2.849709 3 C s 93 2.849709 6 C s - 111 -2.849709 7 C s 165 -2.849709 10 C s - 62 2.386598 4 C py 71 2.397744 4 C py - 80 2.386598 5 C py 89 2.397744 5 C py - 3 -1.685378 1 C s 21 -1.685378 2 C s - - Vector 137 Occ=0.000000D+00 E= 1.161022D+00 Symmetry=b1g - MO Center= -1.1D-13, -1.4D-13, 4.7D-18, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 7.002873 3 C py 107 -7.002873 6 C py - 125 -7.002873 7 C py 179 7.002873 10 C py - 71 6.413229 4 C py 89 -6.413229 5 C py - 16 -5.850628 1 C px 34 -5.850628 2 C px - 142 5.850628 8 C px 160 5.850628 9 C px - - Vector 138 Occ=0.000000D+00 E= 1.192875D+00 Symmetry=ag - MO Center= 3.7D-13, -1.8D-13, -4.4D-18, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 9.345499 4 C s 75 9.345499 5 C s - 39 -5.246559 3 C s 93 -5.246559 6 C s - 111 -5.246559 7 C s 165 -5.246559 10 C s - 69 4.832315 4 C s 87 4.832315 5 C s - 51 -3.877405 3 C s 105 -3.877405 6 C s - - Vector 139 Occ=0.000000D+00 E= 1.215179D+00 Symmetry=b3g - MO Center= -2.3D-13, 4.4D-13, 1.5D-17, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 195 0.218650 13 H pz 200 0.218650 14 H pz - 205 -0.218650 15 H pz 220 -0.218650 18 H pz - 65 0.196091 4 C d -1 83 0.196091 5 C d -1 - 49 0.193529 3 C d 1 103 -0.193529 6 C d 1 - 121 0.193529 7 C d 1 175 -0.193529 10 C d 1 - - Vector 140 Occ=0.000000D+00 E= 1.260640D+00 Symmetry=b1u - MO Center= -2.3D-13, 2.5D-14, 1.7D-17, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 185 0.253387 11 H pz 190 0.253387 12 H pz - 210 0.253387 16 H pz 215 0.253387 17 H pz - 11 -0.229220 1 C d -1 29 -0.229220 2 C d -1 - 137 0.229220 8 C d -1 155 0.229220 9 C d -1 - 67 0.179910 4 C d 1 85 -0.179910 5 C d 1 - - Vector 141 Occ=0.000000D+00 E= 1.292913D+00 Symmetry=b1u - MO Center= -1.8D-14, 4.4D-13, -3.3D-17, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.307854 4 C d 1 85 -0.307854 5 C d 1 - 13 0.260433 1 C d 1 31 -0.260433 2 C d 1 - 139 0.260433 8 C d 1 157 -0.260433 9 C d 1 - 47 0.183963 3 C d -1 101 0.183963 6 C d -1 - 119 -0.183963 7 C d -1 173 -0.183963 10 C d -1 - - Vector 142 Occ=0.000000D+00 E= 1.292985D+00 Symmetry=au - MO Center= 1.3D-13, 5.8D-13, 4.1D-17, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 195 0.289659 13 H pz 200 -0.289659 14 H pz - 205 0.289659 15 H pz 220 -0.289659 18 H pz - 49 0.232879 3 C d 1 103 0.232879 6 C d 1 - 121 -0.232879 7 C d 1 175 -0.232879 10 C d 1 - 65 0.159435 4 C d -1 83 -0.159435 5 C d -1 - - Vector 143 Occ=0.000000D+00 E= 1.319338D+00 Symmetry=b3g - MO Center= -2.8D-13, -4.8D-13, -3.4D-17, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.278629 4 C d -1 83 0.278629 5 C d -1 - 47 -0.244335 3 C d -1 101 -0.244335 6 C d -1 - 119 -0.244335 7 C d -1 173 -0.244335 10 C d -1 - 11 0.202446 1 C d -1 29 0.202446 2 C d -1 - 137 0.202446 8 C d -1 155 0.202446 9 C d -1 - - Vector 144 Occ=0.000000D+00 E= 1.322818D+00 Symmetry=ag - MO Center= -5.8D-13, -1.5D-12, -8.9D-17, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 2.957083 3 C px 97 -2.957083 6 C px - 115 -2.957083 7 C px 169 2.957083 10 C px - 61 -2.492162 4 C px 79 2.492162 5 C px - 51 1.979224 3 C s 105 1.979224 6 C s - 123 1.979224 7 C s 177 1.979224 10 C s - - Vector 145 Occ=0.000000D+00 E= 1.323949D+00 Symmetry=b2g - MO Center= 1.5D-13, -3.8D-13, 1.2D-16, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.620733 4 C pz 90 -0.620733 5 C pz - 185 -0.242027 11 H pz 190 0.242027 12 H pz - 210 -0.242027 16 H pz 215 0.242027 17 H pz - 54 -0.220482 3 C pz 108 0.220482 6 C pz - 126 0.220482 7 C pz 180 -0.220482 10 C pz - - Vector 146 Occ=0.000000D+00 E= 1.333656D+00 Symmetry=b3g - MO Center= 8.9D-14, -5.3D-14, -9.4D-17, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.270142 1 C d 1 31 -0.270142 2 C d 1 - 139 -0.270142 8 C d 1 157 0.270142 9 C d 1 - 185 -0.219810 11 H pz 190 -0.219810 12 H pz - 210 0.219810 16 H pz 215 0.219810 17 H pz - 195 0.207157 13 H pz 200 0.207157 14 H pz - - Vector 147 Occ=0.000000D+00 E= 1.345732D+00 Symmetry=b2u - MO Center= 5.7D-14, 1.6D-12, 3.9D-17, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 5.879204 3 C s 93 5.879204 6 C s - 111 -5.879204 7 C s 165 -5.879204 10 C s - 62 4.940592 4 C py 80 4.940592 5 C py - 43 4.795841 3 C px 97 -4.795841 6 C px - 115 4.795841 7 C px 169 -4.795841 10 C px - - Vector 148 Occ=0.000000D+00 E= 1.379901D+00 Symmetry=b1u - MO Center= 6.4D-14, -3.6D-13, 1.1D-16, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 195 -0.298272 13 H pz 200 -0.298272 14 H pz - 205 -0.298272 15 H pz 220 -0.298272 18 H pz - 67 0.275597 4 C d 1 85 -0.275597 5 C d 1 - 45 0.171106 3 C pz 99 0.171106 6 C pz - 117 0.171106 7 C pz 171 0.171106 10 C pz - - Vector 149 Occ=0.000000D+00 E= 1.385267D+00 Symmetry=au - MO Center= 2.7D-13, -1.7D-13, -4.2D-16, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.257225 3 C d -1 65 -0.258195 4 C d -1 - 83 0.258195 5 C d -1 101 -0.257225 6 C d -1 - 119 -0.257225 7 C d -1 173 0.257225 10 C d -1 - 185 -0.232725 11 H pz 190 0.232725 12 H pz - 210 0.232725 16 H pz 215 -0.232725 17 H pz - - Vector 150 Occ=0.000000D+00 E= 1.408838D+00 Symmetry=b1g - MO Center= 6.9D-15, 6.9D-13, 4.1D-16, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.792955 3 C py 107 -5.792955 6 C py - 125 -5.792955 7 C py 179 5.792955 10 C py - 62 -5.712562 4 C py 80 5.712562 5 C py - 16 -4.606708 1 C px 34 -4.606708 2 C px - 142 4.606708 8 C px 160 4.606708 9 C px - - Vector 151 Occ=0.000000D+00 E= 1.421205D+00 Symmetry=b3u - MO Center= 1.2D-12, 8.5D-13, 9.8D-17, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 13.149412 4 C px 79 13.149412 5 C px - 15 10.602858 1 C s 33 -10.602858 2 C s - 69 10.570626 4 C s 87 -10.570626 5 C s - 141 10.602858 8 C s 159 -10.602858 9 C s - 39 6.850088 3 C s 93 -6.850088 6 C s - - Vector 152 Occ=0.000000D+00 E= 1.601864D+00 Symmetry=b3u - MO Center= -9.9D-13, -1.5D-12, -2.8D-17, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 23.533420 4 C s 75 -23.533420 5 C s - 3 -12.939781 1 C s 21 12.939781 2 C s - 129 -12.939781 8 C s 147 12.939781 9 C s - 39 -10.231516 3 C s 93 10.231516 6 C s - 111 10.231516 7 C s 165 -10.231516 10 C s - - Vector 153 Occ=0.000000D+00 E= 1.659150D+00 Symmetry=b1g - MO Center= -2.9D-13, -2.0D-13, -4.2D-17, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 18.630905 3 C s 93 -18.630905 6 C s - 111 18.630905 7 C s 165 -18.630905 10 C s - 62 18.128635 4 C py 80 -18.128635 5 C py - 3 14.477392 1 C s 21 -14.477392 2 C s - 129 -14.477392 8 C s 147 14.477392 9 C s - - Vector 154 Occ=0.000000D+00 E= 1.710169D+00 Symmetry=ag - MO Center= 1.9D-13, 1.2D-12, 2.6D-17, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 4.873785 4 C s 87 4.873785 5 C s - 51 -2.565185 3 C s 105 -2.565185 6 C s - 123 -2.565185 7 C s 177 -2.565185 10 C s - 70 -0.676172 4 C px 88 0.676172 5 C px - 52 -0.624532 3 C px 106 0.624532 6 C px - - Vector 155 Occ=0.000000D+00 E= 1.711996D+00 Symmetry=b2g - MO Center= -5.0D-14, -9.6D-14, 1.4D-16, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 1.283035 4 C pz 81 -1.283035 5 C pz - 45 -0.860359 3 C pz 99 0.860359 6 C pz - 117 0.860359 7 C pz 171 -0.860359 10 C pz - 9 -0.713217 1 C pz 27 0.713217 2 C pz - 135 -0.713217 8 C pz 153 0.713217 9 C pz - - Vector 156 Occ=0.000000D+00 E= 1.720947D+00 Symmetry=b2u - MO Center= 3.3D-13, -3.6D-13, 1.0D-17, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 1.251221 3 C s 105 1.251221 6 C s - 123 -1.251221 7 C s 177 -1.251221 10 C s - 44 -0.843737 3 C py 98 -0.843737 6 C py - 116 -0.843737 7 C py 170 -0.843737 10 C py - 15 -0.741114 1 C s 33 -0.741114 2 C s - - Vector 157 Occ=0.000000D+00 E= 1.754040D+00 Symmetry=ag - MO Center= 7.8D-14, -3.5D-13, 1.5D-17, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 1.934911 4 C s 87 1.934911 5 C s - 51 -0.882980 3 C s 105 -0.882980 6 C s - 123 -0.882980 7 C s 177 -0.882980 10 C s - 39 0.700710 3 C s 93 0.700710 6 C s - 111 0.700710 7 C s 165 0.700710 10 C s - - Vector 158 Occ=0.000000D+00 E= 1.756851D+00 Symmetry=au - MO Center= 3.6D-14, 3.7D-13, -5.4D-17, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.689901 1 C pz 27 -0.689901 2 C pz - 135 -0.689901 8 C pz 153 0.689901 9 C pz - 18 -0.464949 1 C pz 36 0.464949 2 C pz - 144 0.464949 8 C pz 162 -0.464949 9 C pz - 45 0.448690 3 C pz 99 -0.448690 6 C pz - - Vector 159 Occ=0.000000D+00 E= 1.780345D+00 Symmetry=b1u - MO Center= 6.7D-14, 9.0D-14, 8.1D-18, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.471264 3 C pz 99 0.471264 6 C pz - 117 0.471264 7 C pz 171 0.471264 10 C pz - 63 -0.414428 4 C pz 81 -0.414428 5 C pz - 67 -0.388023 4 C d 1 85 0.388023 5 C d 1 - 195 -0.286762 13 H pz 200 -0.286762 14 H pz - - Vector 160 Occ=0.000000D+00 E= 1.819125D+00 Symmetry=b2u - MO Center= -2.6D-12, 1.2D-11, 8.9D-17, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 3.424990 3 C s 105 3.424990 6 C s - 123 -3.424990 7 C s 177 -3.424990 10 C s - 15 -2.025599 1 C s 33 -2.025599 2 C s - 141 2.025599 8 C s 159 2.025599 9 C s - 71 1.506139 4 C py 89 1.506139 5 C py - - Vector 161 Occ=0.000000D+00 E= 1.819468D+00 Symmetry=b2g - MO Center= 1.9D-14, -2.5D-13, 7.1D-18, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.674441 4 C pz 90 -0.674441 5 C pz - 63 -0.529267 4 C pz 81 0.529267 5 C pz - 9 -0.360267 1 C pz 27 0.360267 2 C pz - 135 -0.360267 8 C pz 153 0.360267 9 C pz - 47 0.353859 3 C d -1 101 -0.353859 6 C d -1 - - Vector 162 Occ=0.000000D+00 E= 1.821836D+00 Symmetry=b1g - MO Center= 1.4D-12, 1.2D-13, 4.3D-17, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 5.608740 4 C py 89 -5.608740 5 C py - 3 4.421542 1 C s 21 -4.421542 2 C s - 39 4.435859 3 C s 93 -4.435859 6 C s - 111 4.435859 7 C s 129 -4.421542 8 C s - 147 4.421542 9 C s 165 -4.435859 10 C s - - Vector 163 Occ=0.000000D+00 E= 1.829979D+00 Symmetry=ag - MO Center= -2.0D-12, -1.4D-11, 7.3D-18, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 9.438540 4 C s 87 9.438540 5 C s - 51 -5.359103 3 C s 105 -5.359103 6 C s - 123 -5.359103 7 C s 177 -5.359103 10 C s - 70 -2.192301 4 C px 88 2.192301 5 C px - 57 1.525215 4 C s 75 1.525215 5 C s - - Vector 164 Occ=0.000000D+00 E= 1.837007D+00 Symmetry=b2u - MO Center= -3.9D-14, 2.2D-12, 8.1D-18, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.667971 1 C s 33 2.667971 2 C s - 141 -2.667971 8 C s 159 -2.667971 9 C s - 51 -2.448838 3 C s 105 -2.448838 6 C s - 123 2.448838 7 C s 177 2.448838 10 C s - 39 2.116031 3 C s 93 2.116031 6 C s - - Vector 165 Occ=0.000000D+00 E= 1.837470D+00 Symmetry=b3g - MO Center= -4.7D-14, -9.3D-14, -5.9D-17, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.403909 4 C d -1 83 0.403909 5 C d -1 - 45 0.368649 3 C pz 99 0.368649 6 C pz - 117 -0.368649 7 C pz 171 -0.368649 10 C pz - 195 -0.357060 13 H pz 200 -0.357060 14 H pz - 205 0.357060 15 H pz 220 0.357060 18 H pz - - Vector 166 Occ=0.000000D+00 E= 1.863024D+00 Symmetry=ag - MO Center= 2.8D-14, -7.3D-13, -6.8D-18, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 2.960558 3 C s 105 2.960558 6 C s - 123 2.960558 7 C s 177 2.960558 10 C s - 15 -2.418329 1 C s 33 -2.418329 2 C s - 141 -2.418329 8 C s 159 -2.418329 9 C s - 69 -1.049336 4 C s 87 -1.049336 5 C s - - Vector 167 Occ=0.000000D+00 E= 1.876500D+00 Symmetry=b1g - MO Center= 2.6D-12, 5.8D-12, -8.0D-17, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 6.259045 3 C s 93 -6.259045 6 C s - 111 6.259045 7 C s 165 -6.259045 10 C s - 62 5.843172 4 C py 80 -5.843172 5 C py - 71 4.661110 4 C py 89 -4.661110 5 C py - 15 -2.259321 1 C s 33 2.259321 2 C s - - Vector 168 Occ=0.000000D+00 E= 1.880444D+00 Symmetry=b3u - MO Center= 9.6D-13, -7.2D-12, -1.1D-16, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 8.945461 4 C px 88 8.945461 5 C px - 15 5.542010 1 C s 33 -5.542010 2 C s - 141 5.542010 8 C s 159 -5.542010 9 C s - 69 4.815109 4 C s 87 -4.815109 5 C s - 57 -4.195157 4 C s 75 4.195157 5 C s - - Vector 169 Occ=0.000000D+00 E= 1.883423D+00 Symmetry=b3u - MO Center= 9.0D-13, 2.3D-12, -1.1D-17, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.413612 1 C s 33 -2.413612 2 C s - 141 2.413612 8 C s 159 -2.413612 9 C s - 51 -1.509045 3 C s 105 1.509045 6 C s - 123 1.509045 7 C s 177 -1.509045 10 C s - 16 -1.432780 1 C px 34 -1.432780 2 C px - - Vector 170 Occ=0.000000D+00 E= 1.897690D+00 Symmetry=b2u - MO Center= -8.3D-13, 5.4D-13, 4.7D-17, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.814710 1 C s 21 2.814710 2 C s - 129 -2.814710 8 C s 147 -2.814710 9 C s - 39 -2.214978 3 C s 93 -2.214978 6 C s - 111 2.214978 7 C s 165 2.214978 10 C s - 44 1.748971 3 C py 98 1.748971 6 C py - - Vector 171 Occ=0.000000D+00 E= 1.972774D+00 Symmetry=au - MO Center= -6.5D-13, 6.0D-14, 8.8D-17, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 195 0.362866 13 H pz 200 -0.362866 14 H pz - 205 0.362866 15 H pz 220 -0.362866 18 H pz - 49 -0.265880 3 C d 1 103 -0.265880 6 C d 1 - 121 0.265880 7 C d 1 175 0.265880 10 C d 1 - 65 -0.255551 4 C d -1 83 0.255551 5 C d -1 - - Vector 172 Occ=0.000000D+00 E= 1.983245D+00 Symmetry=b3g - MO Center= 6.2D-13, 1.2D-11, -6.8D-17, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 185 0.407774 11 H pz 190 0.407774 12 H pz - 210 -0.407774 16 H pz 215 -0.407774 17 H pz - 11 0.270229 1 C d -1 29 0.270229 2 C d -1 - 137 0.270229 8 C d -1 155 0.270229 9 C d -1 - 13 0.219678 1 C d 1 31 -0.219678 2 C d 1 - - Vector 173 Occ=0.000000D+00 E= 1.985547D+00 Symmetry=b1u - MO Center= -1.4D-13, -1.2D-11, -1.7D-17, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 185 0.395291 11 H pz 190 0.395291 12 H pz - 210 0.395291 16 H pz 215 0.395291 17 H pz - 11 0.288529 1 C d -1 29 0.288529 2 C d -1 - 137 -0.288529 8 C d -1 155 -0.288529 9 C d -1 - 195 0.225682 13 H pz 200 0.225682 14 H pz - - Vector 174 Occ=0.000000D+00 E= 1.994391D+00 Symmetry=ag - MO Center= 1.7D-17, -9.4D-14, 2.7D-17, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 4.642317 4 C s 75 4.642317 5 C s - 69 -2.919483 4 C s 87 -2.919483 5 C s - 61 -2.626821 4 C px 79 2.626821 5 C px - 44 -2.214610 3 C py 98 -2.214610 6 C py - 116 2.214610 7 C py 170 2.214610 10 C py - - Vector 175 Occ=0.000000D+00 E= 2.000083D+00 Symmetry=b3u - MO Center= 5.2D-13, -1.1D-12, 1.1D-17, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.654933 1 C s 33 -7.654933 2 C s - 69 7.663998 4 C s 87 -7.663998 5 C s - 141 7.654933 8 C s 159 -7.654933 9 C s - 57 -3.342685 4 C s 75 3.342685 5 C s - 17 2.828931 1 C py 35 -2.828931 2 C py - - Vector 176 Occ=0.000000D+00 E= 2.057721D+00 Symmetry=ag - MO Center= -4.9D-13, -4.3D-13, 6.3D-18, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 9.790116 4 C s 87 9.790116 5 C s - 51 -8.052274 3 C s 105 -8.052274 6 C s - 123 -8.052274 7 C s 177 -8.052274 10 C s - 15 3.152914 1 C s 33 3.152914 2 C s - 141 3.152914 8 C s 159 3.152914 9 C s - - Vector 177 Occ=0.000000D+00 E= 2.077511D+00 Symmetry=b2g - MO Center= -7.4D-15, -6.3D-14, 1.5D-17, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.937425 4 C pz 90 -0.937425 5 C pz - 49 -0.386878 3 C d 1 103 -0.386878 6 C d 1 - 121 -0.386878 7 C d 1 175 -0.386878 10 C d 1 - 195 0.350703 13 H pz 200 -0.350703 14 H pz - 205 -0.350703 15 H pz 220 0.350703 18 H pz - - Vector 178 Occ=0.000000D+00 E= 2.114579D+00 Symmetry=b2u - MO Center= -4.6D-12, 1.1D-12, 1.9D-18, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 10.973504 3 C s 105 10.973504 6 C s - 123 -10.973504 7 C s 177 -10.973504 10 C s - 15 -5.673000 1 C s 33 -5.673000 2 C s - 141 5.673000 8 C s 159 5.673000 9 C s - 71 4.452751 4 C py 89 4.452751 5 C py - - Vector 179 Occ=0.000000D+00 E= 2.150213D+00 Symmetry=b1g - MO Center= 3.2D-12, -2.6D-13, -1.4D-17, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 5.941454 4 C py 80 -5.941454 5 C py - 71 4.821573 4 C py 89 -4.821573 5 C py - 44 3.450604 3 C py 51 3.435700 3 C s - 98 -3.450604 6 C py 105 -3.435700 6 C s - 116 -3.450604 7 C py 123 3.435700 7 C s - - Vector 180 Occ=0.000000D+00 E= 2.178687D+00 Symmetry=b3u - MO Center= 3.8D-13, -8.1D-14, -2.0D-17, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 16.544874 4 C px 88 16.544874 5 C px - 53 9.044081 3 C py 107 -9.044081 6 C py - 125 9.044081 7 C py 179 -9.044081 10 C py - 16 -8.671335 1 C px 34 -8.671335 2 C px - 142 -8.671335 8 C px 160 -8.671335 9 C px - - Vector 181 Occ=0.000000D+00 E= 2.187174D+00 Symmetry=b1g - MO Center= 1.0D-12, -2.0D-13, 2.4D-18, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.962910 3 C py 107 -5.962910 6 C py - 125 -5.962910 7 C py 179 5.962910 10 C py - 16 -4.400297 1 C px 34 -4.400297 2 C px - 142 4.400297 8 C px 160 4.400297 9 C px - 17 -2.259919 1 C py 35 2.259919 2 C py - - Vector 182 Occ=0.000000D+00 E= 2.188212D+00 Symmetry=b2u - MO Center= -5.2D-14, -2.1D-12, -2.1D-17, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 5.514005 3 C s 105 5.514005 6 C s - 123 -5.514005 7 C s 177 -5.514005 10 C s - 15 -3.530821 1 C s 33 -3.530821 2 C s - 141 3.530821 8 C s 159 3.530821 9 C s - 52 2.350899 3 C px 106 -2.350899 6 C px - - Vector 183 Occ=0.000000D+00 E= 2.203821D+00 Symmetry=b1u - MO Center= 9.3D-14, 6.5D-14, 1.3D-15, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 -0.352662 3 C d 1 103 0.352662 6 C d 1 - 121 0.352662 7 C d 1 175 -0.352662 10 C d 1 - 47 0.323052 3 C d -1 101 0.323052 6 C d -1 - 119 -0.323052 7 C d -1 173 -0.323052 10 C d -1 - 195 0.250814 13 H pz 200 0.250814 14 H pz - - Vector 184 Occ=0.000000D+00 E= 2.204370D+00 Symmetry=ag - MO Center= -9.5D-15, 1.4D-12, -1.3D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 4.257078 4 C s 75 4.257078 5 C s - 3 -1.779372 1 C s 21 -1.779372 2 C s - 44 -1.777704 3 C py 98 -1.777704 6 C py - 116 1.777704 7 C py 129 -1.779372 8 C s - 147 -1.779372 9 C s 170 1.777704 10 C py - - Vector 185 Occ=0.000000D+00 E= 2.204921D+00 Symmetry=b3u - MO Center= -3.1D-13, 3.0D-13, 9.1D-17, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 2.879186 4 C s 75 -2.879186 5 C s - 61 2.324883 4 C px 79 2.324883 5 C px - 3 -2.157615 1 C s 21 2.157615 2 C s - 129 -2.157615 8 C s 147 2.157615 9 C s - 69 -2.136728 4 C s 87 2.136728 5 C s - - Vector 186 Occ=0.000000D+00 E= 2.263311D+00 Symmetry=b1g - MO Center= -1.9D-13, -2.9D-13, 8.4D-19, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 12.310103 4 C py 89 -12.310103 5 C py - 53 8.392549 3 C py 107 -8.392549 6 C py - 125 -8.392549 7 C py 179 8.392549 10 C py - 16 -7.348993 1 C px 34 -7.348993 2 C px - 142 7.348993 8 C px 160 7.348993 9 C px - - Vector 187 Occ=0.000000D+00 E= 2.269531D+00 Symmetry=b2u - MO Center= -1.2D-13, 5.6D-14, 6.8D-18, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 2.680825 3 C s 105 2.680825 6 C s - 123 -2.680825 7 C s 177 -2.680825 10 C s - 62 2.214632 4 C py 80 2.214632 5 C py - 3 2.164726 1 C s 21 2.164726 2 C s - 129 -2.164726 8 C s 147 -2.164726 9 C s - - Vector 188 Occ=0.000000D+00 E= 2.281231D+00 Symmetry=b2g - MO Center= -1.9D-14, 1.6D-13, -7.3D-17, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.647696 4 C d 1 85 0.647696 5 C d 1 - 72 0.552379 4 C pz 90 -0.552379 5 C pz - 13 0.290376 1 C d 1 31 0.290376 2 C d 1 - 139 0.290376 8 C d 1 157 0.290376 9 C d 1 - 11 -0.245026 1 C d -1 29 0.245026 2 C d -1 - - Vector 189 Occ=0.000000D+00 E= 2.319685D+00 Symmetry=b3g - MO Center= 3.6D-14, 4.9D-13, 2.3D-17, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.444473 3 C d -1 101 0.444473 6 C d -1 - 119 0.444473 7 C d -1 173 0.444473 10 C d -1 - 11 0.332974 1 C d -1 29 0.332974 2 C d -1 - 137 0.332974 8 C d -1 155 0.332974 9 C d -1 - 65 0.267248 4 C d -1 83 0.267248 5 C d -1 - - Vector 190 Occ=0.000000D+00 E= 2.321793D+00 Symmetry=au - MO Center= -9.8D-14, -1.3D-14, 3.4D-17, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.470111 1 C d 1 31 0.470111 2 C d 1 - 139 -0.470111 8 C d 1 157 -0.470111 9 C d 1 - 65 -0.395323 4 C d -1 83 0.395323 5 C d -1 - 185 0.194951 11 H pz 190 -0.194951 12 H pz - 210 -0.194951 16 H pz 215 0.194951 17 H pz - - Vector 191 Occ=0.000000D+00 E= 2.386007D+00 Symmetry=b3u - MO Center= -3.1D-14, -2.7D-13, 1.7D-17, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 7.664462 4 C s 87 -7.664462 5 C s - 15 7.371517 1 C s 33 -7.371517 2 C s - 141 7.371517 8 C s 159 -7.371517 9 C s - 61 6.978135 4 C px 79 6.978135 5 C px - 39 3.758649 3 C s 93 -3.758649 6 C s - - Vector 192 Occ=0.000000D+00 E= 2.393739D+00 Symmetry=b1u - MO Center= -5.3D-14, -3.3D-13, 4.9D-17, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.377702 3 C d -1 101 0.377702 6 C d -1 - 119 -0.377702 7 C d -1 173 -0.377702 10 C d -1 - 11 0.348080 1 C d -1 29 0.348080 2 C d -1 - 137 -0.348080 8 C d -1 155 -0.348080 9 C d -1 - 49 0.296201 3 C d 1 103 -0.296201 6 C d 1 - - Vector 193 Occ=0.000000D+00 E= 2.414404D+00 Symmetry=b1g - MO Center= 1.0D-13, -2.8D-13, -3.6D-17, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 2.569289 3 C py 107 -2.569289 6 C py - 125 -2.569289 7 C py 179 2.569289 10 C py - 71 2.123833 4 C py 89 -2.123833 5 C py - 16 -1.414617 1 C px 34 -1.414617 2 C px - 142 1.414617 8 C px 160 1.414617 9 C px - - Vector 194 Occ=0.000000D+00 E= 2.425198D+00 Symmetry=ag - MO Center= 3.2D-13, -1.7D-13, -4.0D-17, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 -4.267924 4 C s 87 -4.267924 5 C s - 51 3.912004 3 C s 105 3.912004 6 C s - 123 3.912004 7 C s 177 3.912004 10 C s - 57 -2.579408 4 C s 75 -2.579408 5 C s - 15 -1.775632 1 C s 33 -1.775632 2 C s - - Vector 195 Occ=0.000000D+00 E= 2.427253D+00 Symmetry=b3g - MO Center= -6.2D-14, -2.5D-13, 2.1D-17, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 -0.452925 4 C d -1 83 -0.452925 5 C d -1 - 49 0.439323 3 C d 1 103 -0.439323 6 C d 1 - 121 0.439323 7 C d 1 175 -0.439323 10 C d 1 - 195 -0.230830 13 H pz 200 -0.230830 14 H pz - 205 0.230830 15 H pz 220 0.230830 18 H pz - - Vector 196 Occ=0.000000D+00 E= 2.479286D+00 Symmetry=b2g - MO Center= 6.9D-14, 1.4D-13, -5.0D-17, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.426008 1 C d 1 31 0.426008 2 C d 1 - 139 0.426008 8 C d 1 157 0.426008 9 C d 1 - 72 0.418618 4 C pz 90 -0.418618 5 C pz - 11 0.311164 1 C d -1 29 -0.311164 2 C d -1 - 137 -0.311164 8 C d -1 155 0.311164 9 C d -1 - - Vector 197 Occ=0.000000D+00 E= 2.533487D+00 Symmetry=au - MO Center= 1.3D-13, -6.5D-14, 1.6D-17, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.467884 1 C d -1 29 -0.467884 2 C d -1 - 137 0.467884 8 C d -1 155 -0.467884 9 C d -1 - 49 -0.302297 3 C d 1 103 -0.302297 6 C d 1 - 121 0.302297 7 C d 1 175 0.302297 10 C d 1 - 47 -0.260559 3 C d -1 101 0.260559 6 C d -1 - - Vector 198 Occ=0.000000D+00 E= 2.575686D+00 Symmetry=b3u - MO Center= 6.0D-14, 6.0D-13, 2.1D-17, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 7.997886 4 C s 75 -7.997886 5 C s - 15 -5.661708 1 C s 33 5.661708 2 C s - 141 -5.661708 8 C s 159 5.661708 9 C s - 69 -4.606435 4 C s 87 4.606435 5 C s - 61 3.562879 4 C px 79 3.562879 5 C px - - Vector 199 Occ=0.000000D+00 E= 2.630713D+00 Symmetry=b2u - MO Center= -1.9D-13, -6.8D-14, 4.0D-18, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 3.466682 3 C s 93 3.466682 6 C s - 111 -3.466682 7 C s 165 -3.466682 10 C s - 51 -2.196059 3 C s 105 -2.196059 6 C s - 123 2.196059 7 C s 177 2.196059 10 C s - 62 1.960157 4 C py 80 1.960157 5 C py - - Vector 200 Occ=0.000000D+00 E= 2.644361D+00 Symmetry=b1g - MO Center= 3.4D-13, -5.2D-13, 1.4D-17, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 3.200089 1 C s 21 -3.200089 2 C s - 129 -3.200089 8 C s 147 3.200089 9 C s - 71 1.930620 4 C py 89 -1.930620 5 C py - 15 -1.901494 1 C s 33 1.901494 2 C s - 141 1.901494 8 C s 159 -1.901494 9 C s - - Vector 201 Occ=0.000000D+00 E= 2.656390D+00 Symmetry=au - MO Center= 4.5D-14, 4.8D-14, 1.3D-17, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.523265 4 C d -1 83 -0.523265 5 C d -1 - 13 0.346331 1 C d 1 31 0.346331 2 C d 1 - 139 -0.346331 8 C d 1 157 -0.346331 9 C d 1 - 47 0.322654 3 C d -1 101 -0.322654 6 C d -1 - 119 -0.322654 7 C d -1 173 0.322654 10 C d -1 - - Vector 202 Occ=0.000000D+00 E= 2.678181D+00 Symmetry=ag - MO Center= -2.2D-14, 1.5D-13, -2.0D-18, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 3.907922 4 C s 75 3.907922 5 C s - 39 -3.345551 3 C s 93 -3.345551 6 C s - 111 -3.345551 7 C s 165 -3.345551 10 C s - 51 1.592281 3 C s 105 1.592281 6 C s - 123 1.592281 7 C s 177 1.592281 10 C s - - Vector 203 Occ=0.000000D+00 E= 2.694882D+00 Symmetry=b2g - MO Center= 5.6D-14, -3.3D-13, -4.1D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.519306 4 C d 1 85 0.519306 5 C d 1 - 47 -0.381918 3 C d -1 101 0.381918 6 C d -1 - 119 -0.381918 7 C d -1 173 0.381918 10 C d -1 - 11 0.290456 1 C d -1 29 -0.290456 2 C d -1 - 137 -0.290456 8 C d -1 155 0.290456 9 C d -1 - - Vector 204 Occ=0.000000D+00 E= 2.759086D+00 Symmetry=b2u - MO Center= -1.8D-13, -4.1D-13, -1.2D-19, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 3.419849 3 C s 105 3.419849 6 C s - 123 -3.419849 7 C s 177 -3.419849 10 C s - 71 1.321981 4 C py 89 1.321981 5 C py - 52 1.188238 3 C px 106 -1.188238 6 C px - 124 1.188238 7 C px 178 -1.188238 10 C px - - Vector 205 Occ=0.000000D+00 E= 2.784808D+00 Symmetry=ag - MO Center= -3.8D-14, 2.8D-13, -7.9D-18, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 1.652280 4 C s 87 1.652280 5 C s - 51 -1.288654 3 C s 105 -1.288654 6 C s - 123 -1.288654 7 C s 177 -1.288654 10 C s - 3 -0.807259 1 C s 21 -0.807259 2 C s - 129 -0.807259 8 C s 147 -0.807259 9 C s - - Vector 206 Occ=0.000000D+00 E= 2.801480D+00 Symmetry=b2u - MO Center= -2.3D-14, -1.0D-14, -1.1D-17, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 1.492669 4 C py 89 1.492669 5 C py - 15 1.147379 1 C s 33 1.147379 2 C s - 141 -1.147379 8 C s 159 -1.147379 9 C s - 182 0.819354 11 H s 187 0.819354 12 H s - 207 -0.819354 16 H s 212 -0.819354 17 H s - - Vector 207 Occ=0.000000D+00 E= 2.812539D+00 Symmetry=b3u - MO Center= 4.8D-14, -1.5D-12, -1.1D-17, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 2.795480 4 C px 79 2.795480 5 C px - 15 -1.662022 1 C s 33 1.662022 2 C s - 141 -1.662022 8 C s 159 1.662022 9 C s - 3 1.333163 1 C s 21 -1.333163 2 C s - 129 1.333163 8 C s 147 -1.333163 9 C s - - Vector 208 Occ=0.000000D+00 E= 2.828833D+00 Symmetry=b1g - MO Center= -1.3D-13, 3.9D-12, -5.9D-18, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 4.409264 3 C py 107 -4.409264 6 C py - 125 -4.409264 7 C py 179 4.409264 10 C py - 16 -3.548019 1 C px 34 -3.548019 2 C px - 142 3.548019 8 C px 160 3.548019 9 C px - 71 3.504894 4 C py 89 -3.504894 5 C py - - Vector 209 Occ=0.000000D+00 E= 2.914187D+00 Symmetry=b3u - MO Center= -2.9D-14, -2.5D-12, 1.2D-17, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 6.087404 4 C s 75 -6.087404 5 C s - 39 -4.613803 3 C s 93 4.613803 6 C s - 111 4.613803 7 C s 165 -4.613803 10 C s - 3 -4.075895 1 C s 21 4.075895 2 C s - 129 -4.075895 8 C s 147 4.075895 9 C s - - Vector 210 Occ=0.000000D+00 E= 2.923219D+00 Symmetry=ag - MO Center= -3.9D-14, 3.9D-14, -4.1D-19, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.773036 1 C s 33 1.773036 2 C s - 141 1.773036 8 C s 159 1.773036 9 C s - 51 -1.365288 3 C s 105 -1.365288 6 C s - 123 -1.365288 7 C s 177 -1.365288 10 C s - 69 -0.788313 4 C s 87 -0.788313 5 C s - - Vector 211 Occ=0.000000D+00 E= 2.949012D+00 Symmetry=b3u - MO Center= 6.7D-14, 1.0D-13, 8.8D-17, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.615301 1 C s 33 -4.615301 2 C s - 141 4.615301 8 C s 159 -4.615301 9 C s - 61 4.547230 4 C px 79 4.547230 5 C px - 69 3.576031 4 C s 87 -3.576031 5 C s - 57 3.372551 4 C s 75 -3.372551 5 C s - - Vector 212 Occ=0.000000D+00 E= 3.015346D+00 Symmetry=b1g - MO Center= 4.3D-14, -1.1D-13, -4.7D-19, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 -2.281199 4 C py 80 2.281199 5 C py - 53 2.074538 3 C py 107 -2.074538 6 C py - 125 -2.074538 7 C py 179 2.074538 10 C py - 39 -1.717702 3 C s 93 1.717702 6 C s - 111 -1.717702 7 C s 165 1.717702 10 C s - - Vector 213 Occ=0.000000D+00 E= 3.105010D+00 Symmetry=b1g - MO Center= 9.4D-14, -1.1D-13, 3.7D-18, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.212398 1 C px 34 1.212398 2 C px - 142 -1.212398 8 C px 160 -1.212398 9 C px - 53 -1.187892 3 C py 107 1.187892 6 C py - 125 1.187892 7 C py 179 -1.187892 10 C py - 62 -0.921998 4 C py 80 0.921998 5 C py - - Vector 214 Occ=0.000000D+00 E= 3.147598D+00 Symmetry=b2u - MO Center= -4.6D-15, -6.8D-14, 2.2D-18, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 4.006074 3 C s 105 4.006074 6 C s - 123 -4.006074 7 C s 177 -4.006074 10 C s - 15 -2.401858 1 C s 33 -2.401858 2 C s - 141 2.401858 8 C s 159 2.401858 9 C s - 52 1.534057 3 C px 106 -1.534057 6 C px - - Vector 215 Occ=0.000000D+00 E= 3.171363D+00 Symmetry=ag - MO Center= -7.3D-14, 5.2D-14, -9.6D-19, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 -2.566394 4 C s 87 -2.566394 5 C s - 51 2.478336 3 C s 105 2.478336 6 C s - 123 2.478336 7 C s 177 2.478336 10 C s - 15 -1.197596 1 C s 33 -1.197596 2 C s - 141 -1.197596 8 C s 159 -1.197596 9 C s - - Vector 216 Occ=0.000000D+00 E= 3.265127D+00 Symmetry=b3u - MO Center= -1.3D-13, 2.7D-13, 1.1D-18, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.596817 1 C s 33 -2.596817 2 C s - 141 2.596817 8 C s 159 -2.596817 9 C s - 69 2.362324 4 C s 87 -2.362324 5 C s - 61 -1.586905 4 C px 79 -1.586905 5 C px - 57 -1.199265 4 C s 75 1.199265 5 C s - - Vector 217 Occ=0.000000D+00 E= 3.555476D+00 Symmetry=b3u - MO Center= -1.4D-14, -8.5D-14, -6.2D-20, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 -2.435560 4 C s 75 2.435560 5 C s - 15 2.370518 1 C s 33 -2.370518 2 C s - 141 2.370518 8 C s 159 -2.370518 9 C s - 69 2.343795 4 C s 87 -2.343795 5 C s - 3 1.373684 1 C s 21 -1.373684 2 C s - - Vector 218 Occ=0.000000D+00 E= 3.673257D+00 Symmetry=b1g - MO Center= -1.2D-15, -8.5D-14, 6.4D-19, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 2.165431 3 C s 93 -2.165431 6 C s - 111 2.165431 7 C s 165 -2.165431 10 C s - 3 1.975799 1 C s 21 -1.975799 2 C s - 129 -1.975799 8 C s 147 1.975799 9 C s - 62 1.876647 4 C py 80 -1.876647 5 C py - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 1466.423273636026 0.000000000000 0.000000000000 - 0.000000000000 579.038005371624 0.000000000000 - 0.000000000000 0.000000000000 2045.461279007649 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -34.000000 -34.000000 68.000000 - - 1 1 0 0 0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - - 2 2 0 0 -38.495717 -191.535940 -191.535940 344.576163 - 2 1 1 0 -0.000000 -0.000000 -0.000000 -0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -38.295595 -431.731518 -431.731518 825.167442 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -48.313139 -24.156570 -24.156570 0.000000 - - Line search: - step= 1.00 grad=-1.0D-03 hess= 3.8D-04 energy= -385.445301 mode=downhill - new step= 1.33 predicted energy= -385.445342 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 1 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.71064354 -2.43604350 0.00000000 - 2 C 6.0000 -0.71064354 -2.43604350 0.00000000 - 3 C 6.0000 -1.40386981 -1.24765775 0.00000000 - 4 C 6.0000 -0.71364743 0.00000000 0.00000000 - 5 C 6.0000 0.71364743 0.00000000 0.00000000 - 6 C 6.0000 1.40386981 -1.24765775 0.00000000 - 7 C 6.0000 1.40386981 1.24765775 0.00000000 - 8 C 6.0000 0.71064354 2.43604350 0.00000000 - 9 C 6.0000 -0.71064354 2.43604350 0.00000000 - 10 C 6.0000 -1.40386981 1.24765775 0.00000000 - 11 H 1.0000 1.24592513 -3.38462314 0.00000000 - 12 H 1.0000 -1.24592513 -3.38462314 0.00000000 - 13 H 1.0000 -2.49371614 -1.24147919 0.00000000 - 14 H 1.0000 2.49371614 -1.24147919 0.00000000 - 15 H 1.0000 2.49371614 1.24147919 0.00000000 - 16 H 1.0000 1.24592513 3.38462314 0.00000000 - 17 H 1.0000 -1.24592513 3.38462314 0.00000000 - 18 H 1.0000 -2.49371614 1.24147919 0.00000000 - - Atomic Mass - ----------- - - C 12.000000 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 456.6600361438 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 -0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name D2h - Group number 26 - Group order 8 - No. of unique centers 5 - - Symmetry unique atoms - - 1 3 4 11 13 - - - NWChem DFT Module - ----------------- - - - naphthalene in ma-SVP basis set - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C ma-svp 8 18 4s3p1d - H ma-svp 3 5 2s1p - - - Symmetry analysis of basis - -------------------------- - - ag 43 - au 13 - b1g 38 - b1u 16 - b2g 16 - b2u 38 - b3g 13 - b3u 43 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 18 - No. of electrons : 68 - Alpha electrons : 34 - Beta electrons : 34 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 220 - number of shells: 104 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06-2X Method XC Functional - Hartree-Fock (Exact) Exchange 0.540 - M06-2X Exchange Functional 1.000 - M06-2X Correlation Potential 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 15.0 434 - H 0.35 45 16.0 434 - Grid pruning is: on - Number of quadrature shells: 237 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - WARNING : Found 2 linear dependencies - S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 2.42289E-06 - Largest S eigenvalue : 3.87869E-06 - - - !! The overlap matrix has 2 vectors deemed linearly dependent with - eigenvalues: - 2.42D-06 3.88D-06 - - - Loading old vectors from job with title : - -naphthalene in ma-SVP basis set - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 ag 2 b3u 3 b2u 4 ag 5 b1g - 6 b3u 7 b2u 8 ag 9 b1g 10 b3u - 11 ag 12 b2u 13 b3u 14 ag 15 b1g - 16 b2u 17 b3u 18 ag 19 b2u 20 b1g - 21 ag 22 b3u 23 ag 24 b1g 25 b2u - 26 b1u 27 b3u 28 b2u 29 b1g 30 b3g - 31 ag 32 b2g 33 b1u 34 au 35 b3g - 36 b2g 37 ag 38 b2u 39 b3u 40 b1u - 41 b1g 42 ag 43 ag 44 b3u - - Time after variat. SCF: 14.3 - Time prior to 1st pass: 14.3 - - Grid_pts file = ./dft_napht_masvp.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 11 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 242 - Stack Space remaining (MW): 26.21 26212740 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -385.4452236043 -8.42D+02 3.27D-04 1.50D-04 15.2 - d= 0,ls=0.0,diis 2 -385.4452388982 -1.53D-05 4.34D-05 1.67D-05 16.1 - d= 0,ls=0.0,diis 3 -385.4452398390 -9.41D-07 2.68D-05 9.91D-06 17.0 - d= 0,ls=0.0,diis 4 -385.4452411396 -1.30D-06 5.17D-06 4.11D-07 17.9 - d= 0,ls=0.0,diis 5 -385.4452411923 -5.27D-08 1.54D-06 4.31D-08 18.7 - - - Total DFT energy = -385.445241192250 - One electron energy = -1422.944139905432 - Coulomb energy = 637.770149932548 - Exchange-Corr. energy = -56.931287363141 - Nuclear repulsion energy = 456.660036143775 - - Numeric. integr. density = 67.999983439364 - - Total iterative time = 4.3s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 9.0 9.0 - au 1.0 1.0 - b1g 6.0 6.0 - b1u 2.0 2.0 - b2g 1.0 1.0 - b2u 7.0 7.0 - b3g 1.0 1.0 - b3u 7.0 7.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.057047D+01 Symmetry=ag - MO Center= -2.8D-12, 7.8D-15, 2.0D-21, r^2= 5.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 0.698158 4 C s 73 0.698158 5 C s - 69 -0.119532 4 C s 87 -0.119532 5 C s - 51 0.058666 3 C s 105 0.058666 6 C s - 123 0.058666 7 C s 177 0.058666 10 C s - 37 0.032450 3 C s 91 0.032450 6 C s - - Vector 2 Occ=2.000000D+00 E=-1.056988D+01 Symmetry=b3u - MO Center= 2.8D-12, 4.0D-22, 3.0D-33, r^2= 5.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 0.697539 4 C s 73 -0.697539 5 C s - 70 -0.056053 4 C px 88 -0.056053 5 C px - 37 0.035923 3 C s 91 -0.035923 6 C s - 109 -0.035923 7 C s 163 0.035923 10 C s - 56 0.032372 4 C s 74 -0.032372 5 C s - - Vector 3 Occ=2.000000D+00 E=-1.056463D+01 Symmetry=b2u - MO Center= -4.6D-12, 6.2D-11, -1.8D-19, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.402066 3 C s 91 0.402066 6 C s - 109 -0.402066 7 C s 163 -0.402066 10 C s - 1 0.288249 1 C s 19 0.288249 2 C s - 127 -0.288249 8 C s 145 -0.288249 9 C s - 51 -0.064115 3 C s 105 -0.064115 6 C s - - Vector 4 Occ=2.000000D+00 E=-1.056459D+01 Symmetry=ag - MO Center= 4.4D-17, -6.4D-11, -1.5D-28, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.398902 3 C s 91 0.398902 6 C s - 109 0.398902 7 C s 163 0.398902 10 C s - 1 0.291473 1 C s 19 0.291473 2 C s - 127 0.291473 8 C s 145 0.291473 9 C s - 69 -0.085901 4 C s 87 -0.085901 5 C s - - Vector 5 Occ=2.000000D+00 E=-1.056454D+01 Symmetry=b1g - MO Center= 3.1D-12, -1.7D-10, -4.0D-18, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.463191 3 C s 91 -0.463191 6 C s - 109 0.463191 7 C s 163 -0.463191 10 C s - 1 -0.173409 1 C s 19 0.173409 2 C s - 127 0.173409 8 C s 145 -0.173409 9 C s - 71 -0.083470 4 C py 89 0.083470 5 C py - - Vector 6 Occ=2.000000D+00 E=-1.056450D+01 Symmetry=b3u - MO Center= 1.3D-15, 1.7D-10, 2.7D-28, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.462042 3 C s 91 -0.462042 6 C s - 109 -0.462042 7 C s 163 0.462042 10 C s - 1 -0.172950 1 C s 19 0.172950 2 C s - 127 -0.172950 8 C s 145 0.172950 9 C s - 55 -0.049520 4 C s 57 0.049324 4 C s - - Vector 7 Occ=2.000000D+00 E=-1.056376D+01 Symmetry=b2u - MO Center= 1.5D-12, -9.7D-16, 5.0D-31, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.402047 1 C s 19 0.402047 2 C s - 127 -0.402047 8 C s 145 -0.402047 9 C s - 37 -0.288063 3 C s 91 -0.288063 6 C s - 109 0.288063 7 C s 163 0.288063 10 C s - 15 -0.027871 1 C s 33 -0.027871 2 C s - - Vector 8 Occ=2.000000D+00 E=-1.056375D+01 Symmetry=ag - MO Center= 9.2D-12, 1.7D-12, 4.5D-21, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.399753 1 C s 19 0.399753 2 C s - 127 0.399753 8 C s 145 0.399753 9 C s - 37 -0.290696 3 C s 91 -0.290696 6 C s - 109 -0.290696 7 C s 163 -0.290696 10 C s - 51 0.033901 3 C s 105 0.033901 6 C s - - Vector 9 Occ=2.000000D+00 E=-1.056333D+01 Symmetry=b1g - MO Center= 8.5D-16, -3.6D-16, -6.7D-33, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.463087 1 C s 19 -0.463087 2 C s - 127 -0.463087 8 C s 145 0.463087 9 C s - 37 0.173227 3 C s 91 -0.173227 6 C s - 109 0.173227 7 C s 163 -0.173227 10 C s - 53 0.079846 3 C py 107 -0.079846 6 C py - - Vector 10 Occ=2.000000D+00 E=-1.056331D+01 Symmetry=b3u - MO Center= -9.2D-12, 3.0D-13, -8.1D-19, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.463281 1 C s 19 -0.463281 2 C s - 127 0.463281 8 C s 145 -0.463281 9 C s - 37 0.172603 3 C s 91 -0.172603 6 C s - 109 -0.172603 7 C s 163 0.172603 10 C s - 70 -0.084596 4 C px 88 -0.084596 5 C px - - Vector 11 Occ=2.000000D+00 E=-9.747387D-01 Symmetry=ag - MO Center= -1.4D-17, -1.5D-16, 2.9D-33, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 0.254874 4 C s 74 0.254874 5 C s - 69 0.190154 4 C s 87 0.190154 5 C s - 38 0.162574 3 C s 92 0.162574 6 C s - 110 0.162574 7 C s 164 0.162574 10 C s - 2 0.134272 1 C s 20 0.134272 2 C s - - Vector 12 Occ=2.000000D+00 E=-9.179137D-01 Symmetry=b2u - MO Center= -1.4D-14, 1.1D-14, -7.3D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.225242 1 C s 20 0.225242 2 C s - 128 -0.225242 8 C s 146 -0.225242 9 C s - 38 0.158662 3 C s 92 0.158662 6 C s - 110 -0.158662 7 C s 164 -0.158662 10 C s - 1 -0.116641 1 C s 19 -0.116641 2 C s - - Vector 13 Occ=2.000000D+00 E=-8.656625D-01 Symmetry=b3u - MO Center= -2.1D-17, -2.0D-16, -3.8D-30, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 0.228815 3 C s 92 -0.228815 6 C s - 110 -0.228815 7 C s 164 0.228815 10 C s - 56 0.200576 4 C s 74 -0.200576 5 C s - 70 -0.157460 4 C px 88 -0.157460 5 C px - 37 -0.116395 3 C s 91 0.116395 6 C s - - Vector 14 Occ=2.000000D+00 E=-8.307236D-01 Symmetry=ag - MO Center= -4.0D-16, -1.3D-14, -4.9D-18, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 -0.245459 4 C s 74 -0.245459 5 C s - 2 0.230035 1 C s 20 0.230035 2 C s - 128 0.230035 8 C s 146 0.230035 9 C s - 55 0.120131 4 C s 73 0.120131 5 C s - 1 -0.115978 1 C s 19 -0.115978 2 C s - - Vector 15 Occ=2.000000D+00 E=-8.075841D-01 Symmetry=b1g - MO Center= 1.4D-14, -4.9D-18, -2.1D-31, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.277381 4 C py 89 -0.277381 5 C py - 38 -0.234154 3 C s 92 0.234154 6 C s - 110 -0.234154 7 C s 164 0.234154 10 C s - 2 0.160335 1 C s 20 -0.160335 2 C s - 128 -0.160335 8 C s 146 0.160335 9 C s - - Vector 16 Occ=2.000000D+00 E=-7.069479D-01 Symmetry=b2u - MO Center= 4.7D-17, 1.0D-15, 2.6D-32, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 0.186461 3 C s 51 -0.185616 3 C s - 92 0.186461 6 C s 105 -0.185616 6 C s - 110 -0.186461 7 C s 123 0.185616 7 C s - 164 -0.186461 10 C s 177 0.185616 10 C s - 59 -0.158451 4 C py 77 -0.158451 5 C py - - Vector 17 Occ=2.000000D+00 E=-6.919369D-01 Symmetry=b3u - MO Center= -5.3D-16, -3.0D-16, -8.0D-32, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 0.200345 4 C s 74 -0.200345 5 C s - 2 0.188114 1 C s 20 -0.188114 2 C s - 128 0.188114 8 C s 146 -0.188114 9 C s - 41 0.167085 3 C py 95 -0.167085 6 C py - 113 0.167085 7 C py 167 -0.167085 10 C py - - Vector 18 Occ=2.000000D+00 E=-6.774216D-01 Symmetry=ag - MO Center= -5.0D-16, 1.8D-14, -6.5D-18, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 0.197965 4 C px 76 -0.197965 5 C px - 38 -0.169174 3 C s 92 -0.169174 6 C s - 110 -0.169174 7 C s 164 -0.169174 10 C s - 69 -0.147045 4 C s 87 -0.147045 5 C s - 56 0.143074 4 C s 74 0.143074 5 C s - - Vector 19 Occ=2.000000D+00 E=-5.923102D-01 Symmetry=b2u - MO Center= -9.0D-15, -5.6D-14, -5.3D-16, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.181671 3 C s 105 0.181671 6 C s - 123 -0.181671 7 C s 177 -0.181671 10 C s - 40 0.154692 3 C px 94 -0.154692 6 C px - 112 0.154692 7 C px 166 -0.154692 10 C px - 4 -0.145315 1 C px 22 0.145315 2 C px - - Vector 20 Occ=2.000000D+00 E=-5.832712D-01 Symmetry=b1g - MO Center= 1.6D-14, -7.4D-17, 1.6D-29, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.338370 3 C s 93 -0.338370 6 C s - 111 0.338370 7 C s 165 -0.338370 10 C s - 3 0.280858 1 C s 21 -0.280858 2 C s - 129 -0.280858 8 C s 147 0.280858 9 C s - 62 0.177820 4 C py 80 -0.177820 5 C py - - Vector 21 Occ=2.000000D+00 E=-5.694703D-01 Symmetry=ag - MO Center= 3.4D-17, 6.5D-14, 2.1D-30, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.214634 1 C py 23 0.214634 2 C py - 131 -0.214634 8 C py 149 -0.214634 9 C py - 57 -0.143022 4 C s 75 -0.143022 5 C s - 41 -0.142125 3 C py 95 -0.142125 6 C py - 113 0.142125 7 C py 167 0.142125 10 C py - - Vector 22 Occ=2.000000D+00 E=-5.181044D-01 Symmetry=b3u - MO Center= -3.4D-15, -1.8D-14, 9.8D-17, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 0.390478 4 C s 75 -0.390478 5 C s - 70 0.226197 4 C px 88 0.226197 5 C px - 40 0.211961 3 C px 94 0.211961 6 C px - 112 0.211961 7 C px 166 0.211961 10 C px - 191 -0.205549 13 H s 196 0.205549 14 H s - - Vector 23 Occ=2.000000D+00 E=-5.133720D-01 Symmetry=ag - MO Center= 4.3D-15, -2.3D-14, 3.1D-31, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 0.248711 4 C px 76 -0.248711 5 C px - 4 0.225088 1 C px 22 -0.225088 2 C px - 130 0.225088 8 C px 148 -0.225088 9 C px - 57 0.147968 4 C s 75 0.147968 5 C s - 181 0.116113 11 H s 186 0.116113 12 H s - - Vector 24 Occ=2.000000D+00 E=-4.875707D-01 Symmetry=b1g - MO Center= -6.9D-15, 1.8D-14, -9.1D-32, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.238162 3 C px 94 0.238162 6 C px - 112 -0.238162 7 C px 166 -0.238162 10 C px - 71 0.226095 4 C py 89 -0.226095 5 C py - 191 -0.193085 13 H s 196 0.193085 14 H s - 201 -0.193085 15 H s 216 0.193085 18 H s - - Vector 25 Occ=2.000000D+00 E=-4.866977D-01 Symmetry=b2u - MO Center= -7.6D-17, -7.6D-17, 2.6D-30, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 59 -0.225766 4 C py 77 -0.225766 5 C py - 41 0.213206 3 C py 95 0.213206 6 C py - 113 0.213206 7 C py 167 0.213206 10 C py - 5 -0.190778 1 C py 23 -0.190778 2 C py - 131 -0.190778 8 C py 149 -0.190778 9 C py - - Vector 26 Occ=2.000000D+00 E=-4.683835D-01 Symmetry=b3u - MO Center= -4.3D-17, 1.6D-16, 7.1D-32, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.218899 1 C py 23 -0.218899 2 C py - 131 -0.218899 8 C py 149 0.218899 9 C py - 181 -0.202470 11 H s 186 0.202470 12 H s - 206 -0.202470 16 H s 211 0.202470 17 H s - 39 -0.195626 3 C s 93 0.195626 6 C s - - Vector 27 Occ=2.000000D+00 E=-4.679261D-01 Symmetry=b1u - MO Center= 2.3D-15, 1.3D-14, 3.2D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.242254 4 C pz 78 0.242254 5 C pz - 42 0.165183 3 C pz 96 0.165183 6 C pz - 114 0.165183 7 C pz 168 0.165183 10 C pz - 6 0.135737 1 C pz 24 0.135737 2 C pz - 132 0.135737 8 C pz 150 0.135737 9 C pz - - Vector 28 Occ=2.000000D+00 E=-4.346048D-01 Symmetry=b2u - MO Center= -5.3D-15, -3.6D-15, -4.0D-16, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.243428 1 C px 22 -0.243428 2 C px - 130 -0.243428 8 C px 148 0.243428 9 C px - 191 -0.148814 13 H s 196 -0.148814 14 H s - 201 0.148814 15 H s 216 0.148814 18 H s - 40 0.146665 3 C px 94 -0.146665 6 C px - - Vector 29 Occ=2.000000D+00 E=-4.016029D-01 Symmetry=b1g - MO Center= 3.9D-15, -1.7D-15, -9.0D-17, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.228883 3 C py 95 -0.228883 6 C py - 113 -0.228883 7 C py 167 0.228883 10 C py - 59 -0.225515 4 C py 77 0.225515 5 C py - 5 0.186273 1 C py 23 -0.186273 2 C py - 131 0.186273 8 C py 149 -0.186273 9 C py - - Vector 30 Occ=2.000000D+00 E=-3.979118D-01 Symmetry=b3g - MO Center= -1.4D-15, -1.1D-14, 1.7D-15, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.236190 1 C pz 24 0.236190 2 C pz - 132 -0.236190 8 C pz 150 -0.236190 9 C pz - 42 0.156014 3 C pz 96 0.156014 6 C pz - 114 -0.156014 7 C pz 168 -0.156014 10 C pz - 9 0.136263 1 C pz 27 0.136263 2 C pz - - Vector 31 Occ=2.000000D+00 E=-3.931083D-01 Symmetry=ag - MO Center= 1.5D-15, -1.4D-15, -8.3D-19, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 0.280457 4 C px 76 -0.280457 5 C px - 191 0.169781 13 H s 196 0.169781 14 H s - 201 0.169781 15 H s 216 0.169781 18 H s - 4 -0.166685 1 C px 22 0.166685 2 C px - 40 -0.165964 3 C px 94 0.165964 6 C px - - Vector 32 Occ=2.000000D+00 E=-3.493149D-01 Symmetry=b2g - MO Center= -3.3D-15, 3.2D-15, 2.8D-16, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.233255 3 C pz 96 -0.233255 6 C pz - 114 -0.233255 7 C pz 168 0.233255 10 C pz - 60 0.194983 4 C pz 78 -0.194983 5 C pz - 45 0.146910 3 C pz 99 -0.146910 6 C pz - 117 -0.146910 7 C pz 171 0.146910 10 C pz - - Vector 33 Occ=2.000000D+00 E=-3.006856D-01 Symmetry=b1u - MO Center= -1.0D-15, 3.2D-15, 4.6D-17, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.269870 4 C pz 78 0.269870 5 C pz - 6 -0.233666 1 C pz 24 -0.233666 2 C pz - 132 -0.233666 8 C pz 150 -0.233666 9 C pz - 63 0.190840 4 C pz 81 0.190840 5 C pz - 9 -0.160683 1 C pz 27 -0.160683 2 C pz - - Vector 34 Occ=2.000000D+00 E=-2.718190D-01 Symmetry=au - MO Center= 3.1D-15, -3.1D-15, 3.1D-16, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.254658 3 C pz 96 -0.254658 6 C pz - 114 0.254658 7 C pz 168 -0.254658 10 C pz - 45 0.185870 3 C pz 99 -0.185870 6 C pz - 117 0.185870 7 C pz 171 -0.185870 10 C pz - 6 -0.168022 1 C pz 24 0.168022 2 C pz - - Vector 35 Occ=0.000000D+00 E=-2.024882D-02 Symmetry=b3g - MO Center= -1.0D-15, -5.4D-16, 2.0D-16, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.284256 3 C pz 99 0.284256 6 C pz - 117 -0.284256 7 C pz 171 -0.284256 10 C pz - 42 0.256955 3 C pz 96 0.256955 6 C pz - 114 -0.256955 7 C pz 168 -0.256955 10 C pz - 54 0.251847 3 C pz 108 0.251847 6 C pz - - Vector 36 Occ=0.000000D+00 E= 7.288374D-03 Symmetry=b2g - MO Center= 4.8D-16, 6.7D-15, 4.6D-16, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.399890 4 C pz 90 -0.399890 5 C pz - 18 0.372184 1 C pz 36 -0.372184 2 C pz - 144 0.372184 8 C pz 162 -0.372184 9 C pz - 63 0.340782 4 C pz 81 -0.340782 5 C pz - 9 0.281722 1 C pz 27 -0.281722 2 C pz - - Vector 37 Occ=0.000000D+00 E= 1.939740D-02 Symmetry=ag - MO Center= 4.2D-12, 6.9D-12, 2.9D-15, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 8.482460 4 C s 87 8.482460 5 C s - 51 -5.145517 3 C s 105 -5.145517 6 C s - 123 -5.145517 7 C s 177 -5.145517 10 C s - 70 -2.880332 4 C px 88 2.880332 5 C px - 53 -1.302401 3 C py 107 -1.302401 6 C py - - Vector 38 Occ=0.000000D+00 E= 2.527993D-02 Symmetry=b2u - MO Center= -4.1D-12, -3.3D-12, 2.1D-15, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.187678 1 C s 33 6.187678 2 C s - 141 -6.187678 8 C s 159 -6.187678 9 C s - 51 -4.501611 3 C s 105 -4.501611 6 C s - 123 4.501611 7 C s 177 4.501611 10 C s - 53 2.930372 3 C py 107 2.930372 6 C py - - Vector 39 Occ=0.000000D+00 E= 2.622894D-02 Symmetry=b3u - MO Center= -2.5D-12, -2.3D-12, 1.5D-15, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 5.769283 4 C px 88 5.769283 5 C px - 51 3.785875 3 C s 105 -3.785875 6 C s - 123 -3.785875 7 C s 177 3.785875 10 C s - 15 -3.622368 1 C s 33 3.622368 2 C s - 141 -3.622368 8 C s 159 3.622368 9 C s - - Vector 40 Occ=0.000000D+00 E= 3.733737D-02 Symmetry=b1u - MO Center= -2.0D-14, -3.1D-15, 4.2D-15, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 0.742162 3 C pz 108 0.742162 6 C pz - 126 0.742162 7 C pz 180 0.742162 10 C pz - 72 -0.658322 4 C pz 90 -0.658322 5 C pz - 63 -0.252708 4 C pz 81 -0.252708 5 C pz - 18 -0.245873 1 C pz 36 -0.245873 2 C pz - - Vector 41 Occ=0.000000D+00 E= 4.674592D-02 Symmetry=b1g - MO Center= 3.5D-12, 2.3D-12, -1.7D-16, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 9.819507 4 C py 89 -9.819507 5 C py - 15 -6.224587 1 C s 33 6.224587 2 C s - 141 6.224587 8 C s 159 -6.224587 9 C s - 53 4.884727 3 C py 107 -4.884727 6 C py - 125 -4.884727 7 C py 179 4.884727 10 C py - - Vector 42 Occ=0.000000D+00 E= 4.728838D-02 Symmetry=ag - MO Center= -7.9D-13, -3.7D-13, 1.8D-14, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 11.579444 3 C s 105 11.579444 6 C s - 123 11.579444 7 C s 177 11.579444 10 C s - 69 -9.671368 4 C s 87 -9.671368 5 C s - 15 -6.770477 1 C s 33 -6.770477 2 C s - 141 -6.770477 8 C s 159 -6.770477 9 C s - - Vector 43 Occ=0.000000D+00 E= 6.677712D-02 Symmetry=ag - MO Center= 5.3D-13, -1.5D-12, -5.7D-14, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 14.417781 4 C s 87 14.417781 5 C s - 51 -7.619557 3 C s 105 -7.619557 6 C s - 123 -7.619557 7 C s 177 -7.619557 10 C s - 70 -3.050808 4 C px 88 3.050808 5 C px - 53 -1.918471 3 C py 107 -1.918471 6 C py - - Vector 44 Occ=0.000000D+00 E= 7.808087D-02 Symmetry=b3u - MO Center= -1.1D-12, -1.6D-13, -1.4D-15, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 15.140960 1 C s 33 -15.140960 2 C s - 141 15.140960 8 C s 159 -15.140960 9 C s - 69 11.567437 4 C s 87 -11.567437 5 C s - 70 10.285423 4 C px 88 10.285423 5 C px - 51 5.286628 3 C s 105 -5.286628 6 C s - - Vector 45 Occ=0.000000D+00 E= 7.839224D-02 Symmetry=b2u - MO Center= -1.1D-11, 4.4D-13, -1.5D-14, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 17.349744 3 C s 105 17.349744 6 C s - 123 -17.349744 7 C s 177 -17.349744 10 C s - 15 -7.814680 1 C s 33 -7.814680 2 C s - 141 7.814680 8 C s 159 7.814680 9 C s - 71 6.463935 4 C py 89 6.463935 5 C py - - Vector 46 Occ=0.000000D+00 E= 8.242529D-02 Symmetry=b1u - MO Center= -8.4D-14, 8.9D-14, 2.9D-14, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.305344 1 C pz 36 0.305344 2 C pz - 144 0.305344 8 C pz 162 0.305344 9 C pz - 54 0.296583 3 C pz 108 0.296583 6 C pz - 126 0.296583 7 C pz 180 0.296583 10 C pz - 45 -0.251063 3 C pz 99 -0.251063 6 C pz - - Vector 47 Occ=0.000000D+00 E= 9.121377D-02 Symmetry=b2g - MO Center= 7.1D-14, -7.1D-15, 3.6D-15, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 4.143847 4 C pz 90 -4.143847 5 C pz - 54 -2.316923 3 C pz 108 2.316923 6 C pz - 126 2.316923 7 C pz 180 -2.316923 10 C pz - 18 -0.963945 1 C pz 36 0.963945 2 C pz - 144 -0.963945 8 C pz 162 0.963945 9 C pz - - Vector 48 Occ=0.000000D+00 E= 1.026083D-01 Symmetry=b2u - MO Center= -2.2D-12, 2.1D-12, 5.3D-14, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.128398 1 C s 33 7.128398 2 C s - 141 -7.128398 8 C s 159 -7.128398 9 C s - 71 4.363309 4 C py 89 4.363309 5 C py - 53 2.648783 3 C py 107 2.648783 6 C py - 125 2.648783 7 C py 179 2.648783 10 C py - - Vector 49 Occ=0.000000D+00 E= 1.061872D-01 Symmetry=b3g - MO Center= 1.5D-15, -9.1D-14, -4.4D-14, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.624001 1 C pz 36 0.624001 2 C pz - 144 -0.624001 8 C pz 162 -0.624001 9 C pz - 9 -0.242851 1 C pz 27 -0.242851 2 C pz - 135 0.242851 8 C pz 153 0.242851 9 C pz - 54 -0.161380 3 C pz 108 -0.161380 6 C pz - - Vector 50 Occ=0.000000D+00 E= 1.138701D-01 Symmetry=au - MO Center= -6.5D-15, -2.3D-14, 6.8D-16, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.717329 1 C pz 36 -1.717329 2 C pz - 144 -1.717329 8 C pz 162 1.717329 9 C pz - 54 0.702049 3 C pz 108 -0.702049 6 C pz - 126 0.702049 7 C pz 180 -0.702049 10 C pz - 45 0.257313 3 C pz 99 -0.257313 6 C pz - - Vector 51 Occ=0.000000D+00 E= 1.198138D-01 Symmetry=b1g - MO Center= 1.1D-11, 1.8D-12, 2.5D-15, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -10.277366 3 C py 107 10.277366 6 C py - 125 10.277366 7 C py 179 -10.277366 10 C py - 16 9.424404 1 C px 34 9.424404 2 C px - 142 -9.424404 8 C px 160 -9.424404 9 C px - 51 5.659358 3 C s 105 -5.659358 6 C s - - Vector 52 Occ=0.000000D+00 E= 1.292186D-01 Symmetry=b3u - MO Center= 7.2D-13, -1.7D-13, -3.5D-15, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 7.098765 3 C s 105 -7.098765 6 C s - 123 -7.098765 7 C s 177 7.098765 10 C s - 15 -3.708687 1 C s 33 3.708687 2 C s - 141 -3.708687 8 C s 159 3.708687 9 C s - 69 3.685139 4 C s 87 -3.685139 5 C s - - Vector 53 Occ=0.000000D+00 E= 1.339388D-01 Symmetry=ag - MO Center= -3.9D-13, -7.5D-12, 3.7D-20, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 8.966781 4 C s 87 8.966781 5 C s - 51 -6.655092 3 C s 105 -6.655092 6 C s - 123 -6.655092 7 C s 177 -6.655092 10 C s - 52 -2.434540 3 C px 106 2.434540 6 C px - 124 2.434540 7 C px 178 -2.434540 10 C px - - Vector 54 Occ=0.000000D+00 E= 1.514810D-01 Symmetry=b1u - MO Center= 5.9D-15, 9.6D-16, 6.8D-16, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.774675 1 C pz 36 0.774675 2 C pz - 144 0.774675 8 C pz 162 0.774675 9 C pz - 54 -0.597762 3 C pz 108 -0.597762 6 C pz - 126 -0.597762 7 C pz 180 -0.597762 10 C pz - 45 0.300765 3 C pz 99 0.300765 6 C pz - - Vector 55 Occ=0.000000D+00 E= 1.536835D-01 Symmetry=au - MO Center= 4.6D-15, 9.5D-15, -2.6D-15, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 0.761661 3 C pz 108 -0.761661 6 C pz - 126 0.761661 7 C pz 180 -0.761661 10 C pz - 18 -0.444440 1 C pz 36 0.444440 2 C pz - 144 0.444440 8 C pz 162 -0.444440 9 C pz - 9 0.438826 1 C pz 27 -0.438826 2 C pz - - Vector 56 Occ=0.000000D+00 E= 1.604049D-01 Symmetry=ag - MO Center= 2.9D-13, -2.9D-12, 1.8D-15, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 21.648895 3 C s 105 21.648895 6 C s - 123 21.648895 7 C s 177 21.648895 10 C s - 15 -16.216953 1 C s 33 -16.216953 2 C s - 141 -16.216953 8 C s 159 -16.216953 9 C s - 69 -11.226416 4 C s 87 -11.226416 5 C s - - Vector 57 Occ=0.000000D+00 E= 1.608673D-01 Symmetry=b1g - MO Center= 2.4D-12, 1.1D-13, 1.7D-15, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 19.539944 4 C py 89 -19.539944 5 C py - 15 -15.284703 1 C s 33 15.284703 2 C s - 141 15.284703 8 C s 159 -15.284703 9 C s - 51 13.213415 3 C s 105 -13.213415 6 C s - 123 13.213415 7 C s 177 -13.213415 10 C s - - Vector 58 Occ=0.000000D+00 E= 1.687802D-01 Symmetry=b2g - MO Center= -1.8D-16, 9.8D-15, -3.2D-16, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 3.069679 1 C pz 36 -3.069679 2 C pz - 144 3.069679 8 C pz 162 -3.069679 9 C pz - 72 -2.567273 4 C pz 90 2.567273 5 C pz - 54 1.955996 3 C pz 108 -1.955996 6 C pz - 126 -1.955996 7 C pz 180 1.955996 10 C pz - - Vector 59 Occ=0.000000D+00 E= 1.734104D-01 Symmetry=b1u - MO Center= 1.7D-14, -5.6D-15, -2.1D-15, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 2.513609 4 C pz 90 2.513609 5 C pz - 54 -1.720342 3 C pz 108 -1.720342 6 C pz - 126 -1.720342 7 C pz 180 -1.720342 10 C pz - 63 -0.475506 4 C pz 81 -0.475506 5 C pz - 18 0.434934 1 C pz 36 0.434934 2 C pz - - Vector 60 Occ=0.000000D+00 E= 1.746220D-01 Symmetry=b3u - MO Center= -5.0D-13, 3.2D-13, -4.6D-16, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 8.576875 1 C s 33 -8.576875 2 C s - 141 8.576875 8 C s 159 -8.576875 9 C s - 70 -7.722420 4 C px 88 -7.722420 5 C px - 69 6.880715 4 C s 87 -6.880715 5 C s - 53 -6.676364 3 C py 107 6.676364 6 C py - - Vector 61 Occ=0.000000D+00 E= 1.801198D-01 Symmetry=ag - MO Center= -4.8D-13, 5.9D-12, 3.6D-15, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 36.714091 4 C s 87 36.714091 5 C s - 51 -28.816508 3 C s 105 -28.816508 6 C s - 123 -28.816508 7 C s 177 -28.816508 10 C s - 15 9.957279 1 C s 33 9.957279 2 C s - 141 9.957279 8 C s 159 9.957279 9 C s - - Vector 62 Occ=0.000000D+00 E= 1.809058D-01 Symmetry=b2u - MO Center= 1.4D-12, -1.9D-13, -6.9D-17, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 3.122141 1 C px 34 -3.122141 2 C px - 142 -3.122141 8 C px 160 3.122141 9 C px - 52 3.060891 3 C px 106 -3.060891 6 C px - 124 3.060891 7 C px 178 -3.060891 10 C px - 71 2.702684 4 C py 89 2.702684 5 C py - - Vector 63 Occ=0.000000D+00 E= 1.921075D-01 Symmetry=b3g - MO Center= -3.2D-15, 9.2D-15, 2.2D-15, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 2.119744 3 C pz 108 2.119744 6 C pz - 126 -2.119744 7 C pz 180 -2.119744 10 C pz - 18 -1.146696 1 C pz 36 -1.146696 2 C pz - 144 1.146696 8 C pz 162 1.146696 9 C pz - 45 -0.367025 3 C pz 99 -0.367025 6 C pz - - Vector 64 Occ=0.000000D+00 E= 1.960966D-01 Symmetry=b2u - MO Center= 8.3D-12, -5.5D-12, 8.9D-17, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 41.021960 3 C s 105 41.021960 6 C s - 123 -41.021960 7 C s 177 -41.021960 10 C s - 15 -26.917931 1 C s 33 -26.917931 2 C s - 141 26.917931 8 C s 159 26.917931 9 C s - 52 10.785766 3 C px 106 -10.785766 6 C px - - Vector 65 Occ=0.000000D+00 E= 1.962613D-01 Symmetry=b3u - MO Center= -1.8D-12, 7.6D-13, 2.2D-16, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 45.578711 1 C s 33 -45.578711 2 C s - 141 45.578711 8 C s 159 -45.578711 9 C s - 69 35.345414 4 C s 87 -35.345414 5 C s - 17 10.044512 1 C py 35 -10.044512 2 C py - 143 -10.044512 8 C py 161 10.044512 9 C py - - Vector 66 Occ=0.000000D+00 E= 2.188905D-01 Symmetry=b2u - MO Center= 7.2D-13, 8.9D-14, -1.2D-16, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 17.216001 3 C s 105 17.216001 6 C s - 123 -17.216001 7 C s 177 -17.216001 10 C s - 71 5.699551 4 C py 89 5.699551 5 C py - 53 4.394491 3 C py 107 4.394491 6 C py - 125 4.394491 7 C py 179 4.394491 10 C py - - Vector 67 Occ=0.000000D+00 E= 2.233260D-01 Symmetry=b3u - MO Center= -2.9D-12, -1.4D-12, -8.7D-17, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 22.615440 1 C s 33 -22.615440 2 C s - 141 22.615440 8 C s 159 -22.615440 9 C s - 69 21.983202 4 C s 87 -21.983202 5 C s - 70 15.017658 4 C px 88 15.017658 5 C px - 51 12.290716 3 C s 105 -12.290716 6 C s - - Vector 68 Occ=0.000000D+00 E= 2.250122D-01 Symmetry=b1g - MO Center= -6.5D-12, -9.6D-13, 5.9D-17, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 29.678945 4 C py 89 -29.678945 5 C py - 16 -24.577758 1 C px 34 -24.577758 2 C px - 142 24.577758 8 C px 160 24.577758 9 C px - 53 22.283831 3 C py 107 -22.283831 6 C py - 125 -22.283831 7 C py 179 22.283831 10 C py - - Vector 69 Occ=0.000000D+00 E= 2.262408D-01 Symmetry=ag - MO Center= 7.3D-13, 1.2D-11, -1.2D-16, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 19.886513 4 C s 87 19.886513 5 C s - 51 -6.995744 3 C s 105 -6.995744 6 C s - 123 -6.995744 7 C s 177 -6.995744 10 C s - 53 -4.405176 3 C py 107 -4.405176 6 C py - 125 4.405176 7 C py 179 4.405176 10 C py - - Vector 70 Occ=0.000000D+00 E= 2.327261D-01 Symmetry=ag - MO Center= -5.8D-13, 1.4D-12, -1.0D-15, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 19.764534 4 C s 87 19.764534 5 C s - 51 -16.371069 3 C s 105 -16.371069 6 C s - 123 -16.371069 7 C s 177 -16.371069 10 C s - 15 6.528326 1 C s 33 6.528326 2 C s - 141 6.528326 8 C s 159 6.528326 9 C s - - Vector 71 Occ=0.000000D+00 E= 2.372455D-01 Symmetry=au - MO Center= -4.2D-15, -5.4D-14, 2.7D-15, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 4.185969 1 C pz 36 -4.185969 2 C pz - 144 -4.185969 8 C pz 162 4.185969 9 C pz - 54 3.678019 3 C pz 108 -3.678019 6 C pz - 126 3.678019 7 C pz 180 -3.678019 10 C pz - 45 -0.399836 3 C pz 99 0.399836 6 C pz - - Vector 72 Occ=0.000000D+00 E= 2.503385D-01 Symmetry=b2g - MO Center= -3.9D-14, 3.6D-14, -8.8D-17, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 11.993431 4 C pz 90 -11.993431 5 C pz - 54 -4.167399 3 C pz 108 4.167399 6 C pz - 126 4.167399 7 C pz 180 -4.167399 10 C pz - 18 -1.818009 1 C pz 36 1.818009 2 C pz - 144 -1.818009 8 C pz 162 1.818009 9 C pz - - Vector 73 Occ=0.000000D+00 E= 2.591050D-01 Symmetry=b2u - MO Center= 2.2D-13, -1.0D-13, 7.5D-16, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 13.891620 3 C s 105 13.891620 6 C s - 123 -13.891620 7 C s 177 -13.891620 10 C s - 71 10.804885 4 C py 89 10.804885 5 C py - 53 5.085227 3 C py 107 5.085227 6 C py - 125 5.085227 7 C py 179 5.085227 10 C py - - Vector 74 Occ=0.000000D+00 E= 2.614057D-01 Symmetry=b1g - MO Center= -2.8D-12, 2.4D-12, 2.8D-16, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 36.882551 4 C py 89 -36.882551 5 C py - 53 22.027318 3 C py 107 -22.027318 6 C py - 125 -22.027318 7 C py 179 22.027318 10 C py - 16 -17.306439 1 C px 34 -17.306439 2 C px - 142 17.306439 8 C px 160 17.306439 9 C px - - Vector 75 Occ=0.000000D+00 E= 2.619208D-01 Symmetry=b2g - MO Center= 7.8D-15, 3.4D-14, -2.1D-16, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 2.364958 4 C pz 90 -2.364958 5 C pz - 18 -1.503850 1 C pz 36 1.503850 2 C pz - 144 -1.503850 8 C pz 162 1.503850 9 C pz - 54 -1.493393 3 C pz 108 1.493393 6 C pz - 126 1.493393 7 C pz 180 -1.493393 10 C pz - - Vector 76 Occ=0.000000D+00 E= 2.748592D-01 Symmetry=b3u - MO Center= 2.5D-12, 2.5D-12, -3.4D-16, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 34.993727 4 C px 88 34.993727 5 C px - 16 -23.577312 1 C px 34 -23.577312 2 C px - 142 -23.577312 8 C px 160 -23.577312 9 C px - 53 22.948975 3 C py 107 -22.948975 6 C py - 125 22.948975 7 C py 179 -22.948975 10 C py - - Vector 77 Occ=0.000000D+00 E= 2.776758D-01 Symmetry=ag - MO Center= 3.5D-13, -8.0D-12, 4.5D-16, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 36.995523 4 C s 87 36.995523 5 C s - 51 -16.863288 3 C s 105 -16.863288 6 C s - 123 -16.863288 7 C s 177 -16.863288 10 C s - 70 -8.449162 4 C px 88 8.449162 5 C px - 53 -5.803653 3 C py 107 -5.803653 6 C py - - Vector 78 Occ=0.000000D+00 E= 2.904286D-01 Symmetry=b2u - MO Center= -2.2D-11, 4.8D-13, 1.0D-15, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 5.940651 4 C py 89 5.940651 5 C py - 53 -4.556899 3 C py 107 -4.556899 6 C py - 125 -4.556899 7 C py 179 -4.556899 10 C py - 16 -2.572383 1 C px 34 2.572383 2 C px - 142 2.572383 8 C px 160 -2.572383 9 C px - - Vector 79 Occ=0.000000D+00 E= 3.019452D-01 Symmetry=b3u - MO Center= 3.2D-12, 4.2D-12, 1.5D-16, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 86.666766 4 C px 88 86.666766 5 C px - 53 47.677990 3 C py 107 -47.677990 6 C py - 125 47.677990 7 C py 179 -47.677990 10 C py - 16 -39.494814 1 C px 34 -39.494814 2 C px - 142 -39.494814 8 C px 160 -39.494814 9 C px - - Vector 80 Occ=0.000000D+00 E= 3.086592D-01 Symmetry=b1g - MO Center= 3.1D-11, -8.1D-12, -2.8D-16, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 33.660183 3 C py 107 -33.660183 6 C py - 125 -33.660183 7 C py 179 33.660183 10 C py - 71 33.215687 4 C py 89 -33.215687 5 C py - 16 -28.436745 1 C px 34 -28.436745 2 C px - 142 28.436745 8 C px 160 28.436745 9 C px - - Vector 81 Occ=0.000000D+00 E= 3.239796D-01 Symmetry=b2u - MO Center= -1.5D-12, 7.3D-13, 2.5D-16, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 29.023086 3 C s 105 29.023086 6 C s - 123 -29.023086 7 C s 177 -29.023086 10 C s - 15 -17.366701 1 C s 33 -17.366701 2 C s - 141 17.366701 8 C s 159 17.366701 9 C s - 52 9.010638 3 C px 106 -9.010638 6 C px - - Vector 82 Occ=0.000000D+00 E= 3.330159D-01 Symmetry=b1g - MO Center= -1.4D-12, 1.8D-12, -8.5D-16, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 18.348062 4 C py 89 -18.348062 5 C py - 51 13.782581 3 C s 105 -13.782581 6 C s - 123 13.782581 7 C s 177 -13.782581 10 C s - 15 -13.193633 1 C s 33 13.193633 2 C s - 141 13.193633 8 C s 159 -13.193633 9 C s - - Vector 83 Occ=0.000000D+00 E= 3.371399D-01 Symmetry=b3u - MO Center= -1.6D-11, -1.4D-11, -1.8D-16, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 6.347123 4 C s 87 -6.347123 5 C s - 15 4.537998 1 C s 33 -4.537998 2 C s - 141 4.537998 8 C s 159 -4.537998 9 C s - 17 3.736717 1 C py 35 -3.736717 2 C py - 143 -3.736717 8 C py 161 3.736717 9 C py - - Vector 84 Occ=0.000000D+00 E= 3.436186D-01 Symmetry=ag - MO Center= 9.3D-13, 3.2D-13, -6.9D-17, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 2.999854 4 C s 87 2.999854 5 C s - 15 -2.352170 1 C s 33 -2.352170 2 C s - 141 -2.352170 8 C s 159 -2.352170 9 C s - 39 -1.794314 3 C s 93 -1.794314 6 C s - 111 -1.794314 7 C s 165 -1.794314 10 C s - - Vector 85 Occ=0.000000D+00 E= 3.538873D-01 Symmetry=b1g - MO Center= -6.0D-13, 4.0D-11, -4.1D-15, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 53.427028 3 C py 107 -53.427028 6 C py - 125 -53.427028 7 C py 179 53.427028 10 C py - 16 -42.027357 1 C px 34 -42.027357 2 C px - 71 41.985152 4 C py 89 -41.985152 5 C py - 142 42.027357 8 C px 160 42.027357 9 C px - - Vector 86 Occ=0.000000D+00 E= 3.607398D-01 Symmetry=b3u - MO Center= -2.6D-10, -1.1D-11, -1.4D-16, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 26.240096 4 C s 87 -26.240096 5 C s - 15 25.358561 1 C s 33 -25.358561 2 C s - 141 25.358561 8 C s 159 -25.358561 9 C s - 51 11.288047 3 C s 105 -11.288047 6 C s - 123 -11.288047 7 C s 177 11.288047 10 C s - - Vector 87 Occ=0.000000D+00 E= 3.666101D-01 Symmetry=ag - MO Center= 2.7D-10, 1.9D-12, 1.2D-17, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 34.402705 3 C s 105 34.402705 6 C s - 123 34.402705 7 C s 177 34.402705 10 C s - 69 -33.831711 4 C s 87 -33.831711 5 C s - 15 -17.559776 1 C s 33 -17.559776 2 C s - 141 -17.559776 8 C s 159 -17.559776 9 C s - - Vector 88 Occ=0.000000D+00 E= 3.894600D-01 Symmetry=b1g - MO Center= 2.6D-12, -6.0D-13, -5.1D-16, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 17.233542 3 C py 107 -17.233542 6 C py - 125 -17.233542 7 C py 179 17.233542 10 C py - 16 -9.872921 1 C px 34 -9.872921 2 C px - 142 9.872921 8 C px 160 9.872921 9 C px - 71 6.155532 4 C py 89 -6.155532 5 C py - - Vector 89 Occ=0.000000D+00 E= 3.896367D-01 Symmetry=b3u - MO Center= -1.5D-12, -1.6D-11, 1.6D-16, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 39.817908 1 C s 33 -39.817908 2 C s - 141 39.817908 8 C s 159 -39.817908 9 C s - 69 27.783134 4 C s 87 -27.783134 5 C s - 70 18.920815 4 C px 88 18.920815 5 C px - 16 -15.303328 1 C px 34 -15.303328 2 C px - - Vector 90 Occ=0.000000D+00 E= 4.033894D-01 Symmetry=ag - MO Center= 1.0D-12, 1.5D-11, 2.3D-17, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 14.963368 4 C s 87 14.963368 5 C s - 51 -5.827174 3 C s 105 -5.827174 6 C s - 123 -5.827174 7 C s 177 -5.827174 10 C s - 57 -5.231313 4 C s 75 -5.231313 5 C s - 44 2.415036 3 C py 98 2.415036 6 C py - - Vector 91 Occ=0.000000D+00 E= 4.145291D-01 Symmetry=b2u - MO Center= -3.8D-12, -1.5D-11, -2.6D-16, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 27.883500 3 C s 105 27.883500 6 C s - 123 -27.883500 7 C s 177 -27.883500 10 C s - 15 -17.951224 1 C s 33 -17.951224 2 C s - 141 17.951224 8 C s 159 17.951224 9 C s - 52 8.002111 3 C px 106 -8.002111 6 C px - - Vector 92 Occ=0.000000D+00 E= 4.419479D-01 Symmetry=b2u - MO Center= -1.6D-12, 1.1D-13, 3.6D-17, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 6.020156 3 C s 105 6.020156 6 C s - 123 -6.020156 7 C s 177 -6.020156 10 C s - 52 4.199405 3 C px 106 -4.199405 6 C px - 124 4.199405 7 C px 178 -4.199405 10 C px - 71 3.669362 4 C py 89 3.669362 5 C py - - Vector 93 Occ=0.000000D+00 E= 5.456792D-01 Symmetry=b3u - MO Center= -2.1D-13, 4.1D-12, 2.2D-16, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 9.985595 1 C s 33 -9.985595 2 C s - 141 9.985595 8 C s 159 -9.985595 9 C s - 69 9.448689 4 C s 87 -9.448689 5 C s - 57 -7.050826 4 C s 75 7.050826 5 C s - 3 4.454570 1 C s 21 -4.454570 2 C s - - Vector 94 Occ=0.000000D+00 E= 5.639267D-01 Symmetry=b1g - MO Center= -3.2D-13, -3.7D-12, 1.9D-16, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 5.663470 3 C s 93 -5.663470 6 C s - 111 5.663470 7 C s 165 -5.663470 10 C s - 3 3.793868 1 C s 21 -3.793868 2 C s - 129 -3.793868 8 C s 147 3.793868 9 C s - 71 3.032071 4 C py 89 -3.032071 5 C py - - Vector 95 Occ=0.000000D+00 E= 5.694919D-01 Symmetry=ag - MO Center= -3.1D-14, -2.0D-13, 5.3D-17, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 2.043757 4 C px 88 -2.043757 5 C px - 57 -1.547722 4 C s 75 -1.547722 5 C s - 44 0.803721 3 C py 98 0.803721 6 C py - 116 -0.803721 7 C py 170 -0.803721 10 C py - 39 0.758867 3 C s 93 0.758867 6 C s - - Vector 96 Occ=0.000000D+00 E= 5.953613D-01 Symmetry=b2u - MO Center= 3.6D-13, -1.9D-12, 4.7D-16, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 6.917316 3 C s 105 6.917316 6 C s - 123 -6.917316 7 C s 177 -6.917316 10 C s - 15 -3.068482 1 C s 33 -3.068482 2 C s - 141 3.068482 8 C s 159 3.068482 9 C s - 52 2.124088 3 C px 106 -2.124088 6 C px - - Vector 97 Occ=0.000000D+00 E= 6.047440D-01 Symmetry=b3u - MO Center= 4.5D-13, 1.9D-12, -1.6D-17, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 17.606341 4 C px 88 17.606341 5 C px - 53 12.089563 3 C py 107 -12.089563 6 C py - 125 12.089563 7 C py 179 -12.089563 10 C py - 69 -9.059248 4 C s 87 9.059248 5 C s - 16 -8.674578 1 C px 34 -8.674578 2 C px - - Vector 98 Occ=0.000000D+00 E= 6.190191D-01 Symmetry=b1g - MO Center= -2.8D-12, -3.2D-12, 1.9D-16, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 18.202599 3 C py 107 -18.202599 6 C py - 125 -18.202599 7 C py 179 18.202599 10 C py - 16 -13.897593 1 C px 34 -13.897593 2 C px - 142 13.897593 8 C px 160 13.897593 9 C px - 39 -8.360546 3 C s 93 8.360546 6 C s - - Vector 99 Occ=0.000000D+00 E= 6.327999D-01 Symmetry=ag - MO Center= -1.9D-13, 3.6D-15, -5.2D-17, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 9.637115 4 C s 87 9.637115 5 C s - 51 -5.626517 3 C s 105 -5.626517 6 C s - 123 -5.626517 7 C s 177 -5.626517 10 C s - 52 -1.909342 3 C px 106 1.909342 6 C px - 124 1.909342 7 C px 178 -1.909342 10 C px - - Vector 100 Occ=0.000000D+00 E= 6.813407D-01 Symmetry=b1u - MO Center= -2.0D-14, -8.4D-14, -1.3D-17, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.414305 3 C pz 99 0.414305 6 C pz - 117 0.414305 7 C pz 171 0.414305 10 C pz - 42 -0.357897 3 C pz 96 -0.357897 6 C pz - 114 -0.357897 7 C pz 168 -0.357897 10 C pz - 60 -0.332421 4 C pz 78 -0.332421 5 C pz - - Vector 101 Occ=0.000000D+00 E= 6.990290D-01 Symmetry=b3u - MO Center= -1.2D-13, 3.6D-12, -4.7D-17, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 19.376238 4 C px 88 19.376238 5 C px - 16 -12.020284 1 C px 34 -12.020284 2 C px - 142 -12.020284 8 C px 160 -12.020284 9 C px - 15 11.112577 1 C s 33 -11.112577 2 C s - 141 11.112577 8 C s 159 -11.112577 9 C s - - Vector 102 Occ=0.000000D+00 E= 6.997955D-01 Symmetry=b3g - MO Center= 1.3D-16, 8.3D-14, -4.0D-16, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.502953 1 C pz 27 0.502953 2 C pz - 135 -0.502953 8 C pz 153 -0.502953 9 C pz - 6 -0.443264 1 C pz 24 -0.443264 2 C pz - 132 0.443264 8 C pz 150 0.443264 9 C pz - 45 0.351844 3 C pz 99 0.351844 6 C pz - - Vector 103 Occ=0.000000D+00 E= 7.306834D-01 Symmetry=ag - MO Center= -1.1D-12, 1.3D-13, -3.2D-16, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 16.823614 4 C s 87 16.823614 5 C s - 51 -7.041985 3 C s 105 -7.041985 6 C s - 123 -7.041985 7 C s 177 -7.041985 10 C s - 53 -3.636861 3 C py 107 -3.636861 6 C py - 125 3.636861 7 C py 179 3.636861 10 C py - - Vector 104 Occ=0.000000D+00 E= 7.321016D-01 Symmetry=b2g - MO Center= 1.9D-14, -6.8D-16, 1.5D-16, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 1.581077 4 C pz 90 -1.581077 5 C pz - 45 -0.967416 3 C pz 99 0.967416 6 C pz - 117 0.967416 7 C pz 171 -0.967416 10 C pz - 42 0.504375 3 C pz 63 0.502080 4 C pz - 81 -0.502080 5 C pz 96 -0.504375 6 C pz - - Vector 105 Occ=0.000000D+00 E= 7.343585D-01 Symmetry=b1u - MO Center= -1.2D-14, -2.5D-14, 3.3D-16, r^2= 9.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.810252 3 C pz 99 0.810252 6 C pz - 117 0.810252 7 C pz 171 0.810252 10 C pz - 9 -0.689466 1 C pz 27 -0.689466 2 C pz - 135 -0.689466 8 C pz 153 -0.689466 9 C pz - 54 -0.665205 3 C pz 108 -0.665205 6 C pz - - Vector 106 Occ=0.000000D+00 E= 7.551743D-01 Symmetry=au - MO Center= 5.9D-15, 9.2D-14, -1.1D-15, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.902509 1 C pz 27 -0.902509 2 C pz - 135 -0.902509 8 C pz 153 0.902509 9 C pz - 18 -0.658186 1 C pz 36 0.658186 2 C pz - 144 0.658186 8 C pz 162 -0.658186 9 C pz - 6 -0.454359 1 C pz 24 0.454359 2 C pz - - Vector 107 Occ=0.000000D+00 E= 7.607949D-01 Symmetry=b2u - MO Center= -2.1D-13, -9.8D-11, 2.8D-16, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 22.625066 3 C s 105 22.625066 6 C s - 123 -22.625066 7 C s 177 -22.625066 10 C s - 15 -12.522876 1 C s 33 -12.522876 2 C s - 141 12.522876 8 C s 159 12.522876 9 C s - 71 7.790315 4 C py 89 7.790315 5 C py - - Vector 108 Occ=0.000000D+00 E= 7.711205D-01 Symmetry=ag - MO Center= -1.8D-11, 8.0D-11, -8.1D-18, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 24.801251 4 C s 87 24.801251 5 C s - 51 -20.944084 3 C s 105 -20.944084 6 C s - 123 -20.944084 7 C s 177 -20.944084 10 C s - 15 8.432169 1 C s 33 8.432169 2 C s - 141 8.432169 8 C s 159 8.432169 9 C s - - Vector 109 Occ=0.000000D+00 E= 7.749149D-01 Symmetry=b2g - MO Center= 1.4D-14, -9.0D-14, -1.1D-16, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.268294 1 C pz 27 -1.268294 2 C pz - 135 1.268294 8 C pz 153 -1.268294 9 C pz - 18 -1.215445 1 C pz 36 1.215445 2 C pz - 144 -1.215445 8 C pz 162 1.215445 9 C pz - 72 -0.837082 4 C pz 90 0.837082 5 C pz - - Vector 110 Occ=0.000000D+00 E= 7.919926D-01 Symmetry=b3g - MO Center= -7.1D-15, -7.0D-14, 4.2D-15, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 -1.011240 3 C pz 108 -1.011240 6 C pz - 126 1.011240 7 C pz 180 1.011240 10 C pz - 45 0.931008 3 C pz 99 0.931008 6 C pz - 117 -0.931008 7 C pz 171 -0.931008 10 C pz - 18 0.615626 1 C pz 36 0.615626 2 C pz - - Vector 111 Occ=0.000000D+00 E= 7.931071D-01 Symmetry=b1u - MO Center= -2.7D-15, 9.7D-14, -8.5D-18, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 1.222571 4 C pz 81 1.222571 5 C pz - 72 -1.208362 4 C pz 90 -1.208362 5 C pz - 60 -0.693655 4 C pz 78 -0.693655 5 C pz - 54 0.655218 3 C pz 108 0.655218 6 C pz - 126 0.655218 7 C pz 180 0.655218 10 C pz - - Vector 112 Occ=0.000000D+00 E= 7.977053D-01 Symmetry=b3u - MO Center= -2.7D-13, -5.6D-13, 1.4D-16, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 15.004647 4 C px 88 15.004647 5 C px - 51 8.032179 3 C s 105 -8.032179 6 C s - 123 -8.032179 7 C s 177 8.032179 10 C s - 57 5.739731 4 C s 75 -5.739731 5 C s - 69 5.136302 4 C s 87 -5.136302 5 C s - - Vector 113 Occ=0.000000D+00 E= 8.116410D-01 Symmetry=b2u - MO Center= -3.3D-11, 5.1D-12, 2.3D-18, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.684038 1 C s 33 6.684038 2 C s - 141 -6.684038 8 C s 159 -6.684038 9 C s - 53 5.524201 3 C py 107 5.524201 6 C py - 125 5.524201 7 C py 179 5.524201 10 C py - 71 4.286759 4 C py 89 4.286759 5 C py - - Vector 114 Occ=0.000000D+00 E= 8.142472D-01 Symmetry=b3u - MO Center= 1.7D-11, 3.7D-13, 1.5D-17, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 19.757493 1 C s 33 -19.757493 2 C s - 141 19.757493 8 C s 159 -19.757493 9 C s - 69 17.978834 4 C s 87 -17.978834 5 C s - 70 12.857230 4 C px 88 12.857230 5 C px - 51 9.306561 3 C s 105 -9.306561 6 C s - - Vector 115 Occ=0.000000D+00 E= 8.223878D-01 Symmetry=b1g - MO Center= 2.7D-11, -1.4D-12, -6.5D-17, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 14.393286 4 C py 89 -14.393286 5 C py - 15 -9.756107 1 C s 33 9.756107 2 C s - 141 9.756107 8 C s 159 -9.756107 9 C s - 53 8.550635 3 C py 107 -8.550635 6 C py - 125 -8.550635 7 C py 179 8.550635 10 C py - - Vector 116 Occ=0.000000D+00 E= 8.388525D-01 Symmetry=b1g - MO Center= 5.4D-12, 1.4D-10, -6.3D-15, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 19.339112 4 C py 89 -19.339112 5 C py - 53 10.871070 3 C py 107 -10.871070 6 C py - 125 -10.871070 7 C py 179 10.871070 10 C py - 16 -7.569750 1 C px 34 -7.569750 2 C px - 142 7.569750 8 C px 160 7.569750 9 C px - - Vector 117 Occ=0.000000D+00 E= 8.395987D-01 Symmetry=b3u - MO Center= -5.1D-11, -1.4D-10, 2.8D-15, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.882485 1 C s 33 -6.882485 2 C s - 141 6.882485 8 C s 159 -6.882485 9 C s - 61 2.882131 4 C px 79 2.882131 5 C px - 3 -2.795217 1 C s 21 2.795217 2 C s - 129 -2.795217 8 C s 147 2.795217 9 C s - - Vector 118 Occ=0.000000D+00 E= 8.414254D-01 Symmetry=au - MO Center= -1.1D-15, -1.0D-14, 5.6D-15, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.815658 1 C pz 36 -1.815658 2 C pz - 144 -1.815658 8 C pz 162 1.815658 9 C pz - 54 1.712977 3 C pz 108 -1.712977 6 C pz - 126 1.712977 7 C pz 180 -1.712977 10 C pz - 45 -1.100015 3 C pz 99 1.100015 6 C pz - - Vector 119 Occ=0.000000D+00 E= 8.433198D-01 Symmetry=ag - MO Center= 5.1D-11, 6.4D-12, -2.1D-16, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 6.679318 4 C s 75 6.679318 5 C s - 70 -5.092712 4 C px 88 5.092712 5 C px - 69 4.847791 4 C s 87 4.847791 5 C s - 39 -3.442254 3 C s 93 -3.442254 6 C s - 111 -3.442254 7 C s 165 -3.442254 10 C s - - Vector 120 Occ=0.000000D+00 E= 8.448544D-01 Symmetry=b2u - MO Center= -6.9D-12, -1.6D-12, -4.5D-15, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 5.780759 3 C s 93 5.780759 6 C s - 111 -5.780759 7 C s 165 -5.780759 10 C s - 71 4.196736 4 C py 89 4.196736 5 C py - 3 -4.055533 1 C s 21 -4.055533 2 C s - 129 4.055533 8 C s 147 4.055533 9 C s - - Vector 121 Occ=0.000000D+00 E= 8.587252D-01 Symmetry=ag - MO Center= -1.3D-12, 8.6D-12, -8.6D-19, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 12.065740 4 C s 87 12.065740 5 C s - 15 -3.907068 1 C s 33 -3.907068 2 C s - 141 -3.907068 8 C s 159 -3.907068 9 C s - 3 2.965652 1 C s 21 2.965652 2 C s - 129 2.965652 8 C s 147 2.965652 9 C s - - Vector 122 Occ=0.000000D+00 E= 8.617709D-01 Symmetry=b1g - MO Center= 4.8D-11, 8.4D-13, 7.7D-16, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 16.214054 4 C py 89 -16.214054 5 C py - 53 13.770763 3 C py 107 -13.770763 6 C py - 125 -13.770763 7 C py 179 13.770763 10 C py - 16 -11.348643 1 C px 34 -11.348643 2 C px - 142 11.348643 8 C px 160 11.348643 9 C px - - Vector 123 Occ=0.000000D+00 E= 8.774143D-01 Symmetry=b3u - MO Center= -2.3D-12, -7.6D-12, 8.6D-18, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 5.374592 4 C s 75 -5.374592 5 C s - 15 5.046869 1 C s 33 -5.046869 2 C s - 141 5.046869 8 C s 159 -5.046869 9 C s - 70 4.800730 4 C px 88 4.800730 5 C px - 16 -4.730391 1 C px 34 -4.730391 2 C px - - Vector 124 Occ=0.000000D+00 E= 8.797067D-01 Symmetry=ag - MO Center= 2.8D-12, 8.9D-13, -3.7D-17, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 -21.521008 4 C s 87 -21.521008 5 C s - 51 20.636562 3 C s 105 20.636562 6 C s - 123 20.636562 7 C s 177 20.636562 10 C s - 15 -9.818262 1 C s 33 -9.818262 2 C s - 141 -9.818262 8 C s 159 -9.818262 9 C s - - Vector 125 Occ=0.000000D+00 E= 8.804579D-01 Symmetry=b2g - MO Center= -1.9D-15, 7.5D-15, -3.1D-15, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 5.015753 4 C pz 90 -5.015753 5 C pz - 63 -2.434040 4 C pz 81 2.434040 5 C pz - 54 -1.885330 3 C pz 108 1.885330 6 C pz - 126 1.885330 7 C pz 180 -1.885330 10 C pz - 18 -1.079054 1 C pz 36 1.079054 2 C pz - - Vector 126 Occ=0.000000D+00 E= 8.889118D-01 Symmetry=b1g - MO Center= 9.4D-13, -6.2D-13, -5.0D-16, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 17.934679 4 C py 89 -17.934679 5 C py - 15 -8.874002 1 C s 33 8.874002 2 C s - 141 8.874002 8 C s 159 -8.874002 9 C s - 51 7.534183 3 C s 105 -7.534183 6 C s - 123 7.534183 7 C s 177 -7.534183 10 C s - - Vector 127 Occ=0.000000D+00 E= 8.946149D-01 Symmetry=b2u - MO Center= -6.5D-13, -4.1D-13, 5.1D-17, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 5.716134 1 C s 33 5.716134 2 C s - 141 -5.716134 8 C s 159 -5.716134 9 C s - 71 3.638615 4 C py 89 3.638615 5 C py - 51 -3.053988 3 C s 105 -3.053988 6 C s - 123 3.053988 7 C s 177 3.053988 10 C s - - Vector 128 Occ=0.000000D+00 E= 8.963070D-01 Symmetry=b3u - MO Center= 7.0D-12, -6.5D-12, -3.9D-19, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 23.252606 1 C s 33 -23.252606 2 C s - 141 23.252606 8 C s 159 -23.252606 9 C s - 69 20.412241 4 C s 87 -20.412241 5 C s - 17 9.128845 1 C py 35 -9.128845 2 C py - 143 -9.128845 8 C py 161 9.128845 9 C py - - Vector 129 Occ=0.000000D+00 E= 9.042449D-01 Symmetry=b2u - MO Center= -3.8D-11, 2.1D-13, -3.4D-16, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 25.246952 3 C s 105 25.246952 6 C s - 123 -25.246952 7 C s 177 -25.246952 10 C s - 15 -12.588859 1 C s 33 -12.588859 2 C s - 141 12.588859 8 C s 159 12.588859 9 C s - 71 9.254851 4 C py 89 9.254851 5 C py - - Vector 130 Occ=0.000000D+00 E= 9.085874D-01 Symmetry=ag - MO Center= -7.8D-12, -3.5D-12, 1.5D-16, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 -7.022889 4 C s 87 -7.022889 5 C s - 51 6.924747 3 C s 105 6.924747 6 C s - 123 6.924747 7 C s 177 6.924747 10 C s - 15 -3.544211 1 C s 33 -3.544211 2 C s - 141 -3.544211 8 C s 159 -3.544211 9 C s - - Vector 131 Occ=0.000000D+00 E= 9.133736D-01 Symmetry=b1g - MO Center= 4.5D-12, 1.2D-11, 1.5D-15, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 14.175730 3 C py 107 -14.175730 6 C py - 125 -14.175730 7 C py 179 14.175730 10 C py - 16 -11.195833 1 C px 34 -11.195833 2 C px - 142 11.195833 8 C px 160 11.195833 9 C px - 39 -9.859461 3 C s 93 9.859461 6 C s - - Vector 132 Occ=0.000000D+00 E= 9.384172D-01 Symmetry=b2u - MO Center= -3.1D-12, 3.2D-13, 1.0D-16, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 11.774055 3 C s 105 11.774055 6 C s - 123 -11.774055 7 C s 177 -11.774055 10 C s - 15 -6.421632 1 C s 33 -6.421632 2 C s - 141 6.421632 8 C s 159 6.421632 9 C s - 71 4.100204 4 C py 89 4.100204 5 C py - - Vector 133 Occ=0.000000D+00 E= 9.825290D-01 Symmetry=b3u - MO Center= 1.5D-12, 8.4D-13, 4.4D-17, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 26.308977 4 C px 88 26.308977 5 C px - 16 -12.728890 1 C px 34 -12.728890 2 C px - 142 -12.728890 8 C px 160 -12.728890 9 C px - 53 12.620420 3 C py 107 -12.620420 6 C py - 125 12.620420 7 C py 179 -12.620420 10 C py - - Vector 134 Occ=0.000000D+00 E= 9.888030D-01 Symmetry=b1g - MO Center= -2.5D-12, -1.4D-12, -6.2D-17, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 15.268397 4 C py 89 -15.268397 5 C py - 53 13.253220 3 C py 107 -13.253220 6 C py - 125 -13.253220 7 C py 179 13.253220 10 C py - 16 -11.007407 1 C px 34 -11.007407 2 C px - 142 11.007407 8 C px 160 11.007407 9 C px - - Vector 135 Occ=0.000000D+00 E= 1.091472D+00 Symmetry=b3u - MO Center= -4.1D-13, -2.5D-12, -3.8D-17, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 10.108251 4 C px 88 10.108251 5 C px - 53 7.274462 3 C py 107 -7.274462 6 C py - 125 7.274462 7 C py 179 -7.274462 10 C py - 69 -6.551173 4 C s 87 6.551173 5 C s - 57 5.826684 4 C s 75 -5.826684 5 C s - - Vector 136 Occ=0.000000D+00 E= 1.149273D+00 Symmetry=b2u - MO Center= -9.8D-14, 9.6D-14, 1.5D-17, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 2.845048 3 C s 93 2.845048 6 C s - 111 -2.845048 7 C s 165 -2.845048 10 C s - 71 2.403386 4 C py 89 2.403386 5 C py - 62 2.379726 4 C py 80 2.379726 5 C py - 3 -1.681511 1 C s 21 -1.681511 2 C s - - Vector 137 Occ=0.000000D+00 E= 1.159209D+00 Symmetry=b1g - MO Center= -1.5D-12, 9.5D-13, -1.7D-17, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 6.953996 3 C py 107 -6.953996 6 C py - 125 -6.953996 7 C py 179 6.953996 10 C py - 71 6.430008 4 C py 89 -6.430008 5 C py - 16 -5.792819 1 C px 34 -5.792819 2 C px - 142 5.792819 8 C px 160 5.792819 9 C px - - Vector 138 Occ=0.000000D+00 E= 1.192762D+00 Symmetry=ag - MO Center= 5.8D-13, 1.2D-14, 2.4D-18, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 9.294841 4 C s 75 9.294841 5 C s - 39 -5.199464 3 C s 93 -5.199464 6 C s - 111 -5.199464 7 C s 165 -5.199464 10 C s - 69 4.763832 4 C s 87 4.763832 5 C s - 51 -3.854582 3 C s 105 -3.854582 6 C s - - Vector 139 Occ=0.000000D+00 E= 1.215593D+00 Symmetry=b3g - MO Center= -2.5D-13, 4.3D-13, 7.5D-17, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 195 0.218530 13 H pz 200 0.218530 14 H pz - 205 -0.218530 15 H pz 220 -0.218530 18 H pz - 65 0.195488 4 C d -1 83 0.195488 5 C d -1 - 49 0.193229 3 C d 1 103 -0.193229 6 C d 1 - 121 0.193229 7 C d 1 175 -0.193229 10 C d 1 - - Vector 140 Occ=0.000000D+00 E= 1.260542D+00 Symmetry=b1u - MO Center= -2.4D-13, -2.3D-14, -1.7D-18, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 185 0.254296 11 H pz 190 0.254296 12 H pz - 210 0.254296 16 H pz 215 0.254296 17 H pz - 11 -0.229142 1 C d -1 29 -0.229142 2 C d -1 - 137 0.229142 8 C d -1 155 0.229142 9 C d -1 - 67 0.177745 4 C d 1 85 -0.177745 5 C d 1 - - Vector 141 Occ=0.000000D+00 E= 1.292823D+00 Symmetry=b1u - MO Center= -1.6D-14, 5.0D-13, -3.7D-17, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.308761 4 C d 1 85 -0.308761 5 C d 1 - 13 0.260886 1 C d 1 31 -0.260886 2 C d 1 - 139 0.260886 8 C d 1 157 -0.260886 9 C d 1 - 47 0.184736 3 C d -1 101 0.184736 6 C d -1 - 119 -0.184736 7 C d -1 173 -0.184736 10 C d -1 - - Vector 142 Occ=0.000000D+00 E= 1.292907D+00 Symmetry=au - MO Center= 1.7D-13, 6.0D-13, 2.1D-16, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 195 0.289744 13 H pz 200 -0.289744 14 H pz - 205 0.289744 15 H pz 220 -0.289744 18 H pz - 49 0.232862 3 C d 1 103 0.232862 6 C d 1 - 121 -0.232862 7 C d 1 175 -0.232862 10 C d 1 - 65 0.159824 4 C d -1 83 -0.159824 5 C d -1 - - Vector 143 Occ=0.000000D+00 E= 1.318876D+00 Symmetry=b3g - MO Center= -2.8D-13, -4.4D-13, -2.8D-17, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.279683 4 C d -1 83 0.279683 5 C d -1 - 47 -0.244200 3 C d -1 101 -0.244200 6 C d -1 - 119 -0.244200 7 C d -1 173 -0.244200 10 C d -1 - 11 0.202785 1 C d -1 29 0.202785 2 C d -1 - 137 0.202785 8 C d -1 155 0.202785 9 C d -1 - - Vector 144 Occ=0.000000D+00 E= 1.323568D+00 Symmetry=b2g - MO Center= 1.6D-13, -3.9D-13, -2.8D-17, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.617083 4 C pz 90 -0.617083 5 C pz - 185 -0.241431 11 H pz 190 0.241431 12 H pz - 210 -0.241431 16 H pz 215 0.241431 17 H pz - 54 -0.220177 3 C pz 108 0.220177 6 C pz - 126 0.220177 7 C pz 180 -0.220177 10 C pz - - Vector 145 Occ=0.000000D+00 E= 1.323762D+00 Symmetry=ag - MO Center= -2.3D-14, 5.6D-14, 1.7D-17, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 2.952806 3 C px 97 -2.952806 6 C px - 115 -2.952806 7 C px 169 2.952806 10 C px - 61 -2.504574 4 C px 79 2.504574 5 C px - 51 2.076488 3 C s 105 2.076488 6 C s - 123 2.076488 7 C s 177 2.076488 10 C s - - Vector 146 Occ=0.000000D+00 E= 1.333199D+00 Symmetry=b3g - MO Center= 8.1D-14, -9.0D-14, -4.2D-18, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.271295 1 C d 1 31 -0.271295 2 C d 1 - 139 -0.271295 8 C d 1 157 0.271295 9 C d 1 - 185 -0.217796 11 H pz 190 -0.217796 12 H pz - 210 0.217796 16 H pz 215 0.217796 17 H pz - 195 0.207823 13 H pz 200 0.207823 14 H pz - - Vector 147 Occ=0.000000D+00 E= 1.345301D+00 Symmetry=b2u - MO Center= 1.2D-12, -1.2D-14, 3.7D-17, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 5.855271 3 C s 93 5.855271 6 C s - 111 -5.855271 7 C s 165 -5.855271 10 C s - 62 4.949441 4 C py 80 4.949441 5 C py - 43 4.784961 3 C px 97 -4.784961 6 C px - 115 4.784961 7 C px 169 -4.784961 10 C px - - Vector 148 Occ=0.000000D+00 E= 1.379631D+00 Symmetry=b1u - MO Center= 6.1D-14, -3.6D-13, 3.8D-18, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 195 -0.298212 13 H pz 200 -0.298212 14 H pz - 205 -0.298212 15 H pz 220 -0.298212 18 H pz - 67 0.277146 4 C d 1 85 -0.277146 5 C d 1 - 45 0.169528 3 C pz 99 0.169528 6 C pz - 117 0.169528 7 C pz 171 0.169528 10 C pz - - Vector 149 Occ=0.000000D+00 E= 1.384228D+00 Symmetry=au - MO Center= 2.7D-13, -1.7D-13, -4.0D-16, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.257282 3 C d -1 65 -0.258308 4 C d -1 - 83 0.258308 5 C d -1 101 -0.257282 6 C d -1 - 119 -0.257282 7 C d -1 173 0.257282 10 C d -1 - 185 -0.232483 11 H pz 190 0.232483 12 H pz - 210 0.232483 16 H pz 215 -0.232483 17 H pz - - Vector 150 Occ=0.000000D+00 E= 1.407504D+00 Symmetry=b1g - MO Center= -5.9D-14, 2.2D-11, 3.5D-16, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.702612 3 C py 107 -5.702612 6 C py - 125 -5.702612 7 C py 179 5.702612 10 C py - 62 -5.626181 4 C py 80 5.626181 5 C py - 16 -4.540713 1 C px 34 -4.540713 2 C px - 142 4.540713 8 C px 160 4.540713 9 C px - - Vector 151 Occ=0.000000D+00 E= 1.420374D+00 Symmetry=b3u - MO Center= 6.4D-13, -2.0D-11, 7.7D-17, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 13.025615 4 C px 79 13.025615 5 C px - 15 10.555961 1 C s 33 -10.555961 2 C s - 69 10.557153 4 C s 87 -10.557153 5 C s - 141 10.555961 8 C s 159 -10.555961 9 C s - 39 6.788310 3 C s 93 -6.788310 6 C s - - Vector 152 Occ=0.000000D+00 E= 1.601378D+00 Symmetry=b3u - MO Center= 7.7D-13, -1.4D-12, -3.5D-18, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 23.259170 4 C s 75 -23.259170 5 C s - 3 -12.858112 1 C s 21 12.858112 2 C s - 129 -12.858112 8 C s 147 12.858112 9 C s - 39 -10.129316 3 C s 93 10.129316 6 C s - 111 10.129316 7 C s 165 -10.129316 10 C s - - Vector 153 Occ=0.000000D+00 E= 1.658711D+00 Symmetry=b1g - MO Center= -1.8D-12, 1.0D-12, -1.3D-16, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 18.564108 3 C s 93 -18.564108 6 C s - 111 18.564108 7 C s 165 -18.564108 10 C s - 62 18.108383 4 C py 80 -18.108383 5 C py - 3 14.394037 1 C s 21 -14.394037 2 C s - 129 -14.394037 8 C s 147 14.394037 9 C s - - Vector 154 Occ=0.000000D+00 E= 1.709944D+00 Symmetry=ag - MO Center= 1.8D-14, -3.4D-14, 6.0D-18, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 4.719452 4 C s 87 4.719452 5 C s - 51 -2.476490 3 C s 105 -2.476490 6 C s - 123 -2.476490 7 C s 177 -2.476490 10 C s - 70 -0.664290 4 C px 88 0.664290 5 C px - 52 -0.598809 3 C px 106 0.598809 6 C px - - Vector 155 Occ=0.000000D+00 E= 1.711184D+00 Symmetry=b2g - MO Center= -3.0D-15, -6.0D-14, 3.7D-17, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 1.277229 4 C pz 81 -1.277229 5 C pz - 45 -0.857737 3 C pz 99 0.857737 6 C pz - 117 0.857737 7 C pz 171 -0.857737 10 C pz - 9 -0.711214 1 C pz 27 0.711214 2 C pz - 135 -0.711214 8 C pz 153 0.711214 9 C pz - - Vector 156 Occ=0.000000D+00 E= 1.720525D+00 Symmetry=b2u - MO Center= -6.2D-13, 5.3D-13, 2.1D-17, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 1.212800 3 C s 105 1.212800 6 C s - 123 -1.212800 7 C s 177 -1.212800 10 C s - 44 -0.836578 3 C py 98 -0.836578 6 C py - 116 -0.836578 7 C py 170 -0.836578 10 C py - 15 -0.726332 1 C s 33 -0.726332 2 C s - - Vector 157 Occ=0.000000D+00 E= 1.751764D+00 Symmetry=ag - MO Center= -1.3D-14, -2.5D-13, 2.1D-17, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 1.931785 4 C s 87 1.931785 5 C s - 51 -0.879093 3 C s 105 -0.879093 6 C s - 123 -0.879093 7 C s 177 -0.879093 10 C s - 3 -0.685401 1 C s 21 -0.685401 2 C s - 39 0.686993 3 C s 93 0.686993 6 C s - - Vector 158 Occ=0.000000D+00 E= 1.756331D+00 Symmetry=au - MO Center= 3.9D-14, 3.3D-13, 8.7D-17, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.688392 1 C pz 27 -0.688392 2 C pz - 135 -0.688392 8 C pz 153 0.688392 9 C pz - 18 -0.463949 1 C pz 36 0.463949 2 C pz - 144 0.463949 8 C pz 162 -0.463949 9 C pz - 45 0.447159 3 C pz 99 -0.447159 6 C pz - - Vector 159 Occ=0.000000D+00 E= 1.779985D+00 Symmetry=b1u - MO Center= 1.8D-14, 9.7D-14, 1.4D-18, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.471716 3 C pz 99 0.471716 6 C pz - 117 0.471716 7 C pz 171 0.471716 10 C pz - 63 -0.416064 4 C pz 81 -0.416064 5 C pz - 67 -0.388617 4 C d 1 85 0.388617 5 C d 1 - 195 -0.285595 13 H pz 200 -0.285595 14 H pz - - Vector 160 Occ=0.000000D+00 E= 1.818706D+00 Symmetry=b2g - MO Center= 1.8D-14, -2.5D-13, 7.2D-17, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.674154 4 C pz 90 -0.674154 5 C pz - 63 -0.527369 4 C pz 81 0.527369 5 C pz - 9 -0.360266 1 C pz 27 0.360266 2 C pz - 135 -0.360266 8 C pz 153 0.360266 9 C pz - 47 0.353704 3 C d -1 101 -0.353704 6 C d -1 - - Vector 161 Occ=0.000000D+00 E= 1.819231D+00 Symmetry=b2u - MO Center= -2.6D-12, -7.0D-12, 3.6D-17, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 3.391776 3 C s 105 3.391776 6 C s - 123 -3.391776 7 C s 177 -3.391776 10 C s - 15 -1.959358 1 C s 33 -1.959358 2 C s - 141 1.959358 8 C s 159 1.959358 9 C s - 71 1.537631 4 C py 89 1.537631 5 C py - - Vector 162 Occ=0.000000D+00 E= 1.821479D+00 Symmetry=b1g - MO Center= 1.3D-12, 4.9D-13, 5.1D-17, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 5.614421 4 C py 89 -5.614421 5 C py - 39 4.364281 3 C s 93 -4.364281 6 C s - 111 4.364281 7 C s 165 -4.364281 10 C s - 3 4.335666 1 C s 21 -4.335666 2 C s - 129 -4.335666 8 C s 147 4.335666 9 C s - - Vector 163 Occ=0.000000D+00 E= 1.829378D+00 Symmetry=ag - MO Center= -3.2D-14, 6.7D-12, 1.6D-17, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 9.505272 4 C s 87 9.505272 5 C s - 51 -5.476691 3 C s 105 -5.476691 6 C s - 123 -5.476691 7 C s 177 -5.476691 10 C s - 70 -2.192785 4 C px 88 2.192785 5 C px - 57 1.555790 4 C s 75 1.555790 5 C s - - Vector 164 Occ=0.000000D+00 E= 1.835516D+00 Symmetry=b2u - MO Center= 2.6D-12, 1.1D-12, 3.8D-16, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.682412 1 C s 33 2.682412 2 C s - 141 -2.682412 8 C s 159 -2.682412 9 C s - 51 -2.498418 3 C s 105 -2.498418 6 C s - 123 2.498418 7 C s 177 2.498418 10 C s - 39 2.136729 3 C s 93 2.136729 6 C s - - Vector 165 Occ=0.000000D+00 E= 1.838128D+00 Symmetry=b3g - MO Center= -5.4D-14, -9.8D-14, -4.4D-16, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.404242 4 C d -1 83 0.404242 5 C d -1 - 45 0.368201 3 C pz 99 0.368201 6 C pz - 117 -0.368201 7 C pz 171 -0.368201 10 C pz - 195 -0.356031 13 H pz 200 -0.356031 14 H pz - 205 0.356031 15 H pz 220 0.356031 18 H pz - - Vector 166 Occ=0.000000D+00 E= 1.860645D+00 Symmetry=ag - MO Center= 2.7D-14, -1.1D-12, -4.9D-18, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 2.713738 3 C s 105 2.713738 6 C s - 123 2.713738 7 C s 177 2.713738 10 C s - 15 -2.365687 1 C s 33 -2.365687 2 C s - 141 -2.365687 8 C s 159 -2.365687 9 C s - 44 0.858748 3 C py 98 0.858748 6 C py - - Vector 167 Occ=0.000000D+00 E= 1.876819D+00 Symmetry=b1g - MO Center= -1.3D-12, -1.0D-10, -1.4D-16, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 6.093096 3 C s 93 -6.093096 6 C s - 111 6.093096 7 C s 165 -6.093096 10 C s - 62 5.687931 4 C py 80 -5.687931 5 C py - 71 4.545595 4 C py 89 -4.545595 5 C py - 15 -2.180764 1 C s 33 2.180764 2 C s - - Vector 168 Occ=0.000000D+00 E= 1.879847D+00 Symmetry=b3u - MO Center= -2.5D-12, 1.0D-10, 2.8D-17, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 8.906890 4 C px 88 8.906890 5 C px - 15 5.673043 1 C s 33 -5.673043 2 C s - 141 5.673043 8 C s 159 -5.673043 9 C s - 69 4.895743 4 C s 87 -4.895743 5 C s - 57 -4.230319 4 C s 75 4.230319 5 C s - - Vector 169 Occ=0.000000D+00 E= 1.883941D+00 Symmetry=b3u - MO Center= -6.6D-13, -1.4D-12, -1.4D-17, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.154088 1 C s 33 -2.154088 2 C s - 141 2.154088 8 C s 159 -2.154088 9 C s - 51 -1.655133 3 C s 105 1.655133 6 C s - 123 1.655133 7 C s 177 -1.655133 10 C s - 16 -1.278773 1 C px 34 -1.278773 2 C px - - Vector 170 Occ=0.000000D+00 E= 1.895549D+00 Symmetry=b2u - MO Center= 7.9D-13, -2.9D-15, 2.1D-17, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.778753 1 C s 21 2.778753 2 C s - 129 -2.778753 8 C s 147 -2.778753 9 C s - 39 -2.164473 3 C s 93 -2.164473 6 C s - 111 2.164473 7 C s 165 2.164473 10 C s - 44 1.733147 3 C py 98 1.733147 6 C py - - Vector 171 Occ=0.000000D+00 E= 1.973543D+00 Symmetry=au - MO Center= -6.6D-13, 5.7D-14, -4.6D-17, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 195 0.363355 13 H pz 200 -0.363355 14 H pz - 205 0.363355 15 H pz 220 -0.363355 18 H pz - 49 -0.265483 3 C d 1 103 -0.265483 6 C d 1 - 121 0.265483 7 C d 1 175 0.265483 10 C d 1 - 65 -0.257451 4 C d -1 83 0.257451 5 C d -1 - - Vector 172 Occ=0.000000D+00 E= 1.984464D+00 Symmetry=b3g - MO Center= 6.5D-13, 1.4D-11, 3.4D-17, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 185 0.407685 11 H pz 190 0.407685 12 H pz - 210 -0.407685 16 H pz 215 -0.407685 17 H pz - 11 0.270323 1 C d -1 29 0.270323 2 C d -1 - 137 0.270323 8 C d -1 155 0.270323 9 C d -1 - 13 0.219843 1 C d 1 31 -0.219843 2 C d 1 - - Vector 173 Occ=0.000000D+00 E= 1.986887D+00 Symmetry=b1u - MO Center= -1.3D-13, -1.4D-11, -2.8D-17, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 185 0.395645 11 H pz 190 0.395645 12 H pz - 210 0.395645 16 H pz 215 0.395645 17 H pz - 11 0.288873 1 C d -1 29 0.288873 2 C d -1 - 137 -0.288873 8 C d -1 155 -0.288873 9 C d -1 - 195 0.225907 13 H pz 200 0.225907 14 H pz - - Vector 174 Occ=0.000000D+00 E= 1.992148D+00 Symmetry=ag - MO Center= 1.3D-12, -1.2D-13, 3.2D-17, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 4.579885 4 C s 75 4.579885 5 C s - 69 -2.795843 4 C s 87 -2.795843 5 C s - 61 -2.587205 4 C px 79 2.587205 5 C px - 44 -2.186666 3 C py 98 -2.186666 6 C py - 116 2.186666 7 C py 170 2.186666 10 C py - - Vector 175 Occ=0.000000D+00 E= 1.998851D+00 Symmetry=b3u - MO Center= -7.2D-14, 1.3D-12, -7.4D-18, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 7.542110 4 C s 87 -7.542110 5 C s - 15 7.483955 1 C s 33 -7.483955 2 C s - 141 7.483955 8 C s 159 -7.483955 9 C s - 57 -3.214797 4 C s 75 3.214797 5 C s - 53 -2.867937 3 C py 107 2.867937 6 C py - - Vector 176 Occ=0.000000D+00 E= 2.058008D+00 Symmetry=ag - MO Center= 2.6D-12, 5.8D-12, 2.1D-17, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 9.805513 4 C s 87 9.805513 5 C s - 51 -8.044012 3 C s 105 -8.044012 6 C s - 123 -8.044012 7 C s 177 -8.044012 10 C s - 15 3.136913 1 C s 33 3.136913 2 C s - 141 3.136913 8 C s 159 3.136913 9 C s - - Vector 177 Occ=0.000000D+00 E= 2.078769D+00 Symmetry=b2g - MO Center= -1.1D-14, -6.0D-14, 8.3D-17, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.930569 4 C pz 90 -0.930569 5 C pz - 49 -0.387211 3 C d 1 103 -0.387211 6 C d 1 - 121 -0.387211 7 C d 1 175 -0.387211 10 C d 1 - 195 0.351772 13 H pz 200 -0.351772 14 H pz - 205 -0.351772 15 H pz 220 0.351772 18 H pz - - Vector 178 Occ=0.000000D+00 E= 2.113943D+00 Symmetry=b2u - MO Center= -5.4D-12, -6.1D-12, 1.8D-18, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 10.834148 3 C s 105 10.834148 6 C s - 123 -10.834148 7 C s 177 -10.834148 10 C s - 15 -5.607066 1 C s 33 -5.607066 2 C s - 141 5.607066 8 C s 159 5.607066 9 C s - 71 4.394841 4 C py 89 4.394841 5 C py - - Vector 179 Occ=0.000000D+00 E= 2.149590D+00 Symmetry=b1g - MO Center= 4.5D-12, 3.8D-13, -1.1D-16, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 5.984007 4 C py 80 -5.984007 5 C py - 71 4.836199 4 C py 89 -4.836199 5 C py - 44 3.437057 3 C py 51 3.447585 3 C s - 98 -3.437057 6 C py 105 -3.447585 6 C s - 116 -3.437057 7 C py 123 3.447585 7 C s - - Vector 180 Occ=0.000000D+00 E= 2.177769D+00 Symmetry=b3u - MO Center= -1.1D-12, 3.6D-13, -6.4D-18, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 16.500197 4 C px 88 16.500197 5 C px - 53 9.036899 3 C py 107 -9.036899 6 C py - 125 9.036899 7 C py 179 -9.036899 10 C py - 16 -8.605319 1 C px 34 -8.605319 2 C px - 142 -8.605319 8 C px 160 -8.605319 9 C px - - Vector 181 Occ=0.000000D+00 E= 2.187199D+00 Symmetry=b1g - MO Center= 1.1D-12, -1.5D-13, 5.0D-17, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.933714 3 C py 107 -5.933714 6 C py - 125 -5.933714 7 C py 179 5.933714 10 C py - 16 -4.358401 1 C px 34 -4.358401 2 C px - 142 4.358401 8 C px 160 4.358401 9 C px - 17 -2.256743 1 C py 35 2.256743 2 C py - - Vector 182 Occ=0.000000D+00 E= 2.188243D+00 Symmetry=b2u - MO Center= 1.7D-13, -3.6D-13, 9.6D-18, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 5.622421 3 C s 105 5.622421 6 C s - 123 -5.622421 7 C s 177 -5.622421 10 C s - 15 -3.578126 1 C s 33 -3.578126 2 C s - 141 3.578126 8 C s 159 3.578126 9 C s - 52 2.378819 3 C px 106 -2.378819 6 C px - - Vector 183 Occ=0.000000D+00 E= 2.203016D+00 Symmetry=b1u - MO Center= 9.1D-14, 7.3D-14, 5.4D-15, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 -0.351479 3 C d 1 103 0.351479 6 C d 1 - 121 0.351479 7 C d 1 175 -0.351479 10 C d 1 - 47 0.324468 3 C d -1 101 0.324468 6 C d -1 - 119 -0.324468 7 C d -1 173 -0.324468 10 C d -1 - 195 0.251671 13 H pz 200 0.251671 14 H pz - - Vector 184 Occ=0.000000D+00 E= 2.203163D+00 Symmetry=ag - MO Center= -1.0D-13, 3.0D-13, -5.4D-15, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 4.274350 4 C s 75 4.274350 5 C s - 3 -1.790419 1 C s 21 -1.790419 2 C s - 44 -1.795234 3 C py 98 -1.795234 6 C py - 116 1.795234 7 C py 129 -1.790419 8 C s - 147 -1.790419 9 C s 170 1.795234 10 C py - - Vector 185 Occ=0.000000D+00 E= 2.204827D+00 Symmetry=b3u - MO Center= -1.4D-13, -2.6D-13, 1.0D-16, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 2.838114 4 C s 75 -2.838114 5 C s - 61 2.493808 4 C px 79 2.493808 5 C px - 3 -2.193318 1 C s 21 2.193318 2 C s - 129 -2.193318 8 C s 147 2.193318 9 C s - 69 -2.137584 4 C s 87 2.137584 5 C s - - Vector 186 Occ=0.000000D+00 E= 2.262726D+00 Symmetry=b1g - MO Center= -4.7D-14, -8.5D-14, 2.0D-17, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 12.197731 4 C py 89 -12.197731 5 C py - 53 8.348824 3 C py 107 -8.348824 6 C py - 125 -8.348824 7 C py 179 8.348824 10 C py - 16 -7.307126 1 C px 34 -7.307126 2 C px - 142 7.307126 8 C px 160 7.307126 9 C px - - Vector 187 Occ=0.000000D+00 E= 2.269076D+00 Symmetry=b2u - MO Center= 9.1D-14, 4.8D-13, 1.7D-17, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 2.718382 3 C s 105 2.718382 6 C s - 123 -2.718382 7 C s 177 -2.718382 10 C s - 62 2.209150 4 C py 80 2.209150 5 C py - 3 2.170384 1 C s 21 2.170384 2 C s - 129 -2.170384 8 C s 147 -2.170384 9 C s - - Vector 188 Occ=0.000000D+00 E= 2.277563D+00 Symmetry=b2g - MO Center= -1.6D-14, 1.6D-13, -1.1D-16, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.647523 4 C d 1 85 0.647523 5 C d 1 - 72 0.549603 4 C pz 90 -0.549603 5 C pz - 13 0.288199 1 C d 1 31 0.288199 2 C d 1 - 139 0.288199 8 C d 1 157 0.288199 9 C d 1 - 11 -0.244948 1 C d -1 29 0.244948 2 C d -1 - - Vector 189 Occ=0.000000D+00 E= 2.319433D+00 Symmetry=b3g - MO Center= 6.1D-14, 4.7D-13, -6.5D-17, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.442547 3 C d -1 101 0.442547 6 C d -1 - 119 0.442547 7 C d -1 173 0.442547 10 C d -1 - 11 0.334315 1 C d -1 29 0.334315 2 C d -1 - 137 0.334315 8 C d -1 155 0.334315 9 C d -1 - 65 0.265127 4 C d -1 83 0.265127 5 C d -1 - - Vector 190 Occ=0.000000D+00 E= 2.321077D+00 Symmetry=au - MO Center= -1.2D-13, -3.0D-14, 3.9D-17, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.470230 1 C d 1 31 0.470230 2 C d 1 - 139 -0.470230 8 C d 1 157 -0.470230 9 C d 1 - 65 -0.394639 4 C d -1 83 0.394639 5 C d -1 - 185 0.194963 11 H pz 190 -0.194963 12 H pz - 210 -0.194963 16 H pz 215 0.194963 17 H pz - - Vector 191 Occ=0.000000D+00 E= 2.385063D+00 Symmetry=b3u - MO Center= 1.0D-12, 6.6D-12, 6.8D-18, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 7.640660 4 C s 87 -7.640660 5 C s - 15 7.345278 1 C s 33 -7.345278 2 C s - 141 7.345278 8 C s 159 -7.345278 9 C s - 61 6.909439 4 C px 79 6.909439 5 C px - 39 3.720568 3 C s 93 -3.720568 6 C s - - Vector 192 Occ=0.000000D+00 E= 2.392617D+00 Symmetry=b1u - MO Center= -5.5D-14, -3.2D-13, 5.1D-17, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.375820 3 C d -1 101 0.375820 6 C d -1 - 119 -0.375820 7 C d -1 173 -0.375820 10 C d -1 - 11 0.348261 1 C d -1 29 0.348261 2 C d -1 - 137 -0.348261 8 C d -1 155 -0.348261 9 C d -1 - 49 0.297549 3 C d 1 103 -0.297549 6 C d 1 - - Vector 193 Occ=0.000000D+00 E= 2.412742D+00 Symmetry=b1g - MO Center= 1.5D-13, -6.1D-12, -2.2D-18, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 2.535024 3 C py 107 -2.535024 6 C py - 125 -2.535024 7 C py 179 2.535024 10 C py - 71 2.061392 4 C py 89 -2.061392 5 C py - 16 -1.394998 1 C px 34 -1.394998 2 C px - 142 1.394998 8 C px 160 1.394998 9 C px - - Vector 194 Occ=0.000000D+00 E= 2.424540D+00 Symmetry=ag - MO Center= -4.0D-13, -7.5D-14, -3.9D-17, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 -4.284101 4 C s 87 -4.284101 5 C s - 51 3.913382 3 C s 105 3.913382 6 C s - 123 3.913382 7 C s 177 3.913382 10 C s - 57 -2.560940 4 C s 75 -2.560940 5 C s - 15 -1.768728 1 C s 33 -1.768728 2 C s - - Vector 195 Occ=0.000000D+00 E= 2.426937D+00 Symmetry=b3g - MO Center= -5.9D-14, -2.5D-13, -1.9D-17, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 -0.454363 4 C d -1 83 -0.454363 5 C d -1 - 49 0.438022 3 C d 1 103 -0.438022 6 C d 1 - 121 0.438022 7 C d 1 175 -0.438022 10 C d 1 - 195 -0.231156 13 H pz 200 -0.231156 14 H pz - 205 0.231156 15 H pz 220 0.231156 18 H pz - - Vector 196 Occ=0.000000D+00 E= 2.478857D+00 Symmetry=b2g - MO Center= 6.7D-14, 1.8D-13, -1.1D-16, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.427609 1 C d 1 31 0.427609 2 C d 1 - 139 0.427609 8 C d 1 157 0.427609 9 C d 1 - 72 0.418274 4 C pz 90 -0.418274 5 C pz - 11 0.309317 1 C d -1 29 -0.309317 2 C d -1 - 137 -0.309317 8 C d -1 155 0.309317 9 C d -1 - - Vector 197 Occ=0.000000D+00 E= 2.531203D+00 Symmetry=au - MO Center= 1.2D-13, -5.2D-14, 1.2D-17, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.468184 1 C d -1 29 -0.468184 2 C d -1 - 137 0.468184 8 C d -1 155 -0.468184 9 C d -1 - 49 -0.301129 3 C d 1 103 -0.301129 6 C d 1 - 121 0.301129 7 C d 1 175 0.301129 10 C d 1 - 47 -0.261163 3 C d -1 101 0.261163 6 C d -1 - - Vector 198 Occ=0.000000D+00 E= 2.573887D+00 Symmetry=b3u - MO Center= -7.3D-14, 6.0D-14, 8.1D-18, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 7.955404 4 C s 75 -7.955404 5 C s - 15 -5.672026 1 C s 33 5.672026 2 C s - 141 -5.672026 8 C s 159 5.672026 9 C s - 69 -4.602349 4 C s 87 4.602349 5 C s - 61 3.586321 4 C px 79 3.586321 5 C px - - Vector 199 Occ=0.000000D+00 E= 2.630900D+00 Symmetry=b2u - MO Center= -2.0D-15, 1.4D-15, 7.1D-18, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 3.458674 3 C s 93 3.458674 6 C s - 111 -3.458674 7 C s 165 -3.458674 10 C s - 51 -2.189603 3 C s 105 -2.189603 6 C s - 123 2.189603 7 C s 177 2.189603 10 C s - 62 1.965550 4 C py 80 1.965550 5 C py - - Vector 200 Occ=0.000000D+00 E= 2.643146D+00 Symmetry=b1g - MO Center= 2.5D-14, 2.3D-13, 2.4D-17, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 3.218398 1 C s 21 -3.218398 2 C s - 129 -3.218398 8 C s 147 3.218398 9 C s - 71 1.894149 4 C py 89 -1.894149 5 C py - 15 -1.882399 1 C s 33 1.882399 2 C s - 141 1.882399 8 C s 159 -1.882399 9 C s - - Vector 201 Occ=0.000000D+00 E= 2.654232D+00 Symmetry=au - MO Center= 4.5D-14, 1.9D-14, 2.9D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.521808 4 C d -1 83 -0.521808 5 C d -1 - 13 0.346140 1 C d 1 31 0.346140 2 C d 1 - 139 -0.346140 8 C d 1 157 -0.346140 9 C d 1 - 47 0.322261 3 C d -1 101 -0.322261 6 C d -1 - 119 -0.322261 7 C d -1 173 0.322261 10 C d -1 - - Vector 202 Occ=0.000000D+00 E= 2.677571D+00 Symmetry=ag - MO Center= -4.5D-14, -3.6D-14, 6.1D-18, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 3.913200 4 C s 75 3.913200 5 C s - 39 -3.337395 3 C s 93 -3.337395 6 C s - 111 -3.337395 7 C s 165 -3.337395 10 C s - 51 1.633286 3 C s 105 1.633286 6 C s - 123 1.633286 7 C s 177 1.633286 10 C s - - Vector 203 Occ=0.000000D+00 E= 2.690355D+00 Symmetry=b2g - MO Center= 5.9D-14, -3.3D-13, -3.0D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.515560 4 C d 1 85 0.515560 5 C d 1 - 47 -0.381268 3 C d -1 101 0.381268 6 C d -1 - 119 -0.381268 7 C d -1 173 0.381268 10 C d -1 - 11 0.291870 1 C d -1 29 -0.291870 2 C d -1 - 137 -0.291870 8 C d -1 155 0.291870 9 C d -1 - - Vector 204 Occ=0.000000D+00 E= 2.758827D+00 Symmetry=b2u - MO Center= 2.5D-14, -2.9D-14, -1.9D-18, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 3.404419 3 C s 105 3.404419 6 C s - 123 -3.404419 7 C s 177 -3.404419 10 C s - 71 1.265150 4 C py 89 1.265150 5 C py - 52 1.185530 3 C px 106 -1.185530 6 C px - 124 1.185530 7 C px 178 -1.185530 10 C px - - Vector 205 Occ=0.000000D+00 E= 2.787362D+00 Symmetry=ag - MO Center= 5.7D-13, 1.8D-12, -5.5D-18, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 1.665161 4 C s 87 1.665161 5 C s - 51 -1.294692 3 C s 105 -1.294692 6 C s - 123 -1.294692 7 C s 177 -1.294692 10 C s - 3 -0.800030 1 C s 21 -0.800030 2 C s - 129 -0.800030 8 C s 147 -0.800030 9 C s - - Vector 206 Occ=0.000000D+00 E= 2.803693D+00 Symmetry=b2u - MO Center= -8.1D-14, -1.8D-12, -8.6D-18, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 1.540214 4 C py 89 1.540214 5 C py - 15 1.109447 1 C s 33 1.109447 2 C s - 141 -1.109447 8 C s 159 -1.109447 9 C s - 182 0.815446 11 H s 187 0.815446 12 H s - 207 -0.815446 16 H s 212 -0.815446 17 H s - - Vector 207 Occ=0.000000D+00 E= 2.814581D+00 Symmetry=b3u - MO Center= -6.5D-13, -2.7D-13, -1.4D-17, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 2.833357 4 C px 79 2.833357 5 C px - 15 -1.592955 1 C s 33 1.592955 2 C s - 141 -1.592955 8 C s 159 1.592955 9 C s - 3 1.325232 1 C s 21 -1.325232 2 C s - 129 1.325232 8 C s 147 -1.325232 9 C s - - Vector 208 Occ=0.000000D+00 E= 2.829295D+00 Symmetry=b1g - MO Center= -6.4D-14, -1.1D-13, 1.1D-17, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 4.374314 3 C py 107 -4.374314 6 C py - 125 -4.374314 7 C py 179 4.374314 10 C py - 16 -3.510143 1 C px 34 -3.510143 2 C px - 142 3.510143 8 C px 160 3.510143 9 C px - 71 3.460700 4 C py 89 -3.460700 5 C py - - Vector 209 Occ=0.000000D+00 E= 2.912565D+00 Symmetry=b3u - MO Center= -1.8D-14, -1.4D-13, 3.0D-17, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 6.053113 4 C s 75 -6.053113 5 C s - 39 -4.577613 3 C s 93 4.577613 6 C s - 111 4.577613 7 C s 165 -4.577613 10 C s - 3 -4.041295 1 C s 21 4.041295 2 C s - 129 -4.041295 8 C s 147 4.041295 9 C s - - Vector 210 Occ=0.000000D+00 E= 2.923441D+00 Symmetry=ag - MO Center= 1.0D-13, -2.9D-13, -5.4D-19, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.766452 1 C s 33 1.766452 2 C s - 141 1.766452 8 C s 159 1.766452 9 C s - 51 -1.377422 3 C s 105 -1.377422 6 C s - 123 -1.377422 7 C s 177 -1.377422 10 C s - 70 0.773154 4 C px 88 -0.773154 5 C px - - Vector 211 Occ=0.000000D+00 E= 2.947099D+00 Symmetry=b3u - MO Center= -1.7D-16, -3.6D-14, 6.4D-17, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.601482 1 C s 33 -4.601482 2 C s - 141 4.601482 8 C s 159 -4.601482 9 C s - 61 4.494894 4 C px 79 4.494894 5 C px - 69 3.568747 4 C s 87 -3.568747 5 C s - 57 3.334745 4 C s 75 -3.334745 5 C s - - Vector 212 Occ=0.000000D+00 E= 3.014534D+00 Symmetry=b1g - MO Center= -5.9D-15, 3.8D-14, 2.0D-19, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 2.293771 4 C py 80 -2.293771 5 C py - 53 -2.050308 3 C py 107 2.050308 6 C py - 125 2.050308 7 C py 179 -2.050308 10 C py - 39 1.728298 3 C s 93 -1.728298 6 C s - 111 1.728298 7 C s 165 -1.728298 10 C s - - Vector 213 Occ=0.000000D+00 E= 3.103317D+00 Symmetry=b1g - MO Center= -2.1D-13, 1.8D-13, 5.0D-18, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.218122 1 C px 34 1.218122 2 C px - 142 -1.218122 8 C px 160 -1.218122 9 C px - 53 -1.193159 3 C py 107 1.193159 6 C py - 125 1.193159 7 C py 179 -1.193159 10 C py - 62 -0.911426 4 C py 80 0.911426 5 C py - - Vector 214 Occ=0.000000D+00 E= 3.147482D+00 Symmetry=b2u - MO Center= 7.1D-14, 4.7D-12, -3.1D-19, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 4.007826 3 C s 105 4.007826 6 C s - 123 -4.007826 7 C s 177 -4.007826 10 C s - 15 -2.393681 1 C s 33 -2.393681 2 C s - 141 2.393681 8 C s 159 2.393681 9 C s - 52 1.535256 3 C px 106 -1.535256 6 C px - - Vector 215 Occ=0.000000D+00 E= 3.168959D+00 Symmetry=ag - MO Center= -3.8D-14, -4.4D-12, -8.4D-19, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 -2.551540 4 C s 87 -2.551540 5 C s - 51 2.480937 3 C s 105 2.480937 6 C s - 123 2.480937 7 C s 177 2.480937 10 C s - 15 -1.207990 1 C s 33 -1.207990 2 C s - 141 -1.207990 8 C s 159 -1.207990 9 C s - - Vector 216 Occ=0.000000D+00 E= 3.265098D+00 Symmetry=b3u - MO Center= 3.4D-14, -1.2D-13, -3.0D-18, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.590908 1 C s 33 -2.590908 2 C s - 141 2.590908 8 C s 159 -2.590908 9 C s - 69 2.358375 4 C s 87 -2.358375 5 C s - 61 -1.551963 4 C px 79 -1.551963 5 C px - 57 -1.156887 4 C s 75 1.156887 5 C s - - Vector 217 Occ=0.000000D+00 E= 3.550130D+00 Symmetry=b3u - MO Center= 2.6D-14, -1.3D-13, 1.5D-18, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 -2.419162 4 C s 75 2.419162 5 C s - 15 2.392030 1 C s 33 -2.392030 2 C s - 141 2.392030 8 C s 159 -2.392030 9 C s - 69 2.360085 4 C s 87 -2.360085 5 C s - 3 1.359197 1 C s 21 -1.359197 2 C s - - Vector 218 Occ=0.000000D+00 E= 3.669036D+00 Symmetry=b1g - MO Center= 8.1D-14, -1.1D-15, 5.1D-19, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 2.150554 3 C s 93 -2.150554 6 C s - 111 2.150554 7 C s 165 -2.150554 10 C s - 3 1.961224 1 C s 21 -1.961224 2 C s - 129 -1.961224 8 C s 147 1.961224 9 C s - 62 1.861344 4 C py 80 -1.861344 5 C py - - - center of mass - -------------- - x = 0.00000000 y = -0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 1471.137639004268 0.000000000000 0.000000000000 - 0.000000000000 579.910694583715 0.000000000000 - 0.000000000000 0.000000000000 2051.048333587983 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -34.000000 -34.000000 68.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 -0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - - 2 2 0 0 -38.491559 -191.756866 -191.756866 345.022173 - 2 1 1 0 0.000000 0.000000 0.000000 -0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -38.255730 -432.962018 -432.962018 827.668306 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -48.341100 -24.170550 -24.170550 0.000000 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 18 - No. of electrons : 68 - Alpha electrons : 34 - Beta electrons : 34 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 220 - number of shells: 104 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06-2X Method XC Functional - Hartree-Fock (Exact) Exchange 0.540 - M06-2X Exchange Functional 1.000 - M06-2X Correlation Potential 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 15.0 434 - H 0.35 45 16.0 434 - Grid pruning is: on - Number of quadrature shells: 237 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - - NWChem DFT Gradient Module - -------------------------- - - - naphthalene in ma-SVP basis set - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C 1.342922 -4.603455 0.000000 0.002080 -0.002869 0.000000 - 2 C -1.342922 -4.603455 0.000000 -0.002080 -0.002869 0.000000 - 3 C -2.652929 -2.357731 0.000000 -0.003209 -0.000623 0.000000 - 4 C -1.348598 0.000000 0.000000 -0.000038 0.000000 0.000000 - 5 C 1.348598 0.000000 0.000000 0.000038 0.000000 -0.000000 - 6 C 2.652929 -2.357731 0.000000 0.003209 -0.000623 0.000000 - 7 C 2.652929 2.357731 0.000000 0.003209 0.000623 0.000000 - 8 C 1.342922 4.603455 0.000000 0.002080 0.002869 0.000000 - 9 C -1.342922 4.603455 0.000000 -0.002080 0.002869 0.000000 - 10 C -2.652929 2.357731 0.000000 -0.003209 0.000623 0.000000 - 11 H 2.354457 -6.396010 0.000000 -0.000851 0.000700 0.000000 - 12 H -2.354457 -6.396010 0.000000 0.000851 0.000700 0.000000 - 13 H -4.712440 -2.346055 0.000000 0.001314 0.000165 0.000000 - 14 H 4.712440 -2.346055 0.000000 -0.001314 0.000165 0.000000 - 15 H 4.712440 2.346055 0.000000 -0.001314 -0.000165 0.000000 - 16 H 2.354457 6.396010 0.000000 -0.000851 -0.000700 0.000000 - 17 H -2.354457 6.396010 0.000000 0.000851 -0.000700 0.000000 - 18 H -4.712440 2.346055 0.000000 0.001314 -0.000165 0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 1.73 | - ---------------------------------------- - | WALL | 0.00 | 1.73 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -385.44524119 -5.7D-04 0.00277 0.00091 0.01320 0.03208 20.8 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.42129 0.00216 - 2 Stretch 1 6 1.37580 0.00234 - 3 Stretch 1 11 1.08919 -0.00103 - 4 Stretch 2 3 1.37580 0.00234 - 5 Stretch 2 12 1.08919 -0.00103 - 6 Stretch 3 4 1.42585 0.00277 - 7 Stretch 3 13 1.08986 -0.00131 - 8 Stretch 4 5 1.42729 0.00198 - 9 Stretch 4 10 1.42585 0.00277 - 10 Stretch 5 6 1.42585 0.00277 - 11 Stretch 5 7 1.42585 0.00277 - 12 Stretch 6 14 1.08986 -0.00131 - 13 Stretch 7 8 1.37580 0.00234 - 14 Stretch 7 15 1.08986 -0.00131 - 15 Stretch 8 9 1.42129 0.00216 - 16 Stretch 8 16 1.08919 -0.00103 - 17 Stretch 9 10 1.37580 0.00234 - 18 Stretch 9 17 1.08919 -0.00103 - 19 Stretch 10 18 1.08986 -0.00131 - 20 Bend 1 2 3 120.25648 -0.00004 - 21 Bend 1 2 12 119.43595 -0.00019 - 22 Bend 1 6 5 120.79151 0.00014 - 23 Bend 1 6 14 120.58130 0.00002 - 24 Bend 2 1 6 120.25648 -0.00004 - 25 Bend 2 1 11 119.43595 -0.00019 - 26 Bend 2 3 4 120.79151 0.00014 - 27 Bend 2 3 13 120.58130 0.00002 - 28 Bend 3 2 12 120.30757 0.00024 - 29 Bend 3 4 5 118.95201 -0.00010 - 30 Bend 3 4 10 122.09599 0.00020 - 31 Bend 4 3 13 118.62719 -0.00017 - 32 Bend 4 5 6 118.95201 -0.00010 - 33 Bend 4 5 7 118.95201 -0.00010 - 34 Bend 4 10 9 120.79151 0.00014 - 35 Bend 4 10 18 118.62719 -0.00017 - 36 Bend 5 4 10 118.95201 -0.00010 - 37 Bend 5 6 14 118.62719 -0.00017 - 38 Bend 5 7 8 120.79151 0.00014 - 39 Bend 5 7 15 118.62719 -0.00017 - 40 Bend 6 1 11 120.30757 0.00024 - 41 Bend 6 5 7 122.09599 0.00020 - 42 Bend 7 8 9 120.25648 -0.00004 - 43 Bend 7 8 16 120.30757 0.00024 - 44 Bend 8 7 15 120.58130 0.00002 - 45 Bend 8 9 10 120.25648 -0.00004 - 46 Bend 8 9 17 119.43595 -0.00019 - 47 Bend 9 8 16 119.43595 -0.00019 - 48 Bend 9 10 18 120.58130 0.00002 - 49 Bend 10 9 17 120.30757 0.00024 - 50 Torsion 1 2 3 4 0.00000 0.00000 - 51 Torsion 1 2 3 13 180.00000 0.00000 - 52 Torsion 1 6 5 4 0.00000 0.00000 - 53 Torsion 1 6 5 7 180.00000 0.00000 - 54 Torsion 2 1 6 5 0.00000 0.00000 - 55 Torsion 2 1 6 14 180.00000 0.00000 - 56 Torsion 2 3 4 5 0.00000 0.00000 - 57 Torsion 2 3 4 10 180.00000 0.00000 - 58 Torsion 3 2 1 6 0.00000 -0.00000 - 59 Torsion 3 2 1 11 180.00000 -0.00000 - 60 Torsion 3 4 5 6 0.00000 -0.00000 - 61 Torsion 3 4 5 7 180.00000 -0.00000 - 62 Torsion 3 4 10 9 180.00000 0.00000 - 63 Torsion 3 4 10 18 0.00000 -0.00000 - 64 Torsion 4 3 2 12 180.00000 -0.00000 - 65 Torsion 4 5 6 14 180.00000 0.00000 - 66 Torsion 4 5 7 8 0.00000 -0.00000 - 67 Torsion 4 5 7 15 180.00000 -0.00000 - 68 Torsion 4 10 9 8 0.00000 -0.00000 - 69 Torsion 4 10 9 17 180.00000 -0.00000 - 70 Torsion 5 4 3 13 180.00000 0.00000 - 71 Torsion 5 4 10 9 0.00000 0.00000 - 72 Torsion 5 4 10 18 180.00000 -0.00000 - 73 Torsion 5 6 1 11 180.00000 0.00000 - 74 Torsion 5 7 8 9 0.00000 0.00000 - 75 Torsion 5 7 8 16 180.00000 0.00000 - 76 Torsion 6 1 2 12 180.00000 -0.00000 - 77 Torsion 6 5 4 10 180.00000 -0.00000 - 78 Torsion 6 5 7 8 180.00000 -0.00000 - 79 Torsion 6 5 7 15 0.00000 0.00000 - 80 Torsion 7 5 4 10 -0.00000 -0.00000 - 81 Torsion 7 5 6 14 0.00000 0.00000 - 82 Torsion 7 8 9 10 0.00000 0.00000 - 83 Torsion 7 8 9 17 180.00000 0.00000 - 84 Torsion 8 9 10 18 180.00000 0.00000 - 85 Torsion 9 8 7 15 180.00000 0.00000 - 86 Torsion 10 4 3 13 0.00000 0.00000 - 87 Torsion 10 9 8 16 180.00000 0.00000 - 88 Torsion 11 1 2 12 0.00000 -0.00000 - 89 Torsion 11 1 6 14 0.00000 -0.00000 - 90 Torsion 12 2 3 13 0.00000 -0.00000 - 91 Torsion 15 7 8 16 0.00000 0.00000 - 92 Torsion 16 8 9 17 -0.00000 0.00000 - 93 Torsion 17 9 10 18 0.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - naphthalene in ma-SVP basis set - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C ma-svp 8 18 4s3p1d - H ma-svp 3 5 2s1p - - - Symmetry analysis of basis - -------------------------- - - ag 43 - au 13 - b1g 38 - b1u 16 - b2g 16 - b2u 38 - b3g 13 - b3u 43 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 18 - No. of electrons : 68 - Alpha electrons : 34 - Beta electrons : 34 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 220 - number of shells: 104 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06-2X Method XC Functional - Hartree-Fock (Exact) Exchange 0.540 - M06-2X Exchange Functional 1.000 - M06-2X Correlation Potential 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 15.0 434 - H 0.35 45 16.0 434 - Grid pruning is: on - Number of quadrature shells: 237 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - WARNING : Found 2 linear dependencies - S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 2.40913E-06 - Largest S eigenvalue : 3.84584E-06 - - - !! The overlap matrix has 2 vectors deemed linearly dependent with - eigenvalues: - 2.41D-06 3.85D-06 - - - Loading old vectors from job with title : - -naphthalene in ma-SVP basis set - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 ag 2 b3u 3 b2u 4 ag 5 b1g - 6 b3u 7 b2u 8 ag 9 b1g 10 b3u - 11 ag 12 b2u 13 b3u 14 ag 15 b1g - 16 b2u 17 b3u 18 ag 19 b2u 20 b1g - 21 ag 22 b3u 23 ag 24 b1g 25 b2u - 26 b3u 27 b1u 28 b2u 29 b1g 30 b3g - 31 ag 32 b2g 33 b1u 34 au 35 b3g - 36 b2g 37 ag 38 b2u 39 b3u 40 b1u - 41 b1g 42 ag 43 ag 44 b3u - - Time after variat. SCF: 21.1 - Time prior to 1st pass: 21.1 - - Grid_pts file = ./dft_napht_masvp.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 11 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 242 - Stack Space remaining (MW): 26.21 26212740 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -385.4453063818 -8.43D+02 3.25D-04 1.70D-04 22.0 - d= 0,ls=0.0,diis 2 -385.4453218081 -1.54D-05 4.38D-05 1.91D-05 22.9 - d= 0,ls=0.0,diis 3 -385.4453230606 -1.25D-06 2.83D-05 9.78D-06 23.8 - d= 0,ls=0.0,diis 4 -385.4453243453 -1.28D-06 5.70D-06 5.84D-07 24.7 - d= 0,ls=0.0,diis 5 -385.4453244203 -7.50D-08 1.50D-06 2.79D-08 25.5 - - - Total DFT energy = -385.445324420253 - One electron energy = -1424.218112731250 - Coulomb energy = 638.415877833043 - Exchange-Corr. energy = -56.941455837474 - Nuclear repulsion energy = 457.298366315428 - - Numeric. integr. density = 67.999983896221 - - Total iterative time = 4.4s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 9.0 9.0 - au 1.0 1.0 - b1g 6.0 6.0 - b1u 2.0 2.0 - b2g 1.0 1.0 - b2u 7.0 7.0 - b3g 1.0 1.0 - b3u 7.0 7.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.056961D+01 Symmetry=ag - MO Center= 2.8D-12, 1.8D-15, 2.1D-21, r^2= 5.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 0.697887 4 C s 73 0.697887 5 C s - 69 -0.120634 4 C s 87 -0.120634 5 C s - 51 0.059295 3 C s 105 0.059295 6 C s - 123 0.059295 7 C s 177 0.059295 10 C s - 37 0.035173 3 C s 91 0.035173 6 C s - - Vector 2 Occ=2.000000D+00 E=-1.056901D+01 Symmetry=b3u - MO Center= -2.8D-12, -1.1D-18, -3.0D-33, r^2= 5.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 0.697165 4 C s 73 -0.697165 5 C s - 70 -0.056705 4 C px 88 -0.056705 5 C px - 37 0.039280 3 C s 91 -0.039280 6 C s - 109 -0.039280 7 C s 163 0.039280 10 C s - 56 0.032402 4 C s 74 -0.032402 5 C s - - Vector 3 Occ=2.000000D+00 E=-1.056416D+01 Symmetry=b2u - MO Center= 2.2D-11, -1.2D-10, 1.7D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.401949 3 C s 91 0.401949 6 C s - 109 -0.401949 7 C s 163 -0.401949 10 C s - 1 0.288406 1 C s 19 0.288406 2 C s - 127 -0.288406 8 C s 145 -0.288406 9 C s - 51 -0.064359 3 C s 105 -0.064359 6 C s - - Vector 4 Occ=2.000000D+00 E=-1.056411D+01 Symmetry=ag - MO Center= -1.2D-16, 1.2D-10, -2.6D-28, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.398317 3 C s 91 0.398317 6 C s - 109 0.398317 7 C s 163 0.398317 10 C s - 1 0.292036 1 C s 19 0.292036 2 C s - 127 0.292036 8 C s 145 0.292036 9 C s - 69 -0.085763 4 C s 87 -0.085763 5 C s - - Vector 5 Occ=2.000000D+00 E=-1.056406D+01 Symmetry=b1g - MO Center= -2.2D-11, 4.1D-16, 4.9D-29, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.463147 3 C s 91 -0.463147 6 C s - 109 0.463147 7 C s 163 -0.463147 10 C s - 1 -0.173521 1 C s 19 0.173521 2 C s - 127 0.173521 8 C s 145 -0.173521 9 C s - 71 -0.083170 4 C py 89 0.083170 5 C py - - Vector 6 Occ=2.000000D+00 E=-1.056402D+01 Symmetry=b3u - MO Center= 3.0D-12, -6.8D-13, 7.9D-19, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.461629 3 C s 91 -0.461629 6 C s - 109 -0.461629 7 C s 163 0.461629 10 C s - 1 -0.173332 1 C s 19 0.173332 2 C s - 127 -0.173332 8 C s 145 0.173332 9 C s - 55 -0.054226 4 C s 73 0.054226 5 C s - - Vector 7 Occ=2.000000D+00 E=-1.056327D+01 Symmetry=b2u - MO Center= -1.3D-16, 1.3D-15, 2.9D-30, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.401930 1 C s 19 0.401930 2 C s - 127 -0.401930 8 C s 145 -0.401930 9 C s - 37 -0.288222 3 C s 91 -0.288222 6 C s - 109 0.288222 7 C s 163 0.288222 10 C s - 15 -0.028034 1 C s 33 -0.028034 2 C s - - Vector 8 Occ=2.000000D+00 E=-1.056326D+01 Symmetry=ag - MO Center= -3.0D-12, -4.4D-12, -5.9D-29, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.399337 1 C s 19 0.399337 2 C s - 127 0.399337 8 C s 145 0.399337 9 C s - 37 -0.291175 3 C s 91 -0.291175 6 C s - 109 -0.291175 7 C s 163 -0.291175 10 C s - 51 0.034501 3 C s 105 0.034501 6 C s - - Vector 9 Occ=2.000000D+00 E=-1.056283D+01 Symmetry=b1g - MO Center= -6.6D-14, -9.9D-10, -6.3D-20, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.463042 1 C s 19 -0.463042 2 C s - 127 -0.463042 8 C s 145 0.463042 9 C s - 37 0.173338 3 C s 91 -0.173338 6 C s - 109 0.173338 7 C s 163 -0.173338 10 C s - 53 0.080560 3 C py 107 -0.080560 6 C py - - Vector 10 Occ=2.000000D+00 E=-1.056281D+01 Symmetry=b3u - MO Center= -8.8D-16, 9.9D-10, -3.6D-17, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.463130 1 C s 19 -0.463130 2 C s - 127 0.463130 8 C s 145 -0.463130 9 C s - 37 0.172967 3 C s 91 -0.172967 6 C s - 109 -0.172967 7 C s 163 0.172967 10 C s - 70 -0.085606 4 C px 88 -0.085606 5 C px - - Vector 11 Occ=2.000000D+00 E=-9.760406D-01 Symmetry=ag - MO Center= -3.0D-15, -7.7D-15, -3.1D-18, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 0.255132 4 C s 74 0.255132 5 C s - 69 0.189170 4 C s 87 0.189170 5 C s - 38 0.162458 3 C s 92 0.162458 6 C s - 110 0.162458 7 C s 164 0.162458 10 C s - 2 0.134030 1 C s 20 0.134030 2 C s - - Vector 12 Occ=2.000000D+00 E=-9.188121D-01 Symmetry=b2u - MO Center= -4.8D-15, 1.9D-14, -6.5D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.225068 1 C s 20 0.225068 2 C s - 128 -0.225068 8 C s 146 -0.225068 9 C s - 38 0.158721 3 C s 92 0.158721 6 C s - 110 -0.158721 7 C s 164 -0.158721 10 C s - 1 -0.116631 1 C s 19 -0.116631 2 C s - - Vector 13 Occ=2.000000D+00 E=-8.664118D-01 Symmetry=b3u - MO Center= 6.0D-16, 2.1D-14, -7.0D-18, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 0.228786 3 C s 92 -0.228786 6 C s - 110 -0.228786 7 C s 164 0.228786 10 C s - 56 0.200903 4 C s 74 -0.200903 5 C s - 70 -0.156535 4 C px 88 -0.156535 5 C px - 37 -0.116442 3 C s 91 0.116442 6 C s - - Vector 14 Occ=2.000000D+00 E=-8.311151D-01 Symmetry=ag - MO Center= 2.1D-16, -1.2D-14, -6.2D-31, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 -0.245216 4 C s 74 -0.245216 5 C s - 2 0.230239 1 C s 20 0.230239 2 C s - 128 0.230239 8 C s 146 0.230239 9 C s - 55 0.120120 4 C s 73 0.120120 5 C s - 1 -0.116129 1 C s 19 -0.116129 2 C s - - Vector 15 Occ=2.000000D+00 E=-8.079338D-01 Symmetry=b1g - MO Center= 1.1D-14, -2.8D-14, 1.3D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.278294 4 C py 89 -0.278294 5 C py - 38 -0.234156 3 C s 92 0.234156 6 C s - 110 -0.234156 7 C s 164 0.234156 10 C s - 2 0.160401 1 C s 20 -0.160401 2 C s - 128 -0.160401 8 C s 146 0.160401 9 C s - - Vector 16 Occ=2.000000D+00 E=-7.069386D-01 Symmetry=b2u - MO Center= -3.4D-15, 4.9D-17, -9.8D-32, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 -0.187553 3 C s 105 -0.187553 6 C s - 123 0.187553 7 C s 177 0.187553 10 C s - 38 0.186007 3 C s 92 0.186007 6 C s - 110 -0.186007 7 C s 164 -0.186007 10 C s - 59 -0.159216 4 C py 77 -0.159216 5 C py - - Vector 17 Occ=2.000000D+00 E=-6.922595D-01 Symmetry=b3u - MO Center= -8.3D-17, 7.6D-15, 8.6D-31, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 0.200087 4 C s 74 -0.200087 5 C s - 2 0.187968 1 C s 20 -0.187968 2 C s - 128 0.187968 8 C s 146 -0.187968 9 C s - 41 0.167643 3 C py 95 -0.167643 6 C py - 113 0.167643 7 C py 167 -0.167643 10 C py - - Vector 18 Occ=2.000000D+00 E=-6.776450D-01 Symmetry=ag - MO Center= 2.1D-15, -8.9D-15, 9.4D-18, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 0.198951 4 C px 76 -0.198951 5 C px - 38 -0.169188 3 C s 92 -0.169188 6 C s - 110 -0.169188 7 C s 164 -0.169188 10 C s - 69 -0.149017 4 C s 87 -0.149017 5 C s - 56 0.142388 4 C s 74 0.142388 5 C s - - Vector 19 Occ=2.000000D+00 E=-5.925878D-01 Symmetry=b2u - MO Center= -1.8D-15, -1.5D-14, -7.5D-17, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.184156 3 C s 105 0.184156 6 C s - 123 -0.184156 7 C s 177 -0.184156 10 C s - 40 0.154199 3 C px 94 -0.154199 6 C px - 112 0.154199 7 C px 166 -0.154199 10 C px - 4 -0.146139 1 C px 22 0.146139 2 C px - - Vector 20 Occ=2.000000D+00 E=-5.826321D-01 Symmetry=b1g - MO Center= -1.1D-14, 1.8D-16, 1.1D-29, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.341113 3 C s 93 -0.341113 6 C s - 111 0.341113 7 C s 165 -0.341113 10 C s - 3 0.282181 1 C s 21 -0.282181 2 C s - 129 -0.282181 8 C s 147 0.282181 9 C s - 62 0.179657 4 C py 80 -0.179657 5 C py - - Vector 21 Occ=2.000000D+00 E=-5.696387D-01 Symmetry=ag - MO Center= -1.7D-16, 2.4D-15, 1.1D-33, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.214335 1 C py 23 0.214335 2 C py - 131 -0.214335 8 C py 149 -0.214335 9 C py - 41 -0.143046 3 C py 95 -0.143046 6 C py - 113 0.143046 7 C py 167 0.143046 10 C py - 57 -0.141980 4 C s 75 -0.141980 5 C s - - Vector 22 Occ=2.000000D+00 E=-5.178305D-01 Symmetry=b3u - MO Center= -6.8D-15, -5.4D-15, -8.2D-17, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 0.391810 4 C s 75 -0.391810 5 C s - 70 0.227352 4 C px 88 0.227352 5 C px - 40 0.212459 3 C px 94 0.212459 6 C px - 112 0.212459 7 C px 166 0.212459 10 C px - 191 -0.205632 13 H s 196 0.205632 14 H s - - Vector 23 Occ=2.000000D+00 E=-5.138925D-01 Symmetry=ag - MO Center= -2.6D-15, 2.6D-14, -3.2D-16, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 0.248549 4 C px 76 -0.248549 5 C px - 4 0.224525 1 C px 22 -0.224525 2 C px - 130 0.224525 8 C px 148 -0.224525 9 C px - 57 0.150866 4 C s 75 0.150866 5 C s - 181 0.117039 11 H s 186 0.117039 12 H s - - Vector 24 Occ=2.000000D+00 E=-4.874791D-01 Symmetry=b1g - MO Center= -1.9D-13, 1.8D-14, -1.2D-17, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.238252 3 C px 94 0.238252 6 C px - 112 -0.238252 7 C px 166 -0.238252 10 C px - 71 0.225314 4 C py 89 -0.225314 5 C py - 191 -0.193556 13 H s 196 0.193556 14 H s - 201 -0.193556 15 H s 216 0.193556 18 H s - - Vector 25 Occ=2.000000D+00 E=-4.866735D-01 Symmetry=b2u - MO Center= 2.0D-13, -1.7D-15, -1.3D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 59 -0.225386 4 C py 77 -0.225386 5 C py - 41 0.213166 3 C py 95 0.213166 6 C py - 113 0.213166 7 C py 167 0.213166 10 C py - 5 -0.191119 1 C py 23 -0.191119 2 C py - 131 -0.191119 8 C py 149 -0.191119 9 C py - - Vector 26 Occ=2.000000D+00 E=-4.689019D-01 Symmetry=b1u - MO Center= -3.7D-16, 9.6D-15, 6.3D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.242474 4 C pz 78 0.242474 5 C pz - 42 0.165203 3 C pz 96 0.165203 6 C pz - 114 0.165203 7 C pz 168 0.165203 10 C pz - 6 0.135623 1 C pz 24 0.135623 2 C pz - 132 0.135623 8 C pz 150 0.135623 9 C pz - - Vector 27 Occ=2.000000D+00 E=-4.678891D-01 Symmetry=b3u - MO Center= 1.6D-16, -7.9D-15, 4.2D-29, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.218759 1 C py 23 -0.218759 2 C py - 131 -0.218759 8 C py 149 0.218759 9 C py - 181 -0.203065 11 H s 186 0.203065 12 H s - 206 -0.203065 16 H s 211 0.203065 17 H s - 39 -0.197764 3 C s 93 0.197764 6 C s - - Vector 28 Occ=2.000000D+00 E=-4.344238D-01 Symmetry=b2u - MO Center= 4.5D-15, 4.6D-15, 2.8D-17, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.242922 1 C px 22 -0.242922 2 C px - 130 -0.242922 8 C px 148 0.242922 9 C px - 191 -0.149202 13 H s 196 -0.149202 14 H s - 201 0.149202 15 H s 216 0.149202 18 H s - 40 0.146800 3 C px 94 -0.146800 6 C px - - Vector 29 Occ=2.000000D+00 E=-4.012031D-01 Symmetry=b1g - MO Center= -3.6D-15, 6.4D-16, 5.5D-17, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.228797 3 C py 95 -0.228797 6 C py - 113 -0.228797 7 C py 167 0.228797 10 C py - 59 -0.225079 4 C py 77 0.225079 5 C py - 5 0.186602 1 C py 23 -0.186602 2 C py - 131 0.186602 8 C py 149 -0.186602 9 C py - - Vector 30 Occ=2.000000D+00 E=-3.984815D-01 Symmetry=b3g - MO Center= -4.1D-15, -7.0D-15, 9.8D-16, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.236254 1 C pz 24 0.236254 2 C pz - 132 -0.236254 8 C pz 150 -0.236254 9 C pz - 42 0.156053 3 C pz 96 0.156053 6 C pz - 114 -0.156053 7 C pz 168 -0.156053 10 C pz - 9 0.136080 1 C pz 27 0.136080 2 C pz - - Vector 31 Occ=2.000000D+00 E=-3.931837D-01 Symmetry=ag - MO Center= 1.6D-15, -7.3D-15, -5.1D-18, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 0.279827 4 C px 76 -0.279827 5 C px - 191 0.170053 13 H s 196 0.170053 14 H s - 201 0.170053 15 H s 216 0.170053 18 H s - 4 -0.166742 1 C px 22 0.166742 2 C px - 130 -0.166742 8 C px 148 0.166742 9 C px - - Vector 32 Occ=2.000000D+00 E=-3.498915D-01 Symmetry=b2g - MO Center= 1.8D-16, 8.1D-15, -2.6D-16, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.233309 3 C pz 96 -0.233309 6 C pz - 114 -0.233309 7 C pz 168 0.233309 10 C pz - 60 0.195173 4 C pz 78 -0.195173 5 C pz - 45 0.146720 3 C pz 99 -0.146720 6 C pz - 117 -0.146720 7 C pz 171 0.146720 10 C pz - - Vector 33 Occ=2.000000D+00 E=-3.009290D-01 Symmetry=b1u - MO Center= -2.5D-15, -1.5D-15, 2.7D-16, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.269825 4 C pz 78 0.269825 5 C pz - 6 -0.233879 1 C pz 24 -0.233879 2 C pz - 132 -0.233879 8 C pz 150 -0.233879 9 C pz - 63 0.190726 4 C pz 81 0.190726 5 C pz - 9 -0.160698 1 C pz 27 -0.160698 2 C pz - - Vector 34 Occ=2.000000D+00 E=-2.719815D-01 Symmetry=au - MO Center= 2.5D-15, -5.0D-15, 6.2D-17, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.254755 3 C pz 96 -0.254755 6 C pz - 114 0.254755 7 C pz 168 -0.254755 10 C pz - 45 0.185860 3 C pz 99 -0.185860 6 C pz - 117 0.185860 7 C pz 171 -0.185860 10 C pz - 6 -0.168094 1 C pz 24 0.168094 2 C pz - - Vector 35 Occ=0.000000D+00 E=-1.977198D-02 Symmetry=b3g - MO Center= 1.8D-15, -1.3D-15, 2.8D-17, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.284777 3 C pz 99 0.284777 6 C pz - 117 -0.284777 7 C pz 171 -0.284777 10 C pz - 42 0.257043 3 C pz 96 0.257043 6 C pz - 114 -0.257043 7 C pz 168 -0.257043 10 C pz - 54 0.253284 3 C pz 108 0.253284 6 C pz - - Vector 36 Occ=0.000000D+00 E= 7.797723D-03 Symmetry=b2g - MO Center= 2.4D-15, -2.9D-15, 4.5D-17, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.404959 4 C pz 90 -0.404959 5 C pz - 18 0.374199 1 C pz 36 -0.374199 2 C pz - 144 0.374199 8 C pz 162 -0.374199 9 C pz - 63 0.341466 4 C pz 81 -0.341466 5 C pz - 9 0.282206 1 C pz 27 -0.282206 2 C pz - - Vector 37 Occ=0.000000D+00 E= 1.935432D-02 Symmetry=ag - MO Center= 5.6D-14, -1.7D-14, -1.8D-16, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 8.485925 4 C s 87 8.485925 5 C s - 51 -5.140007 3 C s 105 -5.140007 6 C s - 123 -5.140007 7 C s 177 -5.140007 10 C s - 70 -2.887621 4 C px 88 2.887621 5 C px - 53 -1.301835 3 C py 107 -1.301835 6 C py - - Vector 38 Occ=0.000000D+00 E= 2.527358D-02 Symmetry=b2u - MO Center= -2.6D-15, 2.5D-13, -1.0D-17, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.197089 1 C s 33 6.197089 2 C s - 141 -6.197089 8 C s 159 -6.197089 9 C s - 51 -4.505952 3 C s 105 -4.505952 6 C s - 123 4.505952 7 C s 177 4.505952 10 C s - 53 2.933220 3 C py 107 2.933220 6 C py - - Vector 39 Occ=0.000000D+00 E= 2.619576D-02 Symmetry=b3u - MO Center= 4.0D-12, 1.6D-12, 1.7D-15, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 5.709324 4 C px 88 5.709324 5 C px - 51 3.771448 3 C s 105 -3.771448 6 C s - 123 -3.771448 7 C s 177 3.771448 10 C s - 15 -3.694016 1 C s 33 3.694016 2 C s - 141 -3.694016 8 C s 159 3.694016 9 C s - - Vector 40 Occ=0.000000D+00 E= 3.760493D-02 Symmetry=b1u - MO Center= -2.2D-14, 6.9D-15, -5.7D-14, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 0.746533 3 C pz 108 0.746533 6 C pz - 126 0.746533 7 C pz 180 0.746533 10 C pz - 72 -0.662769 4 C pz 90 -0.662769 5 C pz - 63 -0.252589 4 C pz 81 -0.252589 5 C pz - 18 -0.245783 1 C pz 36 -0.245783 2 C pz - - Vector 41 Occ=0.000000D+00 E= 4.674617D-02 Symmetry=b1g - MO Center= -3.3D-15, -1.3D-12, -8.9D-17, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 9.863100 4 C py 89 -9.863100 5 C py - 15 -6.270202 1 C s 33 6.270202 2 C s - 141 6.270202 8 C s 159 -6.270202 9 C s - 53 4.912068 3 C py 107 -4.912068 6 C py - 125 -4.912068 7 C py 179 4.912068 10 C py - - Vector 42 Occ=0.000000D+00 E= 4.732363D-02 Symmetry=ag - MO Center= -2.1D-11, -2.5D-12, 5.8D-14, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 11.656246 3 C s 105 11.656246 6 C s - 123 11.656246 7 C s 177 11.656246 10 C s - 69 -9.746772 4 C s 87 -9.746772 5 C s - 15 -6.809532 1 C s 33 -6.809532 2 C s - 141 -6.809532 8 C s 159 -6.809532 9 C s - - Vector 43 Occ=0.000000D+00 E= 6.663386D-02 Symmetry=ag - MO Center= -1.5D-12, -3.6D-12, -2.6D-14, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 14.403066 4 C s 87 14.403066 5 C s - 51 -7.604122 3 C s 105 -7.604122 6 C s - 123 -7.604122 7 C s 177 -7.604122 10 C s - 70 -3.044374 4 C px 88 3.044374 5 C px - 53 -1.912244 3 C py 107 -1.912244 6 C py - - Vector 44 Occ=0.000000D+00 E= 7.808421D-02 Symmetry=b3u - MO Center= 2.3D-11, 1.5D-14, 8.5D-15, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 15.364411 1 C s 33 -15.364411 2 C s - 141 15.364411 8 C s 159 -15.364411 9 C s - 69 11.688178 4 C s 87 -11.688178 5 C s - 70 10.367984 4 C px 88 10.367984 5 C px - 51 5.357111 3 C s 105 -5.357111 6 C s - - Vector 45 Occ=0.000000D+00 E= 7.837250D-02 Symmetry=b2u - MO Center= 2.2D-13, 1.1D-11, -2.7D-16, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 17.477364 3 C s 105 17.477364 6 C s - 123 -17.477364 7 C s 177 -17.477364 10 C s - 15 -7.895568 1 C s 33 -7.895568 2 C s - 141 7.895568 8 C s 159 7.895568 9 C s - 71 6.477319 4 C py 89 6.477319 5 C py - - Vector 46 Occ=0.000000D+00 E= 8.239815D-02 Symmetry=b1u - MO Center= 1.5D-17, -1.4D-16, 2.6D-14, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.307909 1 C pz 36 0.307909 2 C pz - 144 0.307909 8 C pz 162 0.307909 9 C pz - 54 0.291085 3 C pz 108 0.291085 6 C pz - 126 0.291085 7 C pz 180 0.291085 10 C pz - 45 -0.251852 3 C pz 99 -0.251852 6 C pz - - Vector 47 Occ=0.000000D+00 E= 9.110755D-02 Symmetry=b2g - MO Center= 1.4D-14, -8.7D-16, -1.1D-14, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 4.165646 4 C pz 90 -4.165646 5 C pz - 54 -2.323450 3 C pz 108 2.323450 6 C pz - 126 2.323450 7 C pz 180 -2.323450 10 C pz - 18 -0.966564 1 C pz 36 0.966564 2 C pz - 144 -0.966564 8 C pz 162 0.966564 9 C pz - - Vector 48 Occ=0.000000D+00 E= 1.024957D-01 Symmetry=b2u - MO Center= 2.6D-12, -1.1D-11, -2.0D-13, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.143070 1 C s 33 7.143070 2 C s - 141 -7.143070 8 C s 159 -7.143070 9 C s - 71 4.374527 4 C py 89 4.374527 5 C py - 53 2.636020 3 C py 107 2.636020 6 C py - 125 2.636020 7 C py 179 2.636020 10 C py - - Vector 49 Occ=0.000000D+00 E= 1.061528D-01 Symmetry=b3g - MO Center= 1.3D-14, -2.5D-14, 2.0D-13, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.624001 1 C pz 36 0.624001 2 C pz - 144 -0.624001 8 C pz 162 -0.624001 9 C pz - 9 -0.242688 1 C pz 27 -0.242688 2 C pz - 135 0.242688 8 C pz 153 0.242688 9 C pz - 54 -0.161234 3 C pz 108 -0.161234 6 C pz - - Vector 50 Occ=0.000000D+00 E= 1.144112D-01 Symmetry=au - MO Center= -1.6D-14, 7.0D-15, 1.0D-14, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.735639 1 C pz 36 -1.735639 2 C pz - 144 -1.735639 8 C pz 162 1.735639 9 C pz - 54 0.703873 3 C pz 108 -0.703873 6 C pz - 126 0.703873 7 C pz 180 -0.703873 10 C pz - 45 0.257026 3 C pz 99 -0.257026 6 C pz - - Vector 51 Occ=0.000000D+00 E= 1.198778D-01 Symmetry=b1g - MO Center= -1.7D-12, 5.1D-12, -5.0D-15, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -10.502438 3 C py 107 10.502438 6 C py - 125 10.502438 7 C py 179 -10.502438 10 C py - 16 9.600099 1 C px 34 9.600099 2 C px - 142 -9.600099 8 C px 160 -9.600099 9 C px - 51 5.716944 3 C s 105 -5.716944 6 C s - - Vector 52 Occ=0.000000D+00 E= 1.290491D-01 Symmetry=b3u - MO Center= 9.7D-12, 4.2D-12, -1.0D-15, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 7.110587 3 C s 105 -7.110587 6 C s - 123 -7.110587 7 C s 177 7.110587 10 C s - 15 -3.741076 1 C s 33 3.741076 2 C s - 141 -3.741076 8 C s 159 3.741076 9 C s - 69 3.664037 4 C s 87 -3.664037 5 C s - - Vector 53 Occ=0.000000D+00 E= 1.340017D-01 Symmetry=ag - MO Center= -6.5D-12, -5.7D-13, -1.8D-15, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 9.148169 4 C s 87 9.148169 5 C s - 51 -6.822926 3 C s 105 -6.822926 6 C s - 123 -6.822926 7 C s 177 -6.822926 10 C s - 52 -2.481562 3 C px 106 2.481562 6 C px - 124 2.481562 7 C px 178 -2.481562 10 C px - - Vector 54 Occ=0.000000D+00 E= 1.515873D-01 Symmetry=b1u - MO Center= 2.3D-14, 3.1D-14, -3.2D-14, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.772715 1 C pz 36 0.772715 2 C pz - 144 0.772715 8 C pz 162 0.772715 9 C pz - 54 -0.587334 3 C pz 108 -0.587334 6 C pz - 126 -0.587334 7 C pz 180 -0.587334 10 C pz - 72 -0.314051 4 C pz 90 -0.314051 5 C pz - - Vector 55 Occ=0.000000D+00 E= 1.540504D-01 Symmetry=au - MO Center= 1.7D-15, 1.0D-15, -4.0D-15, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 0.780702 3 C pz 108 -0.780702 6 C pz - 126 0.780702 7 C pz 180 -0.780702 10 C pz - 9 0.441165 1 C pz 27 -0.441165 2 C pz - 135 -0.441165 8 C pz 153 0.441165 9 C pz - 18 -0.414468 1 C pz 36 0.414468 2 C pz - - Vector 56 Occ=0.000000D+00 E= 1.605522D-01 Symmetry=ag - MO Center= -6.2D-12, 2.7D-12, 3.2D-14, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 21.415946 3 C s 105 21.415946 6 C s - 123 21.415946 7 C s 177 21.415946 10 C s - 15 -16.157133 1 C s 33 -16.157133 2 C s - 141 -16.157133 8 C s 159 -16.157133 9 C s - 69 -10.889498 4 C s 87 -10.889498 5 C s - - Vector 57 Occ=0.000000D+00 E= 1.608802D-01 Symmetry=b1g - MO Center= 2.6D-11, -5.4D-11, -7.8D-16, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 19.570494 4 C py 89 -19.570494 5 C py - 15 -15.349936 1 C s 33 15.349936 2 C s - 141 15.349936 8 C s 159 -15.349936 9 C s - 51 13.223955 3 C s 105 -13.223955 6 C s - 123 13.223955 7 C s 177 -13.223955 10 C s - - Vector 58 Occ=0.000000D+00 E= 1.689923D-01 Symmetry=b2g - MO Center= -2.7D-14, -7.4D-16, 2.4D-15, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 3.082845 1 C pz 36 -3.082845 2 C pz - 144 3.082845 8 C pz 162 -3.082845 9 C pz - 72 -2.581916 4 C pz 90 2.581916 5 C pz - 54 1.966240 3 C pz 108 -1.966240 6 C pz - 126 -1.966240 7 C pz 180 1.966240 10 C pz - - Vector 59 Occ=0.000000D+00 E= 1.734131D-01 Symmetry=b1u - MO Center= -4.8D-15, 2.5D-15, -3.5D-16, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 2.516102 4 C pz 90 2.516102 5 C pz - 54 -1.726208 3 C pz 108 -1.726208 6 C pz - 126 -1.726208 7 C pz 180 -1.726208 10 C pz - 63 -0.476045 4 C pz 81 -0.476045 5 C pz - 18 0.439437 1 C pz 36 0.439437 2 C pz - - Vector 60 Occ=0.000000D+00 E= 1.748865D-01 Symmetry=b3u - MO Center= -3.2D-12, 1.3D-11, 3.5D-16, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 8.333553 1 C s 33 -8.333553 2 C s - 141 8.333553 8 C s 159 -8.333553 9 C s - 70 -7.841948 4 C px 88 -7.841948 5 C px - 53 -6.723958 3 C py 107 6.723958 6 C py - 125 -6.723958 7 C py 179 6.723958 10 C py - - Vector 61 Occ=0.000000D+00 E= 1.798713D-01 Symmetry=ag - MO Center= 4.0D-12, 2.6D-12, -4.8D-16, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 36.868408 4 C s 87 36.868408 5 C s - 51 -28.992633 3 C s 105 -28.992633 6 C s - 123 -28.992633 7 C s 177 -28.992633 10 C s - 15 10.057731 1 C s 33 10.057731 2 C s - 141 10.057731 8 C s 159 10.057731 9 C s - - Vector 62 Occ=0.000000D+00 E= 1.810433D-01 Symmetry=b2u - MO Center= -1.5D-13, 7.6D-13, 4.0D-15, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 3.175727 3 C px 106 -3.175727 6 C px - 124 3.175727 7 C px 178 -3.175727 10 C px - 16 3.137236 1 C px 34 -3.137236 2 C px - 142 -3.137236 8 C px 160 3.137236 9 C px - 71 2.773756 4 C py 89 2.773756 5 C py - - Vector 63 Occ=0.000000D+00 E= 1.921656D-01 Symmetry=b3g - MO Center= 2.0D-15, -2.4D-14, -3.3D-14, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 2.128107 3 C pz 108 2.128107 6 C pz - 126 -2.128107 7 C pz 180 -2.128107 10 C pz - 18 -1.151057 1 C pz 36 -1.151057 2 C pz - 144 1.151057 8 C pz 162 1.151057 9 C pz - 45 -0.367169 3 C pz 99 -0.367169 6 C pz - - Vector 64 Occ=0.000000D+00 E= 1.961805D-01 Symmetry=b3u - MO Center= -4.1D-12, 3.5D-11, 1.8D-17, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 45.775411 1 C s 33 -45.775411 2 C s - 141 45.775411 8 C s 159 -45.775411 9 C s - 69 35.377201 4 C s 87 -35.377201 5 C s - 17 10.094694 1 C py 35 -10.094694 2 C py - 143 -10.094694 8 C py 161 10.094694 9 C py - - Vector 65 Occ=0.000000D+00 E= 1.962074D-01 Symmetry=b2u - MO Center= -1.9D-11, -1.6D-12, 2.9D-14, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 41.090601 3 C s 105 41.090601 6 C s - 123 -41.090601 7 C s 177 -41.090601 10 C s - 15 -26.992321 1 C s 33 -26.992321 2 C s - 141 26.992321 8 C s 159 26.992321 9 C s - 52 10.769833 3 C px 106 -10.769833 6 C px - - Vector 66 Occ=0.000000D+00 E= 2.187345D-01 Symmetry=b2u - MO Center= -5.7D-12, -9.9D-13, 7.3D-17, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 17.310065 3 C s 105 17.310065 6 C s - 123 -17.310065 7 C s 177 -17.310065 10 C s - 71 5.646370 4 C py 89 5.646370 5 C py - 15 -4.367836 1 C s 33 -4.367836 2 C s - 53 4.377873 3 C py 107 4.377873 6 C py - - Vector 67 Occ=0.000000D+00 E= 2.233143D-01 Symmetry=b3u - MO Center= 8.3D-11, -4.1D-10, -1.8D-15, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 22.977243 1 C s 33 -22.977243 2 C s - 141 22.977243 8 C s 159 -22.977243 9 C s - 69 22.173411 4 C s 87 -22.173411 5 C s - 70 14.876067 4 C px 88 14.876067 5 C px - 51 12.331897 3 C s 105 -12.331897 6 C s - - Vector 68 Occ=0.000000D+00 E= 2.253003D-01 Symmetry=b1g - MO Center= -5.1D-14, 4.1D-10, -7.5D-17, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 29.923737 4 C py 89 -29.923737 5 C py - 16 -24.768329 1 C px 34 -24.768329 2 C px - 142 24.768329 8 C px 160 24.768329 9 C px - 53 22.464138 3 C py 107 -22.464138 6 C py - 125 -22.464138 7 C py 179 22.464138 10 C py - - Vector 69 Occ=0.000000D+00 E= 2.265683D-01 Symmetry=ag - MO Center= -5.5D-11, -1.7D-13, -9.8D-16, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 20.174160 4 C s 87 20.174160 5 C s - 51 -7.139435 3 C s 105 -7.139435 6 C s - 123 -7.139435 7 C s 177 -7.139435 10 C s - 53 -4.416998 3 C py 107 -4.416998 6 C py - 125 4.416998 7 C py 179 4.416998 10 C py - - Vector 70 Occ=0.000000D+00 E= 2.326687D-01 Symmetry=ag - MO Center= -3.6D-11, 1.4D-12, 3.0D-16, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 19.590211 4 C s 87 19.590211 5 C s - 51 -16.367800 3 C s 105 -16.367800 6 C s - 123 -16.367800 7 C s 177 -16.367800 10 C s - 15 6.613135 1 C s 33 6.613135 2 C s - 141 6.613135 8 C s 159 6.613135 9 C s - - Vector 71 Occ=0.000000D+00 E= 2.374505D-01 Symmetry=au - MO Center= -2.5D-15, -4.0D-14, -2.0D-16, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 4.205743 1 C pz 36 -4.205743 2 C pz - 144 -4.205743 8 C pz 162 4.205743 9 C pz - 54 3.694512 3 C pz 108 -3.694512 6 C pz - 126 3.694512 7 C pz 180 -3.694512 10 C pz - 9 -0.400096 1 C pz 27 0.400096 2 C pz - - Vector 72 Occ=0.000000D+00 E= 2.502507D-01 Symmetry=b2g - MO Center= 4.2D-14, 8.3D-15, 2.6D-15, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 12.073817 4 C pz 90 -12.073817 5 C pz - 54 -4.199063 3 C pz 108 4.199063 6 C pz - 126 4.199063 7 C pz 180 -4.199063 10 C pz - 18 -1.840156 1 C pz 36 1.840156 2 C pz - 144 -1.840156 8 C pz 162 1.840156 9 C pz - - Vector 73 Occ=0.000000D+00 E= 2.588871D-01 Symmetry=b2u - MO Center= -4.6D-13, -7.0D-13, 2.5D-16, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 14.073816 3 C s 105 14.073816 6 C s - 123 -14.073816 7 C s 177 -14.073816 10 C s - 71 10.878670 4 C py 89 10.878670 5 C py - 53 5.069522 3 C py 107 5.069522 6 C py - 125 5.069522 7 C py 179 5.069522 10 C py - - Vector 74 Occ=0.000000D+00 E= 2.613280D-01 Symmetry=b1g - MO Center= -2.8D-13, -7.2D-12, -1.7D-16, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 36.987180 4 C py 89 -36.987180 5 C py - 53 22.120404 3 C py 107 -22.120404 6 C py - 125 -22.120404 7 C py 179 22.120404 10 C py - 16 -17.413144 1 C px 34 -17.413144 2 C px - 142 17.413144 8 C px 160 17.413144 9 C px - - Vector 75 Occ=0.000000D+00 E= 2.632050D-01 Symmetry=b2g - MO Center= -7.4D-16, 4.8D-15, 4.7D-16, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 2.210627 4 C pz 90 -2.210627 5 C pz - 18 -1.475521 1 C pz 36 1.475521 2 C pz - 144 -1.475521 8 C pz 162 1.475521 9 C pz - 54 -1.437785 3 C pz 108 1.437785 6 C pz - 126 1.437785 7 C pz 180 -1.437785 10 C pz - - Vector 76 Occ=0.000000D+00 E= 2.753338D-01 Symmetry=b3u - MO Center= -1.5D-12, 1.1D-12, 1.7D-16, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 34.817979 4 C px 88 34.817979 5 C px - 16 -23.574946 1 C px 34 -23.574946 2 C px - 142 -23.574946 8 C px 160 -23.574946 9 C px - 53 22.905112 3 C py 107 -22.905112 6 C py - 125 22.905112 7 C py 179 -22.905112 10 C py - - Vector 77 Occ=0.000000D+00 E= 2.777856D-01 Symmetry=ag - MO Center= 7.8D-12, 2.1D-13, 1.8D-15, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 37.181973 4 C s 87 37.181973 5 C s - 51 -17.015342 3 C s 105 -17.015342 6 C s - 123 -17.015342 7 C s 177 -17.015342 10 C s - 70 -8.451059 4 C px 88 8.451059 5 C px - 53 -5.787478 3 C py 107 -5.787478 6 C py - - Vector 78 Occ=0.000000D+00 E= 2.905322D-01 Symmetry=b2u - MO Center= 1.4D-11, -1.1D-12, -2.5D-16, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 5.922836 4 C py 89 5.922836 5 C py - 53 -4.625257 3 C py 107 -4.625257 6 C py - 125 -4.625257 7 C py 179 -4.625257 10 C py - 16 -2.592297 1 C px 34 2.592297 2 C px - 142 2.592297 8 C px 160 -2.592297 9 C px - - Vector 79 Occ=0.000000D+00 E= 3.019409D-01 Symmetry=b3u - MO Center= 1.0D-11, -3.7D-10, 3.3D-16, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 87.225358 4 C px 88 87.225358 5 C px - 53 47.932638 3 C py 107 -47.932638 6 C py - 125 47.932638 7 C py 179 -47.932638 10 C py - 16 -39.798202 1 C px 34 -39.798202 2 C px - 142 -39.798202 8 C px 160 -39.798202 9 C px - - Vector 80 Occ=0.000000D+00 E= 3.085051D-01 Symmetry=b1g - MO Center= -1.7D-11, 3.7D-10, 2.4D-17, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 33.841749 3 C py 107 -33.841749 6 C py - 125 -33.841749 7 C py 179 33.841749 10 C py - 71 33.474877 4 C py 89 -33.474877 5 C py - 16 -28.541959 1 C px 34 -28.541959 2 C px - 142 28.541959 8 C px 160 28.541959 9 C px - - Vector 81 Occ=0.000000D+00 E= 3.245553D-01 Symmetry=b2u - MO Center= -2.2D-11, -7.5D-12, -2.7D-16, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 29.275852 3 C s 105 29.275852 6 C s - 123 -29.275852 7 C s 177 -29.275852 10 C s - 15 -17.527592 1 C s 33 -17.527592 2 C s - 141 17.527592 8 C s 159 17.527592 9 C s - 52 9.099637 3 C px 106 -9.099637 6 C px - - Vector 82 Occ=0.000000D+00 E= 3.328406D-01 Symmetry=b1g - MO Center= 4.0D-11, -3.9D-11, 7.2D-17, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 18.000523 4 C py 89 -18.000523 5 C py - 51 13.912025 3 C s 105 -13.912025 6 C s - 123 13.912025 7 C s 177 -13.912025 10 C s - 15 -13.149309 1 C s 33 13.149309 2 C s - 141 13.149309 8 C s 159 -13.149309 9 C s - - Vector 83 Occ=0.000000D+00 E= 3.383178D-01 Symmetry=b3u - MO Center= -2.4D-12, 1.8D-11, -2.0D-15, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 6.723022 4 C s 87 -6.723022 5 C s - 15 5.139491 1 C s 33 -5.139491 2 C s - 141 5.139491 8 C s 159 -5.139491 9 C s - 17 3.790619 1 C py 35 -3.790619 2 C py - 143 -3.790619 8 C py 161 3.790619 9 C py - - Vector 84 Occ=0.000000D+00 E= 3.451122D-01 Symmetry=ag - MO Center= -1.1D-12, -8.1D-13, 3.9D-17, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 4.477615 4 C s 87 4.477615 5 C s - 15 -1.828278 1 C s 33 -1.828278 2 C s - 141 -1.828278 8 C s 159 -1.828278 9 C s - 39 -1.743026 3 C s 93 -1.743026 6 C s - 111 -1.743026 7 C s 165 -1.743026 10 C s - - Vector 85 Occ=0.000000D+00 E= 3.543170D-01 Symmetry=b1g - MO Center= -1.4D-11, -3.9D-11, -4.3D-16, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 54.045912 3 C py 107 -54.045912 6 C py - 125 -54.045912 7 C py 179 54.045912 10 C py - 16 -42.465487 1 C px 34 -42.465487 2 C px - 71 42.398425 4 C py 89 -42.398425 5 C py - 142 42.465487 8 C px 160 42.465487 9 C px - - Vector 86 Occ=0.000000D+00 E= 3.615061D-01 Symmetry=b3u - MO Center= 1.8D-10, 5.6D-11, -6.0D-16, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 26.552360 4 C s 87 -26.552360 5 C s - 15 25.904645 1 C s 33 -25.904645 2 C s - 141 25.904645 8 C s 159 -25.904645 9 C s - 51 11.273092 3 C s 105 -11.273092 6 C s - 123 -11.273092 7 C s 177 11.273092 10 C s - - Vector 87 Occ=0.000000D+00 E= 3.665074D-01 Symmetry=ag - MO Center= -1.8D-10, 8.2D-12, 2.1D-16, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 34.390925 3 C s 105 34.390925 6 C s - 123 34.390925 7 C s 177 34.390925 10 C s - 69 -33.623889 4 C s 87 -33.623889 5 C s - 15 -17.652243 1 C s 33 -17.652243 2 C s - 141 -17.652243 8 C s 159 -17.652243 9 C s - - Vector 88 Occ=0.000000D+00 E= 3.903957D-01 Symmetry=b3u - MO Center= 1.0D-11, 1.4D-08, 1.0D-16, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 39.804049 1 C s 33 -39.804049 2 C s - 141 39.804049 8 C s 159 -39.804049 9 C s - 69 27.570727 4 C s 87 -27.570727 5 C s - 70 19.114709 4 C px 88 19.114709 5 C px - 16 -15.406068 1 C px 34 -15.406068 2 C px - - Vector 89 Occ=0.000000D+00 E= 3.904051D-01 Symmetry=b1g - MO Center= -1.0D-12, -1.4D-08, -5.6D-17, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 16.775461 3 C py 107 -16.775461 6 C py - 125 -16.775461 7 C py 179 16.775461 10 C py - 16 -9.487215 1 C px 34 -9.487215 2 C px - 142 9.487215 8 C px 160 9.487215 9 C px - 71 5.657890 4 C py 89 -5.657890 5 C py - - Vector 90 Occ=0.000000D+00 E= 4.041830D-01 Symmetry=ag - MO Center= -1.3D-11, -3.7D-11, -1.2D-16, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 14.986757 4 C s 87 14.986757 5 C s - 51 -5.944094 3 C s 105 -5.944094 6 C s - 123 -5.944094 7 C s 177 -5.944094 10 C s - 57 -5.309084 4 C s 75 -5.309084 5 C s - 44 2.420205 3 C py 52 -2.417275 3 C px - - Vector 91 Occ=0.000000D+00 E= 4.155647D-01 Symmetry=b2u - MO Center= -1.7D-12, 3.5D-11, 2.5D-16, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 27.854658 3 C s 105 27.854658 6 C s - 123 -27.854658 7 C s 177 -27.854658 10 C s - 15 -17.914202 1 C s 33 -17.914202 2 C s - 141 17.914202 8 C s 159 17.914202 9 C s - 52 8.031403 3 C px 106 -8.031403 6 C px - - Vector 92 Occ=0.000000D+00 E= 4.426649D-01 Symmetry=b2u - MO Center= 4.9D-12, 1.5D-13, -1.6D-17, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 5.324196 3 C s 105 5.324196 6 C s - 123 -5.324196 7 C s 177 -5.324196 10 C s - 52 4.008237 3 C px 106 -4.008237 6 C px - 124 4.008237 7 C px 178 -4.008237 10 C px - 71 3.528422 4 C py 89 3.528422 5 C py - - Vector 93 Occ=0.000000D+00 E= 5.485115D-01 Symmetry=b3u - MO Center= 3.6D-15, 5.6D-13, 8.0D-17, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 10.141347 1 C s 33 -10.141347 2 C s - 141 10.141347 8 C s 159 -10.141347 9 C s - 69 9.497504 4 C s 87 -9.497504 5 C s - 57 -7.183578 4 C s 75 7.183578 5 C s - 3 4.534546 1 C s 21 -4.534546 2 C s - - Vector 94 Occ=0.000000D+00 E= 5.661486D-01 Symmetry=b1g - MO Center= -5.6D-13, -1.2D-14, 8.5D-19, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 5.785735 3 C s 93 -5.785735 6 C s - 111 5.785735 7 C s 165 -5.785735 10 C s - 3 3.886247 1 C s 21 -3.886247 2 C s - 129 -3.886247 8 C s 147 3.886247 9 C s - 71 3.025406 4 C py 89 -3.025406 5 C py - - Vector 95 Occ=0.000000D+00 E= 5.692614D-01 Symmetry=ag - MO Center= 6.1D-13, -9.5D-13, 1.0D-16, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 2.026545 4 C px 88 -2.026545 5 C px - 57 -1.528658 4 C s 75 -1.528658 5 C s - 44 0.790975 3 C py 98 0.790975 6 C py - 116 -0.790975 7 C py 170 -0.790975 10 C py - 39 0.762803 3 C s 93 0.762803 6 C s - - Vector 96 Occ=0.000000D+00 E= 5.958764D-01 Symmetry=b2u - MO Center= 1.5D-13, -5.3D-14, -5.9D-17, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 7.108352 3 C s 105 7.108352 6 C s - 123 -7.108352 7 C s 177 -7.108352 10 C s - 15 -3.193931 1 C s 33 -3.193931 2 C s - 141 3.193931 8 C s 159 3.193931 9 C s - 52 2.169959 3 C px 106 -2.169959 6 C px - - Vector 97 Occ=0.000000D+00 E= 6.054451D-01 Symmetry=b3u - MO Center= -1.2D-12, 1.5D-12, 4.2D-17, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 17.442752 4 C px 88 17.442752 5 C px - 53 12.033822 3 C py 107 -12.033822 6 C py - 125 12.033822 7 C py 179 -12.033822 10 C py - 69 -9.274182 4 C s 87 9.274182 5 C s - 16 -8.574945 1 C px 34 -8.574945 2 C px - - Vector 98 Occ=0.000000D+00 E= 6.204173D-01 Symmetry=b1g - MO Center= 1.5D-12, 6.7D-12, 1.0D-16, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 18.373778 3 C py 107 -18.373778 6 C py - 125 -18.373778 7 C py 179 18.373778 10 C py - 16 -14.029806 1 C px 34 -14.029806 2 C px - 142 14.029806 8 C px 160 14.029806 9 C px - 39 -8.457824 3 C s 93 8.457824 6 C s - - Vector 99 Occ=0.000000D+00 E= 6.329776D-01 Symmetry=ag - MO Center= -7.8D-13, -1.4D-13, -1.7D-16, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 9.747174 4 C s 87 9.747174 5 C s - 51 -5.668984 3 C s 105 -5.668984 6 C s - 123 -5.668984 7 C s 177 -5.668984 10 C s - 52 -1.913822 3 C px 106 1.913822 6 C px - 124 1.913822 7 C px 178 -1.913822 10 C px - - Vector 100 Occ=0.000000D+00 E= 6.811860D-01 Symmetry=b1u - MO Center= -3.4D-16, 1.7D-14, -5.4D-17, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.415541 3 C pz 99 0.415541 6 C pz - 117 0.415541 7 C pz 171 0.415541 10 C pz - 42 -0.358262 3 C pz 96 -0.358262 6 C pz - 114 -0.358262 7 C pz 168 -0.358262 10 C pz - 60 -0.331887 4 C pz 78 -0.331887 5 C pz - - Vector 101 Occ=0.000000D+00 E= 6.996244D-01 Symmetry=b3g - MO Center= 4.9D-18, -1.7D-14, 2.4D-18, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.503371 1 C pz 27 0.503371 2 C pz - 135 -0.503371 8 C pz 153 -0.503371 9 C pz - 6 -0.443338 1 C pz 24 -0.443338 2 C pz - 132 0.443338 8 C pz 150 0.443338 9 C pz - 45 0.350933 3 C pz 99 0.350933 6 C pz - - Vector 102 Occ=0.000000D+00 E= 7.000557D-01 Symmetry=b3u - MO Center= -6.0D-12, -8.9D-13, -5.4D-15, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 19.835932 4 C px 88 19.835932 5 C px - 16 -12.287062 1 C px 34 -12.287062 2 C px - 142 -12.287062 8 C px 160 -12.287062 9 C px - 15 11.256637 1 C s 33 -11.256637 2 C s - 141 11.256637 8 C s 159 -11.256637 9 C s - - Vector 103 Occ=0.000000D+00 E= 7.304994D-01 Symmetry=ag - MO Center= 4.2D-12, -1.9D-11, -8.5D-16, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 16.725826 4 C s 87 16.725826 5 C s - 51 -6.892769 3 C s 105 -6.892769 6 C s - 123 -6.892769 7 C s 177 -6.892769 10 C s - 53 -3.644739 3 C py 107 -3.644739 6 C py - 125 3.644739 7 C py 179 3.644739 10 C py - - Vector 104 Occ=0.000000D+00 E= 7.317160D-01 Symmetry=b2g - MO Center= -1.8D-15, -3.5D-16, 6.9D-15, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 1.595939 4 C pz 90 -1.595939 5 C pz - 45 -0.970356 3 C pz 99 0.970356 6 C pz - 117 0.970356 7 C pz 171 -0.970356 10 C pz - 42 0.504648 3 C pz 63 0.506705 4 C pz - 81 -0.506705 5 C pz 96 -0.504648 6 C pz - - Vector 105 Occ=0.000000D+00 E= 7.341999D-01 Symmetry=b1u - MO Center= -2.2D-15, 1.3D-16, 6.4D-16, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.811074 3 C pz 99 0.811074 6 C pz - 117 0.811074 7 C pz 171 0.811074 10 C pz - 9 -0.689896 1 C pz 27 -0.689896 2 C pz - 135 -0.689896 8 C pz 153 -0.689896 9 C pz - 54 -0.666950 3 C pz 108 -0.666950 6 C pz - - Vector 106 Occ=0.000000D+00 E= 7.550886D-01 Symmetry=au - MO Center= 2.0D-16, -9.9D-16, 3.7D-17, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.902202 1 C pz 27 -0.902202 2 C pz - 135 -0.902202 8 C pz 153 0.902202 9 C pz - 18 -0.656024 1 C pz 36 0.656024 2 C pz - 144 0.656024 8 C pz 162 -0.656024 9 C pz - 6 -0.453924 1 C pz 24 0.453924 2 C pz - - Vector 107 Occ=0.000000D+00 E= 7.616654D-01 Symmetry=b2u - MO Center= 1.2D-13, 2.0D-11, -1.2D-17, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 22.753831 3 C s 105 22.753831 6 C s - 123 -22.753831 7 C s 177 -22.753831 10 C s - 15 -12.583553 1 C s 33 -12.583553 2 C s - 141 12.583553 8 C s 159 12.583553 9 C s - 71 7.853946 4 C py 89 7.853946 5 C py - - Vector 108 Occ=0.000000D+00 E= 7.717046D-01 Symmetry=ag - MO Center= -4.6D-14, -1.0D-12, -1.3D-16, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 24.958603 4 C s 87 24.958603 5 C s - 51 -21.057664 3 C s 105 -21.057664 6 C s - 123 -21.057664 7 C s 177 -21.057664 10 C s - 15 8.468104 1 C s 33 8.468104 2 C s - 141 8.468104 8 C s 159 8.468104 9 C s - - Vector 109 Occ=0.000000D+00 E= 7.750005D-01 Symmetry=b2g - MO Center= -8.9D-16, 8.7D-16, -1.3D-15, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.270830 1 C pz 27 -1.270830 2 C pz - 135 1.270830 8 C pz 153 -1.270830 9 C pz - 18 -1.220978 1 C pz 36 1.220978 2 C pz - 144 -1.220978 8 C pz 162 1.220978 9 C pz - 72 -0.830448 4 C pz 90 0.830448 5 C pz - - Vector 110 Occ=0.000000D+00 E= 7.922873D-01 Symmetry=b3g - MO Center= 2.4D-16, -2.0D-15, 8.2D-17, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 -1.015026 3 C pz 108 -1.015026 6 C pz - 126 1.015026 7 C pz 180 1.015026 10 C pz - 45 0.932945 3 C pz 99 0.932945 6 C pz - 117 -0.932945 7 C pz 171 -0.932945 10 C pz - 18 0.617339 1 C pz 36 0.617339 2 C pz - - Vector 111 Occ=0.000000D+00 E= 7.929809D-01 Symmetry=b1u - MO Center= -1.9D-14, 4.0D-16, -9.9D-18, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 1.223763 4 C pz 81 1.223763 5 C pz - 72 -1.210811 4 C pz 90 -1.210811 5 C pz - 60 -0.693522 4 C pz 78 -0.693522 5 C pz - 54 0.655492 3 C pz 108 0.655492 6 C pz - 126 0.655492 7 C pz 180 0.655492 10 C pz - - Vector 112 Occ=0.000000D+00 E= 7.978487D-01 Symmetry=b3u - MO Center= 7.6D-13, -5.7D-13, 1.1D-16, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 15.205855 4 C px 88 15.205855 5 C px - 51 8.173105 3 C s 105 -8.173105 6 C s - 123 -8.173105 7 C s 177 8.173105 10 C s - 57 5.694252 4 C s 75 -5.694252 5 C s - 69 5.355139 4 C s 87 -5.355139 5 C s - - Vector 113 Occ=0.000000D+00 E= 8.122709D-01 Symmetry=b2u - MO Center= 1.1D-13, 6.8D-14, -1.9D-16, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.806408 1 C s 33 6.806408 2 C s - 141 -6.806408 8 C s 159 -6.806408 9 C s - 53 5.592693 3 C py 107 5.592693 6 C py - 125 5.592693 7 C py 179 5.592693 10 C py - 71 4.203956 4 C py 89 4.203956 5 C py - - Vector 114 Occ=0.000000D+00 E= 8.148040D-01 Symmetry=b3u - MO Center= 4.7D-13, -4.0D-13, -4.1D-17, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 19.626105 1 C s 33 -19.626105 2 C s - 141 19.626105 8 C s 159 -19.626105 9 C s - 69 17.882282 4 C s 87 -17.882282 5 C s - 70 12.943395 4 C px 88 12.943395 5 C px - 51 9.381799 3 C s 105 -9.381799 6 C s - - Vector 115 Occ=0.000000D+00 E= 8.229912D-01 Symmetry=b1g - MO Center= -9.0D-13, -4.4D-13, -9.6D-16, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 15.137018 4 C py 89 -15.137018 5 C py - 15 -10.058914 1 C s 33 10.058914 2 C s - 141 10.058914 8 C s 159 -10.058914 9 C s - 53 8.921693 3 C py 107 -8.921693 6 C py - 125 -8.921693 7 C py 179 8.921693 10 C py - - Vector 116 Occ=0.000000D+00 E= 8.391555D-01 Symmetry=b1g - MO Center= 3.7D-12, 4.9D-10, 1.6D-15, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 18.691570 4 C py 89 -18.691570 5 C py - 53 10.467997 3 C py 107 -10.467997 6 C py - 125 -10.467997 7 C py 179 10.467997 10 C py - 16 -7.383439 1 C px 34 -7.383439 2 C px - 142 7.383439 8 C px 160 7.383439 9 C px - - Vector 117 Occ=0.000000D+00 E= 8.397492D-01 Symmetry=b3u - MO Center= 1.1D-11, -4.7D-10, -6.3D-16, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.872464 1 C s 33 -7.872464 2 C s - 141 7.872464 8 C s 159 -7.872464 9 C s - 69 3.598063 4 C s 87 -3.598063 5 C s - 3 -2.915250 1 C s 21 2.915250 2 C s - 129 -2.915250 8 C s 147 2.915250 9 C s - - Vector 118 Occ=0.000000D+00 E= 8.418584D-01 Symmetry=au - MO Center= -7.6D-17, -3.4D-15, -8.3D-16, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.824988 1 C pz 36 -1.824988 2 C pz - 144 -1.824988 8 C pz 162 1.824988 9 C pz - 54 1.720694 3 C pz 108 -1.720694 6 C pz - 126 1.720694 7 C pz 180 -1.720694 10 C pz - 45 -1.102088 3 C pz 99 1.102088 6 C pz - - Vector 119 Occ=0.000000D+00 E= 8.437650D-01 Symmetry=ag - MO Center= -5.0D-12, 1.8D-11, -1.7D-17, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 6.672369 4 C s 75 6.672369 5 C s - 69 5.441283 4 C s 87 5.441283 5 C s - 70 -5.198573 4 C px 88 5.198573 5 C px - 39 -3.526780 3 C s 93 -3.526780 6 C s - 111 -3.526780 7 C s 165 -3.526780 10 C s - - Vector 120 Occ=0.000000D+00 E= 8.457204D-01 Symmetry=b2u - MO Center= 2.0D-12, -1.9D-11, -4.7D-17, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 5.824855 3 C s 93 5.824855 6 C s - 111 -5.824855 7 C s 165 -5.824855 10 C s - 71 4.284086 4 C py 89 4.284086 5 C py - 3 -4.051639 1 C s 21 -4.051639 2 C s - 129 4.051639 8 C s 147 4.051639 9 C s - - Vector 121 Occ=0.000000D+00 E= 8.601769D-01 Symmetry=ag - MO Center= -2.9D-12, 1.9D-14, 1.4D-16, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 11.787458 4 C s 87 11.787458 5 C s - 15 -3.901332 1 C s 33 -3.901332 2 C s - 141 -3.901332 8 C s 159 -3.901332 9 C s - 3 3.097093 1 C s 21 3.097093 2 C s - 129 3.097093 8 C s 147 3.097093 9 C s - - Vector 122 Occ=0.000000D+00 E= 8.613969D-01 Symmetry=b1g - MO Center= -1.0D-12, 1.5D-12, 3.5D-17, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 16.817583 4 C py 89 -16.817583 5 C py - 53 14.084129 3 C py 107 -14.084129 6 C py - 125 -14.084129 7 C py 179 14.084129 10 C py - 16 -11.590704 1 C px 34 -11.590704 2 C px - 142 11.590704 8 C px 160 11.590704 9 C px - - Vector 123 Occ=0.000000D+00 E= 8.790113D-01 Symmetry=ag - MO Center= -4.5D-11, -5.5D-11, 6.2D-18, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 -21.808872 4 C s 87 -21.808872 5 C s - 51 20.829857 3 C s 105 20.829857 6 C s - 123 20.829857 7 C s 177 20.829857 10 C s - 15 -9.870089 1 C s 33 -9.870089 2 C s - 141 -9.870089 8 C s 159 -9.870089 9 C s - - Vector 124 Occ=0.000000D+00 E= 8.791068D-01 Symmetry=b3u - MO Center= 8.0D-11, -1.4D-11, 1.4D-14, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 5.377085 1 C s 33 -5.377085 2 C s - 57 5.383753 4 C s 75 -5.383753 5 C s - 141 5.377085 8 C s 159 -5.377085 9 C s - 16 -4.616143 1 C px 34 -4.616143 2 C px - 142 -4.616143 8 C px 160 -4.616143 9 C px - - Vector 125 Occ=0.000000D+00 E= 8.808716D-01 Symmetry=b2g - MO Center= 1.5D-14, 2.6D-15, -1.3D-14, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 5.034279 4 C pz 90 -5.034279 5 C pz - 63 -2.442171 4 C pz 81 2.442171 5 C pz - 54 -1.889902 3 C pz 108 1.889902 6 C pz - 126 1.889902 7 C pz 180 -1.889902 10 C pz - 18 -1.080003 1 C pz 36 1.080003 2 C pz - - Vector 126 Occ=0.000000D+00 E= 8.884989D-01 Symmetry=b1g - MO Center= 1.3D-11, -1.3D-10, -5.8D-18, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 17.764810 4 C py 89 -17.764810 5 C py - 15 -9.055759 1 C s 33 9.055759 2 C s - 141 9.055759 8 C s 159 -9.055759 9 C s - 51 7.854189 3 C s 105 -7.854189 6 C s - 123 7.854189 7 C s 177 -7.854189 10 C s - - Vector 127 Occ=0.000000D+00 E= 8.945129D-01 Symmetry=b2u - MO Center= -1.0D-11, 1.5D-11, 2.3D-17, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 5.443521 1 C s 33 5.443521 2 C s - 141 -5.443521 8 C s 159 -5.443521 9 C s - 71 3.844990 4 C py 89 3.844990 5 C py - 17 2.554610 1 C py 35 2.554610 2 C py - 143 2.554610 8 C py 161 2.554610 9 C py - - Vector 128 Occ=0.000000D+00 E= 8.962457D-01 Symmetry=b3u - MO Center= -4.0D-11, 1.2D-10, 5.0D-16, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 23.327070 1 C s 33 -23.327070 2 C s - 141 23.327070 8 C s 159 -23.327070 9 C s - 69 20.463812 4 C s 87 -20.463812 5 C s - 17 9.186554 1 C py 35 -9.186554 2 C py - 143 -9.186554 8 C py 161 9.186554 9 C py - - Vector 129 Occ=0.000000D+00 E= 9.031929D-01 Symmetry=b2u - MO Center= -4.2D-12, 4.3D-11, 5.0D-18, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 25.501129 3 C s 105 25.501129 6 C s - 123 -25.501129 7 C s 177 -25.501129 10 C s - 15 -12.776919 1 C s 33 -12.776919 2 C s - 141 12.776919 8 C s 159 12.776919 9 C s - 71 9.223883 4 C py 89 9.223883 5 C py - - Vector 130 Occ=0.000000D+00 E= 9.097030D-01 Symmetry=ag - MO Center= 2.9D-13, 6.0D-13, 1.7D-16, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 6.546674 3 C s 105 6.546674 6 C s - 123 6.546674 7 C s 177 6.546674 10 C s - 69 -6.513619 4 C s 87 -6.513619 5 C s - 15 -3.419670 1 C s 33 -3.419670 2 C s - 141 -3.419670 8 C s 159 -3.419670 9 C s - - Vector 131 Occ=0.000000D+00 E= 9.156078D-01 Symmetry=b1g - MO Center= 2.2D-13, 2.2D-12, -7.7D-18, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 14.373395 3 C py 107 -14.373395 6 C py - 125 -14.373395 7 C py 179 14.373395 10 C py - 16 -11.234184 1 C px 34 -11.234184 2 C px - 142 11.234184 8 C px 160 11.234184 9 C px - 39 -9.825401 3 C s 93 9.825401 6 C s - - Vector 132 Occ=0.000000D+00 E= 9.387824D-01 Symmetry=b2u - MO Center= -4.1D-12, -3.1D-12, 7.5D-18, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 11.560325 3 C s 105 11.560325 6 C s - 123 -11.560325 7 C s 177 -11.560325 10 C s - 15 -6.324847 1 C s 33 -6.324847 2 C s - 141 6.324847 8 C s 159 6.324847 9 C s - 71 3.981749 4 C py 89 3.981749 5 C py - - Vector 133 Occ=0.000000D+00 E= 9.841981D-01 Symmetry=b3u - MO Center= -1.6D-12, -4.0D-11, -7.8D-16, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 26.397779 4 C px 88 26.397779 5 C px - 16 -12.783397 1 C px 34 -12.783397 2 C px - 142 -12.783397 8 C px 160 -12.783397 9 C px - 53 12.674411 3 C py 107 -12.674411 6 C py - 125 12.674411 7 C py 179 -12.674411 10 C py - - Vector 134 Occ=0.000000D+00 E= 9.897378D-01 Symmetry=b1g - MO Center= 5.5D-13, 3.7D-11, -6.4D-18, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 15.326079 4 C py 89 -15.326079 5 C py - 53 13.295222 3 C py 107 -13.295222 6 C py - 125 -13.295222 7 C py 179 13.295222 10 C py - 16 -11.034956 1 C px 34 -11.034956 2 C px - 142 11.034956 8 C px 160 11.034956 9 C px - - Vector 135 Occ=0.000000D+00 E= 1.092435D+00 Symmetry=b3u - MO Center= -2.1D-13, 6.2D-13, -2.7D-18, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 10.131815 4 C px 88 10.131815 5 C px - 53 7.283177 3 C py 107 -7.283177 6 C py - 125 7.283177 7 C py 179 -7.283177 10 C py - 69 -6.577844 4 C s 87 6.577844 5 C s - 57 5.888612 4 C s 75 -5.888612 5 C s - - Vector 136 Occ=0.000000D+00 E= 1.150797D+00 Symmetry=b2u - MO Center= 2.6D-12, -5.3D-12, 1.0D-17, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 2.884149 3 C s 93 2.884149 6 C s - 111 -2.884149 7 C s 165 -2.884149 10 C s - 71 2.419863 4 C py 89 2.419863 5 C py - 62 2.404894 4 C py 80 2.404894 5 C py - 3 -1.703471 1 C s 21 -1.703471 2 C s - - Vector 137 Occ=0.000000D+00 E= 1.161140D+00 Symmetry=b1g - MO Center= -3.0D-12, 4.8D-13, -4.4D-17, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 7.000814 3 C py 107 -7.000814 6 C py - 125 -7.000814 7 C py 179 7.000814 10 C py - 71 6.370059 4 C py 89 -6.370059 5 C py - 16 -5.843454 1 C px 34 -5.843454 2 C px - 142 5.843454 8 C px 160 5.843454 9 C px - - Vector 138 Occ=0.000000D+00 E= 1.193510D+00 Symmetry=ag - MO Center= -9.6D-13, 4.6D-12, 8.7D-19, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 9.372227 4 C s 75 9.372227 5 C s - 39 -5.250628 3 C s 93 -5.250628 6 C s - 111 -5.250628 7 C s 165 -5.250628 10 C s - 69 4.781439 4 C s 87 4.781439 5 C s - 51 -3.822200 3 C s 105 -3.822200 6 C s - - Vector 139 Occ=0.000000D+00 E= 1.215079D+00 Symmetry=b3g - MO Center= -2.3D-13, 4.3D-13, -6.3D-17, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 195 0.218285 13 H pz 200 0.218285 14 H pz - 205 -0.218285 15 H pz 220 -0.218285 18 H pz - 65 0.195927 4 C d -1 83 0.195927 5 C d -1 - 49 0.193289 3 C d 1 103 -0.193289 6 C d 1 - 121 0.193289 7 C d 1 175 -0.193289 10 C d 1 - - Vector 140 Occ=0.000000D+00 E= 1.260797D+00 Symmetry=b1u - MO Center= -2.3D-13, 1.1D-14, 1.2D-17, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 185 0.253990 11 H pz 190 0.253990 12 H pz - 210 0.253990 16 H pz 215 0.253990 17 H pz - 11 -0.229160 1 C d -1 29 -0.229160 2 C d -1 - 137 0.229160 8 C d -1 155 0.229160 9 C d -1 - 67 0.179396 4 C d 1 85 -0.179396 5 C d 1 - - Vector 141 Occ=0.000000D+00 E= 1.292611D+00 Symmetry=b1u - MO Center= -2.0D-14, 4.9D-13, -3.8D-17, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.308037 4 C d 1 85 -0.308037 5 C d 1 - 13 0.260541 1 C d 1 31 -0.260541 2 C d 1 - 139 0.260541 8 C d 1 157 -0.260541 9 C d 1 - 47 0.184291 3 C d -1 101 0.184291 6 C d -1 - 119 -0.184291 7 C d -1 173 -0.184291 10 C d -1 - - Vector 142 Occ=0.000000D+00 E= 1.293130D+00 Symmetry=au - MO Center= 1.5D-13, 5.6D-13, -6.2D-17, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 195 0.289798 13 H pz 200 -0.289798 14 H pz - 205 0.289798 15 H pz 220 -0.289798 18 H pz - 49 0.233021 3 C d 1 103 0.233021 6 C d 1 - 121 -0.233021 7 C d 1 175 -0.233021 10 C d 1 - 65 0.160005 4 C d -1 83 -0.160005 5 C d -1 - - Vector 143 Occ=0.000000D+00 E= 1.319573D+00 Symmetry=b3g - MO Center= -2.7D-13, -4.7D-13, 1.2D-16, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.278228 4 C d -1 83 0.278228 5 C d -1 - 47 -0.244278 3 C d -1 101 -0.244278 6 C d -1 - 119 -0.244278 7 C d -1 173 -0.244278 10 C d -1 - 11 0.202817 1 C d -1 29 0.202817 2 C d -1 - 137 0.202817 8 C d -1 155 0.202817 9 C d -1 - - Vector 144 Occ=0.000000D+00 E= 1.323439D+00 Symmetry=ag - MO Center= 2.7D-13, -4.0D-12, -9.1D-17, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 2.961297 3 C px 97 -2.961297 6 C px - 115 -2.961297 7 C px 169 2.961297 10 C px - 61 -2.488547 4 C px 79 2.488547 5 C px - 51 1.995625 3 C s 105 1.995625 6 C s - 123 1.995625 7 C s 177 1.995625 10 C s - - Vector 145 Occ=0.000000D+00 E= 1.324285D+00 Symmetry=b2g - MO Center= 1.5D-13, -3.7D-13, -1.8D-16, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.623130 4 C pz 90 -0.623130 5 C pz - 185 -0.241849 11 H pz 190 0.241849 12 H pz - 210 -0.241849 16 H pz 215 0.241849 17 H pz - 54 -0.221555 3 C pz 108 0.221555 6 C pz - 126 0.221555 7 C pz 180 -0.221555 10 C pz - - Vector 146 Occ=0.000000D+00 E= 1.333394D+00 Symmetry=b3g - MO Center= 8.0D-14, -9.2D-14, -1.4D-16, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.269731 1 C d 1 31 -0.269731 2 C d 1 - 139 -0.269731 8 C d 1 157 0.269731 9 C d 1 - 185 -0.219518 11 H pz 190 -0.219518 12 H pz - 210 0.219518 16 H pz 215 0.219518 17 H pz - 195 0.207685 13 H pz 200 0.207685 14 H pz - - Vector 147 Occ=0.000000D+00 E= 1.345815D+00 Symmetry=b2u - MO Center= 2.5D-13, 4.5D-12, 1.1D-16, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 5.890095 3 C s 93 5.890095 6 C s - 111 -5.890095 7 C s 165 -5.890095 10 C s - 62 4.956218 4 C py 80 4.956218 5 C py - 43 4.797865 3 C px 97 -4.797865 6 C px - 115 4.797865 7 C px 169 -4.797865 10 C px - - Vector 148 Occ=0.000000D+00 E= 1.380064D+00 Symmetry=b1u - MO Center= 6.1D-14, -3.6D-13, 1.1D-16, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 195 -0.298722 13 H pz 200 -0.298722 14 H pz - 205 -0.298722 15 H pz 220 -0.298722 18 H pz - 67 0.276004 4 C d 1 85 -0.276004 5 C d 1 - 45 0.171405 3 C pz 99 0.171405 6 C pz - 117 0.171405 7 C pz 171 0.171405 10 C pz - - Vector 149 Occ=0.000000D+00 E= 1.385377D+00 Symmetry=au - MO Center= 2.7D-13, -1.7D-13, -4.1D-16, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.257234 3 C d -1 65 -0.257824 4 C d -1 - 83 0.257824 5 C d -1 101 -0.257234 6 C d -1 - 119 -0.257234 7 C d -1 173 0.257234 10 C d -1 - 185 -0.232813 11 H pz 190 0.232813 12 H pz - 210 0.232813 16 H pz 215 -0.232813 17 H pz - - Vector 150 Occ=0.000000D+00 E= 1.408824D+00 Symmetry=b1g - MO Center= 8.3D-14, -1.3D-11, 4.4D-16, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.817886 3 C py 107 -5.817886 6 C py - 125 -5.817886 7 C py 179 5.817886 10 C py - 62 -5.727861 4 C py 80 5.727861 5 C py - 16 -4.626965 1 C px 34 -4.626965 2 C px - 142 4.626965 8 C px 160 4.626965 9 C px - - Vector 151 Occ=0.000000D+00 E= 1.421264D+00 Symmetry=b3u - MO Center= 1.5D-12, 1.4D-11, 2.8D-17, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 13.177705 4 C px 79 13.177705 5 C px - 15 10.634170 1 C s 33 -10.634170 2 C s - 69 10.596465 4 C s 87 -10.596465 5 C s - 141 10.634170 8 C s 159 -10.634170 9 C s - 39 6.855319 3 C s 93 -6.855319 6 C s - - Vector 152 Occ=0.000000D+00 E= 1.602377D+00 Symmetry=b3u - MO Center= 4.0D-14, -1.2D-12, 6.9D-18, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 23.506495 4 C s 75 -23.506495 5 C s - 3 -12.976416 1 C s 21 12.976416 2 C s - 129 -12.976416 8 C s 147 12.976416 9 C s - 39 -10.250107 3 C s 93 10.250107 6 C s - 111 10.250107 7 C s 165 -10.250107 10 C s - - Vector 153 Occ=0.000000D+00 E= 1.659195D+00 Symmetry=b1g - MO Center= -5.3D-13, 9.5D-13, -1.3D-18, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 18.675882 3 C s 93 -18.675882 6 C s - 111 18.675882 7 C s 165 -18.675882 10 C s - 62 18.171093 4 C py 80 -18.171093 5 C py - 3 14.509668 1 C s 21 -14.509668 2 C s - 129 -14.509668 8 C s 147 14.509668 9 C s - - Vector 154 Occ=0.000000D+00 E= 1.710377D+00 Symmetry=ag - MO Center= -9.7D-14, 3.5D-13, 6.5D-18, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 4.889263 4 C s 87 4.889263 5 C s - 51 -2.562722 3 C s 105 -2.562722 6 C s - 123 -2.562722 7 C s 177 -2.562722 10 C s - 70 -0.672321 4 C px 88 0.672321 5 C px - 52 -0.624032 3 C px 53 -0.621392 3 C py - - Vector 155 Occ=0.000000D+00 E= 1.712184D+00 Symmetry=b2g - MO Center= -1.7D-14, -1.1D-13, -1.2D-16, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 1.283678 4 C pz 81 -1.283678 5 C pz - 45 -0.861458 3 C pz 99 0.861458 6 C pz - 117 0.861458 7 C pz 171 -0.861458 10 C pz - 9 -0.714098 1 C pz 27 0.714098 2 C pz - 135 -0.714098 8 C pz 153 0.714098 9 C pz - - Vector 156 Occ=0.000000D+00 E= 1.721830D+00 Symmetry=b2u - MO Center= -2.2D-13, 9.5D-13, 1.4D-17, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 1.266281 3 C s 105 1.266281 6 C s - 123 -1.266281 7 C s 177 -1.266281 10 C s - 44 -0.834118 3 C py 98 -0.834118 6 C py - 116 -0.834118 7 C py 170 -0.834118 10 C py - 15 -0.746014 1 C s 33 -0.746014 2 C s - - Vector 157 Occ=0.000000D+00 E= 1.753339D+00 Symmetry=ag - MO Center= 5.9D-14, -5.7D-13, 3.8D-17, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 1.925861 4 C s 87 1.925861 5 C s - 51 -0.886637 3 C s 105 -0.886637 6 C s - 123 -0.886637 7 C s 177 -0.886637 10 C s - 3 -0.699730 1 C s 21 -0.699730 2 C s - 39 0.698884 3 C s 93 0.698884 6 C s - - Vector 158 Occ=0.000000D+00 E= 1.756785D+00 Symmetry=au - MO Center= 4.7D-14, 4.1D-13, -3.4D-17, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.690432 1 C pz 27 -0.690432 2 C pz - 135 -0.690432 8 C pz 153 0.690432 9 C pz - 18 -0.464789 1 C pz 36 0.464789 2 C pz - 144 0.464789 8 C pz 162 -0.464789 9 C pz - 45 0.448644 3 C pz 99 -0.448644 6 C pz - - Vector 159 Occ=0.000000D+00 E= 1.780813D+00 Symmetry=b1u - MO Center= 3.3D-14, 9.5D-14, -3.8D-18, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.471925 3 C pz 99 0.471925 6 C pz - 117 0.471925 7 C pz 171 0.471925 10 C pz - 63 -0.415924 4 C pz 81 -0.415924 5 C pz - 67 -0.388362 4 C d 1 85 0.388362 5 C d 1 - 195 -0.286522 13 H pz 200 -0.286522 14 H pz - - Vector 160 Occ=0.000000D+00 E= 1.819080D+00 Symmetry=b2g - MO Center= 1.7D-14, -2.7D-13, -1.1D-16, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.671644 4 C pz 90 -0.671644 5 C pz - 63 -0.528639 4 C pz 81 0.528639 5 C pz - 9 -0.360251 1 C pz 27 0.360251 2 C pz - 135 -0.360251 8 C pz 153 0.360251 9 C pz - 47 0.353278 3 C d -1 101 -0.353278 6 C d -1 - - Vector 161 Occ=0.000000D+00 E= 1.820336D+00 Symmetry=b2u - MO Center= -1.8D-12, -2.4D-11, 7.5D-17, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 3.488023 3 C s 105 3.488023 6 C s - 123 -3.488023 7 C s 177 -3.488023 10 C s - 15 -2.096123 1 C s 33 -2.096123 2 C s - 141 2.096123 8 C s 159 2.096123 9 C s - 71 1.485622 4 C py 89 1.485622 5 C py - - Vector 162 Occ=0.000000D+00 E= 1.822525D+00 Symmetry=b1g - MO Center= -2.7D-12, 4.4D-14, 2.5D-17, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 5.690890 4 C py 89 -5.690890 5 C py - 39 4.561977 3 C s 93 -4.561977 6 C s - 111 4.561977 7 C s 165 -4.561977 10 C s - 3 4.451482 1 C s 21 -4.451482 2 C s - 129 -4.451482 8 C s 147 4.451482 9 C s - - Vector 163 Occ=0.000000D+00 E= 1.829576D+00 Symmetry=ag - MO Center= 2.5D-14, 2.5D-11, -1.5D-17, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 9.457239 4 C s 87 9.457239 5 C s - 51 -5.445676 3 C s 105 -5.445676 6 C s - 123 -5.445676 7 C s 177 -5.445676 10 C s - 70 -2.180311 4 C px 88 2.180311 5 C px - 57 1.534397 4 C s 75 1.534397 5 C s - - Vector 164 Occ=0.000000D+00 E= 1.836827D+00 Symmetry=b2u - MO Center= 4.3D-12, 1.0D-12, 9.5D-16, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.603960 1 C s 33 2.603960 2 C s - 141 -2.603960 8 C s 159 -2.603960 9 C s - 51 -2.353891 3 C s 105 -2.353891 6 C s - 123 2.353891 7 C s 177 2.353891 10 C s - 39 2.172420 3 C s 93 2.172420 6 C s - - Vector 165 Occ=0.000000D+00 E= 1.838112D+00 Symmetry=b3g - MO Center= -6.2D-14, -9.0D-14, -1.2D-15, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.403657 4 C d -1 83 0.403657 5 C d -1 - 45 0.368488 3 C pz 99 0.368488 6 C pz - 117 -0.368488 7 C pz 171 -0.368488 10 C pz - 195 -0.357444 13 H pz 200 -0.357444 14 H pz - 205 0.357444 15 H pz 220 0.357444 18 H pz - - Vector 166 Occ=0.000000D+00 E= 1.862284D+00 Symmetry=ag - MO Center= 3.6D-15, -2.4D-12, 5.1D-18, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 2.728703 3 C s 105 2.728703 6 C s - 123 2.728703 7 C s 177 2.728703 10 C s - 15 -2.376599 1 C s 33 -2.376599 2 C s - 141 -2.376599 8 C s 159 -2.376599 9 C s - 44 0.864785 3 C py 98 0.864785 6 C py - - Vector 167 Occ=0.000000D+00 E= 1.878352D+00 Symmetry=b1g - MO Center= 9.7D-13, 5.2D-14, 8.0D-17, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 6.219659 3 C s 93 -6.219659 6 C s - 111 6.219659 7 C s 165 -6.219659 10 C s - 62 5.832668 4 C py 80 -5.832668 5 C py - 71 4.560521 4 C py 89 -4.560521 5 C py - 15 -2.194530 1 C s 33 2.194530 2 C s - - Vector 168 Occ=0.000000D+00 E= 1.882034D+00 Symmetry=b3u - MO Center= -3.8D-13, 6.2D-13, 7.3D-17, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 8.611501 4 C px 88 8.611501 5 C px - 69 4.361552 4 C s 87 -4.361552 5 C s - 15 4.212943 1 C s 33 -4.212943 2 C s - 141 4.212943 8 C s 159 -4.212943 9 C s - 51 3.725292 3 C s 105 -3.725292 6 C s - - Vector 169 Occ=0.000000D+00 E= 1.884420D+00 Symmetry=b3u - MO Center= 3.8D-15, -1.5D-13, 7.9D-17, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.431718 1 C s 33 -4.431718 2 C s - 141 4.431718 8 C s 159 -4.431718 9 C s - 16 -2.766636 1 C px 34 -2.766636 2 C px - 142 -2.766636 8 C px 160 -2.766636 9 C px - 70 2.712436 4 C px 88 2.712436 5 C px - - Vector 170 Occ=0.000000D+00 E= 1.896848D+00 Symmetry=b2u - MO Center= 1.1D-13, -8.0D-13, 2.3D-17, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.814173 1 C s 21 2.814173 2 C s - 129 -2.814173 8 C s 147 -2.814173 9 C s - 39 -2.193046 3 C s 93 -2.193046 6 C s - 111 2.193046 7 C s 165 2.193046 10 C s - 44 1.745161 3 C py 98 1.745161 6 C py - - Vector 171 Occ=0.000000D+00 E= 1.972560D+00 Symmetry=au - MO Center= -6.6D-13, 6.2D-14, 1.6D-17, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 195 0.363021 13 H pz 200 -0.363021 14 H pz - 205 0.363021 15 H pz 220 -0.363021 18 H pz - 49 -0.265861 3 C d 1 103 -0.265861 6 C d 1 - 121 0.265861 7 C d 1 175 0.265861 10 C d 1 - 65 -0.255552 4 C d -1 83 0.255552 5 C d -1 - - Vector 172 Occ=0.000000D+00 E= 1.983222D+00 Symmetry=b3g - MO Center= 6.4D-13, 1.2D-11, 1.1D-16, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 185 0.408104 11 H pz 190 0.408104 12 H pz - 210 -0.408104 16 H pz 215 -0.408104 17 H pz - 11 0.270058 1 C d -1 29 0.270058 2 C d -1 - 137 0.270058 8 C d -1 155 0.270058 9 C d -1 - 13 0.220372 1 C d 1 31 -0.220372 2 C d 1 - - Vector 173 Occ=0.000000D+00 E= 1.985458D+00 Symmetry=b1u - MO Center= -1.2D-13, -1.2D-11, -1.2D-17, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 185 0.395338 11 H pz 190 0.395338 12 H pz - 210 0.395338 16 H pz 215 0.395338 17 H pz - 11 0.288443 1 C d -1 29 0.288443 2 C d -1 - 137 -0.288443 8 C d -1 155 -0.288443 9 C d -1 - 195 0.225670 13 H pz 200 0.225670 14 H pz - - Vector 174 Occ=0.000000D+00 E= 1.994367D+00 Symmetry=ag - MO Center= -2.0D-13, -2.5D-15, 2.8D-17, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 4.647386 4 C s 75 4.647386 5 C s - 69 -2.991151 4 C s 87 -2.991151 5 C s - 61 -2.623165 4 C px 79 2.623165 5 C px - 44 -2.217181 3 C py 98 -2.217181 6 C py - 116 2.217181 7 C py 170 2.217181 10 C py - - Vector 175 Occ=0.000000D+00 E= 2.001538D+00 Symmetry=b3u - MO Center= -8.1D-14, -5.2D-14, -6.9D-18, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.671322 1 C s 33 -7.671322 2 C s - 69 7.698764 4 C s 87 -7.698764 5 C s - 141 7.671322 8 C s 159 -7.671322 9 C s - 57 -3.342404 4 C s 75 3.342404 5 C s - 17 2.873339 1 C py 35 -2.873339 2 C py - - Vector 176 Occ=0.000000D+00 E= 2.057977D+00 Symmetry=ag - MO Center= 8.7D-13, 5.4D-13, 6.8D-18, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 9.834431 4 C s 87 9.834431 5 C s - 51 -8.082883 3 C s 105 -8.082883 6 C s - 123 -8.082883 7 C s 177 -8.082883 10 C s - 15 3.160040 1 C s 33 3.160040 2 C s - 141 3.160040 8 C s 159 3.160040 9 C s - - Vector 177 Occ=0.000000D+00 E= 2.077701D+00 Symmetry=b2g - MO Center= -1.8D-14, -7.2D-14, 1.1D-17, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.938540 4 C pz 90 -0.938540 5 C pz - 49 -0.387098 3 C d 1 103 -0.387098 6 C d 1 - 121 -0.387098 7 C d 1 175 -0.387098 10 C d 1 - 195 0.350645 13 H pz 200 -0.350645 14 H pz - 205 -0.350645 15 H pz 220 0.350645 18 H pz - - Vector 178 Occ=0.000000D+00 E= 2.114646D+00 Symmetry=b2u - MO Center= 3.8D-13, 1.5D-13, 3.7D-18, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 10.989324 3 C s 105 10.989324 6 C s - 123 -10.989324 7 C s 177 -10.989324 10 C s - 15 -5.679927 1 C s 33 -5.679927 2 C s - 141 5.679927 8 C s 159 5.679927 9 C s - 71 4.454137 4 C py 89 4.454137 5 C py - - Vector 179 Occ=0.000000D+00 E= 2.150640D+00 Symmetry=b1g - MO Center= -2.1D-12, -5.3D-12, 3.5D-18, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 5.951690 4 C py 80 -5.951690 5 C py - 71 4.789744 4 C py 89 -4.789744 5 C py - 44 3.467363 3 C py 51 3.454760 3 C s - 98 -3.467363 6 C py 105 -3.454760 6 C s - 116 -3.467363 7 C py 123 3.454760 7 C s - - Vector 180 Occ=0.000000D+00 E= 2.178416D+00 Symmetry=b3u - MO Center= -1.0D-13, 5.8D-12, 1.9D-17, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 16.613069 4 C px 88 16.613069 5 C px - 53 9.088246 3 C py 107 -9.088246 6 C py - 125 9.088246 7 C py 179 -9.088246 10 C py - 16 -8.678019 1 C px 34 -8.678019 2 C px - 142 -8.678019 8 C px 160 -8.678019 9 C px - - Vector 181 Occ=0.000000D+00 E= 2.187359D+00 Symmetry=b1g - MO Center= -1.2D-11, 2.5D-12, 1.8D-18, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 6.016674 3 C py 107 -6.016674 6 C py - 125 -6.016674 7 C py 179 6.016674 10 C py - 16 -4.438993 1 C px 34 -4.438993 2 C px - 142 4.438993 8 C px 160 4.438993 9 C px - 71 2.321748 4 C py 89 -2.321748 5 C py - - Vector 182 Occ=0.000000D+00 E= 2.188389D+00 Symmetry=b2u - MO Center= 1.3D-11, -2.2D-14, 2.5D-18, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 5.538437 3 C s 105 5.538437 6 C s - 123 -5.538437 7 C s 177 -5.538437 10 C s - 15 -3.530910 1 C s 33 -3.530910 2 C s - 141 3.530910 8 C s 159 3.530910 9 C s - 52 2.358121 3 C px 106 -2.358121 6 C px - - Vector 183 Occ=0.000000D+00 E= 2.204244D+00 Symmetry=b1u - MO Center= 9.2D-14, 6.8D-14, 4.3D-15, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 -0.353714 3 C d 1 103 0.353714 6 C d 1 - 121 0.353714 7 C d 1 175 -0.353714 10 C d 1 - 47 0.321751 3 C d -1 101 0.321751 6 C d -1 - 119 -0.321751 7 C d -1 173 -0.321751 10 C d -1 - 195 0.251356 13 H pz 200 0.251356 14 H pz - - Vector 184 Occ=0.000000D+00 E= 2.204412D+00 Symmetry=ag - MO Center= 1.0D-12, 1.8D-13, -4.3D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 4.271674 4 C s 75 4.271674 5 C s - 3 -1.785147 1 C s 21 -1.785147 2 C s - 44 -1.783652 3 C py 98 -1.783652 6 C py - 116 1.783652 7 C py 129 -1.785147 8 C s - 147 -1.785147 9 C s 170 1.783652 10 C py - - Vector 185 Occ=0.000000D+00 E= 2.205088D+00 Symmetry=b3u - MO Center= -8.1D-13, -4.2D-12, 9.7D-17, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 2.850074 4 C s 75 -2.850074 5 C s - 61 2.417460 4 C px 79 2.417460 5 C px - 3 -2.169034 1 C s 21 2.169034 2 C s - 129 -2.169034 8 C s 147 2.169034 9 C s - 69 -2.147529 4 C s 87 2.147529 5 C s - - Vector 186 Occ=0.000000D+00 E= 2.263277D+00 Symmetry=b1g - MO Center= -4.9D-13, 5.1D-13, 1.2D-17, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 12.237562 4 C py 89 -12.237562 5 C py - 53 8.321658 3 C py 107 -8.321658 6 C py - 125 -8.321658 7 C py 179 8.321658 10 C py - 16 -7.292492 1 C px 34 -7.292492 2 C px - 142 7.292492 8 C px 160 7.292492 9 C px - - Vector 187 Occ=0.000000D+00 E= 2.270078D+00 Symmetry=b2u - MO Center= 5.2D-14, 8.5D-14, 2.7D-18, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 2.652891 3 C s 105 2.652891 6 C s - 123 -2.652891 7 C s 177 -2.652891 10 C s - 62 2.220513 4 C py 80 2.220513 5 C py - 3 2.164291 1 C s 21 2.164291 2 C s - 129 -2.164291 8 C s 147 -2.164291 9 C s - - Vector 188 Occ=0.000000D+00 E= 2.279871D+00 Symmetry=b2g - MO Center= -1.8D-14, 1.5D-13, -7.3D-17, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.647455 4 C d 1 85 0.647455 5 C d 1 - 72 0.549545 4 C pz 90 -0.549545 5 C pz - 13 0.288298 1 C d 1 31 0.288298 2 C d 1 - 139 0.288298 8 C d 1 157 0.288298 9 C d 1 - 11 -0.246513 1 C d -1 29 0.246513 2 C d -1 - - Vector 189 Occ=0.000000D+00 E= 2.320162D+00 Symmetry=b3g - MO Center= 3.4D-14, 5.1D-13, 1.3D-17, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.442605 3 C d -1 101 0.442605 6 C d -1 - 119 0.442605 7 C d -1 173 0.442605 10 C d -1 - 11 0.334922 1 C d -1 29 0.334922 2 C d -1 - 137 0.334922 8 C d -1 155 0.334922 9 C d -1 - 65 0.262132 4 C d -1 83 0.262132 5 C d -1 - - Vector 190 Occ=0.000000D+00 E= 2.322875D+00 Symmetry=au - MO Center= -9.8D-14, -9.0D-15, 2.6D-17, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.470519 1 C d 1 31 0.470519 2 C d 1 - 139 -0.470519 8 C d 1 157 -0.470519 9 C d 1 - 65 -0.395482 4 C d -1 83 0.395482 5 C d -1 - 185 0.195276 11 H pz 190 -0.195276 12 H pz - 210 -0.195276 16 H pz 215 0.195276 17 H pz - - Vector 191 Occ=0.000000D+00 E= 2.385300D+00 Symmetry=b3u - MO Center= -2.0D-14, 8.1D-12, -6.8D-19, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 7.690855 4 C s 87 -7.690855 5 C s - 15 7.422084 1 C s 33 -7.422084 2 C s - 141 7.422084 8 C s 159 -7.422084 9 C s - 61 6.970953 4 C px 79 6.970953 5 C px - 39 3.769643 3 C s 93 -3.769643 6 C s - - Vector 192 Occ=0.000000D+00 E= 2.393943D+00 Symmetry=b1u - MO Center= -5.4D-14, -3.8D-13, 3.8D-17, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.379203 3 C d -1 101 0.379203 6 C d -1 - 119 -0.379203 7 C d -1 173 -0.379203 10 C d -1 - 11 0.347466 1 C d -1 29 0.347466 2 C d -1 - 137 -0.347466 8 C d -1 155 -0.347466 9 C d -1 - 49 0.294922 3 C d 1 103 -0.294922 6 C d 1 - - Vector 193 Occ=0.000000D+00 E= 2.414622D+00 Symmetry=b1g - MO Center= -1.1D-13, -8.0D-12, 2.4D-18, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 2.578041 3 C py 107 -2.578041 6 C py - 125 -2.578041 7 C py 179 2.578041 10 C py - 71 2.115233 4 C py 89 -2.115233 5 C py - 16 -1.425872 1 C px 34 -1.425872 2 C px - 142 1.425872 8 C px 160 1.425872 9 C px - - Vector 194 Occ=0.000000D+00 E= 2.426140D+00 Symmetry=ag - MO Center= 8.3D-14, -3.3D-13, -4.9D-17, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 -4.270127 4 C s 87 -4.270127 5 C s - 51 3.898076 3 C s 105 3.898076 6 C s - 123 3.898076 7 C s 177 3.898076 10 C s - 57 -2.577363 4 C s 75 -2.577363 5 C s - 15 -1.760964 1 C s 33 -1.760964 2 C s - - Vector 195 Occ=0.000000D+00 E= 2.428620D+00 Symmetry=b3g - MO Center= -6.3D-14, -2.2D-13, 3.4D-17, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 -0.457479 4 C d -1 83 -0.457479 5 C d -1 - 49 0.437330 3 C d 1 103 -0.437330 6 C d 1 - 121 0.437330 7 C d 1 175 -0.437330 10 C d 1 - 195 -0.229399 13 H pz 200 -0.229399 14 H pz - 205 0.229399 15 H pz 220 0.229399 18 H pz - - Vector 196 Occ=0.000000D+00 E= 2.480153D+00 Symmetry=b2g - MO Center= 6.7D-14, 1.7D-13, -7.0D-18, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.427178 1 C d 1 31 0.427178 2 C d 1 - 139 0.427178 8 C d 1 157 0.427178 9 C d 1 - 72 0.419342 4 C pz 90 -0.419342 5 C pz - 11 0.310670 1 C d -1 29 -0.310670 2 C d -1 - 137 -0.310670 8 C d -1 155 0.310670 9 C d -1 - - Vector 197 Occ=0.000000D+00 E= 2.532991D+00 Symmetry=au - MO Center= 1.2D-13, -8.6D-14, 1.2D-17, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.468141 1 C d -1 29 -0.468141 2 C d -1 - 137 0.468141 8 C d -1 155 -0.468141 9 C d -1 - 49 -0.302458 3 C d 1 103 -0.302458 6 C d 1 - 121 0.302458 7 C d 1 175 0.302458 10 C d 1 - 47 -0.260465 3 C d -1 101 0.260465 6 C d -1 - - Vector 198 Occ=0.000000D+00 E= 2.575432D+00 Symmetry=b3u - MO Center= -2.8D-13, 1.2D-14, 1.2D-17, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 7.986178 4 C s 75 -7.986178 5 C s - 15 -5.635857 1 C s 33 5.635857 2 C s - 141 -5.635857 8 C s 159 5.635857 9 C s - 69 -4.572213 4 C s 87 4.572213 5 C s - 61 3.575538 4 C px 79 3.575538 5 C px - - Vector 199 Occ=0.000000D+00 E= 2.631616D+00 Symmetry=b2u - MO Center= -3.9D-14, 2.2D-14, -5.2D-18, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 3.472801 3 C s 93 3.472801 6 C s - 111 -3.472801 7 C s 165 -3.472801 10 C s - 51 -2.215675 3 C s 105 -2.215675 6 C s - 123 2.215675 7 C s 177 2.215675 10 C s - 62 1.965689 4 C py 80 1.965689 5 C py - - Vector 200 Occ=0.000000D+00 E= 2.644136D+00 Symmetry=b1g - MO Center= -3.8D-15, 3.7D-14, 1.1D-17, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 3.187769 1 C s 21 -3.187769 2 C s - 129 -3.187769 8 C s 147 3.187769 9 C s - 71 1.926810 4 C py 89 -1.926810 5 C py - 15 -1.899508 1 C s 33 1.899508 2 C s - 141 1.899508 8 C s 159 -1.899508 9 C s - - Vector 201 Occ=0.000000D+00 E= 2.658319D+00 Symmetry=au - MO Center= 5.0D-14, 1.8D-14, -1.6D-17, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.523833 4 C d -1 83 -0.523833 5 C d -1 - 13 0.346552 1 C d 1 31 0.346552 2 C d 1 - 139 -0.346552 8 C d 1 157 -0.346552 9 C d 1 - 47 0.323557 3 C d -1 101 -0.323557 6 C d -1 - 119 -0.323557 7 C d -1 173 0.323557 10 C d -1 - - Vector 202 Occ=0.000000D+00 E= 2.679534D+00 Symmetry=ag - MO Center= 3.1D-14, 3.1D-14, -3.5D-18, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 3.912780 4 C s 75 3.912780 5 C s - 39 -3.345206 3 C s 93 -3.345206 6 C s - 111 -3.345206 7 C s 165 -3.345206 10 C s - 51 1.598554 3 C s 105 1.598554 6 C s - 123 1.598554 7 C s 177 1.598554 10 C s - - Vector 203 Occ=0.000000D+00 E= 2.695130D+00 Symmetry=b2g - MO Center= 5.9D-14, -2.9D-13, 1.9D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.518304 4 C d 1 85 0.518304 5 C d 1 - 47 -0.382564 3 C d -1 101 0.382564 6 C d -1 - 119 -0.382564 7 C d -1 173 0.382564 10 C d -1 - 11 0.290204 1 C d -1 29 -0.290204 2 C d -1 - 137 -0.290204 8 C d -1 155 0.290204 9 C d -1 - - Vector 204 Occ=0.000000D+00 E= 2.759387D+00 Symmetry=b2u - MO Center= 1.7D-13, -1.1D-14, -5.7D-18, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 3.398224 3 C s 105 3.398224 6 C s - 123 -3.398224 7 C s 177 -3.398224 10 C s - 71 1.345066 4 C py 89 1.345066 5 C py - 52 1.180268 3 C px 106 -1.180268 6 C px - 124 1.180268 7 C px 178 -1.180268 10 C px - - Vector 205 Occ=0.000000D+00 E= 2.784891D+00 Symmetry=ag - MO Center= 9.6D-14, 8.5D-13, -8.3D-18, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 1.660587 4 C s 87 1.660587 5 C s - 51 -1.314439 3 C s 105 -1.314439 6 C s - 123 -1.314439 7 C s 177 -1.314439 10 C s - 3 -0.814729 1 C s 21 -0.814729 2 C s - 129 -0.814729 8 C s 147 -0.814729 9 C s - - Vector 206 Occ=0.000000D+00 E= 2.801749D+00 Symmetry=b2u - MO Center= 3.1D-13, -8.2D-13, -1.0D-17, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 1.466565 4 C py 89 1.466565 5 C py - 15 1.168784 1 C s 33 1.168784 2 C s - 141 -1.168784 8 C s 159 -1.168784 9 C s - 182 0.822543 11 H s 187 0.822543 12 H s - 207 -0.822543 16 H s 212 -0.822543 17 H s - - Vector 207 Occ=0.000000D+00 E= 2.812607D+00 Symmetry=b3u - MO Center= -2.7D-13, -6.5D-14, -1.0D-17, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 2.846896 4 C px 79 2.846896 5 C px - 15 -1.628670 1 C s 33 1.628670 2 C s - 141 -1.628670 8 C s 159 1.628670 9 C s - 3 1.313017 1 C s 21 -1.313017 2 C s - 129 1.313017 8 C s 147 -1.313017 9 C s - - Vector 208 Occ=0.000000D+00 E= 2.828794D+00 Symmetry=b1g - MO Center= -2.3D-13, 2.0D-12, -7.7D-18, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 4.417922 3 C py 107 -4.417922 6 C py - 125 -4.417922 7 C py 179 4.417922 10 C py - 16 -3.549286 1 C px 34 -3.549286 2 C px - 142 3.549286 8 C px 160 3.549286 9 C px - 71 3.487946 4 C py 89 -3.487946 5 C py - - Vector 209 Occ=0.000000D+00 E= 2.914790D+00 Symmetry=b3u - MO Center= -5.4D-14, -2.0D-12, -7.9D-18, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 6.065522 4 C s 75 -6.065522 5 C s - 39 -4.625900 3 C s 93 4.625900 6 C s - 111 4.625900 7 C s 165 -4.625900 10 C s - 3 -4.068715 1 C s 21 4.068715 2 C s - 129 -4.068715 8 C s 147 4.068715 9 C s - - Vector 210 Occ=0.000000D+00 E= 2.923631D+00 Symmetry=ag - MO Center= -5.4D-14, 6.5D-14, -1.1D-18, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.779483 1 C s 33 1.779483 2 C s - 141 1.779483 8 C s 159 1.779483 9 C s - 51 -1.379014 3 C s 105 -1.379014 6 C s - 123 -1.379014 7 C s 177 -1.379014 10 C s - 70 0.785693 4 C px 88 -0.785693 5 C px - - Vector 211 Occ=0.000000D+00 E= 2.950491D+00 Symmetry=b3u - MO Center= 2.4D-14, 4.8D-13, -3.4D-17, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.633744 1 C s 33 -4.633744 2 C s - 141 4.633744 8 C s 159 -4.633744 9 C s - 61 4.500471 4 C px 79 4.500471 5 C px - 69 3.579039 4 C s 87 -3.579039 5 C s - 57 3.396935 4 C s 75 -3.396935 5 C s - - Vector 212 Occ=0.000000D+00 E= 3.015467D+00 Symmetry=b1g - MO Center= 1.7D-14, 4.1D-14, -3.1D-18, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 2.303725 4 C py 80 -2.303725 5 C py - 53 -2.060661 3 C py 107 2.060661 6 C py - 125 2.060661 7 C py 179 -2.060661 10 C py - 39 1.724153 3 C s 93 -1.724153 6 C s - 111 1.724153 7 C s 165 -1.724153 10 C s - - Vector 213 Occ=0.000000D+00 E= 3.106611D+00 Symmetry=b1g - MO Center= -1.1D-14, -2.7D-13, 4.4D-18, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.243719 1 C px 34 1.243719 2 C px - 142 -1.243719 8 C px 160 -1.243719 9 C px - 53 -1.226365 3 C py 107 1.226365 6 C py - 125 1.226365 7 C py 179 -1.226365 10 C py - 51 0.918427 3 C s 105 -0.918427 6 C s - - Vector 214 Occ=0.000000D+00 E= 3.147055D+00 Symmetry=b2u - MO Center= -1.6D-13, 2.0D-12, -2.1D-18, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 3.988976 3 C s 105 3.988976 6 C s - 123 -3.988976 7 C s 177 -3.988976 10 C s - 15 -2.386874 1 C s 33 -2.386874 2 C s - 141 2.386874 8 C s 159 2.386874 9 C s - 52 1.529597 3 C px 106 -1.529597 6 C px - - Vector 215 Occ=0.000000D+00 E= 3.171880D+00 Symmetry=ag - MO Center= 4.7D-14, -2.0D-12, -7.1D-19, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 -2.556841 4 C s 87 -2.556841 5 C s - 51 2.457432 3 C s 105 2.457432 6 C s - 123 2.457432 7 C s 177 2.457432 10 C s - 15 -1.181587 1 C s 33 -1.181587 2 C s - 141 -1.181587 8 C s 159 -1.181587 9 C s - - Vector 216 Occ=0.000000D+00 E= 3.265828D+00 Symmetry=b3u - MO Center= 1.4D-14, -2.5D-14, -4.4D-19, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.607530 1 C s 33 -2.607530 2 C s - 141 2.607530 8 C s 159 -2.607530 9 C s - 69 2.364871 4 C s 87 -2.364871 5 C s - 61 -1.584697 4 C px 79 -1.584697 5 C px - 57 -1.200042 4 C s 75 1.200042 5 C s - - Vector 217 Occ=0.000000D+00 E= 3.556796D+00 Symmetry=b3u - MO Center= 1.3D-14, 1.2D-13, 1.2D-18, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 -2.439153 4 C s 75 2.439153 5 C s - 15 2.388874 1 C s 33 -2.388874 2 C s - 141 2.388874 8 C s 159 -2.388874 9 C s - 69 2.349188 4 C s 87 -2.349188 5 C s - 3 1.379211 1 C s 21 -1.379211 2 C s - - Vector 218 Occ=0.000000D+00 E= 3.674348D+00 Symmetry=b1g - MO Center= 1.5D-14, -1.8D-13, 1.2D-18, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 2.175140 3 C s 93 -2.175140 6 C s - 111 2.175140 7 C s 165 -2.175140 10 C s - 3 1.980839 1 C s 21 -1.980839 2 C s - 129 -1.980839 8 C s 147 1.980839 9 C s - 62 1.878989 4 C py 80 -1.878989 5 C py - - - center of mass - -------------- - x = -0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 1465.336742053700 -0.000000000000 0.000000000000 - -0.000000000000 578.827783245089 0.000000000000 - 0.000000000000 0.000000000000 2044.164525298789 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -34.000000 -34.000000 68.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - - 2 2 0 0 -38.489405 -191.494399 -191.494399 344.499392 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -38.308003 -431.415895 -431.415895 824.523787 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -48.303908 -24.151954 -24.151954 0.000000 - - Line search: - step= 1.00 grad=-1.5D-04 hess= 7.1D-05 energy= -385.445324 mode=accept - new step= 1.00 predicted energy= -385.445324 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 2 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.70960758 -2.43110951 0.00000000 - 2 C 6.0000 -0.70960758 -2.43110951 0.00000000 - 3 C 6.0000 -1.40236418 -1.24487551 0.00000000 - 4 C 6.0000 -0.71246590 0.00000000 0.00000000 - 5 C 6.0000 0.71246590 0.00000000 0.00000000 - 6 C 6.0000 1.40236418 -1.24487551 0.00000000 - 7 C 6.0000 1.40236418 1.24487551 0.00000000 - 8 C 6.0000 0.70960758 2.43110951 0.00000000 - 9 C 6.0000 -0.70960758 2.43110951 0.00000000 - 10 C 6.0000 -1.40236418 1.24487551 0.00000000 - 11 H 1.0000 1.24653087 -3.38035687 0.00000000 - 12 H 1.0000 -1.24653087 -3.38035687 0.00000000 - 13 H 1.0000 -2.49394182 -1.23922919 0.00000000 - 14 H 1.0000 2.49394182 -1.23922919 0.00000000 - 15 H 1.0000 2.49394182 1.23922919 0.00000000 - 16 H 1.0000 1.24653087 3.38035687 0.00000000 - 17 H 1.0000 -1.24653087 3.38035687 0.00000000 - 18 H 1.0000 -2.49394182 1.23922919 0.00000000 - - Atomic Mass - ----------- - - C 12.000000 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 457.2983663154 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name D2h - Group number 26 - Group order 8 - No. of unique centers 5 - - Symmetry unique atoms - - 1 3 4 11 13 - - - NWChem DFT Module - ----------------- - - - naphthalene in ma-SVP basis set - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C ma-svp 8 18 4s3p1d - H ma-svp 3 5 2s1p - - - Symmetry analysis of basis - -------------------------- - - ag 43 - au 13 - b1g 38 - b1u 16 - b2g 16 - b2u 38 - b3g 13 - b3u 43 - - - The DFT is already converged - - Total DFT energy = -385.445324420253 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 18 - No. of electrons : 68 - Alpha electrons : 34 - Beta electrons : 34 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 220 - number of shells: 104 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06-2X Method XC Functional - Hartree-Fock (Exact) Exchange 0.540 - M06-2X Exchange Functional 1.000 - M06-2X Correlation Potential 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 15.0 434 - H 0.35 45 16.0 434 - Grid pruning is: on - Number of quadrature shells: 237 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - - NWChem DFT Gradient Module - -------------------------- - - - naphthalene in ma-SVP basis set - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C 1.340964 -4.594131 0.000000 0.000653 0.000088 0.000000 - 2 C -1.340964 -4.594131 0.000000 -0.000653 0.000088 0.000000 - 3 C -2.650084 -2.352474 0.000000 -0.000341 -0.000413 0.000000 - 4 C -1.346365 0.000000 0.000000 0.000637 0.000000 0.000000 - 5 C 1.346365 0.000000 0.000000 -0.000637 0.000000 0.000000 - 6 C 2.650084 -2.352474 0.000000 0.000341 -0.000413 0.000000 - 7 C 2.650084 2.352474 0.000000 0.000341 0.000413 -0.000000 - 8 C 1.340964 4.594131 0.000000 0.000653 -0.000088 0.000000 - 9 C -1.340964 4.594131 0.000000 -0.000653 -0.000088 0.000000 - 10 C -2.650084 2.352474 0.000000 -0.000341 0.000413 0.000000 - 11 H 2.355602 -6.387948 0.000000 -0.000229 -0.000044 0.000000 - 12 H -2.355602 -6.387948 0.000000 0.000229 -0.000044 0.000000 - 13 H -4.712867 -2.341804 0.000000 0.000092 0.000100 0.000000 - 14 H 4.712867 -2.341804 0.000000 -0.000092 0.000100 0.000000 - 15 H 4.712867 2.341804 0.000000 -0.000092 -0.000100 0.000000 - 16 H 2.355602 6.387948 0.000000 -0.000229 0.000044 0.000000 - 17 H -2.355602 6.387948 0.000000 0.000229 0.000044 0.000000 - 18 H -4.712867 2.341804 0.000000 0.000092 -0.000100 0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 1.78 | - ---------------------------------------- - | WALL | 0.00 | 1.78 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -385.44532442 -8.3D-05 0.00040 0.00011 0.00398 0.00932 27.9 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.41922 0.00040 - 2 Stretch 1 6 1.37370 -0.00005 - 3 Stretch 1 11 1.09058 -0.00007 - 4 Stretch 2 3 1.37370 -0.00005 - 5 Stretch 2 12 1.09058 -0.00007 - 6 Stretch 3 4 1.42326 0.00037 - 7 Stretch 3 13 1.09159 -0.00009 - 8 Stretch 4 5 1.42493 -0.00010 - 9 Stretch 4 10 1.42326 0.00037 - 10 Stretch 5 6 1.42326 0.00037 - 11 Stretch 5 7 1.42326 0.00037 - 12 Stretch 6 14 1.09159 -0.00009 - 13 Stretch 7 8 1.37370 -0.00005 - 14 Stretch 7 15 1.09159 -0.00009 - 15 Stretch 8 9 1.41922 0.00040 - 16 Stretch 8 16 1.09058 -0.00007 - 17 Stretch 9 10 1.37370 -0.00005 - 18 Stretch 9 17 1.09058 -0.00007 - 19 Stretch 10 18 1.09159 -0.00009 - 20 Bend 1 2 3 120.28478 0.00000 - 21 Bend 1 2 12 119.49383 -0.00012 - 22 Bend 1 6 5 120.72041 -0.00005 - 23 Bend 1 6 14 120.58115 0.00008 - 24 Bend 2 1 6 120.28478 0.00000 - 25 Bend 2 1 11 119.49383 -0.00012 - 26 Bend 2 3 4 120.72041 -0.00005 - 27 Bend 2 3 13 120.58115 0.00008 - 28 Bend 3 2 12 120.22139 0.00012 - 29 Bend 3 4 5 118.99481 0.00004 - 30 Bend 3 4 10 122.01039 -0.00009 - 31 Bend 4 3 13 118.69844 -0.00003 - 32 Bend 4 5 6 118.99481 0.00004 - 33 Bend 4 5 7 118.99481 0.00004 - 34 Bend 4 10 9 120.72041 -0.00005 - 35 Bend 4 10 18 118.69844 -0.00003 - 36 Bend 5 4 10 118.99481 0.00004 - 37 Bend 5 6 14 118.69844 -0.00003 - 38 Bend 5 7 8 120.72041 -0.00005 - 39 Bend 5 7 15 118.69844 -0.00003 - 40 Bend 6 1 11 120.22139 0.00012 - 41 Bend 6 5 7 122.01039 -0.00009 - 42 Bend 7 8 9 120.28478 0.00000 - 43 Bend 7 8 16 120.22139 0.00012 - 44 Bend 8 7 15 120.58115 0.00008 - 45 Bend 8 9 10 120.28478 0.00000 - 46 Bend 8 9 17 119.49383 -0.00012 - 47 Bend 9 8 16 119.49383 -0.00012 - 48 Bend 9 10 18 120.58115 0.00008 - 49 Bend 10 9 17 120.22139 0.00012 - 50 Torsion 1 2 3 4 0.00000 0.00000 - 51 Torsion 1 2 3 13 180.00000 0.00000 - 52 Torsion 1 6 5 4 0.00000 0.00000 - 53 Torsion 1 6 5 7 180.00000 0.00000 - 54 Torsion 2 1 6 5 0.00000 0.00000 - 55 Torsion 2 1 6 14 180.00000 0.00000 - 56 Torsion 2 3 4 5 0.00000 0.00000 - 57 Torsion 2 3 4 10 180.00000 0.00000 - 58 Torsion 3 2 1 6 0.00000 -0.00000 - 59 Torsion 3 2 1 11 180.00000 -0.00000 - 60 Torsion 3 4 5 6 0.00000 -0.00000 - 61 Torsion 3 4 5 7 180.00000 -0.00000 - 62 Torsion 3 4 10 9 180.00000 -0.00000 - 63 Torsion 3 4 10 18 0.00000 0.00000 - 64 Torsion 4 3 2 12 180.00000 0.00000 - 65 Torsion 4 5 6 14 180.00000 0.00000 - 66 Torsion 4 5 7 8 0.00000 0.00000 - 67 Torsion 4 5 7 15 180.00000 -0.00000 - 68 Torsion 4 10 9 8 0.00000 0.00000 - 69 Torsion 4 10 9 17 180.00000 0.00000 - 70 Torsion 5 4 3 13 180.00000 0.00000 - 71 Torsion 5 4 10 9 0.00000 -0.00000 - 72 Torsion 5 4 10 18 180.00000 0.00000 - 73 Torsion 5 6 1 11 180.00000 -0.00000 - 74 Torsion 5 7 8 9 0.00000 -0.00000 - 75 Torsion 5 7 8 16 180.00000 -0.00000 - 76 Torsion 6 1 2 12 180.00000 -0.00000 - 77 Torsion 6 5 4 10 180.00000 -0.00000 - 78 Torsion 6 5 7 8 180.00000 0.00000 - 79 Torsion 6 5 7 15 0.00000 -0.00000 - 80 Torsion 7 5 4 10 -0.00000 -0.00000 - 81 Torsion 7 5 6 14 0.00000 0.00000 - 82 Torsion 7 8 9 10 0.00000 -0.00000 - 83 Torsion 7 8 9 17 180.00000 -0.00000 - 84 Torsion 8 9 10 18 180.00000 0.00000 - 85 Torsion 9 8 7 15 180.00000 0.00000 - 86 Torsion 10 4 3 13 0.00000 0.00000 - 87 Torsion 10 9 8 16 180.00000 0.00000 - 88 Torsion 11 1 2 12 0.00000 -0.00000 - 89 Torsion 11 1 6 14 0.00000 -0.00000 - 90 Torsion 12 2 3 13 0.00000 0.00000 - 91 Torsion 15 7 8 16 0.00000 0.00000 - 92 Torsion 16 8 9 17 -0.00000 0.00000 - 93 Torsion 17 9 10 18 0.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - naphthalene in ma-SVP basis set - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C ma-svp 8 18 4s3p1d - H ma-svp 3 5 2s1p - - - Symmetry analysis of basis - -------------------------- - - ag 43 - au 13 - b1g 38 - b1u 16 - b2g 16 - b2u 38 - b3g 13 - b3u 43 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 18 - No. of electrons : 68 - Alpha electrons : 34 - Beta electrons : 34 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 220 - number of shells: 104 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06-2X Method XC Functional - Hartree-Fock (Exact) Exchange 0.540 - M06-2X Exchange Functional 1.000 - M06-2X Correlation Potential 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 15.0 434 - H 0.35 45 16.0 434 - Grid pruning is: on - Number of quadrature shells: 237 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - WARNING : Found 2 linear dependencies - S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 2.40755E-06 - Largest S eigenvalue : 3.84289E-06 - - - !! The overlap matrix has 2 vectors deemed linearly dependent with - eigenvalues: - 2.41D-06 3.84D-06 - - - Loading old vectors from job with title : - -naphthalene in ma-SVP basis set - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 ag 2 b3u 3 b2u 4 ag 5 b1g - 6 b3u 7 b2u 8 ag 9 b1g 10 b3u - 11 ag 12 b2u 13 b3u 14 ag 15 b1g - 16 b2u 17 b3u 18 ag 19 b2u 20 b1g - 21 ag 22 b3u 23 ag 24 b1g 25 b2u - 26 b1u 27 b3u 28 b2u 29 b1g 30 b3g - 31 ag 32 b2g 33 b1u 34 au 35 b3g - 36 b2g 37 ag 38 b2u 39 b3u 40 b1u - 41 b1g 42 ag 43 ag 44 b3u - - Time after variat. SCF: 28.2 - Time prior to 1st pass: 28.2 - - Grid_pts file = ./dft_napht_masvp.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 11 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 242 - Stack Space remaining (MW): 26.21 26212740 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -385.4453269574 -8.43D+02 8.08D-05 9.12D-06 29.1 - d= 0,ls=0.0,diis 2 -385.4453281298 -1.17D-06 9.16D-06 3.62D-07 30.1 - d= 0,ls=0.0,diis 3 -385.4453281734 -4.36D-08 3.50D-06 1.99D-07 31.0 - - - Total DFT energy = -385.445328173379 - One electron energy = -1424.319828132069 - Coulomb energy = 638.465815735715 - Exchange-Corr. energy = -56.942254193675 - Nuclear repulsion energy = 457.350938416651 - - Numeric. integr. density = 67.999984165632 - - Total iterative time = 2.9s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 9.0 9.0 - au 1.0 1.0 - b1g 6.0 6.0 - b1u 2.0 2.0 - b2g 1.0 1.0 - b2u 7.0 7.0 - b3g 1.0 1.0 - b3u 7.0 7.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.056956D+01 Symmetry=ag - MO Center= -4.0D-16, -5.4D-18, 7.4D-37, r^2= 5.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 0.697889 4 C s 73 0.697889 5 C s - 69 -0.120797 4 C s 87 -0.120797 5 C s - 51 0.059396 3 C s 105 0.059396 6 C s - 123 0.059396 7 C s 177 0.059396 10 C s - 37 0.035144 3 C s 91 0.035144 6 C s - - Vector 2 Occ=2.000000D+00 E=-1.056896D+01 Symmetry=b3u - MO Center= 1.7D-13, 1.6D-13, 4.5D-21, r^2= 5.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 0.697171 4 C s 73 -0.697171 5 C s - 70 -0.056357 4 C px 88 -0.056357 5 C px - 37 0.039212 3 C s 91 -0.039212 6 C s - 109 -0.039212 7 C s 163 0.039212 10 C s - 56 0.032403 4 C s 74 -0.032403 5 C s - - Vector 3 Occ=2.000000D+00 E=-1.056410D+01 Symmetry=b2u - MO Center= 1.2D-11, 3.5D-11, 2.7D-19, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.392855 3 C s 91 0.392855 6 C s - 109 -0.392855 7 C s 163 -0.392855 10 C s - 1 0.300683 1 C s 19 0.300683 2 C s - 127 -0.300683 8 C s 145 -0.300683 9 C s - 51 -0.063562 3 C s 105 -0.063562 6 C s - - Vector 4 Occ=2.000000D+00 E=-1.056406D+01 Symmetry=ag - MO Center= -1.1D-10, -3.3D-11, 3.4D-21, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.388704 3 C s 91 0.388704 6 C s - 109 0.388704 7 C s 163 0.388704 10 C s - 1 0.304784 1 C s 19 0.304784 2 C s - 127 0.304784 8 C s 145 0.304784 9 C s - 69 -0.086927 4 C s 87 -0.086927 5 C s - - Vector 5 Occ=2.000000D+00 E=-1.056399D+01 Symmetry=b1g - MO Center= -1.9D-11, 3.0D-10, 4.0D-19, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.460486 3 C s 91 -0.460486 6 C s - 109 0.460486 7 C s 163 -0.460486 10 C s - 1 -0.180467 1 C s 19 0.180467 2 C s - 127 0.180467 8 C s 145 -0.180467 9 C s - 71 -0.084004 4 C py 89 0.084004 5 C py - - Vector 6 Occ=2.000000D+00 E=-1.056395D+01 Symmetry=b3u - MO Center= 1.1D-10, -3.0D-10, 1.5D-30, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.458933 3 C s 91 -0.458933 6 C s - 109 -0.458933 7 C s 163 0.458933 10 C s - 1 -0.180397 1 C s 19 0.180397 2 C s - 127 -0.180397 8 C s 145 0.180397 9 C s - 55 -0.053954 4 C s 73 0.053954 5 C s - - Vector 7 Occ=2.000000D+00 E=-1.056324D+01 Symmetry=b2u - MO Center= -2.9D-12, -2.3D-10, -2.0D-17, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.392831 1 C s 19 0.392831 2 C s - 127 -0.392831 8 C s 145 -0.392831 9 C s - 37 -0.300500 3 C s 91 -0.300500 6 C s - 109 0.300500 7 C s 163 0.300500 10 C s - 51 0.028503 3 C s 105 0.028503 6 C s - - Vector 8 Occ=2.000000D+00 E=-1.056322D+01 Symmetry=ag - MO Center= -1.7D-12, 2.3D-10, 4.5D-21, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.389694 1 C s 19 0.389694 2 C s - 127 0.389694 8 C s 145 0.389694 9 C s - 37 -0.303893 3 C s 91 -0.303893 6 C s - 109 -0.303893 7 C s 163 -0.303893 10 C s - 51 0.032332 3 C s 105 0.032332 6 C s - - Vector 9 Occ=2.000000D+00 E=-1.056281D+01 Symmetry=b1g - MO Center= 1.0D-11, 4.3D-15, 1.0D-30, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.460379 1 C s 19 -0.460379 2 C s - 127 -0.460379 8 C s 145 0.460379 9 C s - 37 0.180285 3 C s 91 -0.180285 6 C s - 109 0.180285 7 C s 163 -0.180285 10 C s - 53 0.080120 3 C py 107 -0.080120 6 C py - - Vector 10 Occ=2.000000D+00 E=-1.056279D+01 Symmetry=b3u - MO Center= 1.6D-12, 5.0D-13, 1.2D-29, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.460423 1 C s 19 -0.460423 2 C s - 127 0.460423 8 C s 145 -0.460423 9 C s - 37 0.180012 3 C s 91 -0.180012 6 C s - 109 -0.180012 7 C s 163 0.180012 10 C s - 70 -0.085809 4 C px 88 -0.085809 5 C px - - Vector 11 Occ=2.000000D+00 E=-9.761537D-01 Symmetry=ag - MO Center= -4.7D-15, 3.1D-15, -1.1D-18, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 0.255114 4 C s 74 0.255114 5 C s - 69 0.189050 4 C s 87 0.189050 5 C s - 38 0.162464 3 C s 92 0.162464 6 C s - 110 0.162464 7 C s 164 0.162464 10 C s - 2 0.134036 1 C s 20 0.134036 2 C s - - Vector 12 Occ=2.000000D+00 E=-9.189203D-01 Symmetry=b2u - MO Center= 2.5D-15, -5.0D-15, 6.8D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.225076 1 C s 20 0.225076 2 C s - 128 -0.225076 8 C s 146 -0.225076 9 C s - 38 0.158692 3 C s 92 0.158692 6 C s - 110 -0.158692 7 C s 164 -0.158692 10 C s - 1 -0.116643 1 C s 19 -0.116643 2 C s - - Vector 13 Occ=2.000000D+00 E=-8.664683D-01 Symmetry=b3u - MO Center= 4.1D-15, -6.8D-18, -6.1D-32, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 0.228775 3 C s 92 -0.228775 6 C s - 110 -0.228775 7 C s 164 0.228775 10 C s - 56 0.201049 4 C s 74 -0.201049 5 C s - 70 -0.157185 4 C px 88 -0.157185 5 C px - 37 -0.116440 3 C s 91 0.116440 6 C s - - Vector 14 Occ=2.000000D+00 E=-8.312084D-01 Symmetry=ag - MO Center= -1.3D-15, 2.9D-15, -4.9D-18, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 -0.245167 4 C s 74 -0.245167 5 C s - 2 0.230275 1 C s 20 0.230275 2 C s - 128 0.230275 8 C s 146 0.230275 9 C s - 55 0.120106 4 C s 73 0.120106 5 C s - 1 -0.116153 1 C s 19 -0.116153 2 C s - - Vector 15 Occ=2.000000D+00 E=-8.079377D-01 Symmetry=b1g - MO Center= -1.4D-14, -9.2D-15, 2.5D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.277980 4 C py 89 -0.277980 5 C py - 38 -0.234146 3 C s 92 0.234146 6 C s - 110 -0.234146 7 C s 164 0.234146 10 C s - 2 0.160367 1 C s 20 -0.160367 2 C s - 128 -0.160367 8 C s 146 0.160367 9 C s - - Vector 16 Occ=2.000000D+00 E=-7.069748D-01 Symmetry=b2u - MO Center= 9.6D-15, -3.5D-15, -2.8D-30, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 -0.187267 3 C s 105 -0.187267 6 C s - 123 0.187267 7 C s 177 0.187267 10 C s - 38 0.186006 3 C s 92 0.186006 6 C s - 110 -0.186006 7 C s 164 -0.186006 10 C s - 59 -0.159421 4 C py 77 -0.159421 5 C py - - Vector 17 Occ=2.000000D+00 E=-6.923473D-01 Symmetry=b3u - MO Center= 3.4D-15, -3.6D-15, -1.1D-16, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 0.200086 4 C s 74 -0.200086 5 C s - 2 0.187925 1 C s 20 -0.187925 2 C s - 128 0.187925 8 C s 146 -0.187925 9 C s - 41 0.167658 3 C py 95 -0.167658 6 C py - 113 0.167658 7 C py 167 -0.167658 10 C py - - Vector 18 Occ=2.000000D+00 E=-6.775835D-01 Symmetry=ag - MO Center= -2.1D-15, -8.1D-15, 2.3D-17, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 0.198931 4 C px 76 -0.198931 5 C px - 38 -0.169138 3 C s 92 -0.169138 6 C s - 110 -0.169138 7 C s 164 -0.169138 10 C s - 69 -0.149163 4 C s 87 -0.149163 5 C s - 56 0.142301 4 C s 74 0.142301 5 C s - - Vector 19 Occ=2.000000D+00 E=-5.926684D-01 Symmetry=b2u - MO Center= 3.8D-16, 7.3D-15, 5.3D-31, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.185025 3 C s 105 0.185025 6 C s - 123 -0.185025 7 C s 177 -0.185025 10 C s - 40 0.154067 3 C px 94 -0.154067 6 C px - 112 0.154067 7 C px 166 -0.154067 10 C px - 4 -0.146367 1 C px 22 0.146367 2 C px - - Vector 20 Occ=2.000000D+00 E=-5.826592D-01 Symmetry=b1g - MO Center= -8.8D-15, 1.1D-14, 2.1D-16, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.341477 3 C s 93 -0.341477 6 C s - 111 0.341477 7 C s 165 -0.341477 10 C s - 3 0.282356 1 C s 21 -0.282356 2 C s - 129 -0.282356 8 C s 147 0.282356 9 C s - 62 0.180382 4 C py 80 -0.180382 5 C py - - Vector 21 Occ=2.000000D+00 E=-5.695944D-01 Symmetry=ag - MO Center= 1.2D-15, 6.2D-15, 1.0D-16, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.214358 1 C py 23 0.214358 2 C py - 131 -0.214358 8 C py 149 -0.214358 9 C py - 41 -0.143096 3 C py 95 -0.143096 6 C py - 113 0.143096 7 C py 167 0.143096 10 C py - 57 -0.142073 4 C s 75 -0.142073 5 C s - - Vector 22 Occ=2.000000D+00 E=-5.177220D-01 Symmetry=b3u - MO Center= 2.9D-14, -3.7D-15, -4.3D-17, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 0.391965 4 C s 75 -0.391965 5 C s - 70 0.227408 4 C px 88 0.227408 5 C px - 40 0.212420 3 C px 94 0.212420 6 C px - 112 0.212420 7 C px 166 0.212420 10 C px - 191 -0.205634 13 H s 196 0.205634 14 H s - - Vector 23 Occ=2.000000D+00 E=-5.140111D-01 Symmetry=ag - MO Center= -3.8D-14, 1.1D-15, 3.1D-16, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 0.248381 4 C px 76 -0.248381 5 C px - 4 0.224606 1 C px 22 -0.224606 2 C px - 130 0.224606 8 C px 148 -0.224606 9 C px - 57 0.151321 4 C s 75 0.151321 5 C s - 181 0.117250 11 H s 186 0.117250 12 H s - - Vector 24 Occ=2.000000D+00 E=-4.874058D-01 Symmetry=b1g - MO Center= 7.3D-13, 5.3D-15, -3.5D-17, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.238296 3 C px 94 0.238296 6 C px - 112 -0.238296 7 C px 166 -0.238296 10 C px - 71 0.225059 4 C py 89 -0.225059 5 C py - 191 -0.193662 13 H s 196 0.193662 14 H s - 201 -0.193662 15 H s 216 0.193662 18 H s - - Vector 25 Occ=2.000000D+00 E=-4.866997D-01 Symmetry=b2u - MO Center= -7.3D-13, -1.3D-14, -1.2D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 59 -0.225396 4 C py 77 -0.225396 5 C py - 41 0.213076 3 C py 95 0.213076 6 C py - 113 0.213076 7 C py 167 0.213076 10 C py - 5 -0.191315 1 C py 23 -0.191315 2 C py - 131 -0.191315 8 C py 149 -0.191315 9 C py - - Vector 26 Occ=2.000000D+00 E=-4.689899D-01 Symmetry=b1u - MO Center= -6.3D-15, 5.7D-15, -6.7D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.242461 4 C pz 78 0.242461 5 C pz - 42 0.165216 3 C pz 96 0.165216 6 C pz - 114 0.165216 7 C pz 168 0.165216 10 C pz - 6 0.135632 1 C pz 24 0.135632 2 C pz - 132 0.135632 8 C pz 150 0.135632 9 C pz - - Vector 27 Occ=2.000000D+00 E=-4.677833D-01 Symmetry=b3u - MO Center= -1.4D-15, -1.3D-14, -2.2D-31, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.218738 1 C py 23 -0.218738 2 C py - 131 -0.218738 8 C py 149 0.218738 9 C py - 181 -0.202997 11 H s 186 0.202997 12 H s - 206 -0.202997 16 H s 211 0.202997 17 H s - 39 -0.197639 3 C s 93 0.197639 6 C s - - Vector 28 Occ=2.000000D+00 E=-4.345230D-01 Symmetry=b2u - MO Center= 1.7D-15, 8.6D-15, 7.4D-17, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.242877 1 C px 22 -0.242877 2 C px - 130 -0.242877 8 C px 148 0.242877 9 C px - 191 -0.149376 13 H s 196 -0.149376 14 H s - 201 0.149376 15 H s 216 0.149376 18 H s - 40 0.146951 3 C px 94 -0.146951 6 C px - - Vector 29 Occ=2.000000D+00 E=-4.012247D-01 Symmetry=b1g - MO Center= 5.0D-15, 1.6D-15, -1.1D-31, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.228751 3 C py 95 -0.228751 6 C py - 113 -0.228751 7 C py 167 0.228751 10 C py - 59 -0.224837 4 C py 77 0.224837 5 C py - 5 0.186782 1 C py 23 -0.186782 2 C py - 131 0.186782 8 C py 149 -0.186782 9 C py - - Vector 30 Occ=2.000000D+00 E=-3.985514D-01 Symmetry=b3g - MO Center= -1.0D-16, -5.5D-15, -7.5D-16, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.236295 1 C pz 24 0.236295 2 C pz - 132 -0.236295 8 C pz 150 -0.236295 9 C pz - 42 0.156001 3 C pz 96 0.156001 6 C pz - 114 -0.156001 7 C pz 168 -0.156001 10 C pz - 9 0.136072 1 C pz 27 0.136072 2 C pz - - Vector 31 Occ=2.000000D+00 E=-3.931188D-01 Symmetry=ag - MO Center= 4.9D-15, -4.8D-15, -4.1D-18, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 0.280003 4 C px 76 -0.280003 5 C px - 191 0.170124 13 H s 196 0.170124 14 H s - 201 0.170124 15 H s 216 0.170124 18 H s - 4 -0.166543 1 C px 22 0.166543 2 C px - 40 -0.165922 3 C px 94 0.165922 6 C px - - Vector 32 Occ=2.000000D+00 E=-3.499528D-01 Symmetry=b2g - MO Center= 6.3D-15, 2.8D-16, -7.7D-18, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.233304 3 C pz 96 -0.233304 6 C pz - 114 -0.233304 7 C pz 168 0.233304 10 C pz - 60 0.195348 4 C pz 78 -0.195348 5 C pz - 45 0.146691 3 C pz 99 -0.146691 6 C pz - 117 -0.146691 7 C pz 171 0.146691 10 C pz - - Vector 33 Occ=2.000000D+00 E=-3.009897D-01 Symmetry=b1u - MO Center= -3.1D-17, -4.3D-16, -6.2D-17, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.269733 4 C pz 78 0.269733 5 C pz - 6 -0.233938 1 C pz 24 -0.233938 2 C pz - 132 -0.233938 8 C pz 150 -0.233938 9 C pz - 63 0.190673 4 C pz 81 0.190673 5 C pz - 9 -0.160703 1 C pz 27 -0.160703 2 C pz - - Vector 34 Occ=2.000000D+00 E=-2.719221D-01 Symmetry=au - MO Center= 2.4D-15, 8.0D-16, 1.7D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.254784 3 C pz 96 -0.254784 6 C pz - 114 0.254784 7 C pz 168 -0.254784 10 C pz - 45 0.185908 3 C pz 99 -0.185908 6 C pz - 117 0.185908 7 C pz 171 -0.185908 10 C pz - 6 -0.168050 1 C pz 24 0.168050 2 C pz - - Vector 35 Occ=0.000000D+00 E=-1.981178D-02 Symmetry=b3g - MO Center= -1.6D-15, -6.1D-16, 3.7D-15, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.284803 3 C pz 99 0.284803 6 C pz - 117 -0.284803 7 C pz 171 -0.284803 10 C pz - 42 0.257068 3 C pz 96 0.257068 6 C pz - 114 -0.257068 7 C pz 168 -0.257068 10 C pz - 54 0.253141 3 C pz 108 0.253141 6 C pz - - Vector 36 Occ=0.000000D+00 E= 7.806638D-03 Symmetry=b2g - MO Center= -1.6D-15, 9.7D-15, 1.9D-15, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.405801 4 C pz 90 -0.405801 5 C pz - 18 0.374175 1 C pz 36 -0.374175 2 C pz - 144 0.374175 8 C pz 162 -0.374175 9 C pz - 63 0.341445 4 C pz 81 -0.341445 5 C pz - 9 0.282250 1 C pz 27 -0.282250 2 C pz - - Vector 37 Occ=0.000000D+00 E= 1.935107D-02 Symmetry=ag - MO Center= 4.0D-12, -2.3D-11, -4.1D-15, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 8.492378 4 C s 87 8.492378 5 C s - 51 -5.142023 3 C s 105 -5.142023 6 C s - 123 -5.142023 7 C s 177 -5.142023 10 C s - 70 -2.887018 4 C px 88 2.887018 5 C px - 53 -1.302417 3 C py 107 -1.302417 6 C py - - Vector 38 Occ=0.000000D+00 E= 2.527018D-02 Symmetry=b2u - MO Center= 2.0D-15, 2.4D-11, -7.2D-16, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.192071 1 C s 33 6.192071 2 C s - 141 -6.192071 8 C s 159 -6.192071 9 C s - 51 -4.496038 3 C s 105 -4.496038 6 C s - 123 4.496038 7 C s 177 4.496038 10 C s - 53 2.933208 3 C py 107 2.933208 6 C py - - Vector 39 Occ=0.000000D+00 E= 2.618895D-02 Symmetry=b3u - MO Center= -3.4D-12, -1.2D-14, -1.6D-15, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 5.741700 4 C px 88 5.741700 5 C px - 51 3.772441 3 C s 105 -3.772441 6 C s - 123 -3.772441 7 C s 177 3.772441 10 C s - 15 -3.709428 1 C s 33 3.709428 2 C s - 141 -3.709428 8 C s 159 3.709428 9 C s - - Vector 40 Occ=0.000000D+00 E= 3.771257D-02 Symmetry=b1u - MO Center= 6.8D-16, 2.0D-15, 4.0D-15, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 0.747974 3 C pz 108 0.747974 6 C pz - 126 0.747974 7 C pz 180 0.747974 10 C pz - 72 -0.664436 4 C pz 90 -0.664436 5 C pz - 63 -0.252678 4 C pz 81 -0.252678 5 C pz - 18 -0.245807 1 C pz 36 -0.245807 2 C pz - - Vector 41 Occ=0.000000D+00 E= 4.673551D-02 Symmetry=b1g - MO Center= 1.2D-11, 1.0D-11, -3.7D-15, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 9.872518 4 C py 89 -9.872518 5 C py - 15 -6.280796 1 C s 33 6.280796 2 C s - 141 6.280796 8 C s 159 -6.280796 9 C s - 53 4.924075 3 C py 107 -4.924075 6 C py - 125 -4.924075 7 C py 179 4.924075 10 C py - - Vector 42 Occ=0.000000D+00 E= 4.733219D-02 Symmetry=ag - MO Center= -4.4D-14, -2.3D-13, -2.8D-17, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 11.662735 3 C s 105 11.662735 6 C s - 123 11.662735 7 C s 177 11.662735 10 C s - 69 -9.756828 4 C s 87 -9.756828 5 C s - 15 -6.811094 1 C s 33 -6.811094 2 C s - 141 -6.811094 8 C s 159 -6.811094 9 C s - - Vector 43 Occ=0.000000D+00 E= 6.661886D-02 Symmetry=ag - MO Center= -3.0D-14, -9.2D-14, 2.1D-16, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 14.415641 4 C s 87 14.415641 5 C s - 51 -7.611767 3 C s 105 -7.611767 6 C s - 123 -7.611767 7 C s 177 -7.611767 10 C s - 70 -3.041694 4 C px 88 3.041694 5 C px - 53 -1.913094 3 C py 107 -1.913094 6 C py - - Vector 44 Occ=0.000000D+00 E= 7.809368D-02 Symmetry=b3u - MO Center= -2.1D-13, -1.0D-11, -3.3D-16, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 15.390592 1 C s 33 -15.390592 2 C s - 141 15.390592 8 C s 159 -15.390592 9 C s - 69 11.711097 4 C s 87 -11.711097 5 C s - 70 10.344250 4 C px 88 10.344250 5 C px - 51 5.357302 3 C s 105 -5.357302 6 C s - - Vector 45 Occ=0.000000D+00 E= 7.836536D-02 Symmetry=b2u - MO Center= -1.4D-11, -3.6D-13, 3.4D-15, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 17.494374 3 C s 105 17.494374 6 C s - 123 -17.494374 7 C s 177 -17.494374 10 C s - 15 -7.908722 1 C s 33 -7.908722 2 C s - 141 7.908722 8 C s 159 7.908722 9 C s - 71 6.479662 4 C py 89 6.479662 5 C py - - Vector 46 Occ=0.000000D+00 E= 8.241348D-02 Symmetry=b1u - MO Center= -3.7D-16, -1.7D-15, 3.7D-17, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.308489 1 C pz 36 0.308489 2 C pz - 144 0.308489 8 C pz 162 0.308489 9 C pz - 54 0.289652 3 C pz 108 0.289652 6 C pz - 126 0.289652 7 C pz 180 0.289652 10 C pz - 45 -0.252074 3 C pz 99 -0.252074 6 C pz - - Vector 47 Occ=0.000000D+00 E= 9.111876D-02 Symmetry=b2g - MO Center= 1.6D-15, -1.2D-15, -5.1D-17, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 4.167868 4 C pz 90 -4.167868 5 C pz - 54 -2.325078 3 C pz 108 2.325078 6 C pz - 126 2.325078 7 C pz 180 -2.325078 10 C pz - 18 -0.967346 1 C pz 36 0.967346 2 C pz - 144 -0.967346 8 C pz 162 0.967346 9 C pz - - Vector 48 Occ=0.000000D+00 E= 1.024731D-01 Symmetry=b2u - MO Center= 6.6D-12, 1.8D-12, 2.1D-13, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.130465 1 C s 33 7.130465 2 C s - 141 -7.130465 8 C s 159 -7.130465 9 C s - 71 4.377660 4 C py 89 4.377660 5 C py - 53 2.635375 3 C py 107 2.635375 6 C py - 125 2.635375 7 C py 179 2.635375 10 C py - - Vector 49 Occ=0.000000D+00 E= 1.061359D-01 Symmetry=b3g - MO Center= -1.4D-14, 3.2D-14, -2.2D-13, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.624069 1 C pz 36 0.624069 2 C pz - 144 -0.624069 8 C pz 162 -0.624069 9 C pz - 9 -0.242595 1 C pz 27 -0.242595 2 C pz - 135 0.242595 8 C pz 153 0.242595 9 C pz - 54 -0.161420 3 C pz 108 -0.161420 6 C pz - - Vector 50 Occ=0.000000D+00 E= 1.144224D-01 Symmetry=au - MO Center= 1.3D-14, -3.7D-15, -1.1D-15, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.736925 1 C pz 36 -1.736925 2 C pz - 144 -1.736925 8 C pz 162 1.736925 9 C pz - 54 0.703700 3 C pz 108 -0.703700 6 C pz - 126 0.703700 7 C pz 180 -0.703700 10 C pz - 45 0.256941 3 C pz 99 -0.256941 6 C pz - - Vector 51 Occ=0.000000D+00 E= 1.198774D-01 Symmetry=b1g - MO Center= 7.4D-13, -2.0D-13, 9.3D-15, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -10.535347 3 C py 107 10.535347 6 C py - 125 10.535347 7 C py 179 -10.535347 10 C py - 16 9.625143 1 C px 34 9.625143 2 C px - 142 -9.625143 8 C px 160 -9.625143 9 C px - 51 5.733545 3 C s 105 -5.733545 6 C s - - Vector 52 Occ=0.000000D+00 E= 1.290462D-01 Symmetry=b3u - MO Center= 4.6D-11, -1.1D-12, -1.6D-15, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 7.101187 3 C s 105 -7.101187 6 C s - 123 -7.101187 7 C s 177 7.101187 10 C s - 15 -3.785519 1 C s 33 3.785519 2 C s - 141 -3.785519 8 C s 159 3.785519 9 C s - 69 3.639131 4 C s 87 -3.639131 5 C s - - Vector 53 Occ=0.000000D+00 E= 1.340308D-01 Symmetry=ag - MO Center= -1.3D-11, 1.6D-12, 9.1D-18, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 9.154108 4 C s 87 9.154108 5 C s - 51 -6.844592 3 C s 105 -6.844592 6 C s - 123 -6.844592 7 C s 177 -6.844592 10 C s - 52 -2.490332 3 C px 106 2.490332 6 C px - 124 2.490332 7 C px 178 -2.490332 10 C px - - Vector 54 Occ=0.000000D+00 E= 1.515903D-01 Symmetry=b1u - MO Center= 4.4D-14, -2.7D-14, 5.0D-14, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.772283 1 C pz 36 0.772283 2 C pz - 144 0.772283 8 C pz 162 0.772283 9 C pz - 54 -0.586302 3 C pz 108 -0.586302 6 C pz - 126 -0.586302 7 C pz 180 -0.586302 10 C pz - 72 -0.315372 4 C pz 90 -0.315372 5 C pz - - Vector 55 Occ=0.000000D+00 E= 1.540913D-01 Symmetry=au - MO Center= -1.0D-14, 4.2D-14, 2.1D-14, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 0.781784 3 C pz 108 -0.781784 6 C pz - 126 0.781784 7 C pz 180 -0.781784 10 C pz - 9 0.441519 1 C pz 27 -0.441519 2 C pz - 135 -0.441519 8 C pz 153 0.441519 9 C pz - 18 -0.412778 1 C pz 36 0.412778 2 C pz - - Vector 56 Occ=0.000000D+00 E= 1.605731D-01 Symmetry=ag - MO Center= 3.8D-11, -8.0D-12, -5.3D-14, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 21.365952 3 C s 105 21.365952 6 C s - 123 21.365952 7 C s 177 21.365952 10 C s - 15 -16.134608 1 C s 33 -16.134608 2 C s - 141 -16.134608 8 C s 159 -16.134608 9 C s - 69 -10.836429 4 C s 87 -10.836429 5 C s - - Vector 57 Occ=0.000000D+00 E= 1.608731D-01 Symmetry=b1g - MO Center= -7.7D-12, -1.6D-13, -2.5D-14, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 19.526409 4 C py 89 -19.526409 5 C py - 15 -15.362037 1 C s 33 15.362037 2 C s - 141 15.362037 8 C s 159 -15.362037 9 C s - 51 13.232477 3 C s 105 -13.232477 6 C s - 123 13.232477 7 C s 177 -13.232477 10 C s - - Vector 58 Occ=0.000000D+00 E= 1.689989D-01 Symmetry=b2g - MO Center= -3.9D-14, -4.6D-14, 3.7D-15, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 3.084737 1 C pz 36 -3.084737 2 C pz - 144 3.084737 8 C pz 162 -3.084737 9 C pz - 72 -2.584922 4 C pz 90 2.584922 5 C pz - 54 1.968220 3 C pz 108 -1.968220 6 C pz - 126 -1.968220 7 C pz 180 1.968220 10 C pz - - Vector 59 Occ=0.000000D+00 E= 1.734355D-01 Symmetry=b1u - MO Center= 2.6D-15, -1.2D-15, -2.6D-20, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 2.517967 4 C pz 90 2.517967 5 C pz - 54 -1.727816 3 C pz 108 -1.727816 6 C pz - 126 -1.727816 7 C pz 180 -1.727816 10 C pz - 63 -0.476351 4 C pz 81 -0.476351 5 C pz - 18 0.440053 1 C pz 36 0.440053 2 C pz - - Vector 60 Occ=0.000000D+00 E= 1.749793D-01 Symmetry=b3u - MO Center= -3.8D-12, -3.6D-12, -8.1D-16, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 8.324498 1 C s 33 -8.324498 2 C s - 141 8.324498 8 C s 159 -8.324498 9 C s - 70 -7.819791 4 C px 88 -7.819791 5 C px - 53 -6.712265 3 C py 107 6.712265 6 C py - 125 -6.712265 7 C py 179 6.712265 10 C py - - Vector 61 Occ=0.000000D+00 E= 1.798115D-01 Symmetry=ag - MO Center= -3.3D-11, 1.8D-10, 2.9D-15, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 36.914150 4 C s 87 36.914150 5 C s - 51 -29.036820 3 C s 105 -29.036820 6 C s - 123 -29.036820 7 C s 177 -29.036820 10 C s - 15 10.079348 1 C s 33 10.079348 2 C s - 141 10.079348 8 C s 159 10.079348 9 C s - - Vector 62 Occ=0.000000D+00 E= 1.810494D-01 Symmetry=b2u - MO Center= -5.0D-14, -1.4D-11, -4.7D-17, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 3.195357 3 C px 106 -3.195357 6 C px - 124 3.195357 7 C px 178 -3.195357 10 C px - 16 3.138731 1 C px 34 -3.138731 2 C px - 142 -3.138731 8 C px 160 3.138731 9 C px - 71 2.791880 4 C py 89 2.791880 5 C py - - Vector 63 Occ=0.000000D+00 E= 1.921746D-01 Symmetry=b3g - MO Center= 1.1D-14, -3.8D-15, 6.7D-16, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 2.128404 3 C pz 108 2.128404 6 C pz - 126 -2.128404 7 C pz 180 -2.128404 10 C pz - 18 -1.151092 1 C pz 36 -1.151092 2 C pz - 144 1.151092 8 C pz 162 1.151092 9 C pz - 45 -0.367161 3 C pz 99 -0.367161 6 C pz - - Vector 64 Occ=0.000000D+00 E= 1.961209D-01 Symmetry=b3u - MO Center= -5.0D-11, -6.6D-12, 6.6D-15, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 45.772611 1 C s 33 -45.772611 2 C s - 141 45.772611 8 C s 159 -45.772611 9 C s - 69 35.363761 4 C s 87 -35.363761 5 C s - 17 10.104135 1 C py 35 -10.104135 2 C py - 143 -10.104135 8 C py 161 10.104135 9 C py - - Vector 65 Occ=0.000000D+00 E= 1.962641D-01 Symmetry=b2u - MO Center= -5.8D-13, -1.2D-10, -1.1D-16, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 41.077628 3 C s 105 41.077628 6 C s - 123 -41.077628 7 C s 177 -41.077628 10 C s - 15 -26.988975 1 C s 33 -26.988975 2 C s - 141 26.988975 8 C s 159 26.988975 9 C s - 52 10.760773 3 C px 106 -10.760773 6 C px - - Vector 66 Occ=0.000000D+00 E= 2.186957D-01 Symmetry=b2u - MO Center= -9.2D-13, -3.1D-11, 6.9D-17, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 17.323032 3 C s 105 17.323032 6 C s - 123 -17.323032 7 C s 177 -17.323032 10 C s - 71 5.644239 4 C py 89 5.644239 5 C py - 15 -4.381855 1 C s 33 -4.381855 2 C s - 53 4.372014 3 C py 107 4.372014 6 C py - - Vector 67 Occ=0.000000D+00 E= 2.233292D-01 Symmetry=b3u - MO Center= 1.1D-10, 3.1D-10, 2.4D-15, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 23.047059 1 C s 33 -23.047059 2 C s - 141 23.047059 8 C s 159 -23.047059 9 C s - 69 22.211507 4 C s 87 -22.211507 5 C s - 70 14.938312 4 C px 88 14.938312 5 C px - 51 12.341556 3 C s 105 -12.341556 6 C s - - Vector 68 Occ=0.000000D+00 E= 2.253319D-01 Symmetry=b1g - MO Center= 2.7D-13, -3.1D-10, 3.9D-17, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 29.947669 4 C py 89 -29.947669 5 C py - 16 -24.789255 1 C px 34 -24.789255 2 C px - 142 24.789255 8 C px 160 24.789255 9 C px - 53 22.504759 3 C py 107 -22.504759 6 C py - 125 -22.504759 7 C py 179 22.504759 10 C py - - Vector 69 Occ=0.000000D+00 E= 2.265991D-01 Symmetry=ag - MO Center= -7.1D-11, 9.6D-13, 1.0D-16, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 20.191320 4 C s 87 20.191320 5 C s - 51 -7.142323 3 C s 105 -7.142323 6 C s - 123 -7.142323 7 C s 177 -7.142323 10 C s - 53 -4.419989 3 C py 107 -4.419989 6 C py - 125 4.419989 7 C py 179 4.419989 10 C py - - Vector 70 Occ=0.000000D+00 E= 2.326805D-01 Symmetry=ag - MO Center= -1.3D-11, -4.2D-13, -7.6D-16, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 19.621788 4 C s 87 19.621788 5 C s - 51 -16.399252 3 C s 105 -16.399252 6 C s - 123 -16.399252 7 C s 177 -16.399252 10 C s - 15 6.628672 1 C s 33 6.628672 2 C s - 141 6.628672 8 C s 159 6.628672 9 C s - - Vector 71 Occ=0.000000D+00 E= 2.374612D-01 Symmetry=au - MO Center= -2.5D-15, 7.5D-14, -3.5D-15, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 4.206969 1 C pz 36 -4.206969 2 C pz - 144 -4.206969 8 C pz 162 4.206969 9 C pz - 54 3.695609 3 C pz 108 -3.695609 6 C pz - 126 3.695609 7 C pz 180 -3.695609 10 C pz - 9 -0.400212 1 C pz 27 0.400212 2 C pz - - Vector 72 Occ=0.000000D+00 E= 2.502612D-01 Symmetry=b2g - MO Center= 1.6D-14, -1.3D-14, -9.2D-15, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 12.084978 4 C pz 90 -12.084978 5 C pz - 54 -4.205960 3 C pz 108 4.205960 6 C pz - 126 4.205960 7 C pz 180 -4.205960 10 C pz - 18 -1.844520 1 C pz 36 1.844520 2 C pz - 144 -1.844520 8 C pz 162 1.844520 9 C pz - - Vector 73 Occ=0.000000D+00 E= 2.588761D-01 Symmetry=b2u - MO Center= 4.7D-12, 1.7D-11, 4.2D-17, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 14.116469 3 C s 105 14.116469 6 C s - 123 -14.116469 7 C s 177 -14.116469 10 C s - 71 10.885514 4 C py 89 10.885514 5 C py - 53 5.074350 3 C py 107 5.074350 6 C py - 125 5.074350 7 C py 179 5.074350 10 C py - - Vector 74 Occ=0.000000D+00 E= 2.612757D-01 Symmetry=b1g - MO Center= -7.9D-12, -5.2D-11, 2.1D-15, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 37.003848 4 C py 89 -37.003848 5 C py - 53 22.172751 3 C py 107 -22.172751 6 C py - 125 -22.172751 7 C py 179 22.172751 10 C py - 16 -17.448416 1 C px 34 -17.448416 2 C px - 142 17.448416 8 C px 160 17.448416 9 C px - - Vector 75 Occ=0.000000D+00 E= 2.633355D-01 Symmetry=b2g - MO Center= 2.8D-15, -3.7D-14, 1.5D-16, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 2.196680 4 C pz 90 -2.196680 5 C pz - 18 -1.473001 1 C pz 36 1.473001 2 C pz - 144 -1.473001 8 C pz 162 1.473001 9 C pz - 54 -1.433002 3 C pz 108 1.433002 6 C pz - 126 1.433002 7 C pz 180 -1.433002 10 C pz - - Vector 76 Occ=0.000000D+00 E= 2.753192D-01 Symmetry=b3u - MO Center= 1.1D-12, 5.0D-11, -3.1D-16, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 34.884764 4 C px 88 34.884764 5 C px - 16 -23.610953 1 C px 34 -23.610953 2 C px - 142 -23.610953 8 C px 160 -23.610953 9 C px - 53 22.938719 3 C py 107 -22.938719 6 C py - 125 22.938719 7 C py 179 -22.938719 10 C py - - Vector 77 Occ=0.000000D+00 E= 2.777985D-01 Symmetry=ag - MO Center= 6.1D-11, -3.0D-11, 1.6D-16, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 37.219323 4 C s 87 37.219323 5 C s - 51 -17.046672 3 C s 105 -17.046672 6 C s - 123 -17.046672 7 C s 177 -17.046672 10 C s - 70 -8.444396 4 C px 88 8.444396 5 C px - 53 -5.788139 3 C py 107 -5.788139 6 C py - - Vector 78 Occ=0.000000D+00 E= 2.905545D-01 Symmetry=b2u - MO Center= -2.4D-12, -1.9D-12, -8.8D-16, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 5.933501 4 C py 89 5.933501 5 C py - 53 -4.631206 3 C py 107 -4.631206 6 C py - 125 -4.631206 7 C py 179 -4.631206 10 C py - 16 -2.593252 1 C px 34 2.593252 2 C px - 142 2.593252 8 C px 160 -2.593252 9 C px - - Vector 79 Occ=0.000000D+00 E= 3.019782D-01 Symmetry=b3u - MO Center= -3.4D-11, 1.9D-10, -4.4D-16, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 87.389042 4 C px 88 87.389042 5 C px - 53 48.037631 3 C py 107 -48.037631 6 C py - 125 48.037631 7 C py 179 -48.037631 10 C py - 16 -39.854892 1 C px 34 -39.854892 2 C px - 142 -39.854892 8 C px 160 -39.854892 9 C px - - Vector 80 Occ=0.000000D+00 E= 3.085303D-01 Symmetry=b1g - MO Center= 4.7D-11, -1.8D-10, 8.0D-17, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 33.825250 3 C py 107 -33.825250 6 C py - 125 -33.825250 7 C py 179 33.825250 10 C py - 71 33.369907 4 C py 89 -33.369907 5 C py - 16 -28.510052 1 C px 34 -28.510052 2 C px - 142 28.510052 8 C px 160 28.510052 9 C px - - Vector 81 Occ=0.000000D+00 E= 3.246014D-01 Symmetry=b2u - MO Center= -3.6D-11, 9.9D-12, -2.3D-16, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 29.263593 3 C s 105 29.263593 6 C s - 123 -29.263593 7 C s 177 -29.263593 10 C s - 15 -17.509541 1 C s 33 -17.509541 2 C s - 141 17.509541 8 C s 159 17.509541 9 C s - 52 9.105754 3 C px 106 -9.105754 6 C px - - Vector 82 Occ=0.000000D+00 E= 3.328404D-01 Symmetry=b1g - MO Center= -1.1D-12, 2.7D-11, 2.3D-16, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 17.938056 4 C py 89 -17.938056 5 C py - 51 13.953969 3 C s 105 -13.953969 6 C s - 123 13.953969 7 C s 177 -13.953969 10 C s - 15 -13.162626 1 C s 33 13.162626 2 C s - 141 13.162626 8 C s 159 -13.162626 9 C s - - Vector 83 Occ=0.000000D+00 E= 3.385405D-01 Symmetry=b3u - MO Center= -3.8D-13, -2.4D-12, 1.3D-16, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 6.747352 4 C s 87 -6.747352 5 C s - 15 5.229657 1 C s 33 -5.229657 2 C s - 141 5.229657 8 C s 159 -5.229657 9 C s - 17 3.766025 1 C py 35 -3.766025 2 C py - 143 -3.766025 8 C py 161 3.766025 9 C py - - Vector 84 Occ=0.000000D+00 E= 3.450144D-01 Symmetry=ag - MO Center= 1.1D-12, 5.3D-12, -1.0D-17, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 4.706313 4 C s 87 4.706313 5 C s - 15 -1.728202 1 C s 33 -1.728202 2 C s - 39 -1.729066 3 C s 93 -1.729066 6 C s - 111 -1.729066 7 C s 141 -1.728202 8 C s - 159 -1.728202 9 C s 165 -1.729066 10 C s - - Vector 85 Occ=0.000000D+00 E= 3.544015D-01 Symmetry=b1g - MO Center= -2.1D-11, -4.8D-11, -1.1D-16, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 54.099481 3 C py 107 -54.099481 6 C py - 125 -54.099481 7 C py 179 54.099481 10 C py - 16 -42.469230 1 C px 34 -42.469230 2 C px - 71 42.413010 4 C py 89 -42.413010 5 C py - 142 42.469230 8 C px 160 42.469230 9 C px - - Vector 86 Occ=0.000000D+00 E= 3.615556D-01 Symmetry=b3u - MO Center= -1.3D-10, -3.6D-12, -4.1D-16, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 26.472516 4 C s 87 -26.472516 5 C s - 15 25.824688 1 C s 33 -25.824688 2 C s - 141 25.824688 8 C s 159 -25.824688 9 C s - 51 11.266005 3 C s 105 -11.266005 6 C s - 123 -11.266005 7 C s 177 11.266005 10 C s - - Vector 87 Occ=0.000000D+00 E= 3.665367D-01 Symmetry=ag - MO Center= 9.7D-11, 6.5D-11, -6.3D-17, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 34.386825 3 C s 105 34.386825 6 C s - 123 34.386825 7 C s 177 34.386825 10 C s - 69 -33.625321 4 C s 87 -33.625321 5 C s - 15 -17.647842 1 C s 33 -17.647842 2 C s - 141 -17.647842 8 C s 159 -17.647842 9 C s - - Vector 88 Occ=0.000000D+00 E= 3.903931D-01 Symmetry=b3u - MO Center= 7.2D-12, 5.7D-10, -1.6D-16, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 39.891562 1 C s 33 -39.891562 2 C s - 141 39.891562 8 C s 159 -39.891562 9 C s - 69 27.632903 4 C s 87 -27.632903 5 C s - 70 19.136157 4 C px 88 19.136157 5 C px - 16 -15.421638 1 C px 34 -15.421638 2 C px - - Vector 89 Occ=0.000000D+00 E= 3.905957D-01 Symmetry=b1g - MO Center= -1.6D-12, -5.6D-10, 3.9D-16, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 16.712664 3 C py 107 -16.712664 6 C py - 125 -16.712664 7 C py 179 16.712664 10 C py - 16 -9.434158 1 C px 34 -9.434158 2 C px - 142 9.434158 8 C px 160 9.434158 9 C px - 71 5.545790 4 C py 89 -5.545790 5 C py - - Vector 90 Occ=0.000000D+00 E= 4.043383D-01 Symmetry=ag - MO Center= -6.8D-12, 3.4D-11, -6.2D-17, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 15.002107 4 C s 87 15.002107 5 C s - 51 -5.966352 3 C s 105 -5.966352 6 C s - 123 -5.966352 7 C s 177 -5.966352 10 C s - 57 -5.319207 4 C s 75 -5.319207 5 C s - 44 2.423284 3 C py 52 -2.423351 3 C px - - Vector 91 Occ=0.000000D+00 E= 4.156741D-01 Symmetry=b2u - MO Center= 8.4D-12, -1.0D-10, -1.4D-16, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 27.828572 3 C s 105 27.828572 6 C s - 123 -27.828572 7 C s 177 -27.828572 10 C s - 15 -17.896319 1 C s 33 -17.896319 2 C s - 141 17.896319 8 C s 159 17.896319 9 C s - 52 8.025236 3 C px 106 -8.025236 6 C px - - Vector 92 Occ=0.000000D+00 E= 4.428142D-01 Symmetry=b2u - MO Center= 1.5D-12, -5.0D-13, -6.0D-17, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 5.264492 3 C s 105 5.264492 6 C s - 123 -5.264492 7 C s 177 -5.264492 10 C s - 52 3.990092 3 C px 106 -3.990092 6 C px - 124 3.990092 7 C px 178 -3.990092 10 C px - 71 3.523046 4 C py 89 3.523046 5 C py - - Vector 93 Occ=0.000000D+00 E= 5.487533D-01 Symmetry=b3u - MO Center= -3.6D-13, -4.0D-12, -2.9D-16, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 10.182011 1 C s 33 -10.182011 2 C s - 141 10.182011 8 C s 159 -10.182011 9 C s - 69 9.513427 4 C s 87 -9.513427 5 C s - 57 -7.197650 4 C s 75 7.197650 5 C s - 3 4.543023 1 C s 21 -4.543023 2 C s - - Vector 94 Occ=0.000000D+00 E= 5.663431D-01 Symmetry=b1g - MO Center= 1.1D-12, 8.8D-13, -1.5D-16, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 5.792367 3 C s 93 -5.792367 6 C s - 111 5.792367 7 C s 165 -5.792367 10 C s - 3 3.893509 1 C s 21 -3.893509 2 C s - 129 -3.893509 8 C s 147 3.893509 9 C s - 71 3.033256 4 C py 89 -3.033256 5 C py - - Vector 95 Occ=0.000000D+00 E= 5.692242D-01 Symmetry=ag - MO Center= 5.1D-13, 2.0D-13, -4.0D-17, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 2.025070 4 C px 88 -2.025070 5 C px - 57 -1.527836 4 C s 75 -1.527836 5 C s - 44 0.791610 3 C py 98 0.791610 6 C py - 116 -0.791610 7 C py 170 -0.791610 10 C py - 15 0.763169 1 C s 33 0.763169 2 C s - - Vector 96 Occ=0.000000D+00 E= 5.958467D-01 Symmetry=b2u - MO Center= 6.8D-13, 3.6D-12, -3.4D-16, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 7.115320 3 C s 105 7.115320 6 C s - 123 -7.115320 7 C s 177 -7.115320 10 C s - 15 -3.204687 1 C s 33 -3.204687 2 C s - 141 3.204687 8 C s 159 3.204687 9 C s - 52 2.173755 3 C px 106 -2.173755 6 C px - - Vector 97 Occ=0.000000D+00 E= 6.055855D-01 Symmetry=b3u - MO Center= 2.8D-12, -1.4D-11, -7.9D-17, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 17.528043 4 C px 88 17.528043 5 C px - 53 12.088089 3 C py 107 -12.088089 6 C py - 125 12.088089 7 C py 179 -12.088089 10 C py - 69 -9.319855 4 C s 87 9.319855 5 C s - 16 -8.603997 1 C px 34 -8.603997 2 C px - - Vector 98 Occ=0.000000D+00 E= 6.205559D-01 Symmetry=b1g - MO Center= -1.2D-12, 1.4D-11, -3.7D-16, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 18.415439 3 C py 107 -18.415439 6 C py - 125 -18.415439 7 C py 179 18.415439 10 C py - 16 -14.055055 1 C px 34 -14.055055 2 C px - 142 14.055055 8 C px 160 14.055055 9 C px - 39 -8.471369 3 C s 93 8.471369 6 C s - - Vector 99 Occ=0.000000D+00 E= 6.330986D-01 Symmetry=ag - MO Center= 1.3D-13, 1.1D-13, -7.0D-17, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 9.796236 4 C s 87 9.796236 5 C s - 51 -5.697539 3 C s 105 -5.697539 6 C s - 123 -5.697539 7 C s 177 -5.697539 10 C s - 52 -1.920010 3 C px 106 1.920010 6 C px - 124 1.920010 7 C px 178 -1.920010 10 C px - - Vector 100 Occ=0.000000D+00 E= 6.811673D-01 Symmetry=b1u - MO Center= 1.8D-16, 3.3D-17, 3.7D-18, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.415357 3 C pz 99 0.415357 6 C pz - 117 0.415357 7 C pz 171 0.415357 10 C pz - 42 -0.358192 3 C pz 96 -0.358192 6 C pz - 114 -0.358192 7 C pz 168 -0.358192 10 C pz - 60 -0.331863 4 C pz 78 -0.331863 5 C pz - - Vector 101 Occ=0.000000D+00 E= 6.996190D-01 Symmetry=b3g - MO Center= 2.0D-17, -1.2D-16, 1.2D-16, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.503479 1 C pz 27 0.503479 2 C pz - 135 -0.503479 8 C pz 153 -0.503479 9 C pz - 6 -0.443362 1 C pz 24 -0.443362 2 C pz - 132 0.443362 8 C pz 150 0.443362 9 C pz - 45 0.350740 3 C pz 99 0.350740 6 C pz - - Vector 102 Occ=0.000000D+00 E= 7.001072D-01 Symmetry=b3u - MO Center= -2.8D-12, 2.2D-12, 8.3D-17, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 19.822543 4 C px 88 19.822543 5 C px - 16 -12.270664 1 C px 34 -12.270664 2 C px - 142 -12.270664 8 C px 160 -12.270664 9 C px - 15 11.276662 1 C s 33 -11.276662 2 C s - 141 11.276662 8 C s 159 -11.276662 9 C s - - Vector 103 Occ=0.000000D+00 E= 7.304693D-01 Symmetry=ag - MO Center= 1.2D-12, -5.4D-13, -1.6D-16, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 16.649446 4 C s 87 16.649446 5 C s - 51 -6.827221 3 C s 105 -6.827221 6 C s - 123 -6.827221 7 C s 177 -6.827221 10 C s - 53 -3.643282 3 C py 107 -3.643282 6 C py - 125 3.643282 7 C py 179 3.643282 10 C py - - Vector 104 Occ=0.000000D+00 E= 7.317192D-01 Symmetry=b2g - MO Center= 3.8D-16, -1.6D-15, 1.6D-16, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 1.598409 4 C pz 90 -1.598409 5 C pz - 45 -0.970160 3 C pz 99 0.970160 6 C pz - 117 0.970160 7 C pz 171 -0.970160 10 C pz - 42 0.504587 3 C pz 63 0.506378 4 C pz - 81 -0.506378 5 C pz 96 -0.504587 6 C pz - - Vector 105 Occ=0.000000D+00 E= 7.341951D-01 Symmetry=b1u - MO Center= -1.2D-14, 1.4D-14, 3.0D-18, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.810994 3 C pz 99 0.810994 6 C pz - 117 0.810994 7 C pz 171 0.810994 10 C pz - 9 -0.689989 1 C pz 27 -0.689989 2 C pz - 135 -0.689989 8 C pz 153 -0.689989 9 C pz - 54 -0.666711 3 C pz 108 -0.666711 6 C pz - - Vector 106 Occ=0.000000D+00 E= 7.550790D-01 Symmetry=au - MO Center= -2.0D-15, -6.5D-14, -5.0D-15, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.902544 1 C pz 27 -0.902544 2 C pz - 135 -0.902544 8 C pz 153 0.902544 9 C pz - 18 -0.656233 1 C pz 36 0.656233 2 C pz - 144 0.656233 8 C pz 162 -0.656233 9 C pz - 6 -0.454019 1 C pz 24 0.454019 2 C pz - - Vector 107 Occ=0.000000D+00 E= 7.616872D-01 Symmetry=b2u - MO Center= 1.0D-11, 7.4D-11, 1.0D-15, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 22.762047 3 C s 105 22.762047 6 C s - 123 -22.762047 7 C s 177 -22.762047 10 C s - 15 -12.602161 1 C s 33 -12.602161 2 C s - 141 12.602161 8 C s 159 12.602161 9 C s - 71 7.851780 4 C py 89 7.851780 5 C py - - Vector 108 Occ=0.000000D+00 E= 7.717120D-01 Symmetry=ag - MO Center= -1.3D-12, -7.8D-11, 6.8D-17, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 25.036070 4 C s 87 25.036070 5 C s - 51 -21.100714 3 C s 105 -21.100714 6 C s - 123 -21.100714 7 C s 177 -21.100714 10 C s - 15 8.472782 1 C s 33 8.472782 2 C s - 141 8.472782 8 C s 159 8.472782 9 C s - - Vector 109 Occ=0.000000D+00 E= 7.750060D-01 Symmetry=b2g - MO Center= -2.7D-15, 1.1D-14, 1.0D-15, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.271060 1 C pz 27 -1.271060 2 C pz - 135 1.271060 8 C pz 153 -1.271060 9 C pz - 18 -1.220899 1 C pz 36 1.220899 2 C pz - 144 -1.220899 8 C pz 162 1.220899 9 C pz - 72 -0.832056 4 C pz 90 0.832056 5 C pz - - Vector 110 Occ=0.000000D+00 E= 7.922787D-01 Symmetry=b3g - MO Center= 9.5D-16, -1.2D-14, -1.2D-15, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 -1.015219 3 C pz 108 -1.015219 6 C pz - 126 1.015219 7 C pz 180 1.015219 10 C pz - 45 0.933060 3 C pz 99 0.933060 6 C pz - 117 -0.933060 7 C pz 171 -0.933060 10 C pz - 18 0.617362 1 C pz 36 0.617362 2 C pz - - Vector 111 Occ=0.000000D+00 E= 7.930118D-01 Symmetry=b1u - MO Center= 3.7D-14, 7.4D-16, -3.7D-17, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 1.224379 4 C pz 81 1.224379 5 C pz - 72 -1.211807 4 C pz 90 -1.211807 5 C pz - 60 -0.693581 4 C pz 78 -0.693581 5 C pz - 54 0.656454 3 C pz 108 0.656454 6 C pz - 126 0.656454 7 C pz 180 0.656454 10 C pz - - Vector 112 Occ=0.000000D+00 E= 7.977189D-01 Symmetry=b3u - MO Center= 1.3D-12, 4.9D-12, -1.9D-15, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 15.186251 4 C px 88 15.186251 5 C px - 51 8.192922 3 C s 105 -8.192922 6 C s - 123 -8.192922 7 C s 177 8.192922 10 C s - 57 5.689926 4 C s 75 -5.689926 5 C s - 69 5.406958 4 C s 87 -5.406958 5 C s - - Vector 113 Occ=0.000000D+00 E= 8.123078D-01 Symmetry=b2u - MO Center= 7.1D-14, -8.5D-14, -4.5D-17, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.796074 1 C s 33 6.796074 2 C s - 141 -6.796074 8 C s 159 -6.796074 9 C s - 53 5.599640 3 C py 107 5.599640 6 C py - 125 5.599640 7 C py 179 5.599640 10 C py - 71 4.204408 4 C py 89 4.204408 5 C py - - Vector 114 Occ=0.000000D+00 E= 8.147864D-01 Symmetry=b3u - MO Center= 3.0D-13, 1.3D-13, 3.7D-16, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 19.583571 1 C s 33 -19.583571 2 C s - 141 19.583571 8 C s 159 -19.583571 9 C s - 69 17.844875 4 C s 87 -17.844875 5 C s - 70 12.936282 4 C px 88 12.936282 5 C px - 51 9.364362 3 C s 105 -9.364362 6 C s - - Vector 115 Occ=0.000000D+00 E= 8.231881D-01 Symmetry=b1g - MO Center= -6.1D-12, -7.6D-12, 1.0D-16, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 15.253034 4 C py 89 -15.253034 5 C py - 15 -10.113101 1 C s 33 10.113101 2 C s - 141 10.113101 8 C s 159 -10.113101 9 C s - 53 8.986718 3 C py 107 -8.986718 6 C py - 125 -8.986718 7 C py 179 8.986718 10 C py - - Vector 116 Occ=0.000000D+00 E= 8.392547D-01 Symmetry=b1g - MO Center= 1.9D-12, -8.1D-13, 4.9D-15, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 18.519926 4 C py 89 -18.519926 5 C py - 53 10.395617 3 C py 107 -10.395617 6 C py - 125 -10.395617 7 C py 179 10.395617 10 C py - 16 -7.355204 1 C px 34 -7.355204 2 C px - 142 7.355204 8 C px 160 7.355204 9 C px - - Vector 117 Occ=0.000000D+00 E= 8.397722D-01 Symmetry=b3u - MO Center= -5.6D-14, 3.1D-14, 2.3D-16, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.982355 1 C s 33 -7.982355 2 C s - 141 7.982355 8 C s 159 -7.982355 9 C s - 69 3.686538 4 C s 87 -3.686538 5 C s - 3 -2.922147 1 C s 21 2.922147 2 C s - 129 -2.922147 8 C s 147 2.922147 9 C s - - Vector 118 Occ=0.000000D+00 E= 8.418981D-01 Symmetry=au - MO Center= 1.7D-15, 6.6D-14, -3.7D-15, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.825462 1 C pz 36 -1.825462 2 C pz - 144 -1.825462 8 C pz 162 1.825462 9 C pz - 54 1.721302 3 C pz 108 -1.721302 6 C pz - 126 1.721302 7 C pz 180 -1.721302 10 C pz - 45 -1.102300 3 C pz 99 1.102300 6 C pz - - Vector 119 Occ=0.000000D+00 E= 8.438316D-01 Symmetry=ag - MO Center= 1.2D-12, -4.6D-12, 7.2D-18, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 6.668148 4 C s 75 6.668148 5 C s - 69 5.488718 4 C s 87 5.488718 5 C s - 70 -5.197970 4 C px 88 5.197970 5 C px - 39 -3.524262 3 C s 93 -3.524262 6 C s - 111 -3.524262 7 C s 165 -3.524262 10 C s - - Vector 120 Occ=0.000000D+00 E= 8.456493D-01 Symmetry=b2u - MO Center= -5.6D-12, 1.0D-11, 6.4D-17, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 5.830840 3 C s 93 5.830840 6 C s - 111 -5.830840 7 C s 165 -5.830840 10 C s - 71 4.291917 4 C py 89 4.291917 5 C py - 3 -4.048796 1 C s 21 -4.048796 2 C s - 129 4.048796 8 C s 147 4.048796 9 C s - - Vector 121 Occ=0.000000D+00 E= 8.602522D-01 Symmetry=ag - MO Center= -1.1D-12, -6.2D-12, 3.0D-18, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 11.852227 4 C s 87 11.852227 5 C s - 15 -3.868036 1 C s 33 -3.868036 2 C s - 141 -3.868036 8 C s 159 -3.868036 9 C s - 3 3.103404 1 C s 21 3.103404 2 C s - 129 3.103404 8 C s 147 3.103404 9 C s - - Vector 122 Occ=0.000000D+00 E= 8.613267D-01 Symmetry=b1g - MO Center= -1.0D-11, -6.6D-13, 3.4D-15, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 16.862414 4 C py 89 -16.862414 5 C py - 53 14.134743 3 C py 107 -14.134743 6 C py - 125 -14.134743 7 C py 179 14.134743 10 C py - 16 -11.615647 1 C px 34 -11.615647 2 C px - 142 11.615647 8 C px 160 11.615647 9 C px - - Vector 123 Occ=0.000000D+00 E= 8.789509D-01 Symmetry=ag - MO Center= -6.0D-13, 9.6D-13, -8.4D-18, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 -21.823489 4 C s 87 -21.823489 5 C s - 51 20.838408 3 C s 105 20.838408 6 C s - 123 20.838408 7 C s 177 20.838408 10 C s - 15 -9.871809 1 C s 33 -9.871809 2 C s - 141 -9.871809 8 C s 159 -9.871809 9 C s - - Vector 124 Occ=0.000000D+00 E= 8.792625D-01 Symmetry=b3u - MO Center= 4.4D-12, 1.5D-12, 2.7D-16, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 5.524441 1 C s 33 -5.524441 2 C s - 141 5.524441 8 C s 159 -5.524441 9 C s - 57 5.357422 4 C s 75 -5.357422 5 C s - 16 -4.599863 1 C px 34 -4.599863 2 C px - 142 -4.599863 8 C px 160 -4.599863 9 C px - - Vector 125 Occ=0.000000D+00 E= 8.809334D-01 Symmetry=b2g - MO Center= -2.8D-14, -1.4D-14, 6.1D-16, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 5.037121 4 C pz 90 -5.037121 5 C pz - 63 -2.443128 4 C pz 81 2.443128 5 C pz - 54 -1.891815 3 C pz 108 1.891815 6 C pz - 126 1.891815 7 C pz 180 -1.891815 10 C pz - 18 -1.080950 1 C pz 36 1.080950 2 C pz - - Vector 126 Occ=0.000000D+00 E= 8.884830D-01 Symmetry=b1g - MO Center= -3.8D-11, -1.8D-10, -1.3D-16, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 17.729427 4 C py 89 -17.729427 5 C py - 15 -9.076599 1 C s 33 9.076599 2 C s - 141 9.076599 8 C s 159 -9.076599 9 C s - 51 7.884987 3 C s 105 -7.884987 6 C s - 123 7.884987 7 C s 177 -7.884987 10 C s - - Vector 127 Occ=0.000000D+00 E= 8.944093D-01 Symmetry=b2u - MO Center= 4.2D-11, -1.1D-11, -5.5D-17, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 5.546352 1 C s 33 5.546352 2 C s - 141 -5.546352 8 C s 159 -5.546352 9 C s - 71 3.762139 4 C py 89 3.762139 5 C py - 51 -2.686610 3 C s 105 -2.686610 6 C s - 123 2.686610 7 C s 177 2.686610 10 C s - - Vector 128 Occ=0.000000D+00 E= 8.962741D-01 Symmetry=b3u - MO Center= -6.5D-12, 1.9D-10, -4.1D-16, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 23.351348 1 C s 33 -23.351348 2 C s - 141 23.351348 8 C s 159 -23.351348 9 C s - 69 20.474628 4 C s 87 -20.474628 5 C s - 17 9.178026 1 C py 35 -9.178026 2 C py - 143 -9.178026 8 C py 161 9.178026 9 C py - - Vector 129 Occ=0.000000D+00 E= 9.031157D-01 Symmetry=b2u - MO Center= 3.9D-11, 2.8D-11, 1.2D-19, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 25.448891 3 C s 105 25.448891 6 C s - 123 -25.448891 7 C s 177 -25.448891 10 C s - 15 -12.690457 1 C s 33 -12.690457 2 C s - 141 12.690457 8 C s 159 12.690457 9 C s - 71 9.261062 4 C py 89 9.261062 5 C py - - Vector 130 Occ=0.000000D+00 E= 9.099220D-01 Symmetry=ag - MO Center= 9.7D-13, -1.8D-11, 7.2D-18, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 6.525914 3 C s 69 -6.498270 4 C s - 87 -6.498270 5 C s 105 6.525914 6 C s - 123 6.525914 7 C s 177 6.525914 10 C s - 15 -3.406329 1 C s 33 -3.406329 2 C s - 141 -3.406329 8 C s 159 -3.406329 9 C s - - Vector 131 Occ=0.000000D+00 E= 9.157970D-01 Symmetry=b1g - MO Center= -3.0D-11, -1.4D-12, 5.5D-16, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 14.350479 3 C py 107 -14.350479 6 C py - 125 -14.350479 7 C py 179 14.350479 10 C py - 16 -11.205047 1 C px 34 -11.205047 2 C px - 142 11.205047 8 C px 160 11.205047 9 C px - 39 -9.830805 3 C s 93 9.830805 6 C s - - Vector 132 Occ=0.000000D+00 E= 9.389619D-01 Symmetry=b2u - MO Center= -3.1D-12, 3.1D-13, -1.7D-18, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 11.602427 3 C s 105 11.602427 6 C s - 123 -11.602427 7 C s 177 -11.602427 10 C s - 15 -6.340261 1 C s 33 -6.340261 2 C s - 141 6.340261 8 C s 159 6.340261 9 C s - 71 4.000652 4 C py 89 4.000652 5 C py - - Vector 133 Occ=0.000000D+00 E= 9.843195D-01 Symmetry=b3u - MO Center= 1.0D-12, -1.8D-10, -4.2D-17, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 26.457394 4 C px 88 26.457394 5 C px - 16 -12.807045 1 C px 34 -12.807045 2 C px - 142 -12.807045 8 C px 160 -12.807045 9 C px - 53 12.712003 3 C py 107 -12.712003 6 C py - 125 12.712003 7 C py 179 -12.712003 10 C py - - Vector 134 Occ=0.000000D+00 E= 9.898331D-01 Symmetry=b1g - MO Center= 3.1D-12, 1.8D-10, -4.0D-18, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 15.305510 4 C py 89 -15.305510 5 C py - 53 13.313574 3 C py 107 -13.313574 6 C py - 125 -13.313574 7 C py 179 13.313574 10 C py - 16 -11.042619 1 C px 34 -11.042619 2 C px - 142 11.042619 8 C px 160 11.042619 9 C px - - Vector 135 Occ=0.000000D+00 E= 1.092394D+00 Symmetry=b3u - MO Center= -6.0D-13, 9.4D-13, -7.9D-17, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 10.165973 4 C px 88 10.165973 5 C px - 53 7.299895 3 C py 107 -7.299895 6 C py - 125 7.299895 7 C py 179 -7.299895 10 C py - 69 -6.569856 4 C s 87 6.569856 5 C s - 57 5.889541 4 C s 75 -5.889541 5 C s - - Vector 136 Occ=0.000000D+00 E= 1.151031D+00 Symmetry=b2u - MO Center= 7.7D-13, -1.2D-12, 5.0D-18, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 2.897799 3 C s 93 2.897799 6 C s - 111 -2.897799 7 C s 165 -2.897799 10 C s - 71 2.431538 4 C py 89 2.431538 5 C py - 62 2.411614 4 C py 80 2.411614 5 C py - 3 -1.711183 1 C s 21 -1.711183 2 C s - - Vector 137 Occ=0.000000D+00 E= 1.161198D+00 Symmetry=b1g - MO Center= -2.0D-12, -5.2D-13, -3.8D-17, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 7.009736 3 C py 107 -7.009736 6 C py - 125 -7.009736 7 C py 179 7.009736 10 C py - 71 6.361384 4 C py 89 -6.361384 5 C py - 16 -5.847111 1 C px 34 -5.847111 2 C px - 142 5.847111 8 C px 160 5.847111 9 C px - - Vector 138 Occ=0.000000D+00 E= 1.193639D+00 Symmetry=ag - MO Center= 2.0D-13, 1.1D-12, -8.3D-19, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 9.381555 4 C s 75 9.381555 5 C s - 39 -5.249428 3 C s 93 -5.249428 6 C s - 111 -5.249428 7 C s 165 -5.249428 10 C s - 69 4.771703 4 C s 87 4.771703 5 C s - 51 -3.805611 3 C s 105 -3.805611 6 C s - - Vector 139 Occ=0.000000D+00 E= 1.215023D+00 Symmetry=b3g - MO Center= -2.4D-13, 4.2D-13, 4.8D-17, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 195 0.218143 13 H pz 200 0.218143 14 H pz - 205 -0.218143 15 H pz 220 -0.218143 18 H pz - 65 0.195939 4 C d -1 83 0.195939 5 C d -1 - 49 0.193186 3 C d 1 103 -0.193186 6 C d 1 - 121 0.193186 7 C d 1 175 -0.193186 10 C d 1 - - Vector 140 Occ=0.000000D+00 E= 1.260821D+00 Symmetry=b1u - MO Center= -2.2D-13, -1.4D-14, 6.6D-18, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 185 0.254285 11 H pz 190 0.254285 12 H pz - 210 0.254285 16 H pz 215 0.254285 17 H pz - 11 -0.229173 1 C d -1 29 -0.229173 2 C d -1 - 137 0.229173 8 C d -1 155 0.229173 9 C d -1 - 67 0.179078 4 C d 1 85 -0.179078 5 C d 1 - - Vector 141 Occ=0.000000D+00 E= 1.292503D+00 Symmetry=b1u - MO Center= -1.4D-14, 4.6D-13, -1.2D-17, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.308153 4 C d 1 85 -0.308153 5 C d 1 - 13 0.260529 1 C d 1 31 -0.260529 2 C d 1 - 139 0.260529 8 C d 1 157 -0.260529 9 C d 1 - 47 0.184488 3 C d -1 101 0.184488 6 C d -1 - 119 -0.184488 7 C d -1 173 -0.184488 10 C d -1 - - Vector 142 Occ=0.000000D+00 E= 1.293241D+00 Symmetry=au - MO Center= 1.5D-13, 5.2D-13, -2.1D-16, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 195 0.289887 13 H pz 200 -0.289887 14 H pz - 205 0.289887 15 H pz 220 -0.289887 18 H pz - 49 0.233093 3 C d 1 103 0.233093 6 C d 1 - 121 -0.233093 7 C d 1 175 -0.233093 10 C d 1 - 65 0.160252 4 C d -1 83 -0.160252 5 C d -1 - - Vector 143 Occ=0.000000D+00 E= 1.319604D+00 Symmetry=b3g - MO Center= -2.7D-13, -4.5D-13, 4.1D-17, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.278346 4 C d -1 83 0.278346 5 C d -1 - 47 -0.244091 3 C d -1 101 -0.244091 6 C d -1 - 119 -0.244091 7 C d -1 173 -0.244091 10 C d -1 - 11 0.203112 1 C d -1 29 0.203112 2 C d -1 - 137 0.203112 8 C d -1 155 0.203112 9 C d -1 - - Vector 144 Occ=0.000000D+00 E= 1.323769D+00 Symmetry=ag - MO Center= -1.5D-12, 1.9D-12, -8.4D-17, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 2.963984 3 C px 97 -2.963984 6 C px - 115 -2.963984 7 C px 169 2.963984 10 C px - 61 -2.485026 4 C px 79 2.485026 5 C px - 51 2.007074 3 C s 105 2.007074 6 C s - 123 2.007074 7 C s 177 2.007074 10 C s - - Vector 145 Occ=0.000000D+00 E= 1.324471D+00 Symmetry=b2g - MO Center= 1.3D-13, -3.3D-13, -3.4D-17, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.624311 4 C pz 90 -0.624311 5 C pz - 185 -0.241774 11 H pz 190 0.241774 12 H pz - 210 -0.241774 16 H pz 215 0.241774 17 H pz - 54 -0.222042 3 C pz 108 0.222042 6 C pz - 126 0.222042 7 C pz 180 -0.222042 10 C pz - - Vector 146 Occ=0.000000D+00 E= 1.333282D+00 Symmetry=b3g - MO Center= 9.0D-14, -7.6D-14, 3.5D-17, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.269887 1 C d 1 31 -0.269887 2 C d 1 - 139 -0.269887 8 C d 1 157 0.269887 9 C d 1 - 185 -0.218992 11 H pz 190 -0.218992 12 H pz - 210 0.218992 16 H pz 215 0.218992 17 H pz - 195 0.207941 13 H pz 200 0.207941 14 H pz - - Vector 147 Occ=0.000000D+00 E= 1.345894D+00 Symmetry=b2u - MO Center= 1.0D-12, -1.9D-12, -1.2D-17, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 5.894949 3 C s 93 5.894949 6 C s - 111 -5.894949 7 C s 165 -5.894949 10 C s - 62 4.965275 4 C py 80 4.965275 5 C py - 43 4.798826 3 C px 97 -4.798826 6 C px - 115 4.798826 7 C px 169 -4.798826 10 C px - - Vector 148 Occ=0.000000D+00 E= 1.380127D+00 Symmetry=b1u - MO Center= 6.9D-14, -3.3D-13, 1.3D-16, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 195 -0.298891 13 H pz 200 -0.298891 14 H pz - 205 -0.298891 15 H pz 220 -0.298891 18 H pz - 67 0.276114 4 C d 1 85 -0.276114 5 C d 1 - 45 0.171597 3 C pz 99 0.171597 6 C pz - 117 0.171597 7 C pz 171 0.171597 10 C pz - - Vector 149 Occ=0.000000D+00 E= 1.385435D+00 Symmetry=au - MO Center= 2.6D-13, -1.6D-13, -4.7D-16, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.257242 3 C d -1 65 -0.257607 4 C d -1 - 83 0.257607 5 C d -1 101 -0.257242 6 C d -1 - 119 -0.257242 7 C d -1 173 0.257242 10 C d -1 - 185 -0.232906 11 H pz 190 0.232906 12 H pz - 210 0.232906 16 H pz 215 -0.232906 17 H pz - - Vector 150 Occ=0.000000D+00 E= 1.408780D+00 Symmetry=b1g - MO Center= 4.7D-14, 2.9D-14, 4.9D-16, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.826266 3 C py 107 -5.826266 6 C py - 125 -5.826266 7 C py 179 5.826266 10 C py - 62 -5.728470 4 C py 80 5.728470 5 C py - 16 -4.633449 1 C px 34 -4.633449 2 C px - 142 4.633449 8 C px 160 4.633449 9 C px - - Vector 151 Occ=0.000000D+00 E= 1.421223D+00 Symmetry=b3u - MO Center= 8.2D-13, 9.7D-13, 3.7D-17, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 13.194585 4 C px 79 13.194585 5 C px - 15 10.647249 1 C s 33 -10.647249 2 C s - 69 10.602448 4 C s 87 -10.602448 5 C s - 141 10.647249 8 C s 159 -10.647249 9 C s - 39 6.850886 3 C s 93 -6.850886 6 C s - - Vector 152 Occ=0.000000D+00 E= 1.602619D+00 Symmetry=b3u - MO Center= 3.3D-13, 7.6D-13, 1.3D-18, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 23.514017 4 C s 75 -23.514017 5 C s - 3 -12.994505 1 C s 21 12.994505 2 C s - 129 -12.994505 8 C s 147 12.994505 9 C s - 39 -10.257435 3 C s 93 10.257435 6 C s - 111 10.257435 7 C s 165 -10.257435 10 C s - - Vector 153 Occ=0.000000D+00 E= 1.659324D+00 Symmetry=b1g - MO Center= 1.6D-13, -1.0D-12, 8.6D-18, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 18.696847 3 C s 93 -18.696847 6 C s - 111 18.696847 7 C s 165 -18.696847 10 C s - 62 18.201095 4 C py 80 -18.201095 5 C py - 3 14.526740 1 C s 21 -14.526740 2 C s - 129 -14.526740 8 C s 147 14.526740 9 C s - - Vector 154 Occ=0.000000D+00 E= 1.710363D+00 Symmetry=ag - MO Center= -4.0D-14, -1.0D-15, 8.0D-17, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 4.902443 4 C s 87 4.902443 5 C s - 51 -2.565872 3 C s 105 -2.565872 6 C s - 123 -2.565872 7 C s 177 -2.565872 10 C s - 70 -0.672452 4 C px 88 0.672452 5 C px - 52 -0.624298 3 C px 53 -0.624734 3 C py - - Vector 155 Occ=0.000000D+00 E= 1.712263D+00 Symmetry=b2g - MO Center= -2.1D-14, -9.9D-14, 6.6D-17, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 1.284278 4 C pz 81 -1.284278 5 C pz - 45 -0.861935 3 C pz 99 0.861935 6 C pz - 117 0.861935 7 C pz 171 -0.861935 10 C pz - 9 -0.714625 1 C pz 27 0.714625 2 C pz - 135 -0.714625 8 C pz 153 0.714625 9 C pz - - Vector 156 Occ=0.000000D+00 E= 1.722170D+00 Symmetry=b2u - MO Center= 3.0D-13, -1.4D-13, 1.8D-17, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 1.262855 3 C s 105 1.262855 6 C s - 123 -1.262855 7 C s 177 -1.262855 10 C s - 44 -0.830346 3 C py 98 -0.830346 6 C py - 116 -0.830346 7 C py 170 -0.830346 10 C py - 15 -0.742091 1 C s 33 -0.742091 2 C s - - Vector 157 Occ=0.000000D+00 E= 1.753137D+00 Symmetry=ag - MO Center= 1.3D-14, -1.1D-14, 2.4D-17, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 1.923422 4 C s 87 1.923422 5 C s - 51 -0.888315 3 C s 105 -0.888315 6 C s - 123 -0.888315 7 C s 177 -0.888315 10 C s - 3 -0.704620 1 C s 21 -0.704620 2 C s - 129 -0.704620 8 C s 147 -0.704620 9 C s - - Vector 158 Occ=0.000000D+00 E= 1.756804D+00 Symmetry=au - MO Center= 4.2D-14, 3.9D-13, 1.6D-17, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.690700 1 C pz 27 -0.690700 2 C pz - 135 -0.690700 8 C pz 153 0.690700 9 C pz - 18 -0.464699 1 C pz 36 0.464699 2 C pz - 144 0.464699 8 C pz 162 -0.464699 9 C pz - 45 0.448538 3 C pz 99 -0.448538 6 C pz - - Vector 159 Occ=0.000000D+00 E= 1.780904D+00 Symmetry=b1u - MO Center= 4.1D-14, 1.0D-13, -8.7D-18, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.472118 3 C pz 99 0.472118 6 C pz - 117 0.472118 7 C pz 171 0.472118 10 C pz - 63 -0.416403 4 C pz 81 -0.416403 5 C pz - 67 -0.388454 4 C d 1 85 0.388454 5 C d 1 - 195 -0.286443 13 H pz 200 -0.286443 14 H pz - - Vector 160 Occ=0.000000D+00 E= 1.819010D+00 Symmetry=b2g - MO Center= 1.8D-14, -2.6D-13, 4.3D-17, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.670837 4 C pz 90 -0.670837 5 C pz - 63 -0.528722 4 C pz 81 0.528722 5 C pz - 9 -0.360198 1 C pz 27 0.360198 2 C pz - 135 -0.360198 8 C pz 153 0.360198 9 C pz - 47 0.353085 3 C d -1 101 -0.353085 6 C d -1 - - Vector 161 Occ=0.000000D+00 E= 1.820781D+00 Symmetry=b2u - MO Center= 1.9D-14, 5.1D-14, 1.1D-20, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 3.536597 3 C s 105 3.536597 6 C s - 123 -3.536597 7 C s 177 -3.536597 10 C s - 15 -2.147208 1 C s 33 -2.147208 2 C s - 141 2.147208 8 C s 159 2.147208 9 C s - 71 1.472505 4 C py 89 1.472505 5 C py - - Vector 162 Occ=0.000000D+00 E= 1.822812D+00 Symmetry=b1g - MO Center= -2.8D-12, 1.4D-13, 1.1D-17, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 5.733780 4 C py 89 -5.733780 5 C py - 39 4.620941 3 C s 93 -4.620941 6 C s - 111 4.620941 7 C s 165 -4.620941 10 C s - 3 4.464428 1 C s 21 -4.464428 2 C s - 129 -4.464428 8 C s 147 4.464428 9 C s - - Vector 163 Occ=0.000000D+00 E= 1.829385D+00 Symmetry=ag - MO Center= -9.0D-13, 1.0D-12, 9.7D-18, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 9.451198 4 C s 87 9.451198 5 C s - 51 -5.464444 3 C s 105 -5.464444 6 C s - 123 -5.464444 7 C s 177 -5.464444 10 C s - 70 -2.174805 4 C px 88 2.174805 5 C px - 57 1.537991 4 C s 75 1.537991 5 C s - - Vector 164 Occ=0.000000D+00 E= 1.836791D+00 Symmetry=b2u - MO Center= 2.3D-12, 9.6D-13, -2.4D-17, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.560098 1 C s 33 2.560098 2 C s - 141 -2.560098 8 C s 159 -2.560098 9 C s - 51 -2.284980 3 C s 105 -2.284980 6 C s - 123 2.284980 7 C s 177 2.284980 10 C s - 39 2.189972 3 C s 93 2.189972 6 C s - - Vector 165 Occ=0.000000D+00 E= 1.838277D+00 Symmetry=b3g - MO Center= -5.4D-14, -9.7D-14, -6.6D-18, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.403647 4 C d -1 83 0.403647 5 C d -1 - 45 0.368407 3 C pz 99 0.368407 6 C pz - 117 -0.368407 7 C pz 171 -0.368407 10 C pz - 195 -0.357570 13 H pz 200 -0.357570 14 H pz - 205 0.357570 15 H pz 220 0.357570 18 H pz - - Vector 166 Occ=0.000000D+00 E= 1.861870D+00 Symmetry=ag - MO Center= -1.1D-12, 1.5D-12, -8.7D-18, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 2.650601 3 C s 105 2.650601 6 C s - 123 2.650601 7 C s 177 2.650601 10 C s - 15 -2.360158 1 C s 33 -2.360158 2 C s - 141 -2.360158 8 C s 159 -2.360158 9 C s - 44 0.866455 3 C py 98 0.866455 6 C py - - Vector 167 Occ=0.000000D+00 E= 1.879183D+00 Symmetry=b1g - MO Center= -1.8D-13, 7.4D-14, 2.4D-16, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 6.186961 3 C s 93 -6.186961 6 C s - 111 6.186961 7 C s 165 -6.186961 10 C s - 62 5.814914 4 C py 80 -5.814914 5 C py - 71 4.504038 4 C py 89 -4.504038 5 C py - 15 -2.158523 1 C s 33 2.158523 2 C s - - Vector 168 Occ=0.000000D+00 E= 1.882450D+00 Symmetry=b3u - MO Center= 1.9D-12, -1.1D-13, 1.1D-17, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 8.065860 4 C px 88 8.065860 5 C px - 69 3.954952 4 C s 87 -3.954952 5 C s - 51 3.691137 3 C s 105 -3.691137 6 C s - 123 -3.691137 7 C s 177 3.691137 10 C s - 15 3.443128 1 C s 33 -3.443128 2 C s - - Vector 169 Occ=0.000000D+00 E= 1.885151D+00 Symmetry=b3u - MO Center= -2.3D-13, -9.2D-16, 3.8D-17, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 5.094338 1 C s 33 -5.094338 2 C s - 141 5.094338 8 C s 159 -5.094338 9 C s - 70 4.067159 4 C px 88 4.067159 5 C px - 16 -3.207208 1 C px 34 -3.207208 2 C px - 142 -3.207208 8 C px 160 -3.207208 9 C px - - Vector 170 Occ=0.000000D+00 E= 1.896372D+00 Symmetry=b2u - MO Center= 6.3D-14, -3.8D-12, -4.5D-17, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.813851 1 C s 21 2.813851 2 C s - 129 -2.813851 8 C s 147 -2.813851 9 C s - 39 -2.185967 3 C s 93 -2.185967 6 C s - 111 2.185967 7 C s 165 2.185967 10 C s - 44 1.743675 3 C py 98 1.743675 6 C py - - Vector 171 Occ=0.000000D+00 E= 1.972445D+00 Symmetry=au - MO Center= -6.9D-13, 7.4D-14, 3.0D-17, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 195 0.363094 13 H pz 200 -0.363094 14 H pz - 205 0.363094 15 H pz 220 -0.363094 18 H pz - 49 -0.265886 3 C d 1 103 -0.265886 6 C d 1 - 121 0.265886 7 C d 1 175 0.265886 10 C d 1 - 65 -0.255611 4 C d -1 83 0.255611 5 C d -1 - - Vector 172 Occ=0.000000D+00 E= 1.983099D+00 Symmetry=b3g - MO Center= 6.7D-13, 1.5D-11, 8.4D-17, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 185 0.408237 11 H pz 190 0.408237 12 H pz - 210 -0.408237 16 H pz 215 -0.408237 17 H pz - 11 0.269990 1 C d -1 29 0.269990 2 C d -1 - 137 0.269990 8 C d -1 155 0.269990 9 C d -1 - 13 0.220672 1 C d 1 31 -0.220672 2 C d 1 - - Vector 173 Occ=0.000000D+00 E= 1.985313D+00 Symmetry=b1u - MO Center= -1.2D-13, -1.5D-11, -3.9D-20, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 185 0.395413 11 H pz 190 0.395413 12 H pz - 210 0.395413 16 H pz 215 0.395413 17 H pz - 11 0.288408 1 C d -1 29 0.288408 2 C d -1 - 137 -0.288408 8 C d -1 155 -0.288408 9 C d -1 - 195 0.225513 13 H pz 200 0.225513 14 H pz - - Vector 174 Occ=0.000000D+00 E= 1.994588D+00 Symmetry=ag - MO Center= 1.4D-13, 1.0D-13, 2.2D-17, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 4.647951 4 C s 75 4.647951 5 C s - 69 -3.047189 4 C s 87 -3.047189 5 C s - 61 -2.623564 4 C px 79 2.623564 5 C px - 51 2.239660 3 C s 105 2.239660 6 C s - 123 2.239660 7 C s 177 2.239660 10 C s - - Vector 175 Occ=0.000000D+00 E= 2.002063D+00 Symmetry=b3u - MO Center= 1.5D-12, -1.4D-12, 2.6D-17, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.683666 1 C s 33 -7.683666 2 C s - 69 7.712887 4 C s 87 -7.712887 5 C s - 141 7.683666 8 C s 159 -7.683666 9 C s - 57 -3.345239 4 C s 75 3.345239 5 C s - 17 2.889353 1 C py 35 -2.889353 2 C py - - Vector 176 Occ=0.000000D+00 E= 2.058133D+00 Symmetry=ag - MO Center= -2.6D-12, -9.5D-12, 1.5D-18, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 9.857294 4 C s 87 9.857294 5 C s - 51 -8.097158 3 C s 105 -8.097158 6 C s - 123 -8.097158 7 C s 177 -8.097158 10 C s - 15 3.162150 1 C s 33 3.162150 2 C s - 141 3.162150 8 C s 159 3.162150 9 C s - - Vector 177 Occ=0.000000D+00 E= 2.077848D+00 Symmetry=b2g - MO Center= -2.6D-14, -7.8D-14, -1.9D-17, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.939495 4 C pz 90 -0.939495 5 C pz - 49 -0.387212 3 C d 1 103 -0.387212 6 C d 1 - 121 -0.387212 7 C d 1 175 -0.387212 10 C d 1 - 195 0.350675 13 H pz 200 -0.350675 14 H pz - 205 -0.350675 15 H pz 220 0.350675 18 H pz - - Vector 178 Occ=0.000000D+00 E= 2.114568D+00 Symmetry=b2u - MO Center= 3.7D-12, 8.7D-12, 6.4D-19, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 10.991822 3 C s 105 10.991822 6 C s - 123 -10.991822 7 C s 177 -10.991822 10 C s - 15 -5.681071 1 C s 33 -5.681071 2 C s - 141 5.681071 8 C s 159 5.681071 9 C s - 71 4.451633 4 C py 89 4.451633 5 C py - - Vector 179 Occ=0.000000D+00 E= 2.150825D+00 Symmetry=b1g - MO Center= -2.9D-12, 3.9D-13, 5.2D-17, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 5.960791 4 C py 80 -5.960791 5 C py - 71 4.778940 4 C py 89 -4.778940 5 C py - 44 3.472656 3 C py 51 3.464913 3 C s - 98 -3.472656 6 C py 105 -3.464913 6 C s - 116 -3.472656 7 C py 123 3.464913 7 C s - - Vector 180 Occ=0.000000D+00 E= 2.178303D+00 Symmetry=b3u - MO Center= 1.1D-12, -1.5D-13, 2.0D-18, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 16.633425 4 C px 88 16.633425 5 C px - 53 9.102947 3 C py 107 -9.102947 6 C py - 125 9.102947 7 C py 179 -9.102947 10 C py - 16 -8.679944 1 C px 34 -8.679944 2 C px - 142 -8.679944 8 C px 160 -8.679944 9 C px - - Vector 181 Occ=0.000000D+00 E= 2.187285D+00 Symmetry=b1g - MO Center= 6.2D-12, -4.8D-13, 3.2D-17, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 6.049006 3 C py 107 -6.049006 6 C py - 125 -6.049006 7 C py 179 6.049006 10 C py - 16 -4.463080 1 C px 34 -4.463080 2 C px - 142 4.463080 8 C px 160 4.463080 9 C px - 71 2.389472 4 C py 89 -2.389472 5 C py - - Vector 182 Occ=0.000000D+00 E= 2.188274D+00 Symmetry=b2u - MO Center= -6.8D-12, 2.1D-13, 3.9D-17, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 5.553728 3 C s 105 5.553728 6 C s - 123 -5.553728 7 C s 177 -5.553728 10 C s - 15 -3.533023 1 C s 33 -3.533023 2 C s - 141 3.533023 8 C s 159 3.533023 9 C s - 52 2.362965 3 C px 106 -2.362965 6 C px - - Vector 183 Occ=0.000000D+00 E= 2.204312D+00 Symmetry=ag - MO Center= 1.6D-12, -2.3D-13, 9.9D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 4.275807 4 C s 75 4.275807 5 C s - 3 -1.786368 1 C s 21 -1.786368 2 C s - 44 -1.784965 3 C py 98 -1.784965 6 C py - 116 1.784965 7 C py 129 -1.786368 8 C s - 147 -1.786368 9 C s 170 1.784965 10 C py - - Vector 184 Occ=0.000000D+00 E= 2.204388D+00 Symmetry=b1u - MO Center= 9.7D-14, 6.2D-14, -9.9D-15, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.354264 3 C d 1 103 -0.354264 6 C d 1 - 121 -0.354264 7 C d 1 175 0.354264 10 C d 1 - 47 -0.321129 3 C d -1 101 -0.321129 6 C d -1 - 119 0.321129 7 C d -1 173 0.321129 10 C d -1 - 195 -0.251728 13 H pz 200 -0.251728 14 H pz - - Vector 185 Occ=0.000000D+00 E= 2.205167D+00 Symmetry=b3u - MO Center= -1.5D-12, 1.7D-12, 1.3D-16, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 2.839937 4 C s 75 -2.839937 5 C s - 61 2.454328 4 C px 79 2.454328 5 C px - 3 -2.173800 1 C s 21 2.173800 2 C s - 129 -2.173800 8 C s 147 2.173800 9 C s - 69 -2.154375 4 C s 87 2.154375 5 C s - - Vector 186 Occ=0.000000D+00 E= 2.263345D+00 Symmetry=b1g - MO Center= 5.9D-12, -4.9D-13, -1.3D-17, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 12.212781 4 C py 89 -12.212781 5 C py - 53 8.298768 3 C py 107 -8.298768 6 C py - 125 -8.298768 7 C py 179 8.298768 10 C py - 16 -7.272745 1 C px 34 -7.272745 2 C px - 142 7.272745 8 C px 160 7.272745 9 C px - - Vector 187 Occ=0.000000D+00 E= 2.270314D+00 Symmetry=b2u - MO Center= -6.1D-12, 2.9D-13, 9.6D-19, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 2.648313 3 C s 105 2.648313 6 C s - 123 -2.648313 7 C s 177 -2.648313 10 C s - 62 2.224315 4 C py 80 2.224315 5 C py - 3 2.162629 1 C s 21 2.162629 2 C s - 129 -2.162629 8 C s 147 -2.162629 9 C s - - Vector 188 Occ=0.000000D+00 E= 2.279614D+00 Symmetry=b2g - MO Center= -1.9D-14, 1.4D-13, -1.0D-16, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.647432 4 C d 1 85 0.647432 5 C d 1 - 72 0.548839 4 C pz 90 -0.548839 5 C pz - 13 0.287324 1 C d 1 31 0.287324 2 C d 1 - 139 0.287324 8 C d 1 157 0.287324 9 C d 1 - 11 -0.247354 1 C d -1 29 0.247354 2 C d -1 - - Vector 189 Occ=0.000000D+00 E= 2.320102D+00 Symmetry=b3g - MO Center= -1.9D-14, 4.8D-13, 7.1D-17, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.441742 3 C d -1 101 0.441742 6 C d -1 - 119 0.441742 7 C d -1 173 0.441742 10 C d -1 - 11 0.335681 1 C d -1 29 0.335681 2 C d -1 - 137 0.335681 8 C d -1 155 0.335681 9 C d -1 - 65 0.259761 4 C d -1 83 0.259761 5 C d -1 - - Vector 190 Occ=0.000000D+00 E= 2.323574D+00 Symmetry=au - MO Center= -4.1D-14, 6.8D-15, 7.4D-17, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.470735 1 C d 1 31 0.470735 2 C d 1 - 139 -0.470735 8 C d 1 157 -0.470735 9 C d 1 - 65 -0.395670 4 C d -1 83 0.395670 5 C d -1 - 185 0.195269 11 H pz 190 -0.195269 12 H pz - 210 -0.195269 16 H pz 215 0.195269 17 H pz - - Vector 191 Occ=0.000000D+00 E= 2.385001D+00 Symmetry=b3u - MO Center= -1.3D-12, -3.1D-12, -3.1D-18, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 7.699343 4 C s 87 -7.699343 5 C s - 15 7.446460 1 C s 33 -7.446460 2 C s - 141 7.446460 8 C s 159 -7.446460 9 C s - 61 6.969791 4 C px 79 6.969791 5 C px - 39 3.773335 3 C s 93 -3.773335 6 C s - - Vector 192 Occ=0.000000D+00 E= 2.393752D+00 Symmetry=b1u - MO Center= -5.5D-14, -3.7D-13, -1.8D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.379829 3 C d -1 101 0.379829 6 C d -1 - 119 -0.379829 7 C d -1 173 -0.379829 10 C d -1 - 11 0.347095 1 C d -1 29 0.347095 2 C d -1 - 137 -0.347095 8 C d -1 155 -0.347095 9 C d -1 - 49 0.294344 3 C d 1 103 -0.294344 6 C d 1 - - Vector 193 Occ=0.000000D+00 E= 2.414646D+00 Symmetry=b1g - MO Center= 5.9D-14, 3.9D-12, -3.3D-19, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 2.581393 3 C py 107 -2.581393 6 C py - 125 -2.581393 7 C py 179 2.581393 10 C py - 71 2.104922 4 C py 89 -2.104922 5 C py - 16 -1.430635 1 C px 34 -1.430635 2 C px - 142 1.430635 8 C px 160 1.430635 9 C px - - Vector 194 Occ=0.000000D+00 E= 2.426441D+00 Symmetry=ag - MO Center= 9.7D-13, -6.0D-14, 1.8D-16, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 -4.268191 4 C s 87 -4.268191 5 C s - 51 3.888491 3 C s 105 3.888491 6 C s - 123 3.888491 7 C s 177 3.888491 10 C s - 57 -2.576880 4 C s 75 -2.576880 5 C s - 15 -1.752498 1 C s 33 -1.752498 2 C s - - Vector 195 Occ=0.000000D+00 E= 2.428986D+00 Symmetry=b3g - MO Center= -6.2D-14, -2.1D-13, 3.3D-17, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 -0.459247 4 C d -1 83 -0.459247 5 C d -1 - 49 0.436464 3 C d 1 103 -0.436464 6 C d 1 - 121 0.436464 7 C d 1 175 -0.436464 10 C d 1 - 195 -0.228872 13 H pz 200 -0.228872 14 H pz - 205 0.228872 15 H pz 220 0.228872 18 H pz - - Vector 196 Occ=0.000000D+00 E= 2.480633D+00 Symmetry=b2g - MO Center= 6.9D-14, 1.4D-13, -1.7D-17, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.427837 1 C d 1 31 0.427837 2 C d 1 - 139 0.427837 8 C d 1 157 0.427837 9 C d 1 - 72 0.420029 4 C pz 90 -0.420029 5 C pz - 11 0.310484 1 C d -1 29 -0.310484 2 C d -1 - 137 -0.310484 8 C d -1 155 0.310484 9 C d -1 - - Vector 197 Occ=0.000000D+00 E= 2.532645D+00 Symmetry=au - MO Center= 1.2D-13, -7.6D-14, -1.0D-16, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.468257 1 C d -1 29 -0.468257 2 C d -1 - 137 0.468257 8 C d -1 155 -0.468257 9 C d -1 - 49 -0.302551 3 C d 1 103 -0.302551 6 C d 1 - 121 0.302551 7 C d 1 175 0.302551 10 C d 1 - 47 -0.260267 3 C d -1 101 0.260267 6 C d -1 - - Vector 198 Occ=0.000000D+00 E= 2.575450D+00 Symmetry=b3u - MO Center= 3.7D-13, -4.4D-14, 1.1D-17, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 7.986196 4 C s 75 -7.986196 5 C s - 15 -5.620154 1 C s 33 5.620154 2 C s - 141 -5.620154 8 C s 159 5.620154 9 C s - 69 -4.554490 4 C s 87 4.554490 5 C s - 61 3.581735 4 C px 79 3.581735 5 C px - - Vector 199 Occ=0.000000D+00 E= 2.631753D+00 Symmetry=b2u - MO Center= -1.2D-16, 4.5D-13, -9.4D-18, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 3.475215 3 C s 93 3.475215 6 C s - 111 -3.475215 7 C s 165 -3.475215 10 C s - 51 -2.220489 3 C s 105 -2.220489 6 C s - 123 2.220489 7 C s 177 2.220489 10 C s - 62 1.967785 4 C py 80 1.967785 5 C py - - Vector 200 Occ=0.000000D+00 E= 2.644111D+00 Symmetry=b1g - MO Center= 6.6D-13, -3.8D-13, 3.0D-17, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 3.182471 1 C s 21 -3.182471 2 C s - 129 -3.182471 8 C s 147 3.182471 9 C s - 71 1.930247 4 C py 89 -1.930247 5 C py - 15 -1.900828 1 C s 33 1.900828 2 C s - 141 1.900828 8 C s 159 -1.900828 9 C s - - Vector 201 Occ=0.000000D+00 E= 2.659197D+00 Symmetry=au - MO Center= 4.7D-14, 4.2D-14, 1.2D-16, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.523954 4 C d -1 83 -0.523954 5 C d -1 - 13 0.346891 1 C d 1 31 0.346891 2 C d 1 - 139 -0.346891 8 C d 1 157 -0.346891 9 C d 1 - 47 0.323935 3 C d -1 101 -0.323935 6 C d -1 - 119 -0.323935 7 C d -1 173 0.323935 10 C d -1 - - Vector 202 Occ=0.000000D+00 E= 2.679985D+00 Symmetry=ag - MO Center= 3.1D-14, -3.7D-13, -3.2D-18, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 3.912934 4 C s 75 3.912934 5 C s - 39 -3.343828 3 C s 93 -3.343828 6 C s - 111 -3.343828 7 C s 165 -3.343828 10 C s - 51 1.601812 3 C s 105 1.601812 6 C s - 123 1.601812 7 C s 177 1.601812 10 C s - - Vector 203 Occ=0.000000D+00 E= 2.695268D+00 Symmetry=b2g - MO Center= 5.7D-14, -3.1D-13, 9.7D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.518348 4 C d 1 85 0.518348 5 C d 1 - 47 -0.382728 3 C d -1 101 0.382728 6 C d -1 - 119 -0.382728 7 C d -1 173 0.382728 10 C d -1 - 11 0.289851 1 C d -1 29 -0.289851 2 C d -1 - 137 -0.289851 8 C d -1 155 0.289851 9 C d -1 - - Vector 204 Occ=0.000000D+00 E= 2.759590D+00 Symmetry=b2u - MO Center= -4.7D-13, 2.7D-14, 2.1D-18, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 3.384362 3 C s 105 3.384362 6 C s - 123 -3.384362 7 C s 177 -3.384362 10 C s - 71 1.354527 4 C py 89 1.354527 5 C py - 52 1.175263 3 C px 106 -1.175263 6 C px - 124 1.175263 7 C px 178 -1.175263 10 C px - - Vector 205 Occ=0.000000D+00 E= 2.784669D+00 Symmetry=ag - MO Center= -1.3D-12, 1.9D-12, -8.6D-18, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 1.665750 4 C s 87 1.665750 5 C s - 51 -1.326451 3 C s 105 -1.326451 6 C s - 123 -1.326451 7 C s 177 -1.326451 10 C s - 3 -0.817501 1 C s 21 -0.817501 2 C s - 129 -0.817501 8 C s 147 -0.817501 9 C s - - Vector 206 Occ=0.000000D+00 E= 2.801614D+00 Symmetry=b2u - MO Center= 5.9D-14, -2.1D-12, -7.8D-18, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 1.454186 4 C py 89 1.454186 5 C py - 15 1.177847 1 C s 33 1.177847 2 C s - 141 -1.177847 8 C s 159 -1.177847 9 C s - 182 0.823843 11 H s 187 0.823843 12 H s - 207 -0.823843 16 H s 212 -0.823843 17 H s - - Vector 207 Occ=0.000000D+00 E= 2.812497D+00 Symmetry=b3u - MO Center= 1.1D-12, 2.5D-13, -1.5D-17, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 2.869259 4 C px 79 2.869259 5 C px - 15 -1.615667 1 C s 33 1.615667 2 C s - 141 -1.615667 8 C s 159 1.615667 9 C s - 3 1.308064 1 C s 21 -1.308064 2 C s - 129 1.308064 8 C s 147 -1.308064 9 C s - - Vector 208 Occ=0.000000D+00 E= 2.828753D+00 Symmetry=b1g - MO Center= -6.7D-14, 1.4D-14, 5.8D-18, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 4.418195 3 C py 107 -4.418195 6 C py - 125 -4.418195 7 C py 179 4.418195 10 C py - 16 -3.546264 1 C px 34 -3.546264 2 C px - 142 3.546264 8 C px 160 3.546264 9 C px - 71 3.476764 4 C py 89 -3.476764 5 C py - - Vector 209 Occ=0.000000D+00 E= 2.915016D+00 Symmetry=b3u - MO Center= 1.9D-12, -3.1D-13, 6.6D-18, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 6.055904 4 C s 75 -6.055904 5 C s - 39 -4.628538 3 C s 93 4.628538 6 C s - 111 4.628538 7 C s 165 -4.628538 10 C s - 3 -4.065084 1 C s 21 4.065084 2 C s - 129 -4.065084 8 C s 147 4.065084 9 C s - - Vector 210 Occ=0.000000D+00 E= 2.923527D+00 Symmetry=ag - MO Center= -2.0D-12, 1.2D-13, -1.6D-18, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.783170 1 C s 33 1.783170 2 C s - 141 1.783170 8 C s 159 1.783170 9 C s - 51 -1.386930 3 C s 105 -1.386930 6 C s - 123 -1.386930 7 C s 177 -1.386930 10 C s - 70 0.787508 4 C px 88 -0.787508 5 C px - - Vector 211 Occ=0.000000D+00 E= 2.951296D+00 Symmetry=b3u - MO Center= -4.2D-14, 9.8D-14, -2.4D-18, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.641990 1 C s 33 -4.641990 2 C s - 141 4.641990 8 C s 159 -4.641990 9 C s - 61 4.484091 4 C px 79 4.484091 5 C px - 69 3.578560 4 C s 87 -3.578560 5 C s - 57 3.413818 4 C s 75 -3.413818 5 C s - - Vector 212 Occ=0.000000D+00 E= 3.015504D+00 Symmetry=b1g - MO Center= -9.7D-14, 1.3D-13, 2.4D-18, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 2.312664 4 C py 80 -2.312664 5 C py - 53 -2.049631 3 C py 107 2.049631 6 C py - 125 2.049631 7 C py 179 -2.049631 10 C py - 39 1.724055 3 C s 93 -1.724055 6 C s - 111 1.724055 7 C s 165 -1.724055 10 C s - - Vector 213 Occ=0.000000D+00 E= 3.107352D+00 Symmetry=b1g - MO Center= -5.9D-14, -1.5D-14, 2.1D-18, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.259961 1 C px 34 1.259961 2 C px - 142 -1.259961 8 C px 160 -1.259961 9 C px - 53 -1.246315 3 C py 107 1.246315 6 C py - 125 1.246315 7 C py 179 -1.246315 10 C py - 51 0.929404 3 C s 105 -0.929404 6 C s - - Vector 214 Occ=0.000000D+00 E= 3.146457D+00 Symmetry=b2u - MO Center= 8.3D-14, -7.2D-14, -2.4D-18, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 3.983406 3 C s 105 3.983406 6 C s - 123 -3.983406 7 C s 177 -3.983406 10 C s - 15 -2.380630 1 C s 33 -2.380630 2 C s - 141 2.380630 8 C s 159 2.380630 9 C s - 52 1.528229 3 C px 106 -1.528229 6 C px - - Vector 215 Occ=0.000000D+00 E= 3.171949D+00 Symmetry=ag - MO Center= -2.6D-14, 1.2D-14, -9.8D-19, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 -2.554732 4 C s 87 -2.554732 5 C s - 51 2.448967 3 C s 105 2.448967 6 C s - 123 2.448967 7 C s 177 2.448967 10 C s - 15 -1.174237 1 C s 33 -1.174237 2 C s - 141 -1.174237 8 C s 159 -1.174237 9 C s - - Vector 216 Occ=0.000000D+00 E= 3.265956D+00 Symmetry=b3u - MO Center= 4.7D-14, -1.9D-13, -6.1D-19, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.612361 1 C s 33 -2.612361 2 C s - 141 2.612361 8 C s 159 -2.612361 9 C s - 69 2.365382 4 C s 87 -2.365382 5 C s - 61 -1.583686 4 C px 79 -1.583686 5 C px - 57 -1.204382 4 C s 75 1.204382 5 C s - - Vector 217 Occ=0.000000D+00 E= 3.557309D+00 Symmetry=b3u - MO Center= 8.0D-14, -9.5D-14, 1.3D-18, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 -2.442024 4 C s 75 2.442024 5 C s - 15 2.395993 1 C s 33 -2.395993 2 C s - 141 2.395993 8 C s 159 -2.395993 9 C s - 69 2.349464 4 C s 87 -2.349464 5 C s - 3 1.382213 1 C s 21 -1.382213 2 C s - - Vector 218 Occ=0.000000D+00 E= 3.674828D+00 Symmetry=b1g - MO Center= 3.0D-15, 1.4D-13, 8.1D-19, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 2.178093 3 C s 93 -2.178093 6 C s - 111 2.178093 7 C s 165 -2.178093 10 C s - 3 1.982873 1 C s 21 -1.982873 2 C s - 129 -1.982873 8 C s 147 1.982873 9 C s - 62 1.879483 4 C py 80 -1.879483 5 C py - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 1465.174109462269 0.000000000000 0.000000000000 - 0.000000000000 578.568019308844 0.000000000000 - 0.000000000000 0.000000000000 2043.742128771113 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -34.000000 -34.000000 68.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 -0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - - 2 2 0 0 -38.487902 -191.432706 -191.432706 344.377510 - 2 1 1 0 0.000000 0.000000 0.000000 -0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -38.313642 -431.366038 -431.366038 824.418435 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -48.300634 -24.150317 -24.150317 0.000000 - - Line search: - step= 1.00 grad=-5.8D-06 hess= 2.0D-06 energy= -385.445328 mode=accept - new step= 1.00 predicted energy= -385.445328 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 3 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.70933911 -2.43107837 0.00000000 - 2 C 6.0000 -0.70933911 -2.43107837 0.00000000 - 3 C 6.0000 -1.40189029 -1.24466965 0.00000000 - 4 C 6.0000 -0.71260568 0.00000000 0.00000000 - 5 C 6.0000 0.71260568 0.00000000 0.00000000 - 6 C 6.0000 1.40189029 -1.24466965 0.00000000 - 7 C 6.0000 1.40189029 1.24466965 0.00000000 - 8 C 6.0000 0.70933911 2.43107837 0.00000000 - 9 C 6.0000 -0.70933911 2.43107837 0.00000000 - 10 C 6.0000 -1.40189029 1.24466965 0.00000000 - 11 H 1.0000 1.24762563 -3.37968290 0.00000000 - 12 H 1.0000 -1.24762563 -3.37968290 0.00000000 - 13 H 1.0000 -2.49362071 -1.23969883 0.00000000 - 14 H 1.0000 2.49362071 -1.23969883 0.00000000 - 15 H 1.0000 2.49362071 1.23969883 0.00000000 - 16 H 1.0000 1.24762563 3.37968290 0.00000000 - 17 H 1.0000 -1.24762563 3.37968290 0.00000000 - 18 H 1.0000 -2.49362071 1.23969883 0.00000000 - - Atomic Mass - ----------- - - C 12.000000 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 457.3509384167 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name D2h - Group number 26 - Group order 8 - No. of unique centers 5 - - Symmetry unique atoms - - 1 3 4 11 13 - - - NWChem DFT Module - ----------------- - - - naphthalene in ma-SVP basis set - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C ma-svp 8 18 4s3p1d - H ma-svp 3 5 2s1p - - - Symmetry analysis of basis - -------------------------- - - ag 43 - au 13 - b1g 38 - b1u 16 - b2g 16 - b2u 38 - b3g 13 - b3u 43 - - - The DFT is already converged - - Total DFT energy = -385.445328173379 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 18 - No. of electrons : 68 - Alpha electrons : 34 - Beta electrons : 34 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 220 - number of shells: 104 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06-2X Method XC Functional - Hartree-Fock (Exact) Exchange 0.540 - M06-2X Exchange Functional 1.000 - M06-2X Correlation Potential 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 15.0 434 - H 0.35 45 16.0 434 - Grid pruning is: on - Number of quadrature shells: 237 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - - NWChem DFT Gradient Module - -------------------------- - - - naphthalene in ma-SVP basis set - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C 1.340457 -4.594072 0.000000 0.000213 0.000137 0.000000 - 2 C -1.340457 -4.594072 0.000000 -0.000213 0.000137 0.000000 - 3 C -2.649189 -2.352085 0.000000 0.000038 -0.000161 0.000000 - 4 C -1.346629 0.000000 0.000000 0.000187 0.000000 0.000000 - 5 C 1.346629 0.000000 0.000000 -0.000187 0.000000 -0.000000 - 6 C 2.649189 -2.352085 0.000000 -0.000038 -0.000161 0.000000 - 7 C 2.649189 2.352085 0.000000 -0.000038 0.000161 0.000000 - 8 C 1.340457 4.594072 0.000000 0.000213 -0.000137 0.000000 - 9 C -1.340457 4.594072 0.000000 -0.000213 -0.000137 0.000000 - 10 C -2.649189 2.352085 0.000000 0.000038 0.000161 0.000000 - 11 H 2.357671 -6.386675 0.000000 -0.000083 -0.000052 0.000000 - 12 H -2.357671 -6.386675 0.000000 0.000083 -0.000052 0.000000 - 13 H -4.712260 -2.342691 0.000000 -0.000008 0.000049 0.000000 - 14 H 4.712260 -2.342691 0.000000 0.000008 0.000049 0.000000 - 15 H 4.712260 2.342691 0.000000 0.000008 -0.000049 0.000000 - 16 H 2.357671 6.386675 0.000000 -0.000083 0.000052 0.000000 - 17 H -2.357671 6.386675 0.000000 0.000083 0.000052 0.000000 - 18 H -4.712260 2.342691 0.000000 -0.000008 -0.000049 0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 1.72 | - ---------------------------------------- - | WALL | 0.00 | 1.72 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -385.44532817 -3.8D-06 0.00012 0.00003 0.00078 0.00207 33.4 - ok ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.41868 0.00007 - 2 Stretch 1 6 1.37375 -0.00011 - 3 Stretch 1 11 1.09069 0.00000 - 4 Stretch 2 3 1.37375 -0.00011 - 5 Stretch 2 12 1.09069 0.00000 - 6 Stretch 3 4 1.42278 0.00004 - 7 Stretch 3 13 1.09174 0.00001 - 8 Stretch 4 5 1.42521 -0.00012 - 9 Stretch 4 10 1.42278 0.00004 - 10 Stretch 5 6 1.42278 0.00004 - 11 Stretch 5 7 1.42278 0.00004 - 12 Stretch 6 14 1.09174 0.00001 - 13 Stretch 7 8 1.37375 -0.00011 - 14 Stretch 7 15 1.09174 0.00001 - 15 Stretch 8 9 1.41868 0.00007 - 16 Stretch 8 16 1.09069 0.00000 - 17 Stretch 9 10 1.37375 -0.00011 - 18 Stretch 9 17 1.09069 0.00000 - 19 Stretch 10 18 1.09174 0.00001 - 20 Bend 1 2 3 120.27371 -0.00000 - 21 Bend 1 2 12 119.57278 -0.00005 - 22 Bend 1 6 5 120.74908 -0.00001 - 23 Bend 1 6 14 120.53458 0.00003 - 24 Bend 2 1 6 120.27371 -0.00000 - 25 Bend 2 1 11 119.57278 -0.00005 - 26 Bend 2 3 4 120.74908 -0.00001 - 27 Bend 2 3 13 120.53458 0.00003 - 28 Bend 3 2 12 120.15351 0.00005 - 29 Bend 3 4 5 118.97721 0.00001 - 30 Bend 3 4 10 122.04558 -0.00003 - 31 Bend 4 3 13 118.71634 -0.00002 - 32 Bend 4 5 6 118.97721 0.00001 - 33 Bend 4 5 7 118.97721 0.00001 - 34 Bend 4 10 9 120.74908 -0.00001 - 35 Bend 4 10 18 118.71634 -0.00002 - 36 Bend 5 4 10 118.97721 0.00001 - 37 Bend 5 6 14 118.71634 -0.00002 - 38 Bend 5 7 8 120.74908 -0.00001 - 39 Bend 5 7 15 118.71634 -0.00002 - 40 Bend 6 1 11 120.15351 0.00005 - 41 Bend 6 5 7 122.04558 -0.00003 - 42 Bend 7 8 9 120.27371 -0.00000 - 43 Bend 7 8 16 120.15351 0.00005 - 44 Bend 8 7 15 120.53458 0.00003 - 45 Bend 8 9 10 120.27371 -0.00000 - 46 Bend 8 9 17 119.57278 -0.00005 - 47 Bend 9 8 16 119.57278 -0.00005 - 48 Bend 9 10 18 120.53458 0.00003 - 49 Bend 10 9 17 120.15351 0.00005 - 50 Torsion 1 2 3 4 0.00000 -0.00000 - 51 Torsion 1 2 3 13 180.00000 0.00000 - 52 Torsion 1 6 5 4 0.00000 0.00000 - 53 Torsion 1 6 5 7 180.00000 -0.00000 - 54 Torsion 2 1 6 5 0.00000 0.00000 - 55 Torsion 2 1 6 14 180.00000 -0.00000 - 56 Torsion 2 3 4 5 0.00000 0.00000 - 57 Torsion 2 3 4 10 180.00000 0.00000 - 58 Torsion 3 2 1 6 0.00000 -0.00000 - 59 Torsion 3 2 1 11 180.00000 -0.00000 - 60 Torsion 3 4 5 6 0.00000 -0.00000 - 61 Torsion 3 4 5 7 180.00000 0.00000 - 62 Torsion 3 4 10 9 180.00000 -0.00000 - 63 Torsion 3 4 10 18 0.00000 -0.00000 - 64 Torsion 4 3 2 12 180.00000 -0.00000 - 65 Torsion 4 5 6 14 180.00000 0.00000 - 66 Torsion 4 5 7 8 0.00000 -0.00000 - 67 Torsion 4 5 7 15 180.00000 -0.00000 - 68 Torsion 4 10 9 8 0.00000 0.00000 - 69 Torsion 4 10 9 17 180.00000 0.00000 - 70 Torsion 5 4 3 13 180.00000 -0.00000 - 71 Torsion 5 4 10 9 0.00000 -0.00000 - 72 Torsion 5 4 10 18 180.00000 0.00000 - 73 Torsion 5 6 1 11 180.00000 0.00000 - 74 Torsion 5 7 8 9 0.00000 -0.00000 - 75 Torsion 5 7 8 16 180.00000 -0.00000 - 76 Torsion 6 1 2 12 180.00000 0.00000 - 77 Torsion 6 5 4 10 180.00000 -0.00000 - 78 Torsion 6 5 7 8 180.00000 0.00000 - 79 Torsion 6 5 7 15 0.00000 0.00000 - 80 Torsion 7 5 4 10 -0.00000 0.00000 - 81 Torsion 7 5 6 14 0.00000 -0.00000 - 82 Torsion 7 8 9 10 0.00000 0.00000 - 83 Torsion 7 8 9 17 180.00000 -0.00000 - 84 Torsion 8 9 10 18 180.00000 -0.00000 - 85 Torsion 9 8 7 15 180.00000 0.00000 - 86 Torsion 10 4 3 13 0.00000 0.00000 - 87 Torsion 10 9 8 16 180.00000 0.00000 - 88 Torsion 11 1 2 12 0.00000 -0.00000 - 89 Torsion 11 1 6 14 0.00000 -0.00000 - 90 Torsion 12 2 3 13 0.00000 0.00000 - 91 Torsion 15 7 8 16 0.00000 0.00000 - 92 Torsion 16 8 9 17 -0.00000 0.00000 - 93 Torsion 17 9 10 18 0.00000 -0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - naphthalene in ma-SVP basis set - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C ma-svp 8 18 4s3p1d - H ma-svp 3 5 2s1p - - - Symmetry analysis of basis - -------------------------- - - ag 43 - au 13 - b1g 38 - b1u 16 - b2g 16 - b2u 38 - b3g 13 - b3u 43 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 18 - No. of electrons : 68 - Alpha electrons : 34 - Beta electrons : 34 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 220 - number of shells: 104 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06-2X Method XC Functional - Hartree-Fock (Exact) Exchange 0.540 - M06-2X Exchange Functional 1.000 - M06-2X Correlation Potential 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 15.0 434 - H 0.35 45 16.0 434 - Grid pruning is: on - Number of quadrature shells: 237 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - WARNING : Found 2 linear dependencies - S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 2.40765E-06 - Largest S eigenvalue : 3.84253E-06 - - - !! The overlap matrix has 2 vectors deemed linearly dependent with - eigenvalues: - 2.41D-06 3.84D-06 - - - Loading old vectors from job with title : - -naphthalene in ma-SVP basis set - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 ag 2 b3u 3 b2u 4 ag 5 b1g - 6 b3u 7 b2u 8 ag 9 b1g 10 b3u - 11 ag 12 b2u 13 b3u 14 ag 15 b1g - 16 b2u 17 b3u 18 ag 19 b2u 20 b1g - 21 ag 22 b3u 23 ag 24 b1g 25 b2u - 26 b1u 27 b3u 28 b2u 29 b1g 30 b3g - 31 ag 32 b2g 33 b1u 34 au 35 b3g - 36 b2g 37 ag 38 b2u 39 b3u 40 b1u - 41 b1g 42 ag 43 ag 44 b3u - - Time after variat. SCF: 33.7 - Time prior to 1st pass: 33.7 - - Grid_pts file = ./dft_napht_masvp.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 11 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 242 - Stack Space remaining (MW): 26.21 26212740 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -385.4453284766 -8.43D+02 4.88D-05 2.39D-06 34.6 - d= 0,ls=0.0,diis 2 -385.4453288463 -3.70D-07 4.91D-06 7.46D-08 35.4 - - - Total DFT energy = -385.445328846270 - One electron energy = -1424.315734432040 - Coulomb energy = 638.464716493611 - Exchange-Corr. energy = -56.942311605817 - Nuclear repulsion energy = 457.348000697976 - - Numeric. integr. density = 67.999984342753 - - Total iterative time = 1.7s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 9.0 9.0 - au 1.0 1.0 - b1g 6.0 6.0 - b1u 2.0 2.0 - b2g 1.0 1.0 - b2u 7.0 7.0 - b3g 1.0 1.0 - b3u 7.0 7.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.056958D+01 Symmetry=ag - MO Center= 1.8D-12, 6.2D-15, 2.1D-21, r^2= 5.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 0.697896 4 C s 73 0.697896 5 C s - 69 -0.120853 4 C s 87 -0.120853 5 C s - 51 0.059439 3 C s 105 0.059439 6 C s - 123 0.059439 7 C s 177 0.059439 10 C s - 37 0.035078 3 C s 91 0.035078 6 C s - - Vector 2 Occ=2.000000D+00 E=-1.056899D+01 Symmetry=b3u - MO Center= -1.8D-12, 1.2D-14, 1.7D-21, r^2= 5.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 0.697183 4 C s 73 -0.697183 5 C s - 70 -0.056204 4 C px 88 -0.056204 5 C px - 37 0.039113 3 C s 91 -0.039113 6 C s - 109 -0.039113 7 C s 163 0.039113 10 C s - 56 0.032400 4 C s 74 -0.032400 5 C s - - Vector 3 Occ=2.000000D+00 E=-1.056411D+01 Symmetry=b2u - MO Center= -9.1D-12, 1.6D-10, -8.1D-19, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.394553 3 C s 91 0.394553 6 C s - 109 -0.394553 7 C s 163 -0.394553 10 C s - 1 0.298449 1 C s 19 0.298449 2 C s - 127 -0.298449 8 C s 145 -0.298449 9 C s - 51 -0.063722 3 C s 105 -0.063722 6 C s - - Vector 4 Occ=2.000000D+00 E=-1.056406D+01 Symmetry=ag - MO Center= -4.3D-11, -1.7D-10, 3.3D-21, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.390502 3 C s 91 0.390502 6 C s - 109 0.390502 7 C s 163 0.390502 10 C s - 1 0.302470 1 C s 19 0.302470 2 C s - 127 0.302470 8 C s 145 0.302470 9 C s - 69 -0.086889 4 C s 87 -0.086889 5 C s - - Vector 5 Occ=2.000000D+00 E=-1.056400D+01 Symmetry=b1g - MO Center= 1.1D-11, 2.5D-10, -4.5D-18, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.461077 3 C s 91 -0.461077 6 C s - 109 0.461077 7 C s 163 -0.461077 10 C s - 1 -0.178952 1 C s 19 0.178952 2 C s - 127 0.178952 8 C s 145 -0.178952 9 C s - 71 -0.083702 4 C py 89 0.083702 5 C py - - Vector 6 Occ=2.000000D+00 E=-1.056396D+01 Symmetry=b3u - MO Center= 4.5D-11, -2.5D-10, 2.1D-18, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.459541 3 C s 91 -0.459541 6 C s - 109 -0.459541 7 C s 163 0.459541 10 C s - 1 -0.178856 1 C s 19 0.178856 2 C s - 127 -0.178856 8 C s 145 0.178856 9 C s - 55 -0.053849 4 C s 73 0.053849 5 C s - - Vector 7 Occ=2.000000D+00 E=-1.056324D+01 Symmetry=b2u - MO Center= -3.5D-12, 4.7D-10, 9.7D-18, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.394530 1 C s 19 0.394530 2 C s - 127 -0.394530 8 C s 145 -0.394530 9 C s - 37 -0.298266 3 C s 91 -0.298266 6 C s - 109 0.298266 7 C s 163 0.298266 10 C s - 15 -0.028217 1 C s 33 -0.028217 2 C s - - Vector 8 Occ=2.000000D+00 E=-1.056323D+01 Symmetry=ag - MO Center= -6.0D-12, -4.6D-10, 4.5D-21, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.391494 1 C s 19 0.391494 2 C s - 127 0.391494 8 C s 145 0.391494 9 C s - 37 -0.301586 3 C s 91 -0.301586 6 C s - 109 -0.301586 7 C s 163 -0.301586 10 C s - 51 0.032710 3 C s 105 0.032710 6 C s - - Vector 9 Occ=2.000000D+00 E=-1.056281D+01 Symmetry=b1g - MO Center= 1.6D-12, -4.3D-11, 4.1D-19, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.460970 1 C s 19 -0.460970 2 C s - 127 -0.460970 8 C s 145 0.460970 9 C s - 37 0.178770 3 C s 91 -0.178770 6 C s - 109 0.178770 7 C s 163 -0.178770 10 C s - 53 0.080255 3 C py 107 -0.080255 6 C py - - Vector 10 Occ=2.000000D+00 E=-1.056279D+01 Symmetry=b3u - MO Center= 4.6D-12, 4.5D-11, -1.3D-17, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.461024 1 C s 19 -0.461024 2 C s - 127 0.461024 8 C s 145 -0.461024 9 C s - 37 0.178476 3 C s 91 -0.178476 6 C s - 109 -0.178476 7 C s 163 0.178476 10 C s - 70 -0.085594 4 C px 88 -0.085594 5 C px - - Vector 11 Occ=2.000000D+00 E=-9.761535D-01 Symmetry=ag - MO Center= -7.0D-18, 4.4D-17, 1.5D-31, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 0.255102 4 C s 74 0.255102 5 C s - 69 0.189056 4 C s 87 0.189056 5 C s - 38 0.162479 3 C s 92 0.162479 6 C s - 110 0.162479 7 C s 164 0.162479 10 C s - 2 0.134040 1 C s 20 0.134040 2 C s - - Vector 12 Occ=2.000000D+00 E=-9.189262D-01 Symmetry=b2u - MO Center= -7.2D-15, 1.6D-14, -1.9D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.225081 1 C s 20 0.225081 2 C s - 128 -0.225081 8 C s 146 -0.225081 9 C s - 38 0.158685 3 C s 92 0.158685 6 C s - 110 -0.158685 7 C s 164 -0.158685 10 C s - 1 -0.116644 1 C s 19 -0.116644 2 C s - - Vector 13 Occ=2.000000D+00 E=-8.664818D-01 Symmetry=b3u - MO Center= 3.1D-16, 2.2D-16, 2.9D-30, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 0.228771 3 C s 92 -0.228771 6 C s - 110 -0.228771 7 C s 164 0.228771 10 C s - 56 0.201116 4 C s 74 -0.201116 5 C s - 70 -0.157489 4 C px 88 -0.157489 5 C px - 37 -0.116437 3 C s 91 0.116437 6 C s - - Vector 14 Occ=2.000000D+00 E=-8.312193D-01 Symmetry=ag - MO Center= 4.5D-15, -1.5D-14, -1.0D-17, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 -0.245150 4 C s 74 -0.245150 5 C s - 2 0.230290 1 C s 20 0.230290 2 C s - 128 0.230290 8 C s 146 0.230290 9 C s - 55 0.120097 4 C s 73 0.120097 5 C s - 1 -0.116160 1 C s 19 -0.116160 2 C s - - Vector 15 Occ=2.000000D+00 E=-8.079376D-01 Symmetry=b1g - MO Center= 8.9D-15, -5.1D-16, -3.7D-31, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.277691 4 C py 89 -0.277691 5 C py - 38 -0.234138 3 C s 92 0.234138 6 C s - 110 -0.234138 7 C s 164 0.234138 10 C s - 2 0.160340 1 C s 20 -0.160340 2 C s - 128 -0.160340 8 C s 146 0.160340 9 C s - - Vector 16 Occ=2.000000D+00 E=-7.069704D-01 Symmetry=b2u - MO Center= 9.8D-17, -1.2D-15, 1.3D-32, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 -0.186974 3 C s 105 -0.186974 6 C s - 123 0.186974 7 C s 177 0.186974 10 C s - 38 0.186030 3 C s 92 0.186030 6 C s - 110 -0.186030 7 C s 164 -0.186030 10 C s - 59 -0.159491 4 C py 77 -0.159491 5 C py - - Vector 17 Occ=2.000000D+00 E=-6.923881D-01 Symmetry=b3u - MO Center= 2.9D-16, 1.9D-14, 3.0D-16, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 0.200103 4 C s 74 -0.200103 5 C s - 2 0.187896 1 C s 20 -0.187896 2 C s - 128 0.187896 8 C s 146 -0.187896 9 C s - 41 0.167642 3 C py 95 -0.167642 6 C py - 113 0.167642 7 C py 167 -0.167642 10 C py - - Vector 18 Occ=2.000000D+00 E=-6.775480D-01 Symmetry=ag - MO Center= -5.9D-16, -1.9D-17, 9.3D-31, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 0.198866 4 C px 76 -0.198866 5 C px - 38 -0.169109 3 C s 92 -0.169109 6 C s - 110 -0.169109 7 C s 164 -0.169109 10 C s - 69 -0.149224 4 C s 87 -0.149224 5 C s - 56 0.142272 4 C s 74 0.142272 5 C s - - Vector 19 Occ=2.000000D+00 E=-5.927178D-01 Symmetry=b2u - MO Center= 8.3D-17, 3.7D-16, -2.8D-31, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.185461 3 C s 105 0.185461 6 C s - 123 -0.185461 7 C s 177 -0.185461 10 C s - 40 0.154015 3 C px 94 -0.154015 6 C px - 112 0.154015 7 C px 166 -0.154015 10 C px - 4 -0.146440 1 C px 22 0.146440 2 C px - - Vector 20 Occ=2.000000D+00 E=-5.826969D-01 Symmetry=b1g - MO Center= -5.7D-15, -3.4D-14, 1.1D-16, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.341490 3 C s 93 -0.341490 6 C s - 111 0.341490 7 C s 165 -0.341490 10 C s - 3 0.282357 1 C s 21 -0.282357 2 C s - 129 -0.282357 8 C s 147 0.282357 9 C s - 62 0.180687 4 C py 80 -0.180687 5 C py - - Vector 21 Occ=2.000000D+00 E=-5.695241D-01 Symmetry=ag - MO Center= 1.1D-16, 1.8D-14, 7.1D-16, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.214379 1 C py 23 0.214379 2 C py - 131 -0.214379 8 C py 149 -0.214379 9 C py - 41 -0.143105 3 C py 95 -0.143105 6 C py - 113 0.143105 7 C py 167 0.143105 10 C py - 57 -0.142107 4 C s 75 -0.142107 5 C s - - Vector 22 Occ=2.000000D+00 E=-5.177067D-01 Symmetry=b3u - MO Center= 1.7D-14, 5.2D-14, 2.1D-17, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 0.391934 4 C s 75 -0.391934 5 C s - 70 0.227493 4 C px 88 0.227493 5 C px - 40 0.212380 3 C px 94 0.212380 6 C px - 112 0.212380 7 C px 166 0.212380 10 C px - 191 -0.205632 13 H s 196 0.205632 14 H s - - Vector 23 Occ=2.000000D+00 E=-5.140696D-01 Symmetry=ag - MO Center= -2.0D-14, 4.3D-15, 3.5D-16, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 0.248307 4 C px 76 -0.248307 5 C px - 4 0.224645 1 C px 22 -0.224645 2 C px - 130 0.224645 8 C px 148 -0.224645 9 C px - 57 0.151500 4 C s 75 0.151500 5 C s - 181 0.117348 11 H s 186 0.117348 12 H s - - Vector 24 Occ=2.000000D+00 E=-4.874009D-01 Symmetry=b1g - MO Center= 4.0D-13, -4.0D-14, -9.4D-17, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.238315 3 C px 94 0.238315 6 C px - 112 -0.238315 7 C px 166 -0.238315 10 C px - 71 0.224942 4 C py 89 -0.224942 5 C py - 191 -0.193700 13 H s 196 0.193700 14 H s - 201 -0.193700 15 H s 216 0.193700 18 H s - - Vector 25 Occ=2.000000D+00 E=-4.866695D-01 Symmetry=b2u - MO Center= -4.1D-13, -1.6D-14, -1.2D-29, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 59 -0.225397 4 C py 77 -0.225397 5 C py - 41 0.213034 3 C py 95 0.213034 6 C py - 113 0.213034 7 C py 167 0.213034 10 C py - 5 -0.191414 1 C py 23 -0.191414 2 C py - 131 -0.191414 8 C py 149 -0.191414 9 C py - - Vector 26 Occ=2.000000D+00 E=-4.689924D-01 Symmetry=b1u - MO Center= -3.7D-16, 7.3D-15, -2.5D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.242451 4 C pz 78 0.242451 5 C pz - 42 0.165224 3 C pz 96 0.165224 6 C pz - 114 0.165224 7 C pz 168 0.165224 10 C pz - 6 0.135633 1 C pz 24 0.135633 2 C pz - 132 0.135633 8 C pz 150 0.135633 9 C pz - - Vector 27 Occ=2.000000D+00 E=-4.677244D-01 Symmetry=b3u - MO Center= -6.0D-16, 9.5D-16, -8.3D-29, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.218727 1 C py 23 -0.218727 2 C py - 131 -0.218727 8 C py 149 0.218727 9 C py - 181 -0.202928 11 H s 186 0.202928 12 H s - 206 -0.202928 16 H s 211 0.202928 17 H s - 39 -0.197469 3 C s 93 0.197469 6 C s - - Vector 28 Occ=2.000000D+00 E=-4.346043D-01 Symmetry=b2u - MO Center= 9.3D-15, 5.5D-15, 2.8D-16, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.242864 1 C px 22 -0.242864 2 C px - 130 -0.242864 8 C px 148 0.242864 9 C px - 191 -0.149446 13 H s 196 -0.149446 14 H s - 201 0.149446 15 H s 216 0.149446 18 H s - 40 0.147023 3 C px 94 -0.147023 6 C px - - Vector 29 Occ=2.000000D+00 E=-4.012231D-01 Symmetry=b1g - MO Center= 8.2D-15, -3.8D-15, -1.3D-16, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.228737 3 C py 95 -0.228737 6 C py - 113 -0.228737 7 C py 167 0.228737 10 C py - 59 -0.224698 4 C py 77 0.224698 5 C py - 5 0.186884 1 C py 23 -0.186884 2 C py - 131 0.186884 8 C py 149 -0.186884 9 C py - - Vector 30 Occ=2.000000D+00 E=-3.985531D-01 Symmetry=b3g - MO Center= -6.3D-17, -7.3D-15, -6.8D-17, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.236312 1 C pz 24 0.236312 2 C pz - 132 -0.236312 8 C pz 150 -0.236312 9 C pz - 42 0.155973 3 C pz 96 0.155973 6 C pz - 114 -0.155973 7 C pz 168 -0.155973 10 C pz - 9 0.136077 1 C pz 27 0.136077 2 C pz - - Vector 31 Occ=2.000000D+00 E=-3.931189D-01 Symmetry=ag - MO Center= 1.1D-15, -1.0D-14, 6.7D-18, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 0.280095 4 C px 76 -0.280095 5 C px - 191 0.170150 13 H s 196 0.170150 14 H s - 201 0.170150 15 H s 216 0.170150 18 H s - 4 -0.166446 1 C px 22 0.166446 2 C px - 40 -0.165948 3 C px 94 0.165948 6 C px - - Vector 32 Occ=2.000000D+00 E=-3.499732D-01 Symmetry=b2g - MO Center= 4.3D-16, 1.3D-16, 1.6D-17, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.233298 3 C pz 96 -0.233298 6 C pz - 114 -0.233298 7 C pz 168 0.233298 10 C pz - 60 0.195444 4 C pz 78 -0.195444 5 C pz - 45 0.146682 3 C pz 99 -0.146682 6 C pz - 117 -0.146682 7 C pz 171 0.146682 10 C pz - - Vector 33 Occ=2.000000D+00 E=-3.009994D-01 Symmetry=b1u - MO Center= -5.5D-16, 3.2D-16, -2.1D-16, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.269676 4 C pz 78 0.269676 5 C pz - 6 -0.233967 1 C pz 24 -0.233967 2 C pz - 132 -0.233967 8 C pz 150 -0.233967 9 C pz - 63 0.190647 4 C pz 81 0.190647 5 C pz - 9 -0.160712 1 C pz 27 -0.160712 2 C pz - - Vector 34 Occ=2.000000D+00 E=-2.718850D-01 Symmetry=au - MO Center= -1.8D-16, -2.2D-16, 9.1D-17, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.254799 3 C pz 96 -0.254799 6 C pz - 114 0.254799 7 C pz 168 -0.254799 10 C pz - 45 0.185939 3 C pz 99 -0.185939 6 C pz - 117 0.185939 7 C pz 171 -0.185939 10 C pz - 6 -0.168014 1 C pz 24 0.168014 2 C pz - - Vector 35 Occ=0.000000D+00 E=-1.985761D-02 Symmetry=b3g - MO Center= 3.1D-16, 5.7D-15, 9.1D-16, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.284792 3 C pz 99 0.284792 6 C pz - 117 -0.284792 7 C pz 171 -0.284792 10 C pz - 42 0.257085 3 C pz 96 0.257085 6 C pz - 114 -0.257085 7 C pz 168 -0.257085 10 C pz - 54 0.252984 3 C pz 108 0.252984 6 C pz - - Vector 36 Occ=0.000000D+00 E= 7.788554D-03 Symmetry=b2g - MO Center= -1.1D-15, 1.8D-14, -9.1D-16, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.406229 4 C pz 90 -0.406229 5 C pz - 18 0.374042 1 C pz 36 -0.374042 2 C pz - 144 0.374042 8 C pz 162 -0.374042 9 C pz - 63 0.341403 4 C pz 81 -0.341403 5 C pz - 9 0.282245 1 C pz 27 -0.282245 2 C pz - - Vector 37 Occ=0.000000D+00 E= 1.935091D-02 Symmetry=ag - MO Center= 3.5D-15, -3.1D-15, -1.6D-17, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 8.494942 4 C s 87 8.494942 5 C s - 51 -5.143058 3 C s 105 -5.143058 6 C s - 123 -5.143058 7 C s 177 -5.143058 10 C s - 70 -2.886634 4 C px 88 2.886634 5 C px - 53 -1.302461 3 C py 107 -1.302461 6 C py - - Vector 38 Occ=0.000000D+00 E= 2.527275D-02 Symmetry=b2u - MO Center= 8.5D-15, -1.4D-13, -2.9D-16, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.188519 1 C s 33 6.188519 2 C s - 141 -6.188519 8 C s 159 -6.188519 9 C s - 51 -4.489915 3 C s 105 -4.489915 6 C s - 123 4.489915 7 C s 177 4.489915 10 C s - 53 2.932871 3 C py 107 2.932871 6 C py - - Vector 39 Occ=0.000000D+00 E= 2.618339D-02 Symmetry=b3u - MO Center= -1.2D-13, 9.8D-17, -2.8D-16, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 5.755212 4 C px 88 5.755212 5 C px - 51 3.773138 3 C s 105 -3.773138 6 C s - 123 -3.773138 7 C s 177 3.773138 10 C s - 15 -3.713644 1 C s 33 3.713644 2 C s - 141 -3.713644 8 C s 159 3.713644 9 C s - - Vector 40 Occ=0.000000D+00 E= 3.774470D-02 Symmetry=b1u - MO Center= -1.4D-15, -6.7D-15, 9.0D-20, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 0.748390 3 C pz 108 0.748390 6 C pz - 126 0.748390 7 C pz 180 0.748390 10 C pz - 72 -0.665011 4 C pz 90 -0.665011 5 C pz - 63 -0.252736 4 C pz 81 -0.252736 5 C pz - 18 -0.245753 1 C pz 36 -0.245753 2 C pz - - Vector 41 Occ=0.000000D+00 E= 4.672848D-02 Symmetry=b1g - MO Center= -3.3D-14, -1.2D-13, -5.8D-30, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 9.874497 4 C py 89 -9.874497 5 C py - 15 -6.284804 1 C s 33 6.284804 2 C s - 141 6.284804 8 C s 159 -6.284804 9 C s - 53 4.927268 3 C py 107 -4.927268 6 C py - 125 -4.927268 7 C py 179 4.927268 10 C py - - Vector 42 Occ=0.000000D+00 E= 4.733674D-02 Symmetry=ag - MO Center= 1.6D-13, 4.8D-13, -4.5D-17, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 11.659498 3 C s 105 11.659498 6 C s - 123 11.659498 7 C s 177 11.659498 10 C s - 69 -9.755109 4 C s 87 -9.755109 5 C s - 15 -6.808950 1 C s 33 -6.808950 2 C s - 141 -6.808950 8 C s 159 -6.808950 9 C s - - Vector 43 Occ=0.000000D+00 E= 6.661565D-02 Symmetry=ag - MO Center= 2.1D-12, 1.6D-12, 1.0D-15, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 14.421183 4 C s 87 14.421183 5 C s - 51 -7.614558 3 C s 105 -7.614558 6 C s - 123 -7.614558 7 C s 177 -7.614558 10 C s - 70 -3.040640 4 C px 88 3.040640 5 C px - 53 -1.913784 3 C py 107 -1.913784 6 C py - - Vector 44 Occ=0.000000D+00 E= 7.809823D-02 Symmetry=b3u - MO Center= -2.9D-12, -3.9D-13, -3.0D-15, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 15.397107 1 C s 33 -15.397107 2 C s - 141 15.397107 8 C s 159 -15.397107 9 C s - 69 11.717312 4 C s 87 -11.717312 5 C s - 70 10.335185 4 C px 88 10.335185 5 C px - 51 5.355349 3 C s 105 -5.355349 6 C s - - Vector 45 Occ=0.000000D+00 E= 7.836255D-02 Symmetry=b2u - MO Center= -2.8D-13, 1.6D-12, -9.0D-16, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 17.497362 3 C s 105 17.497362 6 C s - 123 -17.497362 7 C s 177 -17.497362 10 C s - 15 -7.913789 1 C s 33 -7.913789 2 C s - 141 7.913789 8 C s 159 7.913789 9 C s - 71 6.478733 4 C py 89 6.478733 5 C py - - Vector 46 Occ=0.000000D+00 E= 8.242185D-02 Symmetry=b1u - MO Center= 2.9D-16, 1.9D-15, -2.1D-16, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.308602 1 C pz 36 0.308602 2 C pz - 144 0.308602 8 C pz 162 0.308602 9 C pz - 54 0.289275 3 C pz 108 0.289275 6 C pz - 126 0.289275 7 C pz 180 0.289275 10 C pz - 45 -0.252162 3 C pz 99 -0.252162 6 C pz - - Vector 47 Occ=0.000000D+00 E= 9.112269D-02 Symmetry=b2g - MO Center= -4.4D-15, -1.1D-16, 2.8D-15, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 4.167858 4 C pz 90 -4.167858 5 C pz - 54 -2.325456 3 C pz 108 2.325456 6 C pz - 126 2.325456 7 C pz 180 -2.325456 10 C pz - 18 -0.967594 1 C pz 36 0.967594 2 C pz - 144 -0.967594 8 C pz 162 0.967594 9 C pz - - Vector 48 Occ=0.000000D+00 E= 1.024620D-01 Symmetry=b2u - MO Center= -5.0D-12, 1.9D-12, -3.7D-13, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.116561 1 C s 33 7.116561 2 C s - 141 -7.116561 8 C s 159 -7.116561 9 C s - 71 4.382412 4 C py 89 4.382412 5 C py - 53 2.635221 3 C py 107 2.635221 6 C py - 125 2.635221 7 C py 179 2.635221 10 C py - - Vector 49 Occ=0.000000D+00 E= 1.061335D-01 Symmetry=b3g - MO Center= 9.3D-17, 1.5D-15, 3.7D-13, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.624036 1 C pz 36 0.624036 2 C pz - 144 -0.624036 8 C pz 162 -0.624036 9 C pz - 9 -0.242549 1 C pz 27 -0.242549 2 C pz - 135 0.242549 8 C pz 153 0.242549 9 C pz - 54 -0.161388 3 C pz 108 -0.161388 6 C pz - - Vector 50 Occ=0.000000D+00 E= 1.144048D-01 Symmetry=au - MO Center= -6.1D-16, -1.7D-14, -9.7D-17, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.736721 1 C pz 36 -1.736721 2 C pz - 144 -1.736721 8 C pz 162 1.736721 9 C pz - 54 0.703440 3 C pz 108 -0.703440 6 C pz - 126 0.703440 7 C pz 180 -0.703440 10 C pz - 45 0.256916 3 C pz 99 -0.256916 6 C pz - - Vector 51 Occ=0.000000D+00 E= 1.198726D-01 Symmetry=b1g - MO Center= 2.3D-12, -1.6D-12, -3.5D-27, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -10.550897 3 C py 107 10.550897 6 C py - 125 10.550897 7 C py 179 -10.550897 10 C py - 16 9.637749 1 C px 34 9.637749 2 C px - 142 -9.637749 8 C px 160 -9.637749 9 C px - 51 5.740891 3 C s 105 -5.740891 6 C s - - Vector 52 Occ=0.000000D+00 E= 1.290469D-01 Symmetry=b3u - MO Center= 9.8D-14, 3.7D-12, 6.0D-16, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 7.093955 3 C s 105 -7.093955 6 C s - 123 -7.093955 7 C s 177 7.093955 10 C s - 15 -3.814596 1 C s 33 3.814596 2 C s - 141 -3.814596 8 C s 159 3.814596 9 C s - 69 3.620120 4 C s 87 -3.620120 5 C s - - Vector 53 Occ=0.000000D+00 E= 1.340501D-01 Symmetry=ag - MO Center= 3.2D-12, 8.8D-13, 5.7D-18, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 9.145812 4 C s 87 9.145812 5 C s - 51 -6.851640 3 C s 105 -6.851640 6 C s - 123 -6.851640 7 C s 177 -6.851640 10 C s - 52 -2.494142 3 C px 106 2.494142 6 C px - 124 2.494142 7 C px 178 -2.494142 10 C px - - Vector 54 Occ=0.000000D+00 E= 1.515859D-01 Symmetry=b1u - MO Center= -2.9D-19, 3.1D-15, 5.1D-17, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.772164 1 C pz 36 0.772164 2 C pz - 144 0.772164 8 C pz 162 0.772164 9 C pz - 54 -0.586130 3 C pz 108 -0.586130 6 C pz - 126 -0.586130 7 C pz 180 -0.586130 10 C pz - 72 -0.315474 4 C pz 90 -0.315474 5 C pz - - Vector 55 Occ=0.000000D+00 E= 1.540948D-01 Symmetry=au - MO Center= 8.0D-16, -1.0D-15, 6.6D-17, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 0.781673 3 C pz 108 -0.781673 6 C pz - 126 0.781673 7 C pz 180 -0.781673 10 C pz - 9 0.441584 1 C pz 27 -0.441584 2 C pz - 135 -0.441584 8 C pz 153 0.441584 9 C pz - 18 -0.413021 1 C pz 36 0.413021 2 C pz - - Vector 56 Occ=0.000000D+00 E= 1.605922D-01 Symmetry=ag - MO Center= -7.2D-11, -1.6D-11, 7.1D-17, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 21.345316 3 C s 105 21.345316 6 C s - 123 21.345316 7 C s 177 21.345316 10 C s - 15 -16.122557 1 C s 33 -16.122557 2 C s - 141 -16.122557 8 C s 159 -16.122557 9 C s - 69 -10.819811 4 C s 87 -10.819811 5 C s - - Vector 57 Occ=0.000000D+00 E= 1.608587D-01 Symmetry=b1g - MO Center= 2.2D-11, 8.9D-11, 1.0D-17, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 19.504095 4 C py 89 -19.504095 5 C py - 15 -15.368062 1 C s 33 15.368062 2 C s - 141 15.368062 8 C s 159 -15.368062 9 C s - 51 13.236655 3 C s 105 -13.236655 6 C s - 123 13.236655 7 C s 177 -13.236655 10 C s - - Vector 58 Occ=0.000000D+00 E= 1.689944D-01 Symmetry=b2g - MO Center= -3.7D-15, 1.1D-14, -4.6D-16, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 3.084828 1 C pz 36 -3.084828 2 C pz - 144 3.084828 8 C pz 162 -3.084828 9 C pz - 72 -2.584614 4 C pz 90 2.584614 5 C pz - 54 1.968199 3 C pz 108 -1.968199 6 C pz - 126 -1.968199 7 C pz 180 1.968199 10 C pz - - Vector 59 Occ=0.000000D+00 E= 1.734431D-01 Symmetry=b1u - MO Center= -2.6D-14, 2.6D-15, -5.2D-17, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 2.518552 4 C pz 90 2.518552 5 C pz - 54 -1.728192 3 C pz 108 -1.728192 6 C pz - 126 -1.728192 7 C pz 180 -1.728192 10 C pz - 63 -0.476490 4 C pz 81 -0.476490 5 C pz - 18 0.440120 1 C pz 36 0.440120 2 C pz - - Vector 60 Occ=0.000000D+00 E= 1.750106D-01 Symmetry=b3u - MO Center= -1.6D-12, -1.2D-11, 6.8D-16, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 8.349299 1 C s 33 -8.349299 2 C s - 141 8.349299 8 C s 159 -8.349299 9 C s - 70 -7.819969 4 C px 88 -7.819969 5 C px - 53 -6.715674 3 C py 69 6.687207 4 C s - 87 -6.687207 5 C s 107 6.715674 6 C py - - Vector 61 Occ=0.000000D+00 E= 1.797791D-01 Symmetry=ag - MO Center= 4.7D-11, 2.5D-11, 2.9D-17, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 36.932644 4 C s 87 36.932644 5 C s - 51 -29.049192 3 C s 105 -29.049192 6 C s - 123 -29.049192 7 C s 177 -29.049192 10 C s - 15 10.082487 1 C s 33 10.082487 2 C s - 141 10.082487 8 C s 159 10.082487 9 C s - - Vector 62 Occ=0.000000D+00 E= 1.810489D-01 Symmetry=b2u - MO Center= 1.8D-12, 5.1D-11, 4.3D-15, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 3.209857 3 C px 106 -3.209857 6 C px - 124 3.209857 7 C px 178 -3.209857 10 C px - 16 3.138963 1 C px 34 -3.138963 2 C px - 142 -3.138963 8 C px 160 3.138963 9 C px - 71 2.804829 4 C py 89 2.804829 5 C py - - Vector 63 Occ=0.000000D+00 E= 1.921752D-01 Symmetry=b3g - MO Center= 2.5D-14, 2.5D-16, 6.2D-14, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 2.128251 3 C pz 108 2.128251 6 C pz - 126 -2.128251 7 C pz 180 -2.128251 10 C pz - 18 -1.150953 1 C pz 36 -1.150953 2 C pz - 144 1.150953 8 C pz 162 1.150953 9 C pz - 45 -0.367130 3 C pz 99 -0.367130 6 C pz - - Vector 64 Occ=0.000000D+00 E= 1.960892D-01 Symmetry=b3u - MO Center= -1.8D-11, -7.3D-11, -9.6D-17, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 45.762359 1 C s 33 -45.762359 2 C s - 141 45.762359 8 C s 159 -45.762359 9 C s - 69 35.347429 4 C s 87 -35.347429 5 C s - 17 10.101298 1 C py 35 -10.101298 2 C py - 143 -10.101298 8 C py 161 10.101298 9 C py - - Vector 65 Occ=0.000000D+00 E= 1.962963D-01 Symmetry=b2u - MO Center= -1.1D-11, -4.6D-11, -7.0D-14, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 41.070542 3 C s 105 41.070542 6 C s - 123 -41.070542 7 C s 177 -41.070542 10 C s - 15 -26.986301 1 C s 33 -26.986301 2 C s - 141 26.986301 8 C s 159 26.986301 9 C s - 52 10.754823 3 C px 106 -10.754823 6 C px - - Vector 66 Occ=0.000000D+00 E= 2.186683D-01 Symmetry=b2u - MO Center= -1.6D-12, -2.0D-11, 4.9D-15, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 17.302240 3 C s 105 17.302240 6 C s - 123 -17.302240 7 C s 177 -17.302240 10 C s - 71 5.639490 4 C py 89 5.639490 5 C py - 15 -4.372468 1 C s 33 -4.372468 2 C s - 53 4.369081 3 C py 107 4.369081 6 C py - - Vector 67 Occ=0.000000D+00 E= 2.233347D-01 Symmetry=b3u - MO Center= 3.5D-11, -4.6D-12, 3.6D-17, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 23.073419 1 C s 33 -23.073419 2 C s - 141 23.073419 8 C s 159 -23.073419 9 C s - 69 22.224607 4 C s 87 -22.224607 5 C s - 70 14.976572 4 C px 88 14.976572 5 C px - 51 12.345480 3 C s 105 -12.345480 6 C s - - Vector 68 Occ=0.000000D+00 E= 2.253403D-01 Symmetry=b1g - MO Center= -3.5D-12, 6.9D-12, 6.0D-27, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 29.938587 4 C py 89 -29.938587 5 C py - 16 -24.783561 1 C px 34 -24.783561 2 C px - 142 24.783561 8 C px 160 24.783561 9 C px - 53 22.506634 3 C py 107 -22.506634 6 C py - 125 -22.506634 7 C py 179 22.506634 10 C py - - Vector 69 Occ=0.000000D+00 E= 2.265968D-01 Symmetry=ag - MO Center= 5.1D-12, 3.0D-12, 9.9D-17, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 20.208944 4 C s 87 20.208944 5 C s - 51 -7.151835 3 C s 105 -7.151835 6 C s - 123 -7.151835 7 C s 177 -7.151835 10 C s - 53 -4.421389 3 C py 107 -4.421389 6 C py - 125 4.421389 7 C py 179 4.421389 10 C py - - Vector 70 Occ=0.000000D+00 E= 2.326953D-01 Symmetry=ag - MO Center= 4.6D-12, 2.0D-11, 1.4D-16, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 19.615184 4 C s 87 19.615184 5 C s - 51 -16.403521 3 C s 105 -16.403521 6 C s - 123 -16.403521 7 C s 177 -16.403521 10 C s - 15 6.636408 1 C s 33 6.636408 2 C s - 141 6.636408 8 C s 159 6.636408 9 C s - - Vector 71 Occ=0.000000D+00 E= 2.374565D-01 Symmetry=au - MO Center= -1.2D-14, 2.3D-13, -2.0D-14, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 4.206901 1 C pz 36 -4.206901 2 C pz - 144 -4.206901 8 C pz 162 4.206901 9 C pz - 54 3.695424 3 C pz 108 -3.695424 6 C pz - 126 3.695424 7 C pz 180 -3.695424 10 C pz - 9 -0.400184 1 C pz 27 0.400184 2 C pz - - Vector 72 Occ=0.000000D+00 E= 2.502614D-01 Symmetry=b2g - MO Center= -3.9D-14, -1.8D-13, -2.2D-15, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 12.086049 4 C pz 90 -12.086049 5 C pz - 54 -4.207562 3 C pz 108 4.207562 6 C pz - 126 4.207562 7 C pz 180 -4.207562 10 C pz - 18 -1.845590 1 C pz 36 1.845590 2 C pz - 144 -1.845590 8 C pz 162 1.845590 9 C pz - - Vector 73 Occ=0.000000D+00 E= 2.588788D-01 Symmetry=b2u - MO Center= 1.7D-11, 7.1D-11, 2.9D-16, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 14.154875 3 C s 105 14.154875 6 C s - 123 -14.154875 7 C s 177 -14.154875 10 C s - 71 10.888570 4 C py 89 10.888570 5 C py - 53 5.079730 3 C py 107 5.079730 6 C py - 125 5.079730 7 C py 179 5.079730 10 C py - - Vector 74 Occ=0.000000D+00 E= 2.612595D-01 Symmetry=b1g - MO Center= -2.0D-11, -1.5D-12, 1.9D-14, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 37.009725 4 C py 89 -37.009725 5 C py - 53 22.192002 3 C py 107 -22.192002 6 C py - 125 -22.192002 7 C py 179 22.192002 10 C py - 16 -17.462472 1 C px 34 -17.462472 2 C px - 142 17.462472 8 C px 160 17.462472 9 C px - - Vector 75 Occ=0.000000D+00 E= 2.633316D-01 Symmetry=b2g - MO Center= 7.5D-16, -4.3D-14, 1.3D-15, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 2.194480 4 C pz 90 -2.194480 5 C pz - 18 -1.472814 1 C pz 36 1.472814 2 C pz - 144 -1.472814 8 C pz 162 1.472814 9 C pz - 54 -1.432384 3 C pz 108 1.432384 6 C pz - 126 1.432384 7 C pz 180 -1.432384 10 C pz - - Vector 76 Occ=0.000000D+00 E= 2.752956D-01 Symmetry=b3u - MO Center= -4.0D-12, 3.5D-13, 1.7D-16, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 34.881787 4 C px 88 34.881787 5 C px - 16 -23.610020 1 C px 34 -23.610020 2 C px - 142 -23.610020 8 C px 160 -23.610020 9 C px - 53 22.930710 3 C py 107 -22.930710 6 C py - 125 22.930710 7 C py 179 -22.930710 10 C py - - Vector 77 Occ=0.000000D+00 E= 2.778057D-01 Symmetry=ag - MO Center= -1.5D-12, -1.0D-10, -5.4D-17, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 37.229886 4 C s 87 37.229886 5 C s - 51 -17.059321 3 C s 105 -17.059321 6 C s - 123 -17.059321 7 C s 177 -17.059321 10 C s - 70 -8.440977 4 C px 88 8.440977 5 C px - 53 -5.787717 3 C py 107 -5.787717 6 C py - - Vector 78 Occ=0.000000D+00 E= 2.905611D-01 Symmetry=b2u - MO Center= -1.7D-12, -2.8D-13, -9.3D-16, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 5.941570 4 C py 89 5.941570 5 C py - 53 -4.630085 3 C py 107 -4.630085 6 C py - 125 -4.630085 7 C py 179 -4.630085 10 C py - 16 -2.593416 1 C px 34 2.593416 2 C px - 142 2.593416 8 C px 160 -2.593416 9 C px - - Vector 79 Occ=0.000000D+00 E= 3.019823D-01 Symmetry=b3u - MO Center= -8.6D-12, -1.0D-10, -5.5D-16, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 87.441463 4 C px 88 87.441463 5 C px - 53 48.075342 3 C py 107 -48.075342 6 C py - 125 48.075342 7 C py 179 -48.075342 10 C py - 16 -39.868136 1 C px 34 -39.868136 2 C px - 142 -39.868136 8 C px 160 -39.868136 9 C px - - Vector 80 Occ=0.000000D+00 E= 3.085301D-01 Symmetry=b1g - MO Center= -1.8D-12, 6.1D-11, 6.1D-17, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 33.806557 3 C py 107 -33.806557 6 C py - 125 -33.806557 7 C py 179 33.806557 10 C py - 71 33.308612 4 C py 89 -33.308612 5 C py - 16 -28.488353 1 C px 34 -28.488353 2 C px - 142 28.488353 8 C px 160 28.488353 9 C px - - Vector 81 Occ=0.000000D+00 E= 3.245639D-01 Symmetry=b2u - MO Center= -5.4D-13, -6.1D-12, 4.2D-17, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 29.236432 3 C s 105 29.236432 6 C s - 123 -29.236432 7 C s 177 -29.236432 10 C s - 15 -17.487180 1 C s 33 -17.487180 2 C s - 141 17.487180 8 C s 159 17.487180 9 C s - 52 9.103270 3 C px 106 -9.103270 6 C px - - Vector 82 Occ=0.000000D+00 E= 3.328461D-01 Symmetry=b1g - MO Center= 3.6D-13, 5.4D-11, -6.9D-18, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 17.884222 4 C py 89 -17.884222 5 C py - 51 13.981262 3 C s 105 -13.981262 6 C s - 123 13.981262 7 C s 177 -13.981262 10 C s - 15 -13.168070 1 C s 33 13.168070 2 C s - 141 13.168070 8 C s 159 -13.168070 9 C s - - Vector 83 Occ=0.000000D+00 E= 3.386006D-01 Symmetry=b3u - MO Center= 7.1D-12, -5.9D-11, 9.9D-16, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 6.711210 4 C s 87 -6.711210 5 C s - 15 5.221882 1 C s 33 -5.221882 2 C s - 141 5.221882 8 C s 159 -5.221882 9 C s - 17 3.750893 1 C py 35 -3.750893 2 C py - 143 -3.750893 8 C py 161 3.750893 9 C py - - Vector 84 Occ=0.000000D+00 E= 3.449062D-01 Symmetry=ag - MO Center= -2.7D-12, 1.5D-12, -3.7D-17, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 4.821200 4 C s 87 4.821200 5 C s - 39 -1.720850 3 C s 93 -1.720850 6 C s - 111 -1.720850 7 C s 165 -1.720850 10 C s - 15 -1.681395 1 C s 33 -1.681395 2 C s - 141 -1.681395 8 C s 159 -1.681395 9 C s - - Vector 85 Occ=0.000000D+00 E= 3.544500D-01 Symmetry=b1g - MO Center= 6.9D-13, 9.2D-11, -6.7D-16, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 54.113225 3 C py 107 -54.113225 6 C py - 125 -54.113225 7 C py 179 54.113225 10 C py - 16 -42.460894 1 C px 34 -42.460894 2 C px - 71 42.428080 4 C py 89 -42.428080 5 C py - 142 42.460894 8 C px 160 42.460894 9 C px - - Vector 86 Occ=0.000000D+00 E= 3.615507D-01 Symmetry=b3u - MO Center= 2.2D-12, -8.7D-12, 2.6D-16, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 26.424476 4 C s 87 -26.424476 5 C s - 15 25.773513 1 C s 33 -25.773513 2 C s - 141 25.773513 8 C s 159 -25.773513 9 C s - 51 11.270808 3 C s 105 -11.270808 6 C s - 123 -11.270808 7 C s 177 11.270808 10 C s - - Vector 87 Occ=0.000000D+00 E= 3.665549D-01 Symmetry=ag - MO Center= -2.3D-12, 1.6D-11, -1.8D-16, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 34.380890 3 C s 105 34.380890 6 C s - 123 34.380890 7 C s 177 34.380890 10 C s - 69 -33.634165 4 C s 87 -33.634165 5 C s - 15 -17.637782 1 C s 33 -17.637782 2 C s - 141 -17.637782 8 C s 159 -17.637782 9 C s - - Vector 88 Occ=0.000000D+00 E= 3.903465D-01 Symmetry=b3u - MO Center= 8.4D-13, -3.4D-11, 8.6D-17, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 39.940652 1 C s 33 -39.940652 2 C s - 141 39.940652 8 C s 159 -39.940652 9 C s - 69 27.667182 4 C s 87 -27.667182 5 C s - 70 19.162124 4 C px 88 19.162124 5 C px - 16 -15.438433 1 C px 34 -15.438433 2 C px - - Vector 89 Occ=0.000000D+00 E= 3.906416D-01 Symmetry=b1g - MO Center= 4.3D-13, -1.3D-12, 1.1D-15, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 16.679235 3 C py 107 -16.679235 6 C py - 125 -16.679235 7 C py 179 16.679235 10 C py - 16 -9.409062 1 C px 34 -9.409062 2 C px - 142 9.409062 8 C px 160 9.409062 9 C px - 71 5.480604 4 C py 89 -5.480604 5 C py - - Vector 90 Occ=0.000000D+00 E= 4.043665D-01 Symmetry=ag - MO Center= 1.3D-12, -2.5D-12, 2.2D-16, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 14.993201 4 C s 87 14.993201 5 C s - 51 -5.957866 3 C s 105 -5.957866 6 C s - 123 -5.957866 7 C s 177 -5.957866 10 C s - 57 -5.321680 4 C s 75 -5.321680 5 C s - 44 2.424326 3 C py 52 -2.420314 3 C px - - Vector 91 Occ=0.000000D+00 E= 4.156954D-01 Symmetry=b2u - MO Center= -1.7D-12, -3.1D-12, 3.7D-16, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 27.818606 3 C s 105 27.818606 6 C s - 123 -27.818606 7 C s 177 -27.818606 10 C s - 15 -17.890153 1 C s 33 -17.890153 2 C s - 141 17.890153 8 C s 159 17.890153 9 C s - 52 8.024169 3 C px 106 -8.024169 6 C px - - Vector 92 Occ=0.000000D+00 E= 4.428349D-01 Symmetry=b2u - MO Center= -5.5D-13, -2.1D-13, 1.0D-16, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 5.246466 3 C s 105 5.246466 6 C s - 123 -5.246466 7 C s 177 -5.246466 10 C s - 52 3.984312 3 C px 106 -3.984312 6 C px - 124 3.984312 7 C px 178 -3.984312 10 C px - 71 3.523837 4 C py 89 3.523837 5 C py - - Vector 93 Occ=0.000000D+00 E= 5.487601D-01 Symmetry=b3u - MO Center= 7.1D-13, -7.6D-12, -2.8D-16, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 10.209510 1 C s 33 -10.209510 2 C s - 141 10.209510 8 C s 159 -10.209510 9 C s - 69 9.524726 4 C s 87 -9.524726 5 C s - 57 -7.198449 4 C s 75 7.198449 5 C s - 3 4.543663 1 C s 21 -4.543663 2 C s - - Vector 94 Occ=0.000000D+00 E= 5.663582D-01 Symmetry=b1g - MO Center= 1.1D-12, 1.9D-13, 5.5D-17, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 5.787273 3 C s 93 -5.787273 6 C s - 111 5.787273 7 C s 165 -5.787273 10 C s - 3 3.889484 1 C s 21 -3.889484 2 C s - 129 -3.889484 8 C s 147 3.889484 9 C s - 71 3.050624 4 C py 89 -3.050624 5 C py - - Vector 95 Occ=0.000000D+00 E= 5.691985D-01 Symmetry=ag - MO Center= -2.4D-14, -1.2D-13, -3.3D-17, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 2.025539 4 C px 88 -2.025539 5 C px - 57 -1.527550 4 C s 75 -1.527550 5 C s - 44 0.792234 3 C py 98 0.792234 6 C py - 116 -0.792234 7 C py 170 -0.792234 10 C py - 51 -0.778493 3 C s 105 -0.778493 6 C s - - Vector 96 Occ=0.000000D+00 E= 5.958124D-01 Symmetry=b2u - MO Center= 2.0D-13, 2.8D-12, 1.0D-15, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 7.116196 3 C s 105 7.116196 6 C s - 123 -7.116196 7 C s 177 -7.116196 10 C s - 15 -3.209118 1 C s 33 -3.209118 2 C s - 141 3.209118 8 C s 159 3.209118 9 C s - 52 2.174215 3 C px 106 -2.174215 6 C px - - Vector 97 Occ=0.000000D+00 E= 6.055681D-01 Symmetry=b3u - MO Center= 4.5D-13, -1.1D-14, 1.4D-16, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 17.552885 4 C px 88 17.552885 5 C px - 53 12.105296 3 C py 107 -12.105296 6 C py - 125 12.105296 7 C py 179 -12.105296 10 C py - 69 -9.346024 4 C s 87 9.346024 5 C s - 16 -8.608291 1 C px 34 -8.608291 2 C px - - Vector 98 Occ=0.000000D+00 E= 6.205253D-01 Symmetry=b1g - MO Center= -2.5D-12, -3.0D-12, 2.2D-16, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 18.429456 3 C py 107 -18.429456 6 C py - 125 -18.429456 7 C py 179 18.429456 10 C py - 16 -14.062071 1 C px 34 -14.062071 2 C px - 142 14.062071 8 C px 160 14.062071 9 C px - 39 -8.475493 3 C s 93 8.475493 6 C s - - Vector 99 Occ=0.000000D+00 E= 6.331563D-01 Symmetry=ag - MO Center= 2.3D-12, -2.6D-12, 4.1D-16, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 9.816250 4 C s 87 9.816250 5 C s - 51 -5.707110 3 C s 105 -5.707110 6 C s - 123 -5.707110 7 C s 177 -5.707110 10 C s - 52 -1.921667 3 C px 106 1.921667 6 C px - 124 1.921667 7 C px 178 -1.921667 10 C px - - Vector 100 Occ=0.000000D+00 E= 6.811632D-01 Symmetry=b1u - MO Center= 2.6D-16, 2.1D-16, -5.1D-17, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.415325 3 C pz 99 0.415325 6 C pz - 117 0.415325 7 C pz 171 0.415325 10 C pz - 42 -0.358188 3 C pz 96 -0.358188 6 C pz - 114 -0.358188 7 C pz 168 -0.358188 10 C pz - 60 -0.331884 4 C pz 78 -0.331884 5 C pz - - Vector 101 Occ=0.000000D+00 E= 6.996268D-01 Symmetry=b3g - MO Center= 6.3D-17, -2.5D-16, -5.7D-16, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.503479 1 C pz 27 0.503479 2 C pz - 135 -0.503479 8 C pz 153 -0.503479 9 C pz - 6 -0.443355 1 C pz 24 -0.443355 2 C pz - 132 0.443355 8 C pz 150 0.443355 9 C pz - 45 0.350747 3 C pz 99 0.350747 6 C pz - - Vector 102 Occ=0.000000D+00 E= 7.001813D-01 Symmetry=b3u - MO Center= 5.5D-12, -6.7D-12, 1.5D-15, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 19.821138 4 C px 88 19.821138 5 C px - 16 -12.264123 1 C px 34 -12.264123 2 C px - 142 -12.264123 8 C px 160 -12.264123 9 C px - 15 11.277591 1 C s 33 -11.277591 2 C s - 141 11.277591 8 C s 159 -11.277591 9 C s - - Vector 103 Occ=0.000000D+00 E= 7.304498D-01 Symmetry=ag - MO Center= -4.1D-12, -1.5D-12, -3.4D-16, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 16.604966 4 C s 87 16.604966 5 C s - 51 -6.794420 3 C s 105 -6.794420 6 C s - 123 -6.794420 7 C s 177 -6.794420 10 C s - 53 -3.641471 3 C py 107 -3.641471 6 C py - 125 3.641471 7 C py 179 3.641471 10 C py - - Vector 104 Occ=0.000000D+00 E= 7.317240D-01 Symmetry=b2g - MO Center= -3.6D-16, 1.0D-15, -1.4D-15, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 1.598618 4 C pz 90 -1.598618 5 C pz - 45 -0.970106 3 C pz 99 0.970106 6 C pz - 117 0.970106 7 C pz 171 -0.970106 10 C pz - 42 0.504583 3 C pz 63 0.506201 4 C pz - 81 -0.506201 5 C pz 96 -0.504583 6 C pz - - Vector 105 Occ=0.000000D+00 E= 7.341948D-01 Symmetry=b1u - MO Center= -1.7D-15, 5.2D-16, 3.8D-16, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.810945 3 C pz 99 0.810945 6 C pz - 117 0.810945 7 C pz 171 0.810945 10 C pz - 9 -0.690009 1 C pz 27 -0.690009 2 C pz - 135 -0.690009 8 C pz 153 -0.690009 9 C pz - 54 -0.666635 3 C pz 108 -0.666635 6 C pz - - Vector 106 Occ=0.000000D+00 E= 7.550815D-01 Symmetry=au - MO Center= -2.7D-15, -3.0D-14, -2.1D-17, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.902618 1 C pz 27 -0.902618 2 C pz - 135 -0.902618 8 C pz 153 0.902618 9 C pz - 18 -0.656290 1 C pz 36 0.656290 2 C pz - 144 0.656290 8 C pz 162 -0.656290 9 C pz - 6 -0.454061 1 C pz 24 0.454061 2 C pz - - Vector 107 Occ=0.000000D+00 E= 7.616653D-01 Symmetry=b2u - MO Center= -9.3D-12, 1.6D-10, 1.3D-15, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 22.754451 3 C s 105 22.754451 6 C s - 123 -22.754451 7 C s 177 -22.754451 10 C s - 15 -12.605613 1 C s 33 -12.605613 2 C s - 141 12.605613 8 C s 159 12.605613 9 C s - 71 7.846686 4 C py 89 7.846686 5 C py - - Vector 108 Occ=0.000000D+00 E= 7.716758D-01 Symmetry=ag - MO Center= 8.9D-12, -1.4D-10, 7.4D-18, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 25.077305 4 C s 87 25.077305 5 C s - 51 -21.121228 3 C s 105 -21.121228 6 C s - 123 -21.121228 7 C s 177 -21.121228 10 C s - 15 8.472735 1 C s 33 8.472735 2 C s - 141 8.472735 8 C s 159 8.472735 9 C s - - Vector 109 Occ=0.000000D+00 E= 7.750065D-01 Symmetry=b2g - MO Center= 1.7D-14, 2.4D-14, 1.4D-15, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.271054 1 C pz 27 -1.271054 2 C pz - 135 1.271054 8 C pz 153 -1.271054 9 C pz - 18 -1.220739 1 C pz 36 1.220739 2 C pz - 144 -1.220739 8 C pz 162 1.220739 9 C pz - 72 -0.832704 4 C pz 90 0.832704 5 C pz - - Vector 110 Occ=0.000000D+00 E= 7.922661D-01 Symmetry=b3g - MO Center= -1.1D-14, 1.3D-14, -7.1D-15, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 -1.015165 3 C pz 108 -1.015165 6 C pz - 126 1.015165 7 C pz 180 1.015165 10 C pz - 45 0.933030 3 C pz 99 0.933030 6 C pz - 117 -0.933030 7 C pz 171 -0.933030 10 C pz - 18 0.617307 1 C pz 36 0.617307 2 C pz - - Vector 111 Occ=0.000000D+00 E= 7.930191D-01 Symmetry=b1u - MO Center= -1.4D-14, -1.2D-14, -4.9D-17, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 1.224538 4 C pz 81 1.224538 5 C pz - 72 -1.212049 4 C pz 90 -1.212049 5 C pz - 60 -0.693604 4 C pz 78 -0.693604 5 C pz - 54 0.656698 3 C pz 108 0.656698 6 C pz - 126 0.656698 7 C pz 180 0.656698 10 C pz - - Vector 112 Occ=0.000000D+00 E= 7.976355D-01 Symmetry=b3u - MO Center= -9.3D-12, 1.6D-13, -6.3D-16, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 15.160438 4 C px 88 15.160438 5 C px - 51 8.189502 3 C s 105 -8.189502 6 C s - 123 -8.189502 7 C s 177 8.189502 10 C s - 57 5.691173 4 C s 75 -5.691173 5 C s - 69 5.409023 4 C s 87 -5.409023 5 C s - - Vector 113 Occ=0.000000D+00 E= 8.123016D-01 Symmetry=b2u - MO Center= -1.5D-13, -1.3D-11, -1.9D-16, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.786669 1 C s 33 6.786669 2 C s - 141 -6.786669 8 C s 159 -6.786669 9 C s - 53 5.599763 3 C py 107 5.599763 6 C py - 125 5.599763 7 C py 179 5.599763 10 C py - 71 4.207856 4 C py 89 4.207856 5 C py - - Vector 114 Occ=0.000000D+00 E= 8.147218D-01 Symmetry=b3u - MO Center= 5.5D-14, 2.2D-11, -8.9D-17, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 19.569143 1 C s 33 -19.569143 2 C s - 141 19.569143 8 C s 159 -19.569143 9 C s - 69 17.830888 4 C s 87 -17.830888 5 C s - 70 12.949490 4 C px 88 12.949490 5 C px - 51 9.359653 3 C s 105 -9.359653 6 C s - - Vector 115 Occ=0.000000D+00 E= 8.232501D-01 Symmetry=b1g - MO Center= 4.2D-12, -5.2D-12, -1.7D-16, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 15.266084 4 C py 89 -15.266084 5 C py - 15 -10.125133 1 C s 33 10.125133 2 C s - 141 10.125133 8 C s 159 -10.125133 9 C s - 53 8.995498 3 C py 107 -8.995498 6 C py - 125 -8.995498 7 C py 179 8.995498 10 C py - - Vector 116 Occ=0.000000D+00 E= 8.392988D-01 Symmetry=b1g - MO Center= 1.1D-12, 1.7D-13, -3.9D-16, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 18.456405 4 C py 89 -18.456405 5 C py - 53 10.374713 3 C py 107 -10.374713 6 C py - 125 -10.374713 7 C py 179 10.374713 10 C py - 16 -7.347147 1 C px 34 -7.347147 2 C px - 142 7.347147 8 C px 160 7.347147 9 C px - - Vector 117 Occ=0.000000D+00 E= 8.397382D-01 Symmetry=b3u - MO Center= 8.3D-13, -1.3D-13, -4.7D-17, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.990121 1 C s 33 -7.990121 2 C s - 141 7.990121 8 C s 159 -7.990121 9 C s - 69 3.690619 4 C s 87 -3.690619 5 C s - 3 -2.918899 1 C s 21 2.918899 2 C s - 129 -2.918899 8 C s 147 2.918899 9 C s - - Vector 118 Occ=0.000000D+00 E= 8.418948D-01 Symmetry=au - MO Center= 1.4D-14, -8.7D-16, -4.5D-17, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.825417 1 C pz 36 -1.825417 2 C pz - 144 -1.825417 8 C pz 162 1.825417 9 C pz - 54 1.721266 3 C pz 108 -1.721266 6 C pz - 126 1.721266 7 C pz 180 -1.721266 10 C pz - 45 -1.102290 3 C pz 99 1.102290 6 C pz - - Vector 119 Occ=0.000000D+00 E= 8.438587D-01 Symmetry=ag - MO Center= -2.0D-13, 1.7D-12, 2.8D-17, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 6.666524 4 C s 75 6.666524 5 C s - 69 5.471897 4 C s 87 5.471897 5 C s - 70 -5.192299 4 C px 88 5.192299 5 C px - 39 -3.519899 3 C s 93 -3.519899 6 C s - 111 -3.519899 7 C s 165 -3.519899 10 C s - - Vector 120 Occ=0.000000D+00 E= 8.455723D-01 Symmetry=b2u - MO Center= -8.6D-13, 1.1D-13, 5.4D-15, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 5.830433 3 C s 93 5.830433 6 C s - 111 -5.830433 7 C s 165 -5.830433 10 C s - 71 4.292336 4 C py 89 4.292336 5 C py - 3 -4.048259 1 C s 21 -4.048259 2 C s - 129 4.048259 8 C s 147 4.048259 9 C s - - Vector 121 Occ=0.000000D+00 E= 8.602387D-01 Symmetry=ag - MO Center= -1.2D-12, -9.7D-12, -1.7D-17, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 11.912995 4 C s 87 11.912995 5 C s - 15 -3.847356 1 C s 33 -3.847356 2 C s - 141 -3.847356 8 C s 159 -3.847356 9 C s - 3 3.099419 1 C s 21 3.099419 2 C s - 129 3.099419 8 C s 147 3.099419 9 C s - - Vector 122 Occ=0.000000D+00 E= 8.612768D-01 Symmetry=b1g - MO Center= 2.1D-11, -2.8D-12, 9.7D-17, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 16.870085 4 C py 89 -16.870085 5 C py - 53 14.152322 3 C py 107 -14.152322 6 C py - 125 -14.152322 7 C py 179 14.152322 10 C py - 16 -11.620757 1 C px 34 -11.620757 2 C px - 142 11.620757 8 C px 160 11.620757 9 C px - - Vector 123 Occ=0.000000D+00 E= 8.789349D-01 Symmetry=ag - MO Center= -1.7D-12, -1.4D-12, 1.2D-18, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 -21.810641 4 C s 87 -21.810641 5 C s - 51 20.826738 3 C s 105 20.826738 6 C s - 123 20.826738 7 C s 177 20.826738 10 C s - 15 -9.866664 1 C s 33 -9.866664 2 C s - 141 -9.866664 8 C s 159 -9.866664 9 C s - - Vector 124 Occ=0.000000D+00 E= 8.792465D-01 Symmetry=b3u - MO Center= -9.6D-13, 8.3D-12, 6.8D-14, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 5.609056 1 C s 33 -5.609056 2 C s - 141 5.609056 8 C s 159 -5.609056 9 C s - 57 5.338880 4 C s 75 -5.338880 5 C s - 16 -4.595356 1 C px 34 -4.595356 2 C px - 142 -4.595356 8 C px 160 -4.595356 9 C px - - Vector 125 Occ=0.000000D+00 E= 8.809335D-01 Symmetry=b2g - MO Center= -7.3D-15, 9.0D-16, -6.9D-14, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 5.037357 4 C pz 90 -5.037357 5 C pz - 63 -2.443108 4 C pz 81 2.443108 5 C pz - 54 -1.892332 3 C pz 108 1.892332 6 C pz - 126 1.892332 7 C pz 180 -1.892332 10 C pz - 18 -1.081254 1 C pz 36 1.081254 2 C pz - - Vector 126 Occ=0.000000D+00 E= 8.885022D-01 Symmetry=b1g - MO Center= -1.3D-12, -2.6D-12, -1.6D-17, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 17.719692 4 C py 89 -17.719692 5 C py - 15 -9.085611 1 C s 33 9.085611 2 C s - 141 9.085611 8 C s 159 -9.085611 9 C s - 51 7.893599 3 C s 105 -7.893599 6 C s - 123 7.893599 7 C s 177 -7.893599 10 C s - - Vector 127 Occ=0.000000D+00 E= 8.943736D-01 Symmetry=b2u - MO Center= -4.4D-13, 9.6D-13, 1.4D-16, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 5.597899 1 C s 33 5.597899 2 C s - 141 -5.597899 8 C s 159 -5.597899 9 C s - 71 3.716546 4 C py 89 3.716546 5 C py - 51 -2.799947 3 C s 105 -2.799947 6 C s - 123 2.799947 7 C s 177 2.799947 10 C s - - Vector 128 Occ=0.000000D+00 E= 8.963091D-01 Symmetry=b3u - MO Center= -2.1D-13, -4.0D-13, 2.8D-16, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 23.368789 1 C s 33 -23.368789 2 C s - 141 23.368789 8 C s 159 -23.368789 9 C s - 69 20.480684 4 C s 87 -20.480684 5 C s - 17 9.169031 1 C py 35 -9.169031 2 C py - 143 -9.169031 8 C py 161 9.169031 9 C py - - Vector 129 Occ=0.000000D+00 E= 9.030964D-01 Symmetry=b2u - MO Center= -1.1D-11, 3.3D-12, -2.1D-16, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 25.407901 3 C s 105 25.407901 6 C s - 123 -25.407901 7 C s 177 -25.407901 10 C s - 15 -12.636710 1 C s 33 -12.636710 2 C s - 141 12.636710 8 C s 159 12.636710 9 C s - 71 9.277699 4 C py 89 9.277699 5 C py - - Vector 130 Occ=0.000000D+00 E= 9.100040D-01 Symmetry=ag - MO Center= -3.2D-12, -4.2D-13, -5.5D-18, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 6.542098 3 C s 69 -6.529351 4 C s - 87 -6.529351 5 C s 105 6.542098 6 C s - 123 6.542098 7 C s 177 6.542098 10 C s - 15 -3.406823 1 C s 33 -3.406823 2 C s - 141 -3.406823 8 C s 159 -3.406823 9 C s - - Vector 131 Occ=0.000000D+00 E= 9.157819D-01 Symmetry=b1g - MO Center= 1.4D-12, -2.1D-11, 3.3D-16, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 14.331375 3 C py 107 -14.331375 6 C py - 125 -14.331375 7 C py 179 14.331375 10 C py - 16 -11.189208 1 C px 34 -11.189208 2 C px - 142 11.189208 8 C px 160 11.189208 9 C px - 39 -9.833649 3 C s 93 9.833649 6 C s - - Vector 132 Occ=0.000000D+00 E= 9.390285D-01 Symmetry=b2u - MO Center= -5.9D-12, 2.8D-12, 7.7D-17, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 11.637268 3 C s 105 11.637268 6 C s - 123 -11.637268 7 C s 177 -11.637268 10 C s - 15 -6.354371 1 C s 33 -6.354371 2 C s - 141 6.354371 8 C s 159 6.354371 9 C s - 71 4.017508 4 C py 89 4.017508 5 C py - - Vector 133 Occ=0.000000D+00 E= 9.842901D-01 Symmetry=b3u - MO Center= 4.6D-12, 1.3D-11, -4.1D-17, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 26.490527 4 C px 88 26.490527 5 C px - 16 -12.820568 1 C px 34 -12.820568 2 C px - 142 -12.820568 8 C px 160 -12.820568 9 C px - 53 12.731613 3 C py 107 -12.731613 6 C py - 125 12.731613 7 C py 179 -12.731613 10 C py - - Vector 134 Occ=0.000000D+00 E= 9.898282D-01 Symmetry=b1g - MO Center= 2.6D-12, 2.2D-13, -8.3D-18, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 15.293763 4 C py 89 -15.293763 5 C py - 53 13.321751 3 C py 107 -13.321751 6 C py - 125 -13.321751 7 C py 179 13.321751 10 C py - 16 -11.046360 1 C px 34 -11.046360 2 C px - 142 11.046360 8 C px 160 11.046360 9 C px - - Vector 135 Occ=0.000000D+00 E= 1.092305D+00 Symmetry=b3u - MO Center= -7.4D-13, 1.9D-13, 4.0D-17, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 10.172007 4 C px 88 10.172007 5 C px - 53 7.301629 3 C py 107 -7.301629 6 C py - 125 7.301629 7 C py 179 -7.301629 10 C py - 69 -6.561207 4 C s 87 6.561207 5 C s - 57 5.886732 4 C s 75 -5.886732 5 C s - - Vector 136 Occ=0.000000D+00 E= 1.151144D+00 Symmetry=b2u - MO Center= 1.2D-13, -1.1D-12, 2.0D-18, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 2.906117 3 C s 93 2.906117 6 C s - 111 -2.906117 7 C s 165 -2.906117 10 C s - 71 2.438070 4 C py 89 2.438070 5 C py - 62 2.415769 4 C py 80 2.415769 5 C py - 3 -1.716134 1 C s 21 -1.716134 2 C s - - Vector 137 Occ=0.000000D+00 E= 1.161098D+00 Symmetry=b1g - MO Center= 7.7D-13, 3.1D-13, 1.2D-17, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 7.020749 3 C py 107 -7.020749 6 C py - 125 -7.020749 7 C py 179 7.020749 10 C py - 71 6.368623 4 C py 89 -6.368623 5 C py - 16 -5.853157 1 C px 34 -5.853157 2 C px - 142 5.853157 8 C px 160 5.853157 9 C px - - Vector 138 Occ=0.000000D+00 E= 1.193645D+00 Symmetry=ag - MO Center= 1.1D-12, 9.7D-13, -2.1D-18, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 9.381575 4 C s 75 9.381575 5 C s - 39 -5.245223 3 C s 93 -5.245223 6 C s - 111 -5.245223 7 C s 165 -5.245223 10 C s - 69 4.766138 4 C s 87 4.766138 5 C s - 51 -3.797294 3 C s 105 -3.797294 6 C s - - Vector 139 Occ=0.000000D+00 E= 1.215001D+00 Symmetry=b3g - MO Center= -2.3D-13, 4.1D-13, -2.2D-17, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 195 0.218058 13 H pz 200 0.218058 14 H pz - 205 -0.218058 15 H pz 220 -0.218058 18 H pz - 65 0.195963 4 C d -1 83 0.195963 5 C d -1 - 49 0.193119 3 C d 1 103 -0.193119 6 C d 1 - 121 0.193119 7 C d 1 175 -0.193119 10 C d 1 - - Vector 140 Occ=0.000000D+00 E= 1.260864D+00 Symmetry=b1u - MO Center= -2.4D-13, 7.8D-15, 7.3D-18, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 185 0.254509 11 H pz 190 0.254509 12 H pz - 210 0.254509 16 H pz 215 0.254509 17 H pz - 11 -0.229184 1 C d -1 29 -0.229184 2 C d -1 - 137 0.229184 8 C d -1 155 0.229184 9 C d -1 - 67 0.178807 4 C d 1 85 -0.178807 5 C d 1 - - Vector 141 Occ=0.000000D+00 E= 1.292416D+00 Symmetry=b1u - MO Center= -1.5D-14, 4.9D-13, -7.6D-18, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.308297 4 C d 1 85 -0.308297 5 C d 1 - 13 0.260505 1 C d 1 31 -0.260505 2 C d 1 - 139 0.260505 8 C d 1 157 -0.260505 9 C d 1 - 47 0.184648 3 C d -1 101 0.184648 6 C d -1 - 119 -0.184648 7 C d -1 173 -0.184648 10 C d -1 - - Vector 142 Occ=0.000000D+00 E= 1.293269D+00 Symmetry=au - MO Center= 1.4D-13, 5.6D-13, 1.6D-17, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 195 0.289933 13 H pz 200 -0.289933 14 H pz - 205 0.289933 15 H pz 220 -0.289933 18 H pz - 49 0.233141 3 C d 1 103 0.233141 6 C d 1 - 121 -0.233141 7 C d 1 175 -0.233141 10 C d 1 - 65 0.160453 4 C d -1 83 -0.160453 5 C d -1 - - Vector 143 Occ=0.000000D+00 E= 1.319634D+00 Symmetry=b3g - MO Center= -2.7D-13, -4.6D-13, -8.5D-18, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.278429 4 C d -1 83 0.278429 5 C d -1 - 47 -0.243999 3 C d -1 101 -0.243999 6 C d -1 - 119 -0.243999 7 C d -1 173 -0.243999 10 C d -1 - 11 0.203293 1 C d -1 29 0.203293 2 C d -1 - 137 0.203293 8 C d -1 155 0.203293 9 C d -1 - - Vector 144 Occ=0.000000D+00 E= 1.323907D+00 Symmetry=ag - MO Center= -5.1D-14, -8.1D-14, 2.0D-17, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 2.965099 3 C px 97 -2.965099 6 C px - 115 -2.965099 7 C px 169 2.965099 10 C px - 61 -2.480528 4 C px 79 2.480528 5 C px - 51 2.015212 3 C s 105 2.015212 6 C s - 123 2.015212 7 C s 177 2.015212 10 C s - - Vector 145 Occ=0.000000D+00 E= 1.324563D+00 Symmetry=b2g - MO Center= 1.4D-13, -3.7D-13, -2.8D-17, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.624479 4 C pz 90 -0.624479 5 C pz - 185 -0.241723 11 H pz 190 0.241723 12 H pz - 210 -0.241723 16 H pz 215 0.241723 17 H pz - 54 -0.222130 3 C pz 108 0.222130 6 C pz - 126 0.222130 7 C pz 180 -0.222130 10 C pz - - Vector 146 Occ=0.000000D+00 E= 1.333173D+00 Symmetry=b3g - MO Center= 8.6D-14, -1.1D-13, 3.2D-18, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.270000 1 C d 1 31 -0.270000 2 C d 1 - 139 -0.270000 8 C d 1 157 0.270000 9 C d 1 - 185 -0.218658 11 H pz 190 -0.218658 12 H pz - 210 0.218658 16 H pz 215 0.218658 17 H pz - 195 0.208081 13 H pz 200 0.208081 14 H pz - - Vector 147 Occ=0.000000D+00 E= 1.345835D+00 Symmetry=b2u - MO Center= -1.4D-12, -1.7D-14, 7.5D-17, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 5.893112 3 C s 93 5.893112 6 C s - 111 -5.893112 7 C s 165 -5.893112 10 C s - 62 4.967813 4 C py 80 4.967813 5 C py - 43 4.798031 3 C px 97 -4.798031 6 C px - 115 4.798031 7 C px 169 -4.798031 10 C px - - Vector 148 Occ=0.000000D+00 E= 1.380090D+00 Symmetry=b1u - MO Center= 7.8D-14, -3.2D-13, 2.3D-18, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 195 -0.298969 13 H pz 200 -0.298969 14 H pz - 205 -0.298969 15 H pz 220 -0.298969 18 H pz - 67 0.276151 4 C d 1 85 -0.276151 5 C d 1 - 45 0.171604 3 C pz 99 0.171604 6 C pz - 117 0.171604 7 C pz 171 0.171604 10 C pz - - Vector 149 Occ=0.000000D+00 E= 1.385450D+00 Symmetry=au - MO Center= 2.6D-13, -1.7D-13, -6.0D-16, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.257257 3 C d -1 65 -0.257469 4 C d -1 - 83 0.257469 5 C d -1 101 -0.257257 6 C d -1 - 119 -0.257257 7 C d -1 173 0.257257 10 C d -1 - 185 -0.232972 11 H pz 190 0.232972 12 H pz - 210 0.232972 16 H pz 215 -0.232972 17 H pz - - Vector 150 Occ=0.000000D+00 E= 1.408704D+00 Symmetry=b1g - MO Center= -5.3D-13, 9.7D-14, 5.3D-16, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.825807 3 C py 107 -5.825807 6 C py - 125 -5.825807 7 C py 179 5.825807 10 C py - 62 -5.723926 4 C py 80 5.723926 5 C py - 16 -4.633769 1 C px 34 -4.633769 2 C px - 142 4.633769 8 C px 160 4.633769 9 C px - - Vector 151 Occ=0.000000D+00 E= 1.421107D+00 Symmetry=b3u - MO Center= 3.6D-13, -1.2D-13, 9.6D-18, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 13.198357 4 C px 79 13.198357 5 C px - 15 10.653793 1 C s 33 -10.653793 2 C s - 69 10.604376 4 C s 87 -10.604376 5 C s - 141 10.653793 8 C s 159 -10.653793 9 C s - 39 6.844064 3 C s 93 -6.844064 6 C s - - Vector 152 Occ=0.000000D+00 E= 1.602697D+00 Symmetry=b3u - MO Center= 3.2D-14, -6.5D-13, -2.5D-18, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 23.504687 4 C s 75 -23.504687 5 C s - 3 -12.997401 1 C s 21 12.997401 2 C s - 129 -12.997401 8 C s 147 12.997401 9 C s - 39 -10.255182 3 C s 93 10.255182 6 C s - 111 10.255182 7 C s 165 -10.255182 10 C s - - Vector 153 Occ=0.000000D+00 E= 1.659297D+00 Symmetry=b1g - MO Center= 1.5D-12, -3.1D-13, -1.4D-17, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 18.697010 3 C s 93 -18.697010 6 C s - 111 18.697010 7 C s 165 -18.697010 10 C s - 62 18.210812 4 C py 80 -18.210812 5 C py - 3 14.528099 1 C s 21 -14.528099 2 C s - 129 -14.528099 8 C s 147 14.528099 9 C s - - Vector 154 Occ=0.000000D+00 E= 1.710320D+00 Symmetry=ag - MO Center= -3.1D-13, 5.0D-13, 1.3D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 4.900186 4 C s 87 4.900186 5 C s - 51 -2.562599 3 C s 105 -2.562599 6 C s - 123 -2.562599 7 C s 177 -2.562599 10 C s - 70 -0.672030 4 C px 88 0.672030 5 C px - 52 -0.623227 3 C px 53 -0.625059 3 C py - - Vector 155 Occ=0.000000D+00 E= 1.712232D+00 Symmetry=b2g - MO Center= 4.9D-15, -8.3D-14, -1.9D-17, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 1.284350 4 C pz 81 -1.284350 5 C pz - 45 -0.861947 3 C pz 99 0.861947 6 C pz - 117 0.861947 7 C pz 171 -0.861947 10 C pz - 9 -0.714657 1 C pz 27 0.714657 2 C pz - 135 -0.714657 8 C pz 153 0.714657 9 C pz - - Vector 156 Occ=0.000000D+00 E= 1.722287D+00 Symmetry=b2u - MO Center= 5.0D-13, -1.2D-13, 3.6D-18, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 1.258070 3 C s 105 1.258070 6 C s - 123 -1.258070 7 C s 177 -1.258070 10 C s - 44 -0.827844 3 C py 98 -0.827844 6 C py - 116 -0.827844 7 C py 170 -0.827844 10 C py - 15 -0.739450 1 C s 33 -0.739450 2 C s - - Vector 157 Occ=0.000000D+00 E= 1.752936D+00 Symmetry=ag - MO Center= 3.5D-14, -1.8D-13, 3.9D-18, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 1.923893 4 C s 87 1.923893 5 C s - 51 -0.891157 3 C s 105 -0.891157 6 C s - 123 -0.891157 7 C s 177 -0.891157 10 C s - 3 -0.707771 1 C s 21 -0.707771 2 C s - 129 -0.707771 8 C s 147 -0.707771 9 C s - - Vector 158 Occ=0.000000D+00 E= 1.756782D+00 Symmetry=au - MO Center= 4.6D-14, 3.6D-13, -1.0D-16, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.690768 1 C pz 27 -0.690768 2 C pz - 135 -0.690768 8 C pz 153 0.690768 9 C pz - 18 -0.464605 1 C pz 36 0.464605 2 C pz - 144 0.464605 8 C pz 162 -0.464605 9 C pz - 45 0.448393 3 C pz 99 -0.448393 6 C pz - - Vector 159 Occ=0.000000D+00 E= 1.780936D+00 Symmetry=b1u - MO Center= 1.2D-14, 9.7D-14, 1.1D-17, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.472158 3 C pz 99 0.472158 6 C pz - 117 0.472158 7 C pz 171 0.472158 10 C pz - 63 -0.416611 4 C pz 81 -0.416611 5 C pz - 67 -0.388553 4 C d 1 85 0.388553 5 C d 1 - 195 -0.286425 13 H pz 200 -0.286425 14 H pz - - Vector 160 Occ=0.000000D+00 E= 1.818898D+00 Symmetry=b2g - MO Center= 1.5D-14, -2.5D-13, -4.1D-17, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.670130 4 C pz 90 -0.670130 5 C pz - 63 -0.528509 4 C pz 81 0.528509 5 C pz - 9 -0.360318 1 C pz 27 0.360318 2 C pz - 135 -0.360318 8 C pz 153 0.360318 9 C pz - 47 0.352963 3 C d -1 101 -0.352963 6 C d -1 - - Vector 161 Occ=0.000000D+00 E= 1.821064D+00 Symmetry=b2u - MO Center= 6.3D-12, 4.3D-13, 1.1D-16, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 3.564694 3 C s 105 3.564694 6 C s - 123 -3.564694 7 C s 177 -3.564694 10 C s - 15 -2.175221 1 C s 33 -2.175221 2 C s - 141 2.175221 8 C s 159 2.175221 9 C s - 71 1.465915 4 C py 89 1.465915 5 C py - - Vector 162 Occ=0.000000D+00 E= 1.822920D+00 Symmetry=b1g - MO Center= -4.4D-12, -1.4D-12, 3.6D-16, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 5.757358 4 C py 89 -5.757358 5 C py - 39 4.657460 3 C s 93 -4.657460 6 C s - 111 4.657460 7 C s 165 -4.657460 10 C s - 3 4.472372 1 C s 21 -4.472372 2 C s - 129 -4.472372 8 C s 147 4.472372 9 C s - - Vector 163 Occ=0.000000D+00 E= 1.829211D+00 Symmetry=ag - MO Center= 8.3D-13, -1.3D-12, 2.7D-17, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 9.450633 4 C s 87 9.450633 5 C s - 51 -5.483223 3 C s 105 -5.483223 6 C s - 123 -5.483223 7 C s 177 -5.483223 10 C s - 70 -2.171337 4 C px 88 2.171337 5 C px - 57 1.540494 4 C s 75 1.540494 5 C s - - Vector 164 Occ=0.000000D+00 E= 1.836697D+00 Symmetry=b2u - MO Center= -2.7D-12, -6.0D-13, 7.4D-16, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.532737 1 C s 33 2.532737 2 C s - 141 -2.532737 8 C s 159 -2.532737 9 C s - 51 -2.243226 3 C s 105 -2.243226 6 C s - 123 2.243226 7 C s 177 2.243226 10 C s - 39 2.201477 3 C s 93 2.201477 6 C s - - Vector 165 Occ=0.000000D+00 E= 1.838366D+00 Symmetry=b3g - MO Center= -5.9D-14, -9.6D-14, -8.3D-16, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.403687 4 C d -1 83 0.403687 5 C d -1 - 45 0.368359 3 C pz 99 0.368359 6 C pz - 117 -0.368359 7 C pz 171 -0.368359 10 C pz - 195 -0.357657 13 H pz 200 -0.357657 14 H pz - 205 0.357657 15 H pz 220 0.357657 18 H pz - - Vector 166 Occ=0.000000D+00 E= 1.861503D+00 Symmetry=ag - MO Center= -9.0D-13, 9.0D-13, 4.1D-18, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 2.588179 3 C s 105 2.588179 6 C s - 123 2.588179 7 C s 177 2.588179 10 C s - 15 -2.346810 1 C s 33 -2.346810 2 C s - 141 -2.346810 8 C s 159 -2.346810 9 C s - 44 0.867078 3 C py 98 0.867078 6 C py - - Vector 167 Occ=0.000000D+00 E= 1.879738D+00 Symmetry=b1g - MO Center= 6.0D-13, -4.3D-11, -3.2D-16, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 6.160790 3 C s 93 -6.160790 6 C s - 111 6.160790 7 C s 165 -6.160790 10 C s - 62 5.798047 4 C py 80 -5.798047 5 C py - 71 4.463751 4 C py 89 -4.463751 5 C py - 15 -2.133374 1 C s 33 2.133374 2 C s - - Vector 168 Occ=0.000000D+00 E= 1.882541D+00 Symmetry=b3u - MO Center= 5.2D-13, 2.3D-11, 1.5D-17, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 7.741728 4 C px 88 7.741728 5 C px - 69 3.736617 4 C s 87 -3.736617 5 C s - 51 3.643339 3 C s 105 -3.643339 6 C s - 123 -3.643339 7 C s 177 3.643339 10 C s - 15 3.062902 1 C s 33 -3.062902 2 C s - - Vector 169 Occ=0.000000D+00 E= 1.885606D+00 Symmetry=b3u - MO Center= -2.4D-13, 2.0D-11, -1.1D-17, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 5.360322 1 C s 33 -5.360322 2 C s - 141 5.360322 8 C s 159 -5.360322 9 C s - 70 4.648490 4 C px 88 4.648490 5 C px - 16 -3.379628 1 C px 34 -3.379628 2 C px - 57 -3.373410 4 C s 75 3.373410 5 C s - - Vector 170 Occ=0.000000D+00 E= 1.895931D+00 Symmetry=b2u - MO Center= -2.6D-13, 4.6D-13, -1.0D-17, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.811215 1 C s 21 2.811215 2 C s - 129 -2.811215 8 C s 147 -2.811215 9 C s - 39 -2.178798 3 C s 93 -2.178798 6 C s - 111 2.178798 7 C s 165 2.178798 10 C s - 44 1.741646 3 C py 98 1.741646 6 C py - - Vector 171 Occ=0.000000D+00 E= 1.972365D+00 Symmetry=au - MO Center= -6.8D-13, 4.9D-14, 2.1D-16, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 195 0.363152 13 H pz 200 -0.363152 14 H pz - 205 0.363152 15 H pz 220 -0.363152 18 H pz - 49 -0.265851 3 C d 1 103 -0.265851 6 C d 1 - 121 0.265851 7 C d 1 175 0.265851 10 C d 1 - 65 -0.255806 4 C d -1 83 0.255806 5 C d -1 - - Vector 172 Occ=0.000000D+00 E= 1.983109D+00 Symmetry=b3g - MO Center= 6.6D-13, 1.3D-11, -1.2D-17, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 185 0.408342 11 H pz 190 0.408342 12 H pz - 210 -0.408342 16 H pz 215 -0.408342 17 H pz - 11 0.269945 1 C d -1 29 0.269945 2 C d -1 - 137 0.269945 8 C d -1 155 0.269945 9 C d -1 - 13 0.220914 1 C d 1 31 -0.220914 2 C d 1 - - Vector 173 Occ=0.000000D+00 E= 1.985309D+00 Symmetry=b1u - MO Center= -1.3D-13, -1.3D-11, -3.5D-18, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 185 0.395500 11 H pz 190 0.395500 12 H pz - 210 0.395500 16 H pz 215 0.395500 17 H pz - 11 0.288379 1 C d -1 29 0.288379 2 C d -1 - 137 -0.288379 8 C d -1 155 -0.288379 9 C d -1 - 195 0.225375 13 H pz 200 0.225375 14 H pz - - Vector 174 Occ=0.000000D+00 E= 1.994614D+00 Symmetry=ag - MO Center= -9.6D-13, -3.1D-14, 4.1D-17, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 4.643702 4 C s 75 4.643702 5 C s - 69 -3.084137 4 C s 87 -3.084137 5 C s - 61 -2.622209 4 C px 79 2.622209 5 C px - 51 2.275344 3 C s 105 2.275344 6 C s - 123 2.275344 7 C s 177 2.275344 10 C s - - Vector 175 Occ=0.000000D+00 E= 2.002284D+00 Symmetry=b3u - MO Center= 1.7D-13, 6.3D-13, -5.0D-19, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.679798 1 C s 33 -7.679798 2 C s - 69 7.709802 4 C s 87 -7.709802 5 C s - 141 7.679798 8 C s 159 -7.679798 9 C s - 57 -3.337364 4 C s 75 3.337364 5 C s - 17 2.895392 1 C py 35 -2.895392 2 C py - - Vector 176 Occ=0.000000D+00 E= 2.058177D+00 Symmetry=ag - MO Center= 6.4D-14, -2.2D-13, 1.9D-18, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 9.863026 4 C s 87 9.863026 5 C s - 51 -8.098364 3 C s 105 -8.098364 6 C s - 123 -8.098364 7 C s 177 -8.098364 10 C s - 15 3.160028 1 C s 33 3.160028 2 C s - 141 3.160028 8 C s 159 3.160028 9 C s - - Vector 177 Occ=0.000000D+00 E= 2.077999D+00 Symmetry=b2g - MO Center= -1.5D-14, -5.6D-14, -3.2D-18, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.940049 4 C pz 90 -0.940049 5 C pz - 49 -0.387263 3 C d 1 103 -0.387263 6 C d 1 - 121 -0.387263 7 C d 1 175 -0.387263 10 C d 1 - 195 0.350738 13 H pz 200 -0.350738 14 H pz - 205 -0.350738 15 H pz 220 0.350738 18 H pz - - Vector 178 Occ=0.000000D+00 E= 2.114460D+00 Symmetry=b2u - MO Center= 2.3D-13, 4.4D-13, -2.5D-18, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 10.986925 3 C s 105 10.986925 6 C s - 123 -10.986925 7 C s 177 -10.986925 10 C s - 15 -5.678911 1 C s 33 -5.678911 2 C s - 141 5.678911 8 C s 159 5.678911 9 C s - 71 4.447550 4 C py 89 4.447550 5 C py - - Vector 179 Occ=0.000000D+00 E= 2.150898D+00 Symmetry=b1g - MO Center= 6.7D-13, 1.1D-11, 6.4D-17, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 5.970291 4 C py 80 -5.970291 5 C py - 71 4.771125 4 C py 89 -4.771125 5 C py - 44 3.475707 3 C py 51 3.472492 3 C s - 98 -3.475707 6 C py 105 -3.472492 6 C s - 116 -3.475707 7 C py 123 3.472492 7 C s - - Vector 180 Occ=0.000000D+00 E= 2.178199D+00 Symmetry=b3u - MO Center= 6.8D-13, -9.7D-12, 5.1D-18, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 16.635230 4 C px 88 16.635230 5 C px - 53 9.105736 3 C py 107 -9.105736 6 C py - 125 9.105736 7 C py 179 -9.105736 10 C py - 16 -8.675119 1 C px 34 -8.675119 2 C px - 142 -8.675119 8 C px 160 -8.675119 9 C px - - Vector 181 Occ=0.000000D+00 E= 2.187219D+00 Symmetry=b1g - MO Center= 3.6D-14, -8.8D-14, -1.9D-17, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 6.059997 3 C py 107 -6.059997 6 C py - 125 -6.059997 7 C py 179 6.059997 10 C py - 16 -4.469413 1 C px 34 -4.469413 2 C px - 142 4.469413 8 C px 160 4.469413 9 C px - 71 2.428463 4 C py 89 -2.428463 5 C py - - Vector 182 Occ=0.000000D+00 E= 2.188200D+00 Symmetry=b2u - MO Center= -1.5D-13, -5.0D-13, 2.2D-17, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 5.559650 3 C s 105 5.559650 6 C s - 123 -5.559650 7 C s 177 -5.559650 10 C s - 15 -3.532574 1 C s 33 -3.532574 2 C s - 141 3.532574 8 C s 159 3.532574 9 C s - 52 2.364969 3 C px 106 -2.364969 6 C px - - Vector 183 Occ=0.000000D+00 E= 2.204181D+00 Symmetry=ag - MO Center= 9.1D-15, 5.0D-15, 1.7D-17, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 4.277962 4 C s 75 4.277962 5 C s - 3 -1.786852 1 C s 21 -1.786852 2 C s - 44 -1.785753 3 C py 98 -1.785753 6 C py - 116 1.785753 7 C py 129 -1.786852 8 C s - 147 -1.786852 9 C s 170 1.785753 10 C py - - Vector 184 Occ=0.000000D+00 E= 2.204458D+00 Symmetry=b1u - MO Center= 9.7D-14, 6.2D-14, 2.2D-17, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.354477 3 C d 1 103 -0.354477 6 C d 1 - 121 -0.354477 7 C d 1 175 0.354477 10 C d 1 - 47 -0.320903 3 C d -1 101 -0.320903 6 C d -1 - 119 0.320903 7 C d -1 173 0.320903 10 C d -1 - 195 -0.251954 13 H pz 200 -0.251954 14 H pz - - Vector 185 Occ=0.000000D+00 E= 2.205179D+00 Symmetry=b3u - MO Center= -9.5D-14, -2.0D-12, -4.8D-17, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 2.832843 4 C s 75 -2.832843 5 C s - 61 2.487812 4 C px 79 2.487812 5 C px - 3 -2.178797 1 C s 21 2.178797 2 C s - 129 -2.178797 8 C s 147 2.178797 9 C s - 69 -2.159208 4 C s 87 2.159208 5 C s - - Vector 186 Occ=0.000000D+00 E= 2.263342D+00 Symmetry=b1g - MO Center= -4.0D-13, -4.2D-13, 2.0D-18, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 12.198608 4 C py 89 -12.198608 5 C py - 53 8.286287 3 C py 107 -8.286287 6 C py - 125 -8.286287 7 C py 179 8.286287 10 C py - 16 -7.262488 1 C px 34 -7.262488 2 C px - 142 7.262488 8 C px 160 7.262488 9 C px - - Vector 187 Occ=0.000000D+00 E= 2.270420D+00 Symmetry=b2u - MO Center= -5.1D-13, -2.1D-14, 8.1D-17, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 2.652740 3 C s 105 2.652740 6 C s - 123 -2.652740 7 C s 177 -2.652740 10 C s - 62 2.226765 4 C py 80 2.226765 5 C py - 3 2.160719 1 C s 21 2.160719 2 C s - 129 -2.160719 8 C s 147 -2.160719 9 C s - - Vector 188 Occ=0.000000D+00 E= 2.279354D+00 Symmetry=b2g - MO Center= -1.9D-14, 1.2D-13, -5.8D-18, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.647389 4 C d 1 85 0.647389 5 C d 1 - 72 0.547995 4 C pz 90 -0.547995 5 C pz - 13 0.286838 1 C d 1 31 0.286838 2 C d 1 - 139 0.286838 8 C d 1 157 0.286838 9 C d 1 - 11 -0.247695 1 C d -1 29 0.247695 2 C d -1 - - Vector 189 Occ=0.000000D+00 E= 2.319939D+00 Symmetry=b3g - MO Center= -4.4D-14, 4.7D-13, -5.9D-17, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.441262 3 C d -1 101 0.441262 6 C d -1 - 119 0.441262 7 C d -1 173 0.441262 10 C d -1 - 11 0.336038 1 C d -1 29 0.336038 2 C d -1 - 137 0.336038 8 C d -1 155 0.336038 9 C d -1 - 65 0.258568 4 C d -1 83 0.258568 5 C d -1 - - Vector 190 Occ=0.000000D+00 E= 2.323926D+00 Symmetry=au - MO Center= -1.8D-14, 6.8D-15, -4.8D-18, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.470744 1 C d 1 31 0.470744 2 C d 1 - 139 -0.470744 8 C d 1 157 -0.470744 9 C d 1 - 65 -0.395763 4 C d -1 83 0.395763 5 C d -1 - 185 0.195376 11 H pz 190 -0.195376 12 H pz - 210 -0.195376 16 H pz 215 0.195376 17 H pz - - Vector 191 Occ=0.000000D+00 E= 2.384762D+00 Symmetry=b3u - MO Center= 1.5D-12, 3.9D-12, 3.4D-18, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 7.703666 4 C s 87 -7.703666 5 C s - 15 7.461850 1 C s 33 -7.461850 2 C s - 141 7.461850 8 C s 159 -7.461850 9 C s - 61 6.964989 4 C px 79 6.964989 5 C px - 39 3.775400 3 C s 93 -3.775400 6 C s - - Vector 192 Occ=0.000000D+00 E= 2.393501D+00 Symmetry=b1u - MO Center= -5.3D-14, -3.6D-13, 6.7D-17, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.380016 3 C d -1 101 0.380016 6 C d -1 - 119 -0.380016 7 C d -1 173 -0.380016 10 C d -1 - 11 0.346905 1 C d -1 29 0.346905 2 C d -1 - 137 -0.346905 8 C d -1 155 -0.346905 9 C d -1 - 49 0.294147 3 C d 1 103 -0.294147 6 C d 1 - - Vector 193 Occ=0.000000D+00 E= 2.414566D+00 Symmetry=b1g - MO Center= 1.1D-13, -4.7D-12, -2.3D-17, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 2.583960 3 C py 107 -2.583960 6 C py - 125 -2.583960 7 C py 179 2.583960 10 C py - 71 2.099923 4 C py 89 -2.099923 5 C py - 16 -1.434825 1 C px 34 -1.434825 2 C px - 142 1.434825 8 C px 160 1.434825 9 C px - - Vector 194 Occ=0.000000D+00 E= 2.426561D+00 Symmetry=ag - MO Center= -1.1D-12, -7.6D-14, -4.9D-17, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 -4.266270 4 C s 87 -4.266270 5 C s - 51 3.881970 3 C s 105 3.881970 6 C s - 123 3.881970 7 C s 177 3.881970 10 C s - 57 -2.575990 4 C s 75 -2.575990 5 C s - 15 -1.747086 1 C s 33 -1.747086 2 C s - - Vector 195 Occ=0.000000D+00 E= 2.429127D+00 Symmetry=b3g - MO Center= -6.8D-14, -2.0D-13, -2.3D-17, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 -0.460060 4 C d -1 83 -0.460060 5 C d -1 - 49 0.436036 3 C d 1 103 -0.436036 6 C d 1 - 121 0.436036 7 C d 1 175 -0.436036 10 C d 1 - 195 -0.228681 13 H pz 200 -0.228681 14 H pz - 205 0.228681 15 H pz 220 0.228681 18 H pz - - Vector 196 Occ=0.000000D+00 E= 2.480858D+00 Symmetry=b2g - MO Center= 7.2D-14, 1.7D-13, 2.4D-17, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.428108 1 C d 1 31 0.428108 2 C d 1 - 139 0.428108 8 C d 1 157 0.428108 9 C d 1 - 72 0.420232 4 C pz 90 -0.420232 5 C pz - 11 0.310439 1 C d -1 29 -0.310439 2 C d -1 - 137 -0.310439 8 C d -1 155 0.310439 9 C d -1 - - Vector 197 Occ=0.000000D+00 E= 2.532300D+00 Symmetry=au - MO Center= 1.3D-13, -6.2D-14, -2.5D-17, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.468258 1 C d -1 29 -0.468258 2 C d -1 - 137 0.468258 8 C d -1 155 -0.468258 9 C d -1 - 49 -0.302496 3 C d 1 103 -0.302496 6 C d 1 - 121 0.302496 7 C d 1 175 0.302496 10 C d 1 - 47 -0.260268 3 C d -1 101 0.260268 6 C d -1 - - Vector 198 Occ=0.000000D+00 E= 2.575370D+00 Symmetry=b3u - MO Center= 6.3D-14, 5.1D-13, 3.6D-17, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 7.984372 4 C s 75 -7.984372 5 C s - 15 -5.610222 1 C s 33 5.610222 2 C s - 141 -5.610222 8 C s 159 5.610222 9 C s - 69 -4.543666 4 C s 87 4.543666 5 C s - 61 3.585244 4 C px 79 3.585244 5 C px - - Vector 199 Occ=0.000000D+00 E= 2.631678D+00 Symmetry=b2u - MO Center= -5.3D-14, -1.3D-14, 1.4D-17, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 3.475693 3 C s 93 3.475693 6 C s - 111 -3.475693 7 C s 165 -3.475693 10 C s - 51 -2.222293 3 C s 105 -2.222293 6 C s - 123 2.222293 7 C s 177 2.222293 10 C s - 62 1.968486 4 C py 80 1.968486 5 C py - - Vector 200 Occ=0.000000D+00 E= 2.644034D+00 Symmetry=b1g - MO Center= 2.9D-13, 3.9D-13, -2.7D-18, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 3.179611 1 C s 21 -3.179611 2 C s - 129 -3.179611 8 C s 147 3.179611 9 C s - 71 1.932711 4 C py 89 -1.932711 5 C py - 15 -1.901466 1 C s 33 1.901466 2 C s - 141 1.901466 8 C s 159 -1.901466 9 C s - - Vector 201 Occ=0.000000D+00 E= 2.659475D+00 Symmetry=au - MO Center= 5.0D-14, 4.2D-14, -5.5D-18, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.523869 4 C d -1 83 -0.523869 5 C d -1 - 13 0.347060 1 C d 1 31 0.347060 2 C d 1 - 139 -0.347060 8 C d 1 157 -0.347060 9 C d 1 - 47 0.323978 3 C d -1 101 -0.323978 6 C d -1 - 119 -0.323978 7 C d -1 173 0.323978 10 C d -1 - - Vector 202 Occ=0.000000D+00 E= 2.680108D+00 Symmetry=ag - MO Center= -4.1D-13, -2.7D-13, -8.5D-18, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 3.912545 4 C s 75 3.912545 5 C s - 39 -3.342765 3 C s 93 -3.342765 6 C s - 111 -3.342765 7 C s 165 -3.342765 10 C s - 51 1.605329 3 C s 105 1.605329 6 C s - 123 1.605329 7 C s 177 1.605329 10 C s - - Vector 203 Occ=0.000000D+00 E= 2.695070D+00 Symmetry=b2g - MO Center= 5.8D-14, -3.3D-13, -1.4D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.518272 4 C d 1 85 0.518272 5 C d 1 - 47 -0.382769 3 C d -1 101 0.382769 6 C d -1 - 119 -0.382769 7 C d -1 173 0.382769 10 C d -1 - 11 0.289594 1 C d -1 29 -0.289594 2 C d -1 - 137 -0.289594 8 C d -1 155 0.289594 9 C d -1 - - Vector 204 Occ=0.000000D+00 E= 2.759755D+00 Symmetry=b2u - MO Center= 8.8D-13, 1.9D-13, 7.2D-18, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 3.376909 3 C s 105 3.376909 6 C s - 123 -3.376909 7 C s 177 -3.376909 10 C s - 71 1.358703 4 C py 89 1.358703 5 C py - 52 1.172404 3 C px 106 -1.172404 6 C px - 124 1.172404 7 C px 178 -1.172404 10 C px - - Vector 205 Occ=0.000000D+00 E= 2.784662D+00 Symmetry=ag - MO Center= 4.2D-13, -7.9D-13, -6.9D-18, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 1.668317 4 C s 87 1.668317 5 C s - 51 -1.332617 3 C s 105 -1.332617 6 C s - 123 -1.332617 7 C s 177 -1.332617 10 C s - 3 -0.818475 1 C s 21 -0.818475 2 C s - 129 -0.818475 8 C s 147 -0.818475 9 C s - - Vector 206 Occ=0.000000D+00 E= 2.801673D+00 Symmetry=b2u - MO Center= -3.5D-13, 8.2D-13, -3.2D-18, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 1.448374 4 C py 89 1.448374 5 C py - 15 1.181244 1 C s 33 1.181244 2 C s - 141 -1.181244 8 C s 159 -1.181244 9 C s - 182 0.824473 11 H s 187 0.824473 12 H s - 207 -0.824473 16 H s 212 -0.824473 17 H s - - Vector 207 Occ=0.000000D+00 E= 2.812440D+00 Symmetry=b3u - MO Center= -4.1D-13, -2.5D-13, -9.5D-18, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 2.887233 4 C px 79 2.887233 5 C px - 15 -1.600481 1 C s 33 1.600481 2 C s - 141 -1.600481 8 C s 159 1.600481 9 C s - 3 1.307745 1 C s 21 -1.307745 2 C s - 129 1.307745 8 C s 147 -1.307745 9 C s - - Vector 208 Occ=0.000000D+00 E= 2.828753D+00 Symmetry=b1g - MO Center= -9.4D-13, 2.1D-13, -8.0D-18, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 4.416277 3 C py 107 -4.416277 6 C py - 125 -4.416277 7 C py 179 4.416277 10 C py - 16 -3.542715 1 C px 34 -3.542715 2 C px - 142 3.542715 8 C px 160 3.542715 9 C px - 71 3.467740 4 C py 89 -3.467740 5 C py - - Vector 209 Occ=0.000000D+00 E= 2.914997D+00 Symmetry=b3u - MO Center= -1.7D-14, -8.9D-13, 1.7D-17, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 6.046093 4 C s 75 -6.046093 5 C s - 39 -4.627799 3 C s 93 4.627799 6 C s - 111 4.627799 7 C s 165 -4.627799 10 C s - 3 -4.060725 1 C s 21 4.060725 2 C s - 129 -4.060725 8 C s 147 4.060725 9 C s - - Vector 210 Occ=0.000000D+00 E= 2.923254D+00 Symmetry=ag - MO Center= 3.9D-13, -2.9D-14, -2.0D-18, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.784979 1 C s 33 1.784979 2 C s - 141 1.784979 8 C s 159 1.784979 9 C s - 51 -1.391474 3 C s 105 -1.391474 6 C s - 123 -1.391474 7 C s 177 -1.391474 10 C s - 70 0.788263 4 C px 88 -0.788263 5 C px - - Vector 211 Occ=0.000000D+00 E= 2.951729D+00 Symmetry=b3u - MO Center= -2.1D-13, 4.6D-14, -3.0D-18, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.648425 1 C s 33 -4.648425 2 C s - 141 4.648425 8 C s 159 -4.648425 9 C s - 61 4.468175 4 C px 79 4.468175 5 C px - 69 3.578625 4 C s 87 -3.578625 5 C s - 57 3.422909 4 C s 75 -3.422909 5 C s - - Vector 212 Occ=0.000000D+00 E= 3.015309D+00 Symmetry=b1g - MO Center= 3.3D-14, 1.7D-12, -1.9D-18, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 2.318868 4 C py 80 -2.318868 5 C py - 53 -2.039276 3 C py 107 2.039276 6 C py - 125 2.039276 7 C py 179 -2.039276 10 C py - 39 1.723884 3 C s 93 -1.723884 6 C s - 111 1.723884 7 C s 165 -1.723884 10 C s - - Vector 213 Occ=0.000000D+00 E= 3.107792D+00 Symmetry=b1g - MO Center= -7.0D-14, -5.5D-13, 4.7D-18, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.272963 1 C px 34 1.272963 2 C px - 142 -1.272963 8 C px 160 -1.272963 9 C px - 53 -1.262401 3 C py 107 1.262401 6 C py - 125 1.262401 7 C py 179 -1.262401 10 C py - 51 0.937444 3 C s 105 -0.937444 6 C s - - Vector 214 Occ=0.000000D+00 E= 3.145971D+00 Symmetry=b2u - MO Center= 2.7D-14, 1.0D-12, -1.3D-18, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 3.980692 3 C s 105 3.980692 6 C s - 123 -3.980692 7 C s 177 -3.980692 10 C s - 15 -2.377119 1 C s 33 -2.377119 2 C s - 141 2.377119 8 C s 159 2.377119 9 C s - 52 1.527759 3 C px 106 -1.527759 6 C px - - Vector 215 Occ=0.000000D+00 E= 3.171906D+00 Symmetry=ag - MO Center= 1.8D-14, -1.0D-12, -8.0D-19, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 -2.554612 4 C s 87 -2.554612 5 C s - 51 2.445035 3 C s 105 2.445035 6 C s - 123 2.445035 7 C s 177 2.445035 10 C s - 15 -1.170386 1 C s 33 -1.170386 2 C s - 141 -1.170386 8 C s 159 -1.170386 9 C s - - Vector 216 Occ=0.000000D+00 E= 3.265746D+00 Symmetry=b3u - MO Center= 4.0D-14, -1.4D-13, 8.2D-19, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.613985 1 C s 33 -2.613985 2 C s - 141 2.613985 8 C s 159 -2.613985 9 C s - 69 2.364468 4 C s 87 -2.364468 5 C s - 61 -1.582716 4 C px 79 -1.582716 5 C px - 57 -1.205491 4 C s 75 1.205491 5 C s - - Vector 217 Occ=0.000000D+00 E= 3.557403D+00 Symmetry=b3u - MO Center= -1.7D-14, 9.5D-14, 1.7D-18, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 -2.442054 4 C s 75 2.442054 5 C s - 15 2.400342 1 C s 33 -2.400342 2 C s - 141 2.400342 8 C s 159 -2.400342 9 C s - 69 2.349275 4 C s 87 -2.349275 5 C s - 3 1.382879 1 C s 21 -1.382879 2 C s - - Vector 218 Occ=0.000000D+00 E= 3.674693D+00 Symmetry=b1g - MO Center= -1.2D-14, -2.3D-13, 6.5D-19, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 2.178404 3 C s 93 -2.178404 6 C s - 111 2.178404 7 C s 165 -2.178404 10 C s - 3 1.983016 1 C s 21 -1.983016 2 C s - 129 -1.983016 8 C s 147 1.983016 9 C s - 62 1.878263 4 C py 80 -1.878263 5 C py - - - center of mass - -------------- - x = -0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 1465.252583850780 0.000000000000 0.000000000000 - 0.000000000000 578.544693218966 0.000000000000 - 0.000000000000 0.000000000000 2043.797277069747 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -34.000000 -34.000000 68.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - - 2 2 0 0 -38.484284 -191.430434 -191.430434 344.376583 - 2 1 1 0 0.000000 0.000000 0.000000 -0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -38.315495 -431.382277 -431.382277 824.449059 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -48.300831 -24.150415 -24.150415 0.000000 - - Line search: - step= 1.00 grad=-1.2D-06 hess= 5.2D-07 energy= -385.445329 mode=accept - new step= 1.00 predicted energy= -385.445329 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 4 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.70924802 -2.43120957 0.00000000 - 2 C 6.0000 -0.70924802 -2.43120957 0.00000000 - 3 C 6.0000 -1.40180472 -1.24463830 0.00000000 - 4 C 6.0000 -0.71275413 0.00000000 0.00000000 - 5 C 6.0000 0.71275413 0.00000000 0.00000000 - 6 C 6.0000 1.40180472 -1.24463830 0.00000000 - 7 C 6.0000 1.40180472 1.24463830 0.00000000 - 8 C 6.0000 0.70924802 2.43120957 0.00000000 - 9 C 6.0000 -0.70924802 2.43120957 0.00000000 - 10 C 6.0000 -1.40180472 1.24463830 0.00000000 - 11 H 1.0000 1.24838773 -3.37933171 0.00000000 - 12 H 1.0000 -1.24838773 -3.37933171 0.00000000 - 13 H 1.0000 -2.49354308 -1.24016585 0.00000000 - 14 H 1.0000 2.49354308 -1.24016585 0.00000000 - 15 H 1.0000 2.49354308 1.24016585 0.00000000 - 16 H 1.0000 1.24838773 3.37933171 0.00000000 - 17 H 1.0000 -1.24838773 3.37933171 0.00000000 - 18 H 1.0000 -2.49354308 1.24016585 0.00000000 - - Atomic Mass - ----------- - - C 12.000000 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 457.3480006980 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name D2h - Group number 26 - Group order 8 - No. of unique centers 5 - - Symmetry unique atoms - - 1 3 4 11 13 - - - NWChem DFT Module - ----------------- - - - naphthalene in ma-SVP basis set - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C ma-svp 8 18 4s3p1d - H ma-svp 3 5 2s1p - - - Symmetry analysis of basis - -------------------------- - - ag 43 - au 13 - b1g 38 - b1u 16 - b2g 16 - b2u 38 - b3g 13 - b3u 43 - - - The DFT is already converged - - Total DFT energy = -385.445328846270 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 18 - No. of electrons : 68 - Alpha electrons : 34 - Beta electrons : 34 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 220 - number of shells: 104 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06-2X Method XC Functional - Hartree-Fock (Exact) Exchange 0.540 - M06-2X Exchange Functional 1.000 - M06-2X Correlation Potential 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 15.0 434 - H 0.35 45 16.0 434 - Grid pruning is: on - Number of quadrature shells: 237 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - - NWChem DFT Gradient Module - -------------------------- - - - naphthalene in ma-SVP basis set - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C 1.340284 -4.594320 0.000000 0.000024 0.000033 0.000000 - 2 C -1.340284 -4.594320 0.000000 -0.000024 0.000033 0.000000 - 3 C -2.649027 -2.352025 0.000000 0.000043 -0.000002 0.000000 - 4 C -1.346910 0.000000 0.000000 -0.000047 0.000000 0.000000 - 5 C 1.346910 0.000000 0.000000 0.000047 0.000000 -0.000000 - 6 C 2.649027 -2.352025 0.000000 -0.000043 -0.000002 0.000000 - 7 C 2.649027 2.352025 0.000000 -0.000043 0.000002 0.000000 - 8 C 1.340284 4.594320 0.000000 0.000024 -0.000033 0.000000 - 9 C -1.340284 4.594320 0.000000 -0.000024 -0.000033 0.000000 - 10 C -2.649027 2.352025 0.000000 0.000043 0.000002 0.000000 - 11 H 2.359111 -6.386011 0.000000 -0.000004 -0.000013 0.000000 - 12 H -2.359111 -6.386011 0.000000 0.000004 -0.000013 0.000000 - 13 H -4.712113 -2.343574 0.000000 -0.000008 0.000009 0.000000 - 14 H 4.712113 -2.343574 0.000000 0.000008 0.000009 0.000000 - 15 H 4.712113 2.343574 0.000000 0.000008 -0.000009 0.000000 - 16 H 2.359111 6.386011 0.000000 -0.000004 0.000013 0.000000 - 17 H -2.359111 6.386011 0.000000 0.000004 0.000013 0.000000 - 18 H -4.712113 2.343574 0.000000 -0.000008 -0.000009 0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 1.56 | - ---------------------------------------- - | WALL | 0.00 | 1.56 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -385.44532885 -6.7D-07 0.00003 0.00001 0.00051 0.00144 37.4 - ok ok ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.41850 0.00000 - 2 Stretch 1 6 1.37389 -0.00002 - 3 Stretch 1 11 1.09069 0.00001 - 4 Stretch 2 3 1.37389 -0.00002 - 5 Stretch 2 12 1.09069 0.00001 - 6 Stretch 3 4 1.42264 -0.00003 - 7 Stretch 3 13 1.09175 0.00001 - 8 Stretch 4 5 1.42551 0.00001 - 9 Stretch 4 10 1.42264 -0.00003 - 10 Stretch 5 6 1.42264 -0.00003 - 11 Stretch 5 7 1.42264 -0.00003 - 12 Stretch 6 14 1.09175 0.00001 - 13 Stretch 7 8 1.37389 -0.00002 - 14 Stretch 7 15 1.09175 0.00001 - 15 Stretch 8 9 1.41850 0.00000 - 16 Stretch 8 16 1.09069 0.00001 - 17 Stretch 9 10 1.37389 -0.00002 - 18 Stretch 9 17 1.09069 0.00001 - 19 Stretch 10 18 1.09175 0.00001 - 20 Bend 1 2 3 120.27049 -0.00000 - 21 Bend 1 2 12 119.62427 -0.00001 - 22 Bend 1 6 5 120.75993 0.00000 - 23 Bend 1 6 14 120.50521 0.00000 - 24 Bend 2 1 6 120.27049 -0.00000 - 25 Bend 2 1 11 119.62427 -0.00001 - 26 Bend 2 3 4 120.75993 0.00000 - 27 Bend 2 3 13 120.50521 0.00000 - 28 Bend 3 2 12 120.10524 0.00001 - 29 Bend 3 4 5 118.96958 0.00000 - 30 Bend 3 4 10 122.06085 -0.00000 - 31 Bend 4 3 13 118.73486 -0.00001 - 32 Bend 4 5 6 118.96958 0.00000 - 33 Bend 4 5 7 118.96958 0.00000 - 34 Bend 4 10 9 120.75993 0.00000 - 35 Bend 4 10 18 118.73486 -0.00001 - 36 Bend 5 4 10 118.96958 0.00000 - 37 Bend 5 6 14 118.73486 -0.00001 - 38 Bend 5 7 8 120.75993 0.00000 - 39 Bend 5 7 15 118.73486 -0.00001 - 40 Bend 6 1 11 120.10524 0.00001 - 41 Bend 6 5 7 122.06085 -0.00000 - 42 Bend 7 8 9 120.27049 -0.00000 - 43 Bend 7 8 16 120.10524 0.00001 - 44 Bend 8 7 15 120.50521 0.00000 - 45 Bend 8 9 10 120.27049 -0.00000 - 46 Bend 8 9 17 119.62427 -0.00001 - 47 Bend 9 8 16 119.62427 -0.00001 - 48 Bend 9 10 18 120.50521 0.00000 - 49 Bend 10 9 17 120.10524 0.00001 - 50 Torsion 1 2 3 4 0.00000 -0.00000 - 51 Torsion 1 2 3 13 180.00000 0.00000 - 52 Torsion 1 6 5 4 0.00000 0.00000 - 53 Torsion 1 6 5 7 180.00000 -0.00000 - 54 Torsion 2 1 6 5 0.00000 0.00000 - 55 Torsion 2 1 6 14 180.00000 -0.00000 - 56 Torsion 2 3 4 5 0.00000 0.00000 - 57 Torsion 2 3 4 10 180.00000 0.00000 - 58 Torsion 3 2 1 6 0.00000 -0.00000 - 59 Torsion 3 2 1 11 180.00000 -0.00000 - 60 Torsion 3 4 5 6 0.00000 -0.00000 - 61 Torsion 3 4 5 7 180.00000 0.00000 - 62 Torsion 3 4 10 9 180.00000 -0.00000 - 63 Torsion 3 4 10 18 0.00000 -0.00000 - 64 Torsion 4 3 2 12 180.00000 -0.00000 - 65 Torsion 4 5 6 14 180.00000 0.00000 - 66 Torsion 4 5 7 8 0.00000 -0.00000 - 67 Torsion 4 5 7 15 180.00000 -0.00000 - 68 Torsion 4 10 9 8 0.00000 0.00000 - 69 Torsion 4 10 9 17 180.00000 0.00000 - 70 Torsion 5 4 3 13 180.00000 -0.00000 - 71 Torsion 5 4 10 9 0.00000 -0.00000 - 72 Torsion 5 4 10 18 180.00000 0.00000 - 73 Torsion 5 6 1 11 180.00000 0.00000 - 74 Torsion 5 7 8 9 0.00000 -0.00000 - 75 Torsion 5 7 8 16 180.00000 -0.00000 - 76 Torsion 6 1 2 12 180.00000 0.00000 - 77 Torsion 6 5 4 10 180.00000 -0.00000 - 78 Torsion 6 5 7 8 180.00000 0.00000 - 79 Torsion 6 5 7 15 0.00000 0.00000 - 80 Torsion 7 5 4 10 -0.00000 0.00000 - 81 Torsion 7 5 6 14 0.00000 -0.00000 - 82 Torsion 7 8 9 10 0.00000 0.00000 - 83 Torsion 7 8 9 17 180.00000 -0.00000 - 84 Torsion 8 9 10 18 180.00000 -0.00000 - 85 Torsion 9 8 7 15 180.00000 0.00000 - 86 Torsion 10 4 3 13 0.00000 0.00000 - 87 Torsion 10 9 8 16 180.00000 0.00000 - 88 Torsion 11 1 2 12 0.00000 -0.00000 - 89 Torsion 11 1 6 14 0.00000 -0.00000 - 90 Torsion 12 2 3 13 0.00000 0.00000 - 91 Torsion 15 7 8 16 0.00000 0.00000 - 92 Torsion 16 8 9 17 -0.00000 0.00000 - 93 Torsion 17 9 10 18 0.00000 -0.00000 - - - ---------------------- - Optimization converged - ---------------------- - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -385.44532885 -6.7D-07 0.00003 0.00001 0.00051 0.00144 37.4 - ok ok ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.41850 0.00000 - 2 Stretch 1 6 1.37389 -0.00002 - 3 Stretch 1 11 1.09069 0.00001 - 4 Stretch 2 3 1.37389 -0.00002 - 5 Stretch 2 12 1.09069 0.00001 - 6 Stretch 3 4 1.42264 -0.00003 - 7 Stretch 3 13 1.09175 0.00001 - 8 Stretch 4 5 1.42551 0.00001 - 9 Stretch 4 10 1.42264 -0.00003 - 10 Stretch 5 6 1.42264 -0.00003 - 11 Stretch 5 7 1.42264 -0.00003 - 12 Stretch 6 14 1.09175 0.00001 - 13 Stretch 7 8 1.37389 -0.00002 - 14 Stretch 7 15 1.09175 0.00001 - 15 Stretch 8 9 1.41850 0.00000 - 16 Stretch 8 16 1.09069 0.00001 - 17 Stretch 9 10 1.37389 -0.00002 - 18 Stretch 9 17 1.09069 0.00001 - 19 Stretch 10 18 1.09175 0.00001 - 20 Bend 1 2 3 120.27049 -0.00000 - 21 Bend 1 2 12 119.62427 -0.00001 - 22 Bend 1 6 5 120.75993 0.00000 - 23 Bend 1 6 14 120.50521 0.00000 - 24 Bend 2 1 6 120.27049 -0.00000 - 25 Bend 2 1 11 119.62427 -0.00001 - 26 Bend 2 3 4 120.75993 0.00000 - 27 Bend 2 3 13 120.50521 0.00000 - 28 Bend 3 2 12 120.10524 0.00001 - 29 Bend 3 4 5 118.96958 0.00000 - 30 Bend 3 4 10 122.06085 -0.00000 - 31 Bend 4 3 13 118.73486 -0.00001 - 32 Bend 4 5 6 118.96958 0.00000 - 33 Bend 4 5 7 118.96958 0.00000 - 34 Bend 4 10 9 120.75993 0.00000 - 35 Bend 4 10 18 118.73486 -0.00001 - 36 Bend 5 4 10 118.96958 0.00000 - 37 Bend 5 6 14 118.73486 -0.00001 - 38 Bend 5 7 8 120.75993 0.00000 - 39 Bend 5 7 15 118.73486 -0.00001 - 40 Bend 6 1 11 120.10524 0.00001 - 41 Bend 6 5 7 122.06085 -0.00000 - 42 Bend 7 8 9 120.27049 -0.00000 - 43 Bend 7 8 16 120.10524 0.00001 - 44 Bend 8 7 15 120.50521 0.00000 - 45 Bend 8 9 10 120.27049 -0.00000 - 46 Bend 8 9 17 119.62427 -0.00001 - 47 Bend 9 8 16 119.62427 -0.00001 - 48 Bend 9 10 18 120.50521 0.00000 - 49 Bend 10 9 17 120.10524 0.00001 - 50 Torsion 1 2 3 4 0.00000 -0.00000 - 51 Torsion 1 2 3 13 180.00000 0.00000 - 52 Torsion 1 6 5 4 0.00000 0.00000 - 53 Torsion 1 6 5 7 180.00000 -0.00000 - 54 Torsion 2 1 6 5 0.00000 0.00000 - 55 Torsion 2 1 6 14 180.00000 -0.00000 - 56 Torsion 2 3 4 5 0.00000 0.00000 - 57 Torsion 2 3 4 10 180.00000 0.00000 - 58 Torsion 3 2 1 6 0.00000 -0.00000 - 59 Torsion 3 2 1 11 180.00000 -0.00000 - 60 Torsion 3 4 5 6 0.00000 -0.00000 - 61 Torsion 3 4 5 7 180.00000 0.00000 - 62 Torsion 3 4 10 9 180.00000 -0.00000 - 63 Torsion 3 4 10 18 0.00000 -0.00000 - 64 Torsion 4 3 2 12 180.00000 -0.00000 - 65 Torsion 4 5 6 14 180.00000 0.00000 - 66 Torsion 4 5 7 8 0.00000 -0.00000 - 67 Torsion 4 5 7 15 180.00000 -0.00000 - 68 Torsion 4 10 9 8 0.00000 0.00000 - 69 Torsion 4 10 9 17 180.00000 0.00000 - 70 Torsion 5 4 3 13 180.00000 -0.00000 - 71 Torsion 5 4 10 9 0.00000 -0.00000 - 72 Torsion 5 4 10 18 180.00000 0.00000 - 73 Torsion 5 6 1 11 180.00000 0.00000 - 74 Torsion 5 7 8 9 0.00000 -0.00000 - 75 Torsion 5 7 8 16 180.00000 -0.00000 - 76 Torsion 6 1 2 12 180.00000 0.00000 - 77 Torsion 6 5 4 10 180.00000 -0.00000 - 78 Torsion 6 5 7 8 180.00000 0.00000 - 79 Torsion 6 5 7 15 0.00000 0.00000 - 80 Torsion 7 5 4 10 -0.00000 0.00000 - 81 Torsion 7 5 6 14 0.00000 -0.00000 - 82 Torsion 7 8 9 10 0.00000 0.00000 - 83 Torsion 7 8 9 17 180.00000 -0.00000 - 84 Torsion 8 9 10 18 180.00000 -0.00000 - 85 Torsion 9 8 7 15 180.00000 0.00000 - 86 Torsion 10 4 3 13 0.00000 0.00000 - 87 Torsion 10 9 8 16 180.00000 0.00000 - 88 Torsion 11 1 2 12 0.00000 -0.00000 - 89 Torsion 11 1 6 14 0.00000 -0.00000 - 90 Torsion 12 2 3 13 0.00000 0.00000 - 91 Torsion 15 7 8 16 0.00000 0.00000 - 92 Torsion 16 8 9 17 -0.00000 0.00000 - 93 Torsion 17 9 10 18 0.00000 -0.00000 - - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.70924802 -2.43120957 0.00000000 - 2 C 6.0000 -0.70924802 -2.43120957 0.00000000 - 3 C 6.0000 -1.40180472 -1.24463830 0.00000000 - 4 C 6.0000 -0.71275413 0.00000000 0.00000000 - 5 C 6.0000 0.71275413 0.00000000 0.00000000 - 6 C 6.0000 1.40180472 -1.24463830 0.00000000 - 7 C 6.0000 1.40180472 1.24463830 0.00000000 - 8 C 6.0000 0.70924802 2.43120957 0.00000000 - 9 C 6.0000 -0.70924802 2.43120957 0.00000000 - 10 C 6.0000 -1.40180472 1.24463830 0.00000000 - 11 H 1.0000 1.24838773 -3.37933171 0.00000000 - 12 H 1.0000 -1.24838773 -3.37933171 0.00000000 - 13 H 1.0000 -2.49354308 -1.24016585 0.00000000 - 14 H 1.0000 2.49354308 -1.24016585 0.00000000 - 15 H 1.0000 2.49354308 1.24016585 0.00000000 - 16 H 1.0000 1.24838773 3.37933171 0.00000000 - 17 H 1.0000 -1.24838773 3.37933171 0.00000000 - 18 H 1.0000 -2.49354308 1.24016585 0.00000000 - - Atomic Mass - ----------- - - C 12.000000 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 457.3480006980 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name D2h - Group number 26 - Group order 8 - No. of unique centers 5 - - Symmetry unique atoms - - 1 3 4 11 13 - - - Final and change from initial internal coordinates - -------------------------------------------------- - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Change - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.41850 0.00391 - 2 Stretch 1 6 1.37389 0.00545 - 3 Stretch 1 11 1.09069 -0.00415 - 4 Stretch 2 3 1.37389 0.00545 - 5 Stretch 2 12 1.09069 -0.00415 - 6 Stretch 3 4 1.42264 0.00153 - 7 Stretch 3 13 1.09175 -0.00401 - 8 Stretch 4 5 1.42551 0.01542 - 9 Stretch 4 10 1.42264 0.00153 - 10 Stretch 5 6 1.42264 0.00153 - 11 Stretch 5 7 1.42264 0.00153 - 12 Stretch 6 14 1.09175 -0.00401 - 13 Stretch 7 8 1.37389 0.00545 - 14 Stretch 7 15 1.09175 -0.00401 - 15 Stretch 8 9 1.41850 0.00391 - 16 Stretch 8 16 1.09069 -0.00415 - 17 Stretch 9 10 1.37389 0.00545 - 18 Stretch 9 17 1.09069 -0.00415 - 19 Stretch 10 18 1.09175 -0.00401 - 20 Bend 1 2 3 120.27049 -0.17008 - 21 Bend 1 2 12 119.62427 0.60524 - 22 Bend 1 6 5 120.75993 0.50508 - 23 Bend 1 6 14 120.50521 -0.37204 - 24 Bend 2 1 6 120.27049 -0.17008 - 25 Bend 2 1 11 119.62427 0.60524 - 26 Bend 2 3 4 120.75993 0.50508 - 27 Bend 2 3 13 120.50521 -0.37204 - 28 Bend 3 2 12 120.10524 -0.43516 - 29 Bend 3 4 5 118.96958 -0.33500 - 30 Bend 3 4 10 122.06085 0.67001 - 31 Bend 4 3 13 118.73486 -0.13304 - 32 Bend 4 5 6 118.96958 -0.33500 - 33 Bend 4 5 7 118.96958 -0.33500 - 34 Bend 4 10 9 120.75993 0.50508 - 35 Bend 4 10 18 118.73486 -0.13304 - 36 Bend 5 4 10 118.96958 -0.33500 - 37 Bend 5 6 14 118.73486 -0.13304 - 38 Bend 5 7 8 120.75993 0.50508 - 39 Bend 5 7 15 118.73486 -0.13304 - 40 Bend 6 1 11 120.10524 -0.43516 - 41 Bend 6 5 7 122.06085 0.67001 - 42 Bend 7 8 9 120.27049 -0.17008 - 43 Bend 7 8 16 120.10524 -0.43516 - 44 Bend 8 7 15 120.50521 -0.37204 - 45 Bend 8 9 10 120.27049 -0.17008 - 46 Bend 8 9 17 119.62427 0.60524 - 47 Bend 9 8 16 119.62427 0.60524 - 48 Bend 9 10 18 120.50521 -0.37204 - 49 Bend 10 9 17 120.10524 -0.43516 - 50 Torsion 1 2 3 4 0.00000 0.00000 - 51 Torsion 1 2 3 13 180.00000 0.00000 - 52 Torsion 1 6 5 4 0.00000 0.00000 - 53 Torsion 1 6 5 7 180.00000 0.00000 - 54 Torsion 2 1 6 5 0.00000 0.00000 - 55 Torsion 2 1 6 14 180.00000 0.00000 - 56 Torsion 2 3 4 5 0.00000 0.00000 - 57 Torsion 2 3 4 10 180.00000 0.00000 - 58 Torsion 3 2 1 6 0.00000 0.00000 - 59 Torsion 3 2 1 11 180.00000 0.00000 - 60 Torsion 3 4 5 6 0.00000 0.00000 - 61 Torsion 3 4 5 7 180.00000 0.00000 - 62 Torsion 3 4 10 9 180.00000 0.00000 - 63 Torsion 3 4 10 18 0.00000 0.00000 - 64 Torsion 4 3 2 12 180.00000 0.00000 - 65 Torsion 4 5 6 14 180.00000 0.00000 - 66 Torsion 4 5 7 8 0.00000 0.00000 - 67 Torsion 4 5 7 15 180.00000 0.00000 - 68 Torsion 4 10 9 8 0.00000 0.00000 - 69 Torsion 4 10 9 17 180.00000 0.00000 - 70 Torsion 5 4 3 13 180.00000 0.00000 - 71 Torsion 5 4 10 9 0.00000 0.00000 - 72 Torsion 5 4 10 18 180.00000 0.00000 - 73 Torsion 5 6 1 11 180.00000 0.00000 - 74 Torsion 5 7 8 9 0.00000 0.00000 - 75 Torsion 5 7 8 16 180.00000 0.00000 - 76 Torsion 6 1 2 12 180.00000 0.00000 - 77 Torsion 6 5 4 10 180.00000 0.00000 - 78 Torsion 6 5 7 8 180.00000 0.00000 - 79 Torsion 6 5 7 15 0.00000 0.00000 - 80 Torsion 7 5 4 10 -0.00000 0.00000 - 81 Torsion 7 5 6 14 0.00000 0.00000 - 82 Torsion 7 8 9 10 0.00000 0.00000 - 83 Torsion 7 8 9 17 180.00000 0.00000 - 84 Torsion 8 9 10 18 180.00000 0.00000 - 85 Torsion 9 8 7 15 180.00000 0.00000 - 86 Torsion 10 4 3 13 0.00000 0.00000 - 87 Torsion 10 9 8 16 180.00000 0.00000 - 88 Torsion 11 1 2 12 0.00000 0.00000 - 89 Torsion 11 1 6 14 0.00000 0.00000 - 90 Torsion 12 2 3 13 0.00000 0.00000 - 91 Torsion 15 7 8 16 0.00000 0.00000 - 92 Torsion 16 8 9 17 -0.00000 0.00000 - 93 Torsion 17 9 10 18 0.00000 0.00000 - - ============================================================================== - internuclear distances - ------------------------------------------------------------------------------ - center one | center two | atomic units | angstroms - ------------------------------------------------------------------------------ - 2 C | 1 C | 2.68057 | 1.41850 - 3 C | 2 C | 2.59628 | 1.37389 - 4 C | 3 C | 2.68841 | 1.42264 - 5 C | 4 C | 2.69382 | 1.42551 - 6 C | 1 C | 2.59628 | 1.37389 - 6 C | 5 C | 2.68841 | 1.42264 - 7 C | 5 C | 2.68841 | 1.42264 - 8 C | 7 C | 2.59628 | 1.37389 - 9 C | 8 C | 2.68057 | 1.41850 - 10 C | 4 C | 2.68841 | 1.42264 - 10 C | 9 C | 2.59628 | 1.37389 - 11 H | 1 C | 2.06111 | 1.09069 - 12 H | 2 C | 2.06111 | 1.09069 - 13 H | 3 C | 2.06310 | 1.09175 - 14 H | 6 C | 2.06310 | 1.09175 - 15 H | 7 C | 2.06310 | 1.09175 - 16 H | 8 C | 2.06111 | 1.09069 - 17 H | 9 C | 2.06111 | 1.09069 - 18 H | 10 C | 2.06310 | 1.09175 - ------------------------------------------------------------------------------ - number of included internuclear distances: 19 - ============================================================================== - - - - ============================================================================== - internuclear angles - ------------------------------------------------------------------------------ - center 1 | center 2 | center 3 | degrees - ------------------------------------------------------------------------------ - 2 C | 1 C | 6 C | 120.27 - 2 C | 1 C | 11 H | 119.62 - 6 C | 1 C | 11 H | 120.11 - 1 C | 2 C | 3 C | 120.27 - 1 C | 2 C | 12 H | 119.62 - 3 C | 2 C | 12 H | 120.11 - 2 C | 3 C | 4 C | 120.76 - 2 C | 3 C | 13 H | 120.51 - 4 C | 3 C | 13 H | 118.73 - 3 C | 4 C | 5 C | 118.97 - 3 C | 4 C | 10 C | 122.06 - 5 C | 4 C | 10 C | 118.97 - 4 C | 5 C | 6 C | 118.97 - 4 C | 5 C | 7 C | 118.97 - 6 C | 5 C | 7 C | 122.06 - 1 C | 6 C | 5 C | 120.76 - 1 C | 6 C | 14 H | 120.51 - 5 C | 6 C | 14 H | 118.73 - 5 C | 7 C | 8 C | 120.76 - 5 C | 7 C | 15 H | 118.73 - 8 C | 7 C | 15 H | 120.51 - 7 C | 8 C | 9 C | 120.27 - 7 C | 8 C | 16 H | 120.11 - 9 C | 8 C | 16 H | 119.62 - 8 C | 9 C | 10 C | 120.27 - 8 C | 9 C | 17 H | 119.62 - 10 C | 9 C | 17 H | 120.11 - 4 C | 10 C | 9 C | 120.76 - 4 C | 10 C | 18 H | 118.73 - 9 C | 10 C | 18 H | 120.51 - ------------------------------------------------------------------------------ - number of included internuclear angles: 30 - ============================================================================== - - - - - Task times cpu: 37.4s wall: 37.4s - - - NWChem Input Module - ------------------- - - - Summary of allocated global arrays ------------------------------------ - No active global arrays - - -MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks -MA usage statistics: - - allocation statistics: - heap stack - ---- ----- - current number of blocks 0 0 - maximum number of blocks 26 66 - current total bytes 0 0 - maximum total bytes 269605720 26241512 - maximum total K-bytes 269606 26242 - maximum total M-bytes 270 27 - - - CITATION - -------- - Please cite the following reference when publishing - results obtained with NWChem: - - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, - V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, - J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, - J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, - C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, - K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, - J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, - V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, - B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, - S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, - A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, - D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, - J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, - A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, - R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, - D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, - V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, - A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, - D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, - A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, - and R. J. Harrison - "NWChem: Past, present, and future - J. Chem. Phys. 152, 184102 (2020) - doi:10.1063/5.0004997 - - AUTHORS - ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, - N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, - J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, - A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, - S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, - V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, - J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, - A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, - D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, - A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, - M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, - J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, - J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, - M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, - J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, - R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, - K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. T. Wong, Z. Zhang. - - Total times cpu: 37.5s wall: 37.5s diff --git a/QA/tests/dft_ncap/dft_ncap.out b/QA/tests/dft_ncap/dft_ncap.out index d6044597b1..1862124d6e 100644 --- a/QA/tests/dft_ncap/dft_ncap.out +++ b/QA/tests/dft_ncap/dft_ncap.out @@ -1,27 +1,26 @@ - argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/dft_ncap/dft_ncap.nw - NWChem w/ OpenMP: maximum threads = 16 + argument 1 = /data/edo/nwchem/nwchem-pol-tddft//QA/tests/dft_ncap/dft_ncap.nw - - - Northwest Computational Chemistry Package (NWChem) 7.3.1 + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2025 + + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -37,21 +36,21 @@ Job information --------------- - hostname = mica - program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem - date = Mon Jan 26 16:09:16 2026 + hostname = durian + program = /data/edo/nwchem/nwchem-pol-tddft//bin/LINUX64/nwchem + date = Wed Jul 12 20:41:09 2023 - compiled = Mon_Jan_26_16:08:21_2026 - source = /data/edo/nwchem/nwchem_libstdcpp-error - nwchem branch = 7.3.1 - nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 - ga revision = 5.9.2 + compiled = Wed_Jul_12_20:34:08_2023 + source = /data/edo/nwchem/nwchem-pol-tddft/ + nwchem branch = 7.2.0 + nwchem revision = a5a7cd1941 + ga revision = 5.8.0 use scalapack = T - input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/dft_ncap/dft_ncap.nw + input = /data/edo/nwchem/nwchem-pol-tddft//QA/tests/dft_ncap/dft_ncap.nw prefix = n2_ncap. data base = ./n2_ncap.db status = startup - nproc = 4 + nproc = 3 time left = -1s @@ -59,51 +58,51 @@ Memory information ------------------ - heap = 26214400 doubles = 200.0 Mbytes - stack = 26214397 doubles = 200.0 Mbytes - global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857597 doubles = 800.0 Mbytes + heap = 26214400 doubles = 200.0 Mbytes + stack = 26214397 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Turning off AUTOSYM since SYMMETRY directive was detected! - - - + + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 N 7.0000 0.00000000 0.00000000 0.54875700 2 N 7.0000 0.00000000 0.00000000 -0.54875700 - + Atomic Mass ----------- - + N 14.003070 - + Effective nuclear repulsion energy (a.u.) 23.6258354800 @@ -112,27 +111,27 @@ X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D2h Group number 26 Group order 8 No. of unique centers 1 - + Symmetry unique atoms - + 1 - - + + XYZ format geometry ------------------- 2 geometry N 0.00000000 0.00000000 0.54875700 N 0.00000000 0.00000000 -0.54875700 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -158,11 +157,11 @@ * aug-cc-pvdz on all atoms - + NWChem DFT Module ----------------- - - + + Basis "ao basis" -> "ao basis" (spherical) ----- H (Hydrogen) @@ -170,39 +169,39 @@ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 9.91330000E-03 1.000000 - + 2 P 4.70000000E-02 1.000000 - + C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.56333000E-02 1.000000 - + 2 P 1.34700000E-02 1.000000 - + 3 D 5.03333000E-02 1.000000 - + O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 2.63200000E-02 1.000000 - + 2 P 2.28533000E-02 1.000000 - + 3 D 1.10666700E-01 1.000000 - + N (Nitrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 2.04133000E-02 1.000000 - + 2 P 1.87033000E-02 1.000000 - + 3 D 7.66667000E-02 1.000000 - + 4 S 9.04600000E+03 0.000700 4 S 1.35700000E+03 0.005389 4 S 3.09300000E+02 0.027406 @@ -211,7 +210,7 @@ 4 S 1.02100000E+01 0.448540 4 S 3.83800000E+00 0.278238 4 S 7.46600000E-01 0.015440 - + 5 S 9.04600000E+03 -0.000153 5 S 1.35700000E+03 -0.001208 5 S 3.09300000E+02 -0.005992 @@ -220,23 +219,23 @@ 5 S 1.02100000E+01 -0.158078 5 S 3.83800000E+00 -0.121831 5 S 7.46600000E-01 0.549003 - + 6 S 2.24800000E-01 1.000000 - + 7 S 6.12400000E-02 1.000000 - + 8 P 1.35500000E+01 0.039919 8 P 2.91700000E+00 0.217169 8 P 7.97300000E-01 0.510319 - + 9 P 2.18500000E-01 1.000000 - + 10 P 5.61100000E-02 1.000000 - + 11 D 8.17000000E-01 1.000000 - + 12 D 2.30000000E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (spherical) @@ -263,7 +262,7 @@ Symmetry analysis of basis -------------------------- - + ag 15 au 3 b1g 3 @@ -272,13 +271,13 @@ b2u 7 b3g 7 b3u 7 - + Caching 1-el integrals itol2e modified to match energy convergence criterion. tol_rho modified to match energy convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -296,14 +295,14 @@ Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- NCAP Method XC Functional NCAP GGA Exchange Functional 1.000 Perdew 1981 Correlation Functional 1.000 local Perdew 1986 Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: fine @@ -311,11 +310,11 @@ Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - N 0.65 70 15.0 590 + N 0.65 70 14.0 590 Grid pruning is: on Number of quadrature shells: 140 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -330,7 +329,7 @@ dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -339,12 +338,12 @@ XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-09 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -108.60548222 - + Non-variational initial energy ------------------------------ @@ -353,66 +352,73 @@ 2-e energy = 61.041606 HOMO = -0.431574 LUMO = 0.011847 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 36 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 32 vectors were symmetry contaminated Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b3u - 6 b2u 7 ag 8 b3g 9 b2g 10 b1u + + 1 ag 2 b1u 3 ag 4 b1u 5 b2u + 6 b3u 7 ag 8 b2g 9 b3g 10 b1u 11 ag 12 b2u 13 b3u 14 b2g 15 b3g 16 ag 17 b1u - - Time after variat. SCF: 0.8 - Time prior to 1st pass: 0.8 - Local filesystem for scratch_dir + + WARNING: movecs_in_org=atomic not equal to movecs_in=./n2_ncap.movecs + Time after variat. SCF: 0.2 + Time prior to 1st pass: 0.2 Integral file = ./n2_ncap.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 591315 + Max. records in memory = 6 Max. records in file = 111274 No. of bits per label = 8 No. of bits per value = 64 #quartets = 4.515D+04 #integrals = 5.082D+05 #direct = 0.0% #cached =100.0% -File balance: exchanges= 4 moved= 0 time= 0.0 +File balance: exchanges= 0 moved= 0 time= 0.0 - Local filesystem for scratch_dir Grid_pts file = ./n2_ncap.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 3153429 + Max. records in memory = 11 Max. recs in file = 593420 - !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 30 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.77 25773888 + Heap Space remaining (MW): 25.68 25683776 Stack Space remaining (MW): 26.21 26213940 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -109.5528211350 -1.33D+02 1.28D-02 2.04D-01 9.9 + d= 0,ls=0.0,diis 1 -109.5528304429 -1.33D+02 1.28D-02 2.04D-01 1.0 + + !! scf_movecs_sym_adapt: 29 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -109.5642812242 -1.15D-02 3.99D-03 5.40D-02 1.2 !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated @@ -420,23 +426,15 @@ File balance: exchanges= 4 moved= 0 time= 0.0 !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated - d= 0,ls=0.0,diis 2 -109.5642747186 -1.15D-02 3.99D-03 5.40D-02 10.2 + d= 0,ls=0.0,diis 3 -109.5704426079 -6.16D-03 1.45D-03 3.92D-03 1.3 !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 3 -109.5704399751 -6.17D-03 1.36D-03 3.92D-03 10.5 - !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated - Symmetry fudging - - !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 4 -109.5709210704 -4.81D-04 1.43D-04 2.44D-06 10.9 + d= 0,ls=0.0,diis 4 -109.5709237178 -4.81D-04 1.52D-04 2.40D-06 1.5 !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated @@ -444,40 +442,32 @@ File balance: exchanges= 4 moved= 0 time= 0.0 !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated - d= 0,ls=0.0,diis 5 -109.5709214272 -3.57D-07 5.37D-05 4.42D-08 11.2 + d= 0,ls=0.0,diis 5 -109.5709240542 -3.36D-07 4.53D-05 3.79D-08 1.6 !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 6 -109.5709214376 -1.04D-08 2.50D-06 1.33D-09 11.5 - !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated - Symmetry fudging - - !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 7 -109.5709214378 -1.97D-10 3.64D-07 2.36D-12 11.8 + d= 0,ls=0.0,diis 6 -109.5709240622 -8.05D-09 1.75D-06 1.08D-09 1.8 - Total DFT energy = -109.570921437771 - One electron energy = -194.430620761074 - Coulomb energy = 74.950831649436 - Exchange-Corr. energy = -13.716967806122 + Total DFT energy = -109.570924062248 + One electron energy = -194.430541405634 + Coulomb energy = 74.950742556747 + Exchange-Corr. energy = -13.716960693351 Nuclear repulsion energy = 23.625835479990 - Numeric. integr. density = 14.000000004435 + Numeric. integr. density = 14.000000004844 + + Total iterative time = 1.6s - Total iterative time = 11.1s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- ag 3.0 3.0 @@ -488,607 +478,607 @@ File balance: exchanges= 4 moved= 0 time= 0.0 b2u 1.0 1.0 b3g 0.0 0.0 b3u 1.0 1.0 - - + + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.412272D+01 Symmetry=ag - MO Center= -9.8D-38, -2.1D-37, 3.1D-17, r^2= 3.2D-01 + MO Center= -2.9D-33, -2.7D-33, -1.1D-16, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.711705 1 N s 42 0.711705 2 N s - + Vector 2 Occ=2.000000D+00 E=-1.412156D+01 Symmetry=b1u - MO Center= -3.8D-20, -1.1D-19, -3.3D-17, r^2= 3.2D-01 + MO Center= 5.8D-32, 5.9D-32, 5.5D-17, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.714540 1 N s 42 -0.714540 2 N s - 12 -0.108537 1 N s 44 0.108537 2 N s - 13 -0.062245 1 N s 45 0.062245 2 N s - 19 0.055397 1 N pz 51 0.055397 2 N pz - + 12 -0.108534 1 N s 44 0.108534 2 N s + 13 -0.062229 1 N s 45 0.062229 2 N s + 19 0.055395 1 N pz 51 0.055395 2 N pz + Vector 3 Occ=2.000000D+00 E=-1.046484D+00 Symmetry=ag - MO Center= -1.4D-15, -2.3D-15, -1.4D-14, r^2= 4.3D-01 + MO Center= -4.1D-11, -4.2D-11, 1.2D-11, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.328525 1 N s 43 0.328525 2 N s + 11 0.328526 1 N s 43 0.328526 2 N s 16 -0.230505 1 N pz 48 0.230505 2 N pz - 12 0.223876 1 N s 44 0.223876 2 N s - 22 0.059192 1 N pz 54 -0.059192 2 N pz - - Vector 4 Occ=2.000000D+00 E=-4.991396D-01 Symmetry=b1u - MO Center= 4.0D-16, -5.8D-16, -2.6D-13, r^2= 1.3D+00 + 12 0.223872 1 N s 44 0.223872 2 N s + 22 0.059179 1 N pz 54 -0.059179 2 N pz + + Vector 4 Occ=2.000000D+00 E=-4.991399D-01 Symmetry=b1u + MO Center= -5.5D-11, -5.6D-11, 2.2D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.617032 1 N s 44 -0.617032 2 N s - 11 0.325435 1 N s 43 -0.325435 2 N s - 13 0.225148 1 N s 45 -0.225148 2 N s + 12 0.617020 1 N s 44 -0.617020 2 N s + 11 0.325436 1 N s 43 -0.325436 2 N s + 13 0.225121 1 N s 45 -0.225121 2 N s 16 0.202891 1 N pz 48 0.202891 2 N pz - 1 -0.117561 1 N s 33 0.117561 2 N s - - Vector 5 Occ=2.000000D+00 E=-4.275011D-01 Symmetry=b2u - MO Center= 1.1D-29, 2.3D-15, 6.3D-17, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.451544 1 N py 47 0.451544 2 N py - 18 0.225724 1 N py 50 0.225724 2 N py - 24 -0.035351 1 N d -1 56 0.035351 2 N d -1 - - Vector 6 Occ=2.000000D+00 E=-4.275011D-01 Symmetry=b3u - MO Center= 1.3D-15, -1.2D-29, 3.1D-17, r^2= 8.8D-01 + 1 -0.117380 1 N s 33 0.117380 2 N s + + Vector 5 Occ=2.000000D+00 E=-4.275014D-01 Symmetry=b3u + MO Center= 4.1D-11, -2.1D-22, -4.3D-17, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.451544 1 N px 46 0.451544 2 N px - 17 0.225724 1 N px 49 0.225724 2 N px + 17 0.225725 1 N px 49 0.225725 2 N px 26 0.035351 1 N d 1 58 -0.035351 2 N d 1 - - Vector 7 Occ=2.000000D+00 E=-3.776704D-01 Symmetry=ag - MO Center= 9.8D-29, 1.8D-28, 2.7D-13, r^2= 1.3D+00 + + Vector 6 Occ=2.000000D+00 E=-4.275014D-01 Symmetry=b2u + MO Center= -2.2D-22, 4.2D-11, -4.5D-17, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.451544 1 N py 47 0.451544 2 N py + 18 0.225725 1 N py 50 0.225725 2 N py + 24 -0.035351 1 N d -1 56 0.035351 2 N d -1 + + Vector 7 Occ=2.000000D+00 E=-3.776707D-01 Symmetry=ag + MO Center= 4.5D-12, 4.1D-12, -2.3D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.453407 1 N pz 48 -0.453407 2 N pz - 12 0.251989 1 N s 44 0.251989 2 N s - 19 0.178638 1 N pz 51 -0.178638 2 N pz - 11 0.105575 1 N s 43 0.105575 2 N s - 13 0.072413 1 N s 45 0.072413 2 N s - - Vector 8 Occ=0.000000D+00 E=-7.002635D-02 Symmetry=b2g - MO Center= -4.0D-17, -9.7D-32, 3.6D-17, r^2= 1.4D+00 + 12 0.251973 1 N s 44 0.251973 2 N s + 19 0.178634 1 N pz 51 -0.178634 2 N pz + 11 0.105576 1 N s 43 0.105576 2 N s + 13 0.072397 1 N s 45 0.072397 2 N s + + Vector 8 Occ=0.000000D+00 E=-7.002688D-02 Symmetry=b2g + MO Center= 5.7D-11, 3.1D-22, -2.4D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.504133 1 N px 46 -0.504133 2 N px - 17 0.464727 1 N px 49 -0.464727 2 N px - 20 0.108421 1 N px 52 -0.108421 2 N px - 8 -0.048526 1 N d 1 40 -0.048526 2 N d 1 - - Vector 9 Occ=0.000000D+00 E=-7.002635D-02 Symmetry=b3g - MO Center= -5.6D-31, 1.0D-15, -4.4D-17, r^2= 1.4D+00 + 14 0.504130 1 N px 46 -0.504130 2 N px + 17 0.464724 1 N px 49 -0.464724 2 N px + 20 0.108213 1 N px 52 -0.108213 2 N px + 8 -0.048545 1 N d 1 40 -0.048545 2 N d 1 + + Vector 9 Occ=0.000000D+00 E=-7.002688D-02 Symmetry=b3g + MO Center= 3.2D-22, 5.8D-11, -1.4D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.504133 1 N py 47 -0.504133 2 N py - 18 0.464727 1 N py 50 -0.464727 2 N py - 21 0.108421 1 N py 53 -0.108421 2 N py - 6 0.048526 1 N d -1 38 0.048526 2 N d -1 - - Vector 10 Occ=0.000000D+00 E= 2.008350D-02 Symmetry=b1u - MO Center= 9.9D-31, -5.4D-30, 3.9D-13, r^2= 4.9D+01 + 15 0.504130 1 N py 47 -0.504130 2 N py + 18 0.464724 1 N py 50 -0.464724 2 N py + 21 0.108213 1 N py 53 -0.108213 2 N py + 6 0.048545 1 N d -1 38 0.048545 2 N d -1 + + Vector 10 Occ=0.000000D+00 E= 1.961630D-02 Symmetry=b1u + MO Center= 1.7D-21, 1.6D-21, -1.1D-11, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 75.679000 1 N s 33 -75.679000 2 N s - 13 15.996800 1 N s 45 -15.996800 2 N s - 4 -10.703422 1 N pz 36 -10.703422 2 N pz - 22 -5.339872 1 N pz 54 -5.339872 2 N pz - 7 0.466306 1 N d 0 39 -0.466306 2 N d 0 - - Vector 11 Occ=0.000000D+00 E= 5.156219D-02 Symmetry=ag - MO Center= -6.7D-30, 1.5D-29, -7.4D-17, r^2= 1.1D+01 + 1 75.454566 1 N s 33 -75.454566 2 N s + 13 15.799973 1 N s 45 -15.799973 2 N s + 4 -10.676701 1 N pz 36 -10.676701 2 N pz + 22 -5.281651 1 N pz 54 -5.281651 2 N pz + 7 0.462802 1 N d 0 39 -0.462802 2 N d 0 + + Vector 11 Occ=0.000000D+00 E= 5.156598D-02 Symmetry=ag + MO Center= -6.6D-21, -7.7D-21, 5.7D-13, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.525440 1 N s 33 0.525440 2 N s - 12 -0.240577 1 N s 44 -0.240577 2 N s - 4 -0.235268 1 N pz 36 0.235268 2 N pz - 22 -0.139544 1 N pz 54 0.139544 2 N pz - 11 -0.097167 1 N s 43 -0.097167 2 N s - - Vector 12 Occ=0.000000D+00 E= 7.897794D-02 Symmetry=b3u - MO Center= -9.2D-19, 1.2D-31, 5.9D-17, r^2= 1.6D+01 + 1 0.526579 1 N s 33 0.526579 2 N s + 12 -0.241503 1 N s 44 -0.241503 2 N s + 4 -0.219126 1 N pz 36 0.219126 2 N pz + 22 -0.141120 1 N pz 54 0.141120 2 N pz + 11 -0.097210 1 N s 43 -0.097210 2 N s + + Vector 12 Occ=0.000000D+00 E= 7.912756D-02 Symmetry=b3u + MO Center= -7.1D-12, -2.6D-21, 3.4D-17, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.433301 1 N px 34 0.433301 2 N px - 20 0.105024 1 N px 52 0.105024 2 N px - 14 -0.098285 1 N px 46 -0.098285 2 N px - 17 -0.039219 1 N px 49 -0.039219 2 N px - - Vector 13 Occ=0.000000D+00 E= 7.897794D-02 Symmetry=b2u - MO Center= -6.3D-32, -1.6D-18, -3.6D-17, r^2= 1.6D+01 + 2 0.431087 1 N px 34 0.431087 2 N px + 20 0.108199 1 N px 52 0.108199 2 N px + 14 -0.098685 1 N px 46 -0.098685 2 N px + 17 -0.039731 1 N px 49 -0.039731 2 N px + + Vector 13 Occ=0.000000D+00 E= 7.912756D-02 Symmetry=b2u + MO Center= -2.6D-21, -6.8D-12, -3.1D-17, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.433301 1 N py 35 0.433301 2 N py - 21 0.105024 1 N py 53 0.105024 2 N py - 15 -0.098285 1 N py 47 -0.098285 2 N py - 18 -0.039219 1 N py 50 -0.039219 2 N py - - Vector 14 Occ=0.000000D+00 E= 8.937387D-02 Symmetry=ag - MO Center= -1.1D-30, 2.4D-31, 4.7D-14, r^2= 3.0D+01 + 3 0.431087 1 N py 35 0.431087 2 N py + 21 0.108199 1 N py 53 0.108199 2 N py + 15 -0.098685 1 N py 47 -0.098685 2 N py + 18 -0.039731 1 N py 50 -0.039731 2 N py + + Vector 14 Occ=0.000000D+00 E= 8.797430D-02 Symmetry=ag + MO Center= 7.6D-21, 7.6D-21, -5.1D-11, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.926599 1 N pz 36 -2.926599 2 N pz - 22 -0.455003 1 N pz 54 0.455003 2 N pz - 1 0.345768 1 N s 33 0.345768 2 N s - 13 0.200482 1 N s 45 0.200482 2 N s - 12 -0.198214 1 N s 44 -0.198214 2 N s - - Vector 15 Occ=0.000000D+00 E= 9.479824D-02 Symmetry=b1u - MO Center= -2.2D-16, -7.0D-17, -7.0D-14, r^2= 1.2D+01 + 4 2.948126 1 N pz 36 -2.948126 2 N pz + 22 -0.522545 1 N pz 54 0.522545 2 N pz + 1 0.360156 1 N s 33 0.360156 2 N s + 12 -0.207791 1 N s 44 -0.207791 2 N s + 13 0.178606 1 N s 45 0.178606 2 N s + + Vector 15 Occ=0.000000D+00 E= 9.487478D-02 Symmetry=b1u + MO Center= 5.8D-21, 5.7D-21, 4.5D-11, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 23.407891 1 N s 33 -23.407891 2 N s - 4 -3.117296 1 N pz 36 -3.117296 2 N pz - 12 -0.708041 1 N s 44 0.708041 2 N s - 19 0.298389 1 N pz 51 0.298389 2 N pz - 13 -0.192555 1 N s 45 0.192555 2 N s - - Vector 16 Occ=0.000000D+00 E= 1.237092D-01 Symmetry=b3g - MO Center= -2.5D-32, 6.5D-17, -2.2D-15, r^2= 3.0D+01 + 1 23.618791 1 N s 33 -23.618791 2 N s + 4 -3.141063 1 N pz 36 -3.141063 2 N pz + 12 -0.686147 1 N s 44 0.686147 2 N s + 19 0.282523 1 N pz 51 0.282523 2 N pz + 11 -0.092982 1 N s 43 0.092982 2 N s + + Vector 16 Occ=0.000000D+00 E= 1.240739D-01 Symmetry=b2g + MO Center= -1.9D-13, -4.9D-22, 7.3D-16, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 4.362937 1 N py 35 -4.362937 2 N py - 21 -2.517973 1 N py 53 2.517973 2 N py - 6 0.597274 1 N d -1 38 0.597274 2 N d -1 - 29 -0.069527 1 N d -1 61 -0.069527 2 N d -1 - 15 -0.066879 1 N py 47 0.066879 2 N py - - Vector 17 Occ=0.000000D+00 E= 1.237092D-01 Symmetry=b2g - MO Center= 2.6D-16, -6.2D-33, 2.1D-16, r^2= 3.0D+01 + 2 4.312424 1 N px 34 -4.312424 2 N px + 20 -2.372718 1 N px 52 2.372718 2 N px + 8 -0.565724 1 N d 1 40 -0.565724 2 N d 1 + 14 -0.068545 1 N px 46 0.068545 2 N px + 17 -0.065601 1 N px 49 0.065601 2 N px + + Vector 17 Occ=0.000000D+00 E= 1.240739D-01 Symmetry=b3g + MO Center= -5.0D-22, -2.0D-13, 3.1D-16, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.362937 1 N px 34 -4.362937 2 N px - 20 -2.517973 1 N px 52 2.517973 2 N px - 8 -0.597274 1 N d 1 40 -0.597274 2 N d 1 - 31 0.069527 1 N d 1 63 0.069527 2 N d 1 - 14 -0.066879 1 N px 46 0.066879 2 N px - - Vector 18 Occ=0.000000D+00 E= 1.619408D-01 Symmetry=ag - MO Center= -2.7D-29, -7.4D-30, 8.3D-14, r^2= 1.8D+01 + 3 4.312424 1 N py 35 -4.312424 2 N py + 21 -2.372718 1 N py 53 2.372718 2 N py + 6 0.565724 1 N d -1 38 0.565724 2 N d -1 + 15 -0.068545 1 N py 47 0.068545 2 N py + 18 -0.065601 1 N py 50 0.065601 2 N py + + Vector 18 Occ=0.000000D+00 E= 1.620963D-01 Symmetry=ag + MO Center= 1.8D-11, 3.3D-11, -2.5D-09, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 3.121185 1 N pz 54 -3.121185 2 N pz - 13 1.933200 1 N s 45 1.933200 2 N s - 1 -1.254980 1 N s 33 -1.254980 2 N s - 7 -0.757390 1 N d 0 39 -0.757390 2 N d 0 - 4 -0.207568 1 N pz 36 0.207568 2 N pz - - Vector 19 Occ=0.000000D+00 E= 1.705735D-01 Symmetry=b3u - MO Center= -5.0D-18, 4.4D-31, -9.7D-16, r^2= 1.7D+01 + 22 3.129178 1 N pz 54 -3.129178 2 N pz + 13 1.919387 1 N s 45 1.919387 2 N s + 1 -1.243439 1 N s 33 -1.243439 2 N s + 7 -0.746262 1 N d 0 39 -0.746262 2 N d 0 + 4 -0.208178 1 N pz 36 0.208178 2 N pz + + Vector 19 Occ=0.000000D+00 E= 1.711047D-01 Symmetry=b3u + MO Center= -2.8D-11, -1.1D-21, 3.9D-16, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.852047 1 N px 52 0.852047 2 N px - 2 -0.616686 1 N px 34 -0.616686 2 N px - 8 -0.189225 1 N d 1 40 0.189225 2 N d 1 - 14 -0.152743 1 N px 46 -0.152743 2 N px - 17 -0.126575 1 N px 49 -0.126575 2 N px - - Vector 20 Occ=0.000000D+00 E= 1.705735D-01 Symmetry=b2u - MO Center= 7.5D-32, -8.2D-18, -1.9D-16, r^2= 1.7D+01 + 20 0.851120 1 N px 52 0.851120 2 N px + 2 -0.617923 1 N px 34 -0.617923 2 N px + 8 -0.187027 1 N d 1 40 0.187027 2 N d 1 + 14 -0.152654 1 N px 46 -0.152654 2 N px + 17 -0.126356 1 N px 49 -0.126356 2 N px + + Vector 20 Occ=0.000000D+00 E= 1.711047D-01 Symmetry=b2u + MO Center= -1.1D-21, -4.3D-11, -1.2D-15, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.852047 1 N py 53 0.852047 2 N py - 3 -0.616686 1 N py 35 -0.616686 2 N py - 6 0.189225 1 N d -1 38 -0.189225 2 N d -1 - 15 -0.152743 1 N py 47 -0.152743 2 N py - 18 -0.126575 1 N py 50 -0.126575 2 N py - - Vector 21 Occ=0.000000D+00 E= 1.804271D-01 Symmetry=ag - MO Center= -2.6D-17, -7.9D-17, 1.4D-14, r^2= 1.1D+01 + 21 0.851120 1 N py 53 0.851120 2 N py + 3 -0.617923 1 N py 35 -0.617923 2 N py + 6 0.187027 1 N d -1 38 -0.187027 2 N d -1 + 15 -0.152654 1 N py 47 -0.152654 2 N py + 18 -0.126356 1 N py 50 -0.126356 2 N py + + Vector 21 Occ=0.000000D+00 E= 1.800789D-01 Symmetry=ag + MO Center= -4.0D-12, -3.9D-12, 7.6D-10, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.713116 1 N pz 36 -1.713116 2 N pz - 22 -1.172131 1 N pz 54 1.172131 2 N pz - 13 0.561966 1 N s 45 0.561966 2 N s - 12 -0.383356 1 N s 44 -0.383356 2 N s - 7 -0.190980 1 N d 0 39 -0.190980 2 N d 0 - - Vector 22 Occ=0.000000D+00 E= 1.902645D-01 Symmetry=b1g - MO Center= -1.2D-15, -1.8D-15, 7.3D-15, r^2= 6.3D+00 + 4 1.682004 1 N pz 36 -1.682004 2 N pz + 22 -1.099052 1 N pz 54 1.099052 2 N pz + 13 0.606027 1 N s 45 0.606027 2 N s + 12 -0.381421 1 N s 44 -0.381421 2 N s + 1 -0.216769 1 N s 33 -0.216769 2 N s + + Vector 22 Occ=0.000000D+00 E= 1.902583D-01 Symmetry=b1g + MO Center= 4.1D-11, 3.9D-11, -8.8D-10, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.503896 1 N d -2 37 0.503896 2 N d -2 + 5 0.503902 1 N d -2 37 0.503902 2 N d -2 23 0.031907 1 N d -2 55 0.031907 2 N d -2 - - Vector 23 Occ=0.000000D+00 E= 1.902651D-01 Symmetry=ag - MO Center= -1.0D-15, -1.3D-15, -1.3D-14, r^2= 6.3D+00 + + Vector 23 Occ=0.000000D+00 E= 1.902592D-01 Symmetry=ag + MO Center= 2.5D-11, 2.2D-11, 1.3D-09, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.503896 1 N d 2 41 0.503896 2 N d 2 - 27 0.031906 1 N d 2 59 0.031906 2 N d 2 - - Vector 24 Occ=0.000000D+00 E= 1.964801D-01 Symmetry=b2g - MO Center= -7.3D-17, -6.5D-28, -2.9D-15, r^2= 1.8D+01 + 9 0.503901 1 N d 2 41 0.503901 2 N d 2 + 27 0.031907 1 N d 2 59 0.031907 2 N d 2 + + Vector 24 Occ=0.000000D+00 E= 1.972747D-01 Symmetry=b3g + MO Center= 5.5D-18, -1.5D-12, 5.3D-15, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 7.923018 1 N px 52 -7.923018 2 N px - 2 -3.411371 1 N px 34 3.411371 2 N px - 8 1.443145 1 N d 1 40 1.443145 2 N d 1 - 17 -0.231045 1 N px 49 0.231045 2 N px - 31 -0.203688 1 N d 1 63 -0.203688 2 N d 1 - - Vector 25 Occ=0.000000D+00 E= 1.964801D-01 Symmetry=b3g - MO Center= 8.3D-28, -3.7D-17, 6.1D-15, r^2= 1.8D+01 + 21 7.929322 1 N py 53 -7.929322 2 N py + 3 -3.461970 1 N py 35 3.461970 2 N py + 6 -1.443323 1 N d -1 38 -1.443323 2 N d -1 + 18 -0.230490 1 N py 50 0.230490 2 N py + 29 0.203585 1 N d -1 61 0.203585 2 N d -1 + + Vector 25 Occ=0.000000D+00 E= 1.972747D-01 Symmetry=b2g + MO Center= -1.4D-12, 5.7D-18, -1.8D-15, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 7.923018 1 N py 53 -7.923018 2 N py - 3 -3.411371 1 N py 35 3.411371 2 N py - 6 -1.443145 1 N d -1 38 -1.443145 2 N d -1 - 18 -0.231045 1 N py 50 0.231045 2 N py - 29 0.203688 1 N d -1 61 0.203688 2 N d -1 - - Vector 26 Occ=0.000000D+00 E= 2.429887D-01 Symmetry=b1u - MO Center= -1.8D-29, -1.0D-28, 5.0D-13, r^2= 2.0D+01 + 20 7.929322 1 N px 52 -7.929322 2 N px + 2 -3.461970 1 N px 34 3.461970 2 N px + 8 1.443323 1 N d 1 40 1.443323 2 N d 1 + 17 -0.230490 1 N px 49 0.230490 2 N px + 31 -0.203585 1 N d 1 63 -0.203585 2 N d 1 + + Vector 26 Occ=0.000000D+00 E= 2.418529D-01 Symmetry=b1u + MO Center= -3.7D-20, -3.0D-20, 3.1D-09, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 60.118954 1 N s 33 -60.118954 2 N s - 13 22.729643 1 N s 45 -22.729643 2 N s - 22 -7.852392 1 N pz 54 -7.852392 2 N pz - 4 -7.376949 1 N pz 36 -7.376949 2 N pz - 12 1.830392 1 N s 44 -1.830392 2 N s - - Vector 27 Occ=0.000000D+00 E= 2.987694D-01 Symmetry=b1u - MO Center= -2.8D-15, -5.4D-15, -1.9D-12, r^2= 9.7D+00 + 1 60.529442 1 N s 33 -60.529442 2 N s + 13 23.100417 1 N s 45 -23.100417 2 N s + 22 -7.959496 1 N pz 54 -7.959496 2 N pz + 4 -7.428765 1 N pz 36 -7.428765 2 N pz + 12 1.840657 1 N s 44 -1.840657 2 N s + + Vector 27 Occ=0.000000D+00 E= 2.991483D-01 Symmetry=b1u + MO Center= -2.2D-13, -4.1D-13, -1.4D-09, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 15.952962 1 N s 33 -15.952962 2 N s - 13 -6.935681 1 N s 45 6.935681 2 N s - 4 -2.170183 1 N pz 36 -2.170183 2 N pz - 12 -2.151103 1 N s 44 2.151103 2 N s - 19 1.804843 1 N pz 51 1.804843 2 N pz - - Vector 28 Occ=0.000000D+00 E= 3.003956D-01 Symmetry=au - MO Center= -4.5D-16, -4.5D-16, -1.0D-15, r^2= 8.6D+00 + 1 16.383508 1 N s 33 -16.383508 2 N s + 13 -6.429290 1 N s 45 6.429290 2 N s + 4 -2.220617 1 N pz 36 -2.220617 2 N pz + 12 -2.120147 1 N s 44 2.120147 2 N s + 19 1.781487 1 N pz 51 1.781487 2 N pz + + Vector 28 Occ=0.000000D+00 E= 3.003619D-01 Symmetry=au + MO Center= 2.6D-13, 2.9D-13, 8.9D-10, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.870519 1 N d -2 37 -1.870519 2 N d -2 - 28 -0.073422 1 N d -2 60 0.073422 2 N d -2 - - Vector 29 Occ=0.000000D+00 E= 3.004006D-01 Symmetry=b1u - MO Center= 1.2D-16, 1.0D-16, 1.4D-14, r^2= 8.6D+00 + 5 1.870564 1 N d -2 37 -1.870564 2 N d -2 + 28 -0.073478 1 N d -2 60 0.073478 2 N d -2 + + Vector 29 Occ=0.000000D+00 E= 3.003672D-01 Symmetry=b1u + MO Center= 1.4D-11, 1.7D-11, -1.2D-09, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.870512 1 N d 2 41 -1.870512 2 N d 2 - 32 -0.073413 1 N d 2 64 0.073413 2 N d 2 - - Vector 30 Occ=0.000000D+00 E= 3.038733D-01 Symmetry=b2u - MO Center= 8.5D-16, 1.5D-15, -7.9D-16, r^2= 8.1D+00 + 9 1.870557 1 N d 2 41 -1.870557 2 N d 2 + 32 -0.073469 1 N d 2 64 0.073469 2 N d 2 + + Vector 30 Occ=0.000000D+00 E= 3.039314D-01 Symmetry=b2u + MO Center= -3.3D-11, -7.2D-12, 2.4D-15, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.338750 1 N d -1 38 -1.338750 2 N d -1 - 21 0.193910 1 N py 53 0.193910 2 N py - 18 0.188609 1 N py 50 0.188609 2 N py - 3 -0.085757 1 N py 35 -0.085757 2 N py - 15 0.071320 1 N py 47 0.071320 2 N py - - Vector 31 Occ=0.000000D+00 E= 3.038733D-01 Symmetry=b3u - MO Center= 8.8D-16, 1.4D-15, 7.4D-16, r^2= 8.1D+00 + 6 1.338944 1 N d -1 38 -1.338944 2 N d -1 + 21 0.194996 1 N py 53 0.194996 2 N py + 18 0.188603 1 N py 50 0.188603 2 N py + 3 -0.086911 1 N py 35 -0.086911 2 N py + 15 0.071093 1 N py 47 0.071093 2 N py + + Vector 31 Occ=0.000000D+00 E= 3.039314D-01 Symmetry=b3u + MO Center= -9.9D-12, -3.1D-11, 9.3D-16, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.338750 1 N d 1 40 -1.338750 2 N d 1 - 20 -0.193910 1 N px 52 -0.193910 2 N px - 17 -0.188609 1 N px 49 -0.188609 2 N px - 2 0.085757 1 N px 34 0.085757 2 N px - 14 -0.071320 1 N px 46 -0.071320 2 N px - - Vector 32 Occ=0.000000D+00 E= 3.996770D-01 Symmetry=b1u - MO Center= -2.3D-15, -5.5D-15, -1.2D-11, r^2= 1.6D+01 + 8 1.338944 1 N d 1 40 -1.338944 2 N d 1 + 20 -0.194996 1 N px 52 -0.194996 2 N px + 17 -0.188603 1 N px 49 -0.188603 2 N px + 2 0.086911 1 N px 34 0.086911 2 N px + 14 -0.071093 1 N px 46 -0.071093 2 N px + + Vector 32 Occ=0.000000D+00 E= 4.004662D-01 Symmetry=b1u + MO Center= -2.5D-12, -2.8D-12, 1.6D-07, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 77.335815 1 N s 45 -77.335815 2 N s - 1 69.940911 1 N s 33 -69.940911 2 N s - 22 -22.062003 1 N pz 54 -22.062003 2 N pz - 4 -8.315898 1 N pz 36 -8.315898 2 N pz - 7 2.199714 1 N d 0 39 -2.199714 2 N d 0 - - Vector 33 Occ=0.000000D+00 E= 4.009076D-01 Symmetry=ag - MO Center= 1.4D-17, 2.3D-17, 1.2D-11, r^2= 1.1D+01 + 13 77.046678 1 N s 45 -77.046678 2 N s + 1 69.533699 1 N s 33 -69.533699 2 N s + 22 -21.977257 1 N pz 54 -21.977257 2 N pz + 4 -8.267320 1 N pz 36 -8.267320 2 N pz + 7 2.186440 1 N d 0 39 -2.186440 2 N d 0 + + Vector 33 Occ=0.000000D+00 E= 4.015449D-01 Symmetry=ag + MO Center= -6.8D-20, -4.0D-20, -1.6D-07, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 6.075945 1 N pz 54 -6.075945 2 N pz - 7 -2.209402 1 N d 0 39 -2.209402 2 N d 0 - 12 1.823158 1 N s 44 1.823158 2 N s - 13 0.915892 1 N s 45 0.915892 2 N s - 1 -0.854915 1 N s 33 -0.854915 2 N s - - Vector 34 Occ=0.000000D+00 E= 4.097758D-01 Symmetry=b2g - MO Center= 1.4D-15, 2.1D-16, 1.6D-15, r^2= 1.0D+01 + 22 6.078532 1 N pz 54 -6.078535 2 N pz + 7 -2.209862 1 N d 0 39 -2.209862 2 N d 0 + 12 1.822102 1 N s 44 1.822101 2 N s + 13 0.920122 1 N s 45 0.920115 2 N s + 1 -0.856558 1 N s 33 -0.856565 2 N s + + Vector 34 Occ=0.000000D+00 E= 4.096335D-01 Symmetry=b2g + MO Center= -2.2D-12, -1.4D-13, 1.6D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 11.557171 1 N px 52 -11.557171 2 N px - 8 3.319065 1 N d 1 40 3.319065 2 N d 1 - 2 -1.881763 1 N px 34 1.881763 2 N px - 17 0.397323 1 N px 49 -0.397323 2 N px - 14 0.241180 1 N px 46 -0.241180 2 N px - - Vector 35 Occ=0.000000D+00 E= 4.097758D-01 Symmetry=b3g - MO Center= 3.0D-16, 1.1D-14, 2.5D-14, r^2= 1.0D+01 + 20 11.582706 1 N px 52 -11.582706 2 N px + 8 3.324483 1 N d 1 40 3.324483 2 N d 1 + 2 -1.903528 1 N px 34 1.903528 2 N px + 17 0.396887 1 N px 49 -0.396887 2 N px + 14 0.240961 1 N px 46 -0.240961 2 N px + + Vector 35 Occ=0.000000D+00 E= 4.096335D-01 Symmetry=b3g + MO Center= -1.1D-13, -5.4D-12, -7.9D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 11.557171 1 N py 53 -11.557171 2 N py - 6 -3.319065 1 N d -1 38 -3.319065 2 N d -1 - 3 -1.881763 1 N py 35 1.881763 2 N py - 18 0.397323 1 N py 50 -0.397323 2 N py - 15 0.241180 1 N py 47 -0.241180 2 N py - - Vector 36 Occ=0.000000D+00 E= 5.687777D-01 Symmetry=b1g - MO Center= 5.1D-15, 5.2D-15, -4.1D-14, r^2= 3.8D+00 + 21 11.582706 1 N py 53 -11.582706 2 N py + 6 -3.324483 1 N d -1 38 -3.324483 2 N d -1 + 3 -1.903528 1 N py 35 1.903528 2 N py + 18 0.396887 1 N py 50 -0.396887 2 N py + 15 0.240961 1 N py 47 -0.240961 2 N py + + Vector 36 Occ=0.000000D+00 E= 5.687729D-01 Symmetry=b1g + MO Center= 1.9D-11, 1.8D-11, -2.6D-10, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.689420 1 N d -2 60 0.689420 2 N d -2 - 5 -0.435419 1 N d -2 37 -0.435419 2 N d -2 - 23 0.034855 1 N d -2 55 0.034855 2 N d -2 - - Vector 37 Occ=0.000000D+00 E= 5.687781D-01 Symmetry=ag - MO Center= 3.6D-15, 2.3D-15, -5.0D-14, r^2= 3.8D+00 + 28 0.689421 1 N d -2 60 0.689421 2 N d -2 + 5 -0.435412 1 N d -2 37 -0.435412 2 N d -2 + 23 0.034854 1 N d -2 55 0.034854 2 N d -2 + + Vector 37 Occ=0.000000D+00 E= 5.687735D-01 Symmetry=ag + MO Center= 1.5D-12, 4.8D-13, -7.2D-11, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.689420 1 N d 2 64 0.689420 2 N d 2 - 9 -0.435420 1 N d 2 41 -0.435420 2 N d 2 - 27 0.034855 1 N d 2 59 0.034855 2 N d 2 - - Vector 38 Occ=0.000000D+00 E= 5.851966D-01 Symmetry=ag - MO Center= -1.4D-15, -2.9D-15, -5.9D-12, r^2= 5.9D+00 + 32 0.689421 1 N d 2 64 0.689421 2 N d 2 + 9 -0.435413 1 N d 2 41 -0.435413 2 N d 2 + 27 0.034854 1 N d 2 59 0.034854 2 N d 2 + + Vector 38 Occ=0.000000D+00 E= 5.851312D-01 Symmetry=ag + MO Center= -7.6D-13, -7.6D-13, -1.0D-09, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.965851 1 N d 0 62 0.965851 2 N d 0 - 4 0.952283 1 N pz 36 -0.952283 2 N pz - 13 0.879869 1 N s 45 0.879869 2 N s - 12 -0.840567 1 N s 44 -0.840567 2 N s - 7 -0.539834 1 N d 0 39 -0.539834 2 N d 0 - - Vector 39 Occ=0.000000D+00 E= 6.033625D-01 Symmetry=b1u - MO Center= -1.9D-27, 3.8D-27, 5.8D-12, r^2= 4.7D+00 + 30 0.965658 1 N d 0 62 0.965658 2 N d 0 + 4 0.948377 1 N pz 36 -0.948377 2 N pz + 13 0.881599 1 N s 45 0.881599 2 N s + 12 -0.838883 1 N s 44 -0.838883 2 N s + 7 -0.542064 1 N d 0 39 -0.542064 2 N d 0 + + Vector 39 Occ=0.000000D+00 E= 6.036276D-01 Symmetry=b1u + MO Center= -1.7D-13, -1.7D-13, 7.7D-10, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 43.209801 1 N s 45 -43.209801 2 N s - 1 34.453093 1 N s 33 -34.453093 2 N s - 22 -11.958971 1 N pz 54 -11.958971 2 N pz - 4 -4.138149 1 N pz 36 -4.138149 2 N pz - 7 1.901769 1 N d 0 39 -1.901769 2 N d 0 - - Vector 40 Occ=0.000000D+00 E= 6.768471D-01 Symmetry=b3u - MO Center= -5.8D-15, -6.1D-15, -1.3D-15, r^2= 4.9D+00 + 13 43.293653 1 N s 45 -43.293653 2 N s + 1 34.573236 1 N s 33 -34.573236 2 N s + 22 -11.986084 1 N pz 54 -11.986084 2 N pz + 4 -4.152827 1 N pz 36 -4.152827 2 N pz + 7 1.904179 1 N d 0 39 -1.904179 2 N d 0 + + Vector 40 Occ=0.000000D+00 E= 6.769425D-01 Symmetry=b2u + MO Center= -2.1D-11, -6.0D-12, -1.2D-15, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 -0.754324 1 N d 1 63 0.754324 2 N d 1 - 17 0.720547 1 N px 49 0.720547 2 N px - 20 -0.552866 1 N px 52 -0.552866 2 N px - 8 0.477524 1 N d 1 40 -0.477524 2 N d 1 - 14 -0.245926 1 N px 46 -0.245926 2 N px - - Vector 41 Occ=0.000000D+00 E= 6.768471D-01 Symmetry=b2u - MO Center= -6.0D-15, -5.6D-15, -1.1D-16, r^2= 4.9D+00 + 29 0.754346 1 N d -1 61 -0.754346 2 N d -1 + 18 0.720521 1 N py 50 0.720521 2 N py + 21 -0.553261 1 N py 53 -0.553261 2 N py + 6 -0.477904 1 N d -1 38 0.477904 2 N d -1 + 15 -0.245858 1 N py 47 -0.245858 2 N py + + Vector 41 Occ=0.000000D+00 E= 6.769425D-01 Symmetry=b3u + MO Center= -5.7D-12, -2.2D-11, 9.5D-16, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.754324 1 N d -1 61 -0.754324 2 N d -1 - 18 0.720547 1 N py 50 0.720547 2 N py - 21 -0.552866 1 N py 53 -0.552866 2 N py - 6 -0.477524 1 N d -1 38 0.477524 2 N d -1 - 15 -0.245926 1 N py 47 -0.245926 2 N py - - Vector 42 Occ=0.000000D+00 E= 8.100225D-01 Symmetry=au - MO Center= 3.1D-15, 3.3D-15, 3.6D-14, r^2= 3.8D+00 + 31 -0.754346 1 N d 1 63 0.754346 2 N d 1 + 17 0.720521 1 N px 49 0.720521 2 N px + 20 -0.553261 1 N px 52 -0.553261 2 N px + 8 0.477904 1 N d 1 40 -0.477904 2 N d 1 + 14 -0.245858 1 N px 46 -0.245858 2 N px + + Vector 42 Occ=0.000000D+00 E= 8.100103D-01 Symmetry=au + MO Center= -1.9D-11, -2.0D-11, 2.4D-10, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.341119 1 N d -2 60 -1.341119 2 N d -2 - 5 -1.099318 1 N d -2 37 1.099318 2 N d -2 - - Vector 43 Occ=0.000000D+00 E= 8.100242D-01 Symmetry=b1u - MO Center= 1.7D-15, 4.2D-16, 5.0D-14, r^2= 3.8D+00 + 5 -1.099246 1 N d -2 37 1.099246 2 N d -2 + + Vector 43 Occ=0.000000D+00 E= 8.100121D-01 Symmetry=b1u + MO Center= -2.0D-11, -2.2D-11, -5.9D-11, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.341119 1 N d 2 64 -1.341119 2 N d 2 - 9 -1.099328 1 N d 2 41 1.099328 2 N d 2 - - Vector 44 Occ=0.000000D+00 E= 8.303710D-01 Symmetry=b1u - MO Center= -3.6D-28, -7.1D-28, -6.8D-13, r^2= 6.0D+00 + 9 -1.099257 1 N d 2 41 1.099257 2 N d 2 + + Vector 44 Occ=0.000000D+00 E= 8.310900D-01 Symmetry=b1u + MO Center= -1.4D-20, -1.0D-20, 4.3D-11, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 45.020349 1 N s 45 -45.020349 2 N s - 12 17.078010 1 N s 44 -17.078010 2 N s - 19 -11.065350 1 N pz 22 -11.111410 1 N pz - 51 -11.065350 2 N pz 54 -11.111410 2 N pz - 1 10.531583 1 N s 33 -10.531583 2 N s - - Vector 45 Occ=0.000000D+00 E= 9.103817D-01 Symmetry=b3u - MO Center= 3.8D-15, 1.4D-15, -3.1D-17, r^2= 2.7D+00 + 13 45.181883 1 N s 45 -45.181883 2 N s + 12 17.071452 1 N s 44 -17.071452 2 N s + 22 -11.158305 1 N pz 54 -11.158305 2 N pz + 19 -11.062352 1 N pz 51 -11.062352 2 N pz + 1 10.678701 1 N s 33 -10.678701 2 N s + + Vector 45 Occ=0.000000D+00 E= 9.103825D-01 Symmetry=b3u + MO Center= 4.0D-12, -4.6D-12, -1.6D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.651862 1 N px 46 0.651862 2 N px - 17 -0.632286 1 N px 49 -0.632286 2 N px - 8 0.616682 1 N d 1 40 -0.616682 2 N d 1 - 31 -0.531987 1 N d 1 63 0.531987 2 N d 1 - 20 0.230845 1 N px 52 0.230845 2 N px - - Vector 46 Occ=0.000000D+00 E= 9.103817D-01 Symmetry=b2u - MO Center= 1.2D-15, 6.0D-15, -1.4D-16, r^2= 2.7D+00 + 14 0.651871 1 N px 46 0.651871 2 N px + 17 -0.632322 1 N px 49 -0.632322 2 N px + 8 0.616632 1 N d 1 40 -0.616632 2 N d 1 + 31 -0.531951 1 N d 1 63 0.531951 2 N d 1 + 20 0.230898 1 N px 52 0.230898 2 N px + + Vector 46 Occ=0.000000D+00 E= 9.103825D-01 Symmetry=b2u + MO Center= -5.8D-12, 5.4D-12, -1.7D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -0.651862 1 N py 47 -0.651862 2 N py - 18 0.632286 1 N py 50 0.632286 2 N py - 6 0.616682 1 N d -1 38 -0.616682 2 N d -1 - 29 -0.531987 1 N d -1 61 0.531987 2 N d -1 - 21 -0.230845 1 N py 53 -0.230845 2 N py - - Vector 47 Occ=0.000000D+00 E= 1.004285D+00 Symmetry=b2g - MO Center= 1.2D-15, -1.1D-15, 1.4D-15, r^2= 5.2D+00 + 15 -0.651871 1 N py 47 -0.651871 2 N py + 18 0.632322 1 N py 50 0.632322 2 N py + 6 0.616632 1 N d -1 38 -0.616632 2 N d -1 + 29 -0.531951 1 N d -1 61 0.531951 2 N d -1 + 21 -0.230898 1 N py 53 -0.230898 2 N py + + Vector 47 Occ=0.000000D+00 E= 1.004188D+00 Symmetry=b2g + MO Center= -1.7D-11, -7.6D-12, -4.2D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 7.903926 1 N px 52 -7.903926 2 N px - 31 -2.861069 1 N d 1 63 -2.861069 2 N d 1 - 8 2.671818 1 N d 1 17 -2.667990 1 N px - 40 2.671818 2 N d 1 49 2.667990 2 N px - 2 -1.094137 1 N px 34 1.094137 2 N px - - Vector 48 Occ=0.000000D+00 E= 1.004285D+00 Symmetry=b3g - MO Center= -1.4D-15, -3.4D-16, 4.2D-15, r^2= 5.2D+00 + 20 7.905927 1 N px 52 -7.905927 2 N px + 31 -2.860464 1 N d 1 63 -2.860464 2 N d 1 + 8 2.672146 1 N d 1 17 -2.666593 1 N px + 40 2.672146 2 N d 1 49 2.666593 2 N px + 2 -1.097559 1 N px 34 1.097559 2 N px + + Vector 48 Occ=0.000000D+00 E= 1.004188D+00 Symmetry=b3g + MO Center= -7.9D-12, -1.6D-11, -4.8D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 7.903926 1 N py 53 -7.903926 2 N py - 29 2.861069 1 N d -1 61 2.861069 2 N d -1 - 6 -2.671818 1 N d -1 18 -2.667990 1 N py - 38 -2.671818 2 N d -1 50 2.667990 2 N py - 3 -1.094137 1 N py 35 1.094137 2 N py - - Vector 49 Occ=0.000000D+00 E= 1.130492D+00 Symmetry=b2g - MO Center= 3.9D-16, -1.9D-15, 1.2D-15, r^2= 2.7D+00 + 21 7.905927 1 N py 53 -7.905927 2 N py + 29 2.860464 1 N d -1 61 2.860464 2 N d -1 + 6 -2.672146 1 N d -1 18 -2.666593 1 N py + 38 -2.672146 2 N d -1 50 2.666593 2 N py + 3 -1.097559 1 N py 35 1.097559 2 N py + + Vector 49 Occ=0.000000D+00 E= 1.130476D+00 Symmetry=b2g + MO Center= 2.6D-11, 2.7D-11, 1.3D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 4.722673 1 N px 49 -4.722673 2 N px - 20 2.333245 1 N px 52 -2.333245 2 N px - 31 2.161245 1 N d 1 63 2.161245 2 N d 1 - 8 0.798067 1 N d 1 40 0.798067 2 N d 1 - 14 -0.615471 1 N px 46 0.615471 2 N px - - Vector 50 Occ=0.000000D+00 E= 1.130492D+00 Symmetry=b3g - MO Center= -1.6D-15, -4.1D-16, 5.1D-16, r^2= 2.7D+00 + 17 4.723490 1 N px 49 -4.723490 2 N px + 20 2.330567 1 N px 52 -2.330567 2 N px + 31 2.162145 1 N d 1 63 2.162145 2 N d 1 + 8 0.797113 1 N d 1 40 0.797113 2 N d 1 + 14 -0.615377 1 N px 46 0.615377 2 N px + + Vector 50 Occ=0.000000D+00 E= 1.130476D+00 Symmetry=b3g + MO Center= 2.6D-11, 2.7D-11, -9.4D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 4.722673 1 N py 50 -4.722673 2 N py - 21 2.333245 1 N py 53 -2.333245 2 N py - 29 -2.161245 1 N d -1 61 -2.161245 2 N d -1 - 6 -0.798067 1 N d -1 38 -0.798067 2 N d -1 - 15 -0.615471 1 N py 47 0.615471 2 N py - - Vector 51 Occ=0.000000D+00 E= 1.162368D+00 Symmetry=b1u - MO Center= 4.4D-18, -8.0D-18, 7.4D-13, r^2= 4.2D+00 + 18 4.723490 1 N py 50 -4.723490 2 N py + 21 2.330567 1 N py 53 -2.330567 2 N py + 29 -2.162145 1 N d -1 61 -2.162145 2 N d -1 + 6 -0.797113 1 N d -1 38 -0.797113 2 N d -1 + 15 -0.615377 1 N py 47 0.615377 2 N py + + Vector 51 Occ=0.000000D+00 E= 1.162751D+00 Symmetry=b1u + MO Center= -3.6D-14, -3.7D-14, -1.8D-10, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 47.454397 1 N s 45 -47.454397 2 N s - 1 28.032496 1 N s 33 -28.032496 2 N s - 22 -12.539409 1 N pz 54 -12.539409 2 N pz - 4 -3.311824 1 N pz 36 -3.311824 2 N pz - 19 -2.486609 1 N pz 51 -2.486609 2 N pz - - Vector 52 Occ=0.000000D+00 E= 1.169793D+00 Symmetry=ag - MO Center= 1.2D-30, -1.3D-30, -2.0D-13, r^2= 3.9D+00 + 13 47.610651 1 N s 45 -47.610651 2 N s + 1 28.125467 1 N s 33 -28.125467 2 N s + 22 -12.581441 1 N pz 54 -12.581441 2 N pz + 4 -3.322620 1 N pz 36 -3.322620 2 N pz + 19 -2.501371 1 N pz 51 -2.501371 2 N pz + + Vector 52 Occ=0.000000D+00 E= 1.169880D+00 Symmetry=ag + MO Center= -4.1D-23, -3.9D-23, 1.8D-10, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 3.426468 1 N pz 54 -3.426468 2 N pz - 12 2.969907 1 N s 44 2.969907 2 N s - 19 2.112685 1 N pz 51 -2.112685 2 N pz - 7 -1.247537 1 N d 0 39 -1.247537 2 N d 0 - 30 -1.127962 1 N d 0 62 -1.127962 2 N d 0 - - Vector 53 Occ=0.000000D+00 E= 1.759475D+00 Symmetry=ag - MO Center= 1.8D-16, 2.5D-16, 2.3D-13, r^2= 2.9D+00 + 22 3.428322 1 N pz 54 -3.428322 2 N pz + 12 2.970142 1 N s 44 2.970142 2 N s + 19 2.112895 1 N pz 51 -2.112895 2 N pz + 7 -1.248235 1 N d 0 39 -1.248235 2 N d 0 + 30 -1.128097 1 N d 0 62 -1.128097 2 N d 0 + + Vector 53 Occ=0.000000D+00 E= 1.759554D+00 Symmetry=ag + MO Center= 1.0D-14, 1.1D-14, 1.8D-11, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.102911 1 N pz 54 -2.102911 2 N pz - 11 -1.612231 1 N s 43 -1.612231 2 N s - 30 1.338845 1 N d 0 62 1.338845 2 N d 0 - 12 1.305816 1 N s 44 1.305816 2 N s - 7 -1.057272 1 N d 0 39 -1.057272 2 N d 0 - - Vector 54 Occ=0.000000D+00 E= 1.931804D+00 Symmetry=b3u - MO Center= -1.7D-16, 9.6D-18, -1.1D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 0.734956 1 N d 1 58 -0.734956 2 N d 1 - 31 -0.690260 1 N d 1 63 0.690260 2 N d 1 - 8 0.373028 1 N d 1 40 -0.373028 2 N d 1 - 17 0.190668 1 N px 49 0.190668 2 N px - 20 -0.155026 1 N px 52 -0.155026 2 N px - - Vector 55 Occ=0.000000D+00 E= 1.931804D+00 Symmetry=b2u - MO Center= 7.8D-18, -1.9D-16, -1.1D-16, r^2= 1.7D+00 + 22 2.104893 1 N pz 54 -2.104893 2 N pz + 11 -1.612243 1 N s 43 -1.612243 2 N s + 30 1.338677 1 N d 0 62 1.338677 2 N d 0 + 12 1.306531 1 N s 44 1.306531 2 N s + 7 -1.057960 1 N d 0 39 -1.057960 2 N d 0 + + Vector 54 Occ=0.000000D+00 E= 1.931816D+00 Symmetry=b2u + MO Center= -6.2D-14, 2.1D-12, 2.4D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.734956 1 N d -1 56 -0.734956 2 N d -1 - 29 -0.690260 1 N d -1 61 0.690260 2 N d -1 - 6 0.373028 1 N d -1 38 -0.373028 2 N d -1 - 18 -0.190668 1 N py 50 -0.190668 2 N py - 21 0.155026 1 N py 53 0.155026 2 N py - - Vector 56 Occ=0.000000D+00 E= 2.019504D+00 Symmetry=b1g - MO Center= -2.7D-31, -2.0D-30, -7.0D-14, r^2= 1.6D+00 + 29 -0.690280 1 N d -1 61 0.690280 2 N d -1 + 6 0.373070 1 N d -1 38 -0.373070 2 N d -1 + 18 -0.190692 1 N py 50 -0.190692 2 N py + 21 0.155085 1 N py 53 0.155085 2 N py + + Vector 55 Occ=0.000000D+00 E= 1.931816D+00 Symmetry=b3u + MO Center= 2.0D-12, -6.1D-14, 3.1D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.734956 1 N d 1 58 -0.734956 2 N d 1 + 31 -0.690280 1 N d 1 63 0.690280 2 N d 1 + 8 0.373070 1 N d 1 40 -0.373070 2 N d 1 + 17 0.190692 1 N px 49 0.190692 2 N px + 20 -0.155085 1 N px 52 -0.155085 2 N px + + Vector 56 Occ=0.000000D+00 E= 2.019503D+00 Symmetry=b1g + MO Center= -8.0D-23, -8.1D-23, 8.4D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.814929 1 N d -2 55 0.814929 2 N d -2 - 28 -0.547866 1 N d -2 60 -0.547866 2 N d -2 - 5 0.199185 1 N d -2 37 0.199185 2 N d -2 - - Vector 57 Occ=0.000000D+00 E= 2.019504D+00 Symmetry=ag - MO Center= 1.0D-30, 6.2D-31, -7.0D-14, r^2= 1.6D+00 + 28 -0.547865 1 N d -2 60 -0.547865 2 N d -2 + 5 0.199184 1 N d -2 37 0.199184 2 N d -2 + + Vector 57 Occ=0.000000D+00 E= 2.019503D+00 Symmetry=ag + MO Center= -3.3D-22, -1.3D-22, 1.4D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.814929 1 N d 2 59 0.814929 2 N d 2 - 32 -0.547866 1 N d 2 64 -0.547866 2 N d 2 - 9 0.199185 1 N d 2 41 0.199185 2 N d 2 - - Vector 58 Occ=0.000000D+00 E= 2.338964D+00 Symmetry=au - MO Center= 3.6D-17, 4.9D-17, 6.9D-14, r^2= 1.5D+00 + 32 -0.547865 1 N d 2 64 -0.547865 2 N d 2 + 9 0.199184 1 N d 2 41 0.199184 2 N d 2 + + Vector 58 Occ=0.000000D+00 E= 2.338961D+00 Symmetry=au + MO Center= 4.1D-12, 4.1D-12, -7.7D-11, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.915776 1 N d -2 55 -0.915776 2 N d -2 - 28 -0.836190 1 N d -2 60 0.836190 2 N d -2 - 5 0.476888 1 N d -2 37 -0.476888 2 N d -2 - - Vector 59 Occ=0.000000D+00 E= 2.338964D+00 Symmetry=b1u - MO Center= 1.2D-17, 5.1D-18, 6.9D-14, r^2= 1.5D+00 + 28 -0.836185 1 N d -2 60 0.836185 2 N d -2 + 5 0.476877 1 N d -2 37 -0.476877 2 N d -2 + + Vector 59 Occ=0.000000D+00 E= 2.338961D+00 Symmetry=b1u + MO Center= 2.3D-12, 2.3D-12, -1.3D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.915776 1 N d 2 59 -0.915776 2 N d 2 - 32 -0.836190 1 N d 2 64 0.836190 2 N d 2 - 9 0.476890 1 N d 2 41 -0.476890 2 N d 2 - - Vector 60 Occ=0.000000D+00 E= 2.537767D+00 Symmetry=ag - MO Center= -1.2D-28, 8.4D-29, 1.2D-13, r^2= 1.3D+00 + 32 -0.836186 1 N d 2 64 0.836186 2 N d 2 + 9 0.476878 1 N d 2 41 -0.476878 2 N d 2 + + Vector 60 Occ=0.000000D+00 E= 2.537762D+00 Symmetry=ag + MO Center= -1.5D-19, -1.5D-19, -1.9D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.046084 1 N s 43 1.046084 2 N s - 19 0.808597 1 N pz 25 -0.810882 1 N d 0 - 51 -0.808597 2 N pz 57 -0.810882 2 N d 0 - 12 -0.602189 1 N s 44 -0.602189 2 N s - 10 0.550161 1 N s 42 0.550161 2 N s - - Vector 61 Occ=0.000000D+00 E= 2.765478D+00 Symmetry=b1u - MO Center= 2.6D-14, -7.4D-15, -5.7D-13, r^2= 3.2D+00 + 11 1.046117 1 N s 43 1.046117 2 N s + 19 0.808600 1 N pz 25 -0.810877 1 N d 0 + 51 -0.808601 2 N pz 57 -0.810877 2 N d 0 + 12 -0.602216 1 N s 44 -0.602216 2 N s + 10 0.550177 1 N s 42 0.550177 2 N s + + Vector 61 Occ=0.000000D+00 E= 2.765759D+00 Symmetry=b1u + MO Center= 1.3D-19, 1.3D-19, 1.1D-09, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 32.614457 1 N s 44 -32.614457 2 N s - 13 30.711692 1 N s 45 -30.711692 2 N s - 19 -17.679769 1 N pz 51 -17.679769 2 N pz - 22 -7.305928 1 N pz 54 -7.305928 2 N pz - 1 5.196672 1 N s 33 -5.196672 2 N s - - Vector 62 Occ=0.000000D+00 E= 2.823670D+00 Symmetry=b2g - MO Center= -2.6D-14, -4.5D-17, -2.0D-15, r^2= 1.7D+00 + 12 32.613539 1 N s 44 -32.613539 2 N s + 13 30.738994 1 N s 45 -30.738994 2 N s + 19 -17.679955 1 N pz 51 -17.679955 2 N pz + 22 -7.313507 1 N pz 54 -7.313507 2 N pz + 1 5.214953 1 N s 33 -5.214953 2 N s + + Vector 62 Occ=0.000000D+00 E= 2.823658D+00 Symmetry=b2g + MO Center= 1.3D-13, -3.4D-12, -9.6D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 3.112466 1 N px 52 -3.112466 2 N px - 31 -1.373703 1 N d 1 63 -1.373703 2 N d 1 - 26 1.203776 1 N d 1 58 1.203776 2 N d 1 - 8 1.074294 1 N d 1 17 -1.078607 1 N px - 40 1.074294 2 N d 1 49 1.078607 2 N px - - Vector 63 Occ=0.000000D+00 E= 2.823670D+00 Symmetry=b3g - MO Center= -4.6D-17, 7.4D-15, -2.1D-15, r^2= 1.7D+00 + 20 3.112544 1 N px 52 -3.112544 2 N px + 31 -1.373678 1 N d 1 63 -1.373678 2 N d 1 + 26 1.203775 1 N d 1 58 1.203775 2 N d 1 + 8 1.074272 1 N d 1 17 -1.078608 1 N px + 40 1.074272 2 N d 1 49 1.078608 2 N px + + Vector 63 Occ=0.000000D+00 E= 2.823658D+00 Symmetry=b3g + MO Center= -3.4D-12, 1.8D-13, -1.6D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 3.112466 1 N py 53 -3.112466 2 N py - 29 1.373703 1 N d -1 61 1.373703 2 N d -1 - 24 -1.203776 1 N d -1 56 -1.203776 2 N d -1 - 6 -1.074294 1 N d -1 18 -1.078607 1 N py - 38 -1.074294 2 N d -1 50 1.078607 2 N py - - Vector 64 Occ=0.000000D+00 E= 3.000280D+00 Symmetry=b1u - MO Center= 1.4D-30, 2.3D-30, 4.4D-14, r^2= 1.8D+00 + 21 3.112544 1 N py 53 -3.112544 2 N py + 29 1.373678 1 N d -1 61 1.373678 2 N d -1 + 24 -1.203775 1 N d -1 56 -1.203775 2 N d -1 + 6 -1.074272 1 N d -1 18 -1.078608 1 N py + 38 -1.074272 2 N d -1 50 1.078608 2 N py + + Vector 64 Occ=0.000000D+00 E= 3.000383D+00 Symmetry=b1u + MO Center= -3.6D-28, -7.7D-28, 8.1D-10, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 25.247955 1 N s 45 -25.247955 2 N s - 1 13.185716 1 N s 33 -13.185716 2 N s - 12 8.560302 1 N s 44 -8.560302 2 N s - 22 -6.511253 1 N pz 54 -6.511253 2 N pz - 19 -5.156745 1 N pz 51 -5.156745 2 N pz - + 13 25.294430 1 N s 45 -25.294430 2 N s + 1 13.205625 1 N s 33 -13.205625 2 N s + 12 8.585339 1 N s 44 -8.585339 2 N s + 22 -6.523157 1 N pz 54 -6.523157 2 N pz + 19 -5.170882 1 N pz 51 -5.170882 2 N pz + center of mass -------------- @@ -1099,44 +1089,32 @@ File balance: exchanges= 4 moved= 0 time= 0.0 30.116955926815 0.000000000000 0.000000000000 0.000000000000 30.116955926815 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.631631 -3.815815 -3.815815 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 + + 2 2 0 0 -7.631629 -3.815814 -3.815814 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -7.631631 -3.815815 -3.815815 0.000000 + 2 0 2 0 -7.631629 -3.815814 -3.815814 0.000000 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -8.791172 -11.923174 -11.923174 15.055177 - - ------------------------------------------------------------- -EAF file 0: "./n2_ncap.aoints.0" size=524288 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 1 6 0 0 0 - data(b): 5.24e+05 3.15e+06 0.00e+00 0.00e+00 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- + 2 0 0 2 -8.791168 -11.923172 -11.923172 15.055177 - Parallel integral file used 12 records with 0 large values + Parallel integral file used 13 records with 0 large values NWChem TDDFT Module ------------------- - - + + General Information ------------------- No. of orbitals : 128 @@ -1151,14 +1129,14 @@ rate(mb/s): 0.00e+00 0.00e+00 Use of symmetry is : off Symmetry adaption is : on Schwarz screening : 0.10D-08 - + XC Information -------------- NCAP Method XC Functional NCAP GGA Exchange Functional 1.00 Perdew 1981 Correlation Functional 1.00 local Perdew 1986 Correlation Functional 1.00 non-local - + TDDFT Information ----------------- Calculation type : TDDFT @@ -1174,35 +1152,35 @@ rate(mb/s): 0.00e+00 0.00e+00 Symmetry restriction : off Algorithm : Optimal Davidson threshold : 0.10D-03 - + Memory Information ------------------ - Available GA space size is 209711104 doubles + Available GA space size is 157282304 doubles Available MA space size is 52426516 doubles Length of a trial vector is 399 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 11691874 doubles Estimated peak MA usage is 159000 doubles - + 15 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) -------------------------------------------------------- 1 1 7 8 b2g -0.378 -0.070 8.371 2 1 7 9 b3g -0.378 -0.070 8.371 - 3 1 6 8 b1u -0.428 -0.070 9.727 - 4 1 5 8 au -0.428 -0.070 9.727 - 5 1 6 9 au -0.428 -0.070 9.727 - 6 1 5 9 b1u -0.428 -0.070 9.727 - 7 1 7 10 b1u -0.378 0.020 10.823 + 3 1 6 8 au -0.428 -0.070 9.727 + 4 1 5 8 b1u -0.428 -0.070 9.727 + 5 1 6 9 b1u -0.428 -0.070 9.727 + 6 1 5 9 au -0.428 -0.070 9.727 + 7 1 7 10 b1u -0.378 0.020 10.811 8 1 4 8 b3u -0.499 -0.070 11.677 9 1 4 9 b2u -0.499 -0.070 11.677 10 1 7 11 ag -0.378 0.052 11.680 - 11 1 6 10 b2g -0.428 0.020 12.179 - 12 1 5 10 b3g -0.428 0.020 12.179 - 13 1 7 12 b3u -0.378 0.079 12.426 - 14 1 7 13 b2u -0.378 0.079 12.426 - 15 1 7 14 ag -0.378 0.089 12.709 + 11 1 6 10 b3g -0.428 0.020 12.167 + 12 1 5 10 b2g -0.428 0.020 12.167 + 13 1 7 12 b3u -0.378 0.079 12.430 + 14 1 7 13 b2u -0.378 0.079 12.430 + 15 1 7 14 ag -0.378 0.088 12.671 -------------------------------------------------------- Entering Davidson iterations @@ -1210,390 +1188,259 @@ rate(mb/s): 0.00e+00 0.00e+00 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 15 1 0.69E+00 0.10+100 4.4 - 2 29 1 0.74E-01 0.19E+00 4.2 - 3 57 1 0.65E-01 0.29E-01 8.0 - 4 85 1 0.14E-01 0.43E-02 8.1 - 5 113 1 0.73E-02 0.94E-04 8.1 - 6 141 5 0.21E-02 0.23E-04 8.0 - 7 161 14 0.64E-03 0.14E-05 5.8 - 8 163 14 0.22E-03 0.53E-07 0.9 - 9 165 15 0.10E-03 0.62E-08 0.9 + 1 15 1 0.69E+00 0.10+100 4.1 + 2 29 1 0.73E-01 0.19E+00 4.4 + 3 57 1 0.58E-01 0.32E-01 7.7 + 4 85 1 0.13E-01 0.33E-02 7.6 + 5 113 1 0.52E-02 0.75E-04 7.7 + 6 141 5 0.17E-02 0.12E-04 7.6 + 7 161 9 0.53E-03 0.67E-06 5.6 + 8 173 14 0.17E-03 0.37E-07 3.5 + 9 175 15 0.79E-04 0.35E-08 1.1 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state ag -109.570921437771 a.u. - + + Ground state ag -109.570924062248 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet b3g 0.336044666 a.u. 9.1442 eV + Root 1 singlet b3g 0.336040910 a.u. 9.1441 eV ---------------------------------------------------------------------------- Transition Moments X 0.00000 Y -0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 - Transition Moments YY -0.00000 YZ -1.47201 ZZ -0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ -0.14106 + Transition Moments YY -0.00000 YZ 1.46530 ZZ -0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000004379 - Magnetic Dipole 0.0000070976 - Total Oscillator Strength 0.0000075355 - - sigma_e = 1.2681 Angstrom - sigma_h = 1.1403 Angstrom - |d_h->e| = 0.0000 Angstrom - d_exc = 1.7174 Angstrom - d_CD1 = 0.1279 Angstrom - d_CD2 = -1.2042 Angstrom - d_CD3 = 1.7174 Angstrom - Pearson C.C. = -0.0142 - - Occ. 7 ag --- Virt. 9 b3g 0.99800 X + Magnetic Dipole 0.0000070971 + Total Oscillator Strength 0.0000075350 + + Occ. 7 ag --- Virt. 8 b2g 0.09563 X + Occ. 7 ag --- Virt. 9 b3g -0.99340 X ---------------------------------------------------------------------------- - Root 2 singlet b2g 0.336044667 a.u. 9.1442 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.00000 Z 0.00000 - Transition Moments XX -0.00000 XY 0.00000 XZ 1.47200 - Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000004379 - Magnetic Dipole 0.0000070976 - Total Oscillator Strength 0.0000075354 - - sigma_e = 1.2681 Angstrom - sigma_h = 1.1403 Angstrom - |d_h->e| = 0.0000 Angstrom - d_exc = 1.7174 Angstrom - d_CD1 = 0.1279 Angstrom - d_CD2 = -1.2042 Angstrom - d_CD3 = 1.7174 Angstrom - Pearson C.C. = -0.0142 - - Occ. 7 ag --- Virt. 8 b2g -0.99800 X - ---------------------------------------------------------------------------- - Root 3 singlet au 0.357474793 a.u. 9.7274 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 - Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000000000 - Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0000000000 - - sigma_e = 1.1904 Angstrom - sigma_h = 0.9406 Angstrom - |d_h->e| = 0.0000 Angstrom - d_exc = 1.5172 Angstrom - d_CD1 = 0.2498 Angstrom - d_CD2 = -1.0655 Angstrom - d_CD3 = 1.5172 Angstrom - Pearson C.C. = -0.0000 - - Occ. 5 b2u --- Virt. 8 b2g -0.70711 X - Occ. 6 b3u --- Virt. 9 b3g 0.70711 X - ---------------------------------------------------------------------------- - Root 4 singlet au 0.370677576 a.u. 10.0867 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000000000 - Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0000000000 - - sigma_e = 1.2344 Angstrom - sigma_h = 0.9408 Angstrom - |d_h->e| = 0.0000 Angstrom - d_exc = 1.5538 Angstrom - d_CD1 = 0.2936 Angstrom - d_CD2 = -1.0876 Angstrom - d_CD3 = 1.5538 Angstrom - Pearson C.C. = -0.0024 - - Occ. 5 b2u --- Virt. 8 b2g -0.70696 X - Occ. 6 b3u --- Virt. 9 b3g -0.70696 X - ---------------------------------------------------------------------------- - Root 5 singlet b1u 0.370677716 a.u. 10.0867 eV + Root 2 singlet b2g 0.336040911 a.u. 9.1441 eV ---------------------------------------------------------------------------- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -1.46530 + Transition Moments YY 0.00000 YZ -0.14106 ZZ 0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000004379 + Magnetic Dipole 0.0000070971 + Total Oscillator Strength 0.0000075350 + + Occ. 7 ag --- Virt. 8 b2g 0.99340 X + Occ. 7 ag --- Virt. 9 b3g 0.09563 X + ---------------------------------------------------------------------------- + Root 3 singlet au 0.357474542 a.u. 9.7274 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.00000 Z 0.00000 Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0000000000 - - sigma_e = 1.2344 Angstrom - sigma_h = 0.9408 Angstrom - |d_h->e| = 0.0000 Angstrom - d_exc = 1.5538 Angstrom - d_CD1 = 0.2936 Angstrom - d_CD2 = -1.0876 Angstrom - d_CD3 = 1.5538 Angstrom - Pearson C.C. = -0.0024 - - Occ. 5 b2u --- Virt. 9 b3g 0.70696 X - Occ. 6 b3u --- Virt. 8 b2g -0.70696 X + + Occ. 5 b3u --- Virt. 9 b3g 0.70711 X + Occ. 6 b2u --- Virt. 8 b2g -0.70711 X ---------------------------------------------------------------------------- - Root 6 singlet b1u 0.389898926 a.u. 10.6097 eV + Root 4 singlet au 0.370678978 a.u. 10.0867 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z -0.13277 - Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0045821854 - Electric Quadrupole 0.0000000000 - Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0045821854 - - sigma_e = 6.8798 Angstrom - sigma_h = 1.1612 Angstrom - |d_h->e| = 0.0000 Angstrom - d_exc = 6.9860 Angstrom - d_CD1 = 5.7186 Angstrom - d_CD2 = -4.0205 Angstrom - d_CD3 = 6.9860 Angstrom - Pearson C.C. = -0.0078 - - Occ. 7 ag --- Virt. 10 b1u -0.99666 X - Occ. 7 ag --- Virt. 15 b1u 0.05834 X - ---------------------------------------------------------------------------- - Root 7 singlet ag 0.426298633 a.u. 11.6002 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z 0.00000 - Transition Moments XX 0.82833 XY 0.00000 XZ -0.00000 - Transition Moments YY 0.82833 YZ 0.00000 ZZ 0.98715 + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00000 + Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000000035 - Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0000000035 - - sigma_e = 3.8545 Angstrom - sigma_h = 1.1584 Angstrom - |d_h->e| = 0.0000 Angstrom - d_exc = 4.0285 Angstrom - d_CD1 = 2.6961 Angstrom - d_CD2 = -2.5064 Angstrom - d_CD3 = 4.0285 Angstrom - Pearson C.C. = -0.0034 - - Occ. 7 ag --- Virt. 11 ag -0.96513 X - Occ. 7 ag --- Virt. 14 ag -0.22118 X - Occ. 7 ag --- Virt. 18 ag 0.11241 X - ---------------------------------------------------------------------------- - Root 8 singlet b2u 0.440430959 a.u. 11.9847 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.09658 Y 0.40410 Z -0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0506852550 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0506852550 - - sigma_e = 4.1646 Angstrom - sigma_h = 1.1529 Angstrom - |d_h->e| = 0.0000 Angstrom - d_exc = 4.2596 Angstrom - d_CD1 = 3.0117 Angstrom - d_CD2 = -2.6588 Angstrom - d_CD3 = 4.2596 Angstrom - Pearson C.C. = 0.0551 - - Occ. 5 b2u --- Virt. 11 ag -0.19241 X - Occ. 7 ag --- Virt. 12 b3u -0.22723 X - Occ. 7 ag --- Virt. 13 b2u -0.95068 X - Occ. 7 ag --- Virt. 20 b2u 0.05144 X + Total Oscillator Strength 0.0000000000 + + Occ. 5 b3u --- Virt. 9 b3g 0.70696 X + Occ. 6 b2u --- Virt. 8 b2g 0.70696 X ---------------------------------------------------------------------------- - Root 9 singlet b3u 0.440430959 a.u. 11.9847 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.40410 Y 0.09658 Z -0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 - Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0506852550 - Electric Quadrupole 0.0000000000 - Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0506852550 - - sigma_e = 4.1646 Angstrom - sigma_h = 1.1529 Angstrom - |d_h->e| = 0.0000 Angstrom - d_exc = 4.2596 Angstrom - d_CD1 = 3.0117 Angstrom - d_CD2 = -2.6588 Angstrom - d_CD3 = 4.2596 Angstrom - Pearson C.C. = 0.0551 - - Occ. 6 b3u --- Virt. 11 ag 0.19241 X - Occ. 7 ag --- Virt. 12 b3u 0.95068 X - Occ. 7 ag --- Virt. 13 b2u -0.22723 X - Occ. 7 ag --- Virt. 19 b3u -0.05144 X - ---------------------------------------------------------------------------- - Root 10 singlet ag 0.443242411 a.u. 12.0612 eV + Root 5 singlet b1u 0.370679282 a.u. 10.0867 eV ---------------------------------------------------------------------------- Transition Moments X -0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.39084 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.39084 YZ -0.00000 ZZ -0.93370 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000002712 - Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0000002712 - - sigma_e = 5.3433 Angstrom - sigma_h = 1.1605 Angstrom - |d_h->e| = 0.0000 Angstrom - d_exc = 5.5267 Angstrom - d_CD1 = 4.1828 Angstrom - d_CD2 = -3.2519 Angstrom - d_CD3 = 5.5267 Angstrom - Pearson C.C. = -0.0521 - - Occ. 7 ag --- Virt. 11 ag -0.22323 X - Occ. 7 ag --- Virt. 14 ag 0.97292 X - ---------------------------------------------------------------------------- - Root 11 singlet b3g 0.444661280 a.u. 12.0999 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z -0.00000 Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.00000 YZ 0.07660 ZZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000000027 - Magnetic Dipole 0.0000000016 - Total Oscillator Strength 0.0000000044 - - sigma_e = 6.9255 Angstrom - sigma_h = 0.9445 Angstrom - |d_h->e| = 0.0000 Angstrom - d_exc = 6.9753 Angstrom - d_CD1 = 5.9810 Angstrom - d_CD2 = -3.9350 Angstrom - d_CD3 = 6.9753 Angstrom - Pearson C.C. = 0.0153 - - Occ. 5 b2u --- Virt. 10 b1u 0.99277 X - Occ. 7 ag --- Virt. 16 b3g -0.11479 X - ---------------------------------------------------------------------------- - Root 12 singlet b2g 0.444661280 a.u. 12.0999 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY 0.00000 XZ -0.07660 - Transition Moments YY 0.00000 YZ 0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000000027 - Magnetic Dipole 0.0000000016 - Total Oscillator Strength 0.0000000044 - - sigma_e = 6.9255 Angstrom - sigma_h = 0.9445 Angstrom - |d_h->e| = 0.0000 Angstrom - d_exc = 6.9753 Angstrom - d_CD1 = 5.9810 Angstrom - d_CD2 = -3.9350 Angstrom - d_CD3 = 6.9753 Angstrom - Pearson C.C. = 0.0153 - - Occ. 6 b3u --- Virt. 10 b1u -0.99277 X - Occ. 7 ag --- Virt. 17 b2g 0.11479 X - ---------------------------------------------------------------------------- - Root 13 singlet b1u 0.455706625 a.u. 12.4004 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.86324 - Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.2263876223 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.2263876223 - - sigma_e = 3.7002 Angstrom - sigma_h = 1.1535 Angstrom - |d_h->e| = 0.0000 Angstrom - d_exc = 3.7642 Angstrom - d_CD1 = 2.5467 Angstrom - d_CD2 = -2.4268 Angstrom - d_CD3 = 3.7642 Angstrom - Pearson C.C. = 0.0999 - - Occ. 4 b1u --- Virt. 11 ag 0.07276 X - Occ. 5 b2u --- Virt. 9 b3g 0.10788 X - Occ. 5 b2u --- Virt. 16 b3g 0.08279 X - Occ. 6 b3u --- Virt. 8 b2g 0.10788 X - Occ. 6 b3u --- Virt. 17 b2g 0.08279 X - Occ. 7 ag --- Virt. 10 b1u 0.06411 X - Occ. 7 ag --- Virt. 15 b1u 0.97378 X + Total Oscillator Strength 0.0000000000 + + Occ. 5 b3u --- Virt. 8 b2g -0.70696 X + Occ. 6 b2u --- Virt. 9 b3g 0.70696 X ---------------------------------------------------------------------------- - Root 14 singlet b3u 0.471528290 a.u. 12.8309 eV + Root 6 singlet b1u 0.389528168 a.u. 10.5996 eV ---------------------------------------------------------------------------- - Transition Moments X 0.43761 Y -0.00025 Z 0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 + Transition Moments X 0.00000 Y 0.00000 Z -0.13408 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0046685066 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0046685066 + + Occ. 7 ag --- Virt. 10 b1u -0.99675 X + Occ. 7 ag --- Virt. 15 b1u 0.06507 X + ---------------------------------------------------------------------------- + Root 7 singlet ag 0.425447172 a.u. 11.5770 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.76357 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.76357 YZ 0.00000 ZZ -1.09621 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000151 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0000000151 + + Occ. 7 ag --- Virt. 11 ag 0.92829 X + Occ. 7 ag --- Virt. 14 ag 0.34956 X + Occ. 7 ag --- Virt. 18 ag -0.09955 X + ---------------------------------------------------------------------------- + Root 8 singlet ag 0.439585610 a.u. 11.9617 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.00000 + Transition Moments XX -0.50176 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.50176 YZ 0.00000 ZZ 0.75933 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000002398 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0000002398 + + Occ. 7 ag --- Virt. 11 ag 0.34938 X + Occ. 7 ag --- Virt. 14 ag -0.93491 X + ---------------------------------------------------------------------------- + Root 9 singlet b3u 0.441429116 a.u. 12.0119 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.41623 Y 0.05671 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0601989883 + Dipole Oscillator Strength 0.0519301945 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0601989883 - - sigma_e = 3.4576 Angstrom - sigma_h = 0.9508 Angstrom - |d_h->e| = 0.0000 Angstrom - d_exc = 3.6329 Angstrom - d_CD1 = 2.5068 Angstrom - d_CD2 = -2.2042 Angstrom - d_CD3 = 3.6329 Angstrom - Pearson C.C. = -0.0515 - - Occ. 4 b1u --- Virt. 8 b2g -0.07036 X - Occ. 6 b3u --- Virt. 11 ag -0.97517 X - Occ. 6 b3u --- Virt. 18 ag 0.05166 X - Occ. 7 ag --- Virt. 12 b3u 0.19734 X + Total Oscillator Strength 0.0519301945 + + Occ. 5 b3u --- Virt. 11 ag 0.18479 X + Occ. 7 ag --- Virt. 12 b3u 0.97136 X + Occ. 7 ag --- Virt. 13 b2u -0.13234 X ---------------------------------------------------------------------------- - Root 15 singlet b2u 0.471528290 a.u. 12.8309 eV + Root 10 singlet b2u 0.441429116 a.u. 12.0119 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00025 Y 0.43761 Z -0.00000 - Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 - Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.0601989883 + Transition Moments X -0.05671 Y -0.41623 Z 0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0519301946 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0601989883 - - sigma_e = 3.4576 Angstrom - sigma_h = 0.9508 Angstrom - |d_h->e| = 0.0000 Angstrom - d_exc = 3.6329 Angstrom - d_CD1 = 2.5068 Angstrom - d_CD2 = -2.2042 Angstrom - d_CD3 = 3.6329 Angstrom - Pearson C.C. = -0.0515 - - Occ. 4 b1u --- Virt. 9 b3g -0.07036 X - Occ. 5 b2u --- Virt. 11 ag -0.97517 X - Occ. 5 b2u --- Virt. 18 ag 0.05166 X - Occ. 7 ag --- Virt. 13 b2u 0.19734 X - + Total Oscillator Strength 0.0519301946 + + Occ. 6 b2u --- Virt. 11 ag 0.18479 X + Occ. 7 ag --- Virt. 12 b3u 0.13234 X + Occ. 7 ag --- Virt. 13 b2u 0.97136 X + ---------------------------------------------------------------------------- + Root 11 singlet b3g 0.444294121 a.u. 12.0899 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ 0.00635 + Transition Moments YY 0.00000 YZ -0.07031 ZZ 0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000023 + Magnetic Dipole 0.0000000015 + Total Oscillator Strength 0.0000000038 + + Occ. 5 b3u --- Virt. 10 b1u 0.08951 X + Occ. 6 b2u --- Virt. 10 b1u -0.99083 X + Occ. 7 ag --- Virt. 17 b3g 0.09647 X + ---------------------------------------------------------------------------- + Root 12 singlet b2g 0.444294121 a.u. 12.0899 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.07031 + Transition Moments YY -0.00000 YZ -0.00635 ZZ 0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000023 + Magnetic Dipole 0.0000000015 + Total Oscillator Strength 0.0000000038 + + Occ. 5 b3u --- Virt. 10 b1u -0.99083 X + Occ. 6 b2u --- Virt. 10 b1u -0.08951 X + Occ. 7 ag --- Virt. 16 b2g 0.09647 X + ---------------------------------------------------------------------------- + Root 13 singlet b1u 0.454313975 a.u. 12.3625 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.00000 Z -0.84727 + Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 + Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.2174270468 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.2174270468 + + Occ. 4 b1u --- Virt. 11 ag 0.06956 X + Occ. 5 b3u --- Virt. 8 b2g 0.10392 X + Occ. 5 b3u --- Virt. 16 b2g 0.07573 X + Occ. 6 b2u --- Virt. 9 b3g 0.10392 X + Occ. 6 b2u --- Virt. 17 b3g 0.07573 X + Occ. 7 ag --- Virt. 10 b1u 0.06939 X + Occ. 7 ag --- Virt. 15 b1u 0.97506 X + ---------------------------------------------------------------------------- + Root 14 singlet b3u 0.471647190 a.u. 12.8342 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.35223 Y -0.27471 Z -0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0627378012 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0627378012 + + Occ. 4 b1u --- Virt. 8 b2g 0.05568 X + Occ. 5 b3u --- Virt. 11 ag 0.77068 X + Occ. 6 b2u --- Virt. 11 ag 0.60107 X + Occ. 7 ag --- Virt. 12 b3u -0.14621 X + Occ. 7 ag --- Virt. 13 b2u -0.11403 X + ---------------------------------------------------------------------------- + Root 15 singlet b2u 0.471647190 a.u. 12.8342 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.27471 Y 0.35223 Z 0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0627378015 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0627378015 + + Occ. 4 b1u --- Virt. 9 b3g -0.05568 X + Occ. 5 b3u --- Virt. 11 ag 0.60107 X + Occ. 6 b2u --- Virt. 11 ag -0.77068 X + Occ. 7 ag --- Virt. 12 b3u -0.11403 X + Occ. 7 ag --- Virt. 13 b2u 0.14621 X + Target root = 1 Target symmetry = none - Ground state energy = -109.570921437771 - Excitation energy = 0.336044666376 - Excited state energy = -109.234876771395 - - stored tddft:energy -109.234876771395 - + Ground state energy = -109.570924062248 + Excitation energy = 0.336040910285 + Excited state energy = -109.234883151963 + + stored tddft:energy -109.23488315196286 + 15 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) -------------------------------------------------------- 1 1 7 8 b2g -0.378 -0.070 8.371 2 1 7 9 b3g -0.378 -0.070 8.371 - 3 1 6 8 b1u -0.428 -0.070 9.727 - 4 1 5 8 au -0.428 -0.070 9.727 - 5 1 6 9 au -0.428 -0.070 9.727 - 6 1 5 9 b1u -0.428 -0.070 9.727 - 7 1 7 10 b1u -0.378 0.020 10.823 + 3 1 6 8 au -0.428 -0.070 9.727 + 4 1 5 8 b1u -0.428 -0.070 9.727 + 5 1 6 9 b1u -0.428 -0.070 9.727 + 6 1 5 9 au -0.428 -0.070 9.727 + 7 1 7 10 b1u -0.378 0.020 10.811 8 1 4 8 b3u -0.499 -0.070 11.677 9 1 4 9 b2u -0.499 -0.070 11.677 10 1 7 11 ag -0.378 0.052 11.680 - 11 1 6 10 b2g -0.428 0.020 12.179 - 12 1 5 10 b3g -0.428 0.020 12.179 - 13 1 7 12 b3u -0.378 0.079 12.426 - 14 1 7 13 b2u -0.378 0.079 12.426 - 15 1 7 14 ag -0.378 0.089 12.709 + 11 1 6 10 b3g -0.428 0.020 12.167 + 12 1 5 10 b2g -0.428 0.020 12.167 + 13 1 7 12 b3u -0.378 0.079 12.430 + 14 1 7 13 b2u -0.378 0.079 12.430 + 15 1 7 14 ag -0.378 0.088 12.671 -------------------------------------------------------- Entering Davidson iterations @@ -1601,164 +1448,167 @@ rate(mb/s): 0.00e+00 0.00e+00 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 15 1 0.13E+00 0.10+100 4.4 - 2 29 1 0.26E-01 0.66E-02 4.1 - 3 57 1 0.71E-02 0.29E-03 8.0 - 4 85 1 0.27E-02 0.23E-04 8.0 - 5 113 1 0.11E-02 0.25E-05 8.1 - 6 141 6 0.57E-03 0.24E-06 8.0 - 7 159 13 0.14E-03 0.43E-07 5.2 - 8 163 15 0.82E-04 0.21E-08 1.4 + 1 15 1 0.13E+00 0.10+100 4.1 + 2 29 1 0.26E-01 0.66E-02 3.8 + 3 57 1 0.73E-02 0.29E-03 7.6 + 4 85 1 0.25E-02 0.24E-04 7.6 + 5 113 1 0.11E-02 0.21E-05 7.4 + 6 141 6 0.51E-03 0.27E-06 7.7 + 7 159 13 0.11E-03 0.40E-07 5.0 + 8 163 15 0.67E-04 0.14E-08 1.5 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state ag -109.570921437771 a.u. - + + Ground state ag -109.570924062248 a.u. + ---------------------------------------------------------------------------- - Root 1 triplet b3g 0.277221156 a.u. 7.5436 eV + Root 1 triplet b2g 0.277219755 a.u. 7.5435 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 7 ag --- Virt. 9 b3g 1.00080 X - Occ. 7 ag --- Virt. 9 b3g 0.05206 Y + + Occ. 7 ag --- Virt. 8 b2g -0.99404 X + Occ. 7 ag --- Virt. 8 b2g -0.05171 Y + Occ. 7 ag --- Virt. 9 b3g 0.11614 X ---------------------------------------------------------------------------- - Root 2 triplet b2g 0.277221156 a.u. 7.5436 eV + Root 2 triplet b3g 0.277219755 a.u. 7.5435 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 7 ag --- Virt. 8 b2g 1.00080 X - Occ. 7 ag --- Virt. 8 b2g 0.05206 Y + + Occ. 7 ag --- Virt. 8 b2g 0.11614 X + Occ. 7 ag --- Virt. 9 b3g 0.99404 X + Occ. 7 ag --- Virt. 9 b3g 0.05171 Y ---------------------------------------------------------------------------- - Root 3 triplet b1u 0.284456227 a.u. 7.7405 eV + Root 3 triplet b1u 0.284456613 a.u. 7.7405 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 5 b2u --- Virt. 9 b3g 0.70940 X - Occ. 5 b2u --- Virt. 9 b3g 0.08069 Y - Occ. 6 b3u --- Virt. 8 b2g 0.70940 X - Occ. 6 b3u --- Virt. 8 b2g 0.08069 Y + + Occ. 5 b3u --- Virt. 8 b2g -0.70939 X + Occ. 5 b3u --- Virt. 8 b2g -0.08069 Y + Occ. 6 b2u --- Virt. 9 b3g -0.70939 X + Occ. 6 b2u --- Virt. 9 b3g -0.08069 Y ---------------------------------------------------------------------------- - Root 4 triplet au 0.310006068 a.u. 8.4357 eV + Root 4 triplet au 0.310006218 a.u. 8.4357 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 5 b2u --- Virt. 8 b2g -0.70775 X - Occ. 5 b2u --- Virt. 8 b2g -0.05033 Y - Occ. 6 b3u --- Virt. 9 b3g -0.70775 X - Occ. 6 b3u --- Virt. 9 b3g -0.05033 Y + + Occ. 5 b3u --- Virt. 9 b3g -0.70775 X + Occ. 5 b3u --- Virt. 9 b3g -0.05033 Y + Occ. 6 b2u --- Virt. 8 b2g -0.70775 X + Occ. 6 b2u --- Virt. 8 b2g -0.05033 Y ---------------------------------------------------------------------------- - Root 5 triplet b1u 0.310006079 a.u. 8.4357 eV + Root 5 triplet b1u 0.310006223 a.u. 8.4357 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 5 b2u --- Virt. 9 b3g 0.70775 X - Occ. 5 b2u --- Virt. 9 b3g 0.05033 Y - Occ. 6 b3u --- Virt. 8 b2g -0.70775 X - Occ. 6 b3u --- Virt. 8 b2g -0.05033 Y + + Occ. 5 b3u --- Virt. 8 b2g 0.70775 X + Occ. 5 b3u --- Virt. 8 b2g 0.05033 Y + Occ. 6 b2u --- Virt. 9 b3g -0.70775 X + Occ. 6 b2u --- Virt. 9 b3g -0.05033 Y ---------------------------------------------------------------------------- - Root 6 triplet au 0.357474793 a.u. 9.7274 eV + Root 6 triplet au 0.357474542 a.u. 9.7274 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 5 b2u --- Virt. 8 b2g -0.70711 X - Occ. 6 b3u --- Virt. 9 b3g 0.70711 X + + Occ. 5 b3u --- Virt. 9 b3g 0.70711 X + Occ. 6 b2u --- Virt. 8 b2g -0.70711 X ---------------------------------------------------------------------------- - Root 7 triplet b1u 0.390057382 a.u. 10.6140 eV + Root 7 triplet b1u 0.390007892 a.u. 10.6127 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 7 ag --- Virt. 10 b1u -0.99664 X - Occ. 7 ag --- Virt. 15 b1u 0.05990 X + + Occ. 7 ag --- Virt. 10 b1u -0.99708 X + Occ. 7 ag --- Virt. 15 b1u 0.06310 X ---------------------------------------------------------------------------- - Root 8 triplet b3u 0.391077100 a.u. 10.6418 eV + Root 8 triplet b3u 0.391078196 a.u. 10.6418 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 4 b1u --- Virt. 8 b2g 0.99627 X - Occ. 6 b3u --- Virt. 11 ag -0.06952 X + + Occ. 4 b1u --- Virt. 8 b2g -0.99619 X + Occ. 5 b3u --- Virt. 11 ag 0.06926 X ---------------------------------------------------------------------------- - Root 9 triplet b2u 0.391077100 a.u. 10.6418 eV + Root 9 triplet b2u 0.391078196 a.u. 10.6418 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 4 b1u --- Virt. 9 b3g -0.99627 X - Occ. 5 b2u --- Virt. 11 ag 0.06952 X + + Occ. 4 b1u --- Virt. 9 b3g 0.99619 X + Occ. 6 b2u --- Virt. 11 ag -0.06926 X ---------------------------------------------------------------------------- - Root 10 triplet ag 0.414066551 a.u. 11.2673 eV + Root 10 triplet ag 0.413983341 a.u. 11.2651 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 5 b2u --- Virt. 13 b2u 0.07485 X - Occ. 6 b3u --- Virt. 12 b3u 0.07485 X - Occ. 7 ag --- Virt. 11 ag 0.98678 X - Occ. 7 ag --- Virt. 14 ag 0.11519 X + + Occ. 5 b3u --- Virt. 12 b3u -0.06535 X + Occ. 6 b2u --- Virt. 13 b2u -0.06535 X + Occ. 7 ag --- Virt. 11 ag -0.98453 X + Occ. 7 ag --- Virt. 14 ag -0.14175 X ---------------------------------------------------------------------------- - Root 11 triplet b2u 0.440124591 a.u. 11.9764 eV + Root 11 triplet ag 0.440600627 a.u. 11.9894 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 5 b2u --- Virt. 11 ag 0.21931 X - Occ. 7 ag --- Virt. 13 b2u 0.97224 X + + Occ. 7 ag --- Virt. 11 ag 0.13969 X + Occ. 7 ag --- Virt. 14 ag -0.98829 X ---------------------------------------------------------------------------- - Root 12 triplet b3u 0.440124591 a.u. 11.9764 eV + Root 12 triplet b3u 0.441138685 a.u. 12.0040 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 6 b3u --- Virt. 11 ag -0.21931 X - Occ. 7 ag --- Virt. 12 b3u -0.97224 X + + Occ. 5 b3u --- Virt. 11 ag 0.20188 X + Occ. 7 ag --- Virt. 12 b3u 0.94715 X + Occ. 7 ag --- Virt. 13 b2u -0.23304 X ---------------------------------------------------------------------------- - Root 13 triplet ag 0.443110304 a.u. 12.0576 eV + Root 13 triplet b2u 0.441138685 a.u. 12.0040 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 4 b1u --- Virt. 10 b1u 0.05497 X - Occ. 7 ag --- Virt. 11 ag -0.11533 X - Occ. 7 ag --- Virt. 14 ag 0.99077 X + + Occ. 6 b2u --- Virt. 11 ag -0.20188 X + Occ. 7 ag --- Virt. 12 b3u -0.23304 X + Occ. 7 ag --- Virt. 13 b2u -0.94715 X ---------------------------------------------------------------------------- - Root 14 triplet b2g 0.444617369 a.u. 12.0987 eV + Root 14 triplet b3g 0.444325363 a.u. 12.0907 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 6 b3u --- Virt. 10 b1u -0.99217 X - Occ. 7 ag --- Virt. 17 b2g 0.11971 X + + Occ. 6 b2u --- Virt. 10 b1u -0.99510 X + Occ. 7 ag --- Virt. 17 b3g 0.09375 X ---------------------------------------------------------------------------- - Root 15 triplet b3g 0.444617369 a.u. 12.0987 eV + Root 15 triplet b2g 0.444325363 a.u. 12.0907 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 5 b2u --- Virt. 10 b1u -0.99217 X - Occ. 7 ag --- Virt. 16 b3g 0.11971 X - + + Occ. 5 b3u --- Virt. 10 b1u 0.99510 X + Occ. 7 ag --- Virt. 16 b2g -0.09375 X + Target root = 1 Target symmetry = none - Ground state energy = -109.570921437771 - Excitation energy = 0.277221156429 - Excited state energy = -109.293700281342 - - stored tddft:energy -109.293700281342 + Ground state energy = -109.570924062248 + Excitation energy = 0.277219755487 + Excited state energy = -109.293704306761 + + stored tddft:energy -109.29370430676080 + + Task times cpu: 97.4s wall: 97.4s + - Task times cpu: 113.0s wall: 113.0s - - NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -1772,18 +1622,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 22 60 + maximum number of blocks 22 53 current total bytes 0 0 - maximum total bytes 3524080 22512392 - maximum total K-bytes 3525 22513 - maximum total M-bytes 4 23 - - + maximum total bytes 4244992 22512392 + maximum total K-bytes 4245 22513 + maximum total M-bytes 5 23 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, @@ -1809,28 +1659,27 @@ MA usage statistics: "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 - + AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, - N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, - J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, - A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, - A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, - D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, - A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, - M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, - J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, - J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, - M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, - J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 113.4s wall: 113.4s + Total times cpu: 97.5s wall: 97.5s diff --git a/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.out b/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.out index dd0b24e5ea..50bca86435 100644 --- a/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.out +++ b/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.out @@ -1,6 +1,6 @@ - argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.nw + argument 1 = /Users/edo/nwchem/nwchem/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.nw NWChem w/ OpenMP: maximum threads = 1 - + ============================== echo of input deck ============================== @@ -8,8 +8,7 @@ echo start w_dim_s22 #S22 geometry http://www.begdb.org/index.php?action=oneMolecule&state=show&id=82 #DOI:10.1021/ct300715s Supp. inform. Table S7 -#627.5*(152.887640305943-76.439682992521-76.4399284507)=5.04 - +# geometry dimer O -1.551007 -0.114520 0.000000 H -1.934259 0.762503 0.000000 @@ -43,24 +42,27 @@ end dft xc wb97x-d3 +# convergence energy 1d-9 noprint "final vectors analysis" multipole end set geometry dimer - -dft;vectors input atomic;end +dft +vectors input atomic +end task dft set geometry w1@dimg_b -dft;vectors input atomic;end +dft +vectors input atomic +end task dft set geometry w2@dimg_b -dft;vectors input atomic;end task dft ================================================================================ @@ -68,26 +70,26 @@ task dft - - - Northwest Computational Chemistry Package (NWChem) 7.3.1 + + + Northwest Computational Chemistry Package (NWChem) 7.0.1 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2025 + + Copyright (c) 1994-2020 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -100,24 +102,25 @@ task dft Energy Sciences, and the Office of Advanced Scientific Computing. + NPNPNP 3 Job information --------------- - hostname = mica - program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem - date = Tue Jan 27 00:47:49 2026 + hostname = WE40672 + program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem + date = Wed Jun 9 14:05:00 2021 - compiled = Mon_Jan_26_20:52:02_2026 - source = /data/edo/nwchem/nwchem_libstdcpp-error - nwchem branch = 7.3.1 - nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 - ga revision = 5.9.2 - use scalapack = T - input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.nw + compiled = Wed_Jun_09_13:58:46_2021 + source = /Users/edo/nwchem/nwchem + nwchem branch = 7.0.0 + nwchem revision = nwchem_on_git-2549-g9f062ecb1 + ga revision = v5.7.2-396-gda7a53ff + use scalapack = F + input = /Users/edo/nwchem/nwchem/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.nw prefix = w_dim_s22. data base = ./w_dim_s22.db status = startup - nproc = 4 + nproc = 3 time left = -1s @@ -125,27 +128,27 @@ task dft Memory information ------------------ - heap = 26214400 doubles = 200.0 Mbytes - stack = 26214397 doubles = 200.0 Mbytes - global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857597 doubles = 800.0 Mbytes + heap = 48716013 doubles = 371.7 Mbytes + stack = 48716011 doubles = 371.7 Mbytes + global = 27837724 doubles = 212.4 Mbytes (distinct from heap & stack) + total = 125269748 doubles = 955.7 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "dimer" by 1.889725989 (inverse scale = 0.529177249) @@ -156,19 +159,19 @@ task dft auto-z ------ autoz: The atoms group into disjoint clusters - cluster 1: 1 2 3 - cluster 2: 4 5 6 + cluster 1: 1 2 3 + cluster 2: 4 5 6 Connecting clusters 1 2 via atoms 3 4 r = 1.95 autoz: regenerating connections with new bonds - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + Geometry "dimer" -> "" ---------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06693304 1.51516876 0.00000000 @@ -177,13 +180,13 @@ task dft 4 O 8.0000 0.06473816 -1.39227032 0.00000000 5 H 1.0000 -0.43092185 -1.70611763 -0.75856100 6 H 1.0000 -0.43092185 -1.70611763 0.75856100 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 36.6628506524 @@ -192,26 +195,26 @@ task dft X Y Z ---------------- ---------------- ---------------- -0.0000000000 -0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.95711 @@ -227,8 +230,8 @@ task dft 11 Torsion 1 3 4 5 56.77574 12 Torsion 1 3 4 6 -56.77574 13 Torsion 2 1 3 4 180.00000 - - + + XYZ format geometry ------------------- 6 @@ -239,7 +242,7 @@ task dft O 0.06473816 -1.39227032 0.00000000 H -0.43092185 -1.70611763 -0.75856100 H -0.43092185 -1.70611763 0.75856100 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -278,19 +281,19 @@ task dft auto-z ------ autoz: The atoms group into disjoint clusters - cluster 1: 1 2 3 - cluster 2: 4 5 6 + cluster 1: 1 2 3 + cluster 2: 4 5 6 Connecting clusters 1 2 via atoms 3 4 r = 1.95 autoz: regenerating connections with new bonds - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + Geometry "w1@dimg_b" -> " " ------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.10727929 -0.04872150 0.00000000 @@ -299,13 +302,13 @@ task dft 4 bqO 0.0000 0.34064112 2.82702303 0.00000000 5 bqH 0.0000 -0.11784063 3.19304689 -0.75856100 6 bqH 0.0000 -0.11784063 3.19304689 0.75856100 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 9.1638308457 @@ -313,27 +316,27 @@ task dft ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000000 0.0000000000 0.0000000000 - + 0.0000000000 0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.95711 @@ -349,8 +352,8 @@ task dft 11 Torsion 1 3 4 5 -56.77574 12 Torsion 1 3 4 6 56.77574 13 Torsion 2 1 3 4 180.00000 - - + + XYZ format geometry ------------------- 6 @@ -361,7 +364,7 @@ task dft bqO 0.34064112 2.82702303 0.00000000 bqH -0.11784063 3.19304689 -0.75856100 bqH -0.11784063 3.19304689 0.75856100 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -424,19 +427,19 @@ task dft auto-z ------ autoz: The atoms group into disjoint clusters - cluster 1: 1 2 3 - cluster 2: 4 5 6 + cluster 1: 1 2 3 + cluster 2: 4 5 6 Connecting clusters 1 2 via atoms 3 4 r = 1.95 autoz: regenerating connections with new bonds - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + Geometry "w2@dimg_b" -> " " ----------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 bqO 0.0000 -0.47083928 -2.93283275 0.00000000 @@ -445,13 +448,13 @@ task dft 4 O 8.0000 0.08877481 -0.07672152 0.00000000 5 H 1.0000 -0.35509926 0.30688607 -0.75856100 6 H 1.0000 -0.35509926 0.30688607 0.75856100 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 9.1780396058 @@ -460,26 +463,26 @@ task dft X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.95711 @@ -495,8 +498,8 @@ task dft 11 Torsion 1 3 4 5 -56.77574 12 Torsion 1 3 4 6 56.77574 13 Torsion 2 1 3 4 180.00000 - - + + XYZ format geometry ------------------- 6 @@ -507,7 +510,7 @@ task dft O 0.08877481 -0.07672152 0.00000000 H -0.35509926 0.30688607 -0.75856100 H -0.35509926 0.30688607 0.75856100 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -572,11 +575,11 @@ task dft * 6-311++g(3df,3pd) on all atoms - + NWChem DFT Module ----------------- - - + + Basis "ao basis" -> "ao basis" (spherical) ----- bqH @@ -586,21 +589,21 @@ task dft 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 - + 2 S 3.25840000E-01 1.000000 - + 3 S 1.02741000E-01 1.000000 - + 4 S 3.60000000E-02 1.000000 - + 5 P 3.00000000E+00 1.000000 - + 6 P 7.50000000E-01 1.000000 - + 7 P 1.87500000E-01 1.000000 - + 8 D 1.00000000E+00 1.000000 - + bqO --- Exponent Coefficients @@ -611,35 +614,35 @@ task dft 1 S 8.73771000E+01 0.240001 1 S 2.56789000E+01 0.594797 1 S 3.74004000E+00 0.280802 - + 2 S 4.21175000E+01 0.113889 2 S 9.62837000E+00 0.920811 2 S 2.85332000E+00 -0.003274 - + 3 P 4.21175000E+01 0.036511 3 P 9.62837000E+00 0.237153 3 P 2.85332000E+00 0.819702 - + 4 S 9.05661000E-01 1.000000 - + 5 P 9.05661000E-01 1.000000 - + 6 S 2.55611000E-01 1.000000 - + 7 P 2.55611000E-01 1.000000 - + 8 S 8.45000000E-02 1.000000 - + 9 P 8.45000000E-02 1.000000 - + 10 D 5.16000000E+00 1.000000 - + 11 D 1.29200000E+00 1.000000 - + 12 D 3.22500000E-01 1.000000 - + 13 F 1.40000000E+00 1.000000 - + O (Oxygen) ---------- Exponent Coefficients @@ -650,35 +653,35 @@ task dft 1 S 8.73771000E+01 0.240001 1 S 2.56789000E+01 0.594797 1 S 3.74004000E+00 0.280802 - + 2 S 4.21175000E+01 0.113889 2 S 9.62837000E+00 0.920811 2 S 2.85332000E+00 -0.003274 - + 3 P 4.21175000E+01 0.036511 3 P 9.62837000E+00 0.237153 3 P 2.85332000E+00 0.819702 - + 4 S 9.05661000E-01 1.000000 - + 5 P 9.05661000E-01 1.000000 - + 6 S 2.55611000E-01 1.000000 - + 7 P 2.55611000E-01 1.000000 - + 8 S 8.45000000E-02 1.000000 - + 9 P 8.45000000E-02 1.000000 - + 10 D 5.16000000E+00 1.000000 - + 11 D 1.29200000E+00 1.000000 - + 12 D 3.22500000E-01 1.000000 - + 13 F 1.40000000E+00 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -686,21 +689,21 @@ task dft 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 - + 2 S 3.25840000E-01 1.000000 - + 3 S 1.02741000E-01 1.000000 - + 4 S 3.60000000E-02 1.000000 - + 5 P 3.00000000E+00 1.000000 - + 6 P 7.50000000E-01 1.000000 - + 7 P 1.87500000E-01 1.000000 - + 8 D 1.00000000E+00 1.000000 - + Summary of "ao basis" -> "ao basis" (spherical) @@ -727,13 +730,13 @@ task dft Symmetry analysis of basis -------------------------- - + a' 96 a" 54 - + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -745,28 +748,28 @@ task dft Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 + Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 150 number of shells: 58 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97x-d3 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97x-d3 Exchange Functional 1.000 wb97x-d3 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.20 Beta : 0.80 Gamma : 0.25 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -779,7 +782,7 @@ task dft Grid pruning is: on Number of quadrature shells: 233 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -792,9 +795,9 @@ task dft Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters + dE off: 2 iters 30 iters 30 iters + - Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -813,12 +816,12 @@ task dft sr8 scale factor : 1.094000000000 vdW contrib : -0.000530605768 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -151.55484409 - + Non-variational initial energy ------------------------------ @@ -827,69 +830,68 @@ task dft 2-e energy = 91.395761 HOMO = -0.481725 LUMO = 0.006239 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a' 6 a" 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a' 18 a" 19 a' 20 a" - - Time after variat. SCF: 0.4 - Time prior to 1st pass: 0.4 - Local filesystem for scratch_dir + + Time after variat. SCF: 0.5 + Time prior to 1st pass: 0.6 Grid_pts file = ./w_dim_s22.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 11 Max. recs in file = 3148626 + Max. records in memory = 14 Max. recs in file = 337750284 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.08 26077824 - Stack Space remaining (MW): 26.21 26213452 + Heap Space remaining (MW): 29.16 29156205 + Stack Space remaining (MW): 48.72 48715068 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8175805445 -1.89D+02 4.05D-03 7.89D-01 2.7 - d= 0,ls=0.0,diis 2 -152.8447484792 -2.72D-02 1.77D-03 5.49D-01 5.1 - d= 0,ls=0.0,diis 3 -152.8863695696 -4.16D-02 3.70D-04 1.63D-02 7.7 - d= 0,ls=0.0,diis 4 -152.8876132400 -1.24D-03 7.22D-05 1.72D-04 10.2 - d= 0,ls=0.0,diis 5 -152.8876308920 -1.77D-05 2.81D-05 1.98D-05 12.7 + d= 0,ls=0.0,diis 1 -152.8175842204 -1.89D+02 4.05D-03 7.89D-01 6.1 + d= 0,ls=0.0,diis 2 -152.8447542231 -2.72D-02 1.77D-03 5.49D-01 11.8 + d= 0,ls=0.0,diis 3 -152.8863763826 -4.16D-02 3.70D-04 1.63D-02 17.8 + d= 0,ls=0.0,diis 4 -152.8876200218 -1.24D-03 7.23D-05 1.72D-04 23.8 + d= 0,ls=0.0,diis 5 -152.8876376722 -1.77D-05 2.82D-05 1.98D-05 29.8 Resetting Diis - d= 0,ls=0.0,diis 6 -152.8876328350 -1.94D-06 1.31D-05 6.62D-06 15.3 - d= 0,ls=0.0,diis 7 -152.8876335291 -6.94D-07 2.93D-06 6.27D-08 17.8 + d= 0,ls=0.0,diis 6 -152.8876396126 -1.94D-06 1.31D-05 6.62D-06 36.0 + d= 0,ls=0.0,diis 7 -152.8876403059 -6.93D-07 2.94D-06 6.27D-08 42.2 - Total DFT energy = -152.887633529072 - One electron energy = -282.680052421629 - Coulomb energy = 111.771723272131 - Exchange-Corr. energy = -18.641624426257 + Total DFT energy = -152.887640305943 + One electron energy = -282.680027430384 + Coulomb energy = 111.771689313953 + Exchange-Corr. energy = -18.641622236194 Nuclear repulsion energy = 36.662850652450 Dispersion correction = -0.000530605768 - Numeric. integr. density = 19.999996948124 + Numeric. integr. density = 20.000006346784 + + Total iterative time = 41.6s - Total iterative time = 17.4s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -901,18 +903,18 @@ task dft 0.000000000000 8.417755587399 0.000000000000 0.000000000000 0.000000000000 280.691704373237 - Task times cpu: 17.6s wall: 17.6s - - + Task times cpu: 42.1s wall: 42.1s + + NWChem Input Module ------------------- - - - + + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -927,13 +929,13 @@ task dft Symmetry analysis of basis -------------------------- - + a' 96 a" 54 - + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -945,28 +947,28 @@ task dft Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 + Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 150 number of shells: 58 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97x-d3 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97x-d3 Exchange Functional 1.000 wb97x-d3 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.20 Beta : 0.80 Gamma : 0.25 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -981,7 +983,7 @@ task dft Grid pruning is: on Number of quadrature shells: 233 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -994,9 +996,9 @@ task dft Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters + dE off: 2 iters 30 iters 30 iters + - Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1015,12 +1017,12 @@ task dft sr8 scale factor : 1.094000000000 vdW contrib : -0.000001279146 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.77742205 - + Non-variational initial energy ------------------------------ @@ -1029,66 +1031,65 @@ task dft 2-e energy = 36.560991 HOMO = -0.481697 LUMO = 0.013650 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a" 9 a' 10 a' 11 a' 12 a' 13 a" 14 a' 15 a' - - Time after variat. SCF: 18.0 - Time prior to 1st pass: 18.0 - Local filesystem for scratch_dir + + Time after variat. SCF: 42.5 + Time prior to 1st pass: 42.5 Grid_pts file = ./w_dim_s22.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 11 Max. recs in file = 3148616 + Max. records in memory = 14 Max. recs in file = 337750284 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.08 26077576 - Stack Space remaining (MW): 26.21 26213452 + Heap Space remaining (MW): 29.16 29155693 + Stack Space remaining (MW): 48.72 48715068 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4006210237 -8.56D+01 3.24D-03 4.28D-01 20.0 - d= 0,ls=0.0,diis 2 -76.4135673071 -1.29D-02 1.43D-03 3.29D-01 22.1 - d= 0,ls=0.0,diis 3 -76.4390425655 -2.55D-02 2.96D-04 8.26D-03 24.4 - d= 0,ls=0.0,diis 4 -76.4396702288 -6.28D-04 5.65D-05 9.19D-05 26.7 - d= 0,ls=0.0,diis 5 -76.4396800146 -9.79D-06 2.56D-05 2.13D-06 29.1 - d= 0,ls=0.0,diis 6 -76.4396806975 -6.83D-07 5.04D-06 8.08D-08 31.4 + d= 0,ls=0.0,diis 1 -76.4006233488 -8.56D+01 3.24D-03 4.28D-01 47.6 + d= 0,ls=0.0,diis 2 -76.4135698492 -1.29D-02 1.43D-03 3.29D-01 52.7 + d= 0,ls=0.0,diis 3 -76.4390448247 -2.55D-02 2.96D-04 8.26D-03 58.4 + d= 0,ls=0.0,diis 4 -76.4396725238 -6.28D-04 5.65D-05 9.19D-05 64.1 + d= 0,ls=0.0,diis 5 -76.4396823097 -9.79D-06 2.57D-05 2.13D-06 69.8 + d= 0,ls=0.0,diis 6 -76.4396829925 -6.83D-07 5.04D-06 8.08D-08 75.6 - Total DFT energy = -76.439680697464 - One electron energy = -123.003438043882 - Coulomb energy = 46.713712003687 - Exchange-Corr. energy = -9.313784223869 + Total DFT energy = -76.439682992521 + One electron energy = -123.003443405437 + Coulomb energy = 46.713717755944 + Exchange-Corr. energy = -9.313786909628 Nuclear repulsion energy = 9.163830845746 Dispersion correction = -0.000001279146 - Numeric. integr. density = 9.999998930556 + Numeric. integr. density = 10.000003070304 + + Total iterative time = 33.1s - Total iterative time = 13.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 4.0 4.0 a" 1.0 1.0 - + center of mass -------------- @@ -1100,18 +1101,18 @@ task dft 0.704291596138 2.524921140344 0.000000000000 0.000000000000 0.000000000000 6.361223139467 - Task times cpu: 13.6s wall: 13.6s - - + Task times cpu: 33.4s wall: 33.4s + + NWChem Input Module ------------------- - - - + + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -1126,13 +1127,13 @@ task dft Symmetry analysis of basis -------------------------- - + a' 96 a" 54 - + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1144,28 +1145,28 @@ task dft Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 + Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 150 number of shells: 58 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97x-d3 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97x-d3 Exchange Functional 1.000 wb97x-d3 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.20 Beta : 0.80 Gamma : 0.25 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -1180,7 +1181,7 @@ task dft Grid pruning is: on Number of quadrature shells: 233 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1193,9 +1194,9 @@ task dft Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters + dE off: 2 iters 30 iters 30 iters + - Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1214,80 +1215,76 @@ task dft sr8 scale factor : 1.094000000000 vdW contrib : -0.000001276465 - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -75.77742205 - - Non-variational initial energy - ------------------------------ - Total energy = -75.936629 - 1-e energy = -121.681313 - 2-e energy = 36.566644 - HOMO = -0.482277 - LUMO = 0.014940 - - + Loading old vectors from job with title : + + + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - - 1 a' 2 a' 3 a" 4 a' 5 a' + + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a" 9 a' 10 a' - 11 a' 12 a" 13 a' 14 a' 15 a" - - Time after variat. SCF: 31.6 - Time prior to 1st pass: 31.6 - Local filesystem for scratch_dir + 11 a' 12 a' 13 a" 14 a' 15 a' + + Time after variat. SCF: 75.7 + Time prior to 1st pass: 75.7 Grid_pts file = ./w_dim_s22.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 11 Max. recs in file = 3148616 + Max. records in memory = 14 Max. recs in file = 337750284 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.08 26077576 - Stack Space remaining (MW): 26.21 26213452 + Heap Space remaining (MW): 29.16 29155957 + Stack Space remaining (MW): 48.72 48715068 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4009279668 -8.56D+01 3.04D-03 4.28D-01 33.6 - d= 0,ls=0.0,diis 2 -76.4138915450 -1.30D-02 1.28D-03 3.28D-01 35.8 - d= 0,ls=0.0,diis 3 -76.4392925945 -2.54D-02 2.35D-04 8.20D-03 38.2 - d= 0,ls=0.0,diis 4 -76.4399160754 -6.23D-04 4.63D-05 9.14D-05 40.5 - d= 0,ls=0.0,diis 5 -76.4399258485 -9.77D-06 1.95D-05 2.15D-06 42.9 - d= 0,ls=0.0,diis 6 -76.4399265341 -6.86D-07 4.12D-06 8.30D-08 45.3 + d= 0,ls=0.0,diis 1 104.6853366405 9.55D+01 4.89D-02 1.50D+04 81.8 + Grid integrated density: 10.000016901817 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -61.9577146126 -1.67D+02 3.09D-01 2.85D+02 89.1 + d= 0,ls=0.0,diis 3 -63.7110458580 -1.75D+00 3.07D-01 3.29D+01 96.0 + d= 0,ls=0.0,diis 4 -73.0457622037 -9.33D+00 1.06D-02 4.68D+01 101.9 + d= 0,ls=0.0,diis 5 -75.6664395511 -2.62D+00 4.86D-03 8.59D+00 108.2 + d= 0,ls=0.0,diis 6 -76.3924099871 -7.26D-01 2.99D-03 3.97D-01 114.3 + d= 0,ls=0.0,diis 7 -76.4386281909 -4.62D-02 6.68D-04 1.44D-02 120.2 + d= 0,ls=0.0,diis 8 -76.4398791046 -1.25D-03 1.54D-04 3.57D-04 126.0 + d= 0,ls=0.0,diis 9 -76.4399264871 -4.74D-05 2.78D-05 1.54D-05 131.9 + d= 0,ls=0.0,diis 10 -76.4399284507 -1.96D-06 8.25D-06 6.73D-07 137.9 + d= 0,ls=0.0,diis 11 -76.4399285509 -1.00D-07 8.14D-07 7.94D-09 143.7 - Total DFT energy = -76.439926534090 - One electron energy = -123.030124801810 - Coulomb energy = 46.727658755223 - Exchange-Corr. energy = -9.315498816808 + Total DFT energy = -76.439928550939 + One electron energy = -123.030262902632 + Coulomb energy = 46.727809986040 + Exchange-Corr. energy = -9.315513963651 Nuclear repulsion energy = 9.178039605769 Dispersion correction = -0.000001276465 - Numeric. integr. density = 9.999999670045 + Numeric. integr. density = 10.000002625243 + + Total iterative time = 68.0s - Total iterative time = 13.7s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 4.0 4.0 a" 1.0 1.0 - + center of mass -------------- @@ -1299,48 +1296,65 @@ task dft 1.088464700340 5.401312141642 0.000000000000 0.000000000000 0.000000000000 2.200147089833 - Task times cpu: 13.9s wall: 13.9s - - + Task times cpu: 68.1s wall: 68.1s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 752 722 6.51e+04 4507 3.75e+04 0 0 5520 +number of processes/call 1.05e+14 1.22e+15 4.24e+13 0.00e+00 0.00e+00 +bytes total: 4.20e+08 9.53e+07 2.36e+08 0.00e+00 0.00e+00 4.42e+04 +bytes remote: 1.77e+07 7.01e+06 1.24e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 6480000 bytes + MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +heap block 'gridpts', handle 87, address 0x7fc035403328: + type of elements: double precision + number of elements: 19386343 + address of client space: 0x7fc035403380 + index for client space: 17557368179417 + total number of bytes: 155090840 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 0 0 - maximum number of blocks 18 62 - current total bytes 0 0 - maximum total bytes 1093840 22516424 - maximum total K-bytes 1094 22517 - maximum total M-bytes 2 23 - - + current number of blocks 1 0 + maximum number of blocks 19 58 + current total bytes 155090840 0 + maximum total bytes 156479704 22516408 + maximum total K-bytes 156480 22517 + maximum total M-bytes 157 23 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + + E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, - J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev, C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, - K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, - J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond, V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, - B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, @@ -1349,35 +1363,34 @@ MA usage statistics: R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, - A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, - D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński, A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, and R. J. Harrison "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 - + AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, - N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, - J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, - A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, - S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, - V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, - J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, - A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, - D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, - A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, - M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, - J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, - J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, - M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, - J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, - R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, - K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, + A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, + O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, + Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, + T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, + G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, + K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, + T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, + E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, + R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 45.3s wall: 45.3s + Total times cpu: 143.8s wall: 143.8s diff --git a/QA/tests/ethanol/ethanol_ti.tst b/QA/tests/ethanol/ethanol_ti.tst index 00fec858cc..f9bb539975 100644 --- a/QA/tests/ethanol/ethanol_ti.tst +++ b/QA/tests/ethanol/ethanol_ti.tst @@ -2,29 +2,29 @@ Iteration = 0 Energy = 0.000E+00 Iteration = 0 -Energy = -8.944E+03 +Energy = -8.957E+03 Iteration = 0 -Energy = -8.948E+03 +Energy = -8.961E+03 Iteration = 0 -Energy = -8.942E+03 +Energy = -8.955E+03 Iteration = 0 -Energy = -8.942E+03 +Energy = -8.957E+03 Iteration = 0 -Energy = -8.945E+03 +Energy = -8.957E+03 Iteration = 0 -Energy = -8.942E+03 +Energy = -8.956E+03 Iteration = 0 -Energy = -8.946E+03 +Energy = -8.959E+03 Iteration = 0 -Energy = -8.951E+03 +Energy = -8.964E+03 Iteration = 0 -Energy = -8.943E+03 +Energy = -8.957E+03 diff --git a/QA/tests/libxc-h2o-camb3lyp-pol/libxc-h2o-camb3lyp-pol.out b/QA/tests/libxc-h2o-camb3lyp-pol/libxc-h2o-camb3lyp-pol.out index e288c324fe..9cc5a8e663 100644 --- a/QA/tests/libxc-h2o-camb3lyp-pol/libxc-h2o-camb3lyp-pol.out +++ b/QA/tests/libxc-h2o-camb3lyp-pol/libxc-h2o-camb3lyp-pol.out @@ -1,6 +1,5 @@ - argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/libxc-h2o-camb3lyp-pol/libxc-h2o-camb3lyp-pol.nw - NWChem w/ OpenMP: maximum threads = 1 - + argument 1 = /data/edo/nwchem/nwchem-cache1/QA/tests/libxc-h2o-camb3lyp-pol/libxc-h2o-camb3lyp-pol.nw + ============================== echo of input deck ============================== @@ -37,26 +36,26 @@ task dft property - - - Northwest Computational Chemistry Package (NWChem) 7.3.1 + + + Northwest Computational Chemistry Package (NWChem) 7.0.1 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2025 + + Copyright (c) 1994-2020 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -72,21 +71,21 @@ task dft property Job information --------------- - hostname = mica - program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem - date = Mon Jan 26 23:16:00 2026 + hostname = durian + program = /data/edo/nwchem/nwchem-cache1/bin/LINUX64/nwchem + date = Thu Jul 1 11:20:13 2021 - compiled = Mon_Jan_26_20:52:02_2026 - source = /data/edo/nwchem/nwchem_libstdcpp-error - nwchem branch = 7.3.1 - nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 - ga revision = 5.9.2 + compiled = Thu_Jul_01_11:01:47_2021 + source = /data/edo/nwchem/nwchem-cache1 + nwchem branch = 7.0.0 + nwchem revision = fe2d80d29e + ga revision = 5.8.0 use scalapack = T - input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/libxc-h2o-camb3lyp-pol/libxc-h2o-camb3lyp-pol.nw + input = /data/edo/nwchem/nwchem-cache1/QA/tests/libxc-h2o-camb3lyp-pol/libxc-h2o-camb3lyp-pol.nw prefix = libxc-h2o-camb3lyp-pol. data base = ./libxc-h2o-camb3lyp-pol.db status = startup - nproc = 4 + nproc = 1 time left = -1s @@ -94,27 +93,27 @@ task dft property Memory information ------------------ - heap = 26214396 doubles = 200.0 Mbytes - stack = 26214401 doubles = 200.0 Mbytes - global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857597 doubles = 800.0 Mbytes + heap = 13107194 doubles = 100.0 Mbytes + stack = 13107199 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428793 doubles = 400.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) @@ -124,27 +123,27 @@ task dft property ------ auto-z ------ - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.11726921 2 H 1.0000 0.75698224 0.00000000 -0.46907685 3 H 1.0000 -0.75698224 0.00000000 -0.46907685 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 9.1920946687 @@ -153,33 +152,33 @@ task dft property X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.95751 2 Stretch 1 3 0.95751 3 Bend 2 1 3 104.47845 - - + + XYZ format geometry ------------------- 3 @@ -187,7 +186,7 @@ task dft property O 0.00000000 0.00000000 0.11726921 H 0.75698224 0.00000000 -0.46907685 H -0.75698224 0.00000000 -0.46907685 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -222,11 +221,11 @@ task dft property * aug-cc-pvdz on all atoms - + NWChem DFT Module ----------------- - - + + Basis "ao basis" -> "ao basis" (spherical) ----- O (Oxygen) @@ -241,7 +240,7 @@ task dft property 1 S 1.32700000E+01 0.448719 1 S 5.02500000E+00 0.270952 1 S 1.01300000E+00 0.015458 - + 2 S 1.17200000E+04 -0.000160 2 S 1.75900000E+03 -0.001263 2 S 4.00800000E+02 -0.006267 @@ -250,23 +249,23 @@ task dft property 2 S 1.32700000E+01 -0.165411 2 S 5.02500000E+00 -0.116955 2 S 1.01300000E+00 0.557368 - + 3 S 3.02300000E-01 1.000000 - + 4 S 7.89600000E-02 1.000000 - + 5 P 1.77000000E+01 0.043018 5 P 3.85400000E+00 0.228913 5 P 1.04600000E+00 0.508728 - + 6 P 2.75300000E-01 1.000000 - + 7 P 6.85600000E-02 1.000000 - + 8 D 1.18500000E+00 1.000000 - + 9 D 3.32000000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -274,15 +273,15 @@ task dft property 1 S 1.30100000E+01 0.019685 1 S 1.96200000E+00 0.137977 1 S 4.44600000E-01 0.478148 - + 2 S 1.22000000E-01 1.000000 - + 3 S 2.97400000E-02 1.000000 - + 4 P 7.27000000E-01 1.000000 - + 5 P 1.41000000E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (spherical) @@ -305,15 +304,15 @@ task dft property Symmetry analysis of basis -------------------------- - + a1 18 a2 4 b1 12 b2 7 - + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -332,20 +331,20 @@ task dft property Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 5.1.5 Hartree-Fock (Exact) Exchange 1.000 hyb_gga_xc_cam_b3lyp 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.19 Beta : 0.46 Gamma : 0.33 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -354,11 +353,11 @@ task dft property Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 9.0 434 - H 0.35 45 12.0 434 + H 0.35 45 11.0 434 Grid pruning is: on Number of quadrature shells: 94 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -373,7 +372,7 @@ task dft property dE on: start ASAP start dE off: 2 iters 100 iters 100 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -382,12 +381,12 @@ task dft property XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.76548395 - + Non-variational initial energy ------------------------------ @@ -396,410 +395,409 @@ task dft property 2-e energy = 36.525787 HOMO = -0.482989 LUMO = 0.012026 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 a1 9 b2 10 a1 11 b1 12 b1 13 a1 14 a2 15 a1 - + Time after variat. SCF: 0.2 Time prior to 1st pass: 0.2 - Local filesystem for scratch_dir Grid_pts file = ./libxc-h2o-camb3lyp-pol.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 3148677 + Max. records in memory = 16 Max. recs in file = ********* Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.15 26152124 - Stack Space remaining (MW): 26.21 26214044 + Heap Space remaining (MW): 6.62 6618458 + Stack Space remaining (MW): 13.11 13106836 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.3784640248 -8.56D+01 1.55D-02 3.56D-01 0.3 - d= 0,ls=0.0,diis 2 -76.3797263375 -1.26D-03 5.94D-03 4.12D-01 0.3 - d= 0,ls=0.0,diis 3 -76.4157485465 -3.60D-02 7.56D-04 5.59D-03 0.4 - d= 0,ls=0.0,diis 4 -76.4162632617 -5.15D-04 1.33D-04 8.45D-05 0.4 - d= 0,ls=0.0,diis 5 -76.4162724213 -9.16D-06 3.25D-05 9.61D-07 0.4 - d= 0,ls=0.0,diis 6 -76.4162726651 -2.44D-07 4.27D-06 9.15D-09 0.5 + d= 0,ls=0.0,diis 1 -76.3784625419 -8.56D+01 1.55D-02 3.56D-01 0.5 + d= 0,ls=0.0,diis 2 -76.3797246803 -1.26D-03 5.94D-03 4.12D-01 0.8 + d= 0,ls=0.0,diis 3 -76.4157473024 -3.60D-02 7.56D-04 5.59D-03 1.1 + d= 0,ls=0.0,diis 4 -76.4162620157 -5.15D-04 1.33D-04 8.45D-05 1.4 + d= 0,ls=0.0,diis 5 -76.4162711751 -9.16D-06 3.25D-05 9.61D-07 1.6 + d= 0,ls=0.0,diis 6 -76.4162714189 -2.44D-07 4.27D-06 9.15D-09 1.9 - Total DFT energy = -76.416272665118 - One electron energy = -122.945030806398 - Coulomb energy = 46.631910862202 - Exchange-Corr. energy = -9.295247389579 + Total DFT energy = -76.416271418903 + One electron energy = -122.945024818037 + Coulomb energy = 46.631904261408 + Exchange-Corr. energy = -9.295245530930 Nuclear repulsion energy = 9.192094668657 - Numeric. integr. density = 10.000001827785 + Numeric. integr. density = 9.999999202674 + + Total iterative time = 1.7s - Total iterative time = 0.3s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 - - + + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.923253D+01 Symmetry=a1 - MO Center= 5.8D-19, 2.7D-22, 1.2D-01, r^2= 1.5D-02 + MO Center= 6.4D-18, 2.7D-22, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.004442 1 O s - - Vector 2 Occ=2.000000D+00 E=-1.103975D+00 Symmetry=a1 - MO Center= -1.1D-17, 7.2D-33, -8.0D-02, r^2= 5.0D-01 + + Vector 2 Occ=2.000000D+00 E=-1.103974D+00 Symmetry=a1 + MO Center= 1.7D-16, 5.5D-18, -8.0D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.447604 1 O s 3 0.344780 1 O s + 2 0.447603 1 O s 3 0.344781 1 O s 24 0.216693 2 H s 33 0.216693 3 H s - 7 -0.110367 1 O pz 4 0.058714 1 O s + 7 -0.110366 1 O pz 4 0.058715 1 O s 27 -0.036809 2 H px 36 0.036809 3 H px - - Vector 3 Occ=2.000000D+00 E=-6.096255D-01 Symmetry=b1 - MO Center= -2.4D-16, -5.5D-18, -9.3D-02, r^2= 7.7D-01 + + Vector 3 Occ=2.000000D+00 E=-6.096250D-01 Symmetry=b1 + MO Center= -1.7D-16, 1.9D-31, -9.3D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.517740 1 O px 24 0.361346 2 H s - 33 -0.361346 3 H s 8 0.143761 1 O px + 5 0.517739 1 O px 24 0.361347 2 H s + 33 -0.361347 3 H s 8 0.143761 1 O px 25 0.143430 2 H s 34 -0.143430 3 H s - 22 -0.043687 1 O d 1 29 0.031542 2 H pz + 22 -0.043686 1 O d 1 29 0.031542 2 H pz 38 -0.031542 3 H pz 17 0.026577 1 O d 1 - - Vector 4 Occ=2.000000D+00 E=-4.682977D-01 Symmetry=a1 - MO Center= -6.1D-16, -4.8D-16, 1.8D-01, r^2= 7.4D-01 + + Vector 4 Occ=2.000000D+00 E=-4.682979D-01 Symmetry=a1 + MO Center= -8.1D-18, 1.8D-31, 1.8D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.554772 1 O pz 3 0.329947 1 O s - 10 0.293455 1 O pz 24 -0.207010 2 H s - 33 -0.207010 3 H s 2 0.164671 1 O s - 4 0.118300 1 O s 25 -0.074989 2 H s - 34 -0.074989 3 H s 13 0.047161 1 O pz - - Vector 5 Occ=2.000000D+00 E=-3.922855D-01 Symmetry=b2 - MO Center= -8.0D-17, 5.6D-18, 7.2D-02, r^2= 7.2D-01 + 7 0.554772 1 O pz 3 0.329946 1 O s + 10 0.293455 1 O pz 24 -0.207011 2 H s + 33 -0.207011 3 H s 2 0.164672 1 O s + 4 0.118299 1 O s 25 -0.074988 2 H s + 34 -0.074988 3 H s 13 0.047161 1 O pz + + Vector 5 Occ=2.000000D+00 E=-3.922863D-01 Symmetry=b2 + MO Center= -1.2D-16, 7.2D-17, 7.2D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.634248 1 O py 9 0.416386 1 O py - 12 0.089327 1 O py 31 0.029146 2 H py - 40 0.029146 3 H py 28 0.027306 2 H py + 6 0.634248 1 O py 9 0.416385 1 O py + 12 0.089327 1 O py 31 0.029145 2 H py + 40 0.029145 3 H py 28 0.027306 2 H py 37 0.027306 3 H py - - Vector 6 Occ=0.000000D+00 E= 3.092385D-03 Symmetry=a1 - MO Center= 1.3D-14, 2.3D-15, -7.7D-01, r^2= 8.9D+00 + + Vector 6 Occ=0.000000D+00 E= 3.093891D-03 Symmetry=a1 + MO Center= -1.2D-14, -4.5D-17, -7.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.886675 1 O s 26 -0.667684 2 H s - 35 -0.667684 3 H s 25 -0.335751 2 H s - 34 -0.335751 3 H s 3 0.244955 1 O s - 10 -0.131112 1 O pz 7 -0.111845 1 O pz - 2 0.100586 1 O s 13 -0.093702 1 O pz - - Vector 7 Occ=0.000000D+00 E= 4.022061D-02 Symmetry=b1 - MO Center= 2.5D-15, 7.4D-16, -7.7D-01, r^2= 1.4D+01 + 4 0.886580 1 O s 26 -0.667668 2 H s + 35 -0.667668 3 H s 25 -0.335715 2 H s + 34 -0.335715 3 H s 3 0.244945 1 O s + 10 -0.131107 1 O pz 7 -0.111847 1 O pz + 2 0.100588 1 O s 13 -0.093683 1 O pz + + Vector 7 Occ=0.000000D+00 E= 4.022307D-02 Symmetry=b1 + MO Center= 1.1D-14, 6.9D-31, -7.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.698202 2 H s 35 -2.698202 3 H s - 11 -0.651747 1 O px 25 0.471721 2 H s - 34 -0.471721 3 H s 8 -0.151994 1 O px - 5 -0.118690 1 O px 32 0.076022 2 H pz - 41 -0.076022 3 H pz 30 -0.041871 2 H px - - Vector 8 Occ=0.000000D+00 E= 1.289012D-01 Symmetry=a1 - MO Center= -1.6D-14, 2.9D-17, 2.2D-01, r^2= 9.1D+00 + 26 2.698136 2 H s 35 -2.698136 3 H s + 11 -0.651673 1 O px 25 0.471646 2 H s + 34 -0.471646 3 H s 8 -0.151982 1 O px + 5 -0.118694 1 O px 32 0.076003 2 H pz + 41 -0.076003 3 H pz 30 -0.041854 2 H px + + Vector 8 Occ=0.000000D+00 E= 1.289031D-01 Symmetry=a1 + MO Center= 6.7D-15, 1.2D-16, 2.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.837598 1 O s 13 -1.590917 1 O pz - 25 -1.411168 2 H s 34 -1.411168 3 H s - 26 -0.780163 2 H s 35 -0.780163 3 H s - 30 0.331999 2 H px 39 -0.331999 3 H px - 3 0.264769 1 O s 7 0.235904 1 O pz - - Vector 9 Occ=0.000000D+00 E= 1.512375D-01 Symmetry=b2 - MO Center= 2.8D-17, -2.0D-15, 3.2D-01, r^2= 6.1D+00 + 4 3.837474 1 O s 13 -1.590945 1 O pz + 25 -1.411143 2 H s 34 -1.411143 3 H s + 26 -0.780139 2 H s 35 -0.780139 3 H s + 30 0.331981 2 H px 39 -0.331981 3 H px + 3 0.264767 1 O s 7 0.235903 1 O pz + + Vector 9 Occ=0.000000D+00 E= 1.512374D-01 Symmetry=b2 + MO Center= -3.6D-15, -2.3D-15, 3.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.357365 1 O py 9 -0.258862 1 O py - 6 -0.224357 1 O py 31 -0.213735 2 H py + 12 1.357364 1 O py 9 -0.258861 1 O py + 6 -0.224356 1 O py 31 -0.213735 2 H py 40 -0.213735 3 H py 20 -0.044930 1 O d -1 - - Vector 10 Occ=0.000000D+00 E= 1.645262D-01 Symmetry=a1 - MO Center= -2.1D-14, -5.3D-16, -8.0D-02, r^2= 7.5D+00 + + Vector 10 Occ=0.000000D+00 E= 1.645274D-01 Symmetry=a1 + MO Center= 2.2D-16, -3.5D-16, -8.0D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.642804 1 O s 13 0.862983 1 O pz - 26 -0.591181 2 H s 35 -0.591181 3 H s - 32 -0.345115 2 H pz 41 -0.345115 3 H pz - 30 0.324952 2 H px 39 -0.324952 3 H px - 2 -0.186484 1 O s 3 -0.181553 1 O s - - Vector 11 Occ=0.000000D+00 E= 1.850803D-01 Symmetry=b1 - MO Center= 1.5D-14, 7.1D-30, -4.4D-01, r^2= 1.0D+01 + 4 1.642920 1 O s 13 0.862924 1 O pz + 26 -0.591215 2 H s 35 -0.591215 3 H s + 32 -0.345120 2 H pz 41 -0.345120 3 H pz + 30 0.324963 2 H px 39 -0.324963 3 H px + 2 -0.186487 1 O s 3 -0.181550 1 O s + + Vector 11 Occ=0.000000D+00 E= 1.850838D-01 Symmetry=b1 + MO Center= -2.4D-15, 3.4D-29, -4.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.808728 2 H s 35 -2.808728 3 H s - 11 -2.394717 1 O px 25 1.738241 2 H s - 34 -1.738241 3 H s 30 -0.594644 2 H px - 39 -0.594644 3 H px 32 0.567449 2 H pz - 41 -0.567449 3 H pz 5 0.294634 1 O px - - Vector 12 Occ=0.000000D+00 E= 2.146399D-01 Symmetry=b1 - MO Center= 2.8D-15, 2.3D-31, 2.1D-01, r^2= 4.9D+00 + 26 2.808746 2 H s 35 -2.808746 3 H s + 11 -2.394642 1 O px 25 1.738146 2 H s + 34 -1.738146 3 H s 30 -0.594641 2 H px + 39 -0.594641 3 H px 32 0.567444 2 H pz + 41 -0.567444 3 H pz 5 0.294639 1 O px + + Vector 12 Occ=0.000000D+00 E= 2.146403D-01 Symmetry=b1 + MO Center= 7.2D-15, 4.7D-16, 2.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.925809 1 O px 25 -1.830870 2 H s - 34 1.830870 3 H s 26 -0.683999 2 H s - 35 0.683999 3 H s 8 0.331758 1 O px - 32 0.222306 2 H pz 41 -0.222306 3 H pz - 24 -0.197576 2 H s 33 0.197576 3 H s - - Vector 13 Occ=0.000000D+00 E= 2.626930D-01 Symmetry=a1 - MO Center= -2.0D-15, 7.2D-17, -1.6D-01, r^2= 4.7D+00 + 11 1.925882 1 O px 25 -1.830914 2 H s + 34 1.830914 3 H s 26 -0.684103 2 H s + 35 0.684103 3 H s 8 0.331758 1 O px + 32 0.222292 2 H pz 41 -0.222292 3 H pz + 24 -0.197575 2 H s 33 0.197575 3 H s + + Vector 13 Occ=0.000000D+00 E= 2.626934D-01 Symmetry=a1 + MO Center= -5.5D-15, 3.9D-15, -1.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.572719 1 O s 25 -2.318732 2 H s - 34 -2.318732 3 H s 13 -0.593205 1 O pz - 32 -0.491123 2 H pz 41 -0.491123 3 H pz - 26 -0.337291 2 H s 35 -0.337291 3 H s - 30 -0.313677 2 H px 39 0.313677 3 H px - - Vector 14 Occ=0.000000D+00 E= 3.163959D-01 Symmetry=a2 - MO Center= 7.1D-18, -7.6D-16, -5.1D-01, r^2= 3.9D+00 + 4 4.572716 1 O s 25 -2.318721 2 H s + 34 -2.318721 3 H s 13 -0.593199 1 O pz + 32 -0.491126 2 H pz 41 -0.491126 3 H pz + 26 -0.337297 2 H s 35 -0.337297 3 H s + 30 -0.313678 2 H px 39 0.313678 3 H px + + Vector 14 Occ=0.000000D+00 E= 3.163960D-01 Symmetry=a2 + MO Center= 3.6D-15, -2.7D-16, -5.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.115138 2 H py 40 -1.115138 3 H py 19 -0.096814 1 O d -2 14 0.036673 1 O d -2 - - Vector 15 Occ=0.000000D+00 E= 3.306024D-01 Symmetry=a1 - MO Center= -2.8D-15, -2.5D-17, -1.4D-01, r^2= 4.9D+00 + + Vector 15 Occ=0.000000D+00 E= 3.306027D-01 Symmetry=a1 + MO Center= -7.0D-15, -7.8D-16, -1.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.585503 1 O s 25 -2.367303 2 H s - 34 -2.367303 3 H s 13 -1.912709 1 O pz - 10 -0.720611 1 O pz 32 0.651923 2 H pz - 41 0.651923 3 H pz 30 0.389813 2 H px - 39 -0.389813 3 H px 26 -0.341343 2 H s - + 4 4.585521 1 O s 25 -2.367307 2 H s + 34 -2.367307 3 H s 13 -1.912712 1 O pz + 10 -0.720610 1 O pz 32 0.651923 2 H pz + 41 0.651923 3 H pz 30 0.389809 2 H px + 39 -0.389809 3 H px 26 -0.341348 2 H s + Vector 16 Occ=0.000000D+00 E= 3.603059D-01 Symmetry=b2 - MO Center= 1.7D-15, 9.2D-17, -3.7D-01, r^2= 4.2D+00 + MO Center= -1.3D-17, -6.1D-16, -3.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.230605 1 O py 31 -1.181666 2 H py 40 -1.181666 3 H py 9 0.603246 1 O py 6 0.171317 1 O py 20 -0.042779 1 O d -1 - - Vector 17 Occ=0.000000D+00 E= 4.752093D-01 Symmetry=b1 - MO Center= 8.1D-16, 1.5D-16, -3.9D-01, r^2= 5.3D+00 + + Vector 17 Occ=0.000000D+00 E= 4.752100D-01 Symmetry=b1 + MO Center= 2.5D-15, -1.3D-16, -3.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.189082 1 O px 30 -2.079026 2 H px - 39 -2.079026 3 H px 32 -1.159939 2 H pz - 41 1.159939 3 H pz 26 -0.950354 2 H s - 35 0.950354 3 H s 25 0.871070 2 H s - 34 -0.871070 3 H s 8 0.220158 1 O px - - Vector 18 Occ=0.000000D+00 E= 5.478235D-01 Symmetry=a1 - MO Center= 1.0D-12, -1.4D-15, -6.1D-01, r^2= 4.8D+00 + 11 2.189076 1 O px 30 -2.079054 2 H px + 39 -2.079054 3 H px 32 -1.159927 2 H pz + 41 1.159927 3 H pz 26 -0.950362 2 H s + 35 0.950362 3 H s 25 0.871135 2 H s + 34 -0.871135 3 H s 8 0.220144 1 O px + + Vector 18 Occ=0.000000D+00 E= 5.478249D-01 Symmetry=a1 + MO Center= 7.6D-15, -4.2D-18, -6.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.394412 1 O s 25 -3.023207 2 H s - 34 -3.023207 3 H s 3 2.566242 1 O s - 30 1.304194 2 H px 39 -1.304194 3 H px + 4 5.394446 1 O s 25 -3.023219 2 H s + 34 -3.023219 3 H s 3 2.566242 1 O s + 30 1.304196 2 H px 39 -1.304196 3 H px 32 -1.151884 2 H pz 41 -1.151884 3 H pz - 26 -0.576359 2 H s 35 -0.576359 3 H s - - Vector 19 Occ=0.000000D+00 E= 5.676617D-01 Symmetry=b1 - MO Center= -1.1D-12, -7.2D-17, -3.8D-01, r^2= 5.1D+00 + 26 -0.576366 2 H s 35 -0.576366 3 H s + + Vector 19 Occ=0.000000D+00 E= 5.676630D-01 Symmetry=b1 + MO Center= -2.1D-14, -1.1D-30, -3.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 7.529938 2 H s 34 -7.529938 3 H s - 30 -3.169713 2 H px 39 -3.169713 3 H px - 11 -2.088555 1 O px 32 1.552633 2 H pz - 41 -1.552633 3 H pz 8 -1.498757 1 O px - 26 1.418483 2 H s 35 -1.418483 3 H s - - Vector 20 Occ=0.000000D+00 E= 6.773914D-01 Symmetry=b1 - MO Center= 1.3D-14, -3.3D-30, -1.3D-01, r^2= 3.3D+00 + 25 7.529926 2 H s 34 -7.529926 3 H s + 30 -3.169692 2 H px 39 -3.169692 3 H px + 11 -2.088585 1 O px 32 1.552645 2 H pz + 41 -1.552645 3 H pz 8 -1.498758 1 O px + 26 1.418512 2 H s 35 -1.418512 3 H s + + Vector 20 Occ=0.000000D+00 E= 6.773916D-01 Symmetry=b1 + MO Center= -4.0D-14, -6.7D-17, -1.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 4.692611 2 H s 34 -4.692611 3 H s - 11 -1.801865 1 O px 30 -1.110204 2 H px - 39 -1.110204 3 H px 8 -0.724149 1 O px - 22 -0.654193 1 O d 1 26 0.495694 2 H s - 35 -0.495694 3 H s 24 -0.444882 2 H s - - Vector 21 Occ=0.000000D+00 E= 7.956309D-01 Symmetry=a1 - MO Center= 1.3D-14, -5.1D-15, -2.6D-01, r^2= 2.9D+00 + 25 4.692637 2 H s 34 -4.692637 3 H s + 11 -1.801881 1 O px 30 -1.110212 2 H px + 39 -1.110212 3 H px 8 -0.724153 1 O px + 22 -0.654193 1 O d 1 26 0.495710 2 H s + 35 -0.495710 3 H s 24 -0.444881 2 H s + + Vector 21 Occ=0.000000D+00 E= 7.956311D-01 Symmetry=a1 + MO Center= 3.5D-14, -8.3D-18, -2.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.455539 1 O s 25 -3.681435 2 H s - 34 -3.681435 3 H s 13 -1.355010 1 O pz - 3 1.196587 1 O s 23 0.685929 1 O d 2 - 24 0.544423 2 H s 33 0.544423 3 H s - 32 -0.387714 2 H pz 41 -0.387714 3 H pz - - Vector 22 Occ=0.000000D+00 E= 9.626856D-01 Symmetry=b2 - MO Center= -1.5D-14, -5.9D-15, 4.1D-01, r^2= 2.0D+00 + 4 5.455550 1 O s 25 -3.681438 2 H s + 34 -3.681438 3 H s 13 -1.355012 1 O pz + 3 1.196588 1 O s 23 0.685929 1 O d 2 + 24 0.544422 2 H s 33 0.544422 3 H s + 32 -0.387715 2 H pz 41 -0.387715 3 H pz + + Vector 22 Occ=0.000000D+00 E= 9.626854D-01 Symmetry=b2 + MO Center= -1.5D-14, -3.4D-16, 4.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.091654 1 O d -1 12 -0.765218 1 O py - 31 0.576385 2 H py 40 0.576385 3 H py - 6 -0.244526 1 O py 9 0.055919 1 O py - - Vector 23 Occ=0.000000D+00 E= 9.758166D-01 Symmetry=a1 - MO Center= -9.4D-15, -2.9D-15, 4.1D-01, r^2= 2.0D+00 + 31 0.576384 2 H py 40 0.576384 3 H py + 6 -0.244527 1 O py 9 0.055920 1 O py + + Vector 23 Occ=0.000000D+00 E= 9.758164D-01 Symmetry=a1 + MO Center= -4.2D-15, 1.3D-17, 4.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.106283 1 O d 0 4 1.090947 1 O s - 25 -0.765836 2 H s 34 -0.765836 3 H s + 21 -1.106283 1 O d 0 4 1.090955 1 O s + 25 -0.765840 2 H s 34 -0.765840 3 H s 32 -0.699537 2 H pz 41 -0.699537 3 H pz - 3 0.638176 1 O s 13 0.499473 1 O pz - 10 -0.176091 1 O pz 7 0.169518 1 O pz - + 3 0.638177 1 O s 13 0.499472 1 O pz + 10 -0.176092 1 O pz 7 0.169519 1 O pz + Vector 24 Occ=0.000000D+00 E= 1.011234D+00 Symmetry=a2 - MO Center= 1.5D-14, -2.1D-15, -1.8D-02, r^2= 2.1D+00 + MO Center= 1.6D-14, -1.4D-15, -1.8D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.222812 1 O d -2 31 -0.770196 2 H py 40 0.770196 3 H py 28 0.043728 2 H py 37 -0.043728 3 H py - + Vector 25 Occ=0.000000D+00 E= 1.125707D+00 Symmetry=a1 - MO Center= 2.4D-15, -2.0D-17, -1.6D-01, r^2= 2.0D+00 + MO Center= 4.4D-15, -5.4D-17, -1.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.512859 1 O s 25 -2.528661 2 H s - 34 -2.528661 3 H s 3 1.525207 1 O s - 10 -1.264677 1 O pz 13 -0.789861 1 O pz - 23 -0.765207 1 O d 2 30 0.723106 2 H px - 39 -0.723106 3 H px 7 0.574023 1 O pz - - Vector 26 Occ=0.000000D+00 E= 1.255407D+00 Symmetry=b2 - MO Center= -7.6D-15, 1.6D-14, -2.1D-01, r^2= 1.6D+00 + 4 3.512863 1 O s 25 -2.528662 2 H s + 34 -2.528662 3 H s 3 1.525203 1 O s + 10 -1.264677 1 O pz 13 -0.789862 1 O pz + 23 -0.765207 1 O d 2 30 0.723105 2 H px + 39 -0.723105 3 H px 7 0.574023 1 O pz + + Vector 26 Occ=0.000000D+00 E= 1.255406D+00 Symmetry=b2 + MO Center= -6.7D-15, 1.2D-16, -2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.632738 1 O py 6 -0.953252 1 O py 31 -0.626389 2 H py 40 -0.626389 3 H py - 20 -0.451563 1 O d -1 12 0.171242 1 O py - + 20 -0.451564 1 O d -1 12 0.171243 1 O py + Vector 27 Occ=0.000000D+00 E= 1.281297D+00 Symmetry=b1 - MO Center= 2.5D-15, 1.8D-15, 2.7D-01, r^2= 2.0D+00 + MO Center= 3.1D-14, 1.5D-15, 2.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 4.761488 2 H s 34 -4.761488 3 H s - 8 -2.056660 1 O px 30 -1.350493 2 H px + 8 -2.056658 1 O px 30 -1.350493 2 H px 39 -1.350493 3 H px 32 1.167265 2 H pz - 41 -1.167265 3 H pz 11 -1.147666 1 O px - 22 0.775404 1 O d 1 5 0.606252 1 O px - + 41 -1.167265 3 H pz 11 -1.147668 1 O px + 22 0.775405 1 O d 1 5 0.606252 1 O px + Vector 28 Occ=0.000000D+00 E= 1.375494D+00 Symmetry=a1 - MO Center= 1.6D-15, -1.1D-16, 2.4D-01, r^2= 1.7D+00 + MO Center= -3.1D-14, 1.8D-16, 2.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 -1.572588 1 O pz 4 1.431330 1 O s - 24 -0.883683 2 H s 33 -0.883683 3 H s - 23 0.814404 1 O d 2 7 0.653032 1 O pz - 2 0.517465 1 O s 3 -0.440718 1 O s + 10 -1.572587 1 O pz 4 1.431332 1 O s + 24 -0.883682 2 H s 33 -0.883682 3 H s + 23 0.814403 1 O d 2 7 0.653032 1 O pz + 2 0.517466 1 O s 3 -0.440720 1 O s 25 -0.289658 2 H s 34 -0.289658 3 H s - + Vector 29 Occ=0.000000D+00 E= 1.805713D+00 Symmetry=b1 - MO Center= 1.6D-14, -3.4D-16, -3.0D-01, r^2= 1.7D+00 + MO Center= 3.0D-15, -7.8D-20, -3.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.042526 1 O px 25 -0.796642 2 H s - 34 0.796642 3 H s 8 0.778226 1 O px - 22 0.672429 1 O d 1 29 0.659138 2 H pz - 38 -0.659138 3 H pz 32 -0.652137 2 H pz - 41 0.652137 3 H pz 27 0.494315 2 H px - + 11 1.042529 1 O px 25 -0.796647 2 H s + 34 0.796647 3 H s 8 0.778227 1 O px + 22 0.672428 1 O d 1 29 0.659137 2 H pz + 38 -0.659137 3 H pz 32 -0.652138 2 H pz + 41 0.652138 3 H pz 27 0.494316 2 H px + Vector 30 Occ=0.000000D+00 E= 1.821803D+00 Symmetry=a2 - MO Center= 7.2D-14, 2.5D-16, -2.6D-01, r^2= 1.5D+00 + MO Center= 6.2D-14, -1.5D-16, -2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 -0.947846 2 H py 37 0.947846 3 H py 19 0.877334 1 O d -2 31 0.088193 2 H py 40 -0.088193 3 H py 14 -0.071885 1 O d -2 - - Vector 31 Occ=0.000000D+00 E= 1.916269D+00 Symmetry=b2 - MO Center= -6.6D-14, 2.3D-17, -4.1D-01, r^2= 1.4D+00 + + Vector 31 Occ=0.000000D+00 E= 1.916270D+00 Symmetry=b2 + MO Center= -5.5D-14, -4.4D-17, -4.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.993673 2 H py 37 0.993673 3 H py 9 -0.786271 1 O py 20 0.701369 1 O d -1 12 0.173674 1 O py 31 -0.085309 2 H py 40 -0.085309 3 H py 15 -0.061775 1 O d -1 - + Vector 32 Occ=0.000000D+00 E= 2.178354D+00 Symmetry=a1 - MO Center= -4.1D-14, 5.2D-17, -2.1D-01, r^2= 1.6D+00 + MO Center= -2.5D-14, 5.7D-17, -2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.737544 1 O s 4 1.319831 1 O s - 21 -1.288731 1 O d 0 25 -1.064008 2 H s - 34 -1.064008 3 H s 29 -0.959253 2 H pz - 38 -0.959253 3 H pz 23 0.738512 1 O d 2 - 2 -0.655548 1 O s 27 -0.639411 2 H px - + 3 1.737539 1 O s 4 1.319828 1 O s + 21 -1.288731 1 O d 0 25 -1.064006 2 H s + 34 -1.064006 3 H s 29 -0.959254 2 H pz + 38 -0.959254 3 H pz 23 0.738512 1 O d 2 + 2 -0.655544 1 O s 27 -0.639410 2 H px + Vector 33 Occ=0.000000D+00 E= 2.215286D+00 Symmetry=b1 - MO Center= 3.4D-14, 7.8D-17, -3.5D-01, r^2= 1.4D+00 + MO Center= 1.9D-14, 4.3D-18, -3.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 2.579695 2 H s 34 -2.579695 3 H s - 8 -1.904101 1 O px 30 -1.208931 2 H px - 39 -1.208931 3 H px 5 0.917127 1 O px + 25 2.579693 2 H s 34 -2.579693 3 H s + 8 -1.904097 1 O px 30 -1.208930 2 H px + 39 -1.208930 3 H px 5 0.917127 1 O px 27 0.710676 2 H px 36 0.710676 3 H px - 24 0.643416 2 H s 33 -0.643416 3 H s - - Vector 34 Occ=0.000000D+00 E= 2.359965D+00 Symmetry=a1 - MO Center= -5.4D-16, 2.1D-17, -3.9D-01, r^2= 1.4D+00 + 24 0.643414 2 H s 33 -0.643414 3 H s + + Vector 34 Occ=0.000000D+00 E= 2.359966D+00 Symmetry=a1 + MO Center= 1.8D-15, 9.8D-18, -3.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.041692 1 O s 2 -1.618470 1 O s - 4 1.394737 1 O s 25 -0.997345 2 H s - 34 -0.997345 3 H s 1 -0.720218 1 O s - 29 0.586862 2 H pz 30 0.585147 2 H px - 38 0.586862 3 H pz 39 -0.585147 3 H px - + 3 2.041687 1 O s 2 -1.618469 1 O s + 4 1.394736 1 O s 25 -0.997344 2 H s + 34 -0.997344 3 H s 1 -0.720217 1 O s + 29 0.586859 2 H pz 30 0.585147 2 H px + 38 0.586859 3 H pz 39 -0.585147 3 H px + Vector 35 Occ=0.000000D+00 E= 2.471253D+00 Symmetry=b1 - MO Center= 8.2D-15, 1.0D-16, -2.2D-01, r^2= 1.6D+00 + MO Center= 5.7D-14, 6.6D-17, -2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 4.461466 2 H s 34 -4.461466 3 H s - 8 -3.798872 1 O px 24 2.186832 2 H s - 33 -2.186832 3 H s 22 -1.966386 1 O d 1 - 30 -1.313191 2 H px 39 -1.313191 3 H px - 11 -1.193075 1 O px 29 0.633525 2 H pz - + 25 4.461475 2 H s 34 -4.461475 3 H s + 8 -3.798877 1 O px 24 2.186833 2 H s + 33 -2.186833 3 H s 22 -1.966388 1 O d 1 + 30 -1.313194 2 H px 39 -1.313194 3 H px + 11 -1.193078 1 O px 29 0.633524 2 H pz + Vector 36 Occ=0.000000D+00 E= 2.716559D+00 Symmetry=a1 - MO Center= 1.8D-14, 4.5D-17, -1.4D-01, r^2= 1.7D+00 + MO Center= -2.2D-14, 5.3D-17, -1.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 5.736394 1 O s 4 4.452274 1 O s - 25 -3.226236 2 H s 34 -3.226236 3 H s - 10 -2.388538 1 O pz 24 -1.689310 2 H s - 33 -1.689310 3 H s 2 -1.394433 1 O s - 27 0.910997 2 H px 36 -0.910997 3 H px - + 3 5.736400 1 O s 4 4.452283 1 O s + 25 -3.226241 2 H s 34 -3.226241 3 H s + 10 -2.388539 1 O pz 24 -1.689310 2 H s + 33 -1.689310 3 H s 2 -1.394437 1 O s + 27 0.910996 2 H px 36 -0.910996 3 H px + Vector 37 Occ=0.000000D+00 E= 3.361833D+00 Symmetry=b2 - MO Center= 4.6D-15, 3.7D-17, 1.3D-01, r^2= 7.4D-01 + MO Center= 6.6D-16, 2.3D-17, 1.3D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.193618 1 O d -1 20 -0.678432 1 O d -1 @@ -807,45 +805,45 @@ task dft property 40 -0.307454 3 H py 9 0.164802 1 O py 28 0.108748 2 H py 37 0.108748 3 H py 6 -0.046048 1 O py - + Vector 38 Occ=0.000000D+00 E= 3.375768D+00 Symmetry=a1 - MO Center= -4.8D-16, 1.2D-17, 1.3D-01, r^2= 7.6D-01 + MO Center= 2.1D-16, 1.5D-17, 1.3D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.194172 1 O d 0 3 0.647071 1 O s + 16 1.194172 1 O d 0 3 0.647072 1 O s 21 -0.624142 1 O d 0 32 -0.320602 2 H pz - 41 -0.320602 3 H pz 4 0.264681 1 O s + 41 -0.320602 3 H pz 4 0.264682 1 O s 13 0.242381 1 O pz 25 -0.221908 2 H s 34 -0.221908 3 H s 2 -0.186537 1 O s - - Vector 39 Occ=0.000000D+00 E= 3.388676D+00 Symmetry=a2 - MO Center= -4.8D-15, 3.6D-17, 8.0D-02, r^2= 7.5D-01 + + Vector 39 Occ=0.000000D+00 E= 3.388675D+00 Symmetry=a2 + MO Center= -9.5D-16, -1.0D-16, 8.0D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.206249 1 O d -2 19 -0.706047 1 O d -2 31 0.333385 2 H py 40 -0.333385 3 H py 28 -0.130631 2 H py 37 0.130631 3 H py - + Vector 40 Occ=0.000000D+00 E= 3.697857D+00 Symmetry=a1 - MO Center= 1.3D-16, 8.0D-18, 2.3D-03, r^2= 8.6D-01 + MO Center= 8.5D-15, 4.9D-18, 2.3D-03, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 3.570567 1 O s 4 1.648343 1 O s - 10 -1.451850 1 O pz 25 -1.339148 2 H s - 34 -1.339148 3 H s 24 -1.280332 2 H s + 3 3.570565 1 O s 4 1.648342 1 O s + 10 -1.451850 1 O pz 25 -1.339147 2 H s + 34 -1.339147 3 H s 24 -1.280332 2 H s 33 -1.280332 3 H s 18 1.215938 1 O d 2 27 0.706795 2 H px 36 -0.706795 3 H px - - Vector 41 Occ=0.000000D+00 E= 3.963338D+00 Symmetry=b1 - MO Center= -2.1D-15, 1.4D-16, 4.0D-02, r^2= 8.7D-01 + + Vector 41 Occ=0.000000D+00 E= 3.963339D+00 Symmetry=b1 + MO Center= -2.2D-14, 1.6D-18, 4.0D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 -2.506329 2 H s 34 2.506329 3 H s - 8 2.457458 1 O px 24 -1.528998 2 H s + 25 -2.506327 2 H s 34 2.506327 3 H s + 8 2.457456 1 O px 24 -1.528998 2 H s 33 1.528998 3 H s 17 1.330184 1 O d 1 - 30 0.696805 2 H px 39 0.696805 3 H px - 27 0.676215 2 H px 36 0.676215 3 H px - + 30 0.696804 2 H px 39 0.696804 3 H px + 27 0.676216 2 H px 36 0.676216 3 H px + center of mass -------------- @@ -856,42 +854,42 @@ task dft property 2.197735387303 0.000000000000 0.000000000000 0.000000000000 6.322357589609 0.000000000000 0.000000000000 0.000000000000 4.124622202307 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 -0.744443 -0.372221 -0.372221 0.000000 - - 2 2 0 0 -3.379069 -3.735833 -3.735833 4.092598 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -5.815544 -2.907772 -2.907772 0.000000 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -4.841275 -3.402828 -3.402828 1.964381 - - Task times cpu: 0.3s wall: 0.3s - - + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.744440 -0.372220 -0.372220 0.000000 + + 2 2 0 0 -3.379074 -3.735836 -3.735836 4.092598 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -5.815539 -2.907770 -2.907770 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.841276 -3.402829 -3.402829 1.964381 + + + Task times cpu: 1.5s wall: 1.9s + + NWChem Input Module ------------------- - - + + NWChem Property Module ---------------------- - - - + + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -904,7 +902,7 @@ task dft property int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -923,20 +921,20 @@ task dft property Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 5.1.5 Hartree-Fock (Exact) Exchange 1.000 hyb_gga_xc_cam_b3lyp 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.19 Beta : 0.46 Gamma : 0.33 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -945,11 +943,11 @@ task dft property Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 9.0 434 - H 0.35 45 12.0 434 + H 0.35 45 11.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -964,7 +962,7 @@ task dft property dE on: start ASAP start dE off: 2 iters 100 iters 100 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -978,380 +976,379 @@ task dft property - Time after variat. SCF: 0.5 - Time prior to 1st pass: 0.5 - Local filesystem for scratch_dir + Time after variat. SCF: 2.0 + Time prior to 1st pass: 2.0 Grid_pts file = ./libxc-h2o-camb3lyp-pol.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 3148677 + Max. records in memory = 23 Max. recs in file = ********* Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.13 26127548 - Stack Space remaining (MW): 26.21 26214044 + Heap Space remaining (MW): 6.53 6532434 + Stack Space remaining (MW): 13.11 13106836 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4162726690 -8.56D+01 3.51D-07 1.57D-10 0.6 - d= 0,ls=0.0,diis 2 -76.4162726691 -5.94D-11 1.20D-07 4.72D-11 0.7 + d= 0,ls=0.0,diis 1 -76.4162714228 -8.56D+01 3.52D-07 1.57D-10 2.5 + d= 0,ls=0.0,diis 2 -76.4162714229 -5.95D-11 1.20D-07 4.72D-11 2.9 - Total DFT energy = -76.416272669068 - One electron energy = -122.944928312523 - Coulomb energy = 46.631791356769 - Exchange-Corr. energy = -9.295230381970 + Total DFT energy = -76.416271422861 + One electron energy = -122.944922329044 + Coulomb energy = 46.631784762137 + Exchange-Corr. energy = -9.295228524611 Nuclear repulsion energy = 9.192094668657 - Numeric. integr. density = 10.000001828028 + Numeric. integr. density = 9.999999202411 + + Total iterative time = 1.0s - Total iterative time = 0.1s - DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.923253D+01 - MO Center= 1.9D-16, 2.6D-19, 1.2D-01, r^2= 1.5D-02 + MO Center= -1.1D-14, -1.5D-14, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.004442 1 O s - - Vector 2 Occ=2.000000D+00 E=-1.103975D+00 - MO Center= 2.8D-13, -7.2D-17, -8.0D-02, r^2= 5.0D-01 + + Vector 2 Occ=2.000000D+00 E=-1.103974D+00 + MO Center= -1.9D-11, -1.6D-11, -8.0D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.447603 1 O s 3 0.344779 1 O s - 24 0.216693 2 H s 33 0.216693 3 H s - 7 -0.110368 1 O pz 4 0.058713 1 O s + 2 0.447603 1 O s 3 0.344780 1 O s + 24 0.216694 2 H s 33 0.216694 3 H s + 7 -0.110366 1 O pz 4 0.058714 1 O s 27 -0.036809 2 H px 36 0.036809 3 H px - - Vector 3 Occ=2.000000D+00 E=-6.096261D-01 - MO Center= -3.8D-12, -3.8D-17, -9.3D-02, r^2= 7.7D-01 + + Vector 3 Occ=2.000000D+00 E=-6.096255D-01 + MO Center= -6.1D-11, 6.8D-11, -9.3D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.517740 1 O px 24 0.361347 2 H s - 33 -0.361347 3 H s 8 0.143760 1 O px - 25 0.143432 2 H s 34 -0.143432 3 H s - 22 -0.043687 1 O d 1 29 0.031542 2 H pz + 5 0.517739 1 O px 24 0.361347 2 H s + 33 -0.361347 3 H s 8 0.143761 1 O px + 25 0.143431 2 H s 34 -0.143431 3 H s + 22 -0.043686 1 O d 1 29 0.031542 2 H pz 38 -0.031542 3 H pz 17 0.026577 1 O d 1 - - Vector 4 Occ=2.000000D+00 E=-4.682985D-01 - MO Center= 9.4D-13, 5.0D-16, 1.8D-01, r^2= 7.4D-01 + + Vector 4 Occ=2.000000D+00 E=-4.682987D-01 + MO Center= 1.5D-11, 3.8D-11, 1.8D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.554774 1 O pz 3 0.329945 1 O s + 7 0.554774 1 O pz 3 0.329944 1 O s 10 0.293456 1 O pz 24 -0.207009 2 H s - 33 -0.207009 3 H s 2 0.164670 1 O s - 4 0.118302 1 O s 25 -0.074987 2 H s + 33 -0.207009 3 H s 2 0.164671 1 O s + 4 0.118301 1 O s 25 -0.074987 2 H s 34 -0.074987 3 H s 13 0.047159 1 O pz - - Vector 5 Occ=2.000000D+00 E=-3.922854D-01 - MO Center= -2.8D-13, -2.3D-16, 7.2D-02, r^2= 7.2D-01 + + Vector 5 Occ=2.000000D+00 E=-3.922862D-01 + MO Center= 3.1D-11, -1.0D-10, 7.2D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.634247 1 O py 9 0.416385 1 O py + 6 0.634247 1 O py 9 0.416384 1 O py 12 0.089327 1 O py 31 0.029147 2 H py 40 0.029147 3 H py 28 0.027306 2 H py 37 0.027306 3 H py - - Vector 6 Occ=0.000000D+00 E= 3.092064D-03 - MO Center= -6.5D-08, -1.7D-15, -7.7D-01, r^2= 8.9D+00 + + Vector 6 Occ=0.000000D+00 E= 3.093450D-03 + MO Center= -2.2D-08, -2.2D-09, -7.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.886677 1 O s 26 -0.667684 2 H s - 35 -0.667684 3 H s 25 -0.335752 2 H s - 34 -0.335752 3 H s 3 0.244957 1 O s - 10 -0.131111 1 O pz 7 -0.111843 1 O pz - 2 0.100586 1 O s 13 -0.093698 1 O pz - - Vector 7 Occ=0.000000D+00 E= 4.022097D-02 - MO Center= 4.1D-08, -2.4D-16, -7.7D-01, r^2= 1.4D+01 + 4 0.886592 1 O s 26 -0.667670 2 H s + 35 -0.667670 3 H s 25 -0.335720 2 H s + 34 -0.335720 3 H s 3 0.244948 1 O s + 10 -0.131107 1 O pz 7 -0.111844 1 O pz + 2 0.100589 1 O s 13 -0.093681 1 O pz + + Vector 7 Occ=0.000000D+00 E= 4.022234D-02 + MO Center= 1.3D-08, 2.8D-10, -7.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.698190 2 H s 35 -2.698190 3 H s - 11 -0.651733 1 O px 25 0.471708 2 H s - 34 -0.471708 3 H s 8 -0.151992 1 O px - 5 -0.118691 1 O px 32 0.076018 2 H pz - 41 -0.076018 3 H pz 30 -0.041869 2 H px - - Vector 8 Occ=0.000000D+00 E= 1.289008D-01 - MO Center= -2.3D-09, -1.6D-15, 2.2D-01, r^2= 9.1D+00 + 26 2.698148 2 H s 35 -2.698148 3 H s + 11 -0.651685 1 O px 25 0.471658 2 H s + 34 -0.471658 3 H s 8 -0.151983 1 O px + 5 -0.118693 1 O px 32 0.076006 2 H pz + 41 -0.076006 3 H pz 30 -0.041858 2 H px + + Vector 8 Occ=0.000000D+00 E= 1.289025D-01 + MO Center= 2.5D-09, 1.2D-09, 2.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.837622 1 O s 13 -1.590904 1 O pz - 25 -1.411167 2 H s 34 -1.411167 3 H s - 26 -0.780172 2 H s 35 -0.780172 3 H s - 30 0.332002 2 H px 39 -0.332002 3 H px - 3 0.264766 1 O s 7 0.235903 1 O pz - - Vector 9 Occ=0.000000D+00 E= 1.512378D-01 - MO Center= 2.5D-12, 4.4D-15, 3.2D-01, r^2= 6.1D+00 + 4 3.837509 1 O s 13 -1.590930 1 O pz + 25 -1.411145 2 H s 34 -1.411145 3 H s + 26 -0.780151 2 H s 35 -0.780151 3 H s + 30 0.331986 2 H px 39 -0.331986 3 H px + 3 0.264765 1 O s 7 0.235902 1 O pz + + Vector 9 Occ=0.000000D+00 E= 1.512377D-01 + MO Center= -4.1D-11, 1.6D-10, 3.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.357364 1 O py 9 -0.258863 1 O py 6 -0.224357 1 O py 31 -0.213735 2 H py 40 -0.213735 3 H py 20 -0.044930 1 O d -1 - - Vector 10 Occ=0.000000D+00 E= 1.645265D-01 - MO Center= -3.5D-08, -5.0D-17, -8.0D-02, r^2= 7.5D+00 + + Vector 10 Occ=0.000000D+00 E= 1.645276D-01 + MO Center= -1.5D-08, 1.7D-10, -8.0D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.642726 1 O s 13 0.863010 1 O pz - 26 -0.591167 2 H s 35 -0.591167 3 H s - 32 -0.345111 2 H pz 41 -0.345111 3 H pz - 30 0.324949 2 H px 39 -0.324949 3 H px - 2 -0.186483 1 O s 3 -0.181557 1 O s - - Vector 11 Occ=0.000000D+00 E= 1.850809D-01 - MO Center= 5.4D-08, -2.2D-16, -4.4D-01, r^2= 1.0D+01 + 4 1.642834 1 O s 13 0.862955 1 O pz + 26 -0.591199 2 H s 35 -0.591199 3 H s + 32 -0.345115 2 H pz 41 -0.345115 3 H pz + 30 0.324959 2 H px 39 -0.324959 3 H px + 2 -0.186486 1 O s 3 -0.181555 1 O s + + Vector 11 Occ=0.000000D+00 E= 1.850833D-01 + MO Center= 1.8D-08, -4.8D-10, -4.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.808723 2 H s 35 -2.808723 3 H s - 11 -2.394679 1 O px 25 1.738201 2 H s - 34 -1.738201 3 H s 30 -0.594645 2 H px - 39 -0.594645 3 H px 32 0.567452 2 H pz - 41 -0.567452 3 H pz 5 0.294638 1 O px - - Vector 12 Occ=0.000000D+00 E= 2.146399D-01 - MO Center= 1.9D-09, -1.6D-16, 2.1D-01, r^2= 4.9D+00 + 26 2.808729 2 H s 35 -2.808729 3 H s + 11 -2.394623 1 O px 25 1.738131 2 H s + 34 -1.738131 3 H s 30 -0.594643 2 H px + 39 -0.594643 3 H px 32 0.567448 2 H pz + 41 -0.567448 3 H pz 5 0.294641 1 O px + + Vector 12 Occ=0.000000D+00 E= 2.146402D-01 + MO Center= 4.5D-09, -9.7D-11, 2.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.925853 1 O px 25 -1.830907 2 H s - 34 1.830907 3 H s 26 -0.684055 2 H s - 35 0.684055 3 H s 8 0.331760 1 O px - 32 0.222296 2 H pz 41 -0.222296 3 H pz - 24 -0.197576 2 H s 33 0.197576 3 H s - - Vector 13 Occ=0.000000D+00 E= 2.626928D-01 - MO Center= 9.0D-10, -2.3D-15, -1.6D-01, r^2= 4.7D+00 + 11 1.925906 1 O px 25 -1.830938 2 H s + 34 1.830938 3 H s 26 -0.684130 2 H s + 35 0.684130 3 H s 8 0.331759 1 O px + 32 0.222287 2 H pz 41 -0.222287 3 H pz + 24 -0.197575 2 H s 33 0.197575 3 H s + + Vector 13 Occ=0.000000D+00 E= 2.626931D-01 + MO Center= -9.0D-10, -3.1D-10, -1.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.572707 1 O s 25 -2.318722 2 H s - 34 -2.318722 3 H s 13 -0.593195 1 O pz - 32 -0.491125 2 H pz 41 -0.491125 3 H pz - 26 -0.337291 2 H s 35 -0.337291 3 H s - 30 -0.313677 2 H px 39 0.313677 3 H px - + 4 4.572705 1 O s 25 -2.318712 2 H s + 34 -2.318712 3 H s 13 -0.593189 1 O pz + 32 -0.491127 2 H pz 41 -0.491127 3 H pz + 26 -0.337297 2 H s 35 -0.337297 3 H s + 30 -0.313678 2 H px 39 0.313678 3 H px + Vector 14 Occ=0.000000D+00 E= 3.163955D-01 - MO Center= 2.8D-11, 4.1D-16, -5.1D-01, r^2= 3.9D+00 + MO Center= -1.0D-10, 1.0D-09, -5.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.115138 2 H py 40 -1.115138 3 H py 19 -0.096814 1 O d -2 14 0.036673 1 O d -2 - - Vector 15 Occ=0.000000D+00 E= 3.306020D-01 - MO Center= 1.1D-09, -2.4D-16, -1.4D-01, r^2= 4.9D+00 + + Vector 15 Occ=0.000000D+00 E= 3.306023D-01 + MO Center= -1.4D-09, 4.2D-10, -1.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.585528 1 O s 25 -2.367314 2 H s - 34 -2.367314 3 H s 13 -1.912713 1 O pz + 4 4.585543 1 O s 25 -2.367317 2 H s + 34 -2.367317 3 H s 13 -1.912715 1 O pz 10 -0.720612 1 O pz 32 0.651920 2 H pz - 41 0.651920 3 H pz 30 0.389816 2 H px - 39 -0.389816 3 H px 26 -0.341346 2 H s - + 41 0.651920 3 H pz 30 0.389812 2 H px + 39 -0.389812 3 H px 26 -0.341350 2 H s + Vector 16 Occ=0.000000D+00 E= 3.603055D-01 - MO Center= -2.8D-11, 5.6D-16, -3.7D-01, r^2= 4.2D+00 + MO Center= 1.1D-10, 3.2D-10, -3.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.230606 1 O py 31 -1.181667 2 H py 40 -1.181667 3 H py 9 0.603247 1 O py 6 0.171318 1 O py 20 -0.042779 1 O d -1 - - Vector 17 Occ=0.000000D+00 E= 4.752091D-01 - MO Center= 7.9D-11, -1.3D-16, -3.9D-01, r^2= 5.3D+00 + + Vector 17 Occ=0.000000D+00 E= 4.752096D-01 + MO Center= 1.4D-09, 8.2D-11, -3.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.189077 1 O px 30 -2.079038 2 H px - 39 -2.079038 3 H px 32 -1.159933 2 H pz - 41 1.159933 3 H pz 26 -0.950353 2 H s - 35 0.950353 3 H s 25 0.871098 2 H s - 34 -0.871098 3 H s 8 0.220152 1 O px - - Vector 18 Occ=0.000000D+00 E= 5.478230D-01 - MO Center= 1.3D-09, 2.1D-16, -6.1D-01, r^2= 4.8D+00 + 11 2.189072 1 O px 30 -2.079061 2 H px + 39 -2.079061 3 H px 32 -1.159923 2 H pz + 41 1.159923 3 H pz 26 -0.950358 2 H s + 35 0.950358 3 H s 25 0.871150 2 H s + 34 -0.871150 3 H s 8 0.220141 1 O px + + Vector 18 Occ=0.000000D+00 E= 5.478244D-01 + MO Center= 5.7D-09, -6.8D-11, -6.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.394400 1 O s 25 -3.023200 2 H s - 34 -3.023200 3 H s 3 2.566241 1 O s - 30 1.304192 2 H px 39 -1.304192 3 H px + 4 5.394431 1 O s 25 -3.023212 2 H s + 34 -3.023212 3 H s 3 2.566241 1 O s + 30 1.304194 2 H px 39 -1.304194 3 H px 32 -1.151885 2 H pz 41 -1.151885 3 H pz - 26 -0.576358 2 H s 35 -0.576358 3 H s - - Vector 19 Occ=0.000000D+00 E= 5.676619D-01 - MO Center= -6.5D-11, 1.4D-17, -3.8D-01, r^2= 5.1D+00 + 26 -0.576364 2 H s 35 -0.576364 3 H s + + Vector 19 Occ=0.000000D+00 E= 5.676629D-01 + MO Center= -6.0D-09, -3.3D-10, -3.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 7.529916 2 H s 34 -7.529916 3 H s - 30 -3.169701 2 H px 39 -3.169701 3 H px - 11 -2.088557 1 O px 32 1.552636 2 H pz - 41 -1.552636 3 H pz 8 -1.498755 1 O px - 26 1.418487 2 H s 35 -1.418487 3 H s - - Vector 20 Occ=0.000000D+00 E= 6.773910D-01 - MO Center= 1.0D-09, 6.1D-16, -1.3D-01, r^2= 3.3D+00 + 25 7.529907 2 H s 34 -7.529907 3 H s + 30 -3.169685 2 H px 39 -3.169685 3 H px + 11 -2.088579 1 O px 32 1.552645 2 H pz + 41 -1.552645 3 H pz 8 -1.498755 1 O px + 26 1.418508 2 H s 35 -1.418508 3 H s + + Vector 20 Occ=0.000000D+00 E= 6.773911D-01 + MO Center= -1.8D-09, 3.2D-11, -1.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 4.692643 2 H s 34 -4.692643 3 H s - 11 -1.801878 1 O px 30 -1.110215 2 H px - 39 -1.110215 3 H px 8 -0.724156 1 O px - 22 -0.654191 1 O d 1 26 0.495703 2 H s - 35 -0.495703 3 H s 24 -0.444882 2 H s - - Vector 21 Occ=0.000000D+00 E= 7.956304D-01 - MO Center= 2.1D-11, -8.4D-17, -2.6D-01, r^2= 2.9D+00 + 25 4.692663 2 H s 34 -4.692663 3 H s + 11 -1.801890 1 O px 30 -1.110221 2 H px + 39 -1.110221 3 H px 8 -0.724159 1 O px + 22 -0.654191 1 O d 1 26 0.495715 2 H s + 35 -0.495715 3 H s 24 -0.444881 2 H s + + Vector 21 Occ=0.000000D+00 E= 7.956305D-01 + MO Center= 1.4D-09, -7.7D-10, -2.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.455549 1 O s 25 -3.681441 2 H s - 34 -3.681441 3 H s 13 -1.355010 1 O pz - 3 1.196590 1 O s 23 0.685928 1 O d 2 + 4 5.455558 1 O s 25 -3.681444 2 H s + 34 -3.681444 3 H s 13 -1.355011 1 O pz + 3 1.196591 1 O s 23 0.685928 1 O d 2 24 0.544424 2 H s 33 0.544424 3 H s - 32 -0.387716 2 H pz 41 -0.387716 3 H pz - - Vector 22 Occ=0.000000D+00 E= 9.626863D-01 - MO Center= 6.2D-12, 1.5D-16, 4.1D-01, r^2= 2.0D+00 + 32 -0.387717 2 H pz 41 -0.387717 3 H pz + + Vector 22 Occ=0.000000D+00 E= 9.626860D-01 + MO Center= 2.2D-10, 2.3D-10, 4.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.091655 1 O d -1 12 -0.765218 1 O py - 31 0.576386 2 H py 40 0.576386 3 H py - 6 -0.244524 1 O py 9 0.055916 1 O py - - Vector 23 Occ=0.000000D+00 E= 9.758171D-01 - MO Center= 4.6D-12, -7.5D-17, 4.1D-01, r^2= 2.0D+00 + 20 1.091654 1 O d -1 12 -0.765218 1 O py + 31 0.576385 2 H py 40 0.576385 3 H py + 6 -0.244525 1 O py 9 0.055918 1 O py + + Vector 23 Occ=0.000000D+00 E= 9.758169D-01 + MO Center= -8.1D-11, 2.3D-10, 4.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.106284 1 O d 0 4 1.090927 1 O s - 25 -0.765824 2 H s 34 -0.765824 3 H s - 32 -0.699536 2 H pz 41 -0.699536 3 H pz - 3 0.638171 1 O s 13 0.499478 1 O pz - 10 -0.176086 1 O pz 7 0.169515 1 O pz - + 21 -1.106284 1 O d 0 4 1.090936 1 O s + 25 -0.765828 2 H s 34 -0.765828 3 H s + 32 -0.699537 2 H pz 41 -0.699537 3 H pz + 3 0.638172 1 O s 13 0.499476 1 O pz + 10 -0.176087 1 O pz 7 0.169516 1 O pz + Vector 24 Occ=0.000000D+00 E= 1.011234D+00 - MO Center= -2.7D-12, -6.7D-17, -1.8D-02, r^2= 2.1D+00 + MO Center= -6.2D-10, 7.9D-10, -1.8D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.222811 1 O d -2 31 -0.770196 2 H py 40 0.770196 3 H py 28 0.043728 2 H py 37 -0.043728 3 H py - - Vector 25 Occ=0.000000D+00 E= 1.125706D+00 - MO Center= -1.5D-10, -2.6D-17, -1.6D-01, r^2= 2.0D+00 + + Vector 25 Occ=0.000000D+00 E= 1.125707D+00 + MO Center= -3.8D-10, 1.3D-09, -1.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.512860 1 O s 25 -2.528661 2 H s - 34 -2.528661 3 H s 3 1.525210 1 O s - 10 -1.264677 1 O pz 13 -0.789859 1 O pz + 4 3.512863 1 O s 25 -2.528662 2 H s + 34 -2.528662 3 H s 3 1.525207 1 O s + 10 -1.264677 1 O pz 13 -0.789860 1 O pz 23 -0.765207 1 O d 2 30 0.723106 2 H px 39 -0.723106 3 H px 7 0.574023 1 O pz - - Vector 26 Occ=0.000000D+00 E= 1.255407D+00 - MO Center= -4.6D-12, 3.9D-16, -2.1D-01, r^2= 1.6D+00 + + Vector 26 Occ=0.000000D+00 E= 1.255406D+00 + MO Center= -4.7D-11, 6.5D-10, -2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.632738 1 O py 6 -0.953253 1 O py + 9 1.632738 1 O py 6 -0.953252 1 O py 31 -0.626388 2 H py 40 -0.626388 3 H py - 20 -0.451561 1 O d -1 12 0.171241 1 O py - + 20 -0.451562 1 O d -1 12 0.171242 1 O py + Vector 27 Occ=0.000000D+00 E= 1.281297D+00 - MO Center= -2.0D-10, 1.7D-16, 2.7D-01, r^2= 2.0D+00 + MO Center= 1.3D-09, -5.1D-10, 2.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 4.761484 2 H s 34 -4.761484 3 H s - 8 -2.056660 1 O px 30 -1.350491 2 H px + 8 -2.056658 1 O px 30 -1.350491 2 H px 39 -1.350491 3 H px 32 1.167265 2 H pz - 41 -1.167265 3 H pz 11 -1.147666 1 O px - 22 0.775404 1 O d 1 5 0.606252 1 O px - + 41 -1.167265 3 H pz 11 -1.147667 1 O px + 22 0.775405 1 O d 1 5 0.606251 1 O px + Vector 28 Occ=0.000000D+00 E= 1.375494D+00 - MO Center= 5.2D-10, -5.4D-16, 2.4D-01, r^2= 1.7D+00 + MO Center= -5.7D-10, -1.7D-09, 2.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 -1.572590 1 O pz 4 1.431337 1 O s + 10 -1.572589 1 O pz 4 1.431338 1 O s 24 -0.883682 2 H s 33 -0.883682 3 H s 23 0.814404 1 O d 2 7 0.653032 1 O pz - 2 0.517465 1 O s 3 -0.440713 1 O s + 2 0.517466 1 O s 3 -0.440716 1 O s 25 -0.289663 2 H s 34 -0.289663 3 H s - + Vector 29 Occ=0.000000D+00 E= 1.805712D+00 - MO Center= 8.1D-12, -2.7D-16, -3.0D-01, r^2= 1.7D+00 + MO Center= -7.0D-10, -1.6D-09, -3.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.042526 1 O px 25 -0.796638 2 H s - 34 0.796638 3 H s 8 0.778223 1 O px - 22 0.672428 1 O d 1 29 0.659138 2 H pz - 38 -0.659138 3 H pz 32 -0.652137 2 H pz - 41 0.652137 3 H pz 27 0.494315 2 H px - + 11 1.042528 1 O px 25 -0.796643 2 H s + 34 0.796643 3 H s 8 0.778223 1 O px + 22 0.672427 1 O d 1 29 0.659137 2 H pz + 38 -0.659137 3 H pz 32 -0.652138 2 H pz + 41 0.652138 3 H pz 27 0.494316 2 H px + Vector 30 Occ=0.000000D+00 E= 1.821802D+00 - MO Center= 4.8D-12, 4.6D-16, -2.6D-01, r^2= 1.5D+00 + MO Center= 1.1D-10, 1.4D-09, -2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 -0.947846 2 H py 37 0.947846 3 H py 19 0.877335 1 O d -2 31 0.088193 2 H py 40 -0.088193 3 H py 14 -0.071885 1 O d -2 - - Vector 31 Occ=0.000000D+00 E= 1.916268D+00 - MO Center= -4.8D-12, -9.8D-18, -4.1D-01, r^2= 1.4D+00 + + Vector 31 Occ=0.000000D+00 E= 1.916269D+00 + MO Center= 2.4D-10, 2.2D-10, -4.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.993673 2 H py 37 0.993673 3 H py 9 -0.786271 1 O py 20 0.701369 1 O d -1 12 0.173674 1 O py 31 -0.085308 2 H py - 40 -0.085308 3 H py 15 -0.061774 1 O d -1 - + 40 -0.085308 3 H py 15 -0.061775 1 O d -1 + Vector 32 Occ=0.000000D+00 E= 2.178353D+00 - MO Center= 2.7D-10, -5.4D-17, -2.1D-01, r^2= 1.6D+00 + MO Center= -1.3D-09, 9.4D-11, -2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.737538 1 O s 4 1.319825 1 O s - 21 -1.288731 1 O d 0 25 -1.064004 2 H s - 34 -1.064004 3 H s 29 -0.959253 2 H pz - 38 -0.959253 3 H pz 23 0.738512 1 O d 2 - 2 -0.655545 1 O s 27 -0.639411 2 H px - + 3 1.737532 1 O s 4 1.319822 1 O s + 21 -1.288732 1 O d 0 25 -1.064002 2 H s + 34 -1.064002 3 H s 29 -0.959255 2 H pz + 38 -0.959255 3 H pz 23 0.738512 1 O d 2 + 2 -0.655541 1 O s 27 -0.639410 2 H px + Vector 33 Occ=0.000000D+00 E= 2.215285D+00 - MO Center= -6.5D-11, -9.5D-16, -3.5D-01, r^2= 1.4D+00 + MO Center= -3.3D-09, 9.1D-11, -3.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 2.579696 2 H s 34 -2.579696 3 H s - 8 -1.904099 1 O px 30 -1.208931 2 H px - 39 -1.208931 3 H px 5 0.917127 1 O px + 25 2.579693 2 H s 34 -2.579693 3 H s + 8 -1.904096 1 O px 30 -1.208930 2 H px + 39 -1.208930 3 H px 5 0.917128 1 O px 27 0.710676 2 H px 36 0.710676 3 H px - 24 0.643415 2 H s 33 -0.643415 3 H s - - Vector 34 Occ=0.000000D+00 E= 2.359964D+00 - MO Center= -4.8D-10, 5.2D-18, -3.9D-01, r^2= 1.4D+00 + 24 0.643413 2 H s 33 -0.643413 3 H s + + Vector 34 Occ=0.000000D+00 E= 2.359966D+00 + MO Center= 4.2D-09, 1.7D-10, -3.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.041688 1 O s 2 -1.618469 1 O s - 4 1.394734 1 O s 25 -0.997343 2 H s - 34 -0.997343 3 H s 1 -0.720217 1 O s - 29 0.586861 2 H pz 30 0.585147 2 H px - 38 0.586861 3 H pz 39 -0.585147 3 H px - + 3 2.041684 1 O s 2 -1.618469 1 O s + 4 1.394733 1 O s 25 -0.997342 2 H s + 34 -0.997342 3 H s 1 -0.720217 1 O s + 29 0.586858 2 H pz 30 0.585147 2 H px + 38 0.586858 3 H pz 39 -0.585147 3 H px + Vector 35 Occ=0.000000D+00 E= 2.471252D+00 - MO Center= 6.9D-10, -3.4D-16, -2.2D-01, r^2= 1.6D+00 + MO Center= 5.9D-09, -4.8D-10, -2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 4.461470 2 H s 34 -4.461470 3 H s - 8 -3.798875 1 O px 24 2.186833 2 H s - 33 -2.186833 3 H s 22 -1.966388 1 O d 1 - 30 -1.313192 2 H px 39 -1.313192 3 H px - 11 -1.193077 1 O px 29 0.633524 2 H pz - + 25 4.461478 2 H s 34 -4.461478 3 H s + 8 -3.798879 1 O px 24 2.186834 2 H s + 33 -2.186834 3 H s 22 -1.966389 1 O d 1 + 30 -1.313194 2 H px 39 -1.313194 3 H px + 11 -1.193079 1 O px 29 0.633524 2 H pz + Vector 36 Occ=0.000000D+00 E= 2.716559D+00 - MO Center= -2.7D-10, 4.5D-17, -1.4D-01, r^2= 1.7D+00 + MO Center= -3.3D-09, -3.0D-13, -1.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 5.736398 1 O s 4 4.452277 1 O s - 25 -3.226238 2 H s 34 -3.226238 3 H s - 10 -2.388538 1 O pz 24 -1.689310 2 H s - 33 -1.689310 3 H s 2 -1.394435 1 O s - 27 0.910997 2 H px 36 -0.910997 3 H px - - Vector 37 Occ=0.000000D+00 E= 3.361834D+00 - MO Center= -3.5D-13, 8.0D-17, 1.3D-01, r^2= 7.4D-01 + 3 5.736404 1 O s 4 4.452285 1 O s + 25 -3.226243 2 H s 34 -3.226243 3 H s + 10 -2.388540 1 O pz 24 -1.689310 2 H s + 33 -1.689310 3 H s 2 -1.394439 1 O s + 27 0.910996 2 H px 36 -0.910996 3 H px + + Vector 37 Occ=0.000000D+00 E= 3.361833D+00 + MO Center= -4.8D-11, 6.0D-11, 1.3D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.193618 1 O d -1 20 -0.678432 1 O d -1 @@ -1359,45 +1356,45 @@ task dft property 40 -0.307454 3 H py 9 0.164802 1 O py 28 0.108748 2 H py 37 0.108748 3 H py 6 -0.046048 1 O py - - Vector 38 Occ=0.000000D+00 E= 3.375769D+00 - MO Center= -4.3D-13, -5.8D-17, 1.3D-01, r^2= 7.6D-01 + + Vector 38 Occ=0.000000D+00 E= 3.375768D+00 + MO Center= 3.4D-11, -3.8D-11, 1.3D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.194172 1 O d 0 3 0.647071 1 O s 21 -0.624142 1 O d 0 32 -0.320602 2 H pz - 41 -0.320602 3 H pz 4 0.264681 1 O s - 13 0.242381 1 O pz 25 -0.221907 2 H s - 34 -0.221907 3 H s 2 -0.186536 1 O s - + 41 -0.320602 3 H pz 4 0.264682 1 O s + 13 0.242381 1 O pz 25 -0.221908 2 H s + 34 -0.221908 3 H s 2 -0.186536 1 O s + Vector 39 Occ=0.000000D+00 E= 3.388675D+00 - MO Center= 1.9D-13, 2.7D-16, 8.0D-02, r^2= 7.5D-01 + MO Center= 1.6D-10, -9.7D-12, 8.0D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.206249 1 O d -2 19 -0.706047 1 O d -2 31 0.333385 2 H py 40 -0.333385 3 H py 28 -0.130631 2 H py 37 0.130631 3 H py - + Vector 40 Occ=0.000000D+00 E= 3.697857D+00 - MO Center= 5.4D-12, -4.4D-17, 2.3D-03, r^2= 8.6D-01 + MO Center= 2.0D-11, -5.8D-11, 2.3D-03, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 3.570566 1 O s 4 1.648342 1 O s - 10 -1.451850 1 O pz 25 -1.339147 2 H s - 34 -1.339147 3 H s 24 -1.280331 2 H s + 3 3.570564 1 O s 4 1.648341 1 O s + 10 -1.451849 1 O pz 25 -1.339146 2 H s + 34 -1.339146 3 H s 24 -1.280331 2 H s 33 -1.280331 3 H s 18 1.215938 1 O d 2 27 0.706795 2 H px 36 -0.706795 3 H px - - Vector 41 Occ=0.000000D+00 E= 3.963338D+00 - MO Center= -2.0D-11, 5.7D-18, 4.0D-02, r^2= 8.7D-01 + + Vector 41 Occ=0.000000D+00 E= 3.963339D+00 + MO Center= -5.3D-10, -3.1D-10, 4.0D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 -2.506328 2 H s 34 2.506328 3 H s - 8 2.457456 1 O px 24 -1.528997 2 H s + 25 -2.506325 2 H s 34 2.506325 3 H s + 8 2.457455 1 O px 24 -1.528997 2 H s 33 1.528997 3 H s 17 1.330184 1 O d 1 - 30 0.696805 2 H px 39 0.696805 3 H px + 30 0.696804 2 H px 39 0.696804 3 H px 27 0.676215 2 H px 36 0.676215 3 H px - + center of mass -------------- @@ -1408,25 +1405,25 @@ task dft property 2.197735387303 0.000000000000 0.000000000000 0.000000000000 6.322357589609 0.000000000000 0.000000000000 0.000000000000 4.124622202307 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 -0.744449 -0.372225 -0.372225 0.000000 - - 2 2 0 0 -3.379067 -3.735832 -3.735832 4.092598 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.744447 -0.372223 -0.372223 0.000000 + + 2 2 0 0 -3.379071 -3.735834 -3.735834 4.092598 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -5.815555 -2.907778 -2.907778 0.000000 + 2 0 2 0 -5.815550 -2.907775 -2.907775 0.000000 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -4.841259 -3.402820 -3.402820 1.964381 - + 2 0 0 2 -4.841260 -3.402820 -3.402820 1.964381 + *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -1464,7 +1461,7 @@ task dft property frequency in a.u.: 0.0000000E+00 Perturbing field: electric Using El. Dipole Length Gauge - + Setting up CPKS with frequency omega = 0.00000000 a.u. STATIC response @@ -1472,8 +1469,8 @@ task dft property int_init: cando_txs set to always be F NWChem CPHF Module ------------------ - - + + int_init: cando_txs set to always be F scftype = RHF nclosed = 5 @@ -1485,7 +1482,7 @@ task dft property max iterations = 50 max subspace = 30 - SCF residual: 7.060542842113408E-006 + SCF residual: 7.0603673197873128E-006 Iterative solution of linear equations @@ -1494,29 +1491,29 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 0.8 + Start time 3.4 iter nsub residual time ---- ------ -------- --------- - 1 3 1.37D+00 0.9 - 2 6 1.32D+00 1.1 - 3 9 1.58D-01 1.3 - 4 12 1.99D-02 1.4 - 5 15 1.40D-03 1.6 - 6 18 1.37D-04 1.8 - 7 21 1.36D-05 1.9 + 1 3 1.37D+00 4.5 + 2 6 1.32D+00 5.6 + 3 9 1.58D-01 6.8 + 4 12 1.99D-02 7.8 + 5 15 1.40D-03 8.7 + 6 18 1.37D-04 9.4 + 7 21 1.36D-05 10.4 int_init: cando_txs set to always be F Electric Dipole Response Matrix (nonzero elements): 1 2 3 - 1 9.8990 -0.0000 -0.0000 - 2 -0.0000 8.7271 -0.0000 - 3 -0.0000 -0.0000 9.1315 + 1 9.8990 0.0000 0.0000 + 2 0.0000 8.7271 0.0000 + 3 0.0000 0.0000 9.1315 ------------------------------------------ - average: 9.25251 + I 0.00000 + average: 9.25250 + I 0.00000 DFT Linear Response polarizability / au @@ -1524,13 +1521,13 @@ Iterative solution of linear equations Wavelength = -999999.0000000 / nm X Y Z ----------------------------------------------- - X 9.8989544 -0.0000000 -0.0000000 - Y -0.0000000 8.7271014 -0.0000000 - Z -0.0000000 -0.0000000 9.1314799 + X 9.8989517 0.0000000 0.0000000 + Y 0.0000000 8.7270686 0.0000000 + Z 0.0000000 0.0000000 9.1314737 ----------------------------------------------- - Eigenvalues = 9.8989544 8.7271014 9.1314799 - Isotropic = 9.2525119 - Anisotropic = 1.0309652 + Eigenvalues = 9.8989517 8.7270686 9.1314737 + Isotropic = 9.2524980 + Anisotropic = 1.0309888 ----------------------------------------------- Magnetic Dipole Response Matrix (nonzero elements): @@ -1556,54 +1553,71 @@ Iterative solution of linear equations Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0976012 - Dipole moment 0.7444492279 A.U. - DMX 0.0000000000 DMXEFC 0.0000000000 - DMY -0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7444492279 DMZEFC 0.0000000000 + Dipole moment 0.7444468558 A.U. + DMX 0.0000000001 DMXEFC 0.0000000000 + DMY 0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7444468558 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7444492279 A.U. + Total dipole 0.7444468558 A.U. - Dipole moment 1.8922154980 Debye(s) - DMX 0.0000000000 DMXEFC 0.0000000000 - DMY -0.0000000000 DMYEFC 0.0000000000 - DMZ -1.8922154980 DMZEFC 0.0000000000 + Dipole moment 1.8922094686 Debye(s) + DMX 0.0000000003 DMXEFC 0.0000000000 + DMY 0.0000000001 DMYEFC 0.0000000000 + DMZ -1.8922094686 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.8922154980 DEBYE(S) + Total dipole 1.8922094686 DEBYE(S) 1 a.u. = 2.541766 Debyes - Task times cpu: 1.5s wall: 1.5s - - - NWChem Input Module - ------------------- - - + Task times cpu: 6.5s wall: 8.5s Summary of allocated global arrays ----------------------------------- No active global arrays + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 631 619 2.02e+05 9373 2.33e+05 179 0 1057 +number of processes/call -2.91e+11 5.05e+13 -6.84e+12 0.00e+00 0.00e+00 +bytes total: 7.18e+07 7.71e+06 7.50e+07 3.28e+02 0.00e+00 8.46e+03 +bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 524472 bytes MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +heap block 'gridpts', handle 70, address 0x55818c80ac28: + type of elements: double precision + number of elements: 6291456 + address of client space: 0x55818c80ac80 + index for client space: 6455563 + total number of bytes: 50331744 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 0 0 - maximum number of blocks 22 62 - current total bytes 0 0 - maximum total bytes 694784 22511528 - maximum total K-bytes 695 22512 - maximum total M-bytes 1 23 - - + current number of blocks 1 0 + maximum number of blocks 23 62 + current total bytes 50331744 0 + maximum total bytes 52598096 22511576 + maximum total K-bytes 52599 22512 + maximum total M-bytes 53 23 + + + NWChem Input Module + ------------------- + + + + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, @@ -1629,28 +1643,27 @@ MA usage statistics: "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 - + AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, - N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, - J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, - A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, - S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, - V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, - J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, - A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, - D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, - A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, - M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, - J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, - J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, - M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, - J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, - R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, - K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, + A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, + O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, + Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, + T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, + G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, + K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, + T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, + E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, + R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 2.0s wall: 2.0s + Total times cpu: 8.0s wall: 10.4s diff --git a/QA/tests/libxc_he2p_wb97/libxc_he2p_wb97.out b/QA/tests/libxc_he2p_wb97/libxc_he2p_wb97.out index 04d7cdb541..e9b540c472 100644 --- a/QA/tests/libxc_he2p_wb97/libxc_he2p_wb97.out +++ b/QA/tests/libxc_he2p_wb97/libxc_he2p_wb97.out @@ -1,5 +1,4 @@ - argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/libxc_he2p_wb97/libxc_he2p_wb97.nw - NWChem w/ OpenMP: maximum threads = 1 + argument 1 = /Users/edo/nwchem/nwchem-cache1/QA/tests/libxc_he2p_wb97/libxc_he2p_wb97.nw @@ -54,7 +53,7 @@ task dft - Northwest Computational Chemistry Package (NWChem) 7.3.1 + Northwest Computational Chemistry Package (NWChem) 7.0.1 -------------------------------------------------------- @@ -62,7 +61,7 @@ task dft Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2025 + Copyright (c) 1994-2020 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -87,21 +86,21 @@ task dft Job information --------------- - hostname = mica - program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem - date = Mon Jan 26 23:16:04 2026 + hostname = WE40672 + program = /Users/edo/nwchem/nwchem-cache1/bin/MACX64/nwchem + date = Thu Jul 1 11:26:44 2021 - compiled = Mon_Jan_26_20:52:02_2026 - source = /data/edo/nwchem/nwchem_libstdcpp-error - nwchem branch = 7.3.1 - nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 - ga revision = 5.9.2 + compiled = Wed_Jun_30_22:43:23_2021 + source = /Users/edo/nwchem/nwchem-cache1 + nwchem branch = 7.0.0 + nwchem revision = 81fb0583ab + ga revision = 5.8.0 use scalapack = T - input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/libxc_he2p_wb97/libxc_he2p_wb97.nw + input = /Users/edo/nwchem/nwchem-cache1/QA/tests/libxc_he2p_wb97/libxc_he2p_wb97.nw prefix = libxc_he2p_wb97. data base = ./libxc_he2p_wb97.db status = startup - nproc = 4 + nproc = 1 time left = -1s @@ -109,10 +108,10 @@ task dft Memory information ------------------ - heap = 26214398 doubles = 200.0 Mbytes - stack = 26214395 doubles = 200.0 Mbytes - global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857593 doubles = 800.0 Mbytes + heap = 13107196 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428797 doubles = 400.0 Mbytes verify = yes hardfail = no @@ -262,7 +261,7 @@ task dft fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 5.0D-06 - maximum number of steps (nptopt) = 40 + maximum number of steps (nptopt) = 20 initial hessian option (inhess) = 0 line search option (linopt) = 1 hessian update option (modupd) = 1 @@ -421,7 +420,7 @@ task dft XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 5.1.5 Hartree-Fock (Exact) Exchange 1.000 hyb_gga_xc_wb97 1.000 @@ -439,7 +438,7 @@ task dft Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - he 0.35 70 10.0 590 + he 0.35 70 9.0 590 Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 @@ -528,44 +527,43 @@ task dft 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - Time after variat. SCF: 0.3 - Time prior to 1st pass: 0.3 - Local filesystem for scratch_dir + Time after variat. SCF: 0.2 + Time prior to 1st pass: 0.2 Grid_pts file = ./libxc_he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 3148677 + Max. records in memory = 16 Max. recs in file = 1003483 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.15 26152262 - Stack Space remaining (MW): 26.21 26213900 + Heap Space remaining (MW): 12.91 12909836 + Stack Space remaining (MW): 13.11 13106708 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0027230943 -6.77D+00 2.17D-03 5.00D-02 0.3 + d= 0,ls=0.0,diis 1 -5.0027212051 -6.77D+00 2.17D-03 5.00D-02 0.3 3.64D-04 2.88D-03 - d= 0,ls=0.0,diis 2 -5.0112219889 -8.50D-03 2.86D-04 3.20D-04 0.4 + d= 0,ls=0.0,diis 2 -5.0112205271 -8.50D-03 2.86D-04 3.20D-04 0.5 1.38D-04 5.19D-04 - d= 0,ls=0.0,diis 3 -5.0114146868 -1.93D-04 6.87D-05 1.43D-05 0.4 + d= 0,ls=0.0,diis 3 -5.0114132426 -1.93D-04 6.88D-05 1.43D-05 0.6 4.44D-05 2.01D-05 - d= 0,ls=0.0,diis 4 -5.0114245078 -9.82D-06 2.29D-06 2.05D-08 0.5 + d= 0,ls=0.0,diis 4 -5.0114230682 -9.83D-06 2.29D-06 2.05D-08 0.8 4.28D-06 7.40D-08 - d= 0,ls=0.0,diis 5 -5.0114245427 -3.49D-08 2.33D-07 8.92D-11 0.5 - 1.50D-07 2.22D-10 - d= 0,ls=0.0,diis 6 -5.0114245428 -1.26D-10 1.82D-08 2.12D-12 0.6 + d= 0,ls=0.0,diis 5 -5.0114231031 -3.49D-08 2.33D-07 8.90D-11 0.9 + 1.51D-07 2.22D-10 + d= 0,ls=0.0,diis 6 -5.0114231033 -1.26D-10 1.82D-08 2.12D-12 1.1 1.19D-08 1.74D-12 - Total DFT energy = -5.011424542840 - One electron energy = -8.676723895903 - Coulomb energy = 3.542840118145 - Exchange-Corr. energy = -1.641464928414 + Total DFT energy = -5.011423103263 + One electron energy = -8.676722920623 + Coulomb energy = 3.542841211177 + Exchange-Corr. energy = -1.641465557150 Nuclear repulsion energy = 1.763924163332 - Numeric. integr. density = 3.000000035713 + Numeric. integr. density = 3.000000028203 - Total iterative time = 0.3s + Total iterative time = 1.0s @@ -591,28 +589,28 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 6 5 7 9 8 10 - overlap 0.999 0.998 0.999 0.998 0.768 0.768 0.999 0.777 0.777 0.998 + beta 1 2 3 4 6 5 7 8 9 10 + overlap 0.999 0.998 0.999 0.998 0.736 0.736 0.999 0.808 0.808 0.998 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 16 15 17 18 19 21 - overlap 0.999 0.999 1.000 1.000 0.996 0.996 0.999 1.000 1.000 0.737 + beta 11 12 13 14 16 15 17 18 19 22 + overlap 0.999 0.999 1.000 1.000 0.778 0.778 0.999 1.000 1.000 0.892 alpha 21 22 23 24 25 26 27 28 29 30 - beta 22 20 23 24 25 27 26 28 29 30 - overlap 0.737 1.000 0.999 0.999 1.000 0.784 0.784 1.000 1.000 1.000 + beta 21 20 23 24 25 26 27 28 29 30 + overlap 0.892 1.000 0.767 0.767 1.000 0.893 0.893 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 35 34 37 36 38 39 40 - overlap 1.000 0.974 0.974 1.000 1.000 1.000 1.000 0.783 0.783 0.949 + beta 31 33 32 35 34 36 37 38 39 41 + overlap 1.000 0.914 0.914 1.000 1.000 1.000 1.000 0.995 0.995 0.840 alpha 41 42 43 44 45 46 - beta 41 42 44 43 45 46 - overlap 0.949 1.000 0.940 0.940 1.000 1.000 + beta 40 42 44 43 45 46 + overlap 0.840 1.000 0.935 0.935 1.000 1.000 -------------------------- Expectation value of S2: @@ -651,7 +649,7 @@ task dft XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 5.1.5 Hartree-Fock (Exact) Exchange 1.000 hyb_gga_xc_wb97 1.000 @@ -669,7 +667,7 @@ task dft Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - he 0.35 70 10.0 590 + he 0.35 70 9.0 590 Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 @@ -718,21 +716,21 @@ task dft atom coordinates gradient x y z x y z - 1 he 0.000000 0.000000 1.133836 0.000000 0.000000 0.014133 - 2 he 0.000000 0.000000 -1.133836 0.000000 0.000000 -0.014133 + 1 he 0.000000 0.000000 1.133836 0.000000 0.000000 0.014180 + 2 he 0.000000 0.000000 -1.133836 0.000000 -0.000000 -0.014180 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.14 | + | CPU | 0.00 | 0.66 | ---------------------------------------- - | WALL | 0.00 | 0.14 | + | WALL | 0.00 | 0.66 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -5.01142454 0.0D+00 0.01413 0.01413 0.00000 0.00000 0.7 +@ 0 -5.01142310 0.0D+00 0.01418 0.01418 0.00000 0.00000 1.8 @@ -744,7 +742,7 @@ task dft Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.20000 0.01413 + 1 Stretch 1 2 1.20000 0.01418 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -801,919 +799,7 @@ task dft XC Information -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 1.000 - hyb_gga_xc_wb97 1.000 - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.40 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - he 0.35 70 9.0 590 - Grid pruning is: on - Number of quadrature shells: 70 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-10 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial alpha - ------------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g - 6 b1u 7 b2g 8 b2u 9 eg 10 eu - - Orbital symmetries: - - 1 a1g 2 a2u 3 a1g 4 a2u 5 eu - 6 eu 7 a1g 8 eg 9 eg 10 a2u - 11 a1g 12 a2u - - - Symmetry analysis of molecular orbitals - initial beta - ------------------------------------------------------ - - Numbering of irreducible representations: - - 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g - 6 b1u 7 b2g 8 b2u 9 eg 10 eu - - Orbital symmetries: - - 1 a1g 2 a2u 3 a1g 4 a2u 5 eu - 6 eu 7 a1g 8 eg 9 eg 10 a2u - 11 a1g 12 a2u - - Time after variat. SCF: 0.8 - Time prior to 1st pass: 0.8 - Local filesystem for scratch_dir - - Grid_pts file = ./libxc_he2p_wb97.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 3148677 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.15 26152262 - Stack Space remaining (MW): 26.21 26213900 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0120385251 -6.83D+00 1.59D-04 2.71D-04 0.8 - 9.56D-05 1.86D-04 - d= 0,ls=0.0,diis 2 -5.0121216681 -8.31D-05 3.39D-05 5.76D-06 0.9 - 2.29D-05 3.11D-06 - d= 0,ls=0.0,diis 3 -5.0121242742 -2.61D-06 4.62D-06 8.82D-08 0.9 - 4.46D-06 1.07D-07 - d= 0,ls=0.0,diis 4 -5.0121243459 -7.17D-08 5.43D-07 9.64D-10 1.0 - 4.48D-07 1.02D-09 - d= 0,ls=0.0,diis 5 -5.0121243467 -7.98D-10 5.72D-08 6.55D-12 1.0 - 1.80D-08 3.01D-12 - - - Total DFT energy = -5.012124346686 - One electron energy = -8.761104582142 - Coulomb energy = 3.578615501915 - Exchange-Corr. energy = -1.647789796693 - Nuclear repulsion energy = 1.818154530233 - - Numeric. integr. density = 3.000000009737 - - Total iterative time = 0.3s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1g 1.0 1.0 - a1u 0.0 0.0 - a2g 0.0 0.0 - a2u 1.0 0.0 - b1g 0.0 0.0 - b1u 0.0 0.0 - b2g 0.0 0.0 - b2u 0.0 0.0 - eg 0.0 0.0 - eu 0.0 0.0 - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 9 8 10 - overlap 0.999 0.998 0.999 0.998 0.981 0.981 0.999 1.000 1.000 0.998 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 15 16 17 18 19 20 - overlap 0.999 0.999 1.000 1.000 0.999 0.999 0.999 1.000 1.000 0.999 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 27 26 28 29 30 - overlap 0.999 1.000 0.999 0.999 1.000 0.999 0.999 1.000 1.000 1.000 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 33 32 35 34 36 37 39 38 41 - overlap 1.000 0.724 0.724 1.000 1.000 1.000 1.000 0.999 0.999 1.000 - - - alpha 41 42 43 44 45 46 - beta 40 42 43 44 45 46 - overlap 1.000 1.000 0.998 0.998 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7525 (Exact = 0.7500) - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 9.686582757491 0.000000000000 0.000000000000 - 0.000000000000 9.686582757491 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - Line search: - step= 1.00 grad=-9.6D-04 hess= 2.6D-04 energy= -5.012124 mode=downhill - new step= 1.87 predicted energy= -5.012317 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 1 - -------- - - - Geometry "geometry" -> "he2" - ---------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 he 2.0000 0.00000000 0.00000000 0.56660013 - 2 he 2.0000 0.00000000 0.00000000 -0.56660013 - - Atomic Mass - ----------- - - he 4.002600 - - - Effective nuclear repulsion energy (a.u.) 1.8679037210 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name D4h - Group number 28 - Group order 16 - No. of unique centers 1 - - Symmetry unique atoms - - 1 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - he aug-cc-pvtz 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a1g 9 - a1u 0 - a2g 0 - a2u 9 - b1g 2 - b1u 2 - b2g 2 - b2u 2 - eg 10 - eu 10 - - int_init: cando_txs set to always be F - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 2 - No. of electrons : 3 - Alpha electrons : 2 - Beta electrons : 1 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 46 - number of shells: 18 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 1.000 - hyb_gga_xc_wb97 1.000 - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.40 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - he 0.35 70 9.0 590 - Grid pruning is: on - Number of quadrature shells: 70 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-10 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial alpha - ------------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g - 6 b1u 7 b2g 8 b2u 9 eg 10 eu - - Orbital symmetries: - - 1 a1g 2 a2u 3 a1g 4 a2u 5 eu - 6 eu 7 a1g 8 eg 9 eg 10 a2u - 11 a1g 12 a2u - - - Symmetry analysis of molecular orbitals - initial beta - ------------------------------------------------------ - - Numbering of irreducible representations: - - 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g - 6 b1u 7 b2g 8 b2u 9 eg 10 eu - - Orbital symmetries: - - 1 a1g 2 a2u 3 a1g 4 a2u 5 eu - 6 eu 7 a1g 8 eg 9 eg 10 a2u - 11 a1g 12 a2u - - Time after variat. SCF: 1.0 - Time prior to 1st pass: 1.0 - Local filesystem for scratch_dir - - Grid_pts file = ./libxc_he2p_wb97.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 3148677 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.15 26152262 - Stack Space remaining (MW): 26.21 26213900 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0121629489 -6.88D+00 1.58D-04 2.54D-04 1.1 - 8.83D-05 1.69D-04 - d= 0,ls=0.0,diis 2 -5.0122376681 -7.47D-05 3.36D-05 5.33D-06 1.2 - 2.14D-05 2.81D-06 - d= 0,ls=0.0,diis 3 -5.0122400489 -2.38D-06 4.57D-06 8.07D-08 1.2 - 4.22D-06 9.76D-08 - d= 0,ls=0.0,diis 4 -5.0122401143 -6.54D-08 5.34D-07 8.42D-10 1.3 - 4.18D-07 9.18D-10 - d= 0,ls=0.0,diis 5 -5.0122401150 -7.07D-10 6.04D-08 6.18D-12 1.3 - 2.01D-08 2.52D-12 - - - Total DFT energy = -5.012240114979 - One electron energy = -8.837623632425 - Coulomb energy = 3.611164126088 - Exchange-Corr. energy = -1.653684329602 - Nuclear repulsion energy = 1.867903720959 - - Numeric. integr. density = 3.000000024933 - - Total iterative time = 0.3s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1g 1.0 1.0 - a1u 0.0 0.0 - a2g 0.0 0.0 - a2u 1.0 0.0 - b1g 0.0 0.0 - b1u 0.0 0.0 - b2g 0.0 0.0 - b2u 0.0 0.0 - eg 0.0 0.0 - eu 0.0 0.0 - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 6 5 7 8 9 10 - overlap 0.999 0.998 0.999 0.998 0.882 0.882 0.999 0.792 0.792 0.998 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 16 15 17 21 20 18 - overlap 0.999 0.999 1.000 1.000 0.820 0.820 0.999 0.976 0.976 1.000 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 19 22 23 24 25 27 26 28 29 30 - overlap 1.000 1.000 0.722 0.722 1.000 0.921 0.921 1.000 1.000 1.000 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 33 32 34 35 37 36 39 38 41 - overlap 1.000 0.987 0.987 1.000 1.000 1.000 1.000 0.878 0.878 0.983 - - - alpha 41 42 43 44 45 46 - beta 40 42 43 44 45 46 - overlap 0.983 0.992 0.992 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7523 (Exact = 0.7500) - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 9.177474860852 0.000000000000 0.000000000000 - 0.000000000000 9.177474860852 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 2 - No. of electrons : 3 - Alpha electrons : 2 - Beta electrons : 1 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 46 - number of shells: 18 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 1.000 - hyb_gga_xc_wb97 1.000 - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.40 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - he 0.35 70 9.0 590 - Grid pruning is: on - Number of quadrature shells: 70 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-10 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - Using symmetry - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 he 0.000000 0.000000 1.070719 0.000000 0.000000 -0.002526 - 2 he 0.000000 0.000000 -1.070719 0.000000 0.000000 0.002526 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.15 | - ---------------------------------------- - | WALL | 0.00 | 0.15 | - ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -5.01224011 -8.2D-04 0.00253 0.00253 0.03644 0.06312 1.5 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.13320 -0.00253 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - he aug-cc-pvtz 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a1g 9 - a1u 0 - a2g 0 - a2u 9 - b1g 2 - b1u 2 - b2g 2 - b2u 2 - eg 10 - eu 10 - - int_init: cando_txs set to always be F - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 2 - No. of electrons : 3 - Alpha electrons : 2 - Beta electrons : 1 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 46 - number of shells: 18 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 1.000 - hyb_gga_xc_wb97 1.000 - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.40 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - he 0.35 70 9.0 590 - Grid pruning is: on - Number of quadrature shells: 70 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-10 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial alpha - ------------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g - 6 b1u 7 b2g 8 b2u 9 eg 10 eu - - Orbital symmetries: - - 1 a1g 2 a2u 3 a1g 4 a2u 5 eu - 6 eu 7 a1g 8 eg 9 eg 10 a2u - 11 a1g 12 a2u - - - Symmetry analysis of molecular orbitals - initial beta - ------------------------------------------------------ - - Numbering of irreducible representations: - - 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g - 6 b1u 7 b2g 8 b2u 9 eg 10 eu - - Orbital symmetries: - - 1 a1g 2 a2u 3 a1g 4 a2u 5 eu - 6 eu 7 a1g 8 eg 9 eg 10 a2u - 11 a1g 12 a2u - - Time after variat. SCF: 1.5 - Time prior to 1st pass: 1.5 - Local filesystem for scratch_dir - - Grid_pts file = ./libxc_he2p_wb97.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 3148677 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.15 26152262 - Stack Space remaining (MW): 26.21 26213900 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0122504864 -6.86D+00 5.35D-05 2.93D-05 1.6 - 2.97D-05 1.91D-05 - d= 0,ls=0.0,diis 2 -5.0122589506 -8.46D-06 1.14D-05 6.02D-07 1.6 - 7.26D-06 3.22D-07 - d= 0,ls=0.0,diis 3 -5.0122592209 -2.70D-07 1.54D-06 9.17D-09 1.7 - 1.43D-06 1.10D-08 - d= 0,ls=0.0,diis 4 -5.0122592283 -7.40D-09 1.76D-07 9.23D-11 1.7 - 1.38D-07 1.00D-10 - d= 0,ls=0.0,diis 5 -5.0122592284 -7.75D-11 1.99D-08 6.90D-13 1.8 - 6.69D-09 2.82D-13 - - - Total DFT energy = -5.012259228376 - One electron energy = -8.812269625259 - Coulomb energy = 3.600369450869 - Exchange-Corr. energy = -1.651715098089 - Nuclear repulsion energy = 1.851356044103 - - Numeric. integr. density = 3.000000021623 - - Total iterative time = 0.3s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1g 1.0 1.0 - a1u 0.0 0.0 - a2g 0.0 0.0 - a2u 1.0 0.0 - b1g 0.0 0.0 - b1u 0.0 0.0 - b2g 0.0 0.0 - b2u 0.0 0.0 - eg 0.0 0.0 - eu 0.0 0.0 - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 0.999 0.998 0.999 0.998 0.772 0.772 0.999 0.930 0.930 0.998 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 15 16 17 18 19 21 - overlap 0.999 0.999 1.000 1.000 0.855 0.855 0.999 1.000 1.000 0.807 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 24 23 25 26 27 28 29 30 - overlap 0.807 1.000 0.972 0.972 1.000 0.866 0.866 1.000 1.000 1.000 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 37 36 39 38 41 - overlap 1.000 0.905 0.905 1.000 1.000 1.000 1.000 1.000 1.000 0.996 - - - alpha 41 42 43 44 45 46 - beta 40 43 42 44 45 46 - overlap 0.996 0.975 0.975 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7524 (Exact = 0.7500) - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 9.342267136234 0.000000000000 0.000000000000 - 0.000000000000 9.342267136234 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - Line search: - step= 1.00 grad=-4.8D-05 hess= 2.9D-05 energy= -5.012259 mode=downhill - new step= 0.83 predicted energy= -5.012260 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 2 - -------- - - - Geometry "geometry" -> "he2" - ---------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 he 2.0000 0.00000000 0.00000000 0.57078791 - 2 he 2.0000 0.00000000 0.00000000 -0.57078791 - - Atomic Mass - ----------- - - he 4.002600 - - - Effective nuclear repulsion energy (a.u.) 1.8541992055 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name D4h - Group number 28 - Group order 16 - No. of unique centers 1 - - Symmetry unique atoms - - 1 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - he aug-cc-pvtz 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a1g 9 - a1u 0 - a2g 0 - a2u 9 - b1g 2 - b1u 2 - b2g 2 - b2u 2 - eg 10 - eu 10 - - int_init: cando_txs set to always be F - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 2 - No. of electrons : 3 - Alpha electrons : 2 - Beta electrons : 1 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 46 - number of shells: 18 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 + Using LibXC version 5.1.5 Hartree-Fock (Exact) Exchange 1.000 hyb_gga_xc_wb97 1.000 @@ -1796,38 +882,39 @@ task dft Time after variat. SCF: 1.8 Time prior to 1st pass: 1.8 - Local filesystem for scratch_dir Grid_pts file = ./libxc_he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 3148677 + Max. records in memory = 16 Max. recs in file = 1003483 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.15 26152262 - Stack Space remaining (MW): 26.21 26213900 + Heap Space remaining (MW): 12.91 12909836 + Stack Space remaining (MW): 13.11 13106708 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0122597877 -6.87D+00 9.12D-06 8.50D-07 1.9 - 5.08D-06 5.59D-07 - d= 0,ls=0.0,diis 2 -5.0122600352 -2.48D-07 1.94D-06 1.76D-08 1.9 - 1.24D-06 9.39D-09 - d= 0,ls=0.0,diis 3 -5.0122600431 -7.90D-09 2.63D-07 2.68D-10 2.0 - 2.44D-07 3.22D-10 - d= 0,ls=0.0,diis 4 -5.0122600433 -2.16D-10 3.02D-08 2.73D-12 2.0 - 2.37D-08 2.97D-12 + d= 0,ls=0.0,diis 1 -5.0120393347 -6.83D+00 1.60D-04 2.73D-04 2.0 + 9.59D-05 1.88D-04 + d= 0,ls=0.0,diis 2 -5.0121230469 -8.37D-05 3.40D-05 5.80D-06 2.2 + 2.30D-05 3.14D-06 + d= 0,ls=0.0,diis 3 -5.0121256720 -2.63D-06 4.63D-06 8.87D-08 2.3 + 4.47D-06 1.08D-07 + d= 0,ls=0.0,diis 4 -5.0121257442 -7.22D-08 5.45D-07 9.71D-10 2.5 + 4.49D-07 1.03D-09 + d= 0,ls=0.0,diis 5 -5.0121257450 -8.04D-10 5.74D-08 6.59D-12 2.7 + 1.80D-08 3.01D-12 - Total DFT energy = -5.012260043320 - One electron energy = -8.816632884080 - Coulomb energy = 3.602226671122 - Exchange-Corr. energy = -1.652053035851 - Nuclear repulsion energy = 1.854199205490 + Total DFT energy = -5.012125744985 + One electron energy = -8.761393251472 + Coulomb energy = 3.578738117971 + Exchange-Corr. energy = -1.647811762010 + Nuclear repulsion energy = 1.818341150527 - Numeric. integr. density = 3.000000022513 + Numeric. integr. density = 3.000000009773 - Total iterative time = 0.2s + Total iterative time = 0.8s @@ -1853,33 +940,33 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 6 5 7 9 8 10 - overlap 0.999 0.998 0.999 0.998 0.819 0.819 0.999 0.869 0.869 0.998 + beta 1 2 3 4 5 6 7 9 8 10 + overlap 0.999 0.998 0.999 0.998 0.926 0.926 0.999 0.790 0.790 0.998 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 12 14 13 15 16 17 18 19 20 - overlap 0.999 0.999 1.000 1.000 0.995 0.995 0.999 1.000 1.000 0.788 + overlap 0.999 0.999 1.000 1.000 0.816 0.816 0.999 1.000 1.000 0.762 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 24 23 25 27 26 28 29 30 - overlap 0.788 1.000 0.925 0.925 1.000 0.953 0.953 1.000 1.000 1.000 + beta 21 22 24 23 25 26 27 28 29 30 + overlap 0.762 1.000 0.833 0.833 1.000 0.772 0.772 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 33 32 34 35 37 36 38 39 41 - overlap 1.000 0.945 0.945 1.000 1.000 1.000 1.000 0.746 0.746 0.910 + beta 31 32 33 35 34 36 37 38 39 40 + overlap 1.000 0.960 0.960 1.000 1.000 1.000 1.000 0.784 0.784 0.995 alpha 41 42 43 44 45 46 - beta 40 43 42 44 45 46 - overlap 0.910 0.979 0.979 1.000 1.000 1.000 + beta 41 42 43 44 45 46 + overlap 0.995 1.000 0.993 0.993 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- - = 0.7524 (Exact = 0.7500) + = 0.7525 (Exact = 0.7500) center of mass @@ -1888,129 +975,57 @@ task dft moments of inertia (a.u.) ------------------ - 9.313638918906 0.000000000000 0.000000000000 - 0.000000000000 9.313638918906 0.000000000000 + 9.684594549553 0.000000000000 0.000000000000 + 0.000000000000 9.684594549553 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 2 - No. of electrons : 3 - Alpha electrons : 2 - Beta electrons : 1 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 46 - number of shells: 18 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 1.000 - hyb_gga_xc_wb97 1.000 - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.40 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - he 0.35 70 9.0 590 - Grid pruning is: on - Number of quadrature shells: 70 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-10 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - Using symmetry - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 he 0.000000 0.000000 1.078633 0.000000 0.000000 -0.000011 - 2 he 0.000000 0.000000 -1.078633 0.000000 0.000000 0.000011 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.15 | - ---------------------------------------- - | WALL | 0.00 | 0.15 | - ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -5.01226004 -2.0D-05 0.00001 0.00001 0.00457 0.00791 2.2 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.14158 -0.00001 - + Line search: + step= 1.00 grad=-9.6D-04 hess= 2.6D-04 energy= -5.012126 mode=downhill + new step= 1.85 predicted energy= -5.012315 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "he2" + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 he 2.0000 0.00000000 0.00000000 0.56672640 + 2 he 2.0000 0.00000000 0.00000000 -0.56672640 + + Atomic Mass + ----------- + + he 4.002600 + + + Effective nuclear repulsion energy (a.u.) 1.8674875668 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D4h + Group number 28 + Group order 16 + No. of unique centers 1 + + Symmetry unique atoms + + 1 + NWChem DFT Module ----------------- @@ -2063,7 +1078,7 @@ task dft XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 5.1.5 Hartree-Fock (Exact) Exchange 1.000 hyb_gga_xc_wb97 1.000 @@ -2144,36 +1159,41 @@ task dft 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - Time after variat. SCF: 2.2 - Time prior to 1st pass: 2.2 - Local filesystem for scratch_dir + Time after variat. SCF: 2.7 + Time prior to 1st pass: 2.7 Grid_pts file = ./libxc_he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 3148677 + Max. records in memory = 16 Max. recs in file = 1003483 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.15 26152262 - Stack Space remaining (MW): 26.21 26213900 + Heap Space remaining (MW): 12.91 12909836 + Stack Space remaining (MW): 13.11 13106708 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0122600436 -6.87D+00 1.88D-07 3.53D-10 2.3 - 1.03D-07 2.29D-10 - d= 0,ls=0.0,diis 2 -5.0122600437 -1.02D-10 3.99D-08 7.30D-12 2.3 - 2.50D-08 3.79D-12 + d= 0,ls=0.0,diis 1 -5.0121660036 -6.88D+00 1.56D-04 2.48D-04 2.9 + 8.73D-05 1.65D-04 + d= 0,ls=0.0,diis 2 -5.0122389143 -7.29D-05 3.32D-05 5.20D-06 3.0 + 2.12D-05 2.74D-06 + d= 0,ls=0.0,diis 3 -5.0122412373 -2.32D-06 4.52D-06 7.88D-08 3.2 + 4.16D-06 9.52D-08 + d= 0,ls=0.0,diis 4 -5.0122413011 -6.38D-08 5.27D-07 8.22D-10 3.3 + 4.12D-07 8.95D-10 + d= 0,ls=0.0,diis 5 -5.0122413018 -6.90D-10 5.96D-08 6.03D-12 3.5 + 1.99D-08 2.46D-12 - Total DFT energy = -5.012260043691 - One electron energy = -8.816544473239 - Coulomb energy = 3.602188876373 - Exchange-Corr. energy = -1.652045923173 - Nuclear repulsion energy = 1.854141476349 + Total DFT energy = -5.012241301836 + One electron energy = -8.836987227222 + Coulomb energy = 3.610893067963 + Exchange-Corr. energy = -1.653634709377 + Nuclear repulsion energy = 1.867487566799 - Numeric. integr. density = 3.000000022496 + Numeric. integr. density = 3.000000024899 - Total iterative time = 0.1s + Total iterative time = 0.8s @@ -2200,27 +1220,378 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 6 5 7 8 9 10 - overlap 0.999 0.998 0.999 0.998 0.858 0.858 0.999 0.992 0.992 0.998 + overlap 0.999 0.998 0.999 0.998 0.840 0.840 0.999 0.824 0.824 0.998 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 15 16 17 18 19 20 - overlap 0.999 0.999 1.000 1.000 0.863 0.863 0.999 1.000 1.000 0.807 + beta 11 12 14 13 16 15 17 21 20 18 + overlap 0.999 0.999 1.000 1.000 0.917 0.917 0.999 0.856 0.856 1.000 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 27 26 28 29 30 - overlap 0.807 1.000 0.861 0.861 1.000 0.877 0.877 1.000 1.000 1.000 + beta 19 22 24 23 25 26 27 28 29 30 + overlap 1.000 1.000 0.929 0.929 1.000 0.856 0.856 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 37 36 39 38 41 - overlap 1.000 0.990 0.990 1.000 1.000 1.000 1.000 0.985 0.985 0.998 + beta 31 32 33 34 35 37 36 38 39 41 + overlap 1.000 0.931 0.931 1.000 1.000 1.000 1.000 0.795 0.795 0.997 alpha 41 42 43 44 45 46 beta 40 43 42 44 45 46 - overlap 0.998 0.941 0.941 1.000 1.000 1.000 + overlap 0.997 0.847 0.847 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7523 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 9.181565565332 0.000000000000 0.000000000000 + 0.000000000000 9.181565565332 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 3 + Alpha electrons : 2 + Beta electrons : 1 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 46 + number of shells: 18 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 5.1.5 + Hartree-Fock (Exact) Exchange 1.000 + hyb_gga_xc_wb97 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.40 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + he 0.35 70 9.0 590 + Grid pruning is: on + Number of quadrature shells: 70 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 1.00 + wavefunction = open shell + + Using symmetry + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 he 0.000000 0.000000 1.070958 0.000000 0.000000 -0.002448 + 2 he 0.000000 0.000000 -1.070958 0.000000 0.000000 0.002448 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.65 | + ---------------------------------------- + | WALL | 0.00 | 0.65 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -5.01224130 -8.2D-04 0.00245 0.00245 0.03630 0.06288 4.2 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.13345 -0.00245 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + he aug-cc-pvtz 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a1g 9 + a1u 0 + a2g 0 + a2u 9 + b1g 2 + b1u 2 + b2g 2 + b2u 2 + eg 10 + eu 10 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 3 + Alpha electrons : 2 + Beta electrons : 1 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 46 + number of shells: 18 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 5.1.5 + Hartree-Fock (Exact) Exchange 1.000 + hyb_gga_xc_wb97 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.40 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + he 0.35 70 9.0 590 + Grid pruning is: on + Number of quadrature shells: 70 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu + 6 eu 7 a1g 8 eg 9 eg 10 a2u + 11 a1g 12 a2u + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu + 6 eu 7 a1g 8 eg 9 eg 10 a2u + 11 a1g 12 a2u + + Time after variat. SCF: 4.2 + Time prior to 1st pass: 4.2 + + Grid_pts file = ./libxc_he2p_wb97.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 16 Max. recs in file = 1003453 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.91 12909836 + Stack Space remaining (MW): 13.11 13106708 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -5.0122511226 -6.86D+00 5.17D-05 2.74D-05 4.4 + 2.87D-05 1.79D-05 + d= 0,ls=0.0,diis 2 -5.0122590403 -7.92D-06 1.10D-05 5.63D-07 4.5 + 7.02D-06 3.01D-07 + d= 0,ls=0.0,diis 3 -5.0122592931 -2.53D-07 1.49D-06 8.58D-09 4.7 + 1.38D-06 1.03D-08 + d= 0,ls=0.0,diis 4 -5.0122593001 -6.92D-09 1.70D-07 8.63D-11 4.9 + 1.33D-07 9.39D-11 + d= 0,ls=0.0,diis 5 -5.0122593001 -7.26D-11 1.93D-08 6.46D-13 5.0 + 6.47D-09 2.64D-13 + + + Total DFT energy = -5.012259300125 + One electron energy = -8.812462012953 + Coulomb energy = 3.600451327660 + Exchange-Corr. energy = -1.651729981443 + Nuclear repulsion energy = 1.851481366612 + + Numeric. integr. density = 3.000000021664 + + Total iterative time = 0.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1g 1.0 1.0 + a1u 0.0 0.0 + a2g 0.0 0.0 + a2u 1.0 0.0 + b1g 0.0 0.0 + b1u 0.0 0.0 + b2g 0.0 0.0 + b2u 0.0 0.0 + eg 0.0 0.0 + eu 0.0 0.0 + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 6 5 7 9 8 10 + overlap 0.999 0.998 0.999 0.998 0.967 0.967 0.999 0.758 0.758 0.998 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 14 13 16 15 17 18 19 21 + overlap 0.999 0.999 1.000 1.000 0.820 0.820 0.999 1.000 1.000 0.776 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 22 23 24 25 26 27 28 29 30 + overlap 0.776 1.000 0.816 0.816 1.000 0.773 0.773 1.000 1.000 1.000 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 33 32 34 35 37 36 38 39 40 + overlap 1.000 0.876 0.876 1.000 1.000 1.000 1.000 0.877 0.877 0.995 + + + alpha 41 42 43 44 45 46 + beta 41 43 42 44 45 46 + overlap 0.995 0.763 0.763 1.000 1.000 1.000 -------------------------- Expectation value of S2: @@ -2234,11 +1605,633 @@ task dft moments of inertia (a.u.) ------------------ - 9.314218892709 0.000000000000 0.000000000000 - 0.000000000000 9.314218892709 0.000000000000 + 9.341002465954 0.000000000000 0.000000000000 + 0.000000000000 9.341002465954 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Line search: - step= 1.00 grad=-7.2D-10 hess= 3.5D-10 energy= -5.012260 mode=accept + step= 1.00 grad=-4.5D-05 hess= 2.7D-05 energy= -5.012259 mode=downhill + new step= 0.83 predicted energy= -5.012260 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "he2" + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 he 2.0000 0.00000000 0.00000000 0.57078881 + 2 he 2.0000 0.00000000 0.00000000 -0.57078881 + + Atomic Mass + ----------- + + he 4.002600 + + + Effective nuclear repulsion energy (a.u.) 1.8541962898 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D4h + Group number 28 + Group order 16 + No. of unique centers 1 + + Symmetry unique atoms + + 1 + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + he aug-cc-pvtz 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a1g 9 + a1u 0 + a2g 0 + a2u 9 + b1g 2 + b1u 2 + b2g 2 + b2u 2 + eg 10 + eu 10 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 3 + Alpha electrons : 2 + Beta electrons : 1 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 46 + number of shells: 18 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 5.1.5 + Hartree-Fock (Exact) Exchange 1.000 + hyb_gga_xc_wb97 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.40 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + he 0.35 70 9.0 590 + Grid pruning is: on + Number of quadrature shells: 70 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu + 6 eu 7 a1g 8 eg 9 eg 10 a2u + 11 a1g 12 a2u + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu + 6 eu 7 a1g 8 eg 9 eg 10 a2u + 11 a1g 12 a2u + + Time after variat. SCF: 5.0 + Time prior to 1st pass: 5.0 + + Grid_pts file = ./libxc_he2p_wb97.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 16 Max. recs in file = 1003453 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.91 12909836 + Stack Space remaining (MW): 13.11 13106708 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -5.0122598102 -6.87D+00 8.71D-06 7.75D-07 5.2 + 4.85D-06 5.10D-07 + d= 0,ls=0.0,diis 2 -5.0122600360 -2.26D-07 1.86D-06 1.61D-08 5.4 + 1.18D-06 8.56D-09 + d= 0,ls=0.0,diis 3 -5.0122600432 -7.20D-09 2.51D-07 2.44D-10 5.5 + 2.33D-07 2.94D-10 + d= 0,ls=0.0,diis 4 -5.0122600434 -1.97D-10 2.89D-08 2.49D-12 5.7 + 2.26D-08 2.70D-12 + + + Total DFT energy = -5.012260043357 + One electron energy = -8.816628411353 + Coulomb energy = 3.602224760588 + Exchange-Corr. energy = -1.652052682373 + Nuclear repulsion energy = 1.854196289781 + + Numeric. integr. density = 3.000000022512 + + Total iterative time = 0.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1g 1.0 1.0 + a1u 0.0 0.0 + a2g 0.0 0.0 + a2u 1.0 0.0 + b1g 0.0 0.0 + b1u 0.0 0.0 + b2g 0.0 0.0 + b2u 0.0 0.0 + eg 0.0 0.0 + eu 0.0 0.0 + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 6 5 7 9 8 10 + overlap 0.999 0.998 0.999 0.998 0.923 0.923 0.999 0.853 0.853 0.998 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 14 13 16 15 17 18 19 20 + overlap 0.999 0.999 1.000 1.000 0.810 0.810 0.999 1.000 1.000 0.929 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 24 23 25 26 27 28 29 30 + overlap 0.929 1.000 0.997 0.997 1.000 0.872 0.872 1.000 1.000 1.000 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 35 37 36 39 38 40 + overlap 1.000 0.724 0.724 1.000 1.000 1.000 1.000 0.998 0.998 0.958 + + + alpha 41 42 43 44 45 46 + beta 41 43 42 44 45 46 + overlap 0.958 0.722 0.722 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7524 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 9.313668210173 0.000000000000 0.000000000000 + 0.000000000000 9.313668210173 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 3 + Alpha electrons : 2 + Beta electrons : 1 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 46 + number of shells: 18 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 5.1.5 + Hartree-Fock (Exact) Exchange 1.000 + hyb_gga_xc_wb97 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.40 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + he 0.35 70 9.0 590 + Grid pruning is: on + Number of quadrature shells: 70 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 1.00 + wavefunction = open shell + + Using symmetry + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 he 0.000000 0.000000 1.078634 0.000000 0.000000 -0.000010 + 2 he 0.000000 0.000000 -1.078634 0.000000 0.000000 0.000010 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.65 | + ---------------------------------------- + | WALL | 0.00 | 0.65 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -5.01226004 -1.9D-05 0.00001 0.00001 0.00443 0.00768 6.4 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.14158 -0.00001 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + he aug-cc-pvtz 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a1g 9 + a1u 0 + a2g 0 + a2u 9 + b1g 2 + b1u 2 + b2g 2 + b2u 2 + eg 10 + eu 10 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 3 + Alpha electrons : 2 + Beta electrons : 1 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 46 + number of shells: 18 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 5.1.5 + Hartree-Fock (Exact) Exchange 1.000 + hyb_gga_xc_wb97 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.40 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + he 0.35 70 9.0 590 + Grid pruning is: on + Number of quadrature shells: 70 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu + 6 eu 7 a1g 8 eg 9 eg 10 a2u + 11 a1g 12 a2u + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu + 6 eu 7 a1g 8 eg 9 eg 10 a2u + 11 a1g 12 a2u + + Time after variat. SCF: 6.4 + Time prior to 1st pass: 6.4 + + Grid_pts file = ./libxc_he2p_wb97.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 16 Max. recs in file = 1003463 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.91 12909836 + Stack Space remaining (MW): 13.11 13106708 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -5.0122600436 -6.87D+00 1.79D-07 3.19D-10 6.6 + 9.76D-08 2.07D-10 + d= 0,ls=0.0,diis 2 -5.0122600437 -9.26D-11 3.80D-08 6.61D-12 6.7 + 2.37D-08 3.43D-12 + + + Total DFT energy = -5.012260043693 + One electron energy = -8.816544309111 + Coulomb energy = 3.602188807186 + Exchange-Corr. energy = -1.652045915767 + Nuclear repulsion energy = 1.854141373998 + + Numeric. integr. density = 3.000000022496 + + Total iterative time = 0.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1g 1.0 1.0 + a1u 0.0 0.0 + a2g 0.0 0.0 + a2u 1.0 0.0 + b1g 0.0 0.0 + b1u 0.0 0.0 + b2g 0.0 0.0 + b2u 0.0 0.0 + eg 0.0 0.0 + eu 0.0 0.0 + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 9 8 10 + overlap 0.999 0.998 0.999 0.998 0.982 0.982 0.999 0.716 0.716 0.998 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 14 13 16 15 17 18 19 20 + overlap 0.999 0.999 1.000 1.000 0.879 0.879 0.999 1.000 1.000 0.755 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 24 23 25 26 27 28 29 30 + overlap 0.755 1.000 0.731 0.731 1.000 0.752 0.752 1.000 1.000 1.000 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 33 32 34 35 37 36 39 38 41 + overlap 1.000 0.974 0.974 1.000 1.000 1.000 1.000 0.840 0.840 0.744 + + + alpha 41 42 43 44 45 46 + beta 40 43 42 44 45 46 + overlap 0.744 0.789 0.789 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7524 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 9.314219921020 0.000000000000 0.000000000000 + 0.000000000000 9.314219921020 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + Line search: + step= 1.00 grad=-6.5D-10 hess= 3.1D-10 energy= -5.012260 mode=accept new step= 1.00 predicted energy= -5.012260 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -2256,8 +2249,8 @@ task dft No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 he 2.0000 0.00000000 0.00000000 0.57080569 - 2 he 2.0000 0.00000000 0.00000000 -0.57080569 + 1 he 2.0000 0.00000000 0.00000000 0.57080572 + 2 he 2.0000 0.00000000 0.00000000 -0.57080572 Atomic Mass ----------- @@ -2265,7 +2258,7 @@ task dft he 4.002600 - Effective nuclear repulsion energy (a.u.) 1.8541414763 + Effective nuclear repulsion energy (a.u.) 1.8541413740 Nuclear Dipole moment (a.u.) ---------------------------- @@ -2316,7 +2309,7 @@ task dft The DFT is already converged - Total DFT energy = -5.012260043691 + Total DFT energy = -5.012260043693 General Information @@ -2340,7 +2333,7 @@ task dft XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 5.1.5 Hartree-Fock (Exact) Exchange 1.000 hyb_gga_xc_wb97 1.000 @@ -2413,15 +2406,15 @@ task dft ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.15 | + | CPU | 0.00 | 0.65 | ---------------------------------------- - | WALL | 0.00 | 0.15 | + | WALL | 0.00 | 0.65 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -5.01226004 -3.7D-10 0.00000 0.00000 0.00002 0.00003 2.5 +@ 3 -5.01226004 -3.4D-10 0.00000 0.00000 0.00002 0.00003 7.4 ok ok ok ok @@ -2443,7 +2436,7 @@ task dft Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -5.01226004 -3.7D-10 0.00000 0.00000 0.00002 0.00003 2.5 +@ 3 -5.01226004 -3.4D-10 0.00000 0.00000 0.00002 0.00003 7.4 ok ok ok ok @@ -2466,8 +2459,8 @@ task dft No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 he 2.0000 0.00000000 0.00000000 0.57080569 - 2 he 2.0000 0.00000000 0.00000000 -0.57080569 + 1 he 2.0000 0.00000000 0.00000000 0.57080572 + 2 he 2.0000 0.00000000 0.00000000 -0.57080572 Atomic Mass ----------- @@ -2475,7 +2468,7 @@ task dft he 4.002600 - Effective nuclear repulsion energy (a.u.) 1.8541414763 + Effective nuclear repulsion energy (a.u.) 1.8541413740 Nuclear Dipole moment (a.u.) ---------------------------- @@ -2511,7 +2504,7 @@ task dft 1 Stretch 1 2 1.14161 -0.05839 - Task times cpu: 2.3s wall: 2.3s + Task times cpu: 7.3s wall: 7.3s NWChem Input Module @@ -2556,7 +2549,7 @@ task dft XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 5.1.5 Hartree-Fock (Exact) Exchange 1.000 hyb_gga_xc_wb97 1.000 @@ -2636,42 +2629,41 @@ task dft HOMO = -1.998921 LUMO = -0.495551 - Time after variat. SCF: 2.5 - Time prior to 1st pass: 2.5 - Local filesystem for scratch_dir + Time after variat. SCF: 7.4 + Time prior to 1st pass: 7.4 Grid_pts file = ./libxc_he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 3148677 + Max. records in memory = 16 Max. recs in file = 1003463 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.15 26152358 - Stack Space remaining (MW): 26.21 26214076 + Heap Space remaining (MW): 12.91 12909980 + Stack Space remaining (MW): 13.11 13106884 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9948953783 -1.99D+00 1.59D-03 2.65D-03 2.5 + d= 0,ls=0.0,diis 1 -1.9948959143 -1.99D+00 1.59D-03 2.65D-03 7.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9953961278 -5.01D-04 2.32D-04 4.61D-05 2.5 + d= 0,ls=0.0,diis 2 -1.9953966580 -5.01D-04 2.32D-04 4.61D-05 7.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9954103671 -1.42D-05 5.01D-06 3.98D-08 2.5 + d= 0,ls=0.0,diis 3 -1.9954103669 -1.37D-05 5.05D-06 4.01D-08 7.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9954103819 -1.48D-08 1.41D-07 1.04D-11 2.6 + d= 0,ls=0.0,diis 4 -1.9954103819 -1.49D-08 1.41D-07 1.03D-11 7.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9954103819 -2.89D-12 6.57D-09 3.17D-14 2.6 + d= 0,ls=0.0,diis 5 -1.9954103819 -2.87D-12 6.99D-09 3.51D-14 7.6 0.00D+00 0.00D+00 - Total DFT energy = -1.995410381891 - One electron energy = -1.998365113591 - Coulomb energy = 0.619242792435 - Exchange-Corr. energy = -0.616288060735 + Total DFT energy = -1.995410381896 + One electron energy = -1.998365113573 + Coulomb energy = 0.619242791187 + Exchange-Corr. energy = -0.616288059510 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.000000000000 - Total iterative time = 0.1s + Total iterative time = 0.2s @@ -2680,18 +2672,18 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 10 7 7 11 - overlap 0.919 0.918 0.876 0.892 0.969 0.930 0.716 0.750 0.595 0.826 + beta 1 2 3 5 4 6 8 8 9 7 + overlap 1.000 0.961 0.641 0.775 0.840 0.961 0.537 0.747 0.701 0.708 alpha 11 12 13 14 15 16 17 18 19 20 - beta 8 13 12 14 15 16 17 18 19 20 - overlap 0.786 0.911 0.913 0.985 0.993 0.865 0.857 0.739 0.961 0.851 + beta 11 12 14 12 15 16 17 18 19 20 + overlap 0.625 0.613 0.704 0.780 1.000 0.803 0.873 0.754 0.930 0.988 alpha 21 22 23 - beta 22 22 23 - overlap 0.705 0.707 0.982 + beta 22 23 21 + overlap 0.856 0.687 0.693 -------------------------- Expectation value of S2: @@ -2699,7 +2691,7 @@ task dft = 0.7500 (Exact = 0.7500) - Task times cpu: 0.1s wall: 0.1s + Task times cpu: 0.2s wall: 0.2s NWChem Input Module @@ -2744,7 +2736,7 @@ task dft XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 5.1.5 Hartree-Fock (Exact) Exchange 1.000 hyb_gga_xc_wb97 1.000 @@ -2795,46 +2787,45 @@ task dft - Time after variat. SCF: 2.6 - Time prior to 1st pass: 2.6 - Local filesystem for scratch_dir + Time after variat. SCF: 7.6 + Time prior to 1st pass: 7.6 Grid_pts file = ./libxc_he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 3148677 + Max. records in memory = 16 Max. recs in file = 1003453 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.15 26152358 - Stack Space remaining (MW): 26.21 26214076 + Heap Space remaining (MW): 12.91 12909980 + Stack Space remaining (MW): 13.11 13106884 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8265973561 -2.83D+00 6.31D-03 1.02D-01 2.6 - 6.61D-03 8.04D-02 - d= 0,ls=0.0,diis 2 -2.8920163668 -6.54D-02 4.39D-03 1.31D-02 2.6 - 3.11D-03 7.42D-03 - d= 0,ls=0.0,diis 3 -2.9019894168 -9.97D-03 3.05D-04 7.31D-05 2.6 - 2.61D-04 1.48D-04 - d= 0,ls=0.0,diis 4 -2.9020694255 -8.00D-05 1.03D-04 5.07D-06 2.7 - 6.49D-05 2.08D-06 - d= 0,ls=0.0,diis 5 -2.9020745504 -5.12D-06 2.74D-05 1.43D-07 2.7 - 1.48D-05 6.74D-08 - d= 0,ls=0.0,diis 6 -2.9020747139 -1.64D-07 5.92D-07 1.27D-10 2.7 - 5.14D-07 1.09D-10 - d= 0,ls=0.0,diis 7 -2.9020747140 -8.47D-11 1.96D-08 3.14D-13 2.7 - 1.85D-08 5.01D-13 + d= 0,ls=0.0,diis 1 -2.7893480763 -2.79D+00 1.05D-02 2.87D-01 7.6 + 1.16D-02 2.70D-01 + d= 0,ls=0.0,diis 2 -2.9007820078 -1.11D-01 7.82D-04 6.06D-03 7.7 + 9.02D-04 6.68D-03 + d= 0,ls=0.0,diis 3 -2.9020562728 -1.27D-03 1.69D-04 4.03D-05 7.7 + 2.67D-04 6.55D-05 + d= 0,ls=0.0,diis 4 -2.9020745397 -1.83D-05 1.05D-05 2.22D-07 7.7 + 1.40D-05 1.10D-07 + d= 0,ls=0.0,diis 5 -2.9020747018 -1.62D-07 3.52D-06 6.99D-09 7.8 + 4.59D-06 1.27D-08 + d= 0,ls=0.0,diis 6 -2.9020747140 -1.22D-08 3.52D-07 3.60D-11 7.8 + 2.79D-07 1.93D-11 + d= 0,ls=0.0,diis 7 -2.9020747140 -3.45D-11 6.72D-09 1.13D-14 7.9 + 3.73D-09 1.32D-14 Total DFT energy = -2.902074714017 - One electron energy = -3.875504869323 - Coulomb energy = 2.031123507608 - Exchange-Corr. energy = -1.057693352302 + One electron energy = -3.875505195257 + Coulomb energy = 2.031124125350 + Exchange-Corr. energy = -1.057693644110 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999999975 - Total iterative time = 0.1s + Total iterative time = 0.3s @@ -2843,26 +2834,26 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 10 7 11 8 - overlap 1.000 1.000 0.834 0.637 0.797 1.000 0.774 0.696 0.577 0.900 + beta 1 2 5 3 3 6 8 11 10 7 + overlap 1.000 1.000 0.883 0.714 0.700 1.000 0.730 0.941 0.857 0.629 alpha 11 12 13 14 15 16 17 18 19 20 - beta 9 13 12 14 15 16 17 18 20 19 - overlap 0.652 0.861 0.888 0.837 1.000 0.778 0.959 0.791 0.883 0.942 + beta 9 13 13 14 15 17 16 19 18 20 + overlap 0.753 0.661 0.738 0.801 1.000 0.890 0.724 0.683 0.762 0.801 alpha 21 22 23 beta 22 21 23 - overlap 0.707 0.748 0.958 + overlap 0.990 0.933 0.938 -------------------------- Expectation value of S2: -------------------------- - = 0.0000 (Exact = 0.0000) + = -0.0000 (Exact = 0.0000) - Task times cpu: 0.1s wall: 0.1s + Task times cpu: 0.3s wall: 0.3s NWChem Input Module @@ -2874,6 +2865,17 @@ task dft No active global arrays + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 2196 2102 1.47e+05 3.36e+04 1.35e+04 0 0 3930 +number of processes/call -5.66e+13 1.29e+14 -2.56e+14 0.00e+00 0.00e+00 +bytes total: 1.21e+08 3.56e+07 7.29e+07 0.00e+00 0.00e+00 3.14e+04 +bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 1083392 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -2884,9 +2886,9 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 23 62 current total bytes 0 0 - maximum total bytes 499512 22512568 - maximum total K-bytes 500 22513 - maximum total M-bytes 1 23 + maximum total bytes 1581016 22512552 + maximum total K-bytes 1582 22513 + maximum total M-bytes 2 23 CITATION @@ -2922,25 +2924,24 @@ MA usage statistics: AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, - N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, - J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, - A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, - S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, - V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, - J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, - A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, - D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, - A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, - M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, - J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, - J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, - M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, - J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, - R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, - K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, + A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, + O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, + Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, + T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, + G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, + K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, + T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, + E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, + R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 2.7s wall: 2.7s + Total times cpu: 7.9s wall: 7.9s diff --git a/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.nw b/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.nw index 6d4519b0df..74e03db8fd 100644 --- a/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.nw +++ b/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.nw @@ -52,4 +52,6 @@ bsse mon first 1 2 3 mon second 4 5 6 end -task dft energy + +task dft optimize + diff --git a/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.out b/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.out index 77263987de..cc33bbd854 100644 --- a/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.out +++ b/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.out @@ -1,5 +1,4 @@ - argument 1 = libxc_waterdimer_bmk - Unable to open libxc_waterdimer_bmk --- appending .nw + argument 1 = /tahoma/edo/actions-runner/_work/nwchem/nwchem.3678483314.88.ompi41x/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.nw NWChem w/ OpenMP: maximum threads = 1 @@ -59,7 +58,9 @@ bsse mon first 1 2 3 mon second 4 5 6 end -task dft energy + +task dft optimize + ================================================================================ @@ -67,7 +68,7 @@ task dft energy - Northwest Computational Chemistry Package (NWChem) 7.3.1 + Northwest Computational Chemistry Package (NWChem) 7.2.0 -------------------------------------------------------- @@ -75,7 +76,7 @@ task dft energy Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2025 + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -100,21 +101,21 @@ task dft energy Job information --------------- - hostname = s1.emsl.pnl.gov + hostname = t83.emsl.pnl.gov program = /opt/nwchem/bin/nwchem - date = Wed Jan 28 13:07:21 2026 + date = Mon Dec 12 17:44:31 2022 - compiled = Wed_Jan_28_20:45:20_2026 + compiled = Mon_Dec_12_20:14:36_2022 source = /nwchem - nwchem branch = 7.3.1 - nwchem revision = v7.2.0-beta1-1779-gddfeeee6bd - ga revision = 5.9.2 + nwchem branch = 7.2.0 + nwchem revision = N/A + ga revision = 5.8.0 use scalapack = T - input = libxc_waterdimer_bmk.nw + input = /tahoma/edo/actions-runner/_work/nwchem/nwchem.3678483314.88.ompi41x/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.nw prefix = w2_mbk. - data base = /big_scratch/w2_mbk.db + data base = ./w2_mbk.db status = startup - nproc = 87 + nproc = 51 time left = -1s @@ -122,10 +123,10 @@ task dft energy Memory information ------------------ - heap = 142643146 doubles = 1088.3 Mbytes - stack = 142643149 doubles = 1088.3 Mbytes - global = 81510371 doubles = 621.9 Mbytes (distinct from heap & stack) - total = 366796666 doubles = 2798.4 Mbytes + heap = 123883399 doubles = 945.2 Mbytes + stack = 123883395 doubles = 945.2 Mbytes + global = 70790513 doubles = 540.1 Mbytes (distinct from heap & stack) + total = 318557307 doubles = 2430.4 Mbytes verify = yes hardfail = no @@ -133,7 +134,7 @@ task dft energy Directory information --------------------- - 0 permanent = /big_scratch + 0 permanent = . 0 scratch = /big_scratch @@ -364,7 +365,7 @@ task dft energy library name resolved from: environment - library file name is: + library file name is: **** WARNING Zero Coefficient **** on atom " bqO" @@ -502,7 +503,7 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -523,12 +524,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -537,8 +532,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -557,6 +550,8 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -571,11 +566,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -587,12 +577,12 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -601,24 +591,8 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -628,17 +602,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -653,25 +616,13 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -679,10 +630,6 @@ task dft energy input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" @@ -691,11 +638,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -705,8 +647,7 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -715,12 +656,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -733,30 +668,16 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" @@ -768,35 +689,26 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -808,22 +720,12 @@ task dft energy angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -831,23 +733,18 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -855,13 +752,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -871,6 +761,8 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -882,37 +774,18 @@ task dft energy input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -927,14 +800,15 @@ task dft energy angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -947,12 +821,11 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -964,36 +837,33 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -1010,9 +880,9 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -1027,30 +897,21 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -1058,22 +919,12 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -1087,10 +938,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -1102,20 +949,9 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -1123,21 +959,14 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -1148,23 +977,9 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -1181,32 +996,6 @@ task dft energy angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -1214,9 +1003,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -1226,39 +1012,20 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -1266,18 +1033,13 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -1286,29 +1048,14 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" @@ -1320,16 +1067,14 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Basis "ao basis" -> "ao basis" (spherical) ----- bqH --- Exponent Coefficients -------------- --------------------------------------------------------- - - 1 S 7.54230000E+01 0.002407 1 S 1.13500000E+01 0.018487 1 S 2.59930000E+00 0.089742 @@ -1347,17 +1092,6 @@ task dft energy 7 P 6.70010000E-02 1.000000 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 8 D 1.25000000E+00 1.000000 9 D 8.93340000E-02 1.000000 @@ -1375,16 +1109,6 @@ task dft energy 1 S 5.98280000E+00 0.364650 2 S 2.21730000E+03 -0.000002 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 2 S 5.04740000E+02 -0.000058 2 S 1.42870000E+02 -0.000795 2 S 4.63000000E+01 -0.007313 @@ -1398,16 +1122,6 @@ task dft energy 5 S 6.81410000E-02 1.000000 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 6 P 6.04240000E+01 0.006895 6 P 1.39350000E+01 0.049005 6 P 4.15310000E+00 0.182550 @@ -1419,8 +1133,6 @@ task dft energy 9 P 4.18710000E-02 1.000000 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 10 D 2.20000000E+00 1.000000 11 D 6.50000000E-01 1.000000 @@ -1431,12 +1143,6 @@ task dft energy 14 F 1.67480000E-01 1.000000 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - O (Oxygen) ---------- Exponent Coefficients @@ -1445,11 +1151,6 @@ task dft energy 1 S 2.21730000E+03 0.004138 1 S 5.04740000E+02 0.021245 1 S 1.42870000E+02 0.082453 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" 1 S 4.63000000E+01 0.236710 1 S 1.63370000E+01 0.440390 1 S 5.98280000E+00 0.364650 @@ -1459,15 +1160,6 @@ task dft energy 2 S 1.42870000E+02 -0.000795 2 S 4.63000000E+01 -0.007313 2 S 1.63370000E+01 -0.040574 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 2 S 5.98280000E+00 -0.091594 2 S 1.67180000E+00 0.209400 @@ -1478,16 +1170,6 @@ task dft energy 5 S 6.81410000E-02 1.000000 6 P 6.04240000E+01 0.006895 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 6 P 1.39350000E+01 0.049005 6 P 4.15310000E+00 0.182550 6 P 1.41580000E+00 0.376330 @@ -1500,15 +1182,6 @@ task dft energy 10 D 2.20000000E+00 1.000000 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 11 D 6.50000000E-01 1.000000 12 D 1.25610000E-01 1.000000 @@ -1520,17 +1193,6 @@ task dft energy H (Hydrogen) ------------ Exponent Coefficients - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - -------------- --------------------------------------------------------- 1 S 7.54230000E+01 0.002407 1 S 1.13500000E+01 0.018487 @@ -1541,12 +1203,6 @@ task dft energy 3 S 7.41470000E-02 1.000000 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 4 S 2.23340000E-02 1.000000 5 P 1.60000000E+00 1.000000 @@ -1561,45 +1217,17 @@ task dft energy - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - - bqH aug-pc-2 9 23 4s3p2d bqO aug-pc-2 14 46 5s4p3d2f O aug-pc-2 14 46 5s4p3d2f - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - H aug-pc-2 9 23 4s3p2d - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -1611,21 +1239,11 @@ task dft energy H aug-pc-2 9 23 4s3p2d - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 Symmetry analysis of basis -------------------------- a1 35 a2 12 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - b1 27 b2 18 @@ -1633,65 +1251,16 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -1727,7 +1296,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -1799,39 +1368,40 @@ task dft energy 6 a1 7 b1 8 a1 9 b2 10 a1 11 b1 12 b1 13 a1 14 a2 15 b2 - Time after variat. SCF: 0.5 - Time prior to 1st pass: 0.5 + WARNING: movecs_in_org=atomic not equal to movecs_in=./w2_mbk.movecs + Time after variat. SCF: 1.6 + Time prior to 1st pass: 1.6 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 11646559 + Max. records in memory = 4 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.30 133298746 - Stack Space remaining (MW): 142.64 142642556 + Heap Space remaining (MW): 114.53 114526711 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.3899500270 -8.56D+01 7.42D-03 3.89D-01 0.6 - d= 0,ls=0.0,diis 2 -76.3917989674 -1.85D-03 3.20D-03 4.18D-01 0.7 - d= 0,ls=0.0,diis 3 -76.4258013166 -3.40D-02 4.27D-04 8.78D-03 0.8 - d= 0,ls=0.0,diis 4 -76.4265181886 -7.17D-04 1.19D-04 1.39D-04 1.0 - d= 0,ls=0.0,diis 5 -76.4265297402 -1.16D-05 4.13D-05 9.40D-07 1.1 - d= 0,ls=0.0,diis 6 -76.4265299388 -1.99D-07 6.57D-06 2.85D-08 1.2 - d= 0,ls=0.0,diis 7 -76.4265299447 -5.90D-09 1.19D-06 4.95D-10 1.3 - d= 0,ls=0.0,diis 8 -76.4265299448 -1.37D-10 9.65D-08 5.92D-12 1.4 + d= 0,ls=0.0,diis 1 -76.3899499773 -8.56D+01 7.42D-03 3.89D-01 1.7 + d= 0,ls=0.0,diis 2 -76.3917988320 -1.85D-03 3.20D-03 4.18D-01 1.8 + d= 0,ls=0.0,diis 3 -76.4258010036 -3.40D-02 4.27D-04 8.78D-03 1.9 + d= 0,ls=0.0,diis 4 -76.4265178623 -7.17D-04 1.19D-04 1.39D-04 2.0 + d= 0,ls=0.0,diis 5 -76.4265294139 -1.16D-05 4.13D-05 9.40D-07 2.1 + d= 0,ls=0.0,diis 6 -76.4265296124 -1.99D-07 6.56D-06 2.85D-08 2.2 + d= 0,ls=0.0,diis 7 -76.4265296183 -5.90D-09 1.19D-06 4.95D-10 2.3 + d= 0,ls=0.0,diis 8 -76.4265296184 -1.36D-10 9.64D-08 5.92D-12 2.4 - Total DFT energy = -76.426529944811 - One electron energy = -123.077294875819 - Coulomb energy = 46.756046929582 - Exchange-Corr. energy = -9.295061020453 + Total DFT energy = -76.426529618440 + One electron energy = -123.077294240679 + Coulomb energy = 46.756046150418 + Exchange-Corr. energy = -9.295060550057 Nuclear repulsion energy = 9.189779021879 - Numeric. integr. density = 10.000000012933 + Numeric. integr. density = 10.000000014574 - Total iterative time = 1.0s + Total iterative time = 0.9s @@ -1874,84 +1444,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -2006,24 +1498,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -2096,12 +1570,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -2144,19 +1612,12 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -2187,11 +1648,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -2211,12 +1667,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -2241,12 +1691,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -2265,24 +1709,11 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -2355,12 +1786,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -2385,12 +1810,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -2427,12 +1846,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -2457,12 +1870,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -2532,14 +1939,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -2552,16 +1951,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -2605,13 +1994,6 @@ task dft energy angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -2630,34 +2012,17 @@ task dft energy input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -2673,221 +2038,9 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" - General Information ------------------- SCF calculation type: DFT - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 @@ -2895,32 +2048,20 @@ task dft energy Beta electrons : 5 Charge : 0 Spin multiplicity: 1 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 50 - - This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 - **** WARNING Zero Coefficient **** on atom " O" - Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" gga_c_bmk 1.000 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: hyb_mgga_x_bmk 1.000 Grid Information @@ -2928,15 +2069,12 @@ task dft energy Grid used for XC integration: xfine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 12.0 1454 H 0.35 100 14.0 1202 Grid pruning is: on Number of quadrature shells: 200 - Spatial weights used: Erf1 Convergence Information @@ -2979,22 +2117,22 @@ task dft energy atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 0.218220 0.000000 0.000000 0.000245 - 2 H -1.443247 0.000000 -0.872881 -0.001243 0.000000 -0.000122 - 3 H 1.443247 0.000000 -0.872881 0.001243 0.000000 -0.000122 + 1 O 0.000000 0.000000 0.218220 0.000000 0.000000 0.000242 + 2 H -1.443247 0.000000 -0.872881 -0.001243 0.000000 -0.000121 + 3 H 1.443247 0.000000 -0.872881 0.001243 0.000000 -0.000121 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.04 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.04 | + | WALL | 0.00 | 0.06 | ---------------------------------------- no constraints, skipping 0.0000000000000000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -76.42652994 0.0D+00 0.00107 0.00094 0.00000 0.00000 1.8 +@ 0 -76.42652962 0.0D+00 0.00106 0.00094 0.00000 0.00000 2.9 @@ -3006,9 +2144,9 @@ task dft energy Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95743 0.00107 - 2 Stretch 1 3 0.95743 0.00107 - 3 Bend 2 1 3 105.82113 0.00062 + 1 Stretch 1 2 0.95743 0.00106 + 2 Stretch 1 3 0.95743 0.00106 + 3 Bend 2 1 3 105.82113 0.00063 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -3176,73 +2314,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -3657,12 +2728,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -3687,354 +2752,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -4056,21 +2773,10 @@ task dft energy Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- bqH aug-pc-2 9 23 4s3p2d bqO aug-pc-2 14 46 5s4p3d2f - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - O aug-pc-2 14 46 5s4p3d2f H aug-pc-2 9 23 4s3p2d @@ -4106,7 +2812,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -4168,36 +2874,36 @@ task dft energy 6 a1 7 b1 8 a1 9 b2 10 a1 11 b1 12 b1 13 a1 14 a2 15 b2 - Time after variat. SCF: 1.9 - Time prior to 1st pass: 1.9 + Time after variat. SCF: 3.0 + Time prior to 1st pass: 3.0 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 11646559 + Max. records in memory = 4 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.30 133298746 - Stack Space remaining (MW): 142.64 142642556 + Heap Space remaining (MW): 114.53 114526447 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265312862 -8.56D+01 6.91D-05 4.07D-05 2.0 - d= 0,ls=0.0,diis 2 -76.4265341777 -2.89D-06 2.56D-05 4.87D-06 2.1 - d= 0,ls=0.0,diis 3 -76.4265342486 -7.09D-08 8.07D-06 4.05D-06 2.2 - d= 0,ls=0.0,diis 4 -76.4265345745 -3.26D-07 2.10D-06 8.25D-09 2.4 - d= 0,ls=0.0,diis 5 -76.4265345754 -8.99D-10 6.18D-07 2.66D-10 2.5 + d= 0,ls=0.0,diis 1 -76.4265309686 -8.56D+01 6.92D-05 4.08D-05 3.1 + d= 0,ls=0.0,diis 2 -76.4265338654 -2.90D-06 2.56D-05 4.87D-06 3.2 + d= 0,ls=0.0,diis 3 -76.4265339359 -7.05D-08 8.08D-06 4.06D-06 3.3 + d= 0,ls=0.0,diis 4 -76.4265342621 -3.26D-07 2.11D-06 8.24D-09 3.4 + d= 0,ls=0.0,diis 5 -76.4265342629 -8.98D-10 6.17D-07 2.66D-10 3.5 - Total DFT energy = -76.426534575370 - One electron energy = -123.104384962827 - Coulomb energy = 46.768878131239 - Exchange-Corr. energy = -9.296673538218 - Nuclear repulsion energy = 9.205645794436 + Total DFT energy = -76.426534262950 + One electron energy = -123.104372394352 + Coulomb energy = 46.768870612755 + Exchange-Corr. energy = -9.296672374851 + Nuclear repulsion energy = 9.205639893498 - Numeric. integr. density = 10.000000012516 + Numeric. integr. density = 10.000000014248 - Total iterative time = 0.6s + Total iterative time = 0.5s @@ -4214,16 +2920,16 @@ task dft energy center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09782266 + x = 0.00000000 y = 0.00000000 z = 0.09782824 moments of inertia (a.u.) ------------------ - 2.143157719445 0.000000000000 0.000000000000 - 0.000000000000 6.306627233548 0.000000000000 - 0.000000000000 0.000000000000 4.163469514103 + 2.143197108382 0.000000000000 0.000000000000 + 0.000000000000 6.306633111564 0.000000000000 + 0.000000000000 0.000000000000 4.163436003182 Line search: - step= 1.00 grad=-1.4D-05 hess= 9.6D-06 energy= -76.426535 mode=accept - new step= 1.00 predicted energy= -76.426535 + step= 1.00 grad=-1.4D-05 hess= 9.6D-06 energy= -76.426534 mode=accept + new step= 1.00 predicted energy= -76.426534 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -4241,9 +2947,9 @@ task dft energy No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.11656647 - 2 H 1.0000 -0.76053866 0.00000000 -0.46245328 - 3 H 1.0000 0.76053866 0.00000000 -0.46245328 + 1 O 8.0000 0.00000000 0.00000000 0.11657001 + 2 H 1.0000 -0.76053560 0.00000000 -0.46245506 + 3 H 1.0000 0.76053560 0.00000000 -0.46245506 Atomic Mass ----------- @@ -4252,13 +2958,13 @@ task dft energy H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.2056457944 + Effective nuclear repulsion energy (a.u.) 9.2056398935 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0144094505 + 0.0000000000 0.0000000000 0.0144563736 Symmetry information -------------------- @@ -4278,546 +2984,6 @@ task dft energy - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -4897,70 +3063,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -5112,12 +3214,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5261,14 +3357,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -5286,7 +3374,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5310,7 +3397,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -5324,13 +3410,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5343,19 +3422,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5368,15 +3434,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5394,7 +3451,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -5408,13 +3464,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5438,7 +3487,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -5452,13 +3500,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5482,7 +3523,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -5507,7 +3547,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -5532,7 +3571,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -5564,59 +3602,11 @@ task dft energy Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- bqH aug-pc-2 9 23 4s3p2d - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - bqO aug-pc-2 14 46 5s4p3d2f O aug-pc-2 14 46 5s4p3d2f H aug-pc-2 9 23 4s3p2d - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Symmetry analysis of basis -------------------------- @@ -5626,106 +3616,10 @@ task dft energy b2 18 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - The DFT is already converged + Total DFT energy = -76.426534262950 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Total DFT energy = -76.426534575370 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -5771,9 +3665,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -5786,9 +3677,11 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -5814,111 +3707,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -6265,6 +4053,60 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -6412,7 +4254,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -6470,22 +4312,22 @@ task dft energy atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 0.220279 0.000000 0.000000 -0.000898 - 2 H -1.437210 0.000000 -0.873910 0.000644 0.000000 0.000449 - 3 H 1.437210 0.000000 -0.873910 -0.000644 0.000000 0.000449 + 1 O 0.000000 0.000000 0.220285 0.000000 0.000000 -0.000899 + 2 H -1.437204 0.000000 -0.873913 0.000644 0.000000 0.000449 + 3 H 1.437204 0.000000 -0.873913 -0.000644 0.000000 0.000449 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.04 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.04 | + | WALL | 0.00 | 0.06 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -76.42653458 -4.6D-06 0.00078 0.00064 0.00297 0.00604 2.8 +@ 1 -76.42653426 -4.6D-06 0.00078 0.00064 0.00297 0.00605 4.0 @@ -6499,7 +4341,7 @@ task dft energy ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95587 -0.00078 2 Stretch 1 3 0.95587 -0.00078 - 3 Bend 2 1 3 105.43390 -0.00003 + 3 Bend 2 1 3 105.43317 -0.00003 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -6576,6 +4418,12 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -6612,6 +4460,36 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -6714,12 +4592,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -6786,420 +4658,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -7511,57 +4969,9 @@ task dft energy ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - bqH aug-pc-2 9 23 4s3p2d bqO aug-pc-2 14 46 5s4p3d2f O aug-pc-2 14 46 5s4p3d2f - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - H aug-pc-2 9 23 4s3p2d @@ -7596,7 +5006,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -7658,36 +5068,36 @@ task dft energy 6 a1 7 b1 8 a1 9 b2 10 a1 11 b1 12 b1 13 a1 14 a2 15 b2 - Time after variat. SCF: 2.9 - Time prior to 1st pass: 2.9 + Time after variat. SCF: 4.1 + Time prior to 1st pass: 4.1 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 11646559 + Max. records in memory = 4 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.30 133298746 - Stack Space remaining (MW): 142.64 142642556 + Heap Space remaining (MW): 114.53 114526711 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265352761 -8.56D+01 1.61D-05 4.88D-06 3.1 - d= 0,ls=0.0,diis 2 -76.4265356001 -3.24D-07 8.11D-06 8.70D-07 3.2 - d= 0,ls=0.0,diis 3 -76.4265356279 -2.78D-08 3.14D-06 5.17D-07 3.3 - d= 0,ls=0.0,diis 4 -76.4265356699 -4.20D-08 7.60D-07 2.92D-09 3.4 - d= 0,ls=0.0,diis 5 -76.4265356703 -3.20D-10 3.46D-07 6.72D-11 3.5 + d= 0,ls=0.0,diis 1 -76.4265349635 -8.56D+01 1.61D-05 4.89D-06 4.2 + d= 0,ls=0.0,diis 2 -76.4265352879 -3.24D-07 8.11D-06 8.71D-07 4.3 + d= 0,ls=0.0,diis 3 -76.4265353157 -2.79D-08 3.14D-06 5.18D-07 4.4 + d= 0,ls=0.0,diis 4 -76.4265353578 -4.21D-08 7.60D-07 2.93D-09 4.5 + d= 0,ls=0.0,diis 5 -76.4265353581 -3.20D-10 3.46D-07 6.73D-11 4.7 - Total DFT energy = -76.426535670253 - One electron energy = -123.091697328080 - Coulomb energy = 46.762623268753 - Exchange-Corr. energy = -9.295919626582 - Nuclear repulsion energy = 9.198458015657 + Total DFT energy = -76.426535358144 + One electron energy = -123.091679000027 + Coulomb energy = 46.762612614790 + Exchange-Corr. energy = -9.295918126954 + Nuclear repulsion energy = 9.198449154048 - Numeric. integr. density = 10.000000012459 + Numeric. integr. density = 10.000000014294 - Total iterative time = 0.6s + Total iterative time = 0.5s @@ -7704,16 +5114,16 @@ task dft energy center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09836969 + x = 0.00000000 y = 0.00000000 z = 0.09837713 moments of inertia (a.u.) ------------------ - 2.147022231139 0.000000000000 0.000000000000 - 0.000000000000 6.316456273975 0.000000000000 - 0.000000000000 0.000000000000 4.169434042837 + 2.147074849561 0.000000000000 0.000000000000 + 0.000000000000 6.316465524404 0.000000000000 + 0.000000000000 0.000000000000 4.169390674844 Line search: - step= 1.00 grad=-2.2D-06 hess= 1.1D-06 energy= -76.426536 mode=accept - new step= 1.00 predicted energy= -76.426536 + step= 1.00 grad=-2.2D-06 hess= 1.1D-06 energy= -76.426535 mode=accept + new step= 1.00 predicted energy= -76.426535 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -7730,9 +5140,9 @@ task dft energy No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.11691434 - 2 H 1.0000 -0.76108324 0.00000000 -0.46262722 - 3 H 1.0000 0.76108324 0.00000000 -0.46262722 + 1 O 8.0000 0.00000000 0.00000000 0.11691907 + 2 H 1.0000 -0.76107928 0.00000000 -0.46262959 + 3 H 1.0000 0.76107928 0.00000000 -0.46262959 Atomic Mass ----------- @@ -7741,13 +5151,13 @@ task dft energy H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.1984580157 + Effective nuclear repulsion energy (a.u.) 9.1984491540 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0190111032 + 0.0000000000 0.0000000000 0.0190737298 Symmetry information -------------------- @@ -7773,12 +5183,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -7803,12 +5207,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -7893,12 +5291,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -7911,12 +5303,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -7935,12 +5321,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -7953,7 +5333,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -7972,12 +5351,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -8038,24 +5411,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -8086,60 +5441,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -8152,12 +5453,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -8170,18 +5465,10 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -8213,12 +5500,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -8242,17 +5523,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -8267,29 +5537,12 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -8309,25 +5562,12 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -8360,15 +5600,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -8400,12 +5631,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -8429,9 +5654,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -8454,12 +5676,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -8490,12 +5706,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -8537,13 +5747,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -8586,234 +5789,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -8825,19 +5800,6 @@ task dft energy H aug-pc-2 9 23 4s3p2d - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: Symmetry analysis of basis -------------------------- @@ -8847,198 +5809,9 @@ task dft energy b2 18 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - The DFT is already converged - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - Total DFT energy = -76.426535670253 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Total DFT energy = -76.426535358144 **** WARNING Zero Coefficient **** on atom " O" @@ -9059,6 +5832,18 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -9086,7 +5871,7 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -9137,6 +5922,12 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -9173,6 +5964,60 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -9305,12 +6150,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -9401,228 +6240,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -9824,39 +6441,15 @@ task dft energy This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - hyb_mgga_x_bmk 1.000 Grid Information @@ -9870,18 +6463,6 @@ task dft energy H 0.35 100 14.0 1202 Grid pruning is: on Number of quadrature shells: 200 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Spatial weights used: Erf1 Convergence Information @@ -9895,18 +6476,6 @@ task dft energy Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - dE on: start ASAP start dE off: 2 iters 50 iters 50 iters @@ -9920,18 +6489,6 @@ task dft energy Schwarz screening/accCoul: 1.00D-14 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - NWChem DFT Gradient Module -------------------------- @@ -9941,17 +6498,6 @@ task dft energy charge = 0.00 wavefunction = closed shell - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Using symmetry @@ -9959,22 +6505,22 @@ task dft energy atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 0.220936 0.000000 0.000000 0.000011 - 2 H -1.438239 0.000000 -0.874239 -0.000004 0.000000 -0.000005 - 3 H 1.438239 0.000000 -0.874239 0.000004 0.000000 -0.000005 + 1 O 0.000000 0.000000 0.220945 0.000000 0.000000 0.000011 + 2 H -1.438231 0.000000 -0.874243 -0.000004 0.000000 -0.000006 + 3 H 1.438231 0.000000 -0.874243 0.000004 0.000000 -0.000006 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.04 | + | CPU | 0.01 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.04 | + | WALL | 0.01 | 0.06 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -76.42653567 -1.1D-06 0.00001 0.00001 0.00055 0.00103 3.9 +@ 2 -76.42653536 -1.1D-06 0.00001 0.00001 0.00055 0.00103 5.2 ok ok @@ -9988,7 +6534,7 @@ task dft energy ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95662 0.00001 2 Stretch 1 3 0.95662 0.00001 - 3 Bend 2 1 3 105.42368 -0.00000 + 3 Bend 2 1 3 105.42272 -0.00000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -10005,338 +6551,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -10389,13 +6603,6 @@ task dft energy angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -10406,8 +6613,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -10415,12 +6620,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -10445,12 +6644,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -10468,11 +6661,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -10493,12 +6681,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -10516,16 +6698,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -10535,24 +6707,12 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -10575,7 +6735,6 @@ task dft energy angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -10745,12 +6904,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -10780,17 +6933,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -10865,12 +7007,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -10895,11 +7031,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -10996,13 +7127,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -11015,25 +7139,15 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -11085,7 +7199,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -11147,31 +7261,31 @@ task dft energy 6 a1 7 b1 8 a1 9 b2 10 a1 11 b1 12 b1 13 a1 14 a2 15 b2 - Time after variat. SCF: 4.0 - Time prior to 1st pass: 4.0 + Time after variat. SCF: 5.4 + Time prior to 1st pass: 5.4 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 11646559 + Max. records in memory = 4 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.30 133298746 - Stack Space remaining (MW): 142.64 142642556 + Heap Space remaining (MW): 114.53 114526447 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265356703 -8.56D+01 2.36D-07 7.04D-10 4.1 - d= 0,ls=0.0,diis 2 -76.4265356704 -7.88D-11 7.17D-08 6.79D-11 4.2 + d= 0,ls=0.0,diis 1 -76.4265353583 -8.56D+01 2.45D-07 7.51D-10 5.5 + d= 0,ls=0.0,diis 2 -76.4265353584 -6.61D-11 7.37D-08 7.14D-11 5.6 - Total DFT energy = -76.426535670388 - One electron energy = -123.091829229953 - Coulomb energy = 46.762701318245 - Exchange-Corr. energy = -9.295929050933 - Nuclear repulsion energy = 9.198521292253 + Total DFT energy = -76.426535358364 + One electron energy = -123.091814387228 + Coulomb energy = 46.762692708737 + Exchange-Corr. energy = -9.295927791115 + Nuclear repulsion energy = 9.198514111243 - Numeric. integr. density = 10.000000012460 + Numeric. integr. density = 10.000000014295 Total iterative time = 0.2s @@ -11190,16 +7304,16 @@ task dft energy center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09835481 + x = 0.00000000 y = 0.00000000 z = 0.09836170 moments of inertia (a.u.) ------------------ - 2.146917062688 0.000000000000 0.000000000000 - 0.000000000000 6.316373927553 0.000000000000 - 0.000000000000 0.000000000000 4.169456864865 + 2.146965751191 0.000000000000 0.000000000000 + 0.000000000000 6.316381059029 0.000000000000 + 0.000000000000 0.000000000000 4.169415307838 Line search: - step= 1.00 grad=-2.6D-10 hess= 1.3D-10 energy= -76.426536 mode=accept - new step= 1.00 predicted energy= -76.426536 + step= 1.00 grad=-2.8D-10 hess= 5.8D-11 energy= -76.426535 mode=accept + new step= 1.00 predicted energy= -76.426535 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -11216,9 +7330,9 @@ task dft energy No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.11690487 - 2 H 1.0000 -0.76108532 0.00000000 -0.46262249 - 3 H 1.0000 0.76108532 0.00000000 -0.46262249 + 1 O 8.0000 0.00000000 0.00000000 0.11690925 + 2 H 1.0000 -0.76108153 0.00000000 -0.46262468 + 3 H 1.0000 0.76108153 0.00000000 -0.46262468 Atomic Mass ----------- @@ -11227,13 +7341,13 @@ task dft energy H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.1985212923 + Effective nuclear repulsion energy (a.u.) 9.1985141112 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0188859291 + 0.0000000000 0.0000000000 0.0189438798 Symmetry information -------------------- @@ -11271,229 +7385,12 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -11518,24 +7415,12 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -11548,12 +7433,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -11584,12 +7463,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -11620,12 +7493,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -11672,13 +7539,6 @@ task dft energy angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -11698,7 +7558,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -11747,12 +7606,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -11783,7 +7636,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -11796,12 +7648,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -11828,9 +7674,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -11927,15 +7770,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -11970,12 +7804,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -12000,12 +7828,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -12023,17 +7845,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -12042,12 +7853,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -12074,27 +7879,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -12119,15 +7903,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -12157,16 +7932,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -12191,19 +7956,11 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -12216,86 +7973,23 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types - input line that generated warning: - input line that generated warning: ---------------- ------------------------------ ------ --------------------- bqH aug-pc-2 9 23 4s3p2d - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 bqO aug-pc-2 14 46 5s4p3d2f O aug-pc-2 14 46 5s4p3d2f H aug-pc-2 9 23 4s3p2d - - Symmetry analysis of basis -------------------------- @@ -12305,238 +7999,10 @@ task dft energy b2 18 - - The DFT is already converged - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - Total DFT energy = -76.426535670388 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + Total DFT energy = -76.426535358364 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -12570,9 +8036,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -12601,11 +8064,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -12616,12 +8074,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -12633,10 +8085,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -12676,12 +8124,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -12700,12 +8142,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -12718,13 +8154,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -12755,12 +8184,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -12857,12 +8280,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -12899,12 +8316,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -12961,15 +8372,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -12994,19 +8396,10 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -13034,14 +8427,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -13066,16 +8451,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -13104,16 +8479,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -13138,79 +8503,11 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -13223,12 +8520,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -13238,14 +8529,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -13270,19 +8553,8 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -13307,7 +8579,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -13332,31 +8603,10 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -13387,7 +8637,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -13445,22 +8695,22 @@ task dft energy atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 0.220918 0.000000 0.000000 0.000000 - 2 H -1.438243 0.000000 -0.874230 -0.000000 0.000000 -0.000000 - 3 H 1.438243 0.000000 -0.874230 0.000000 0.000000 -0.000000 + 1 O 0.000000 0.000000 0.220926 0.000000 0.000000 0.000000 + 2 H -1.438236 0.000000 -0.874234 -0.000000 0.000000 -0.000000 + 3 H 1.438236 0.000000 -0.874234 0.000000 0.000000 -0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.04 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.04 | + | WALL | 0.00 | 0.06 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -76.42653567 -1.3D-10 0.00000 0.00000 0.00001 0.00002 4.6 +@ 3 -76.42653536 -2.2D-10 0.00000 0.00000 0.00001 0.00002 6.1 ok ok ok ok @@ -13474,7 +8724,7 @@ task dft energy ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95661 0.00000 2 Stretch 1 3 0.95661 0.00000 - 3 Bend 2 1 3 105.42518 0.00000 + 3 Bend 2 1 3 105.42428 0.00000 ---------------------- @@ -13484,7 +8734,7 @@ task dft energy Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -76.42653567 -1.3D-10 0.00000 0.00000 0.00001 0.00002 4.6 +@ 3 -76.42653536 -2.2D-10 0.00000 0.00000 0.00001 0.00002 6.1 ok ok ok ok @@ -13498,7 +8748,7 @@ task dft energy ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95661 0.00000 2 Stretch 1 3 0.95661 0.00000 - 3 Bend 2 1 3 105.42518 0.00000 + 3 Bend 2 1 3 105.42428 0.00000 @@ -13509,9 +8759,9 @@ task dft energy No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.11690487 - 2 H 1.0000 -0.76108532 0.00000000 -0.46262249 - 3 H 1.0000 0.76108532 0.00000000 -0.46262249 + 1 O 8.0000 0.00000000 0.00000000 0.11690925 + 2 H 1.0000 -0.76108153 0.00000000 -0.46262468 + 3 H 1.0000 0.76108153 0.00000000 -0.46262468 Atomic Mass ----------- @@ -13520,13 +8770,13 @@ task dft energy H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.1985212923 + Effective nuclear repulsion energy (a.u.) 9.1985141112 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0188859291 + 0.0000000000 0.0000000000 0.0189438798 Symmetry information -------------------- @@ -13553,9 +8803,9 @@ task dft energy Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95661 -0.00082 - 2 Stretch 1 3 0.95661 -0.00082 - 3 Bend 2 1 3 105.42518 -0.39595 + 1 Stretch 1 2 0.95661 -0.00081 + 2 Stretch 1 3 0.95661 -0.00081 + 3 Bend 2 1 3 105.42428 -0.39685 ============================================================================== internuclear distances @@ -13575,7 +8825,7 @@ task dft energy ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ - 2 H | 1 O | 3 H | 105.43 + 2 H | 1 O | 3 H | 105.42 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== @@ -13583,7 +8833,7 @@ task dft energy - Task times cpu: 4.5s wall: 4.5s + Task times cpu: 4.2s wall: 5.1s NWChem Input Module @@ -13667,468 +8917,24 @@ task dft energy ---------------------------- X Y Z ---------------- ---------------- ---------------- - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 0.0000000000 -0.0000000000 0.0000000000 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Symmetry information - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - -------------------- - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Group name Cs - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Group number 2 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Group order 2 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - No. of unique centers 5 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Symmetry unique atoms - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 1 2 3 4 5 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - NWChem DFT Module - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - ----------------- - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -14455,8 +9261,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -14469,17 +9273,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -14495,7 +9288,13 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -14719,6 +9518,25 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -14771,7 +9589,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -14784,7 +9602,7 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -14860,42 +9678,42 @@ task dft energy 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a' 20 a" - Time after variat. SCF: 4.9 - Time prior to 1st pass: 4.9 + Time after variat. SCF: 6.4 + Time prior to 1st pass: 6.4 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133209154 - Stack Space remaining (MW): 142.64 142642052 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.7944432077 -1.89D+02 1.03D-02 7.19D-01 5.2 - d= 0,ls=0.0,diis 2 -152.8030347064 -8.59D-03 4.76D-03 6.95D-01 5.5 - d= 0,ls=0.0,diis 3 -152.8586451745 -5.56D-02 4.42D-04 1.77D-02 5.8 - d= 0,ls=0.0,diis 4 -152.8600863288 -1.44D-03 1.56D-04 3.02D-04 6.2 - d= 0,ls=0.0,diis 5 -152.8601070536 -2.07D-05 5.14D-05 5.02D-05 6.5 + d= 0,ls=0.0,diis 1 -152.7944455539 -1.89D+02 1.03D-02 7.19D-01 6.8 + d= 0,ls=0.0,diis 2 -152.8030498256 -8.60D-03 4.76D-03 6.95D-01 7.1 + d= 0,ls=0.0,diis 3 -152.8586418994 -5.56D-02 4.42D-04 1.77D-02 7.5 + d= 0,ls=0.0,diis 4 -152.8600832141 -1.44D-03 1.56D-04 3.02D-04 7.8 + d= 0,ls=0.0,diis 5 -152.8601039297 -2.07D-05 5.13D-05 4.95D-05 8.2 Resetting Diis - d= 0,ls=0.0,diis 6 -152.8601110520 -4.00D-06 2.95D-05 3.87D-06 6.8 - d= 0,ls=0.0,diis 7 -152.8601114348 -3.83D-07 5.37D-06 3.07D-08 7.2 - d= 0,ls=0.0,diis 8 -152.8601114388 -3.94D-09 8.18D-07 1.91D-08 7.5 - d= 0,ls=0.0,diis 9 -152.8601114404 -1.61D-09 8.95D-07 1.95D-09 7.8 - d= 0,ls=0.0,diis 10 -152.8601114406 -2.43D-10 2.65D-07 8.93D-11 8.2 + d= 0,ls=0.0,diis 6 -152.8601078602 -3.93D-06 2.93D-05 3.92D-06 8.5 + d= 0,ls=0.0,diis 7 -152.8601082460 -3.86D-07 5.39D-06 3.06D-08 8.8 + d= 0,ls=0.0,diis 8 -152.8601082499 -3.90D-09 8.16D-07 1.91D-08 9.2 + d= 0,ls=0.0,diis 9 -152.8601082515 -1.61D-09 8.94D-07 1.93D-09 9.5 + d= 0,ls=0.0,diis 10 -152.8601082518 -2.41D-10 2.65D-07 8.87D-11 9.9 - Total DFT energy = -152.860111440646 - One electron energy = -282.766450579224 - Coulomb energy = 111.831076784764 - Exchange-Corr. energy = -18.600056205607 + Total DFT energy = -152.860108251776 + One electron energy = -282.766428144963 + Coulomb energy = 111.831052270061 + Exchange-Corr. energy = -18.600050936296 Nuclear repulsion energy = 36.675318559422 - Numeric. integr. density = 19.999999998879 + Numeric. integr. density = 20.000000000280 - Total iterative time = 3.3s + Total iterative time = 3.4s @@ -14918,19 +9736,12 @@ task dft energy 0.000000000000 8.278094548182 0.000000000000 0.000000000000 0.000000000000 280.528291675671 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -14955,12 +9766,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -14982,26 +9787,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -15014,19 +9799,9 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15039,12 +9814,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15065,171 +9834,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -15242,19 +9846,10 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15267,13 +9862,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15308,13 +9896,6 @@ task dft energy angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -15322,12 +9903,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15346,12 +9921,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15370,16 +9939,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -15400,12 +9959,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15423,25 +9976,12 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15535,14 +10075,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -15562,12 +10094,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15579,10 +10105,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -15592,12 +10114,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15616,17 +10132,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -15639,18 +10144,9 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -15663,18 +10159,11 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -15687,19 +10176,10 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15712,12 +10192,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15739,12 +10213,9 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -15753,49 +10224,22 @@ task dft energy input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15808,12 +10252,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15832,12 +10270,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15856,12 +10288,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15871,18 +10297,12 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -15894,29 +10314,12 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -15927,12 +10330,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15951,18 +10348,7 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - General Information - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - ------------------- SCF calculation type: DFT Wavefunction type: closed shell. @@ -15983,7 +10369,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -15996,7 +10382,7 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -16041,25 +10427,25 @@ task dft energy atom coordinates gradient x y z x y z - 1 O -0.127894 2.859745 0.000000 0.000030 0.000011 0.000000 - 2 H 1.527466 3.581885 0.000000 -0.000026 0.000029 0.000000 - 3 H 0.123576 1.054352 0.000000 0.000002 -0.000233 0.000000 - 4 O 0.116905 -2.627744 0.000000 -0.000067 0.000114 0.000000 - 5 H -0.781567 -3.246119 -1.443506 0.000030 0.000039 -0.000020 - 6 H -0.781567 -3.246119 1.443506 0.000030 0.000039 0.000020 + 1 O -0.127894 2.859745 0.000000 0.000035 0.000018 0.000000 + 2 H 1.527466 3.581885 0.000000 -0.000028 0.000033 0.000000 + 3 H 0.123576 1.054352 0.000000 -0.000001 -0.000352 0.000000 + 4 O 0.116905 -2.627744 0.000000 -0.000065 0.000218 0.000000 + 5 H -0.781567 -3.246119 -1.443506 0.000030 0.000041 -0.000020 + 6 H -0.781567 -3.246119 1.443506 0.000030 0.000041 0.000020 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.49 | + | CPU | 0.01 | 0.65 | ---------------------------------------- - | WALL | 0.01 | 0.49 | + | WALL | 0.01 | 0.65 | ---------------------------------------- no constraints, skipping 0.0000000000000000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -152.86011144 0.0D+00 0.00019 0.00006 0.00000 0.00000 9.6 +@ 0 -152.86010825 0.0D+00 0.00030 0.00009 0.00000 0.00000 11.4 @@ -16072,8 +10458,8 @@ task dft energy Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95570 -0.00001 - 2 Stretch 1 3 0.96460 0.00004 - 3 Stretch 3 4 1.94849 -0.00019 + 2 Stretch 1 3 0.96460 0.00005 + 3 Stretch 3 4 1.94849 -0.00030 4 Stretch 4 5 0.95741 -0.00001 5 Stretch 4 6 0.95741 -0.00001 6 Bend 1 3 4 171.96658 -0.00003 @@ -16112,276 +10498,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16400,12 +10516,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16418,24 +10528,12 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16455,41 +10553,17 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16508,12 +10582,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16562,7 +10630,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16575,7 +10642,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16612,12 +10678,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16636,12 +10696,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16726,12 +10780,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16744,12 +10792,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16786,12 +10828,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16816,12 +10852,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16858,12 +10888,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16876,24 +10900,12 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16924,17 +10936,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -16959,18 +10960,9 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -16995,19 +10987,9 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -17032,12 +11014,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -17079,7 +11055,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -17104,7 +11079,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -17117,28 +11091,8 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - - input line that generated warning: - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types @@ -17178,7 +11132,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -17191,7 +11145,7 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -17241,36 +11195,36 @@ task dft energy 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - Time after variat. SCF: 9.7 - Time prior to 1st pass: 9.7 + Time after variat. SCF: 11.6 + Time prior to 1st pass: 11.6 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133208450 - Stack Space remaining (MW): 142.64 142642052 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601119258 -1.90D+02 1.80D-05 1.59D-06 10.1 - d= 0,ls=0.0,diis 2 -152.8601121026 -1.77D-07 4.26D-06 2.57D-07 10.4 - d= 0,ls=0.0,diis 3 -152.8601121077 -5.08D-09 1.34D-06 2.16D-07 10.7 - d= 0,ls=0.0,diis 4 -152.8601121255 -1.78D-08 4.06D-07 2.00D-10 11.0 - d= 0,ls=0.0,diis 5 -152.8601121256 -4.37D-11 4.96D-08 4.79D-11 11.3 + d= 0,ls=0.0,diis 1 -152.8601095384 -1.90D+02 2.72D-05 2.89D-06 12.0 + d= 0,ls=0.0,diis 2 -152.8601098684 -3.30D-07 5.86D-06 4.67D-07 12.3 + d= 0,ls=0.0,diis 3 -152.8601098783 -9.96D-09 1.86D-06 3.87D-07 12.7 + d= 0,ls=0.0,diis 4 -152.8601099104 -3.20D-08 6.33D-07 4.72D-10 13.0 + d= 0,ls=0.0,diis 5 -152.8601099105 -9.17D-11 7.84D-08 1.08D-10 13.3 - Total DFT energy = -152.860112125561 - One electron energy = -282.741840310529 - Coulomb energy = 111.818649386477 - Exchange-Corr. energy = -18.599985962248 - Nuclear repulsion energy = 36.663064760738 + Total DFT energy = -152.860109910473 + One electron energy = -282.728157257930 + Coulomb energy = 111.811749458316 + Exchange-Corr. energy = -18.599948072846 + Nuclear repulsion energy = 36.656245961988 - Numeric. integr. density = 19.999999998833 + Numeric. integr. density = 20.000000000220 - Total iterative time = 1.6s + Total iterative time = 1.7s @@ -17285,16 +11239,16 @@ task dft energy center of mass -------------- - x = -0.00240144 y = 0.05137286 z = 0.00000000 + x = -0.00239623 y = 0.05139986 z = 0.00000000 moments of inertia (a.u.) ------------------ - 281.006156245533 -0.016436420694 0.000000000000 - -0.016436420694 8.278403967359 0.000000000000 - 0.000000000000 0.000000000000 280.886700012877 + 281.206222802673 -0.030766810038 0.000000000000 + -0.030766810038 8.278439008905 0.000000000000 + 0.000000000000 0.000000000000 281.086817463446 Line search: - step= 1.00 grad=-8.0D-07 hess= 1.1D-07 energy= -152.860112 mode=downhill - new step= 3.50 predicted energy= -152.860113 + step= 1.00 grad=-1.8D-06 hess= 1.7D-07 energy= -152.860110 mode=restrict + new step= 4.00 predicted energy= -152.860113 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -17312,12 +11266,12 @@ task dft energy No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06731830 1.51730072 0.00000000 - 2 H 1.0000 0.80964024 1.89735044 0.00000000 - 3 H 1.0000 0.06470319 0.56198891 0.00000000 - 4 O 8.0000 0.06158588 -1.39326822 0.00000000 - 5 H 1.0000 -0.41395336 -1.72137799 -0.76352028 - 6 H 1.0000 -0.41395336 -1.72137799 0.76352028 + 1 O 8.0000 -0.06693052 1.52008668 0.00000000 + 2 H 1.0000 0.81035595 1.89940996 0.00000000 + 3 H 1.0000 0.06467393 0.56481175 0.00000000 + 4 O 8.0000 0.06123666 -1.39573775 0.00000000 + 5 H 1.0000 -0.41431587 -1.72397738 -0.76346771 + 6 H 1.0000 -0.41431587 -1.72397738 0.76346771 Atomic Mass ----------- @@ -17326,13 +11280,13 @@ task dft energy H 1.007825 - Effective nuclear repulsion energy (a.u.) 36.6324656199 + Effective nuclear repulsion energy (a.u.) 36.5992825531 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0010908813 0.0167116022 0.0000000000 + 0.0016010170 0.0208973495 0.0000000000 Symmetry information -------------------- @@ -17373,235 +11327,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -17743,12 +11468,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -17773,168 +11492,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -18372,48 +11929,13 @@ task dft energy H aug-pc-2 9 23 4s3p2d - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Symmetry analysis of basis -------------------------- a' 115 a" 69 - **** WARNING Zero Coefficient **** on atom " O" Caching 1-el integrals - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - General Information ------------------- @@ -18436,7 +11958,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -18449,7 +11971,7 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -18499,34 +12021,34 @@ task dft energy 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - Time after variat. SCF: 11.5 - Time prior to 1st pass: 11.5 + Time after variat. SCF: 13.6 + Time prior to 1st pass: 13.6 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133209154 - Stack Space remaining (MW): 142.64 142642052 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601116169 -1.89D+02 4.49D-05 9.92D-06 11.9 - d= 0,ls=0.0,diis 2 -152.8601127224 -1.11D-06 1.06D-05 1.58D-06 12.2 - d= 0,ls=0.0,diis 3 -152.8601127528 -3.04D-08 3.33D-06 1.34D-06 12.5 - d= 0,ls=0.0,diis 4 -152.8601128634 -1.11D-07 1.01D-06 1.26D-09 12.9 - d= 0,ls=0.0,diis 5 -152.8601128637 -2.79D-10 1.24D-07 2.99D-10 13.2 + d= 0,ls=0.0,diis 1 -152.8601094672 -1.89D+02 8.13D-05 2.58D-05 14.0 + d= 0,ls=0.0,diis 2 -152.8601123940 -2.93D-06 1.73D-05 4.18D-06 14.3 + d= 0,ls=0.0,diis 3 -152.8601124831 -8.90D-08 5.51D-06 3.45D-06 14.7 + d= 0,ls=0.0,diis 4 -152.8601127685 -2.85D-07 1.83D-06 4.08D-09 15.0 + d= 0,ls=0.0,diis 5 -152.8601127693 -7.95D-10 2.32D-07 9.65D-10 15.3 - Total DFT energy = -152.860112863684 - One electron energy = -282.680397177143 - Coulomb energy = 111.787632110267 - Exchange-Corr. energy = -18.599813416670 - Nuclear repulsion energy = 36.632465619862 + Total DFT energy = -152.860112769271 + One electron energy = -282.613864542613 + Coulomb energy = 111.754116099007 + Exchange-Corr. energy = -18.599646878777 + Nuclear repulsion energy = 36.599282553112 - Numeric. integr. density = 19.999999998739 + Numeric. integr. density = 19.999999999927 Total iterative time = 1.7s @@ -18543,283 +12065,13 @@ task dft energy center of mass -------------- - x = -0.00235498 y = 0.05208267 z = 0.00000000 + x = -0.00232466 y = 0.05233147 z = 0.00000000 moments of inertia (a.u.) ------------------ - 281.898111133564 -0.057711114771 0.000000000000 - -0.057711114771 8.279181199973 0.000000000000 - 0.000000000000 0.000000000000 281.784935466373 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + 282.877402458513 -0.123521176607 0.000000000000 + -0.123521176607 8.279505444735 0.000000000000 + 0.000000000000 0.000000000000 282.765706674901 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -18868,7 +12120,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -19158,12 +12409,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -19254,12 +12499,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -19440,171 +12679,22 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" General Information - angular momentum value: 0 standard basis set name: "aug-pc-2" ------------------- - input line that generated warning: SCF calculation type: DFT - 235: 0.147820E+05 0.535190E-03 0.000000E+00 Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - **** WARNING Zero Coefficient **** on atom " O" Alpha electrons : 10 - angular momentum value: 0 standard basis set name: "aug-pc-2" Beta electrons : 10 - input line that generated warning: Charge : 0 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 50 This is a Direct SCF calculation. @@ -19616,7 +12706,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -19629,7 +12719,7 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -19674,25 +12764,25 @@ task dft energy atom coordinates gradient x y z x y z - 1 O -0.127213 2.867283 0.000000 -0.000106 -0.000022 0.000000 - 2 H 1.529998 3.585472 0.000000 0.000036 -0.000044 0.000000 - 3 H 0.122271 1.062005 0.000000 0.000080 0.000040 0.000000 - 4 O 0.116380 -2.632895 0.000000 0.000114 0.000089 0.000000 - 5 H -0.782258 -3.252933 -1.442844 -0.000062 -0.000032 0.000015 - 6 H -0.782258 -3.252933 1.442844 -0.000062 -0.000032 -0.000015 + 1 O -0.126480 2.872547 0.000000 -0.000125 0.000018 0.000000 + 2 H 1.531351 3.589364 0.000000 0.000037 -0.000056 0.000000 + 3 H 0.122216 1.067339 0.000000 0.000097 -0.000046 0.000000 + 4 O 0.115721 -2.637562 0.000000 0.000140 0.000166 0.000000 + 5 H -0.782943 -3.257845 -1.442745 -0.000075 -0.000041 0.000012 + 6 H -0.782943 -3.257845 1.442745 -0.000075 -0.000041 -0.000012 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.49 | + | CPU | 0.01 | 0.66 | ---------------------------------------- - | WALL | 0.01 | 0.49 | + | WALL | 0.01 | 0.66 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -152.86011286 -1.4D-06 0.00006 0.00003 0.00379 0.00765 14.6 +@ 1 -152.86011277 -4.5D-06 0.00008 0.00004 0.00661 0.01299 16.9 @@ -19704,19 +12794,19 @@ task dft energy Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95577 0.00001 - 2 Stretch 1 3 0.96439 -0.00006 - 3 Stretch 3 4 1.95526 -0.00003 - 4 Stretch 4 5 0.95747 0.00003 - 5 Stretch 4 6 0.95747 0.00003 - 6 Bend 1 3 4 172.04037 -0.00003 - 7 Bend 2 1 3 105.56230 -0.00005 - 8 Bend 3 4 5 110.08867 0.00000 - 9 Bend 3 4 6 110.08867 0.00000 - 10 Bend 5 4 6 105.77109 -0.00004 - 11 Torsion 1 3 4 5 58.11266 -0.00002 - 12 Torsion 1 3 4 6 -58.11266 0.00002 - 13 Torsion 2 1 3 4 180.00000 -0.00000 + 1 Stretch 1 2 0.95578 0.00001 + 2 Stretch 1 3 0.96430 -0.00003 + 3 Stretch 3 4 1.96055 -0.00008 + 4 Stretch 4 5 0.95748 0.00004 + 5 Stretch 4 6 0.95748 0.00004 + 6 Bend 1 3 4 172.05551 -0.00003 + 7 Bend 2 1 3 105.53877 -0.00006 + 8 Bend 3 4 5 110.10156 0.00001 + 9 Bend 3 4 6 110.10156 0.00001 + 10 Bend 5 4 6 105.75921 -0.00005 + 11 Torsion 1 3 4 5 58.11301 -0.00002 + 12 Torsion 1 3 4 6 -58.11301 0.00002 + 13 Torsion 2 1 3 4 180.00000 0.00000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -20033,6 +13123,12 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -20051,6 +13147,114 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -20093,6 +13297,18 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -20117,6 +13333,72 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -20147,648 +13429,24 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - angular momentum value: 0 standard basis set name: "aug-pc-2" bqH aug-pc-2 9 23 4s3p2d bqO aug-pc-2 14 46 5s4p3d2f O aug-pc-2 14 46 5s4p3d2f H aug-pc-2 9 23 4s3p2d - input line that generated warning: Symmetry analysis of basis -------------------------- a' 115 a" 69 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 Caching 1-el integrals - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - General Information ------------------- @@ -20811,7 +13469,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -20824,7 +13482,7 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -20874,34 +13532,36 @@ task dft energy 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - Time after variat. SCF: 14.7 - Time prior to 1st pass: 14.7 + Time after variat. SCF: 17.1 + Time prior to 1st pass: 17.1 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133209154 - Stack Space remaining (MW): 142.64 142642052 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601129110 -1.89D+02 9.89D-06 6.90D-07 15.1 - d= 0,ls=0.0,diis 2 -152.8601129826 -7.16D-08 2.06D-06 2.22D-08 15.4 - d= 0,ls=0.0,diis 3 -152.8601129830 -3.55D-10 5.17D-07 2.61D-08 15.7 + d= 0,ls=0.0,diis 1 -152.8601125789 -1.89D+02 3.91D-05 5.19D-06 17.4 + d= 0,ls=0.0,diis 2 -152.8601131490 -5.70D-07 7.28D-06 6.23D-07 17.8 + d= 0,ls=0.0,diis 3 -152.8601131547 -5.71D-09 2.41D-06 6.18D-07 18.1 + d= 0,ls=0.0,diis 4 -152.8601132056 -5.08D-08 8.91D-07 9.08D-10 18.4 + d= 0,ls=0.0,diis 5 -152.8601132057 -1.56D-10 1.07D-07 1.62D-10 18.7 - Total DFT energy = -152.860112982955 - One electron energy = -282.667940670887 - Coulomb energy = 111.781338117178 - Exchange-Corr. energy = -18.599763936406 - Nuclear repulsion energy = 36.626253507159 + Total DFT energy = -152.860113205734 + One electron energy = -282.560224864537 + Coulomb energy = 111.727146928434 + Exchange-Corr. energy = -18.599543586794 + Nuclear repulsion energy = 36.572508317164 - Numeric. integr. density = 19.999999998703 + Numeric. integr. density = 19.999999999935 - Total iterative time = 1.0s + Total iterative time = 1.7s @@ -20916,16 +13576,16 @@ task dft energy center of mass -------------- - x = -0.00239997 y = 0.05217336 z = 0.00000000 + x = -0.00235855 y = 0.05260611 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.085474172775 -0.098012690879 0.000000000000 - -0.098012690879 8.277667375574 0.000000000000 - 0.000000000000 0.000000000000 281.968396630786 + 283.686226617501 -0.215629191736 0.000000000000 + -0.215629191736 8.277480187254 0.000000000000 + 0.000000000000 0.000000000000 283.570653450804 Line search: - step= 1.00 grad=-1.8D-07 hess= 6.5D-08 energy= -152.860113 mode=downhill - new step= 1.42 predicted energy= -152.860113 + step= 1.00 grad=-8.4D-07 hess= 4.0D-07 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -20942,12 +13602,12 @@ task dft energy No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06701272 1.51808404 0.00000000 - 2 H 1.0000 0.80993931 1.89808963 0.00000000 - 3 H 1.0000 0.06436291 0.56258726 0.00000000 - 4 O 8.0000 0.06119882 -1.39388737 0.00000000 - 5 H 1.0000 -0.41389203 -1.72212884 -0.76367488 - 6 H 1.0000 -0.41389203 -1.72212884 0.76367488 + 1 O 8.0000 -0.06641507 1.52241254 0.00000000 + 2 H 1.0000 0.81107619 1.90125819 0.00000000 + 3 H 1.0000 0.06428148 0.56704311 0.00000000 + 4 O 8.0000 0.06067810 -1.39771429 0.00000000 + 5 H 1.0000 -0.41445821 -1.72619183 -0.76355196 + 6 H 1.0000 -0.41445821 -1.72619183 0.76355196 Atomic Mass ----------- @@ -20956,13 +13616,13 @@ task dft energy H 1.007825 - Effective nuclear repulsion energy (a.u.) 36.6236240412 + Effective nuclear repulsion energy (a.u.) 36.5725083172 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000132691 0.0188831768 0.0000000000 + 0.0010308040 0.0255181260 0.0000000000 Symmetry information -------------------- @@ -20982,259 +13642,6 @@ task dft energy - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -21269,7 +13676,6 @@ task dft energy angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -21318,17 +13724,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -21337,12 +13732,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -21367,19 +13756,12 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -21398,12 +13780,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -21422,12 +13798,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -21440,12 +13810,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -21494,12 +13858,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -21512,12 +13870,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -21566,12 +13918,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -21584,12 +13930,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -21620,12 +13960,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -21650,12 +13984,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -21674,12 +14002,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -21698,11 +14020,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -21716,36 +14033,17 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -21773,8 +14071,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -21782,12 +14078,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -21848,12 +14138,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -21865,10 +14149,6 @@ task dft energy input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -21890,12 +14170,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -21915,10 +14189,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -21932,12 +14202,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -21955,7 +14219,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -21968,25 +14231,10 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -22005,28 +14253,8 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - - input line that generated warning: - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types @@ -22043,7 +14271,623 @@ task dft energy a' 115 a" 69 - Caching 1-el integrals + + The DFT is already converged + + Total DFT energy = -152.860113205734 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + General Information ------------------- @@ -22066,7 +14910,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -22079,1185 +14923,7 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 15.9 - Time prior to 1st pass: 15.9 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133208450 - Stack Space remaining (MW): 142.64 142642052 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601129844 -1.89D+02 4.25D-06 1.25D-07 16.2 - d= 0,ls=0.0,diis 2 -152.8601129977 -1.33D-08 8.74D-07 2.73D-09 16.6 - d= 0,ls=0.0,diis 3 -152.8601129979 -1.76D-10 1.68D-07 2.24D-09 16.9 - - - Total DFT energy = -152.860112997903 - One electron energy = -282.662799052591 - Coulomb energy = 111.778825033512 - Exchange-Corr. energy = -18.599763020018 - Nuclear repulsion energy = 36.623624041194 - - Numeric. integr. density = 19.999999998706 - - Total iterative time = 1.0s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00241903 y = 0.05221175 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 282.164835119191 -0.115090679537 0.000000000000 - -0.115090679537 8.277030105175 0.000000000000 - 0.000000000000 0.000000000000 282.046109353370 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -23302,25 +14968,25 @@ task dft energy atom coordinates gradient x y z x y z - 1 O -0.126636 2.868763 0.000000 -0.000030 0.000071 0.000000 - 2 H 1.530563 3.586869 0.000000 0.000005 0.000009 0.000000 - 3 H 0.121628 1.063136 0.000000 0.000032 -0.000072 0.000000 - 4 O 0.115649 -2.634065 0.000000 0.000005 -0.000021 0.000000 - 5 H -0.782143 -3.254352 -1.443136 -0.000006 0.000006 0.000009 - 6 H -0.782143 -3.254352 1.443136 -0.000006 0.000006 -0.000009 + 1 O -0.125506 2.876943 0.000000 -0.000072 0.000047 0.000000 + 2 H 1.532712 3.592857 0.000000 0.000026 -0.000009 0.000000 + 3 H 0.121474 1.071556 0.000000 0.000054 -0.000029 0.000000 + 4 O 0.114665 -2.641297 0.000000 0.000047 0.000012 0.000000 + 5 H -0.783212 -3.262030 -1.442904 -0.000028 -0.000010 0.000022 + 6 H -0.783212 -3.262030 1.442904 -0.000028 -0.000010 -0.000022 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.48 | + | CPU | 0.01 | 0.65 | ---------------------------------------- - | WALL | 0.01 | 0.48 | + | WALL | 0.01 | 0.65 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -152.86011300 -1.3D-07 0.00008 0.00002 0.00084 0.00148 18.2 +@ 2 -152.86011321 -4.4D-07 0.00004 0.00002 0.00239 0.00439 20.3 @@ -23332,18 +14998,18 @@ task dft energy Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95575 0.00001 - 2 Stretch 1 3 0.96449 0.00008 - 3 Stretch 3 4 1.95648 0.00001 - 4 Stretch 4 5 0.95742 -0.00001 - 5 Stretch 4 6 0.95742 -0.00001 - 6 Bend 1 3 4 172.07857 -0.00002 - 7 Bend 2 1 3 105.59954 0.00001 - 8 Bend 3 4 5 110.09890 -0.00001 - 9 Bend 3 4 6 110.09890 -0.00001 - 10 Bend 5 4 6 105.81033 -0.00000 - 11 Torsion 1 3 4 5 58.14254 -0.00001 - 12 Torsion 1 3 4 6 -58.14254 0.00001 + 1 Stretch 1 2 0.95578 0.00002 + 2 Stretch 1 3 0.96427 0.00004 + 3 Stretch 3 4 1.96476 0.00001 + 4 Stretch 4 5 0.95743 -0.00000 + 5 Stretch 4 6 0.95743 -0.00000 + 6 Bend 1 3 4 172.10509 -0.00002 + 7 Bend 2 1 3 105.56183 -0.00002 + 8 Bend 3 4 5 110.12038 0.00000 + 9 Bend 3 4 6 110.12038 0.00000 + 10 Bend 5 4 6 105.78507 -0.00002 + 11 Torsion 1 3 4 5 58.13983 -0.00001 + 12 Torsion 1 3 4 6 -58.13983 0.00001 13 Torsion 2 1 3 4 180.00000 -0.00000 no constraints, skipping 0.0000000000000000 @@ -23511,116 +15177,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -23691,7 +15247,6 @@ task dft energy angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -23740,17 +15295,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -23819,12 +15363,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -23885,24 +15423,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -23915,24 +15435,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -23945,12 +15447,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -23987,12 +15483,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -24029,12 +15519,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -24047,12 +15531,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -24071,12 +15549,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -24101,24 +15573,12 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -24173,242 +15633,16 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - angular momentum value: 0 standard basis set name: "aug-pc-2" Summary of "ao basis" -> "ao basis" (spherical) - input line that generated warning: ------------------------------------------------------------------------------ - 235: 0.147820E+05 0.535190E-03 0.000000E+00 Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - **** WARNING Zero Coefficient **** on atom " O" bqO aug-pc-2 14 46 5s4p3d2f - angular momentum value: 0 standard basis set name: "aug-pc-2" O aug-pc-2 14 46 5s4p3d2f - input line that generated warning: H aug-pc-2 9 23 4s3p2d - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Symmetry analysis of basis -------------------------- @@ -24439,7 +15673,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -24452,7 +15686,7 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -24502,34 +15736,34 @@ task dft energy 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - Time after variat. SCF: 18.4 - Time prior to 1st pass: 18.4 + Time after variat. SCF: 20.5 + Time prior to 1st pass: 20.5 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133209154 - Stack Space remaining (MW): 142.64 142642052 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601129769 -1.89D+02 4.94D-06 4.19D-07 18.7 - d= 0,ls=0.0,diis 2 -152.8601130204 -4.35D-08 1.74D-06 2.92D-08 19.0 - d= 0,ls=0.0,diis 3 -152.8601130204 5.64D-11 5.68D-07 3.53D-08 19.3 + d= 0,ls=0.0,diis 1 -152.8601132173 -1.89D+02 3.76D-06 2.65D-07 20.9 + d= 0,ls=0.0,diis 2 -152.8601132441 -2.69D-08 1.08D-06 7.60D-09 21.3 + d= 0,ls=0.0,diis 3 -152.8601132443 -2.30D-10 3.12D-07 7.94D-09 21.6 - Total DFT energy = -152.860113020379 - One electron energy = -282.663351055098 - Coulomb energy = 111.779078937821 - Exchange-Corr. energy = -18.599807852056 - Nuclear repulsion energy = 36.623966948953 + Total DFT energy = -152.860113244337 + One electron energy = -282.562677698921 + Coulomb energy = 111.728396931761 + Exchange-Corr. energy = -18.599586264714 + Nuclear repulsion energy = 36.573753787538 - Numeric. integr. density = 19.999999998679 + Numeric. integr. density = 19.999999999949 - Total iterative time = 1.0s + Total iterative time = 1.1s @@ -24544,15 +15778,15 @@ task dft energy center of mass -------------- - x = -0.00246509 y = 0.05233708 z = 0.00000000 + x = -0.00240298 y = 0.05264777 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.168675963862 -0.124974764504 0.000000000000 - -0.124974764504 8.276712031584 0.000000000000 - 0.000000000000 0.000000000000 282.048408936192 + 283.661394413389 -0.230023585603 0.000000000000 + -0.230023585603 8.276923380623 0.000000000000 + 0.000000000000 0.000000000000 283.542890247983 Line search: - step= 1.00 grad=-3.9D-08 hess= 1.7D-08 energy= -152.860113 mode=accept + step= 1.00 grad=-5.9D-08 hess= 2.0D-08 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -24570,12 +15804,12 @@ task dft energy No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06697524 1.51816989 0.00000000 - 2 H 1.0000 0.81006464 1.89793518 0.00000000 - 3 H 1.0000 0.06410329 0.56274365 0.00000000 - 4 O 8.0000 0.06110277 -1.39381382 0.00000000 - 5 H 1.0000 -0.41379559 -1.72220951 -0.76373051 - 6 H 1.0000 -0.41379559 -1.72220951 0.76373051 + 1 O 8.0000 -0.06634921 1.52236687 0.00000000 + 2 H 1.0000 0.81113108 1.90116085 0.00000000 + 3 H 1.0000 0.06407677 0.56702587 0.00000000 + 4 O 8.0000 0.06055573 -1.39761564 0.00000000 + 5 H 1.0000 -0.41435505 -1.72616104 -0.76365995 + 6 H 1.0000 -0.41435505 -1.72616104 0.76365995 Atomic Mass ----------- @@ -24584,13 +15818,13 @@ task dft energy H 1.007825 - Effective nuclear repulsion energy (a.u.) 36.6239669490 + Effective nuclear repulsion energy (a.u.) 36.5737537875 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0007616097 0.0209917662 0.0000000000 + 0.0002833677 0.0262189370 0.0000000000 Symmetry information -------------------- @@ -24904,433 +16138,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -25391,12 +16198,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -25565,12 +16366,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -25594,11 +16389,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -25624,12 +16414,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -25642,19 +16426,12 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -25665,7 +16442,6 @@ task dft energy angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -25678,458 +16454,43 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Summary of "ao basis" -> "ao basis" (spherical) - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - ------------------------------------------------------------------------------ - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Tag Description Shells Functions and Types - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - ---------------- ------------------------------ ------ --------------------- - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - bqH aug-pc-2 9 23 4s3p2d - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - bqO aug-pc-2 14 46 5s4p3d2f - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - O aug-pc-2 14 46 5s4p3d2f - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - H aug-pc-2 9 23 4s3p2d - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Symmetry analysis of basis - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - -------------------------- - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - a' 115 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - a" 69 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - The DFT is already converged + Total DFT energy = -152.860113244337 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -26148,12 +16509,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -26178,7 +16533,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Total DFT energy = -152.860113020379 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -26204,6 +16558,76 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -26529,7 +16953,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -26566,12 +16989,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -26609,10 +17026,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -26637,14 +17050,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -26666,13 +17071,6 @@ task dft energy angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -26685,34 +17083,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -26742,7 +17112,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -26755,7 +17125,7 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -26800,25 +17170,25 @@ task dft energy atom coordinates gradient x y z x y z - 1 O -0.126565 2.868925 0.000000 -0.000000 -0.000030 0.000000 - 2 H 1.530800 3.586577 0.000000 -0.000007 0.000004 0.000000 - 3 H 0.121138 1.063431 0.000000 0.000015 0.000035 0.000000 - 4 O 0.115467 -2.633926 0.000000 -0.000008 -0.000030 0.000000 - 5 H -0.781960 -3.254504 -1.443241 0.000000 0.000011 -0.000007 - 6 H -0.781960 -3.254504 1.443241 0.000000 0.000011 0.000007 + 1 O -0.125382 2.876856 0.000000 -0.000015 -0.000017 0.000000 + 2 H 1.532815 3.592673 0.000000 -0.000004 -0.000004 0.000000 + 3 H 0.121088 1.071524 0.000000 0.000026 0.000027 0.000000 + 4 O 0.114434 -2.641111 0.000000 0.000014 -0.000010 0.000000 + 5 H -0.783018 -3.261971 -1.443108 -0.000011 0.000002 -0.000005 + 6 H -0.783018 -3.261971 1.443108 -0.000011 0.000002 0.000005 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.48 | + | CPU | 0.01 | 0.65 | ---------------------------------------- - | WALL | 0.01 | 0.48 | + | WALL | 0.01 | 0.65 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -152.86011302 -2.2D-08 0.00002 0.00001 0.00020 0.00049 20.6 +@ 3 -152.86011324 -3.9D-08 0.00002 0.00001 0.00016 0.00039 23.2 ok @@ -26830,18 +17200,18 @@ task dft energy Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95573 -0.00001 - 2 Stretch 1 3 0.96438 -0.00002 - 3 Stretch 3 4 1.95656 0.00001 - 4 Stretch 4 5 0.95742 0.00000 - 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.10028 -0.00002 - 7 Bend 2 1 3 105.60114 0.00001 - 8 Bend 3 4 5 110.10614 -0.00001 - 9 Bend 3 4 6 110.10614 -0.00001 - 10 Bend 5 4 6 105.82109 0.00001 - 11 Torsion 1 3 4 5 58.15336 -0.00000 - 12 Torsion 1 3 4 6 -58.15336 0.00000 + 1 Stretch 1 2 0.95575 -0.00001 + 2 Stretch 1 3 0.96420 -0.00002 + 3 Stretch 3 4 1.96464 0.00001 + 4 Stretch 4 5 0.95742 0.00001 + 5 Stretch 4 6 0.95742 0.00001 + 6 Bend 1 3 4 172.12319 -0.00002 + 7 Bend 2 1 3 105.57495 -0.00000 + 8 Bend 3 4 5 110.12347 -0.00001 + 9 Bend 3 4 6 110.12347 -0.00001 + 10 Bend 5 4 6 105.80689 -0.00000 + 11 Torsion 1 3 4 5 58.15493 -0.00000 + 12 Torsion 1 3 4 6 -58.15493 0.00000 13 Torsion 2 1 3 4 180.00000 0.00000 no constraints, skipping 0.0000000000000000 @@ -26853,357 +17223,6 @@ task dft energy - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -27234,12 +17253,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -27299,10 +17312,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -27376,25 +17385,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -27413,12 +17403,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -27485,12 +17469,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -27719,12 +17697,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -27797,12 +17769,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -27833,13 +17799,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -27852,18 +17811,11 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -27876,27 +17828,13 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -27937,7 +17875,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -27950,7 +17888,7 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -28000,34 +17938,35 @@ task dft energy 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - Time after variat. SCF: 20.8 - Time prior to 1st pass: 20.8 + Time after variat. SCF: 23.4 + Time prior to 1st pass: 23.4 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133209154 - Stack Space remaining (MW): 142.64 142642052 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601129452 -1.89D+02 7.41D-06 9.16D-07 21.1 - d= 0,ls=0.0,diis 2 -152.8601130479 -1.03D-07 2.21D-06 3.80D-08 21.5 - d= 0,ls=0.0,diis 3 -152.8601130485 -5.73D-10 6.90D-07 4.38D-08 21.8 + d= 0,ls=0.0,diis 1 -152.8601132101 -1.89D+02 5.48D-06 5.22D-07 23.7 + d= 0,ls=0.0,diis 2 -152.8601132678 -5.76D-08 1.19D-06 1.04D-08 24.1 + d= 0,ls=0.0,diis 3 -152.8601132688 -1.06D-09 2.96D-07 4.15D-09 24.4 + d= 0,ls=0.0,diis 4 -152.8601132691 -3.06D-10 1.94D-07 6.67D-10 24.7 - Total DFT energy = -152.860113048455 - One electron energy = -282.663625719656 - Coulomb energy = 111.779283246366 - Exchange-Corr. energy = -18.599834122870 - Nuclear repulsion energy = 36.624063547705 + Total DFT energy = -152.860113269123 + One electron energy = -282.564304218870 + Coulomb energy = 111.729236077455 + Exchange-Corr. energy = -18.599601319103 + Nuclear repulsion energy = 36.574556191394 - Numeric. integr. density = 19.999999998677 + Numeric. integr. density = 19.999999999938 - Total iterative time = 1.0s + Total iterative time = 1.3s @@ -28042,15 +17981,15 @@ task dft energy center of mass -------------- - x = -0.00252502 y = 0.05261228 z = 0.00000000 + x = -0.00245772 y = 0.05282029 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.170456063702 -0.134087375896 0.000000000000 - -0.134087375896 8.276267238364 0.000000000000 - 0.000000000000 0.000000000000 282.049283271319 + 283.642365028892 -0.241715197504 0.000000000000 + -0.241715197504 8.276273170477 0.000000000000 + 0.000000000000 0.000000000000 283.522086663618 Line search: - step= 1.00 grad=-2.9D-08 hess= 1.3D-09 energy= -152.860113 mode=accept + step= 1.00 grad=-3.0D-08 hess= 5.6D-09 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -28068,12 +18007,12 @@ task dft energy No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06694868 1.51834575 0.00000000 - 2 H 1.0000 0.81028057 1.89767400 0.00000000 - 3 H 1.0000 0.06369033 0.56288249 0.00000000 - 4 O 8.0000 0.06099998 -1.39363967 0.00000000 - 5 H 1.0000 -0.41365897 -1.72232335 -0.76375147 - 6 H 1.0000 -0.41365897 -1.72232335 0.76375147 + 1 O 8.0000 -0.06630455 1.52242183 0.00000000 + 2 H 1.0000 0.81127710 1.90097847 0.00000000 + 3 H 1.0000 0.06374128 0.56701355 0.00000000 + 4 O 8.0000 0.06044145 -1.39745118 0.00000000 + 5 H 1.0000 -0.41422550 -1.72617340 -0.76371107 + 6 H 1.0000 -0.41422550 -1.72617340 0.76371107 Atomic Mass ----------- @@ -28082,13 +18021,13 @@ task dft energy H 1.007825 - Effective nuclear repulsion energy (a.u.) 36.6240635477 + Effective nuclear repulsion energy (a.u.) 36.5745561914 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0017699361 0.0256218104 0.0000000000 + -0.0006376511 0.0291215389 0.0000000000 Symmetry information -------------------- @@ -28108,415 +18047,6 @@ task dft energy - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -29027,24 +18557,12 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -29057,44 +18575,17 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -29119,8 +18610,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -29146,12 +18635,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -29182,59 +18665,11 @@ task dft energy Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- bqH aug-pc-2 9 23 4s3p2d - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - bqO aug-pc-2 14 46 5s4p3d2f O aug-pc-2 14 46 5s4p3d2f H aug-pc-2 9 23 4s3p2d - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Symmetry analysis of basis -------------------------- @@ -29242,244 +18677,10 @@ task dft energy a" 69 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - The DFT is already converged + Total DFT energy = -152.860113269123 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Total DFT energy = -152.860113048455 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -29595,24 +18796,12 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -29667,12 +18856,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -29685,24 +18868,12 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -29715,12 +18886,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -29745,12 +18910,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -29769,12 +18928,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -29814,8 +18967,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -29824,10 +18975,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -29852,14 +18999,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -29888,16 +19027,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -29907,12 +19036,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -29943,24 +19066,12 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -29973,12 +19084,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -30003,12 +19108,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -30021,24 +19120,12 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -30063,12 +19150,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -30123,12 +19204,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -30240,7 +19315,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -30253,7 +19328,7 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -30298,26 +19373,26 @@ task dft energy atom coordinates gradient x y z x y z - 1 O -0.126515 2.869257 0.000000 0.000002 -0.000052 0.000000 - 2 H 1.531208 3.586084 0.000000 -0.000007 0.000001 0.000000 - 3 H 0.120357 1.063694 0.000000 0.000010 0.000058 0.000000 - 4 O 0.115273 -2.633597 0.000000 -0.000016 -0.000034 0.000000 - 5 H -0.781702 -3.254719 -1.443281 0.000005 0.000013 -0.000010 - 6 H -0.781702 -3.254719 1.443281 0.000005 0.000013 0.000010 + 1 O -0.125297 2.876960 0.000000 -0.000002 -0.000011 0.000000 + 2 H 1.533091 3.592328 0.000000 -0.000006 0.000008 0.000000 + 3 H 0.120454 1.071500 0.000000 0.000013 0.000006 0.000000 + 4 O 0.114218 -2.640800 0.000000 -0.000022 -0.000035 0.000000 + 5 H -0.782773 -3.261995 -1.443205 0.000008 0.000016 -0.000004 + 6 H -0.782773 -3.261995 1.443205 0.000008 0.000016 0.000004 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.48 | + | CPU | 0.01 | 0.66 | ---------------------------------------- - | WALL | 0.01 | 0.48 | + | WALL | 0.01 | 0.66 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -152.86011305 -2.8D-08 0.00005 0.00002 0.00030 0.00078 23.1 - +@ 4 -152.86011327 -2.5D-08 0.00002 0.00001 0.00022 0.00063 26.3 + ok @@ -30328,22 +19403,23 @@ task dft energy Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95573 -0.00001 - 2 Stretch 1 3 0.96435 -0.00005 - 3 Stretch 3 4 1.95652 0.00001 - 4 Stretch 4 5 0.95742 0.00000 - 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.13553 -0.00002 - 7 Bend 2 1 3 105.59876 0.00000 - 8 Bend 3 4 5 110.11975 -0.00001 - 9 Bend 3 4 6 110.11975 -0.00001 - 10 Bend 5 4 6 105.82575 0.00001 - 11 Torsion 1 3 4 5 58.16422 0.00000 - 12 Torsion 1 3 4 6 -58.16422 -0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 + 1 Stretch 1 2 0.95575 -0.00000 + 2 Stretch 1 3 0.96422 -0.00000 + 3 Stretch 3 4 1.96447 0.00000 + 4 Stretch 4 5 0.95740 -0.00001 + 5 Stretch 4 6 0.95740 -0.00001 + 6 Bend 1 3 4 172.15255 -0.00002 + 7 Bend 2 1 3 105.58240 0.00001 + 8 Bend 3 4 5 110.13174 -0.00001 + 9 Bend 3 4 6 110.13174 -0.00001 + 10 Bend 5 4 6 105.82011 0.00001 + 11 Torsion 1 3 4 5 58.16787 0.00000 + 12 Torsion 1 3 4 6 -58.16787 -0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module @@ -30897,12 +19973,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -30939,12 +20009,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -30957,12 +20021,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -30975,396 +20033,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -31373,30 +20041,6 @@ task dft energy Summary of "ao basis" -> "ao basis" (spherical) - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- @@ -31435,7 +20079,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -31448,7 +20092,7 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -31498,34 +20142,36 @@ task dft energy 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - Time after variat. SCF: 23.3 - Time prior to 1st pass: 23.3 + Time after variat. SCF: 26.5 + Time prior to 1st pass: 26.5 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133209154 - Stack Space remaining (MW): 142.64 142642052 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601130201 -1.89D+02 5.18D-06 4.64D-07 23.6 - d= 0,ls=0.0,diis 2 -152.8601130729 -5.28D-08 1.44D-06 1.50D-08 24.0 - d= 0,ls=0.0,diis 3 -152.8601130735 -6.33D-10 4.25D-07 1.36D-08 24.3 + d= 0,ls=0.0,diis 1 -152.8601127844 -1.89D+02 1.66D-05 4.62D-06 26.8 + d= 0,ls=0.0,diis 2 -152.8601132960 -5.12D-07 4.68D-06 1.73D-07 27.2 + d= 0,ls=0.0,diis 3 -152.8601132995 -3.54D-09 1.48D-06 1.90D-07 27.5 + d= 0,ls=0.0,diis 4 -152.8601133150 -1.55D-08 5.30D-07 2.25D-09 27.9 + d= 0,ls=0.0,diis 5 -152.8601133153 -2.51D-10 1.95D-07 7.75D-11 28.2 - Total DFT energy = -152.860113073520 - One electron energy = -282.663583741853 - Coulomb energy = 111.779294985470 - Exchange-Corr. energy = -18.599838096832 - Nuclear repulsion energy = 36.624013779695 + Total DFT energy = -152.860113315298 + One electron energy = -282.565568562843 + Coulomb energy = 111.729925981324 + Exchange-Corr. energy = -18.599627810173 + Nuclear repulsion energy = 36.575157076394 - Numeric. integr. density = 19.999999998610 + Numeric. integr. density = 19.999999999917 - Total iterative time = 1.0s + Total iterative time = 1.7s @@ -31540,18 +20186,19 @@ task dft energy center of mass -------------- - x = -0.00255852 y = 0.05282306 z = 0.00000000 + x = -0.00258274 y = 0.05341920 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.172024817780 -0.140085214845 0.000000000000 - -0.140085214845 8.275884121616 0.000000000000 - 0.000000000000 0.000000000000 282.050487142195 + 283.632911417803 -0.266736801385 0.000000000000 + -0.266736801385 8.275058683991 0.000000000000 + 0.000000000000 0.000000000000 283.509683095783 Line search: - step= 1.00 grad=-2.1D-08 hess=-3.7D-09 energy= -152.860113 mode=accept + step= 1.00 grad=-6.1D-08 hess= 1.5D-08 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- @@ -31566,12 +20213,12 @@ task dft energy No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06692801 1.51848053 0.00000000 - 2 H 1.0000 0.81043450 1.89750132 0.00000000 - 3 H 1.0000 0.06339969 0.56296755 0.00000000 - 4 O 8.0000 0.06093670 -1.39350636 0.00000000 - 5 H 1.0000 -0.41356931 -1.72241358 -0.76375064 - 6 H 1.0000 -0.41356931 -1.72241358 0.76375064 + 1 O 8.0000 -0.06621061 1.52276749 0.00000000 + 2 H 1.0000 0.81175187 1.90041385 0.00000000 + 3 H 1.0000 0.06277496 0.56722761 0.00000000 + 4 O 8.0000 0.06018850 -1.39703511 0.00000000 + 5 H 1.0000 -0.41390022 -1.72637899 -0.76378999 + 6 H 1.0000 -0.41390022 -1.72637899 0.76378999 Atomic Mass ----------- @@ -31580,13 +20227,13 @@ task dft energy H 1.007825 - Effective nuclear repulsion energy (a.u.) 36.6240137797 + Effective nuclear repulsion energy (a.u.) 36.5751570764 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0023335906 0.0291680317 0.0000000000 + -0.0027410331 0.0391977681 0.0000000000 Symmetry information -------------------- @@ -31612,12 +20259,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -31750,529 +20391,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -32393,6 +20511,114 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -32641,89 +20867,25 @@ task dft energy Summary of "ao basis" -> "ao basis" (spherical) - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- bqH aug-pc-2 9 23 4s3p2d - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - bqO aug-pc-2 14 46 5s4p3d2f O aug-pc-2 14 46 5s4p3d2f H aug-pc-2 9 23 4s3p2d - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Symmetry analysis of basis -------------------------- a' 115 a" 69 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - The DFT is already converged + Total DFT energy = -152.860113315298 **** WARNING Zero Coefficient **** on atom " O" @@ -32737,109 +20899,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Total DFT energy = -152.860113073520 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -32865,31 +20924,18 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -32926,37 +20972,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -33023,12 +21038,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -33083,7 +21092,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -33330,12 +21338,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -33348,12 +21350,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -33393,8 +21389,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -33419,16 +21413,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -33491,7 +21475,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -33516,210 +21499,10 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - angular momentum value: 0 standard basis set name: "aug-pc-2" General Information - input line that generated warning: ------------------- - 242: 0.167180E+01 0.000000E+00 0.209400E+00 SCF calculation type: DFT - Wavefunction type: closed shell. No. of atoms : 6 No. of electrons : 20 @@ -33738,7 +21521,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -33751,7 +21534,7 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -33796,25 +21579,25 @@ task dft energy atom coordinates gradient x y z x y z - 1 O -0.126476 2.869512 0.000000 0.000002 -0.000045 0.000000 - 2 H 1.531499 3.585758 0.000000 -0.000006 0.000000 0.000000 - 3 H 0.119808 1.063854 0.000000 0.000010 0.000051 0.000000 - 4 O 0.115154 -2.633345 0.000000 -0.000013 -0.000033 0.000000 - 5 H -0.781533 -3.254890 -1.443279 0.000004 0.000013 -0.000010 - 6 H -0.781533 -3.254890 1.443279 0.000004 0.000013 0.000010 + 1 O -0.125120 2.877613 0.000000 0.000025 -0.000026 0.000000 + 2 H 1.533989 3.591261 0.000000 -0.000016 0.000014 0.000000 + 3 H 0.118627 1.071905 0.000000 -0.000006 0.000012 0.000000 + 4 O 0.113740 -2.640014 0.000000 -0.000052 -0.000055 0.000000 + 5 H -0.782158 -3.262383 -1.443354 0.000024 0.000027 -0.000017 + 6 H -0.782158 -3.262383 1.443354 0.000024 0.000027 0.000017 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.48 | + | CPU | 0.01 | 0.65 | ---------------------------------------- - | WALL | 0.01 | 0.48 | + | WALL | 0.01 | 0.65 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -152.86011307 -2.5D-08 0.00004 0.00001 0.00021 0.00055 25.6 +@ 5 -152.86011332 -4.6D-08 0.00002 0.00001 0.00066 0.00183 29.8 @@ -33826,20 +21609,25 @@ task dft energy Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95573 -0.00001 - 2 Stretch 1 3 0.96436 -0.00004 - 3 Stretch 3 4 1.95648 0.00001 - 4 Stretch 4 5 0.95742 0.00000 - 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.16091 -0.00002 - 7 Bend 2 1 3 105.59739 0.00000 - 8 Bend 3 4 5 110.13047 -0.00001 - 9 Bend 3 4 6 110.13047 -0.00001 - 10 Bend 5 4 6 105.82554 0.00001 - 11 Torsion 1 3 4 5 58.17042 0.00000 - 12 Torsion 1 3 4 6 -58.17042 -0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 + 1 Stretch 1 2 0.95574 -0.00001 + 2 Stretch 1 3 0.96421 -0.00001 + 3 Stretch 3 4 1.96426 0.00000 + 4 Stretch 4 5 0.95739 -0.00001 + 5 Stretch 4 6 0.95739 -0.00001 + 6 Bend 1 3 4 172.23683 -0.00001 + 7 Bend 2 1 3 105.58673 0.00002 + 8 Bend 3 4 5 110.16057 -0.00001 + 9 Bend 3 4 6 110.16057 -0.00001 + 10 Bend 5 4 6 105.83735 0.00002 + 11 Torsion 1 3 4 5 58.19541 0.00001 + 12 Torsion 1 3 4 6 -58.19541 -0.00001 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -33867,155 +21655,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -34028,13 +21667,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -34119,12 +21751,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -34221,12 +21847,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -34299,12 +21919,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -34365,7 +21979,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -34474,12 +22087,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -34522,7 +22129,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -34553,12 +22159,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -34583,12 +22183,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -34643,7 +22237,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -34656,253 +22249,16 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: Summary of "ao basis" -> "ao basis" (spherical) - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 ------------------------------------------------------------------------------ - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - Tag Description Shells Functions and Types - - ---------------- ------------------------------ ------ --------------------- - - **** WARNING Zero Coefficient **** on atom " O" bqH aug-pc-2 9 23 4s3p2d - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" bqO aug-pc-2 14 46 5s4p3d2f - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: O aug-pc-2 14 46 5s4p3d2f - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 H aug-pc-2 9 23 4s3p2d - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Symmetry analysis of basis -------------------------- @@ -34933,7 +22289,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -34946,7 +22302,7 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -34996,34 +22352,36 @@ task dft energy 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - Time after variat. SCF: 25.7 - Time prior to 1st pass: 25.7 + Time after variat. SCF: 30.0 + Time prior to 1st pass: 30.0 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133208450 - Stack Space remaining (MW): 142.64 142642052 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601130423 -1.89D+02 5.04D-06 4.47D-07 26.1 - d= 0,ls=0.0,diis 2 -152.8601130928 -5.05D-08 1.42D-06 1.47D-08 26.4 - d= 0,ls=0.0,diis 3 -152.8601130933 -5.51D-10 4.21D-07 1.41D-08 26.7 + d= 0,ls=0.0,diis 1 -152.8601119307 -1.89D+02 2.73D-05 1.25D-05 30.4 + d= 0,ls=0.0,diis 2 -152.8601133218 -1.39D-06 7.80D-06 4.95D-07 30.7 + d= 0,ls=0.0,diis 3 -152.8601133303 -8.50D-09 2.51D-06 5.57D-07 31.1 + d= 0,ls=0.0,diis 4 -152.8601133757 -4.54D-08 8.59D-07 5.91D-09 31.4 + d= 0,ls=0.0,diis 5 -152.8601133764 -6.67D-10 3.14D-07 2.12D-10 31.8 - Total DFT energy = -152.860113093335 - One electron energy = -282.663328499386 - Coulomb energy = 111.779165078542 - Exchange-Corr. energy = -18.599835804344 - Nuclear repulsion energy = 36.623886131852 + Total DFT energy = -152.860113376392 + One electron energy = -282.565012773268 + Coulomb energy = 111.729681899595 + Exchange-Corr. energy = -18.599639249918 + Nuclear repulsion energy = 36.574856747199 - Numeric. integr. density = 19.999999998679 + Numeric. integr. density = 19.999999999736 - Total iterative time = 0.9s + Total iterative time = 1.8s @@ -35038,16 +22396,21 @@ task dft energy center of mass -------------- - x = -0.00259370 y = 0.05302885 z = 0.00000000 + x = -0.00275861 y = 0.05447505 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.176476195907 -0.146678409996 0.000000000000 - -0.146678409996 8.275465748664 0.000000000000 - 0.000000000000 0.000000000000 282.054535466640 + 283.649197744585 -0.300891351460 0.000000000000 + -0.300891351460 8.273108387325 0.000000000000 + 0.000000000000 0.000000000000 283.523509468005 Line search: - step= 1.00 grad=-1.9D-08 hess=-7.4D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-8.1D-08 hess= 2.0D-08 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -35064,12 +22427,12 @@ task dft energy No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06690516 1.51861940 0.00000000 - 2 H 1.0000 0.81058646 1.89734404 0.00000000 - 3 H 1.0000 0.06311852 0.56306263 0.00000000 - 4 O 8.0000 0.06086911 -1.39338349 0.00000000 - 5 H 1.0000 -0.41348232 -1.72251335 -0.76374995 - 6 H 1.0000 -0.41348232 -1.72251335 0.76374995 + 1 O 8.0000 -0.06608451 1.52346669 0.00000000 + 2 H 1.0000 0.81256203 1.89952372 0.00000000 + 3 H 1.0000 0.06122616 0.56769584 0.00000000 + 4 O 8.0000 0.05983872 -1.39639140 0.00000000 + 5 H 1.0000 -0.41341906 -1.72683949 -0.76381316 + 6 H 1.0000 -0.41341906 -1.72683949 0.76381316 Atomic Mass ----------- @@ -35078,13 +22441,13 @@ task dft energy H 1.007825 - Effective nuclear repulsion energy (a.u.) 36.6238861319 + Effective nuclear repulsion energy (a.u.) 36.5748567472 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0029254591 0.0326303473 0.0000000000 + -0.0056999848 0.0569618390 0.0000000000 Symmetry information -------------------- @@ -35218,240 +22581,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -35464,7 +22593,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -35555,12 +22683,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -35585,97 +22707,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -35772,12 +22803,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -35802,12 +22827,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -35886,13 +22905,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -35905,12 +22917,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -35920,14 +22926,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -35953,12 +22951,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -35971,12 +22963,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -36001,12 +22987,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -36019,27 +22999,11 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -36066,9 +23030,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -36088,14 +23049,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -36108,12 +23061,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -36123,12 +23070,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -36137,58 +23078,18 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- bqH aug-pc-2 9 23 4s3p2d - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 bqO aug-pc-2 14 46 5s4p3d2f O aug-pc-2 14 46 5s4p3d2f H aug-pc-2 9 23 4s3p2d - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Symmetry analysis of basis -------------------------- @@ -36196,196 +23097,10 @@ task dft energy a" 69 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - The DFT is already converged + Total DFT energy = -152.860113376392 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - Total DFT energy = -152.860113093335 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -36418,10 +23133,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -36429,12 +23140,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -36447,7 +23152,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -36502,24 +23206,12 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -36579,26 +23271,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -36640,12 +23312,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -36674,7 +23340,6 @@ task dft energy angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -36694,12 +23359,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -36736,12 +23395,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -36820,12 +23473,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -36940,12 +23587,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -37035,101 +23676,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -37189,19 +23735,7 @@ task dft energy XC Information -------------- - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -37211,22 +23745,10 @@ task dft energy Grid used for XC integration: xfine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -37242,18 +23764,6 @@ task dft energy Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - dE on: start ASAP start dE off: 2 iters 50 iters 50 iters @@ -37266,7 +23776,6 @@ task dft energy XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - **** WARNING Zero Coefficient **** on atom " O" NWChem DFT Gradient Module @@ -37277,16 +23786,6 @@ task dft energy charge = 0.00 wavefunction = closed shell - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Using symmetry @@ -37294,25 +23793,25 @@ task dft energy atom coordinates gradient x y z x y z - 1 O -0.126432 2.869775 0.000000 0.000002 -0.000042 0.000000 - 2 H 1.531786 3.585460 0.000000 -0.000005 0.000000 0.000000 - 3 H 0.119277 1.064034 0.000000 0.000008 0.000048 0.000000 - 4 O 0.115026 -2.633113 0.000000 -0.000012 -0.000032 0.000000 - 5 H -0.781368 -3.255078 -1.443278 0.000004 0.000013 -0.000009 - 6 H -0.781368 -3.255078 1.443278 0.000004 0.000013 0.000009 + 1 O -0.124882 2.878935 0.000000 0.000033 -0.000021 0.000000 + 2 H 1.535520 3.589579 0.000000 -0.000014 0.000016 0.000000 + 3 H 0.115701 1.072790 0.000000 -0.000021 0.000002 0.000000 + 4 O 0.113079 -2.638797 0.000000 -0.000065 -0.000064 0.000000 + 5 H -0.781249 -3.263253 -1.443398 0.000033 0.000033 -0.000014 + 6 H -0.781249 -3.263253 1.443398 0.000033 0.000033 0.000014 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.48 | + | CPU | 0.01 | 0.66 | ---------------------------------------- - | WALL | 0.01 | 0.48 | + | WALL | 0.01 | 0.66 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -152.86011309 -2.0D-08 0.00004 0.00001 0.00020 0.00053 28.0 +@ 6 -152.86011338 -6.1D-08 0.00003 0.00001 0.00109 0.00293 33.4 @@ -37324,20 +23823,25 @@ task dft energy Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95573 -0.00001 - 2 Stretch 1 3 0.96436 -0.00004 - 3 Stretch 3 4 1.95645 0.00001 - 4 Stretch 4 5 0.95742 0.00000 - 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.18541 -0.00001 - 7 Bend 2 1 3 105.59628 0.00000 - 8 Bend 3 4 5 110.14136 -0.00001 - 9 Bend 3 4 6 110.14136 -0.00001 - 10 Bend 5 4 6 105.82551 0.00001 - 11 Torsion 1 3 4 5 58.17683 0.00000 - 12 Torsion 1 3 4 6 -58.17683 -0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 + 1 Stretch 1 2 0.95574 -0.00001 + 2 Stretch 1 3 0.96421 -0.00001 + 3 Stretch 3 4 1.96409 -0.00000 + 4 Stretch 4 5 0.95738 -0.00002 + 5 Stretch 4 6 0.95738 -0.00002 + 6 Bend 1 3 4 172.37227 -0.00000 + 7 Bend 2 1 3 105.58347 0.00002 + 8 Bend 3 4 5 110.21277 -0.00001 + 9 Bend 3 4 6 110.21277 -0.00001 + 10 Bend 5 4 6 105.84387 0.00003 + 11 Torsion 1 3 4 5 58.23035 0.00001 + 12 Torsion 1 3 4 6 -58.23035 -0.00001 + 13 Torsion 2 1 3 4 180.00000 0.00000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -37353,397 +23857,12 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -37768,12 +23887,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -37792,24 +23905,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -37888,7 +23983,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -38344,7 +24438,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -38369,28 +24462,7 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -38431,7 +24503,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -38444,7 +24516,7 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -38494,34 +24566,36 @@ task dft energy 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - Time after variat. SCF: 28.1 - Time prior to 1st pass: 28.1 + Time after variat. SCF: 33.6 + Time prior to 1st pass: 33.6 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133208450 - Stack Space remaining (MW): 142.64 142642052 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601130679 -1.89D+02 4.59D-06 3.75D-07 28.5 - d= 0,ls=0.0,diis 2 -152.8601131102 -4.23D-08 1.32D-06 1.25D-08 28.8 - d= 0,ls=0.0,diis 3 -152.8601131106 -4.61D-10 3.94D-07 1.20D-08 29.1 + d= 0,ls=0.0,diis 1 -152.8601117515 -1.89D+02 2.91D-05 1.44D-05 34.0 + d= 0,ls=0.0,diis 2 -152.8601133562 -1.60D-06 8.90D-06 6.51D-07 34.3 + d= 0,ls=0.0,diis 3 -152.8601133626 -6.42D-09 2.92D-06 7.63D-07 34.6 + d= 0,ls=0.0,diis 4 -152.8601134250 -6.24D-08 9.01D-07 5.98D-09 35.0 + d= 0,ls=0.0,diis 5 -152.8601134257 -7.12D-10 3.31D-07 2.54D-10 35.3 - Total DFT energy = -152.860113110649 - One electron energy = -282.663149958489 - Coulomb energy = 111.779088640841 - Exchange-Corr. energy = -18.599836150639 - Nuclear repulsion energy = 36.623784357638 + Total DFT energy = -152.860113425691 + One electron energy = -282.561917579874 + Coulomb energy = 111.728146349979 + Exchange-Corr. energy = -18.599620053234 + Nuclear repulsion energy = 36.573277857437 - Numeric. integr. density = 19.999999998706 + Numeric. integr. density = 19.999999999641 - Total iterative time = 1.0s + Total iterative time = 1.7s @@ -38536,16 +24610,21 @@ task dft energy center of mass -------------- - x = -0.00262677 y = 0.05321897 z = 0.00000000 + x = -0.00292793 y = 0.05566613 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.179883484952 -0.152906325625 0.000000000000 - -0.152906325625 8.275058384179 0.000000000000 - 0.000000000000 0.000000000000 282.057557664634 + 283.695916454061 -0.333950815378 0.000000000000 + -0.333950815378 8.271104177587 0.000000000000 + 0.000000000000 0.000000000000 283.569118420162 Line search: - step= 1.00 grad=-1.6D-08 hess=-8.9D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-7.5D-08 hess= 2.5D-08 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -38562,12 +24641,12 @@ task dft energy No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06688378 1.51874544 0.00000000 - 2 H 1.0000 0.81072368 1.89720211 0.00000000 - 3 H 1.0000 0.06286494 0.56314809 0.00000000 - 4 O 8.0000 0.06080567 -1.39326772 0.00000000 - 5 H 1.0000 -0.41340312 -1.72260602 -0.76374893 - 6 H 1.0000 -0.41340312 -1.72260602 0.76374893 + 1 O 8.0000 -0.06596392 1.52432888 0.00000000 + 2 H 1.0000 0.81343945 1.89862896 0.00000000 + 3 H 1.0000 0.05963443 0.56832604 0.00000000 + 4 O 8.0000 0.05950277 -1.39573871 0.00000000 + 5 H 1.0000 -0.41295423 -1.72746465 -0.76377249 + 6 H 1.0000 -0.41295423 -1.72746465 0.76377249 Atomic Mass ----------- @@ -38576,13 +24655,13 @@ task dft energy H 1.007825 - Effective nuclear repulsion energy (a.u.) 36.6237843576 + Effective nuclear repulsion energy (a.u.) 36.5732778574 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0034818205 0.0358290606 0.0000000000 + -0.0085486178 0.0770008199 0.0000000000 Symmetry information -------------------- @@ -38788,11 +24867,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -38818,7 +24892,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -38921,12 +24994,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -38951,12 +25018,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -39017,12 +25078,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -39035,24 +25090,11 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -39065,24 +25107,12 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -39095,12 +25125,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -39179,12 +25203,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -39212,8 +25230,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -39221,12 +25237,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -39239,12 +25249,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -39274,20 +25278,9 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -39300,767 +25293,27 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 Summary of "ao basis" -> "ao basis" (spherical) - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - ------------------------------------------------------------------------------ - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Tag Description Shells Functions and Types - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" ---------------- ------------------------------ ------ --------------------- - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" bqH aug-pc-2 9 23 4s3p2d - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: bqO aug-pc-2 14 46 5s4p3d2f - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 O aug-pc-2 14 46 5s4p3d2f - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - H aug-pc-2 9 23 4s3p2d - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Symmetry analysis of basis - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - -------------------------- - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - a' 115 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - a" 69 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - The DFT is already converged - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Total DFT energy = -152.860113425691 **** WARNING Zero Coefficient **** on atom " O" @@ -40086,7 +25339,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Total DFT energy = -152.860113110649 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -40109,9 +25361,19 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -40161,6 +25423,17 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -40168,6 +25441,67 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -40540,13 +25874,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -40558,113 +25885,12 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -40696,17 +25922,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -40734,7 +25949,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -40747,7 +25962,7 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -40792,26 +26007,26 @@ task dft energy atom coordinates gradient x y z x y z - 1 O -0.126392 2.870013 0.000000 0.000002 -0.000039 0.000000 - 2 H 1.532046 3.585192 0.000000 -0.000005 0.000000 0.000000 - 3 H 0.118798 1.064196 0.000000 0.000007 0.000044 0.000000 - 4 O 0.114906 -2.632894 0.000000 -0.000010 -0.000030 0.000000 - 5 H -0.781219 -3.255253 -1.443276 0.000003 0.000012 -0.000009 - 6 H -0.781219 -3.255253 1.443276 0.000003 0.000012 0.000009 + 1 O -0.124654 2.880564 0.000000 0.000025 -0.000008 0.000000 + 2 H 1.537178 3.587888 0.000000 -0.000007 0.000008 0.000000 + 3 H 0.112693 1.073980 0.000000 -0.000022 -0.000003 0.000000 + 4 O 0.112444 -2.637564 0.000000 -0.000028 -0.000039 0.000000 + 5 H -0.780370 -3.264435 -1.443321 0.000017 0.000021 -0.000012 + 6 H -0.780370 -3.264435 1.443321 0.000017 0.000021 0.000012 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.48 | + | CPU | 0.01 | 0.65 | ---------------------------------------- - | WALL | 0.01 | 0.48 | + | WALL | 0.01 | 0.65 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -152.86011311 -1.7D-08 0.00004 0.00001 0.00019 0.00048 30.4 - +@ 7 -152.86011343 -4.9D-08 0.00002 0.00001 0.00118 0.00301 36.9 + ok @@ -40822,18 +26037,18 @@ task dft energy Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95573 -0.00001 - 2 Stretch 1 3 0.96437 -0.00004 - 3 Stretch 3 4 1.95642 0.00001 - 4 Stretch 4 5 0.95742 0.00000 - 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.20749 -0.00001 - 7 Bend 2 1 3 105.59529 0.00000 - 8 Bend 3 4 5 110.15170 -0.00001 - 9 Bend 3 4 6 110.15170 -0.00001 - 10 Bend 5 4 6 105.82527 0.00001 - 11 Torsion 1 3 4 5 58.18280 0.00000 - 12 Torsion 1 3 4 6 -58.18280 -0.00000 + 1 Stretch 1 2 0.95575 -0.00000 + 2 Stretch 1 3 0.96422 -0.00000 + 3 Stretch 3 4 1.96406 -0.00000 + 4 Stretch 4 5 0.95740 -0.00001 + 5 Stretch 4 6 0.95740 -0.00001 + 6 Bend 1 3 4 172.51158 0.00000 + 7 Bend 2 1 3 105.57146 0.00001 + 8 Bend 3 4 5 110.27467 -0.00001 + 9 Bend 3 4 6 110.27467 -0.00001 + 10 Bend 5 4 6 105.83359 0.00002 + 11 Torsion 1 3 4 5 58.26096 0.00000 + 12 Torsion 1 3 4 6 -58.26096 -0.00000 13 Torsion 2 1 3 4 180.00000 0.00000 no constraints, skipping 0.0000000000000000 @@ -40845,223 +26060,6 @@ task dft energy - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41146,7 +26144,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41381,12 +26378,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41399,12 +26390,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41435,19 +26420,12 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41460,12 +26438,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41490,23 +26462,12 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -41544,12 +26505,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41579,13 +26534,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41598,12 +26546,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41616,12 +26558,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41643,14 +26579,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -41658,27 +26586,11 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -41688,84 +26600,12 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41778,12 +26618,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41796,12 +26630,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41814,12 +26642,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41831,15 +26653,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -41858,45 +26671,15 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 Summary of "ao basis" -> "ao basis" (spherical) - - ------------------------------------------------------------------------------ - - Tag Description Shells Functions and Types - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" ---------------- ------------------------------ ------ --------------------- - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" bqH aug-pc-2 9 23 4s3p2d - input line that generated warning: - input line that generated warning: bqO aug-pc-2 14 46 5s4p3d2f - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 O aug-pc-2 14 46 5s4p3d2f - - H aug-pc-2 9 23 4s3p2d @@ -41929,7 +26712,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -41942,7 +26725,7 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -41992,34 +26775,34 @@ task dft energy 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - Time after variat. SCF: 30.6 - Time prior to 1st pass: 30.6 + Time after variat. SCF: 37.1 + Time prior to 1st pass: 37.1 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133209154 - Stack Space remaining (MW): 142.64 142642052 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601130884 -1.89D+02 4.26D-06 3.28D-07 30.9 - d= 0,ls=0.0,diis 2 -152.8601131254 -3.70D-08 1.24D-06 1.11D-08 31.2 - d= 0,ls=0.0,diis 3 -152.8601131258 -3.97D-10 3.72D-07 1.07D-08 31.5 + d= 0,ls=0.0,diis 1 -152.8601132939 -1.89D+02 8.13D-06 1.26D-06 37.5 + d= 0,ls=0.0,diis 2 -152.8601134322 -1.38D-07 2.87D-06 6.85D-08 37.8 + d= 0,ls=0.0,diis 3 -152.8601134324 -2.01D-10 9.65D-07 8.26D-08 38.2 - Total DFT energy = -152.860113125778 - One electron energy = -282.662963960246 - Coulomb energy = 111.779001859911 - Exchange-Corr. energy = -18.599835444468 - Nuclear repulsion energy = 36.623684419026 + Total DFT energy = -152.860113432390 + One electron energy = -282.559850027361 + Coulomb energy = 111.727171586913 + Exchange-Corr. energy = -18.599619310500 + Nuclear repulsion energy = 36.572184318558 - Numeric. integr. density = 19.999999998671 + Numeric. integr. density = 19.999999999575 - Total iterative time = 0.9s + Total iterative time = 1.0s @@ -42034,15 +26817,15 @@ task dft energy center of mass -------------- - x = -0.00265951 y = 0.05339731 z = 0.00000000 + x = -0.00298392 y = 0.05605152 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.183303267094 -0.159017924982 0.000000000000 - -0.159017924982 8.274651027257 0.000000000000 - 0.000000000000 0.000000000000 282.060597074657 + 283.726748510946 -0.344104506048 0.000000000000 + -0.344104506048 8.270191353313 0.000000000000 + 0.000000000000 0.000000000000 283.600408900703 Line search: - step= 1.00 grad=-1.4D-08 hess=-8.2D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-2.1D-08 hess= 1.4D-08 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -42060,12 +26843,12 @@ task dft energy No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06686331 1.51886396 0.00000000 - 2 H 1.0000 0.81085151 1.89707319 0.00000000 - 3 H 1.0000 0.06263079 0.56322951 0.00000000 - 4 O 8.0000 0.06074355 -1.39315941 0.00000000 - 5 H 1.0000 -0.41332914 -1.72269568 -0.76374771 - 6 H 1.0000 -0.41332914 -1.72269568 0.76374771 + 1 O 8.0000 -0.06593424 1.52464576 0.00000000 + 2 H 1.0000 0.81369184 1.89844103 0.00000000 + 3 H 1.0000 0.05924531 0.56858740 0.00000000 + 4 O 8.0000 0.05940189 -1.39556542 0.00000000 + 5 H 1.0000 -0.41285026 -1.72774645 -0.76371013 + 6 H 1.0000 -0.41285026 -1.72774645 0.76371013 Atomic Mass ----------- @@ -42074,13 +26857,13 @@ task dft energy H 1.007825 - Effective nuclear repulsion energy (a.u.) 36.6236844190 + Effective nuclear repulsion energy (a.u.) 36.5721843186 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0040326836 0.0388295035 0.0000000000 + -0.0094905817 0.0834847836 0.0000000000 Symmetry information -------------------- @@ -42256,7 +27039,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -42323,12 +27105,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -42353,12 +27129,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -42383,113 +27153,16 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -42504,12 +27177,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -42522,12 +27189,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -42540,12 +27201,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -42582,12 +27237,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -42600,12 +27249,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -42618,12 +27261,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -42648,24 +27285,12 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -42690,13 +27315,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -42739,12 +27357,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -42769,12 +27381,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -42787,12 +27393,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -42808,27 +27408,15 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -42853,12 +27441,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -42871,12 +27453,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -42919,311 +27495,28 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - bqH aug-pc-2 9 23 4s3p2d bqO aug-pc-2 14 46 5s4p3d2f O aug-pc-2 14 46 5s4p3d2f H aug-pc-2 9 23 4s3p2d - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Symmetry analysis of basis - - -------------------------- a' 115 a" 69 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - The DFT is already converged - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Total DFT energy = -152.860113125778 + Total DFT energy = -152.860113432390 - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -43248,7 +27541,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -43273,7 +27565,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -43298,7 +27589,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -43414,12 +27704,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -43756,12 +28040,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -43852,314 +28130,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - General Information ------------------- SCF calculation type: DFT @@ -44168,78 +28138,34 @@ task dft energy No. of electrons : 20 Alpha electrons : 10 Beta electrons : 10 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" Charge : 0 Spin multiplicity: 1 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 184 number of shells: 64 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- - Using LibXC version 7.0.0 - **** WARNING Zero Coefficient **** on atom " O" - + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 - angular momentum value: 0 standard basis set name: "aug-pc-2" gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 Grid Information ---------------- Grid used for XC integration: xfine - input line that generated warning: Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on - 235: 0.147820E+05 0.535190E-03 0.000000E+00 Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -44254,7 +28180,6 @@ task dft energy Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- - dE on: start ASAP start dE off: 2 iters 50 iters 50 iters @@ -44269,15 +28194,9 @@ task dft energy - **** WARNING Zero Coefficient **** on atom " O" - - angular momentum value: 0 standard basis set name: "aug-pc-2" NWChem DFT Gradient Module - input line that generated warning: -------------------------- - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - charge = 0.00 @@ -44290,26 +28209,26 @@ task dft energy atom coordinates gradient x y z x y z - 1 O -0.126353 2.870237 0.000000 0.000002 -0.000036 0.000000 - 2 H 1.532287 3.584949 0.000000 -0.000005 0.000000 0.000000 - 3 H 0.118355 1.064349 0.000000 0.000006 0.000041 0.000000 - 4 O 0.114789 -2.632690 0.000000 -0.000009 -0.000029 0.000000 - 5 H -0.781079 -3.255423 -1.443274 0.000003 0.000012 -0.000008 - 6 H -0.781079 -3.255423 1.443274 0.000003 0.000012 0.000008 + 1 O -0.124598 2.881163 0.000000 0.000009 -0.000001 0.000000 + 2 H 1.537655 3.587533 0.000000 0.000001 0.000000 0.000000 + 3 H 0.111957 1.074474 0.000000 -0.000015 -0.000000 0.000000 + 4 O 0.112253 -2.637236 0.000000 -0.000000 -0.000016 0.000000 + 5 H -0.780174 -3.264967 -1.443203 0.000003 0.000008 -0.000001 + 6 H -0.780174 -3.264967 1.443203 0.000003 0.000008 0.000001 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.48 | + | CPU | 0.01 | 0.65 | ---------------------------------------- - | WALL | 0.01 | 0.48 | + | WALL | 0.01 | 0.65 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -152.86011313 -1.5D-08 0.00003 0.00001 0.00017 0.00044 32.8 - +@ 8 -152.86011343 -6.7D-09 0.00001 0.00000 0.00036 0.00074 39.7 + ok ok @@ -44320,19 +28239,19 @@ task dft energy Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95573 -0.00000 - 2 Stretch 1 3 0.96437 -0.00003 - 3 Stretch 3 4 1.95639 0.00001 - 4 Stretch 4 5 0.95742 0.00000 - 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.22782 -0.00001 - 7 Bend 2 1 3 105.59440 0.00000 - 8 Bend 3 4 5 110.16166 -0.00001 - 9 Bend 3 4 6 110.16166 -0.00001 - 10 Bend 5 4 6 105.82507 0.00001 - 11 Torsion 1 3 4 5 58.18857 0.00000 - 12 Torsion 1 3 4 6 -58.18857 -0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 + 1 Stretch 1 2 0.95575 0.00000 + 2 Stretch 1 3 0.96422 -0.00000 + 3 Stretch 3 4 1.96415 -0.00000 + 4 Stretch 4 5 0.95740 -0.00000 + 5 Stretch 4 6 0.95740 -0.00000 + 6 Bend 1 3 4 172.54510 0.00001 + 7 Bend 2 1 3 105.56349 0.00000 + 8 Bend 3 4 5 110.29913 -0.00001 + 9 Bend 3 4 6 110.29913 -0.00001 + 10 Bend 5 4 6 105.82010 0.00000 + 11 Torsion 1 3 4 5 58.26734 -0.00000 + 12 Torsion 1 3 4 6 -58.26734 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -44343,391 +28262,6 @@ task dft energy - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -44758,12 +28292,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -44836,7 +28364,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -44921,12 +28448,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -44945,7 +28466,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -45329,7 +28849,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -45354,39 +28873,7 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - input line that generated warning: - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - - - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - input line that generated warning: - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -45427,7 +28914,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -45440,7 +28927,7 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -45490,32 +28977,32 @@ task dft energy 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - Time after variat. SCF: 33.0 - Time prior to 1st pass: 33.0 + Time after variat. SCF: 39.9 + Time prior to 1st pass: 39.9 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133208450 - Stack Space remaining (MW): 142.64 142642052 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601131066 -1.89D+02 3.94D-06 2.85D-07 33.3 - d= 0,ls=0.0,diis 2 -152.8601131387 -3.21D-08 1.17D-06 9.77D-09 33.6 - d= 0,ls=0.0,diis 3 -152.8601131390 -3.39D-10 3.52D-07 9.51D-09 33.9 + d= 0,ls=0.0,diis 1 -152.8601133858 -1.89D+02 6.09D-06 4.94D-07 40.3 + d= 0,ls=0.0,diis 2 -152.8601134405 -5.47D-08 1.38D-06 1.81D-08 40.6 + d= 0,ls=0.0,diis 3 -152.8601134408 -2.62D-10 4.61D-07 2.14D-08 41.0 - Total DFT energy = -152.860113139023 - One electron energy = -282.662794663810 - Coulomb energy = 111.778925953701 - Exchange-Corr. energy = -18.599835127290 - Nuclear repulsion energy = 36.623590698376 + Total DFT energy = -152.860113440805 + One electron energy = -282.559166347357 + Coulomb energy = 111.726806530763 + Exchange-Corr. energy = -18.599606270274 + Nuclear repulsion energy = 36.571852646063 - Numeric. integr. density = 19.999999998691 + Numeric. integr. density = 19.999999999614 Total iterative time = 1.0s @@ -45532,15 +29019,15 @@ task dft energy center of mass -------------- - x = -0.00269141 y = 0.05356425 z = 0.00000000 + x = -0.00296552 y = 0.05588238 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.186453258983 -0.164943810983 0.000000000000 - -0.164943810983 8.274252223424 0.000000000000 - 0.000000000000 0.000000000000 282.063368401856 + 283.732349358619 -0.339734852420 0.000000000000 + -0.339734852420 8.270208447350 0.000000000000 + 0.000000000000 0.000000000000 283.606751791153 Line search: - step= 1.00 grad=-1.2D-08 hess=-7.7D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-8.2D-09 hess=-2.3D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -45558,12 +29045,12 @@ task dft energy No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06684381 1.51897447 0.00000000 - 2 H 1.0000 0.81096954 1.89695577 0.00000000 - 3 H 1.0000 0.06241576 0.56330577 0.00000000 - 4 O 8.0000 0.06068349 -1.39305761 0.00000000 - 5 H 1.0000 -0.41326035 -1.72278127 -0.76374679 - 6 H 1.0000 -0.41326035 -1.72278127 0.76374679 + 1 O 8.0000 -0.06595889 1.52455024 0.00000000 + 2 H 1.0000 0.81352582 1.89868320 0.00000000 + 3 H 1.0000 0.05961586 0.56853930 0.00000000 + 4 O 8.0000 0.05944994 -1.39568502 0.00000000 + 5 H 1.0000 -0.41296423 -1.72773592 -0.76367716 + 6 H 1.0000 -0.41296423 -1.72773592 0.76367716 Atomic Mass ----------- @@ -45572,13 +29059,13 @@ task dft energy H 1.007825 - Effective nuclear repulsion energy (a.u.) 36.6235906984 + Effective nuclear repulsion energy (a.u.) 36.5718526461 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0045693777 0.0416380864 0.0000000000 + -0.0091809864 0.0806391665 0.0000000000 Symmetry information -------------------- @@ -45598,211 +29085,6 @@ task dft energy - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -46007,7 +29289,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -46170,12 +29451,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -46188,12 +29463,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -46230,12 +29499,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -46266,12 +29529,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -46308,12 +29565,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -46326,12 +29577,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -46362,12 +29607,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -46380,37 +29619,12 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -46436,155 +29650,18 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -46622,264 +29699,26 @@ task dft energy Summary of "ao basis" -> "ao basis" (spherical) - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- bqH aug-pc-2 9 23 4s3p2d - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" bqO aug-pc-2 14 46 5s4p3d2f O aug-pc-2 14 46 5s4p3d2f H aug-pc-2 9 23 4s3p2d - input line that generated warning: - input line that generated warning: Symmetry analysis of basis -------------------------- a' 115 a" 69 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 The DFT is already converged - - - Total DFT energy = -152.860113139023 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Total DFT energy = -152.860113440805 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -46899,12 +29738,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -46923,48 +29756,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -47001,24 +29792,12 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -47217,9 +29996,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -47386,7 +30162,6 @@ task dft energy angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -47411,17 +30186,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -47526,12 +30290,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -47555,7 +30313,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -47569,150 +30326,16 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - input line that generated warning: - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" General Information - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" ------------------- - input line that generated warning: - input line that generated warning: SCF calculation type: DFT - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 Wavefunction type: closed shell. - - No. of atoms : 6 No. of electrons : 20 Alpha electrons : 10 @@ -47730,7 +30353,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -47743,7 +30366,7 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -47788,26 +30411,26 @@ task dft energy atom coordinates gradient x y z x y z - 1 O -0.126316 2.870446 0.000000 0.000002 -0.000033 0.000000 - 2 H 1.532510 3.584727 0.000000 -0.000004 0.000000 0.000000 - 3 H 0.117949 1.064494 0.000000 0.000005 0.000038 0.000000 - 4 O 0.114675 -2.632497 0.000000 -0.000008 -0.000028 0.000000 - 5 H -0.780949 -3.255585 -1.443272 0.000003 0.000011 -0.000007 - 6 H -0.780949 -3.255585 1.443272 0.000003 0.000011 0.000007 + 1 O -0.124644 2.880982 0.000000 -0.000000 0.000006 0.000000 + 2 H 1.537341 3.587991 0.000000 0.000002 -0.000001 0.000000 + 3 H 0.112658 1.074383 0.000000 -0.000005 -0.000004 0.000000 + 4 O 0.112344 -2.637462 0.000000 0.000018 -0.000006 0.000000 + 5 H -0.780389 -3.264947 -1.443141 -0.000007 0.000003 0.000002 + 6 H -0.780389 -3.264947 1.443141 -0.000007 0.000003 -0.000002 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.48 | + | CPU | 0.01 | 0.65 | ---------------------------------------- - | WALL | 0.01 | 0.48 | + | WALL | 0.01 | 0.65 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -152.86011314 -1.3D-08 0.00003 0.00001 0.00016 0.00041 35.3 - +@ 9 -152.86011344 -8.4D-09 0.00000 0.00000 0.00024 0.00070 42.6 + ok ok @@ -47818,18 +30441,18 @@ task dft energy Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95573 -0.00000 - 2 Stretch 1 3 0.96437 -0.00003 - 3 Stretch 3 4 1.95636 0.00001 - 4 Stretch 4 5 0.95742 0.00000 - 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.24644 -0.00001 - 7 Bend 2 1 3 105.59360 0.00000 - 8 Bend 3 4 5 110.17121 -0.00001 - 9 Bend 3 4 6 110.17121 -0.00001 - 10 Bend 5 4 6 105.82489 0.00001 - 11 Torsion 1 3 4 5 58.19411 -0.00000 - 12 Torsion 1 3 4 6 -58.19411 0.00000 + 1 Stretch 1 2 0.95576 0.00000 + 2 Stretch 1 3 0.96422 0.00000 + 3 Stretch 3 4 1.96422 0.00000 + 4 Stretch 4 5 0.95741 0.00000 + 5 Stretch 4 6 0.95741 0.00000 + 6 Bend 1 3 4 172.51204 0.00000 + 7 Bend 2 1 3 105.56179 -0.00000 + 8 Bend 3 4 5 110.29559 -0.00000 + 9 Bend 3 4 6 110.29559 -0.00000 + 10 Bend 5 4 6 105.81222 -0.00000 + 11 Torsion 1 3 4 5 58.26040 -0.00000 + 12 Torsion 1 3 4 6 -58.26040 0.00000 13 Torsion 2 1 3 4 180.00000 0.00000 no constraints, skipping 0.0000000000000000 @@ -47859,144 +30482,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -48201,7 +30686,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -48286,12 +30770,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -48310,7 +30788,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -48599,7299 +31076,17 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- bqH aug-pc-2 9 23 4s3p2d - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: bqO aug-pc-2 14 46 5s4p3d2f O aug-pc-2 14 46 5s4p3d2f H aug-pc-2 9 23 4s3p2d - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Caching 1-el integrals - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 35.4 - Time prior to 1st pass: 35.4 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133208450 - Stack Space remaining (MW): 142.64 142642052 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601131223 -1.89D+02 3.66D-06 2.50D-07 35.7 - d= 0,ls=0.0,diis 2 -152.8601131503 -2.80D-08 1.10D-06 8.62D-09 36.0 - d= 0,ls=0.0,diis 3 -152.8601131506 -2.93D-10 3.32D-07 8.44D-09 36.4 - - - Total DFT energy = -152.860113150631 - One electron energy = -282.662634723136 - Coulomb energy = 111.778853369867 - Exchange-Corr. energy = -18.599834678920 - Nuclear repulsion energy = 36.623502881559 - - Numeric. integr. density = 19.999999998658 - - Total iterative time = 1.0s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00272265 y = 0.05372071 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 282.189429242500 -0.170695964986 0.000000000000 - -0.170695964986 8.273859649348 0.000000000000 - 0.000000000000 0.000000000000 282.065972524291 - Line search: - step= 1.00 grad=-1.1D-08 hess=-6.8D-10 energy= -152.860113 mode=accept - new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 10 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06682529 1.51907787 0.00000000 - 2 H 1.0000 0.81107908 1.89684881 0.00000000 - 3 H 1.0000 0.06221762 0.56337766 0.00000000 - 4 O 8.0000 0.06062524 -1.39296200 0.00000000 - 5 H 1.0000 -0.41319619 -1.72286323 -0.76374585 - 6 H 1.0000 -0.41319619 -1.72286323 0.76374585 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.6235028816 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0050949272 0.0442705491 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - The DFT is already converged - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Total DFT energy = -152.860113150631 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - **** WARNING Zero Coefficient **** on atom " O" - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - angular momentum value: 0 standard basis set name: "aug-pc-2" - Schwarz screening/accCoul: 1.00D-14 - - input line that generated warning: - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.126281 2.870641 0.000000 0.000003 -0.000031 0.000000 - 2 H 1.532717 3.584524 0.000000 -0.000004 0.000000 0.000000 - 3 H 0.117574 1.064629 0.000000 0.000004 0.000036 0.000000 - 4 O 0.114565 -2.632316 0.000000 -0.000007 -0.000026 0.000000 - 5 H -0.780828 -3.255739 -1.443270 0.000002 0.000011 -0.000007 - 6 H -0.780828 -3.255739 1.443270 0.000002 0.000011 0.000007 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.48 | - ---------------------------------------- - | WALL | 0.01 | 0.48 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -152.86011315 -1.2D-08 0.00003 0.00001 0.00015 0.00037 37.7 - ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95573 -0.00000 - 2 Stretch 1 3 0.96437 -0.00003 - 3 Stretch 3 4 1.95634 0.00000 - 4 Stretch 4 5 0.95742 0.00000 - 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.26354 -0.00001 - 7 Bend 2 1 3 105.59286 0.00000 - 8 Bend 3 4 5 110.18037 -0.00001 - 9 Bend 3 4 6 110.18037 -0.00001 - 10 Bend 5 4 6 105.82473 0.00001 - 11 Torsion 1 3 4 5 58.19944 -0.00000 - 12 Torsion 1 3 4 6 -58.19944 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - Summary of "ao basis" -> "ao basis" (spherical) - angular momentum value: 0 standard basis set name: "aug-pc-2" - ------------------------------------------------------------------------------ - input line that generated warning: - Tag Description Shells Functions and Types - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - ---------------- ------------------------------ ------ --------------------- - - bqH aug-pc-2 9 23 4s3p2d - - bqO aug-pc-2 14 46 5s4p3d2f - **** WARNING Zero Coefficient **** on atom " O" - O aug-pc-2 14 46 5s4p3d2f - angular momentum value: 0 standard basis set name: "aug-pc-2" - H aug-pc-2 9 23 4s3p2d - input line that generated warning: - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 37.8 - Time prior to 1st pass: 37.8 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133209154 - Stack Space remaining (MW): 142.64 142642052 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601131361 -1.89D+02 3.40D-06 2.18D-07 38.2 - d= 0,ls=0.0,diis 2 -152.8601131606 -2.45D-08 1.04D-06 7.63D-09 38.5 - d= 0,ls=0.0,diis 3 -152.8601131609 -2.51D-10 3.15D-07 7.52D-09 38.8 - - - Total DFT energy = -152.860113160886 - One electron energy = -282.662484713184 - Coulomb energy = 111.778786159282 - Exchange-Corr. energy = -18.599834305894 - Nuclear repulsion energy = 36.623419698909 - - Numeric. integr. density = 19.999999998669 - - Total iterative time = 1.0s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00275308 y = 0.05386749 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 282.192225709516 -0.176267571460 0.000000000000 - -0.176267571460 8.273476112680 0.000000000000 - 0.000000000000 0.000000000000 282.068402324421 - Line search: - step= 1.00 grad=-9.6D-09 hess=-6.6D-10 energy= -152.860113 mode=accept - new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 11 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06680766 1.51917463 0.00000000 - 2 H 1.0000 0.81118066 1.89675124 0.00000000 - 3 H 1.0000 0.06203504 0.56344534 0.00000000 - 4 O 8.0000 0.06056890 -1.39287209 0.00000000 - 5 H 1.0000 -0.41313634 -1.72294163 -0.76374508 - 6 H 1.0000 -0.41313634 -1.72294163 0.76374508 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.6234196989 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0056068981 0.0467399013 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - 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input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - input line that generated warning: - input line that generated warning: - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - - - - The DFT is already converged - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - Total DFT energy = -152.860113160886 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - input line that generated warning: - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - - - input line that generated warning: - - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - input line that generated warning: - input line that generated warning: - General Information - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - ------------------- - - - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.126248 2.870824 0.000000 0.000003 -0.000029 0.000000 - 2 H 1.532909 3.584340 0.000000 -0.000004 0.000000 0.000000 - 3 H 0.117229 1.064757 0.000000 0.000003 0.000033 0.000000 - 4 O 0.114459 -2.632147 0.000000 -0.000006 -0.000025 0.000000 - 5 H -0.780714 -3.255888 -1.443269 0.000002 0.000010 -0.000007 - 6 H -0.780714 -3.255888 1.443269 0.000002 0.000010 0.000007 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.48 | - ---------------------------------------- - | WALL | 0.01 | 0.48 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 11 -152.86011316 -1.0D-08 0.00003 0.00001 0.00014 0.00035 40.2 - ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95573 -0.00000 - 2 Stretch 1 3 0.96437 -0.00003 - 3 Stretch 3 4 1.95632 0.00000 - 4 Stretch 4 5 0.95742 0.00000 - 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.27926 -0.00001 - 7 Bend 2 1 3 105.59219 0.00000 - 8 Bend 3 4 5 110.18915 -0.00001 - 9 Bend 3 4 6 110.18915 -0.00001 - 10 Bend 5 4 6 105.82459 0.00001 - 11 Torsion 1 3 4 5 58.20457 -0.00000 - 12 Torsion 1 3 4 6 -58.20457 0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - input line that generated warning: - input line that generated warning: - Summary of "ao basis" -> "ao basis" (spherical) - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - ------------------------------------------------------------------------------ - - - Tag Description Shells Functions and Types - - - ---------------- ------------------------------ ------ --------------------- - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - bqH aug-pc-2 9 23 4s3p2d - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - bqO aug-pc-2 14 46 5s4p3d2f - input line that generated warning: - input line that generated warning: - O aug-pc-2 14 46 5s4p3d2f - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - H aug-pc-2 9 23 4s3p2d - - - - Symmetry analysis of basis -------------------------- @@ -55921,7 +31116,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -55934,3505 +31129,7 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 40.3 - Time prior to 1st pass: 40.3 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133209154 - Stack Space remaining (MW): 142.64 142642052 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601131483 -1.89D+02 3.17D-06 1.92D-07 40.7 - d= 0,ls=0.0,diis 2 -152.8601131697 -2.14D-08 9.81D-07 6.76D-09 41.0 - d= 0,ls=0.0,diis 3 -152.8601131699 -2.17D-10 2.98D-07 6.69D-09 41.3 - - - Total DFT energy = -152.860113169907 - One electron energy = -282.662343757863 - Coulomb energy = 111.778723004467 - Exchange-Corr. energy = -18.599833921481 - Nuclear repulsion energy = 36.623341504969 - - Numeric. integr. density = 19.999999998661 - - Total iterative time = 1.0s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00278272 y = 0.05400524 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 282.194859773087 -0.181658449468 0.000000000000 - -0.181658449468 8.273101244357 0.000000000000 - 0.000000000000 0.000000000000 282.070677400545 - Line search: - step= 1.00 grad=-8.4D-09 hess=-5.7D-10 energy= -152.860113 mode=accept - new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 12 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06679090 1.51926527 0.00000000 - 2 H 1.0000 0.81127504 1.89666220 0.00000000 - 3 H 1.0000 0.06186656 0.56350914 0.00000000 - 4 O 8.0000 0.06051445 -1.39278752 0.00000000 - 5 H 1.0000 -0.41308044 -1.72301661 -0.76374436 - 6 H 1.0000 -0.41308044 -1.72301661 0.76374436 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.6233415050 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0061055618 0.0490575402 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - 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input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - 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input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - Symmetry analysis of basis - -------------------------- - - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - a' 115 - a" 69 - - input line that generated warning: - input line that generated warning: - - The DFT is already converged - - Total DFT energy = -152.860113169907 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - input line that generated warning: - input line that generated warning: - - - NWChem DFT Gradient Module - -------------------------- - - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - charge = 0.00 - wavefunction = closed shell - - - - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.126217 2.870995 0.000000 0.000003 -0.000027 0.000000 - 2 H 1.533088 3.584172 0.000000 -0.000003 0.000000 0.000000 - 3 H 0.116911 1.064878 0.000000 0.000002 0.000031 0.000000 - 4 O 0.114356 -2.631987 0.000000 -0.000005 -0.000024 0.000000 - 5 H -0.780609 -3.256029 -1.443268 0.000002 0.000010 -0.000006 - 6 H -0.780609 -3.256029 1.443268 0.000002 0.000010 0.000006 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.48 | - ---------------------------------------- - | WALL | 0.01 | 0.48 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 12 -152.86011317 -9.0D-09 0.00003 0.00001 0.00013 0.00032 42.7 - ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95573 -0.00000 - 2 Stretch 1 3 0.96438 -0.00003 - 3 Stretch 3 4 1.95630 0.00000 - 4 Stretch 4 5 0.95742 0.00000 - 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.29371 -0.00001 - 7 Bend 2 1 3 105.59158 0.00000 - 8 Bend 3 4 5 110.19756 -0.00001 - 9 Bend 3 4 6 110.19756 -0.00001 - 10 Bend 5 4 6 105.82447 0.00001 - 11 Torsion 1 3 4 5 58.20949 -0.00000 - 12 Torsion 1 3 4 6 -58.20949 0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - H aug-pc-2 9 23 4s3p2d - - - input line that generated warning: - input line that generated warning: - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - Caching 1-el integrals - - - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -59487,27 +31184,27 @@ task dft energy Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133208450 - Stack Space remaining (MW): 142.64 142642052 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601131589 -1.89D+02 2.95D-06 1.68D-07 43.2 - d= 0,ls=0.0,diis 2 -152.8601131776 -1.88D-08 9.26D-07 6.00D-09 43.5 - d= 0,ls=0.0,diis 3 -152.8601131778 -1.88D-10 2.82D-07 5.97D-09 43.8 + d= 0,ls=0.0,diis 1 -152.8601133612 -1.89D+02 6.21D-06 7.55D-07 43.1 + d= 0,ls=0.0,diis 2 -152.8601134422 -8.10D-08 2.20D-06 3.98D-08 43.5 + d= 0,ls=0.0,diis 3 -152.8601134423 -8.96D-11 7.44D-07 4.82D-08 43.8 - Total DFT energy = -152.860113177836 - One electron energy = -282.662211141055 - Coulomb energy = 111.778663982773 - Exchange-Corr. energy = -18.599833565647 - Nuclear repulsion energy = 36.623267546093 + Total DFT energy = -152.860113442310 + One electron energy = -282.558775849722 + Coulomb energy = 111.726646021122 + Exchange-Corr. energy = -18.599608767246 + Nuclear repulsion energy = 36.571625153536 - Numeric. integr. density = 19.999999998639 + Numeric. integr. density = 19.999999999609 Total iterative time = 1.0s @@ -59524,15 +31221,6621 @@ task dft energy center of mass -------------- - x = -0.00281152 y = 0.05413463 z = 0.00000000 + x = -0.00303864 y = 0.05614859 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.197341711019 -0.186868116573 0.000000000000 - -0.186868116573 8.272736166636 0.000000000000 - 0.000000000000 0.000000000000 282.072807869643 + 283.740626290505 -0.352989229093 0.000000000000 + -0.352989229093 8.269387964434 0.000000000000 + 0.000000000000 0.000000000000 283.613924117914 Line search: - step= 1.00 grad=-7.5D-09 hess=-4.7D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-5.9D-09 hess= 4.4D-09 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 10 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06591946 1.52473207 0.00000000 + 2 H 1.0000 0.81370696 1.89853032 0.00000000 + 3 H 1.0000 0.05929993 0.56867910 0.00000000 + 4 O 8.0000 0.05931751 -1.39552826 0.00000000 + 5 H 1.0000 -0.41285034 -1.72789867 -0.76369008 + 6 H 1.0000 -0.41285034 -1.72789867 0.76369008 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5716251535 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0104111636 0.0851179691 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + + The DFT is already converged + + Total DFT energy = -152.860113442310 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124570 2.881326 0.000000 0.000003 0.000001 0.000000 + 2 H 1.537683 3.587702 0.000000 0.000002 -0.000002 0.000000 + 3 H 0.112061 1.074648 0.000000 -0.000009 0.000001 0.000000 + 4 O 0.112094 -2.637166 0.000000 0.000014 -0.000004 0.000000 + 5 H -0.780174 -3.265255 -1.443165 -0.000005 0.000002 -0.000002 + 6 H -0.780174 -3.265255 1.443165 -0.000005 0.000002 0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.66 | + ---------------------------------------- + | WALL | 0.01 | 0.66 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 10 -152.86011344 -1.5D-09 0.00001 0.00000 0.00026 0.00060 45.5 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95576 0.00000 + 2 Stretch 1 3 0.96422 -0.00000 + 3 Stretch 3 4 1.96421 0.00000 + 4 Stretch 4 5 0.95741 0.00000 + 5 Stretch 4 6 0.95741 0.00000 + 6 Bend 1 3 4 172.53865 0.00001 + 7 Bend 2 1 3 105.56126 -0.00000 + 8 Bend 3 4 5 110.31316 -0.00000 + 9 Bend 3 4 6 110.31316 -0.00000 + 10 Bend 5 4 6 105.81483 -0.00000 + 11 Torsion 1 3 4 5 58.27252 -0.00000 + 12 Torsion 1 3 4 6 -58.27252 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " 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atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 45.7 + Time prior to 1st pass: 45.7 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601134224 -1.89D+02 4.07D-06 2.20D-07 46.0 + d= 0,ls=0.0,diis 2 -152.8601134466 -2.43D-08 1.06D-06 1.10D-08 46.4 + d= 0,ls=0.0,diis 3 -152.8601134466 8.10D-12 3.68D-07 1.40D-08 46.7 + + + Total DFT energy = -152.860113446624 + One electron energy = -282.559048000737 + Coulomb energy = 111.726748809767 + Exchange-Corr. energy = -18.599605378114 + Nuclear repulsion energy = 36.571791122460 + + Numeric. integr. density = 19.999999999613 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00303349 y = 0.05602165 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.735401021831 -0.351031618515 0.000000000000 + -0.351031618515 8.269333463979 0.000000000000 + 0.000000000000 0.000000000000 283.608834442350 + Line search: + step= 1.00 grad=-3.1D-09 hess=-1.3D-09 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 11 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06593335 1.52463592 0.00000000 + 2 H 1.0000 0.81359070 1.89867529 0.00000000 + 3 H 1.0000 0.05953623 0.56861350 0.00000000 + 4 O 8.0000 0.05933795 -1.39559357 0.00000000 + 5 H 1.0000 -0.41291363 -1.72785763 -0.76368144 + 6 H 1.0000 -0.41291363 -1.72785763 0.76368144 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5717911225 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0103245218 0.0829822131 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 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warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + + The DFT is already converged + + Total DFT energy = -152.860113446624 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 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value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124596 2.881144 0.000000 0.000000 0.000003 0.000000 + 2 H 1.537463 3.587976 0.000000 0.000002 -0.000001 0.000000 + 3 H 0.112507 1.074524 0.000000 -0.000005 -0.000002 0.000000 + 4 O 0.112132 -2.637289 0.000000 0.000013 -0.000006 0.000000 + 5 H -0.780294 -3.265177 -1.443149 -0.000005 0.000003 0.000003 + 6 H -0.780294 -3.265177 1.443149 -0.000005 0.000003 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.65 | + ---------------------------------------- + | WALL | 0.01 | 0.65 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 11 -152.86011345 -4.3D-09 0.00000 0.00000 0.00015 0.00045 48.3 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95576 0.00000 + 2 Stretch 1 3 0.96422 0.00000 + 3 Stretch 3 4 1.96421 0.00000 + 4 Stretch 4 5 0.95741 -0.00000 + 5 Stretch 4 6 0.95741 -0.00000 + 6 Bend 1 3 4 172.51738 0.00000 + 7 Bend 2 1 3 105.56199 -0.00000 + 8 Bend 3 4 5 110.30975 -0.00000 + 9 Bend 3 4 6 110.30975 -0.00000 + 10 Bend 5 4 6 105.81352 -0.00000 + 11 Torsion 1 3 4 5 58.26966 -0.00000 + 12 Torsion 1 3 4 6 -58.26966 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard 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" O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 48.5 + Time prior to 1st pass: 48.5 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601134097 -1.89D+02 4.25D-06 3.67D-07 48.9 + d= 0,ls=0.0,diis 2 -152.8601134489 -3.92D-08 1.57D-06 1.95D-08 49.2 + d= 0,ls=0.0,diis 3 -152.8601134489 -4.80D-11 5.29D-07 2.35D-08 49.5 + + + Total DFT energy = -152.860113448902 + One electron energy = -282.558741610505 + Coulomb energy = 111.726644362323 + Exchange-Corr. energy = -18.599608563642 + Nuclear repulsion energy = 36.571592362922 + + Numeric. integr. density = 20.000000001151 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00308760 y = 0.05620945 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.741440018683 -0.360782093313 0.000000000000 + -0.360782093313 8.268733903182 0.000000000000 + 0.000000000000 0.000000000000 283.614053516199 + Line search: + step= 1.00 grad=-3.4D-09 hess= 1.1D-09 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 12 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06590518 1.52476389 0.00000000 + 2 H 1.0000 0.81371407 1.89857880 0.00000000 + 3 H 1.0000 0.05932634 0.56871165 0.00000000 + 4 O 8.0000 0.05924097 -1.39548269 0.00000000 + 5 H 1.0000 -0.41283596 -1.72797789 -0.76369146 + 6 H 1.0000 -0.41283596 -1.72797789 0.76369146 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5715923629 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0112348818 0.0861418401 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + + The DFT is already converged + + Total DFT energy = -152.860113448902 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 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value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular 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O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124543 2.881386 0.000000 0.000002 0.000002 0.000000 + 2 H 1.537697 3.587794 0.000000 0.000002 -0.000002 0.000000 + 3 H 0.112111 1.074709 0.000000 -0.000007 -0.000000 0.000000 + 4 O 0.111949 -2.637080 0.000000 0.000013 -0.000003 0.000000 + 5 H -0.780147 -3.265405 -1.443168 -0.000005 0.000001 -0.000002 + 6 H -0.780147 -3.265405 1.443168 -0.000005 0.000001 0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.65 | + ---------------------------------------- + | WALL | 0.01 | 0.65 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 12 -152.86011345 -2.3D-09 0.00000 0.00000 0.00018 0.00040 51.1 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95575 0.00000 + 2 Stretch 1 3 0.96422 0.00000 + 3 Stretch 3 4 1.96419 0.00000 + 4 Stretch 4 5 0.95741 0.00000 + 5 Stretch 4 6 0.95741 0.00000 + 6 Bend 1 3 4 172.53493 0.00000 + 7 Bend 2 1 3 105.56163 -0.00000 + 8 Bend 3 4 5 110.32272 -0.00000 + 9 Bend 3 4 6 110.32272 -0.00000 + 10 Bend 5 4 6 105.81517 -0.00000 + 11 Torsion 1 3 4 5 58.27844 -0.00000 + 12 Torsion 1 3 4 6 -58.27844 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard 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O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 51.3 + Time prior to 1st pass: 51.3 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601134405 -1.89D+02 2.75D-06 9.38D-08 51.7 + d= 0,ls=0.0,diis 2 -152.8601134510 -1.04D-08 6.79D-07 4.60D-09 52.0 + d= 0,ls=0.0,diis 3 -152.8601134510 1.71D-12 2.37D-07 5.86D-09 52.3 + + + Total DFT energy = -152.860113450958 + One electron energy = -282.558941735670 + Coulomb energy = 111.726711251553 + Exchange-Corr. energy = -18.599605514509 + Nuclear repulsion energy = 36.571722547668 + + Numeric. integr. density = 19.999999999624 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00308903 y = 0.05612949 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.737865107112 -0.360227100795 0.000000000000 + -0.360227100795 8.268621182811 0.000000000000 + 0.000000000000 0.000000000000 283.610507566470 + Line search: + step= 1.00 grad=-1.9D-09 hess=-1.5D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -59550,12 +37853,12 @@ task dft energy No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06677496 1.51935023 0.00000000 - 2 H 1.0000 0.81136275 1.89658087 0.00000000 - 3 H 1.0000 0.06171100 0.56356928 0.00000000 - 4 O 8.0000 0.06046188 -1.39270791 0.00000000 - 5 H 1.0000 -0.41302820 -1.72308830 -0.76374374 - 6 H 1.0000 -0.41302820 -1.72308830 0.76374374 + 1 O 8.0000 -0.06591313 1.52470173 0.00000000 + 2 H 1.0000 0.81363668 1.89867966 0.00000000 + 3 H 1.0000 0.05948692 0.56867108 0.00000000 + 4 O 8.0000 0.05924709 -1.39552223 0.00000000 + 5 H 1.0000 -0.41287664 -1.72795718 -0.76368502 + 6 H 1.0000 -0.41287664 -1.72795718 0.76368502 Atomic Mass ----------- @@ -59564,13 +37867,13 @@ task dft energy H 1.007825 - Effective nuclear repulsion energy (a.u.) 36.6232675461 + Effective nuclear repulsion energy (a.u.) 36.5717225477 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0065900127 0.0512344684 0.0000000000 + -0.0112590208 0.0847965520 0.0000000000 Symmetry information -------------------- @@ -59596,324 +37899,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -59923,8 +37908,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -59934,7 +37917,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -59950,12 +37932,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -59973,15 +37949,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -60058,7 +38025,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -60071,7 +38037,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -60246,12 +38211,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -60336,7 +38295,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -60457,12 +38415,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -60552,87 +38504,18 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" Summary of "ao basis" -> "ao basis" (spherical) - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - input line that generated warning: - input line that generated warning: bqH aug-pc-2 9 23 4s3p2d bqO aug-pc-2 14 46 5s4p3d2f O aug-pc-2 14 46 5s4p3d2f H aug-pc-2 9 23 4s3p2d - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - Symmetry analysis of basis -------------------------- @@ -60640,286 +38523,10 @@ task dft energy a" 69 - - The DFT is already converged - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - Total DFT energy = -152.860113177836 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Total DFT energy = -152.860113450958 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -60927,24 +38534,12 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -61005,24 +38600,12 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -61035,12 +38618,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -61065,7 +38642,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -61090,12 +38666,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -61120,24 +38690,12 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -61276,12 +38834,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -61306,12 +38858,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -61354,12 +38900,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -61462,12 +39002,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -61534,7 +39068,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -61610,30 +39143,6 @@ task dft energy General Information ------------------- SCF calculation type: DFT - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Wavefunction type: closed shell. No. of atoms : 6 No. of electrons : 20 @@ -61641,71 +39150,19 @@ task dft energy Beta electrons : 10 Charge : 0 Spin multiplicity: 1 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 50 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - This is a Direct SCF calculation. AO basis - number of functions: 184 number of shells: 64 Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" Convergence on gradient requested: 5.00D-04 XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -61717,10 +39174,8 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on - input line that generated warning: - input line that generated warning: Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -61733,8 +39188,6 @@ task dft energy DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start @@ -61744,8 +39197,6 @@ task dft energy Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 - - AO Gaussian exp screening on grid/accAOfunc: 21 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 @@ -61753,26 +39204,14 @@ task dft energy - - NWChem DFT Gradient Module -------------------------- - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" charge = 0.00 wavefunction = closed shell - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Using symmetry @@ -61780,26 +39219,26 @@ task dft energy atom coordinates gradient x y z x y z - 1 O -0.126186 2.871156 0.000000 0.000003 -0.000025 0.000000 - 2 H 1.533253 3.584018 0.000000 -0.000003 -0.000000 0.000000 - 3 H 0.116617 1.064992 0.000000 0.000002 0.000029 0.000000 - 4 O 0.114256 -2.631836 0.000000 -0.000004 -0.000023 0.000000 - 5 H -0.780510 -3.256165 -1.443266 0.000001 0.000010 -0.000006 - 6 H -0.780510 -3.256165 1.443266 0.000001 0.000010 0.000006 + 1 O -0.124558 2.881268 0.000000 0.000001 0.000002 0.000000 + 2 H 1.537550 3.587984 0.000000 0.000002 -0.000001 0.000000 + 3 H 0.112414 1.074633 0.000000 -0.000005 -0.000001 0.000000 + 4 O 0.111961 -2.637155 0.000000 0.000011 -0.000005 0.000000 + 5 H -0.780224 -3.265366 -1.443155 -0.000004 0.000003 0.000002 + 6 H -0.780224 -3.265366 1.443155 -0.000004 0.000003 -0.000002 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.48 | + | CPU | 0.01 | 0.66 | ---------------------------------------- - | WALL | 0.01 | 0.48 | + | WALL | 0.01 | 0.66 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 13 -152.86011318 -7.9D-09 0.00002 0.00001 0.00012 0.00029 45.2 - ok +@ 13 -152.86011345 -2.1D-09 0.00000 0.00000 0.00010 0.00030 53.9 + ok ok @@ -61810,18 +39249,18 @@ task dft energy Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95573 -0.00000 - 2 Stretch 1 3 0.96438 -0.00002 - 3 Stretch 3 4 1.95628 0.00000 - 4 Stretch 4 5 0.95742 0.00000 - 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.30703 -0.00001 - 7 Bend 2 1 3 105.59102 0.00000 - 8 Bend 3 4 5 110.20562 -0.00001 - 9 Bend 3 4 6 110.20562 -0.00001 - 10 Bend 5 4 6 105.82437 0.00001 - 11 Torsion 1 3 4 5 58.21421 -0.00000 - 12 Torsion 1 3 4 6 -58.21421 0.00000 + 1 Stretch 1 2 0.95575 0.00000 + 2 Stretch 1 3 0.96422 0.00000 + 3 Stretch 3 4 1.96419 0.00000 + 4 Stretch 4 5 0.95741 -0.00000 + 5 Stretch 4 6 0.95741 -0.00000 + 6 Bend 1 3 4 172.52033 0.00000 + 7 Bend 2 1 3 105.56215 -0.00000 + 8 Bend 3 4 5 110.32131 -0.00000 + 9 Bend 3 4 6 110.32131 -0.00000 + 10 Bend 5 4 6 105.81436 -0.00000 + 11 Torsion 1 3 4 5 58.27711 -0.00000 + 12 Torsion 1 3 4 6 -58.27711 0.00000 13 Torsion 2 1 3 4 180.00000 -0.00000 no constraints, skipping 0.0000000000000000 @@ -61839,12 +39278,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -61893,12 +39326,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -61920,14 +39347,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -61940,32 +39359,15 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -61990,24 +39392,12 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -62032,12 +39422,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -62050,12 +39434,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -62128,162 +39506,18 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -62296,36 +39530,18 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -62338,36 +39554,18 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -62380,49 +39578,24 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -62447,48 +39620,24 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -62513,12 +39662,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -62529,7 +39672,6 @@ task dft energy angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -62543,12 +39685,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -62577,7 +39713,6 @@ task dft energy angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -62585,12 +39720,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -62615,28 +39744,11 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -62657,12 +39769,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -62670,15 +39776,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -62686,14 +39783,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -62705,36 +39794,18 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -62744,14 +39815,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -62759,24 +39822,12 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -62788,19 +39839,9 @@ task dft energy input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -62825,12 +39866,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -62843,12 +39878,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -62860,41 +39889,19 @@ task dft energy ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" bqH aug-pc-2 9 23 4s3p2d bqO aug-pc-2 14 46 5s4p3d2f O aug-pc-2 14 46 5s4p3d2f H aug-pc-2 9 23 4s3p2d - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - input line that generated warning: Symmetry analysis of basis -------------------------- a' 115 a" 69 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 Caching 1-el integrals - - - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- @@ -62917,7 +39924,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -62930,7 +39937,7 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -62980,34 +39987,34 @@ task dft energy 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - Time after variat. SCF: 45.3 - Time prior to 1st pass: 45.3 + Time after variat. SCF: 54.1 + Time prior to 1st pass: 54.1 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133208450 - Stack Space remaining (MW): 142.64 142642052 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601131683 -1.89D+02 2.75D-06 1.48D-07 45.7 - d= 0,ls=0.0,diis 2 -152.8601131848 -1.65D-08 8.75D-07 5.33D-09 46.0 - d= 0,ls=0.0,diis 3 -152.8601131850 -1.63D-10 2.67D-07 5.32D-09 46.3 + d= 0,ls=0.0,diis 1 -152.8601134327 -1.89D+02 2.95D-06 1.83D-07 54.5 + d= 0,ls=0.0,diis 2 -152.8601134522 -1.95D-08 1.13D-06 9.89D-09 54.8 + d= 0,ls=0.0,diis 3 -152.8601134522 -2.41D-11 3.80D-07 1.19D-08 55.2 - Total DFT energy = -152.860113184956 - One electron energy = -282.662086380693 - Coulomb energy = 111.778608609342 - Exchange-Corr. energy = -18.599833218318 - Nuclear repulsion energy = 36.623197804713 + Total DFT energy = -152.860113452227 + One electron energy = -282.558721224193 + Coulomb energy = 111.726640793970 + Exchange-Corr. energy = -18.599607904824 + Nuclear repulsion energy = 36.571574882819 - Numeric. integr. density = 19.999999998633 + Numeric. integr. density = 19.999999999613 - Total iterative time = 1.0s + Total iterative time = 1.1s @@ -63022,15 +40029,15 @@ task dft energy center of mass -------------- - x = -0.00283946 y = 0.05425624 z = 0.00000000 + x = -0.00312998 y = 0.05626284 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.199681635206 -0.191897408412 0.000000000000 - -0.191897408412 8.272380963105 0.000000000000 - 0.000000000000 0.000000000000 282.074804934173 + 283.742108524981 -0.367533477039 0.000000000000 + -0.367533477039 8.268165493165 0.000000000000 + 0.000000000000 0.000000000000 283.614128869685 Line search: - step= 1.00 grad=-6.6D-09 hess=-5.2D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-2.1D-09 hess= 8.2D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -63048,12 +40055,12 @@ task dft energy No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06675980 1.51942993 0.00000000 - 2 H 1.0000 0.81144436 1.89650653 0.00000000 - 3 H 1.0000 0.06156720 0.56362602 0.00000000 - 4 O 8.0000 0.06041118 -1.39263294 0.00000000 - 5 H 1.0000 -0.41297933 -1.72315683 -0.76374318 - 6 H 1.0000 -0.41297933 -1.72315683 0.76374318 + 1 O 8.0000 -0.06589267 1.52479192 0.00000000 + 2 H 1.0000 0.81372156 1.89861814 0.00000000 + 3 H 1.0000 0.05934580 0.56874058 0.00000000 + 4 O 8.0000 0.05917455 -1.39544280 0.00000000 + 5 H 1.0000 -0.41282248 -1.72804598 -0.76369258 + 6 H 1.0000 -0.41282248 -1.72804598 0.76369258 Atomic Mass ----------- @@ -63062,13 +40069,13 @@ task dft energy H 1.007825 - Effective nuclear repulsion energy (a.u.) 36.6231978047 + Effective nuclear repulsion energy (a.u.) 36.5715748828 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0070601699 0.0532804049 0.0000000000 + -0.0119479172 0.0870401537 0.0000000000 Symmetry information -------------------- @@ -63094,349 +40101,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -63473,12 +40137,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -63653,7 +40311,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -63814,62 +40471,6 @@ task dft energy angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -63894,11 +40495,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -64074,7 +40670,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -64099,40 +40694,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - input line that generated warning: - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - - - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - input line that generated warning: - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -64146,456 +40707,27 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Summary of "ao basis" -> "ao basis" (spherical) - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - ------------------------------------------------------------------------------ - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Tag Description Shells Functions and Types - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - ---------------- ------------------------------ ------ --------------------- - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - bqH aug-pc-2 9 23 4s3p2d - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - bqO aug-pc-2 14 46 5s4p3d2f - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - O aug-pc-2 14 46 5s4p3d2f - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - H aug-pc-2 9 23 4s3p2d - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Symmetry analysis of basis - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - -------------------------- - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - a' 115 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - a" 69 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - The DFT is already converged - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Total DFT energy = -152.860113452227 **** WARNING Zero Coefficient **** on atom " O" @@ -64616,13 +40748,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Total DFT energy = -152.860113184956 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -64647,6 +40772,12 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -64654,6 +40785,401 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -64810,389 +41336,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -65220,7 +41363,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -65233,7 +41376,7 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -65278,26 +41421,26 @@ task dft energy atom coordinates gradient x y z x y z - 1 O -0.126158 2.871306 0.000000 0.000003 -0.000023 0.000000 - 2 H 1.533407 3.583878 0.000000 -0.000003 -0.000000 0.000000 - 3 H 0.116345 1.065099 0.000000 0.000001 0.000027 0.000000 - 4 O 0.114161 -2.631695 0.000000 -0.000003 -0.000022 0.000000 - 5 H -0.780418 -3.256294 -1.443265 0.000001 0.000009 -0.000005 - 6 H -0.780418 -3.256294 1.443265 0.000001 0.000009 0.000005 + 1 O -0.124519 2.881439 0.000000 0.000002 0.000002 0.000000 + 2 H 1.537711 3.587868 0.000000 0.000002 -0.000002 0.000000 + 3 H 0.112147 1.074764 0.000000 -0.000006 -0.000000 0.000000 + 4 O 0.111824 -2.637005 0.000000 0.000011 -0.000002 0.000000 + 5 H -0.780121 -3.265533 -1.443170 -0.000004 0.000001 -0.000001 + 6 H -0.780121 -3.265533 1.443170 -0.000004 0.000001 0.000001 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.48 | + | CPU | 0.01 | 0.65 | ---------------------------------------- - | WALL | 0.01 | 0.48 | + | WALL | 0.01 | 0.65 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 14 -152.86011318 -7.1D-09 0.00002 0.00001 0.00011 0.00027 47.6 - ok +@ 14 -152.86011345 -1.3D-09 0.00000 0.00000 0.00012 0.00027 56.8 + ok ok @@ -65308,19 +41451,19 @@ task dft energy Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95573 -0.00000 - 2 Stretch 1 3 0.96438 -0.00002 - 3 Stretch 3 4 1.95626 0.00000 - 4 Stretch 4 5 0.95742 0.00000 - 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.31929 -0.00001 - 7 Bend 2 1 3 105.59050 0.00000 - 8 Bend 3 4 5 110.21333 -0.00001 - 9 Bend 3 4 6 110.21333 -0.00001 - 10 Bend 5 4 6 105.82428 0.00001 - 11 Torsion 1 3 4 5 58.21874 -0.00000 - 12 Torsion 1 3 4 6 -58.21874 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 + 1 Stretch 1 2 0.95575 0.00000 + 2 Stretch 1 3 0.96422 0.00000 + 3 Stretch 3 4 1.96418 0.00000 + 4 Stretch 4 5 0.95741 0.00000 + 5 Stretch 4 6 0.95741 0.00000 + 6 Bend 1 3 4 172.53201 0.00000 + 7 Bend 2 1 3 105.56195 -0.00000 + 8 Bend 3 4 5 110.33095 -0.00000 + 9 Bend 3 4 6 110.33095 -0.00000 + 10 Bend 5 4 6 105.81555 -0.00000 + 11 Torsion 1 3 4 5 58.28361 -0.00000 + 12 Torsion 1 3 4 6 -58.28361 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -65397,218 +41540,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -65621,12 +41552,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -65639,12 +41564,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -65663,12 +41582,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -65676,28 +41589,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -65723,12 +41614,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -65741,25 +41626,11 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -65789,12 +41660,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -65855,36 +41720,18 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -65933,12 +41780,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -65957,12 +41798,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -65975,24 +41810,12 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -66005,36 +41828,18 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -66074,8 +41879,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -66083,12 +41886,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -66107,12 +41904,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -66125,27 +41916,11 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -66157,9 +41932,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -66185,12 +41957,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -66220,19 +41986,10 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -66257,24 +42014,12 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -66304,8 +42049,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -66313,12 +42056,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -66330,15 +42067,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -66358,32 +42086,15 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - input line that generated warning: Summary of "ao basis" -> "ao basis" (spherical) - 235: 0.147820E+05 0.535190E-03 0.000000E+00 ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - **** WARNING Zero Coefficient **** on atom " O" bqH aug-pc-2 9 23 4s3p2d - angular momentum value: 0 standard basis set name: "aug-pc-2" bqO aug-pc-2 14 46 5s4p3d2f - input line that generated warning: O aug-pc-2 14 46 5s4p3d2f - 242: 0.167180E+01 0.000000E+00 0.209400E+00 H aug-pc-2 9 23 4s3p2d - Symmetry analysis of basis @@ -66415,7 +42126,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -66428,7 +42139,7 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -66478,32 +42189,32 @@ task dft energy 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - Time after variat. SCF: 47.7 - Time prior to 1st pass: 47.7 + Time after variat. SCF: 57.0 + Time prior to 1st pass: 57.0 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133209154 - Stack Space remaining (MW): 142.64 142642052 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601131765 -1.89D+02 2.57D-06 1.30D-07 48.1 - d= 0,ls=0.0,diis 2 -152.8601131911 -1.46D-08 8.27D-07 4.74D-09 48.4 - d= 0,ls=0.0,diis 3 -152.8601131912 -1.42D-10 2.53D-07 4.76D-09 48.7 + d= 0,ls=0.0,diis 1 -152.8601134495 -1.89D+02 1.87D-06 3.95D-08 57.4 + d= 0,ls=0.0,diis 2 -152.8601134540 -4.47D-09 4.25D-07 1.86D-09 57.7 + d= 0,ls=0.0,diis 3 -152.8601134540 -3.13D-13 1.50D-07 2.38D-09 58.0 - Total DFT energy = -152.860113191226 - One electron energy = -282.661968879416 - Coulomb energy = 111.778556705838 - Exchange-Corr. energy = -18.599832889030 - Nuclear repulsion energy = 36.623131871381 + Total DFT energy = -152.860113453969 + One electron energy = -282.558859633709 + Coulomb energy = 111.726685736013 + Exchange-Corr. energy = -18.599605741554 + Nuclear repulsion energy = 36.571666185281 - Numeric. integr. density = 19.999999998632 + Numeric. integr. density = 19.999999999619 Total iterative time = 1.0s @@ -66520,15 +42231,15 @@ task dft energy center of mass -------------- - x = -0.00286654 y = 0.05437060 z = 0.00000000 + x = -0.00313507 y = 0.05621442 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.201888961451 -0.196747840007 0.000000000000 - -0.196747840007 8.272036109961 0.000000000000 - 0.000000000000 0.000000000000 282.076678199237 + 283.739746500297 -0.367815696055 0.000000000000 + -0.367815696055 8.268031203379 0.000000000000 + 0.000000000000 0.000000000000 283.611730749401 Line search: - step= 1.00 grad=-5.9D-09 hess=-4.1D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-1.2D-09 hess=-5.0D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -66546,12 +42257,12 @@ task dft energy No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06674538 1.51950474 0.00000000 - 2 H 1.0000 0.81152036 1.89643852 0.00000000 - 3 H 1.0000 0.06143417 0.56367956 0.00000000 - 4 O 8.0000 0.06036232 -1.39256230 0.00000000 - 5 H 1.0000 -0.41293360 -1.72322232 -0.76374269 - 6 H 1.0000 -0.41293360 -1.72322232 0.76374269 + 1 O 8.0000 -0.06589678 1.52475292 0.00000000 + 2 H 1.0000 0.81367053 1.89868906 0.00000000 + 3 H 1.0000 0.05945489 0.56871633 0.00000000 + 4 O 8.0000 0.05917219 -1.39546539 0.00000000 + 5 H 1.0000 -0.41284828 -1.72803852 -0.76368812 + 6 H 1.0000 -0.41284828 -1.72803852 0.76368812 Atomic Mass ----------- @@ -66560,13 +42271,13 @@ task dft energy H 1.007825 - Effective nuclear repulsion energy (a.u.) 36.6231318714 + Effective nuclear repulsion energy (a.u.) 36.5716661853 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0075156977 0.0552045094 0.0000000000 + -0.0120335256 0.0862254841 0.0000000000 Symmetry information -------------------- @@ -66592,577 +42303,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -67235,7 +42375,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -67272,12 +42411,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -67365,8 +42498,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -67397,10 +42528,6 @@ task dft energy input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -67413,8 +42540,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -67428,34 +42553,13 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -67466,18 +42570,12 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -67489,9 +42587,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -67504,15 +42599,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -67529,12 +42615,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -67576,7 +42656,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -67601,7 +42680,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -67609,25 +42687,12 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -67645,7 +42710,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -67668,9 +42732,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -67684,28 +42745,11 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -67720,7 +42764,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -67745,7 +42788,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -67753,12 +42795,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -67770,7 +42806,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -67795,13 +42830,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -67820,7 +42848,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -67846,7 +42873,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -67871,7 +42897,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -67884,455 +42909,27 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Summary of "ao basis" -> "ao basis" (spherical) - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - ------------------------------------------------------------------------------ - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Tag Description Shells Functions and Types - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - ---------------- ------------------------------ ------ --------------------- - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - bqH aug-pc-2 9 23 4s3p2d - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - bqO aug-pc-2 14 46 5s4p3d2f - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - O aug-pc-2 14 46 5s4p3d2f - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - H aug-pc-2 9 23 4s3p2d - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Symmetry analysis of basis - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - -------------------------- - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - a' 115 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - a" 69 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - The DFT is already converged - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Total DFT energy = -152.860113453969 **** WARNING Zero Coefficient **** on atom " O" @@ -68346,8 +42943,216 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Total DFT energy = -152.860113191226 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -68433,6 +43238,23 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -68470,6 +43292,42 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -68680,17 +43538,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -68718,7 +43565,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -68731,7 +43578,7 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -68776,26 +43623,26 @@ task dft energy atom coordinates gradient x y z x y z - 1 O -0.126130 2.871448 0.000000 0.000003 -0.000022 0.000000 - 2 H 1.533551 3.583749 0.000000 -0.000002 -0.000000 0.000000 - 3 H 0.116094 1.065200 0.000000 0.000001 0.000025 0.000000 - 4 O 0.114068 -2.631561 0.000000 -0.000003 -0.000021 0.000000 - 5 H -0.780331 -3.256418 -1.443264 0.000001 0.000009 -0.000005 - 6 H -0.780331 -3.256418 1.443264 0.000001 0.000009 0.000005 + 1 O -0.124527 2.881365 0.000000 0.000001 0.000002 0.000000 + 2 H 1.537614 3.588002 0.000000 0.000002 -0.000001 0.000000 + 3 H 0.112353 1.074718 0.000000 -0.000004 -0.000001 0.000000 + 4 O 0.111819 -2.637047 0.000000 0.000009 -0.000004 0.000000 + 5 H -0.780170 -3.265519 -1.443161 -0.000004 0.000002 0.000002 + 6 H -0.780170 -3.265519 1.443161 -0.000004 0.000002 -0.000002 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.48 | + | CPU | 0.01 | 0.65 | ---------------------------------------- - | WALL | 0.01 | 0.48 | + | WALL | 0.01 | 0.65 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 15 -152.86011319 -6.3D-09 0.00002 0.00001 0.00011 0.00025 50.1 - ok +@ 15 -152.86011345 -1.7D-09 0.00000 0.00000 0.00007 0.00021 59.6 + ok ok @@ -68806,18 +43653,18 @@ task dft energy Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95574 -0.00000 - 2 Stretch 1 3 0.96438 -0.00002 - 3 Stretch 3 4 1.95624 0.00000 - 4 Stretch 4 5 0.95742 0.00000 - 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.33061 -0.00001 - 7 Bend 2 1 3 105.59003 0.00000 - 8 Bend 3 4 5 110.22071 -0.00001 - 9 Bend 3 4 6 110.22071 -0.00001 - 10 Bend 5 4 6 105.82421 0.00001 - 11 Torsion 1 3 4 5 58.22308 -0.00000 - 12 Torsion 1 3 4 6 -58.22308 0.00000 + 1 Stretch 1 2 0.95575 0.00000 + 2 Stretch 1 3 0.96422 0.00000 + 3 Stretch 3 4 1.96418 0.00000 + 4 Stretch 4 5 0.95741 -0.00000 + 5 Stretch 4 6 0.95741 -0.00000 + 6 Bend 1 3 4 172.52197 0.00000 + 7 Bend 2 1 3 105.56233 -0.00000 + 8 Bend 3 4 5 110.33079 -0.00000 + 9 Bend 3 4 6 110.33079 -0.00000 + 10 Bend 5 4 6 105.81505 -0.00000 + 11 Torsion 1 3 4 5 58.28321 -0.00000 + 12 Torsion 1 3 4 6 -58.28321 0.00000 13 Torsion 2 1 3 4 180.00000 -0.00000 no constraints, skipping 0.0000000000000000 @@ -68835,384 +43682,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -69237,36 +43706,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -69321,7 +43760,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -69813,7 +44251,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -69838,31 +44275,9 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -69913,7 +44328,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -69926,7 +44341,7 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -69976,32 +44391,32 @@ task dft energy 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - Time after variat. SCF: 50.2 - Time prior to 1st pass: 50.2 + Time after variat. SCF: 59.8 + Time prior to 1st pass: 59.8 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133208450 - Stack Space remaining (MW): 142.64 142642052 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601131840 -1.89D+02 2.40D-06 1.15D-07 50.5 - d= 0,ls=0.0,diis 2 -152.8601131968 -1.28D-08 7.82D-07 4.22D-09 50.9 - d= 0,ls=0.0,diis 3 -152.8601131970 -1.24D-10 2.40D-07 4.25D-09 51.2 + d= 0,ls=0.0,diis 1 -152.8601134448 -1.89D+02 2.08D-06 9.46D-08 60.2 + d= 0,ls=0.0,diis 2 -152.8601134548 -1.00D-08 8.21D-07 5.15D-09 60.5 + d= 0,ls=0.0,diis 3 -152.8601134549 -1.39D-11 2.76D-07 6.14D-09 60.8 - Total DFT energy = -152.860113196959 - One electron energy = -282.661858185998 - Coulomb energy = 111.778507974201 - Exchange-Corr. energy = -18.599832572138 - Nuclear repulsion energy = 36.623069586975 + Total DFT energy = -152.860113454861 + One electron energy = -282.558703801742 + Coulomb energy = 111.726637313099 + Exchange-Corr. energy = -18.599607388813 + Nuclear repulsion energy = 36.571560422595 - Numeric. integr. density = 19.999999998629 + Numeric. integr. density = 19.999999999623 Total iterative time = 1.0s @@ -70018,15 +44433,15 @@ task dft energy center of mass -------------- - x = -0.00289274 y = 0.05447822 z = 0.00000000 + x = -0.00316660 y = 0.05631045 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.203972264412 -0.201421663479 0.000000000000 - -0.201421663479 8.271701708263 0.000000000000 - 0.000000000000 0.000000000000 282.078436738252 + 283.742731781123 -0.373381112903 0.000000000000 + -0.373381112903 8.267675119086 0.000000000000 + 0.000000000000 0.000000000000 283.614239126167 Line search: - step= 1.00 grad=-5.2D-09 hess=-5.2D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-1.3D-09 hess= 4.4D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -70044,12 +44459,12 @@ task dft energy No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06673166 1.51957501 0.00000000 - 2 H 1.0000 0.81159119 1.89637625 0.00000000 - 3 H 1.0000 0.06131097 0.56373012 0.00000000 - 4 O 8.0000 0.06031528 -1.39249569 0.00000000 - 5 H 1.0000 -0.41289075 -1.72328490 -0.76374225 - 6 H 1.0000 -0.41289075 -1.72328490 0.76374225 + 1 O 8.0000 -0.06588170 1.52481724 0.00000000 + 2 H 1.0000 0.81372956 1.89864994 0.00000000 + 3 H 1.0000 0.05935930 0.56876639 0.00000000 + 4 O 8.0000 0.05911700 -1.39540758 0.00000000 + 5 H 1.0000 -0.41280995 -1.72810506 -0.76369361 + 6 H 1.0000 -0.41280995 -1.72810506 0.76369361 Atomic Mass ----------- @@ -70058,13 +44473,13 @@ task dft energy H 1.007825 - Effective nuclear repulsion energy (a.u.) 36.6230695870 + Effective nuclear repulsion energy (a.u.) 36.5715604226 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0079565636 0.0570150834 0.0000000000 + -0.0125640921 0.0878411136 0.0000000000 Symmetry information -------------------- @@ -70102,361 +44517,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -70469,12 +44529,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -70508,14 +44562,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -70535,12 +44581,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -70552,19 +44592,9 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -70577,12 +44607,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -70601,12 +44625,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -70653,13 +44671,6 @@ task dft energy angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -70679,12 +44690,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -70696,11 +44701,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -70733,12 +44733,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -70751,12 +44745,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -70769,12 +44757,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -70799,12 +44781,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -70817,12 +44793,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -70847,24 +44817,12 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -70877,24 +44835,12 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -70913,19 +44859,12 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -70944,12 +44883,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -70968,12 +44901,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -70986,12 +44913,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -71016,12 +44937,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -71046,24 +44961,12 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -71081,13 +44984,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -71106,8 +45002,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -71120,8 +45014,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -71134,8 +45026,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -71148,8 +45038,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -71157,14 +45045,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -71175,37 +45055,13 @@ task dft energy angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -71213,14 +45069,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -71232,8 +45080,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -71247,21 +45093,12 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -71274,476 +45111,28 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Summary of "ao basis" -> "ao basis" (spherical) - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - ------------------------------------------------------------------------------ - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Tag Description Shells Functions and Types - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - ---------------- ------------------------------ ------ --------------------- - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - bqH aug-pc-2 9 23 4s3p2d - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - bqO aug-pc-2 14 46 5s4p3d2f - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - O aug-pc-2 14 46 5s4p3d2f - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - H aug-pc-2 9 23 4s3p2d - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Symmetry analysis of basis - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - -------------------------- - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - a' 115 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - a" 69 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - The DFT is already converged - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + Total DFT energy = -152.860113454861 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - Total DFT energy = -152.860113196959 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -71768,7 +45157,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -71794,275 +45182,12 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -72135,6 +45260,53 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -72183,6 +45355,385 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -72216,7 +45767,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -72229,7 +45780,7 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -72274,26 +45825,26 @@ task dft energy atom coordinates gradient x y z x y z - 1 O -0.126105 2.871580 0.000000 0.000003 -0.000020 0.000000 - 2 H 1.533685 3.583631 0.000000 -0.000002 -0.000000 0.000000 - 3 H 0.115861 1.065295 0.000000 0.000000 0.000023 0.000000 - 4 O 0.113979 -2.631435 0.000000 -0.000002 -0.000020 0.000000 - 5 H -0.780250 -3.256536 -1.443264 0.000001 0.000008 -0.000005 - 6 H -0.780250 -3.256536 1.443264 0.000001 0.000008 0.000005 + 1 O -0.124498 2.881487 0.000000 0.000001 0.000002 0.000000 + 2 H 1.537726 3.587928 0.000000 0.000002 -0.000001 0.000000 + 3 H 0.112173 1.074813 0.000000 -0.000005 -0.000000 0.000000 + 4 O 0.111715 -2.636938 0.000000 0.000009 -0.000002 0.000000 + 5 H -0.780098 -3.265645 -1.443172 -0.000004 0.000001 -0.000001 + 6 H -0.780098 -3.265645 1.443172 -0.000004 0.000001 0.000001 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.48 | + | CPU | 0.01 | 0.65 | ---------------------------------------- - | WALL | 0.01 | 0.48 | + | WALL | 0.01 | 0.65 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 16 -152.86011320 -5.7D-09 0.00002 0.00001 0.00010 0.00023 52.5 - ok +@ 16 -152.86011345 -8.9D-10 0.00000 0.00000 0.00009 0.00018 62.4 + ok ok @@ -72304,19 +45855,19 @@ task dft energy Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95574 -0.00000 - 2 Stretch 1 3 0.96438 -0.00002 - 3 Stretch 3 4 1.95623 0.00000 - 4 Stretch 4 5 0.95742 0.00000 - 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.34106 -0.00000 - 7 Bend 2 1 3 105.58959 0.00000 - 8 Bend 3 4 5 110.22778 -0.00001 - 9 Bend 3 4 6 110.22778 -0.00001 - 10 Bend 5 4 6 105.82415 0.00000 - 11 Torsion 1 3 4 5 58.22725 -0.00000 - 12 Torsion 1 3 4 6 -58.22725 0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 + 1 Stretch 1 2 0.95575 0.00000 + 2 Stretch 1 3 0.96422 0.00000 + 3 Stretch 3 4 1.96417 0.00000 + 4 Stretch 4 5 0.95741 0.00000 + 5 Stretch 4 6 0.95741 0.00000 + 6 Bend 1 3 4 172.52978 0.00000 + 7 Bend 2 1 3 105.56223 -0.00000 + 8 Bend 3 4 5 110.33807 -0.00000 + 9 Bend 3 4 6 110.33807 -0.00000 + 10 Bend 5 4 6 105.81591 -0.00000 + 11 Torsion 1 3 4 5 58.28810 -0.00000 + 12 Torsion 1 3 4 6 -58.28810 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -72333,219 +45884,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -72558,12 +45896,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -73158,227 +46490,14 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - input line that generated warning: - input line that generated warning: - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 Summary of "ao basis" -> "ao basis" (spherical) - - ------------------------------------------------------------------------------ - - Tag Description Shells Functions and Types - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" ---------------- ------------------------------ ------ --------------------- - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" bqH aug-pc-2 9 23 4s3p2d - input line that generated warning: - input line that generated warning: bqO aug-pc-2 14 46 5s4p3d2f - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 O aug-pc-2 14 46 5s4p3d2f - - H aug-pc-2 9 23 4s3p2d @@ -73411,7 +46530,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -73424,7 +46543,7 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -73474,32 +46593,32 @@ task dft energy 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - Time after variat. SCF: 52.7 - Time prior to 1st pass: 52.7 + Time after variat. SCF: 62.6 + Time prior to 1st pass: 62.6 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133208450 - Stack Space remaining (MW): 142.64 142642052 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601131905 -1.89D+02 2.24D-06 1.02D-07 53.0 - d= 0,ls=0.0,diis 2 -152.8601132018 -1.13D-08 7.40D-07 3.76D-09 53.3 - d= 0,ls=0.0,diis 3 -152.8601132019 -1.08D-10 2.28D-07 3.80D-09 53.7 + d= 0,ls=0.0,diis 1 -152.8601134542 -1.89D+02 1.28D-06 1.67D-08 63.0 + d= 0,ls=0.0,diis 2 -152.8601134561 -1.91D-09 2.62D-07 7.31D-10 63.4 + d= 0,ls=0.0,diis 3 -152.8601134561 -9.95D-13 9.32D-08 9.40D-10 63.7 - Total DFT energy = -152.860113201942 - One electron energy = -282.661753829164 - Coulomb energy = 111.778462213477 - Exchange-Corr. energy = -18.599832269842 - Nuclear repulsion energy = 36.623010683586 + Total DFT energy = -152.860113456072 + One electron energy = -282.558796487292 + Coulomb energy = 111.726667298459 + Exchange-Corr. energy = -18.599605909386 + Nuclear repulsion energy = 36.571621642147 - Numeric. integr. density = 19.999999998608 + Numeric. integr. density = 19.999999999633 Total iterative time = 1.0s @@ -73516,15 +46635,15 @@ task dft energy center of mass -------------- - x = -0.00291807 y = 0.05457955 z = 0.00000000 + x = -0.00317354 y = 0.05628265 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.205939469979 -0.205921645664 0.000000000000 - -0.205921645664 8.271377931586 0.000000000000 - 0.000000000000 0.000000000000 282.080088647795 + 283.741207809004 -0.374133609226 0.000000000000 + -0.374133609226 8.267537052117 0.000000000000 + 0.000000000000 0.000000000000 283.612642044521 Line search: - step= 1.00 grad=-4.6D-09 hess=-3.4D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-8.4D-10 hess=-3.7D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -73542,12 +46661,12 @@ task dft energy No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06671862 1.51964106 0.00000000 - 2 H 1.0000 0.81165726 1.89631919 0.00000000 - 3 H 1.0000 0.06119679 0.56377787 0.00000000 - 4 O 8.0000 0.06027002 -1.39243287 0.00000000 - 5 H 1.0000 -0.41285059 -1.72334468 -0.76374186 - 6 H 1.0000 -0.41285059 -1.72334468 0.76374186 + 1 O 8.0000 -0.06588338 1.52479359 0.00000000 + 2 H 1.0000 0.81369625 1.89870028 0.00000000 + 3 H 1.0000 0.05943342 0.56875270 0.00000000 + 4 O 8.0000 0.05910986 -1.39541928 0.00000000 + 5 H 1.0000 -0.41282594 -1.72810571 -0.76369066 + 6 H 1.0000 -0.41282594 -1.72810571 0.76369066 Atomic Mass ----------- @@ -73556,13 +46675,13 @@ task dft energy H 1.007825 - Effective nuclear repulsion energy (a.u.) 36.6230106836 + Effective nuclear repulsion energy (a.u.) 36.5716216421 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0083827125 0.0587198399 0.0000000000 + -0.0126807431 0.0873734309 0.0000000000 Symmetry information -------------------- @@ -73588,218 +46707,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -73812,12 +46719,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -73828,13 +46729,6 @@ task dft energy angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -73842,11 +46736,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -73871,11 +46760,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -73943,13 +46827,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -74010,12 +46887,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -74424,168 +47295,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -74607,61 +47316,26 @@ task dft energy Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- bqH aug-pc-2 9 23 4s3p2d - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - bqO aug-pc-2 14 46 5s4p3d2f O aug-pc-2 14 46 5s4p3d2f H aug-pc-2 9 23 4s3p2d - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Symmetry analysis of basis -------------------------- a' 115 a" 69 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - The DFT is already converged - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - Total DFT energy = -152.860113201942 + Total DFT energy = -152.860113456072 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -74673,7 +47347,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -74681,12 +47354,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -74698,7 +47365,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -74707,10 +47373,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -74723,7 +47385,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -74748,7 +47409,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -74773,15 +47433,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -74793,23 +47444,12 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -74847,12 +47487,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -74883,24 +47517,11 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -74929,7 +47550,6 @@ task dft energy angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -74937,12 +47557,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -75099,12 +47713,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -75140,17 +47748,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -75201,12 +47798,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -75357,346 +47948,10 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" General Information - angular momentum value: 0 standard basis set name: "aug-pc-2" ------------------- - input line that generated warning: SCF calculation type: DFT - 242: 0.167180E+01 0.000000E+00 0.209400E+00 Wavefunction type: closed shell. - No. of atoms : 6 No. of electrons : 20 Alpha electrons : 10 @@ -75714,7 +47969,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -75727,7 +47982,7 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -75772,26 +48027,26 @@ task dft energy atom coordinates gradient x y z x y z - 1 O -0.126080 2.871705 0.000000 0.000003 -0.000019 0.000000 - 2 H 1.533810 3.583524 0.000000 -0.000002 -0.000000 0.000000 - 3 H 0.115645 1.065386 0.000000 -0.000000 0.000022 0.000000 - 4 O 0.113894 -2.631317 0.000000 -0.000002 -0.000019 0.000000 - 5 H -0.780174 -3.256649 -1.443263 0.000001 0.000008 -0.000005 - 6 H -0.780174 -3.256649 1.443263 0.000001 0.000008 0.000005 + 1 O -0.124502 2.881442 0.000000 0.000001 0.000002 0.000000 + 2 H 1.537663 3.588023 0.000000 0.000001 -0.000001 0.000000 + 3 H 0.112313 1.074787 0.000000 -0.000004 -0.000001 0.000000 + 4 O 0.111701 -2.636960 0.000000 0.000008 -0.000004 0.000000 + 5 H -0.780128 -3.265646 -1.443166 -0.000003 0.000002 0.000001 + 6 H -0.780128 -3.265646 1.443166 -0.000003 0.000002 -0.000001 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.48 | + | CPU | 0.01 | 0.65 | ---------------------------------------- - | WALL | 0.01 | 0.48 | + | WALL | 0.01 | 0.65 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 17 -152.86011320 -5.0D-09 0.00002 0.00001 0.00009 0.00022 55.0 - ok +@ 17 -152.86011346 -1.2D-09 0.00000 0.00000 0.00005 0.00014 65.3 + ok ok @@ -75802,18 +48057,18 @@ task dft energy Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95574 -0.00000 - 2 Stretch 1 3 0.96438 -0.00002 - 3 Stretch 3 4 1.95621 0.00000 - 4 Stretch 4 5 0.95742 0.00000 - 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.35071 -0.00000 - 7 Bend 2 1 3 105.58919 0.00000 - 8 Bend 3 4 5 110.23454 -0.00001 - 9 Bend 3 4 6 110.23454 -0.00001 - 10 Bend 5 4 6 105.82410 0.00000 - 11 Torsion 1 3 4 5 58.23124 -0.00000 - 12 Torsion 1 3 4 6 -58.23124 0.00000 + 1 Stretch 1 2 0.95575 0.00000 + 2 Stretch 1 3 0.96422 0.00000 + 3 Stretch 3 4 1.96417 0.00000 + 4 Stretch 4 5 0.95741 -0.00000 + 5 Stretch 4 6 0.95741 -0.00000 + 6 Bend 1 3 4 172.52287 0.00000 + 7 Bend 2 1 3 105.56251 -0.00000 + 8 Bend 3 4 5 110.33866 -0.00000 + 9 Bend 3 4 6 110.33866 -0.00000 + 10 Bend 5 4 6 105.81561 -0.00000 + 11 Torsion 1 3 4 5 58.28827 -0.00000 + 12 Torsion 1 3 4 6 -58.28827 0.00000 13 Torsion 2 1 3 4 180.00000 0.00000 no constraints, skipping 0.0000000000000000 @@ -75831,72 +48086,12 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -75909,12 +48104,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -75981,12 +48170,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -76209,7 +48392,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -76510,383 +48692,24 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - **** WARNING Zero Coefficient **** on atom " O" bqH aug-pc-2 9 23 4s3p2d bqO aug-pc-2 14 46 5s4p3d2f O aug-pc-2 14 46 5s4p3d2f H aug-pc-2 9 23 4s3p2d - angular momentum value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- a' 115 a" 69 - input line that generated warning: Caching 1-el integrals - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - General Information ------------------- @@ -76909,7 +48732,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -76922,7 +48745,7 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -76972,34 +48795,34 @@ task dft energy 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - Time after variat. SCF: 55.1 - Time prior to 1st pass: 55.1 + Time after variat. SCF: 65.5 + Time prior to 1st pass: 65.5 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133209154 - Stack Space remaining (MW): 142.64 142642052 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601131962 -1.89D+02 2.10D-06 9.02D-08 55.4 - d= 0,ls=0.0,diis 2 -152.8601132062 -1.00D-08 7.00D-07 3.35D-09 55.7 - d= 0,ls=0.0,diis 3 -152.8601132063 -9.41D-11 2.16D-07 3.41D-09 56.0 + d= 0,ls=0.0,diis 1 -152.8601134514 -1.89D+02 1.50D-06 5.05D-08 65.9 + d= 0,ls=0.0,diis 2 -152.8601134567 -5.34D-09 6.07D-07 2.77D-09 66.2 + d= 0,ls=0.0,diis 3 -152.8601134567 -8.92D-12 2.05D-07 3.29D-09 66.5 - Total DFT energy = -152.860113206343 - One electron energy = -282.661655403808 - Coulomb energy = 111.778419199881 - Exchange-Corr. energy = -18.599831980305 - Nuclear repulsion energy = 36.622954977889 + Total DFT energy = -152.860113456745 + One electron energy = -282.558686193931 + Coulomb energy = 111.726633383628 + Exchange-Corr. energy = -18.599606996702 + Nuclear repulsion energy = 36.571546350260 - Numeric. integr. density = 19.999999998606 + Numeric. integr. density = 19.999999999632 - Total iterative time = 0.9s + Total iterative time = 1.0s @@ -77014,15 +48837,15 @@ task dft energy center of mass -------------- - x = -0.00294253 y = 0.05467500 z = 0.00000000 + x = -0.00319820 y = 0.05635287 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.207797961822 -0.210251058906 0.000000000000 - -0.210251058906 8.271064795686 0.000000000000 - 0.000000000000 0.000000000000 282.081641521688 + 283.743327443957 -0.378440055899 0.000000000000 + -0.378440055899 8.267253627541 0.000000000000 + 0.000000000000 0.000000000000 283.614391274934 Line search: - step= 1.00 grad=-4.1D-09 hess=-2.5D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-8.8D-10 hess= 2.0D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -77040,12 +48863,12 @@ task dft energy No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06670621 1.51970317 0.00000000 - 2 H 1.0000 0.81171895 1.89626685 0.00000000 - 3 H 1.0000 0.06109086 0.56382299 0.00000000 - 4 O 8.0000 0.06022650 -1.39237357 0.00000000 - 5 H 1.0000 -0.41281292 -1.72340178 -0.76374152 - 6 H 1.0000 -0.41281292 -1.72340178 0.76374152 + 1 O 8.0000 -0.06587208 1.52484013 0.00000000 + 2 H 1.0000 0.81373779 1.89867562 0.00000000 + 3 H 1.0000 0.05936818 0.56878936 0.00000000 + 4 O 8.0000 0.05906719 -1.39537651 0.00000000 + 5 H 1.0000 -0.41279840 -1.72815636 -0.76369462 + 6 H 1.0000 -0.41279840 -1.72815636 0.76369462 Atomic Mass ----------- @@ -77054,13 +48877,13 @@ task dft energy H 1.007825 - Effective nuclear repulsion energy (a.u.) 36.6229549779 + Effective nuclear repulsion energy (a.u.) 36.5715463503 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0087942232 0.0603258502 0.0000000000 + -0.0130957526 0.0885548304 0.0000000000 Symmetry information -------------------- @@ -77086,204 +48909,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -77314,12 +48939,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -77329,8 +48948,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -77344,12 +48961,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -77452,12 +49063,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -77571,28 +49176,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -77620,7 +49203,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -77849,151 +49431,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -78083,237 +49520,23 @@ task dft energy ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - bqH aug-pc-2 9 23 4s3p2d bqO aug-pc-2 14 46 5s4p3d2f - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" O aug-pc-2 14 46 5s4p3d2f H aug-pc-2 9 23 4s3p2d - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- a' 115 a" 69 - input line that generated warning: - input line that generated warning: The DFT is already converged - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - Total DFT energy = -152.860113206343 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + Total DFT energy = -152.860113456745 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -78333,24 +49556,12 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -78363,12 +49574,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -78387,7 +49592,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -78460,12 +49664,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -78492,9 +49690,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -78663,15 +49858,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -78748,7 +49934,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -78821,43 +50006,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -78996,101 +50144,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -79107,97 +50160,23 @@ task dft energy Beta electrons : 10 Charge : 0 Spin multiplicity: 1 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 184 number of shells: 64 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 Grid Information - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" ---------------- Grid used for XC integration: xfine Radial quadrature: Mura-Knowles @@ -79205,9 +50184,7 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -79217,8 +50194,6 @@ task dft energy Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - input line that generated warning: - input line that generated warning: HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -79228,8 +50203,6 @@ task dft energy dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 Screening Tolerance Information ------------------------------- @@ -79239,8 +50212,6 @@ task dft energy XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - NWChem DFT Gradient Module @@ -79248,21 +50219,9 @@ task dft energy - - charge = 0.00 wavefunction = closed shell - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Using symmetry @@ -79270,26 +50229,26 @@ task dft energy atom coordinates gradient x y z x y z - 1 O -0.126056 2.871823 0.000000 0.000003 -0.000018 0.000000 - 2 H 1.533926 3.583425 0.000000 -0.000002 -0.000000 0.000000 - 3 H 0.115445 1.065471 0.000000 -0.000000 0.000021 0.000000 - 4 O 0.113812 -2.631205 0.000000 -0.000001 -0.000018 0.000000 - 5 H -0.780103 -3.256757 -1.443262 0.000000 0.000008 -0.000004 - 6 H -0.780103 -3.256757 1.443262 0.000000 0.000008 0.000004 + 1 O -0.124480 2.881530 0.000000 0.000001 0.000001 0.000000 + 2 H 1.537741 3.587977 0.000000 0.000002 -0.000001 0.000000 + 3 H 0.112190 1.074856 0.000000 -0.000004 -0.000000 0.000000 + 4 O 0.111621 -2.636879 0.000000 0.000008 -0.000002 0.000000 + 5 H -0.780076 -3.265742 -1.443174 -0.000003 0.000001 -0.000000 + 6 H -0.780076 -3.265742 1.443174 -0.000003 0.000001 0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.48 | + | CPU | 0.01 | 0.66 | ---------------------------------------- - | WALL | 0.01 | 0.48 | + | WALL | 0.01 | 0.66 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 18 -152.86011321 -4.4D-09 0.00002 0.00001 0.00009 0.00020 57.3 - ok +@ 18 -152.86011346 -6.7D-10 0.00000 0.00000 0.00006 0.00012 68.2 + ok ok @@ -79300,18 +50259,18 @@ task dft energy Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95574 -0.00000 - 2 Stretch 1 3 0.96439 -0.00002 - 3 Stretch 3 4 1.95620 0.00000 - 4 Stretch 4 5 0.95742 0.00000 - 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.35964 -0.00000 - 7 Bend 2 1 3 105.58883 0.00000 - 8 Bend 3 4 5 110.24100 -0.00001 - 9 Bend 3 4 6 110.24100 -0.00001 - 10 Bend 5 4 6 105.82405 0.00000 - 11 Torsion 1 3 4 5 58.23506 -0.00000 - 12 Torsion 1 3 4 6 -58.23506 0.00000 + 1 Stretch 1 2 0.95575 0.00000 + 2 Stretch 1 3 0.96422 0.00000 + 3 Stretch 3 4 1.96417 0.00000 + 4 Stretch 4 5 0.95741 0.00000 + 5 Stretch 4 6 0.95741 0.00000 + 6 Bend 1 3 4 172.52811 0.00000 + 7 Bend 2 1 3 105.56246 -0.00000 + 8 Bend 3 4 5 110.34425 -0.00000 + 9 Bend 3 4 6 110.34425 -0.00000 + 10 Bend 5 4 6 105.81624 -0.00000 + 11 Torsion 1 3 4 5 58.29201 -0.00000 + 12 Torsion 1 3 4 6 -58.29201 0.00000 13 Torsion 2 1 3 4 180.00000 -0.00000 no constraints, skipping 0.0000000000000000 @@ -79329,290 +50288,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -79661,24 +50336,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -79709,7 +50366,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -79800,12 +50456,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -79848,24 +50498,12 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -79878,24 +50516,12 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -79974,12 +50600,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -79992,12 +50612,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -80022,12 +50636,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -80076,12 +50684,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -80094,12 +50696,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -80124,12 +50720,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -80154,12 +50744,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -80196,12 +50780,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -80214,12 +50792,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -80232,12 +50804,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -80286,12 +50852,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -80309,7 +50869,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -80334,39 +50893,7 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - input line that generated warning: - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - - - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - input line that generated warning: - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -80407,7 +50934,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -80420,7 +50947,7 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -80470,34 +50997,33 @@ task dft energy 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - Time after variat. SCF: 57.5 - Time prior to 1st pass: 57.5 + Time after variat. SCF: 68.4 + Time prior to 1st pass: 68.4 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133209154 - Stack Space remaining (MW): 142.64 142642052 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132015 -1.89D+02 1.97D-06 7.99D-08 57.8 - d= 0,ls=0.0,diis 2 -152.8601132104 -8.88D-09 6.63D-07 3.00D-09 58.1 - d= 0,ls=0.0,diis 3 -152.8601132105 -8.34D-11 2.05D-07 3.05D-09 58.4 + d= 0,ls=0.0,diis 1 -152.8601134567 -1.89D+02 8.87D-07 7.32D-09 68.8 + d= 0,ls=0.0,diis 2 -152.8601134575 -8.71D-10 1.63D-07 2.88D-10 69.1 - Total DFT energy = -152.860113210466 - One electron energy = -282.661562513359 - Coulomb energy = 111.778378746464 - Exchange-Corr. energy = -18.599831703780 - Nuclear repulsion energy = 36.622902260208 + Total DFT energy = -152.860113457537 + One electron energy = -282.558709484731 + Coulomb energy = 111.726609887305 + Exchange-Corr. energy = -18.599600394639 + Nuclear repulsion energy = 36.571586534529 - Numeric. integr. density = 19.999999998617 + Numeric. integr. density = 19.999999999645 - Total iterative time = 1.0s + Total iterative time = 0.7s @@ -80512,15 +51038,15 @@ task dft energy center of mass -------------- - x = -0.00296613 y = 0.05476498 z = 0.00000000 + x = -0.00320585 y = 0.05633824 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.209554621469 -0.214413529876 0.000000000000 - -0.214413529876 8.270762304688 0.000000000000 - 0.000000000000 0.000000000000 282.083102311110 + 283.742361619877 -0.379424332425 0.000000000000 + -0.379424332425 8.267120796938 0.000000000000 + 0.000000000000 0.000000000000 283.613334520455 Line search: - step= 1.00 grad=-3.7D-09 hess=-4.1D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-5.8D-10 hess=-2.1D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -80538,12 +51064,12 @@ task dft energy No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06669440 1.51976163 0.00000000 - 2 H 1.0000 0.81177659 1.89621882 0.00000000 - 3 H 1.0000 0.06099250 0.56386565 0.00000000 - 4 O 8.0000 0.06018468 -1.39231759 0.00000000 - 5 H 1.0000 -0.41277755 -1.72345631 -0.76374122 - 6 H 1.0000 -0.41277755 -1.72345631 0.76374122 + 1 O 8.0000 -0.06587229 1.52482644 0.00000000 + 2 H 1.0000 0.81371624 1.89871178 0.00000000 + 3 H 1.0000 0.05941868 0.56878236 0.00000000 + 4 O 8.0000 0.05905767 -1.39538143 0.00000000 + 5 H 1.0000 -0.41280802 -1.72816164 -0.76369271 + 6 H 1.0000 -0.41280802 -1.72816164 0.76369271 Atomic Mass ----------- @@ -80552,13 +51078,13 @@ task dft energy H 1.007825 - Effective nuclear repulsion energy (a.u.) 36.6229022602 + Effective nuclear repulsion energy (a.u.) 36.5715865345 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0091912071 0.0618396616 0.0000000000 + -0.0132243767 0.0883086287 0.0000000000 Symmetry information -------------------- @@ -80582,273 +51108,6 @@ task dft energy angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -80868,12 +51127,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -80885,11 +51138,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -80898,12 +51146,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -81066,7 +51308,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -81097,12 +51338,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -81157,24 +51392,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -81199,12 +51416,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -81241,12 +51452,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -81271,12 +51476,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -81313,23 +51512,12 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -81348,12 +51536,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -81372,12 +51554,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -81390,12 +51566,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -81408,12 +51578,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -81438,12 +51602,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -81456,12 +51614,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -81474,25 +51626,12 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -81517,12 +51656,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -81564,13 +51697,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -81589,30 +51715,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: Summary of "ao basis" -> "ao basis" (spherical) @@ -81620,37 +51722,11 @@ task dft energy Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- bqH aug-pc-2 9 23 4s3p2d - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 bqO aug-pc-2 14 46 5s4p3d2f O aug-pc-2 14 46 5s4p3d2f H aug-pc-2 9 23 4s3p2d - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Symmetry analysis of basis -------------------------- @@ -81658,35 +51734,9 @@ task dft energy a" 69 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" The DFT is already converged - Total DFT energy = -152.860113210466 + Total DFT energy = -152.860113457537 **** WARNING Zero Coefficient **** on atom " O" @@ -81695,208 +51745,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -81906,31 +51754,12 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -81952,24 +51781,12 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -81991,8 +51808,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -82018,12 +51833,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -82053,16 +51862,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -82096,24 +51895,12 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -82134,9 +51921,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -82222,12 +52006,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -82240,12 +52018,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -82270,12 +52042,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -82294,49 +52060,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -82354,15 +52077,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -82391,12 +52105,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -82433,12 +52141,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -82451,12 +52153,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -82601,12 +52297,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -82630,7 +52320,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -82639,11 +52328,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -82656,41 +52340,19 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: General Information - 242: 0.167180E+01 0.000000E+00 0.209400E+00 ------------------- - SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 6 @@ -82710,7 +52372,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -82723,7 +52385,7 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -82768,26 +52430,26 @@ task dft energy atom coordinates gradient x y z x y z - 1 O -0.126034 2.871933 0.000000 0.000003 -0.000017 0.000000 - 2 H 1.534035 3.583334 0.000000 -0.000002 -0.000000 0.000000 - 3 H 0.115259 1.065552 0.000000 -0.000001 0.000019 0.000000 - 4 O 0.113733 -2.631099 0.000000 -0.000001 -0.000017 0.000000 - 5 H -0.780036 -3.256860 -1.443262 0.000000 0.000007 -0.000004 - 6 H -0.780036 -3.256860 1.443262 0.000000 0.000007 0.000004 + 1 O -0.124481 2.881504 0.000000 0.000001 0.000001 0.000000 + 2 H 1.537701 3.588045 0.000000 0.000001 -0.000001 0.000000 + 3 H 0.112285 1.074843 0.000000 -0.000003 0.000001 0.000000 + 4 O 0.111603 -2.636889 0.000000 0.000007 -0.000002 0.000000 + 5 H -0.780094 -3.265752 -1.443170 -0.000003 0.000001 0.000001 + 6 H -0.780094 -3.265752 1.443170 -0.000003 0.000001 -0.000001 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.48 | + | CPU | 0.01 | 0.65 | ---------------------------------------- - | WALL | 0.01 | 0.48 | + | WALL | 0.01 | 0.65 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 19 -152.86011321 -4.1D-09 0.00002 0.00001 0.00008 0.00019 59.8 - ok +@ 19 -152.86011346 -7.9D-10 0.00000 0.00000 0.00003 0.00010 70.8 + ok ok ok @@ -82798,18 +52460,18 @@ task dft energy Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95574 -0.00000 - 2 Stretch 1 3 0.96439 -0.00002 - 3 Stretch 3 4 1.95618 0.00000 - 4 Stretch 4 5 0.95742 0.00000 - 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.36791 -0.00000 - 7 Bend 2 1 3 105.58849 0.00000 - 8 Bend 3 4 5 110.24718 -0.00001 - 9 Bend 3 4 6 110.24718 -0.00001 - 10 Bend 5 4 6 105.82402 0.00000 - 11 Torsion 1 3 4 5 58.23872 -0.00000 - 12 Torsion 1 3 4 6 -58.23872 0.00000 + 1 Stretch 1 2 0.95575 -0.00000 + 2 Stretch 1 3 0.96422 -0.00000 + 3 Stretch 3 4 1.96416 0.00000 + 4 Stretch 4 5 0.95741 0.00000 + 5 Stretch 4 6 0.95741 0.00000 + 6 Bend 1 3 4 172.52332 0.00000 + 7 Bend 2 1 3 105.56267 -0.00000 + 8 Bend 3 4 5 110.34522 -0.00000 + 9 Bend 3 4 6 110.34522 -0.00000 + 10 Bend 5 4 6 105.81607 -0.00000 + 11 Torsion 1 3 4 5 58.29249 -0.00000 + 12 Torsion 1 3 4 6 -58.29249 0.00000 13 Torsion 2 1 3 4 180.00000 0.00000 no constraints, skipping 0.0000000000000000 @@ -82827,217 +52489,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -83080,72 +52531,12 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -83158,12 +52549,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -83203,8 +52588,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -83278,12 +52661,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -83422,12 +52799,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -83457,28 +52828,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -83614,7 +52963,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -83747,143 +53095,25 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - Summary of "ao basis" -> "ao basis" (spherical) - angular momentum value: 0 standard basis set name: "aug-pc-2" ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- bqH aug-pc-2 9 23 4s3p2d - input line that generated warning: bqO aug-pc-2 14 46 5s4p3d2f O aug-pc-2 14 46 5s4p3d2f H aug-pc-2 9 23 4s3p2d - 235: 0.147820E+05 0.535190E-03 0.000000E+00 Symmetry analysis of basis -------------------------- a' 115 a" 69 - Caching 1-el integrals - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -83905,7 +53135,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -83918,7 +53148,7 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -83968,32 +53198,32 @@ task dft energy 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - Time after variat. SCF: 59.9 - Time prior to 1st pass: 59.9 + Time after variat. SCF: 71.0 + Time prior to 1st pass: 71.0 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133208450 - Stack Space remaining (MW): 142.64 142642052 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132061 -1.89D+02 1.84D-06 7.10D-08 60.2 - d= 0,ls=0.0,diis 2 -152.8601132140 -7.89D-09 6.27D-07 2.68D-09 60.6 - d= 0,ls=0.0,diis 3 -152.8601132141 -7.26D-11 1.94D-07 2.74D-09 60.9 + d= 0,ls=0.0,diis 1 -152.8601134568 -1.89D+02 6.78D-07 1.16D-08 71.3 + d= 0,ls=0.0,diis 2 -152.8601134581 -1.24D-09 2.58D-07 6.04D-10 71.6 + d= 0,ls=0.0,diis 3 -152.8601134581 -7.11D-12 1.00D-07 6.59D-10 72.0 - Total DFT energy = -152.860113214104 - One electron energy = -282.661474815429 - Coulomb energy = 111.778340677608 - Exchange-Corr. energy = -18.599831439427 - Nuclear repulsion energy = 36.622852363143 + Total DFT energy = -152.860113458100 + One electron energy = -282.558796353693 + Coulomb energy = 111.726715352928 + Exchange-Corr. energy = -18.599611702474 + Nuclear repulsion energy = 36.571579245138 - Numeric. integr. density = 19.999999998595 + Numeric. integr. density = 19.999999999642 Total iterative time = 1.0s @@ -84010,15 +53240,15 @@ task dft energy center of mass -------------- - x = -0.00298887 y = 0.05484984 z = 0.00000000 + x = -0.00322176 y = 0.05637086 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.211215620107 -0.218412975771 0.000000000000 - -0.218412975771 8.270470385079 0.000000000000 - 0.000000000000 0.000000000000 282.084477232013 + 283.742313973053 -0.382017965654 0.000000000000 + -0.382017965654 8.266931981238 0.000000000000 + 0.000000000000 0.000000000000 283.613050890285 Line search: - step= 1.00 grad=-3.3D-09 hess=-3.1D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-5.1D-10 hess=-5.8D-11 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -84036,12 +53266,12 @@ task dft energy No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06668317 1.51981667 0.00000000 - 2 H 1.0000 0.81183050 1.89617469 0.00000000 - 3 H 1.0000 0.06090108 0.56390599 0.00000000 - 4 O 8.0000 0.06014452 -1.39226471 0.00000000 - 5 H 1.0000 -0.41274433 -1.72350838 -0.76374096 - 6 H 1.0000 -0.41274433 -1.72350838 0.76374096 + 1 O 8.0000 -0.06586661 1.52484443 0.00000000 + 2 H 1.0000 0.81373157 1.89870916 0.00000000 + 3 H 1.0000 0.05939915 0.56879601 0.00000000 + 4 O 8.0000 0.05903176 -1.39535793 0.00000000 + 5 H 1.0000 -0.41279579 -1.72818790 -0.76369486 + 6 H 1.0000 -0.41279579 -1.72818790 0.76369486 Atomic Mass ----------- @@ -84050,13 +53280,13 @@ task dft energy H 1.007825 - Effective nuclear repulsion energy (a.u.) 36.6228523631 + Effective nuclear repulsion energy (a.u.) 36.5715792451 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0095738462 0.0632673048 0.0000000000 + -0.0134921621 0.0888574640 0.0000000000 Symmetry information -------------------- @@ -84085,13 +53315,13 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -84337,13 +53567,13 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -84412,7 +53642,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -84422,31 +53651,31 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -84476,7 +53705,7 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -84557,7 +53786,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -84591,25 +53819,25 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -84660,12 +53888,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -84750,6 +53972,12 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -84975,13 +54203,13 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -85035,13 +54263,13 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -85098,834 +54326,29 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- bqH aug-pc-2 9 23 4s3p2d - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" bqO aug-pc-2 14 46 5s4p3d2f O aug-pc-2 14 46 5s4p3d2f H aug-pc-2 9 23 4s3p2d - input line that generated warning: - input line that generated warning: Symmetry analysis of basis -------------------------- a' 115 a" 69 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - The DFT is already converged - Total DFT energy = -152.860113214104 + Total DFT energy = -152.860113458100 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 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235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 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235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -85956,12 +54379,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -85971,8 +54388,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -86010,30 +54425,13 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -86058,7 +54456,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -86083,7 +54480,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -86108,7 +54504,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -86133,7 +54528,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -86141,12 +54535,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -86159,38 +54547,16 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - input line that generated warning: input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" General Information - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" ------------------- - input line that generated warning: - input line that generated warning: SCF calculation type: DFT - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 Wavefunction type: closed shell. - - No. of atoms : 6 No. of electrons : 20 Alpha electrons : 10 @@ -86208,7 +54574,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -86221,7 +54587,7 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -86266,55993 +54632,25 @@ task dft energy atom coordinates gradient x y z x y z - 1 O -0.126013 2.872037 0.000000 0.000003 -0.000016 0.000000 - 2 H 1.534137 3.583251 0.000000 -0.000002 -0.000000 0.000000 - 3 H 0.115086 1.065628 0.000000 -0.000001 0.000018 0.000000 - 4 O 0.113657 -2.630999 0.000000 -0.000001 -0.000016 0.000000 - 5 H -0.779974 -3.256959 -1.443261 0.000000 0.000007 -0.000004 - 6 H -0.779974 -3.256959 1.443261 0.000000 0.000007 0.000004 + 1 O -0.124470 2.881538 0.000000 0.000000 0.000002 0.000000 + 2 H 1.537730 3.588040 0.000000 0.000002 -0.000000 0.000000 + 3 H 0.112248 1.074869 0.000000 -0.000003 -0.000002 0.000000 + 4 O 0.111554 -2.636844 0.000000 0.000006 -0.000002 0.000000 + 5 H -0.780071 -3.265802 -1.443174 -0.000003 0.000001 0.000000 + 6 H -0.780071 -3.265802 1.443174 -0.000003 0.000001 -0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.48 | + | CPU | 0.01 | 0.65 | ---------------------------------------- - | WALL | 0.01 | 0.48 | + | WALL | 0.01 | 0.65 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 20 -152.86011321 -3.6D-09 0.00002 0.00001 0.00008 0.00017 62.2 - ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95574 -0.00000 - 2 Stretch 1 3 0.96439 -0.00002 - 3 Stretch 3 4 1.95617 0.00000 - 4 Stretch 4 5 0.95742 0.00000 - 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.37557 -0.00000 - 7 Bend 2 1 3 105.58817 0.00000 - 8 Bend 3 4 5 110.25308 -0.00001 - 9 Bend 3 4 6 110.25308 -0.00001 - 10 Bend 5 4 6 105.82399 0.00000 - 11 Torsion 1 3 4 5 58.24222 -0.00000 - 12 Torsion 1 3 4 6 -58.24222 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - input line that generated warning: - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - input line that generated warning: - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 62.3 - Time prior to 1st pass: 62.3 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133208450 - Stack Space remaining (MW): 142.64 142642052 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132103 -1.89D+02 1.73D-06 6.31D-08 62.6 - d= 0,ls=0.0,diis 2 -152.8601132173 -7.00D-09 5.94D-07 2.40D-09 63.0 - d= 0,ls=0.0,diis 3 -152.8601132174 -6.39D-11 1.84D-07 2.46D-09 63.3 - - - Total DFT energy = -152.860113217373 - One electron energy = -282.661391973474 - Coulomb energy = 111.778304830062 - Exchange-Corr. energy = -18.599831186892 - Nuclear repulsion energy = 36.622805112931 - - Numeric. integr. density = 19.999999998585 - - Total iterative time = 1.0s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00301077 y = 0.05492990 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 282.212786875789 -0.222253559833 0.000000000000 - -0.222253559833 8.270188934210 0.000000000000 - 0.000000000000 0.000000000000 282.085772173395 - Line search: - step= 1.00 grad=-3.0D-09 hess=-2.9D-10 energy= -152.860113 mode=accept - new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 21 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06667248 1.51986853 0.00000000 - 2 H 1.0000 0.81188094 1.89613411 0.00000000 - 3 H 1.0000 0.06081604 0.56394416 0.00000000 - 4 O 8.0000 0.06010598 -1.39221474 0.00000000 - 5 H 1.0000 -0.41271310 -1.72355809 -0.76374072 - 6 H 1.0000 -0.41271310 -1.72355809 0.76374072 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.6228051129 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0099423564 0.0646143595 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - input line that generated warning: - input line that generated warning: - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - The DFT is already converged - - - - Total DFT energy = -152.860113217373 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - input line that generated warning: - input line that generated warning: - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.125993 2.872135 0.000000 0.000003 -0.000015 0.000000 - 2 H 1.534233 3.583174 0.000000 -0.000001 -0.000000 0.000000 - 3 H 0.114926 1.065700 0.000000 -0.000001 0.000017 0.000000 - 4 O 0.113584 -2.630904 0.000000 -0.000001 -0.000016 0.000000 - 5 H -0.779915 -3.257053 -1.443261 0.000000 0.000007 -0.000004 - 6 H -0.779915 -3.257053 1.443261 0.000000 0.000007 0.000004 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.48 | - ---------------------------------------- - | WALL | 0.01 | 0.48 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 21 -152.86011322 -3.3D-09 0.00001 0.00000 0.00007 0.00016 64.6 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95574 -0.00000 - 2 Stretch 1 3 0.96439 -0.00001 - 3 Stretch 3 4 1.95616 0.00000 - 4 Stretch 4 5 0.95742 0.00000 - 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.38268 -0.00000 - 7 Bend 2 1 3 105.58789 0.00000 - 8 Bend 3 4 5 110.25873 -0.00001 - 9 Bend 3 4 6 110.25873 -0.00001 - 10 Bend 5 4 6 105.82397 0.00000 - 11 Torsion 1 3 4 5 58.24557 -0.00000 - 12 Torsion 1 3 4 6 -58.24557 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" - Caching 1-el integrals - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 64.8 - Time prior to 1st pass: 64.8 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133209154 - Stack Space remaining (MW): 142.64 142642052 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132141 -1.89D+02 1.63D-06 5.61D-08 65.1 - d= 0,ls=0.0,diis 2 -152.8601132203 -6.19D-09 5.63D-07 2.15D-09 65.4 - d= 0,ls=0.0,diis 3 -152.8601132203 -5.71D-11 1.75D-07 2.21D-09 65.7 - - - Total DFT energy = -152.860113220341 - One electron energy = -282.661313684364 - Coulomb energy = 111.778271053502 - Exchange-Corr. energy = -18.599830945697 - Nuclear repulsion energy = 36.622760356218 - - Numeric. integr. density = 19.999999998601 - - Total iterative time = 1.0s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00303185 y = 0.05500549 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 282.214273841361 -0.225939626654 0.000000000000 - -0.225939626654 8.269917804406 0.000000000000 - 0.000000000000 0.000000000000 282.086992524873 - Line search: - step= 1.00 grad=-2.7D-09 hess=-2.9D-10 energy= -152.860113 mode=accept - new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 22 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06666232 1.51991742 0.00000000 - 2 H 1.0000 0.81192818 1.89609676 0.00000000 - 3 H 1.0000 0.06073686 0.56398027 0.00000000 - 4 O 8.0000 0.06006900 -1.39216749 0.00000000 - 5 H 1.0000 -0.41268373 -1.72360554 -0.76374052 - 6 H 1.0000 -0.41268373 -1.72360554 0.76374052 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.6227603562 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0102969968 0.0658859837 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - input line that generated warning: - input line that generated warning: - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - - - Symmetry analysis of basis - - - -------------------------- - - a' 115 - a" 69 - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - - The DFT is already converged - - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - Total DFT energy = -152.860113220341 - - input line that generated warning: - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - input line that generated warning: - input line that generated warning: - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - input line that generated warning: - input line that generated warning: - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - General Information - - - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.125974 2.872227 0.000000 0.000003 -0.000014 0.000000 - 2 H 1.534322 3.583103 0.000000 -0.000001 -0.000000 0.000000 - 3 H 0.114776 1.065768 0.000000 -0.000001 0.000016 0.000000 - 4 O 0.113514 -2.630815 0.000000 -0.000000 -0.000015 0.000000 - 5 H -0.779859 -3.257142 -1.443260 -0.000000 0.000006 -0.000003 - 6 H -0.779859 -3.257142 1.443260 -0.000000 0.000006 0.000003 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.48 | - ---------------------------------------- - | WALL | 0.01 | 0.48 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 22 -152.86011322 -3.0D-09 0.00001 0.00000 0.00007 0.00015 67.1 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95574 -0.00000 - 2 Stretch 1 3 0.96439 -0.00001 - 3 Stretch 3 4 1.95615 0.00000 - 4 Stretch 4 5 0.95742 0.00000 - 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.38928 -0.00000 - 7 Bend 2 1 3 105.58762 0.00000 - 8 Bend 3 4 5 110.26412 -0.00000 - 9 Bend 3 4 6 110.26412 -0.00000 - 10 Bend 5 4 6 105.82395 0.00000 - 11 Torsion 1 3 4 5 58.24878 -0.00000 - 12 Torsion 1 3 4 6 -58.24878 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - input line that generated warning: - input line that generated warning: - Caching 1-el integrals - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 67.2 - Time prior to 1st pass: 67.2 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133208450 - Stack Space remaining (MW): 142.64 142642052 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132174 -1.89D+02 1.53D-06 5.00D-08 67.5 - d= 0,ls=0.0,diis 2 -152.8601132229 -5.53D-09 5.34D-07 1.92D-09 67.9 - d= 0,ls=0.0,diis 3 -152.8601132230 -5.00D-11 1.66D-07 1.98D-09 68.2 - - - Total DFT energy = -152.860113222989 - One electron energy = -282.661239666619 - Coulomb energy = 111.778239211754 - Exchange-Corr. energy = -18.599830715369 - Nuclear repulsion energy = 36.622717947245 - - Numeric. integr. density = 19.999999998603 - - Total iterative time = 1.0s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00305212 y = 0.05507687 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 282.215681522310 -0.229475639849 0.000000000000 - -0.229475639849 8.269656823846 0.000000000000 - 0.000000000000 0.000000000000 282.088143183651 - Line search: - step= 1.00 grad=-2.4D-09 hess=-2.4D-10 energy= -152.860113 mode=accept - new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 23 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06665264 1.51996353 0.00000000 - 2 H 1.0000 0.81197246 1.89606235 0.00000000 - 3 H 1.0000 0.06066309 0.56401447 0.00000000 - 4 O 8.0000 0.06003354 -1.39212281 0.00000000 - 5 H 1.0000 -0.41265609 -1.72365083 -0.76374034 - 6 H 1.0000 -0.41265609 -1.72365083 0.76374034 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.6227179472 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0106380546 0.0670869540 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - input line that generated warning: - input line that generated warning: - H aug-pc-2 9 23 4s3p2d - - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - - - - The DFT is already converged - - Total DFT energy = -152.860113222989 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - input line that generated warning: - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - 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- **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - input line that generated warning: - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - General Information - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - ------------------- - input line that generated warning: - input line that generated warning: - SCF calculation type: DFT - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Wavefunction type: closed shell. - - - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.125955 2.872315 0.000000 0.000003 -0.000013 0.000000 - 2 H 1.534405 3.583038 0.000000 -0.000001 -0.000000 0.000000 - 3 H 0.114637 1.065833 0.000000 -0.000001 0.000015 0.000000 - 4 O 0.113447 -2.630731 0.000000 -0.000000 -0.000014 0.000000 - 5 H -0.779807 -3.257228 -1.443260 -0.000000 0.000006 -0.000003 - 6 H -0.779807 -3.257228 1.443260 -0.000000 0.000006 0.000003 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.48 | - ---------------------------------------- - | WALL | 0.01 | 0.48 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 23 -152.86011322 -2.6D-09 0.00001 0.00000 0.00006 0.00014 69.5 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95574 -0.00000 - 2 Stretch 1 3 0.96439 -0.00001 - 3 Stretch 3 4 1.95614 0.00000 - 4 Stretch 4 5 0.95742 0.00000 - 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.39541 -0.00000 - 7 Bend 2 1 3 105.58738 0.00000 - 8 Bend 3 4 5 110.26927 -0.00000 - 9 Bend 3 4 6 110.26927 -0.00000 - 10 Bend 5 4 6 105.82394 0.00000 - 11 Torsion 1 3 4 5 58.25184 -0.00000 - 12 Torsion 1 3 4 6 -58.25184 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - input line that generated warning: - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - - - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - input line that generated warning: - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 69.7 - Time prior to 1st pass: 69.7 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133208450 - Stack Space remaining (MW): 142.64 142642052 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132204 -1.89D+02 1.44D-06 4.46D-08 70.0 - d= 0,ls=0.0,diis 2 -152.8601132253 -4.93D-09 5.06D-07 1.73D-09 70.4 - d= 0,ls=0.0,diis 3 -152.8601132254 -4.37D-11 1.58D-07 1.78D-09 70.7 - - - Total DFT energy = -152.860113225360 - One electron energy = -282.661169657709 - Coulomb energy = 111.778209176927 - Exchange-Corr. energy = -18.599830495507 - Nuclear repulsion energy = 36.622677750929 - - Numeric. integr. density = 19.999999998588 - - Total iterative time = 1.0s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00307161 y = 0.05514431 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 282.217014657907 -0.232866173007 0.000000000000 - -0.232866173007 8.269405790856 0.000000000000 - 0.000000000000 0.000000000000 282.089228751329 - Line search: - step= 1.00 grad=-2.2D-09 hess=-2.0D-10 energy= -152.860113 mode=accept - new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 24 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06664344 1.52000704 0.00000000 - 2 H 1.0000 0.81201400 1.89603063 0.00000000 - 3 H 1.0000 0.06059428 0.56404685 0.00000000 - 4 O 8.0000 0.05999956 -1.39208054 0.00000000 - 5 H 1.0000 -0.41263006 -1.72369405 -0.76374018 - 6 H 1.0000 -0.41263006 -1.72369405 0.76374018 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.6226777509 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0109658428 0.0682216986 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - 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input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - Summary of "ao basis" -> "ao basis" (spherical) - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - ------------------------------------------------------------------------------ - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Tag Description Shells Functions and Types - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - ---------------- ------------------------------ ------ --------------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - bqH aug-pc-2 9 23 4s3p2d - **** WARNING Zero Coefficient **** on atom " O" - - bqO aug-pc-2 14 46 5s4p3d2f - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - O aug-pc-2 14 46 5s4p3d2f - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - H aug-pc-2 9 23 4s3p2d - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Symmetry analysis of basis - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - -------------------------- - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - a' 115 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - a" 69 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - The DFT is already converged - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Total DFT energy = -152.860113225360 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.125938 2.872397 0.000000 0.000003 -0.000012 0.000000 - 2 H 1.534484 3.582978 0.000000 -0.000001 -0.000000 0.000000 - 3 H 0.114507 1.065894 0.000000 -0.000001 0.000014 0.000000 - 4 O 0.113383 -2.630651 0.000000 -0.000000 -0.000013 0.000000 - 5 H -0.779758 -3.257309 -1.443260 -0.000000 0.000006 -0.000003 - 6 H -0.779758 -3.257309 1.443260 -0.000000 0.000006 0.000003 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.48 | - ---------------------------------------- - | WALL | 0.01 | 0.48 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 24 -152.86011323 -2.4D-09 0.00001 0.00000 0.00006 0.00013 72.0 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95574 -0.00000 - 2 Stretch 1 3 0.96439 -0.00001 - 3 Stretch 3 4 1.95613 0.00000 - 4 Stretch 4 5 0.95742 0.00000 - 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.40111 -0.00000 - 7 Bend 2 1 3 105.58715 0.00000 - 8 Bend 3 4 5 110.27419 -0.00000 - 9 Bend 3 4 6 110.27419 -0.00000 - 10 Bend 5 4 6 105.82393 0.00000 - 11 Torsion 1 3 4 5 58.25477 -0.00000 - 12 Torsion 1 3 4 6 -58.25477 0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" - input line that generated warning: - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 72.2 - Time prior to 1st pass: 72.2 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133208450 - Stack Space remaining (MW): 142.64 142642052 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132231 -1.89D+02 1.35D-06 3.98D-08 72.5 - d= 0,ls=0.0,diis 2 -152.8601132275 -4.39D-09 4.80D-07 1.55D-09 72.8 - d= 0,ls=0.0,diis 3 -152.8601132276 -3.86D-11 1.50D-07 1.60D-09 73.1 - - - Total DFT energy = -152.860113227556 - One electron energy = -282.661103414076 - Coulomb energy = 111.778180832101 - Exchange-Corr. energy = -18.599830285687 - Nuclear repulsion energy = 36.622639640107 - - Numeric. integr. density = 19.999999998614 - - Total iterative time = 1.0s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00309032 y = 0.05520807 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 282.218277608278 -0.236115828074 0.000000000000 - -0.236115828074 8.269164487319 0.000000000000 - 0.000000000000 0.000000000000 282.090253423761 - Line search: - step= 1.00 grad=-2.0D-09 hess=-2.4D-10 energy= -152.860113 mode=accept - new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 25 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06663468 1.52004811 0.00000000 - 2 H 1.0000 0.81205298 1.89600135 0.00000000 - 3 H 1.0000 0.06053005 0.56407753 0.00000000 - 4 O 8.0000 0.05996700 -1.39204052 0.00000000 - 5 H 1.0000 -0.41260554 -1.72373529 -0.76374004 - 6 H 1.0000 -0.41260554 -1.72373529 0.76374004 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.6226396401 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0112806934 0.0692943212 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - 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input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - The DFT is already converged - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - Total DFT energy = -152.860113227556 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.125921 2.872474 0.000000 0.000003 -0.000011 0.000000 - 2 H 1.534558 3.582923 0.000000 -0.000001 -0.000000 0.000000 - 3 H 0.114385 1.065952 0.000000 -0.000001 0.000013 0.000000 - 4 O 0.113321 -2.630575 0.000000 0.000000 -0.000013 0.000000 - 5 H -0.779711 -3.257387 -1.443259 -0.000000 0.000006 -0.000003 - 6 H -0.779711 -3.257387 1.443259 -0.000000 0.000006 0.000003 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.48 | - ---------------------------------------- - | WALL | 0.01 | 0.48 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 25 -152.86011323 -2.2D-09 0.00001 0.00000 0.00006 0.00012 74.4 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95574 -0.00000 - 2 Stretch 1 3 0.96439 -0.00001 - 3 Stretch 3 4 1.95612 0.00000 - 4 Stretch 4 5 0.95742 0.00000 - 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.40642 -0.00000 - 7 Bend 2 1 3 105.58694 0.00000 - 8 Bend 3 4 5 110.27889 -0.00000 - 9 Bend 3 4 6 110.27889 -0.00000 - 10 Bend 5 4 6 105.82393 0.00000 - 11 Torsion 1 3 4 5 58.25758 -0.00000 - 12 Torsion 1 3 4 6 -58.25758 0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - **** WARNING Zero Coefficient **** on atom " O" - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - angular momentum value: 0 standard basis set name: "aug-pc-2" - H aug-pc-2 9 23 4s3p2d - - - input line that generated warning: - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - Caching 1-el integrals - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 74.6 - Time prior to 1st pass: 74.6 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133208450 - Stack Space remaining (MW): 142.64 142642052 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132255 -1.89D+02 1.28D-06 3.56D-08 74.9 - d= 0,ls=0.0,diis 2 -152.8601132295 -3.96D-09 4.56D-07 1.39D-09 75.2 - d= 0,ls=0.0,diis 3 -152.8601132295 -3.42D-11 1.43D-07 1.44D-09 75.5 - - - Total DFT energy = -152.860113229511 - One electron energy = -282.661040711062 - Coulomb energy = 111.778154069302 - Exchange-Corr. energy = -18.599830085411 - Nuclear repulsion energy = 36.622603497659 - - Numeric. integr. density = 19.999999998612 - - Total iterative time = 0.9s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00310828 y = 0.05526836 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 282.219474425776 -0.239229236521 0.000000000000 - -0.239229236521 8.268932677424 0.000000000000 - 0.000000000000 0.000000000000 282.091221066398 - Line search: - step= 1.00 grad=-1.8D-09 hess=-1.9D-10 energy= -152.860113 mode=accept - new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 26 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06662634 1.52008691 0.00000000 - 2 H 1.0000 0.81208959 1.89597430 0.00000000 - 3 H 1.0000 0.06047005 0.56410660 0.00000000 - 4 O 8.0000 0.05993581 -1.39200264 0.00000000 - 5 H 1.0000 -0.41258242 -1.72377464 -0.76373992 - 6 H 1.0000 -0.41258242 -1.72377464 0.76373992 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.6226034977 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0115829531 0.0703086328 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - 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input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - - input line that generated warning: - input line that generated warning: - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - - - - The DFT is already converged - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - Total DFT energy = -152.860113229511 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - input line that generated warning: - input line that generated warning: - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.125906 2.872548 0.000000 0.000003 -0.000011 0.000000 - 2 H 1.534627 3.582872 0.000000 -0.000001 -0.000000 0.000000 - 3 H 0.114272 1.066007 0.000000 -0.000001 0.000012 0.000000 - 4 O 0.113262 -2.630504 0.000000 0.000000 -0.000012 0.000000 - 5 H -0.779668 -3.257462 -1.443259 -0.000000 0.000005 -0.000003 - 6 H -0.779668 -3.257462 1.443259 -0.000000 0.000005 0.000003 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.48 | - ---------------------------------------- - | WALL | 0.01 | 0.48 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 26 -152.86011323 -2.0D-09 0.00001 0.00000 0.00005 0.00011 76.8 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95574 -0.00000 - 2 Stretch 1 3 0.96439 -0.00001 - 3 Stretch 3 4 1.95611 0.00000 - 4 Stretch 4 5 0.95742 0.00000 - 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.41136 -0.00000 - 7 Bend 2 1 3 105.58674 0.00000 - 8 Bend 3 4 5 110.28337 -0.00000 - 9 Bend 3 4 6 110.28337 -0.00000 - 10 Bend 5 4 6 105.82392 0.00000 - 11 Torsion 1 3 4 5 58.26025 -0.00000 - 12 Torsion 1 3 4 6 -58.26025 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - input line that generated warning: - input line that generated warning: - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - input line that generated warning: - input line that generated warning: - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 77.0 - Time prior to 1st pass: 77.0 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133208450 - Stack Space remaining (MW): 142.64 142642052 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132278 -1.89D+02 1.20D-06 3.18D-08 77.3 - d= 0,ls=0.0,diis 2 -152.8601132313 -3.50D-09 4.33D-07 1.25D-09 77.6 - d= 0,ls=0.0,diis 3 -152.8601132313 -3.09D-11 1.36D-07 1.30D-09 77.9 - - - Total DFT energy = -152.860113231349 - One electron energy = -282.660981338014 - Coulomb energy = 111.778128788291 - Exchange-Corr. energy = -18.599829894368 - Nuclear repulsion energy = 36.622569212742 - - Numeric. integr. density = 19.999999998642 - - Total iterative time = 1.0s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00312552 y = 0.05532539 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 282.220608942570 -0.242211036473 0.000000000000 - -0.242211036473 8.268710112059 0.000000000000 - 0.000000000000 0.000000000000 282.092135306506 - Line search: - step= 1.00 grad=-1.6D-09 hess=-2.5D-10 energy= -152.860113 mode=accept - new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 27 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06661840 1.52012356 0.00000000 - 2 H 1.0000 0.81212400 1.89594930 0.00000000 - 3 H 1.0000 0.06041395 0.56413415 0.00000000 - 4 O 8.0000 0.05990595 -1.39196676 0.00000000 - 5 H 1.0000 -0.41256061 -1.72381219 -0.76373982 - 6 H 1.0000 -0.41256061 -1.72381219 0.76373982 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.6225692127 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0118729806 0.0712681758 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - 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input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - input line that generated warning: - input line that generated warning: - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - - - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - - The DFT is already converged - - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - Total DFT energy = -152.860113231349 - - input line that generated warning: - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - - input line that generated warning: - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - General Information - - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.125891 2.872617 0.000000 0.000003 -0.000010 0.000000 - 2 H 1.534692 3.582825 0.000000 -0.000001 -0.000000 0.000000 - 3 H 0.114166 1.066059 0.000000 -0.000001 0.000012 0.000000 - 4 O 0.113206 -2.630436 0.000000 0.000000 -0.000012 0.000000 - 5 H -0.779627 -3.257533 -1.443259 -0.000000 0.000005 -0.000003 - 6 H -0.779627 -3.257533 1.443259 -0.000000 0.000005 0.000003 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.48 | - ---------------------------------------- - | WALL | 0.01 | 0.48 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 27 -152.86011323 -1.8D-09 0.00001 0.00000 0.00005 0.00011 79.2 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95574 -0.00000 - 2 Stretch 1 3 0.96439 -0.00001 - 3 Stretch 3 4 1.95610 0.00000 - 4 Stretch 4 5 0.95742 0.00000 - 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.41597 -0.00000 - 7 Bend 2 1 3 105.58656 0.00000 - 8 Bend 3 4 5 110.28766 -0.00000 - 9 Bend 3 4 6 110.28766 -0.00000 - 10 Bend 5 4 6 105.82392 0.00000 - 11 Torsion 1 3 4 5 58.26281 -0.00000 - 12 Torsion 1 3 4 6 -58.26281 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - - input line that generated warning: - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - - input line that generated warning: - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 79.4 - Time prior to 1st pass: 79.4 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133208450 - Stack Space remaining (MW): 142.64 142642052 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132297 -1.89D+02 1.14D-06 2.85D-08 79.7 - d= 0,ls=0.0,diis 2 -152.8601132329 -3.15D-09 4.11D-07 1.12D-09 80.0 - d= 0,ls=0.0,diis 3 -152.8601132329 -2.79D-11 1.29D-07 1.17D-09 80.3 - - - Total DFT energy = -152.860113232916 - One electron energy = -282.660925098465 - Coulomb energy = 111.778104896154 - Exchange-Corr. energy = -18.599829712104 - Nuclear repulsion energy = 36.622536681499 - - Numeric. integr. density = 19.999999998617 - - Total iterative time = 0.9s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00314206 y = 0.05537936 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 282.221684694949 -0.245065817374 0.000000000000 - -0.245065817374 8.268496534796 0.000000000000 - 0.000000000000 0.000000000000 282.092999462621 - Line search: - step= 1.00 grad=-1.4D-09 hess=-1.3D-10 energy= -152.860113 mode=accept - new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 28 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06661085 1.52015822 0.00000000 - 2 H 1.0000 0.81215636 1.89592616 0.00000000 - 3 H 1.0000 0.06036146 0.56416027 0.00000000 - 4 O 8.0000 0.05987737 -1.39193277 0.00000000 - 5 H 1.0000 -0.41254004 -1.72384800 -0.76373973 - 6 H 1.0000 -0.41254004 -1.72384800 0.76373973 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.6225366815 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0121511411 0.0721762421 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - 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input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - The DFT is already converged - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Total DFT energy = -152.860113232916 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - angular momentum value: 0 standard basis set name: "aug-pc-2" - General Information - input line that generated warning: - ------------------- - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - SCF calculation type: DFT - - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.125876 2.872682 0.000000 0.000002 -0.000010 0.000000 - 2 H 1.534753 3.582781 0.000000 -0.000001 -0.000000 0.000000 - 3 H 0.114067 1.066108 0.000000 -0.000001 0.000011 0.000000 - 4 O 0.113152 -2.630372 0.000000 0.000000 -0.000011 0.000000 - 5 H -0.779588 -3.257600 -1.443259 -0.000000 0.000005 -0.000002 - 6 H -0.779588 -3.257600 1.443259 -0.000000 0.000005 0.000002 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.48 | - ---------------------------------------- - | WALL | 0.01 | 0.48 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 28 -152.86011323 -1.6D-09 0.00001 0.00000 0.00005 0.00010 81.6 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95574 -0.00000 - 2 Stretch 1 3 0.96439 -0.00001 - 3 Stretch 3 4 1.95609 0.00000 - 4 Stretch 4 5 0.95742 0.00000 - 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.42027 -0.00000 - 7 Bend 2 1 3 105.58639 0.00000 - 8 Bend 3 4 5 110.29174 -0.00000 - 9 Bend 3 4 6 110.29174 -0.00000 - 10 Bend 5 4 6 105.82393 0.00000 - 11 Torsion 1 3 4 5 58.26526 -0.00000 - 12 Torsion 1 3 4 6 -58.26526 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - input line that generated warning: - input line that generated warning: - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - - - Caching 1-el integrals - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 81.8 - Time prior to 1st pass: 81.8 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133209154 - Stack Space remaining (MW): 142.64 142642052 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132315 -1.89D+02 1.07D-06 2.55D-08 82.1 - d= 0,ls=0.0,diis 2 -152.8601132344 -2.85D-09 3.90D-07 1.01D-09 82.4 - d= 0,ls=0.0,diis 3 -152.8601132344 -2.37D-11 1.23D-07 1.05D-09 82.7 - - - Total DFT energy = -152.860113234424 - One electron energy = -282.660871807616 - Coulomb energy = 111.778082305256 - Exchange-Corr. energy = -18.599829538232 - Nuclear repulsion energy = 36.622505806168 - - Numeric. integr. density = 19.999999998633 - - Total iterative time = 1.0s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00315791 y = 0.05543046 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 282.222705050480 -0.247798139308 0.000000000000 - -0.247798139308 8.268291680376 0.000000000000 - 0.000000000000 0.000000000000 282.093816672876 - Line search: - step= 1.00 grad=-1.3D-09 hess=-2.1D-10 energy= -152.860113 mode=accept - new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 29 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06660367 1.52019099 0.00000000 - 2 H 1.0000 0.81218682 1.89590472 0.00000000 - 3 H 1.0000 0.06031232 0.56418505 0.00000000 - 4 O 8.0000 0.05985002 -1.39190056 0.00000000 - 5 H 1.0000 -0.41252061 -1.72388217 -0.76373965 - 6 H 1.0000 -0.41252061 -1.72388217 0.76373965 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.6225058062 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0124178053 0.0730358967 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - - The DFT is already converged - - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - Total DFT energy = -152.860113234424 - - input line that generated warning: - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.125863 2.872744 0.000000 0.000002 -0.000009 0.000000 - 2 H 1.534811 3.582740 0.000000 -0.000000 -0.000000 0.000000 - 3 H 0.113974 1.066155 0.000000 -0.000001 0.000010 0.000000 - 4 O 0.113100 -2.630311 0.000000 0.000000 -0.000011 0.000000 - 5 H -0.779551 -3.257665 -1.443259 -0.000000 0.000005 -0.000002 - 6 H -0.779551 -3.257665 1.443259 -0.000000 0.000005 0.000002 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.48 | - ---------------------------------------- - | WALL | 0.01 | 0.48 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 29 -152.86011323 -1.5D-09 0.00001 0.00000 0.00005 0.00009 84.1 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95574 -0.00000 - 2 Stretch 1 3 0.96439 -0.00001 - 3 Stretch 3 4 1.95609 0.00000 - 4 Stretch 4 5 0.95742 0.00000 - 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.42429 -0.00000 - 7 Bend 2 1 3 105.58624 0.00000 - 8 Bend 3 4 5 110.29564 -0.00000 - 9 Bend 3 4 6 110.29564 -0.00000 - 10 Bend 5 4 6 105.82393 0.00000 - 11 Torsion 1 3 4 5 58.26759 -0.00000 - 12 Torsion 1 3 4 6 -58.26759 0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - 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input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" - Caching 1-el integrals - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 84.2 - Time prior to 1st pass: 84.2 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133208450 - Stack Space remaining (MW): 142.64 142642052 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132331 -1.89D+02 1.01D-06 2.29D-08 84.5 - d= 0,ls=0.0,diis 2 -152.8601132356 -2.55D-09 3.70D-07 9.10D-10 84.9 - d= 0,ls=0.0,diis 3 -152.8601132357 -2.18D-11 1.16D-07 9.50D-10 85.2 - - - Total DFT energy = -152.860113235661 - One electron energy = -282.660821298771 - Coulomb energy = 111.778060938260 - Exchange-Corr. energy = -18.599829372434 - Nuclear repulsion energy = 36.622476497284 - - Numeric. integr. density = 19.999999998633 - - Total iterative time = 1.0s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00317310 y = 0.05547885 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 282.223673058459 -0.250412488277 0.000000000000 - -0.250412488277 8.268095280571 0.000000000000 - 0.000000000000 0.000000000000 282.094589748606 - Line search: - step= 1.00 grad=-1.2D-09 hess=-6.3D-11 energy= -152.860113 mode=accept - new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 30 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06659682 1.52022200 0.00000000 - 2 H 1.0000 0.81221549 1.89588485 0.00000000 - 3 H 1.0000 0.06026626 0.56420855 0.00000000 - 4 O 8.0000 0.05982386 -1.39187002 0.00000000 - 5 H 1.0000 -0.41250226 -1.72391475 -0.76373958 - 6 H 1.0000 -0.41250226 -1.72391475 0.76373958 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.6224764973 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0126733460 0.0738499937 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Symmetry analysis of basis - -------------------------- - - a' 115 - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - a" 69 - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - The DFT is already converged - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Total DFT energy = -152.860113235661 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.125850 2.872803 0.000000 0.000002 -0.000008 0.000000 - 2 H 1.534865 3.582703 0.000000 -0.000000 -0.000000 0.000000 - 3 H 0.113887 1.066200 0.000000 -0.000001 0.000010 0.000000 - 4 O 0.113051 -2.630253 0.000000 0.000000 -0.000010 0.000000 - 5 H -0.779516 -3.257727 -1.443259 -0.000000 0.000005 -0.000002 - 6 H -0.779516 -3.257727 1.443259 -0.000000 0.000005 0.000002 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.48 | - ---------------------------------------- - | WALL | 0.01 | 0.48 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 30 -152.86011324 -1.2D-09 0.00001 0.00000 0.00004 0.00009 86.5 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95574 -0.00000 - 2 Stretch 1 3 0.96439 -0.00001 - 3 Stretch 3 4 1.95608 0.00000 - 4 Stretch 4 5 0.95742 0.00000 - 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.42805 -0.00000 - 7 Bend 2 1 3 105.58609 0.00000 - 8 Bend 3 4 5 110.29937 -0.00000 - 9 Bend 3 4 6 110.29937 -0.00000 - 10 Bend 5 4 6 105.82394 0.00000 - 11 Torsion 1 3 4 5 58.26983 -0.00000 - 12 Torsion 1 3 4 6 -58.26983 0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Symmetry analysis of basis - -------------------------- - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - a' 115 - a" 69 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - Caching 1-el integrals - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 86.6 - Time prior to 1st pass: 86.6 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133209154 - Stack Space remaining (MW): 142.64 142642052 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132347 -1.89D+02 9.56D-07 2.06D-08 87.0 - d= 0,ls=0.0,diis 2 -152.8601132369 -2.26D-09 3.52D-07 8.20D-10 87.3 - d= 0,ls=0.0,diis 3 -152.8601132370 -1.93D-11 1.11D-07 8.57D-10 87.6 - - - Total DFT energy = -152.860113236966 - One electron energy = -282.660773410882 - Coulomb energy = 111.778040719392 - Exchange-Corr. energy = -18.599829214306 - Nuclear repulsion energy = 36.622448668830 - - Numeric. integr. density = 19.999999998626 - - Total iterative time = 1.0s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00318765 y = 0.05552469 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 282.224591658581 -0.252913282490 0.000000000000 - -0.252913282490 8.267907063763 0.000000000000 - 0.000000000000 0.000000000000 282.095321386323 - Line search: - step= 1.00 grad=-1.1D-09 hess=-2.4D-10 energy= -152.860113 mode=accept - new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 31 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06659031 1.52025134 0.00000000 - 2 H 1.0000 0.81224250 1.89586641 0.00000000 - 3 H 1.0000 0.06022307 0.56423085 0.00000000 - 4 O 8.0000 0.05979885 -1.39184106 0.00000000 - 5 H 1.0000 -0.41248492 -1.72394583 -0.76373953 - 6 H 1.0000 -0.41248492 -1.72394583 0.76373953 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.6224486688 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0129181360 0.0746211949 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - The DFT is already converged - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Total DFT energy = -152.860113236966 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - General Information - ------------------- - SCF calculation type: DFT - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - AO basis - number of functions: 184 - number of shells: 64 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - **** WARNING Zero Coefficient **** on atom " O" - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - angular momentum value: 0 standard basis set name: "aug-pc-2" - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - input line that generated warning: - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.125837 2.872858 0.000000 0.000002 -0.000008 0.000000 - 2 H 1.534916 3.582668 0.000000 -0.000000 -0.000000 0.000000 - 3 H 0.113805 1.066242 0.000000 -0.000001 0.000009 0.000000 - 4 O 0.113003 -2.630198 0.000000 0.000000 -0.000010 0.000000 - 5 H -0.779483 -3.257785 -1.443258 -0.000001 0.000004 -0.000002 - 6 H -0.779483 -3.257785 1.443258 -0.000001 0.000004 0.000002 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.48 | - ---------------------------------------- - | WALL | 0.01 | 0.48 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 31 -152.86011324 -1.3D-09 0.00001 0.00000 0.00004 0.00008 88.9 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95574 -0.00000 - 2 Stretch 1 3 0.96439 -0.00001 - 3 Stretch 3 4 1.95607 0.00000 - 4 Stretch 4 5 0.95742 0.00000 - 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.43156 -0.00000 - 7 Bend 2 1 3 105.58596 0.00000 - 8 Bend 3 4 5 110.30292 -0.00000 - 9 Bend 3 4 6 110.30292 -0.00000 - 10 Bend 5 4 6 105.82394 0.00000 - 11 Torsion 1 3 4 5 58.27196 -0.00000 - 12 Torsion 1 3 4 6 -58.27196 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - input line that generated warning: - input line that generated warning: - Caching 1-el integrals - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 89.1 - Time prior to 1st pass: 89.1 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133209154 - Stack Space remaining (MW): 142.64 142642052 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132359 -1.89D+02 9.04D-07 1.85D-08 89.4 - d= 0,ls=0.0,diis 2 -152.8601132380 -2.04D-09 3.34D-07 7.39D-10 89.7 - d= 0,ls=0.0,diis 3 -152.8601132380 -1.69D-11 1.05D-07 7.73D-10 90.0 - - - Total DFT energy = -152.860113237970 - One electron energy = -282.660727998417 - Coulomb energy = 111.778021581855 - Exchange-Corr. energy = -18.599829063529 - Nuclear repulsion energy = 36.622422242121 - - Numeric. integr. density = 19.999999998632 - - Total iterative time = 1.0s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00320158 y = 0.05556812 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 282.225463516170 -0.255304833845 0.000000000000 - -0.255304833845 8.267726759168 0.000000000000 - 0.000000000000 0.000000000000 282.096014005444 - Line search: - step= 1.00 grad=-9.6D-10 hess=-4.3D-11 energy= -152.860113 mode=accept - new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 32 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06658411 1.52027913 0.00000000 - 2 H 1.0000 0.81226796 1.89584928 0.00000000 - 3 H 1.0000 0.06018254 0.56425201 0.00000000 - 4 O 8.0000 0.05977493 -1.39181360 0.00000000 - 5 H 1.0000 -0.41246853 -1.72397547 -0.76373948 - 6 H 1.0000 -0.41246853 -1.72397547 0.76373948 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.6224222421 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0131525461 0.0753519820 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - The DFT is already converged - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - Total DFT energy = -152.860113237970 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.125826 2.872911 0.000000 0.000002 -0.000008 0.000000 - 2 H 1.534964 3.582636 0.000000 -0.000000 -0.000000 0.000000 - 3 H 0.113729 1.066282 0.000000 -0.000001 0.000009 0.000000 - 4 O 0.112958 -2.630146 0.000000 0.000000 -0.000009 0.000000 - 5 H -0.779452 -3.257841 -1.443258 -0.000001 0.000004 -0.000002 - 6 H -0.779452 -3.257841 1.443258 -0.000001 0.000004 0.000002 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.48 | - ---------------------------------------- - | WALL | 0.01 | 0.48 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 32 -152.86011324 -1.0D-09 0.00001 0.00000 0.00004 0.00008 91.3 - ok ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95574 -0.00000 - 2 Stretch 1 3 0.96439 -0.00001 - 3 Stretch 3 4 1.95607 0.00000 - 4 Stretch 4 5 0.95741 0.00000 - 5 Stretch 4 6 0.95741 0.00000 - 6 Bend 1 3 4 172.43485 -0.00000 - 7 Bend 2 1 3 105.58583 0.00000 - 8 Bend 3 4 5 110.30631 -0.00000 - 9 Bend 3 4 6 110.30631 -0.00000 - 10 Bend 5 4 6 105.82395 0.00000 - 11 Torsion 1 3 4 5 58.27399 -0.00000 - 12 Torsion 1 3 4 6 -58.27399 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - **** WARNING Zero Coefficient **** on atom " O" - Caching 1-el integrals - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 91.5 - Time prior to 1st pass: 91.5 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133209154 - Stack Space remaining (MW): 142.64 142642052 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132372 -1.89D+02 8.55D-07 1.66D-08 91.8 - d= 0,ls=0.0,diis 2 -152.8601132390 -1.82D-09 3.17D-07 6.66D-10 92.1 - d= 0,ls=0.0,diis 3 -152.8601132390 -1.58D-11 1.00D-07 6.98D-10 92.4 - - - Total DFT energy = -152.860113239009 - One electron energy = -282.660684916048 - Coulomb energy = 111.778003457887 - Exchange-Corr. energy = -18.599828919783 - Nuclear repulsion energy = 36.622397138935 - - Numeric. integr. density = 19.999999998640 - - Total iterative time = 0.9s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00321492 y = 0.05560929 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 282.226291306863 -0.257591401839 0.000000000000 - -0.257591401839 8.267554093888 0.000000000000 - 0.000000000000 0.000000000000 282.096670030696 - Line search: - step= 1.00 grad=-8.7D-10 hess=-1.7D-10 energy= -152.860113 mode=accept - new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 33 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06657821 1.52030544 0.00000000 - 2 H 1.0000 0.81229198 1.89583336 0.00000000 - 3 H 1.0000 0.06014449 0.56427210 0.00000000 - 4 O 8.0000 0.05975206 -1.39178755 0.00000000 - 5 H 1.0000 -0.41245302 -1.72400374 -0.76373944 - 6 H 1.0000 -0.41245302 -1.72400374 0.76373944 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.6223971389 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0133769447 0.0760446771 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - 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input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - ------------------------------------------------------------------------------ - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - Tag Description Shells Functions and Types - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - ---------------- ------------------------------ ------ --------------------- - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - bqH aug-pc-2 9 23 4s3p2d - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - bqO aug-pc-2 14 46 5s4p3d2f - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - O aug-pc-2 14 46 5s4p3d2f - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - H aug-pc-2 9 23 4s3p2d - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Symmetry analysis of basis - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - -------------------------- - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - a' 115 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - a" 69 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - The DFT is already converged - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Total DFT energy = -152.860113239009 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.125815 2.872961 0.000000 0.000002 -0.000007 0.000000 - 2 H 1.535009 3.582606 0.000000 -0.000000 -0.000000 0.000000 - 3 H 0.113657 1.066320 0.000000 -0.000001 0.000008 0.000000 - 4 O 0.112915 -2.630097 0.000000 0.000000 -0.000009 0.000000 - 5 H -0.779423 -3.257895 -1.443258 -0.000001 0.000004 -0.000002 - 6 H -0.779423 -3.257895 1.443258 -0.000001 0.000004 0.000002 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.48 | - ---------------------------------------- - | WALL | 0.01 | 0.48 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 33 -152.86011324 -1.0D-09 0.00001 0.00000 0.00004 0.00007 93.7 - ok ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95574 -0.00000 - 2 Stretch 1 3 0.96440 -0.00001 - 3 Stretch 3 4 1.95606 0.00000 - 4 Stretch 4 5 0.95741 0.00000 - 5 Stretch 4 6 0.95741 0.00000 - 6 Bend 1 3 4 172.43794 -0.00000 - 7 Bend 2 1 3 105.58572 0.00000 - 8 Bend 3 4 5 110.30954 -0.00000 - 9 Bend 3 4 6 110.30954 -0.00000 - 10 Bend 5 4 6 105.82396 0.00000 - 11 Torsion 1 3 4 5 58.27593 -0.00000 - 12 Torsion 1 3 4 6 -58.27593 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - input line that generated warning: - Summary of "ao basis" -> "ao basis" (spherical) - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - ------------------------------------------------------------------------------ - - Tag Description Shells Functions and Types - - ---------------- ------------------------------ ------ --------------------- - **** WARNING Zero Coefficient **** on atom " O" - bqH aug-pc-2 9 23 4s3p2d - angular momentum value: 0 standard basis set name: "aug-pc-2" - bqO aug-pc-2 14 46 5s4p3d2f - input line that generated warning: - O aug-pc-2 14 46 5s4p3d2f - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - H aug-pc-2 9 23 4s3p2d - - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 93.9 - Time prior to 1st pass: 93.9 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133209154 - Stack Space remaining (MW): 142.64 142642052 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132383 -1.89D+02 8.10D-07 1.49D-08 94.2 - d= 0,ls=0.0,diis 2 -152.8601132399 -1.62D-09 3.02D-07 6.01D-10 94.5 - d= 0,ls=0.0,diis 3 -152.8601132399 -1.40D-11 9.53D-08 6.30D-10 94.8 - - - Total DFT energy = -152.860113239914 - One electron energy = -282.660644044472 - Coulomb energy = 111.777986293552 - Exchange-Corr. energy = -18.599828782707 - Nuclear repulsion energy = 36.622373293713 - - Numeric. integr. density = 19.999999998642 - - Total iterative time = 1.0s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00322768 y = 0.05564833 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 282.227077230101 -0.259777077284 0.000000000000 - -0.259777077284 8.267388801454 0.000000000000 - 0.000000000000 0.000000000000 282.097291414421 - Line search: - step= 1.00 grad=-7.9D-10 hess=-1.2D-10 energy= -152.860113 mode=accept - new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 34 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06657259 1.52033037 0.00000000 - 2 H 1.0000 0.81231464 1.89581854 0.00000000 - 3 H 1.0000 0.06010873 0.56429117 0.00000000 - 4 O 8.0000 0.05973021 -1.39176282 0.00000000 - 5 H 1.0000 -0.41243836 -1.72403069 -0.76373940 - 6 H 1.0000 -0.41243836 -1.72403069 0.76373940 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.6223732937 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0135916942 0.0767014431 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - The DFT is already converged - - Total DFT energy = -152.860113239914 - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - - input line that generated warning: - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - General Information - - ------------------- - - SCF calculation type: DFT - **** WARNING Zero Coefficient **** on atom " O" - Wavefunction type: closed shell. - angular momentum value: 0 standard basis set name: "aug-pc-2" - No. of atoms : 6 - input line that generated warning: - No. of electrons : 20 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Alpha electrons : 10 - - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.125804 2.873008 0.000000 0.000002 -0.000007 0.000000 - 2 H 1.535052 3.582578 0.000000 -0.000000 -0.000000 0.000000 - 3 H 0.113589 1.066356 0.000000 -0.000001 0.000008 0.000000 - 4 O 0.112874 -2.630050 0.000000 0.000001 -0.000008 0.000000 - 5 H -0.779395 -3.257946 -1.443258 -0.000001 0.000004 -0.000002 - 6 H -0.779395 -3.257946 1.443258 -0.000001 0.000004 0.000002 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.48 | - ---------------------------------------- - | WALL | 0.01 | 0.48 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 34 -152.86011324 -9.0D-10 0.00001 0.00000 0.00003 0.00007 96.1 - ok ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95574 -0.00000 - 2 Stretch 1 3 0.96440 -0.00001 - 3 Stretch 3 4 1.95605 0.00000 - 4 Stretch 4 5 0.95741 0.00000 - 5 Stretch 4 6 0.95741 0.00000 - 6 Bend 1 3 4 172.44083 -0.00000 - 7 Bend 2 1 3 105.58561 0.00000 - 8 Bend 3 4 5 110.31263 -0.00000 - 9 Bend 3 4 6 110.31263 -0.00000 - 10 Bend 5 4 6 105.82397 0.00000 - 11 Torsion 1 3 4 5 58.27778 -0.00000 - 12 Torsion 1 3 4 6 -58.27778 0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 96.3 - Time prior to 1st pass: 96.3 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133208450 - Stack Space remaining (MW): 142.64 142642052 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132393 -1.89D+02 7.66D-07 1.34D-08 96.6 - d= 0,ls=0.0,diis 2 -152.8601132408 -1.50D-09 2.87D-07 5.42D-10 96.9 - d= 0,ls=0.0,diis 3 -152.8601132408 -1.23D-11 9.07D-08 5.69D-10 97.3 - - - Total DFT energy = -152.860113240780 - One electron energy = -282.660605248895 - Coulomb energy = 111.777970026377 - Exchange-Corr. energy = -18.599828652059 - Nuclear repulsion energy = 36.622350633798 - - Numeric. integr. density = 19.999999998648 - - Total iterative time = 1.0s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00323989 y = 0.05568535 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 282.227823766939 -0.261865920286 0.000000000000 - -0.261865920286 8.267230613101 0.000000000000 - 0.000000000000 0.000000000000 282.097880387568 - Line search: - step= 1.00 grad=-7.1D-10 hess=-1.5D-10 energy= -152.860113 mode=accept - new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 35 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06656724 1.52035399 0.00000000 - 2 H 1.0000 0.81233603 1.89580474 0.00000000 - 3 H 1.0000 0.06007510 0.56430929 0.00000000 - 4 O 8.0000 0.05970932 -1.39173936 0.00000000 - 5 H 1.0000 -0.41242447 -1.72405639 -0.76373937 - 6 H 1.0000 -0.41242447 -1.72405639 0.76373937 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.6223506338 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0137971526 0.0773243119 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - The DFT is already converged - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Total DFT energy = -152.860113240780 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.125794 2.873052 0.000000 0.000002 -0.000006 0.000000 - 2 H 1.535093 3.582551 0.000000 -0.000000 -0.000000 0.000000 - 3 H 0.113525 1.066390 0.000000 -0.000001 0.000007 0.000000 - 4 O 0.112834 -2.630006 0.000000 0.000001 -0.000008 0.000000 - 5 H -0.779369 -3.257994 -1.443258 -0.000001 0.000004 -0.000002 - 6 H -0.779369 -3.257994 1.443258 -0.000001 0.000004 0.000002 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.48 | - ---------------------------------------- - | WALL | 0.01 | 0.48 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 35 -152.86011324 -8.7D-10 0.00001 0.00000 0.00003 0.00006 98.6 - ok ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95574 -0.00000 - 2 Stretch 1 3 0.96440 -0.00001 - 3 Stretch 3 4 1.95605 0.00000 - 4 Stretch 4 5 0.95741 0.00000 - 5 Stretch 4 6 0.95741 0.00000 - 6 Bend 1 3 4 172.44354 -0.00000 - 7 Bend 2 1 3 105.58550 0.00000 - 8 Bend 3 4 5 110.31557 -0.00000 - 9 Bend 3 4 6 110.31557 -0.00000 - 10 Bend 5 4 6 105.82398 0.00000 - 11 Torsion 1 3 4 5 58.27955 -0.00000 - 12 Torsion 1 3 4 6 -58.27955 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - - input line that generated warning: - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - - input line that generated warning: - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 98.7 - Time prior to 1st pass: 98.7 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133208450 - Stack Space remaining (MW): 142.64 142642052 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132402 -1.89D+02 7.26D-07 1.21D-08 99.1 - d= 0,ls=0.0,diis 2 -152.8601132415 -1.33D-09 2.73D-07 4.89D-10 99.4 - d= 0,ls=0.0,diis 3 -152.8601132415 -1.15D-11 8.63D-08 5.14D-10 99.7 - - - Total DFT energy = -152.860113241503 - One electron energy = -282.660568425209 - Coulomb energy = 111.777954609987 - Exchange-Corr. energy = -18.599828527519 - Nuclear repulsion energy = 36.622329101238 - - Numeric. integr. density = 19.999999998650 - - Total iterative time = 0.9s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00325157 y = 0.05572047 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 282.228532850832 -0.263861810018 0.000000000000 - -0.263861810018 8.267079269028 0.000000000000 - 0.000000000000 0.000000000000 282.098438638285 - Line search: - step= 1.00 grad=-6.5D-10 hess=-7.6D-11 energy= -152.860113 mode=accept - new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 36 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06656215 1.52037638 0.00000000 - 2 H 1.0000 0.81235624 1.89579188 0.00000000 - 3 H 1.0000 0.06004346 0.56432649 0.00000000 - 4 O 8.0000 0.05968937 -1.39171709 0.00000000 - 5 H 1.0000 -0.41241133 -1.72408089 -0.76373935 - 6 H 1.0000 -0.41241133 -1.72408089 0.76373935 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.6223291012 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0139936701 0.0779151768 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - ------------------------------------------------------------------------------ - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Tag Description Shells Functions and Types - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - ---------------- ------------------------------ ------ --------------------- - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - bqH aug-pc-2 9 23 4s3p2d - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - bqO aug-pc-2 14 46 5s4p3d2f - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - O aug-pc-2 14 46 5s4p3d2f - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - H aug-pc-2 9 23 4s3p2d - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Symmetry analysis of basis - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - -------------------------- - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - a' 115 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - a" 69 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - The DFT is already converged - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Total DFT energy = -152.860113241503 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.125784 2.873095 0.000000 0.000002 -0.000006 0.000000 - 2 H 1.535131 3.582527 0.000000 -0.000000 -0.000000 0.000000 - 3 H 0.113466 1.066422 0.000000 -0.000001 0.000007 0.000000 - 4 O 0.112797 -2.629964 0.000000 0.000001 -0.000008 0.000000 - 5 H -0.779344 -3.258040 -1.443258 -0.000001 0.000003 -0.000002 - 6 H -0.779344 -3.258040 1.443258 -0.000001 0.000003 0.000002 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.48 | - ---------------------------------------- - | WALL | 0.01 | 0.48 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 36 -152.86011324 -7.2D-10 0.00001 0.00000 0.00003 0.00006 101.0 +@ 20 -152.86011346 -5.6D-10 0.00000 0.00000 0.00003 0.00005 73.6 ok ok ok ok @@ -142264,18 +54662,18 @@ task dft energy Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95574 -0.00000 - 2 Stretch 1 3 0.96440 -0.00001 - 3 Stretch 3 4 1.95604 0.00000 + 1 Stretch 1 2 0.95576 0.00000 + 2 Stretch 1 3 0.96422 0.00000 + 3 Stretch 3 4 1.96415 0.00000 4 Stretch 4 5 0.95741 0.00000 5 Stretch 4 6 0.95741 0.00000 - 6 Bend 1 3 4 172.44608 -0.00000 - 7 Bend 2 1 3 105.58541 0.00000 - 8 Bend 3 4 5 110.31838 -0.00000 - 9 Bend 3 4 6 110.31838 -0.00000 - 10 Bend 5 4 6 105.82399 0.00000 - 11 Torsion 1 3 4 5 58.28124 -0.00000 - 12 Torsion 1 3 4 6 -58.28124 0.00000 + 6 Bend 1 3 4 172.52465 0.00000 + 7 Bend 2 1 3 105.56282 -0.00000 + 8 Bend 3 4 5 110.34849 -0.00000 + 9 Bend 3 4 6 110.34849 -0.00000 + 10 Bend 5 4 6 105.81646 -0.00000 + 11 Torsion 1 3 4 5 58.29469 -0.00000 + 12 Torsion 1 3 4 6 -58.29469 0.00000 13 Torsion 2 1 3 4 180.00000 -0.00000 @@ -142286,7 +54684,7 @@ task dft energy Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 36 -152.86011324 -7.2D-10 0.00001 0.00000 0.00003 0.00006 101.0 +@ 20 -152.86011346 -5.6D-10 0.00000 0.00000 0.00003 0.00005 73.6 ok ok ok ok @@ -142298,18 +54696,18 @@ task dft energy Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95574 -0.00000 - 2 Stretch 1 3 0.96440 -0.00001 - 3 Stretch 3 4 1.95604 0.00000 + 1 Stretch 1 2 0.95576 0.00000 + 2 Stretch 1 3 0.96422 0.00000 + 3 Stretch 3 4 1.96415 0.00000 4 Stretch 4 5 0.95741 0.00000 5 Stretch 4 6 0.95741 0.00000 - 6 Bend 1 3 4 172.44608 -0.00000 - 7 Bend 2 1 3 105.58541 0.00000 - 8 Bend 3 4 5 110.31838 -0.00000 - 9 Bend 3 4 6 110.31838 -0.00000 - 10 Bend 5 4 6 105.82399 0.00000 - 11 Torsion 1 3 4 5 58.28124 -0.00000 - 12 Torsion 1 3 4 6 -58.28124 0.00000 + 6 Bend 1 3 4 172.52465 0.00000 + 7 Bend 2 1 3 105.56282 -0.00000 + 8 Bend 3 4 5 110.34849 -0.00000 + 9 Bend 3 4 6 110.34849 -0.00000 + 10 Bend 5 4 6 105.81646 -0.00000 + 11 Torsion 1 3 4 5 58.29469 -0.00000 + 12 Torsion 1 3 4 6 -58.29469 0.00000 13 Torsion 2 1 3 4 180.00000 -0.00000 @@ -142321,12 +54719,12 @@ task dft energy No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06656215 1.52037638 0.00000000 - 2 H 1.0000 0.81235624 1.89579188 0.00000000 - 3 H 1.0000 0.06004346 0.56432649 0.00000000 - 4 O 8.0000 0.05968937 -1.39171709 0.00000000 - 5 H 1.0000 -0.41241133 -1.72408089 -0.76373935 - 6 H 1.0000 -0.41241133 -1.72408089 0.76373935 + 1 O 8.0000 -0.06586661 1.52484443 0.00000000 + 2 H 1.0000 0.81373157 1.89870916 0.00000000 + 3 H 1.0000 0.05939915 0.56879601 0.00000000 + 4 O 8.0000 0.05903176 -1.39535793 0.00000000 + 5 H 1.0000 -0.41279579 -1.72818790 -0.76369486 + 6 H 1.0000 -0.41279579 -1.72818790 0.76369486 Atomic Mass ----------- @@ -142335,13 +54733,13 @@ task dft energy H 1.007825 - Effective nuclear repulsion energy (a.u.) 36.6223291012 + Effective nuclear repulsion energy (a.u.) 36.5715792451 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0139936701 0.0779151768 0.0000000000 + -0.0134921621 0.0888574640 0.0000000000 Symmetry information -------------------- @@ -142368,18 +54766,18 @@ task dft energy Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95574 0.00003 - 2 Stretch 1 3 0.96440 -0.00020 - 3 Stretch 3 4 1.95604 0.00756 - 4 Stretch 4 5 0.95741 0.00001 - 5 Stretch 4 6 0.95741 0.00001 - 6 Bend 1 3 4 172.44608 0.47951 - 7 Bend 2 1 3 105.58541 -0.05394 - 8 Bend 3 4 5 110.31838 0.27776 - 9 Bend 3 4 6 110.31838 0.27776 - 10 Bend 5 4 6 105.82399 -0.02699 - 11 Torsion 1 3 4 5 58.28124 0.14824 - 12 Torsion 1 3 4 6 -58.28124 -0.14824 + 1 Stretch 1 2 0.95576 0.00005 + 2 Stretch 1 3 0.96422 -0.00038 + 3 Stretch 3 4 1.96415 0.01567 + 4 Stretch 4 5 0.95741 -0.00000 + 5 Stretch 4 6 0.95741 -0.00000 + 6 Bend 1 3 4 172.52465 0.55808 + 7 Bend 2 1 3 105.56282 -0.07652 + 8 Bend 3 4 5 110.34849 0.30787 + 9 Bend 3 4 6 110.34849 0.30787 + 10 Bend 5 4 6 105.81646 -0.03452 + 11 Torsion 1 3 4 5 58.29469 0.16169 + 12 Torsion 1 3 4 6 -58.29469 -0.16169 13 Torsion 2 1 3 4 180.00000 0.00000 ============================================================================== @@ -142387,10 +54785,10 @@ task dft energy ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 H | 1 O | 1.80608 | 0.95574 - 3 H | 1 O | 1.82244 | 0.96440 - 5 H | 4 O | 1.80925 | 0.95741 - 6 H | 4 O | 1.80925 | 0.95741 + 2 H | 1 O | 1.80612 | 0.95576 + 3 H | 1 O | 1.82211 | 0.96422 + 5 H | 4 O | 1.80924 | 0.95741 + 6 H | 4 O | 1.80924 | 0.95741 ------------------------------------------------------------------------------ number of included internuclear distances: 4 ============================================================================== @@ -142402,56 +54800,8 @@ task dft energy ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 2 H | 1 O | 3 H | 105.59 + 2 H | 1 O | 3 H | 105.56 5 H | 4 O | 6 H | 105.82 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - ------------------------------------------------------------------------------ number of included internuclear angles: 2 ============================================================================== @@ -142459,44 +54809,7 @@ task dft energy - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - Task times cpu: 96.4s wall: 96.4s - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + Task times cpu: 62.7s wall: 67.5s NWChem Input Module @@ -142504,59 +54817,11 @@ task dft energy - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Input BSSE Module - Counter Poise Approach -------------------------------------------- - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - supermolecule geometry name = w2 number of monomers = 2 total multiplicity = 1 to 1 @@ -142564,86 +54829,101 @@ task dft energy atoms for each monomer - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - monomer first : 1 2 3 monomer second : 4 5 6 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + NWChem Geometry Optimization + ---------------------------- - BSSE Energy Correction - ---------------------- + no constraints, skipping 0.0000000000000000 + maximum gradient threshold (gmax) = 0.000015 + rms gradient threshold (grms) = 0.000010 + maximum cartesian step threshold (xmax) = 0.000060 + rms cartesian step threshold (xrms) = 0.000040 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 1.0D-07 + maximum number of steps (nptopt) = 40 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 2 3 4 5 + 6 7 8 9 10 + 11 12 13 + + Variables with the same non-blank name are constrained to be equal + + + Using old Hessian from previous optimization + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06586661 1.52484443 0.00000000 + 2 H 1.0000 0.81373157 1.89870916 0.00000000 + 3 H 1.0000 0.05939915 0.56879601 0.00000000 + 4 O 8.0000 0.05903176 -1.39535793 0.00000000 + 5 H 1.0000 -0.41279579 -1.72818790 -0.76369486 + 6 H 1.0000 -0.41279579 -1.72818790 0.76369486 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5715792451 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0134921621 0.0888574640 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + BSSE Correction to Energy Gradient + ---------------------------------- - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - NWChem DFT Module ----------------- @@ -142659,128 +54939,6 @@ task dft energy **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -142817,16 +54975,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -142896,12 +55044,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -143154,24 +55296,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -143369,7 +55493,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -143382,7 +55505,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -143395,7 +55517,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -143408,7 +55529,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -143421,72 +55541,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 Summary of "ao basis" -> "ao basis" (spherical) @@ -143499,7 +55553,6 @@ task dft energy H aug-pc-2 9 23 4s3p2d - Symmetry analysis of basis -------------------------- @@ -143529,7 +55582,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -143542,7 +55595,7 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -143592,31 +55645,31 @@ task dft energy 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - Time after variat. SCF: 101.1 - Time prior to 1st pass: 101.1 + Time after variat. SCF: 73.8 + Time prior to 1st pass: 73.8 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 11646559 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.21 133208474 - Stack Space remaining (MW): 142.64 142642052 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132416 -1.89D+02 3.90D-08 7.52D-12 101.5 - d= 0,ls=0.0,diis 2 -152.8601132415 2.03D-11 1.04D-08 1.07D-11 101.8 + d= 0,ls=0.0,diis 1 -152.8601134581 -1.89D+02 2.84D-08 4.07D-12 74.2 + d= 0,ls=0.0,diis 2 -152.8601134582 -4.51D-11 8.38D-09 5.07D-12 74.6 - Total DFT energy = -152.860113241545 - One electron energy = -282.660550201266 - Coulomb energy = 111.777934057465 - Exchange-Corr. energy = -18.599826198982 - Nuclear repulsion energy = 36.622329101238 + Total DFT energy = -152.860113458154 + One electron energy = -282.558730527449 + Coulomb energy = 111.726640384340 + Exchange-Corr. energy = -18.599602560183 + Nuclear repulsion energy = 36.571579245138 - Numeric. integr. density = 19.999999998650 + Numeric. integr. density = 19.999999999642 Total iterative time = 0.7s @@ -143633,13 +55686,719 @@ task dft energy center of mass -------------- - x = -0.00325157 y = 0.05572047 z = 0.00000000 + x = -0.00322176 y = 0.05637086 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.228532850832 -0.263861810018 0.000000000000 - -0.263861810018 8.267079269028 0.000000000000 - 0.000000000000 0.000000000000 282.098438638285 + 283.742313973053 -0.382017965654 0.000000000000 + -0.382017965654 8.266931981238 0.000000000000 + 0.000000000000 0.000000000000 283.613050890285 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124470 2.881538 0.000000 0.000000 0.000002 0.000000 + 2 H 1.537730 3.588040 0.000000 0.000002 -0.000000 0.000000 + 3 H 0.112248 1.074869 0.000000 -0.000003 -0.000002 0.000000 + 4 O 0.111554 -2.636844 0.000000 0.000006 -0.000002 0.000000 + 5 H -0.780071 -3.265802 -1.443174 -0.000003 0.000001 0.000000 + 6 H -0.780071 -3.265802 1.443174 -0.000003 0.000001 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.65 | + ---------------------------------------- + | WALL | 0.01 | 0.65 | + ---------------------------------------- Geometry "first" -> " " @@ -143649,9 +56408,9 @@ task dft energy No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06656215 1.52037638 0.00000000 - 2 H 1.0000 0.81235624 1.89579188 0.00000000 - 3 H 1.0000 0.06004346 0.56432649 0.00000000 + 1 O 8.0000 -0.06586661 1.52484443 0.00000000 + 2 H 1.0000 0.81373157 1.89870916 0.00000000 + 3 H 1.0000 0.05939915 0.56879601 0.00000000 Atomic Mass ----------- @@ -143660,13 +56419,13 @@ task dft energy H 1.007825 - Effective nuclear repulsion energy (a.u.) 36.6753185594 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 -0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 @@ -143677,9 +56436,9 @@ task dft energy No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05968937 -1.39171709 0.00000000 - 2 H 1.0000 -0.41241133 -1.72408089 -0.76373935 - 3 H 1.0000 -0.41241133 -1.72408089 0.76373935 + 1 O 8.0000 0.05903176 -1.39535793 0.00000000 + 2 H 1.0000 -0.41279579 -1.72818790 -0.76369486 + 3 H 1.0000 -0.41279579 -1.72818790 0.76369486 Atomic Mass ----------- @@ -143688,13 +56447,13 @@ task dft energy H 1.007825 - Effective nuclear repulsion energy (a.u.) 36.6753185594 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 -0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 NWChem DFT Module @@ -143702,283 +56461,6 @@ task dft energy - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -144153,12 +56635,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -144177,12 +56653,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -144195,12 +56665,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -144219,19 +56683,12 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -144250,12 +56707,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -144292,12 +56743,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -144322,12 +56767,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -144358,12 +56797,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -144388,12 +56821,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -144418,12 +56845,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -144436,12 +56857,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -144454,12 +56869,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -144472,12 +56881,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -144490,12 +56893,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -144514,12 +56911,6 @@ task dft energy 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -144532,12 +56923,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -144548,13 +56933,6 @@ task dft energy angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -144567,17 +56945,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -144592,36 +56959,18 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -144687,7 +57036,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -144712,7 +57060,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -144725,27 +57072,7 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -144780,7 +57107,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -144832,57 +57159,760 @@ task dft energy Non-variational initial energy ------------------------------ - Total energy = -75.942477 - 1-e energy = -121.698287 - 2-e energy = 36.590601 - HOMO = -0.480702 - LUMO = 0.008464 + Total energy = -75.942653 + 1-e energy = -121.699588 + 2-e energy = 36.590923 + HOMO = -0.480727 + LUMO = 0.008470 - Time after variat. SCF: 101.9 - Time prior to 1st pass: 101.9 + WARNING: movecs_in_org=atomic not equal to movecs_in=./first.bsse.movecs + Time after variat. SCF: 76.3 + Time prior to 1st pass: 76.3 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 11646559 + Max. records in memory = 5 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.26 133257642 - Stack Space remaining (MW): 142.64 142642556 + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.3897792624 -8.56D+01 7.42D-03 3.89D-01 102.0 - d= 0,ls=0.0,diis 2 -76.3914448268 -1.67D-03 3.21D-03 4.20D-01 102.1 - d= 0,ls=0.0,diis 3 -76.4257391105 -3.43D-02 4.26D-04 8.84D-03 102.2 - d= 0,ls=0.0,diis 4 -76.4264610408 -7.22D-04 1.18D-04 1.40D-04 102.3 - d= 0,ls=0.0,diis 5 -76.4264726393 -1.16D-05 4.08D-05 9.25D-07 102.5 - d= 0,ls=0.0,diis 6 -76.4264728357 -1.96D-07 6.55D-06 2.88D-08 102.6 - d= 0,ls=0.0,diis 7 -76.4264728416 -5.92D-09 1.18D-06 5.15D-10 102.7 - d= 0,ls=0.0,diis 8 -76.4264728417 -1.39D-10 9.19D-08 1.27D-11 102.8 + d= 0,ls=0.0,diis 1 -76.3897822097 -8.56D+01 7.43D-03 3.89D-01 76.4 + d= 0,ls=0.0,diis 2 -76.3914519416 -1.67D-03 3.21D-03 4.20D-01 76.5 + d= 0,ls=0.0,diis 3 -76.4257419601 -3.43D-02 4.26D-04 8.84D-03 76.6 + d= 0,ls=0.0,diis 4 -76.4264637758 -7.22D-04 1.17D-04 1.40D-04 76.7 + d= 0,ls=0.0,diis 5 -76.4264753775 -1.16D-05 4.08D-05 9.25D-07 76.8 + d= 0,ls=0.0,diis 6 -76.4264755739 -1.96D-07 6.55D-06 2.88D-08 76.9 + d= 0,ls=0.0,diis 7 -76.4264755798 -5.92D-09 1.19D-06 5.15D-10 77.0 + d= 0,ls=0.0,diis 8 -76.4264755800 -1.38D-10 9.16D-08 1.24D-11 77.1 - Total DFT energy = -76.426472841715 - One electron energy = -123.033373366431 - Coulomb energy = 46.734149465914 - Exchange-Corr. energy = -9.292458393964 - Nuclear repulsion energy = 9.165209452767 + Total DFT energy = -76.426475579964 + One electron energy = -123.034740999520 + Coulomb energy = 46.734792601035 + Exchange-Corr. energy = -9.292539251456 + Nuclear repulsion energy = 9.166012069976 - Numeric. integr. density = 10.000000012063 + Numeric. integr. density = 10.000000013633 - Total iterative time = 0.9s + Total iterative time = 0.8s center of mass -------------- - x = -0.01945584 y = 2.81169601 z = 0.00000000 + x = -0.01821127 y = 2.81997557 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.728942539118 -0.869479287399 0.000000000000 - -0.869479287399 2.634290696038 0.000000000000 - 0.000000000000 0.000000000000 6.363233235157 + 3.724387674968 -0.870335766049 0.000000000000 + -0.870335766049 2.637645784030 0.000000000000 + 0.000000000000 0.000000000000 6.362033458998 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124470 2.881538 0.000000 0.000390 0.007973 -0.000000 + 2 H 1.537730 3.588040 0.000000 -0.001016 0.000024 -0.000000 + 3 H 0.112248 1.074869 0.000000 0.000626 -0.007997 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.07 | + ---------------------------------------- + | WALL | 0.00 | 0.07 | + ---------------------------------------- NWChem DFT Module ----------------- @@ -145213,189 +58243,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -145684,256 +58531,7 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - angular momentum value: 0 standard basis set name: "aug-pc-2" - - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - - input line that generated warning: - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types @@ -145967,7 +58565,7 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -145980,9 +58578,9 @@ task dft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 bqO 0.60 100 16.0 1454 - bqH 0.35 100 18.0 1202 + bqH 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 @@ -146021,1551 +58619,60 @@ task dft energy Non-variational initial energy ------------------------------ - Total energy = -75.942477 - 1-e energy = -121.698287 - 2-e energy = 36.590601 - HOMO = -0.480706 - LUMO = 0.007074 + Total energy = -75.942653 + 1-e energy = -121.699588 + 2-e energy = 36.590923 + HOMO = -0.480731 + LUMO = 0.007081 - Time after variat. SCF: 102.9 - Time prior to 1st pass: 102.9 + WARNING: movecs_in_org=atomic not equal to movecs_in=./firstg.bsse.movecs + Time after variat. SCF: 77.7 + Time prior to 1st pass: 77.7 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 11646559 + Max. records in memory = 8 Max. recs in file = 19867661 - Grid integrated density: 9.999999887469 + Grid integrated density: 9.999999886972 Requested integration accuracy: 0.10E-07 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.26 133257642 - Stack Space remaining (MW): 142.64 142642052 + Heap Space remaining (MW): 114.47 114474775 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.3898621424 -8.56D+01 6.52D-03 3.92D-01 103.3 - d= 0,ls=0.0,diis 2 -76.3915010946 -1.64D-03 3.34D-03 4.21D-01 103.6 - d= 0,ls=0.0,diis 3 -76.4258313434 -3.43D-02 3.13D-04 9.16D-03 103.9 - d= 0,ls=0.0,diis 4 -76.4265773738 -7.46D-04 6.80D-05 1.40D-04 104.3 - d= 0,ls=0.0,diis 5 -76.4265890232 -1.16D-05 2.74D-05 9.20D-07 104.6 - d= 0,ls=0.0,diis 6 -76.4265892191 -1.96D-07 4.77D-06 3.10D-08 105.0 - d= 0,ls=0.0,diis 7 -76.4265892253 -6.20D-09 7.31D-07 5.84D-10 105.3 - d= 0,ls=0.0,diis 8 -76.4265892255 -1.46D-10 6.36D-08 1.36D-11 105.7 + d= 0,ls=0.0,diis 1 -76.3898642513 -8.56D+01 6.48D-03 3.92D-01 78.0 + d= 0,ls=0.0,diis 2 -76.3915080564 -1.64D-03 3.30D-03 4.21D-01 78.4 + d= 0,ls=0.0,diis 3 -76.4258334420 -3.43D-02 3.11D-04 9.16D-03 78.8 + d= 0,ls=0.0,diis 4 -76.4265791876 -7.46D-04 6.72D-05 1.40D-04 79.1 + d= 0,ls=0.0,diis 5 -76.4265908409 -1.17D-05 2.72D-05 9.21D-07 79.5 + d= 0,ls=0.0,diis 6 -76.4265910369 -1.96D-07 4.76D-06 3.10D-08 79.9 + d= 0,ls=0.0,diis 7 -76.4265910431 -6.20D-09 7.28D-07 5.83D-10 80.2 + d= 0,ls=0.0,diis 8 -76.4265910432 -1.47D-10 6.32D-08 1.33D-11 80.6 - Total DFT energy = -76.426589225464 - One electron energy = -123.035201431409 - Coulomb energy = 46.736223672390 - Exchange-Corr. energy = -9.292820919212 - Nuclear repulsion energy = 9.165209452767 + Total DFT energy = -76.426591043223 + One electron energy = -123.036552357590 + Coulomb energy = 46.736848673455 + Exchange-Corr. energy = -9.292899429064 + Nuclear repulsion energy = 9.166012069976 - Numeric. integr. density = 10.000000013488 + Numeric. integr. density = 10.000000014601 - Total iterative time = 2.8s + Total iterative time = 2.9s center of mass -------------- - x = -0.01945584 y = 2.81169601 z = 0.00000000 + x = -0.01821127 y = 2.81997557 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.728942539118 -0.869479287399 0.000000000000 - -0.869479287399 2.634290696038 0.000000000000 - 0.000000000000 0.000000000000 6.363233235157 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Caching 1-el integrals - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - angular momentum value: 0 standard basis set name: "aug-pc-2" - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - input line that generated warning: - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - Forcing the number of linearly dependent vectors to be 0 - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -75.78154103 - - Non-variational initial energy - ------------------------------ - - Total energy = -75.947363 - 1-e energy = -121.737636 - 2-e energy = 36.600396 - HOMO = -0.481530 - LUMO = 0.008646 - - Time after variat. SCF: 105.8 - Time prior to 1st pass: 105.8 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 11646559 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.26 133257642 - Stack Space remaining (MW): 142.64 142642556 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.3899506664 -8.56D+01 7.42D-03 3.89D-01 105.9 - d= 0,ls=0.0,diis 2 -76.3918004145 -1.85D-03 3.20D-03 4.18D-01 106.0 - d= 0,ls=0.0,diis 3 -76.4258013256 -3.40D-02 4.27D-04 8.78D-03 106.1 - d= 0,ls=0.0,diis 4 -76.4265181734 -7.17D-04 1.19D-04 1.39D-04 106.3 - d= 0,ls=0.0,diis 5 -76.4265297246 -1.16D-05 4.13D-05 9.40D-07 106.4 - d= 0,ls=0.0,diis 6 -76.4265299231 -1.99D-07 6.57D-06 2.85D-08 106.5 - d= 0,ls=0.0,diis 7 -76.4265299290 -5.90D-09 1.19D-06 4.95D-10 106.6 - d= 0,ls=0.0,diis 8 -76.4265299292 -1.37D-10 9.65D-08 5.92D-12 106.7 - - - Total DFT energy = -76.426529929154 - One electron energy = -123.077472841142 - Coulomb energy = 46.756138089724 - Exchange-Corr. energy = -9.295071555539 - Nuclear repulsion energy = 9.189876377804 - - Numeric. integr. density = 10.000000012912 - - Total iterative time = 0.9s - - - - center of mass - -------------- - x = 0.01295270 y = -2.70025507 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.904733276155 -1.003034227933 0.000000000000 - -1.003034227933 5.623330206933 0.000000000000 - 0.000000000000 0.000000000000 2.130890001513 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + 3.724387674968 -0.870335766049 0.000000000000 + -0.870335766049 2.637645784030 0.000000000000 + 0.000000000000 0.000000000000 6.362033458998 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -147795,127 +58902,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -148264,18 +59250,6 @@ task dft energy 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -148299,7 +59273,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Caching 1-el integrals **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -148312,9 +59285,6 @@ task dft energy input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: General Information ------------------- @@ -148337,9 +59307,8 @@ task dft energy XC Information -------------- - Using LibXC version 7.0.0 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -148350,10 +59319,10 @@ task dft energy Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 18.0 1202 O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 + H 0.35 100 17.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 @@ -148362,7 +59331,6 @@ task dft energy ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. - Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate @@ -148370,7 +59338,6 @@ task dft energy Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- - dE on: start ASAP start dE off: 2 iters 50 iters 50 iters @@ -148383,12 +59350,730 @@ task dft energy XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124470 2.881538 0.000000 0.000413 0.007957 -0.000000 + 2 H 1.537730 3.588040 0.000000 -0.001031 0.000031 0.000000 + 3 H 0.112248 1.074869 0.000000 0.000622 -0.007926 -0.000000 + 4 bqO 0.111554 -2.636844 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.780071 -3.265802 -1.443174 0.000000 -0.000004 0.000001 + 6 bqH -0.780071 -3.265802 1.443174 0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.92 | + ---------------------------------------- + | WALL | 0.01 | 0.92 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + Forcing the number of linearly dependent vectors to be 0 Superposition of Atomic Density Guess @@ -148399,64 +60084,92265 @@ task dft energy Non-variational initial energy ------------------------------ - Total energy = -75.947363 - 1-e energy = -121.737636 - 2-e energy = 36.600396 - HOMO = -0.481536 - LUMO = 0.007577 + Total energy = -75.947386 + 1-e energy = -121.737793 + 2-e energy = 36.600435 + HOMO = -0.481533 + LUMO = 0.008646 - Time after variat. SCF: 106.8 - Time prior to 1st pass: 106.8 + WARNING: movecs_in_org=atomic not equal to movecs_in=./second.bsse.movecs + Time after variat. SCF: 82.5 + Time prior to 1st pass: 82.5 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 11646559 + Max. records in memory = 5 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 133.26 133257642 - Stack Space remaining (MW): 142.64 142642052 + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.3900128211 -8.56D+01 7.82D-03 3.92D-01 107.2 - d= 0,ls=0.0,diis 2 -76.3918275869 -1.81D-03 3.48D-03 4.18D-01 107.5 - d= 0,ls=0.0,diis 3 -76.4258871698 -3.41D-02 3.23D-04 9.13D-03 107.8 - d= 0,ls=0.0,diis 4 -76.4266299534 -7.43D-04 1.64D-04 1.39D-04 108.2 - d= 0,ls=0.0,diis 5 -76.4266414734 -1.15D-05 4.66D-05 9.54D-07 108.5 - d= 0,ls=0.0,diis 6 -76.4266416694 -1.96D-07 8.05D-06 3.52D-08 108.9 - d= 0,ls=0.0,diis 7 -76.4266416759 -6.42D-09 9.91D-07 5.84D-10 109.2 - d= 0,ls=0.0,diis 8 -76.4266416760 -1.35D-10 6.40D-08 6.38D-12 109.6 + d= 0,ls=0.0,diis 1 -76.3899501470 -8.56D+01 7.42D-03 3.89D-01 82.7 + d= 0,ls=0.0,diis 2 -76.3917999980 -1.85D-03 3.20D-03 4.18D-01 82.8 + d= 0,ls=0.0,diis 3 -76.4258012018 -3.40D-02 4.27D-04 8.78D-03 82.9 + d= 0,ls=0.0,diis 4 -76.4265180332 -7.17D-04 1.19D-04 1.39D-04 83.0 + d= 0,ls=0.0,diis 5 -76.4265295854 -1.16D-05 4.13D-05 9.40D-07 83.1 + d= 0,ls=0.0,diis 6 -76.4265297840 -1.99D-07 6.56D-06 2.85D-08 83.2 + d= 0,ls=0.0,diis 7 -76.4265297899 -5.90D-09 1.19D-06 4.95D-10 83.3 + d= 0,ls=0.0,diis 8 -76.4265297900 -1.36D-10 9.64D-08 5.92D-12 83.4 - Total DFT energy = -76.426641675997 - One electron energy = -123.079038194630 - Coulomb energy = 46.757924435313 - Exchange-Corr. energy = -9.295404294484 - Nuclear repulsion energy = 9.189876377804 + Total DFT energy = -76.426529789992 + One electron energy = -123.077624665833 + Coulomb energy = 46.756202722542 + Exchange-Corr. energy = -9.295080227588 + Nuclear repulsion energy = 9.189972380887 - Numeric. integr. density = 10.000000013739 + Numeric. integr. density = 10.000000014548 - Total iterative time = 2.7s + Total iterative time = 0.8s center of mass -------------- - x = 0.01295270 y = -2.70025507 z = 0.00000000 + x = 0.01176774 y = -2.70723385 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.904733276155 -1.003034227933 0.000000000000 - -1.003034227933 5.623330206933 0.000000000000 - 0.000000000000 0.000000000000 2.130890001513 + 4.906226274308 -1.003859874184 0.000000000000 + -1.003859874184 5.621192778380 0.000000000000 + 0.000000000000 0.000000000000 2.131223988682 - BSSE error = 0.000116383749 - Supermolecular energy = -152.860113241545 - Corrected energy = -152.859996857796 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters - Task times cpu: 8.6s wall: 8.6s + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.111554 -2.636844 0.000000 0.000186 0.000131 0.000000 + 2 H -0.780071 -3.265802 -1.443174 -0.000093 -0.000066 -0.001221 + 3 H -0.780071 -3.265802 1.443174 -0.000093 -0.000066 0.001221 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.07 | + ---------------------------------------- + | WALL | 0.00 | 0.07 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -75.78154103 + + Non-variational initial energy + ------------------------------ + + Total energy = -75.947386 + 1-e energy = -121.737793 + 2-e energy = 36.600435 + HOMO = -0.481539 + LUMO = 0.007580 + + WARNING: movecs_in_org=atomic not equal to movecs_in=./secondg.bsse.movecs + Time after variat. SCF: 84.0 + Time prior to 1st pass: 84.0 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.47 114474775 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.3900117167 -8.56D+01 7.76D-03 3.92D-01 84.3 + d= 0,ls=0.0,diis 2 -76.3918274152 -1.82D-03 3.45D-03 4.18D-01 84.7 + d= 0,ls=0.0,diis 3 -76.4258867042 -3.41D-02 3.22D-04 9.13D-03 85.0 + d= 0,ls=0.0,diis 4 -76.4266291912 -7.42D-04 1.63D-04 1.39D-04 85.4 + d= 0,ls=0.0,diis 5 -76.4266407148 -1.15D-05 4.63D-05 9.53D-07 85.8 + d= 0,ls=0.0,diis 6 -76.4266409109 -1.96D-07 7.97D-06 3.51D-08 86.2 + d= 0,ls=0.0,diis 7 -76.4266409173 -6.41D-09 9.84D-07 5.81D-10 86.5 + d= 0,ls=0.0,diis 8 -76.4266409174 -1.34D-10 6.35D-08 6.38D-12 86.9 + + + Total DFT energy = -76.426640917399 + One electron energy = -123.079168360825 + Coulomb energy = 46.757964368659 + Exchange-Corr. energy = -9.295409306120 + Nuclear repulsion energy = 9.189972380887 + + Numeric. integr. density = 10.000000015086 + + Total iterative time = 2.9s + + + + center of mass + -------------- + x = 0.01176774 y = -2.70723385 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.906226274308 -1.003859874184 0.000000000000 + -1.003859874184 5.621192778380 0.000000000000 + 0.000000000000 0.000000000000 2.131223988682 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 bqO -0.124470 2.881538 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.537730 3.588040 0.000000 0.000010 0.000008 -0.000000 + 3 bqH 0.112248 1.074869 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.111554 -2.636844 0.000000 0.000176 0.000130 0.000000 + 5 H -0.780071 -3.265802 -1.443174 -0.000091 -0.000085 -0.001213 + 6 H -0.780071 -3.265802 1.443174 -0.000091 -0.000085 0.001213 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.93 | + ---------------------------------------- + | WALL | 0.01 | 0.93 | + ---------------------------------------- + + + dft BSSE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124470 2.881538 0.000000 -0.000020 0.000006 0.000000 + 2 H 1.537730 3.588040 0.000000 0.000007 -0.000015 -0.000000 + 3 H 0.112248 1.074869 0.000000 0.000002 -0.000093 -0.000000 + 4 O 0.111554 -2.636844 0.000000 0.000021 0.000052 0.000000 + 5 H -0.780071 -3.265802 -1.443174 -0.000005 0.000025 -0.000008 + 6 H -0.780071 -3.265802 1.443174 -0.000005 0.000025 0.000008 + + + + BSSE error = 0.000115463259 + Supermolecular energy = -152.860113458154 + Corrected energy = -152.859997994895 + + no constraints, skipping 0.0000000000000000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -152.85999799 0.0D+00 0.00010 0.00003 0.00000 0.00000 88.8 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95576 -0.00000 + 2 Stretch 1 3 0.96422 -0.00001 + 3 Stretch 3 4 1.96415 -0.00010 + 4 Stretch 4 5 0.95741 -0.00000 + 5 Stretch 4 6 0.95741 -0.00000 + 6 Bend 1 3 4 172.52465 -0.00000 + 7 Bend 2 1 3 105.56282 -0.00002 + 8 Bend 3 4 5 110.34849 -0.00002 + 9 Bend 3 4 6 110.34849 -0.00002 + 10 Bend 5 4 6 105.81646 0.00001 + 11 Torsion 1 3 4 5 58.29469 -0.00001 + 12 Torsion 1 3 4 6 -58.29469 0.00001 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + BSSE Energy Correction + ---------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 89.0 + Time prior to 1st pass: 89.0 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601090999 -1.89D+02 5.65D-05 3.28D-05 89.3 + d= 0,ls=0.0,diis 2 -152.8601126538 -3.55D-06 1.80D-05 3.06D-06 89.7 + d= 0,ls=0.0,diis 3 -152.8601126527 1.15D-09 5.39D-06 3.51D-06 90.0 + d= 0,ls=0.0,diis 4 -152.8601129412 -2.88D-07 1.56D-06 5.49D-09 90.3 + d= 0,ls=0.0,diis 5 -152.8601129423 -1.12D-09 4.23D-07 4.55D-10 90.7 + d= 0,ls=0.0,diis 6 -152.8601129423 -6.36D-11 1.14D-07 8.27D-12 91.0 + + + Total DFT energy = -152.860112942345 + One electron energy = -282.495836988580 + Coulomb energy = 111.695083837163 + Exchange-Corr. energy = -18.599458941066 + Nuclear repulsion energy = 36.540099150138 + + Numeric. integr. density = 19.999999999499 + + Total iterative time = 2.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00350786 y = 0.05801142 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 284.688205535065 -0.522234278068 0.000000000000 + -0.522234278068 8.261863306932 0.000000000000 + 0.000000000000 0.000000000000 284.554927411167 + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06521007 1.52835560 0.00000000 + 2 H 1.0000 0.81534088 1.89997909 0.00000000 + 3 H 1.0000 0.05766843 0.57208694 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05801134 -1.39678253 0.00000000 + 2 H 1.0000 -0.41255316 -1.73151161 -0.76364694 + 3 H 1.0000 -0.41255316 -1.73151161 0.76364694 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 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value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + 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O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 91.2 + Time prior to 1st pass: 91.2 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264755866 -8.56D+01 2.41D-05 1.24D-05 91.3 + d= 0,ls=0.0,diis 2 -76.4264769414 -1.35D-06 4.03D-06 1.69D-07 91.5 + d= 0,ls=0.0,diis 3 -76.4264769685 -2.71D-08 1.16D-06 1.19D-08 91.6 + d= 0,ls=0.0,diis 4 -76.4264769694 -8.15D-10 4.23D-07 6.37D-09 91.7 + + + Total DFT energy = -76.426476969353 + One electron energy = -123.035620957960 + Coulomb energy = 46.735322821247 + Exchange-Corr. energy = -9.292603945572 + Nuclear repulsion energy = 9.166425112932 + + Numeric. integr. density = 10.000000013629 + + Total iterative time = 0.5s + + + + center of mass + -------------- + x = -0.01712228 y = 2.82635043 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.719311798678 -0.872960978872 0.000000000000 + -0.872960978872 2.642129586910 0.000000000000 + 0.000000000000 0.000000000000 6.361441385589 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 91.8 + Time prior to 1st pass: 91.8 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.47 114473911 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265901857 -8.56D+01 4.92D-05 1.69D-05 92.2 + d= 0,ls=0.0,diis 2 -76.4265917438 -1.56D-06 9.66D-06 1.46D-06 92.6 + d= 0,ls=0.0,diis 3 -76.4265917460 -2.23D-09 4.76D-06 1.63D-06 92.9 + d= 0,ls=0.0,diis 4 -76.4265918782 -1.32D-07 8.18D-07 2.12D-09 93.3 + d= 0,ls=0.0,diis 5 -76.4265918786 -3.56D-10 1.55D-07 1.87D-10 93.7 + + + Total DFT energy = -76.426591878601 + One electron energy = -123.037260773771 + Coulomb energy = 46.737183863254 + Exchange-Corr. energy = -9.292940081015 + Nuclear repulsion energy = 9.166425112932 + + Numeric. integr. density = 10.000000014628 + + Total iterative time = 1.9s + + + + center of mass + -------------- + x = -0.01712228 y = 2.82635043 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.719311798678 -0.872960978872 0.000000000000 + -0.872960978872 2.642129586910 0.000000000000 + 0.000000000000 0.000000000000 6.361441385589 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 93.8 + Time prior to 1st pass: 93.8 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265285992 -8.56D+01 3.40D-05 1.31D-05 93.9 + d= 0,ls=0.0,diis 2 -76.4265299480 -1.35D-06 4.14D-06 2.19D-07 94.0 + d= 0,ls=0.0,diis 3 -76.4265299783 -3.03D-08 1.98D-06 7.10D-09 94.1 + d= 0,ls=0.0,diis 4 -76.4265299797 -1.39D-09 7.75D-07 7.44D-10 94.2 + d= 0,ls=0.0,diis 5 -76.4265299798 -1.21D-10 2.01D-07 1.80D-11 94.3 + + + Total DFT energy = -76.426529979827 + One electron energy = -123.077595692868 + Coulomb energy = 46.756170205256 + Exchange-Corr. energy = -9.295077897514 + Nuclear repulsion energy = 9.189973405299 + + Numeric. integr. density = 10.000000014522 + + Total iterative time = 0.5s + + + + center of mass + -------------- + x = 0.01010656 y = -2.71032760 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.913803612422 -1.006885259658 0.000000000000 + -1.006885259658 5.613057117049 0.000000000000 + 0.000000000000 0.000000000000 2.131719298641 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 94.5 + Time prior to 1st pass: 94.5 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.47 114473911 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266385357 -8.56D+01 3.61D-05 1.47D-05 94.9 + d= 0,ls=0.0,diis 2 -76.4266404306 -1.89D-06 1.53D-05 1.56D-06 95.3 + d= 0,ls=0.0,diis 3 -76.4266404548 -2.42D-08 4.32D-06 1.50D-06 95.7 + d= 0,ls=0.0,diis 4 -76.4266405789 -1.24D-07 1.11D-06 6.67D-09 96.1 + d= 0,ls=0.0,diis 5 -76.4266405801 -1.18D-09 4.37D-07 4.69D-10 96.5 + d= 0,ls=0.0,diis 6 -76.4266405802 -8.64D-11 1.09D-07 5.61D-12 96.8 + + + Total DFT energy = -76.426640580199 + One electron energy = -123.079127882397 + Coulomb energy = 46.757918572533 + Exchange-Corr. energy = -9.295404675633 + Nuclear repulsion energy = 9.189973405299 + + Numeric. integr. density = 10.000000015039 + + Total iterative time = 2.4s + + + + center of mass + -------------- + x = 0.01010656 y = -2.71032760 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.913803612422 -1.006885259658 0.000000000000 + -1.006885259658 5.613057117049 0.000000000000 + 0.000000000000 0.000000000000 2.131719298641 + + BSSE error = 0.000114909248 + Supermolecular energy = -152.860112942345 + Corrected energy = -152.859998033097 + + Line search: + step= 1.00 grad=-1.1D-06 hess= 1.0D-06 energy= -152.859998 mode=accept + new step= 1.00 predicted energy= -152.859998 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06521007 1.52835560 0.00000000 + 2 H 1.0000 0.81534088 1.89997909 0.00000000 + 3 H 1.0000 0.05766843 0.57208694 0.00000000 + 4 O 8.0000 0.05801134 -1.39678253 0.00000000 + 5 H 1.0000 -0.41255316 -1.73151161 -0.76364694 + 6 H 1.0000 -0.41255316 -1.73151161 0.76364694 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5400991501 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0183054690 0.1164588188 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + BSSE Correction to Energy Gradient + ---------------------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 97.1 + Time prior to 1st pass: 97.1 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601129424 -1.89D+02 1.71D-08 7.73D-13 97.5 + d= 0,ls=0.0,diis 2 -152.8601129423 7.39D-12 4.63D-09 8.92D-13 97.8 + + + Total DFT energy = -152.860112942348 + One electron energy = -282.495835034437 + Coulomb energy = 111.695081677762 + Exchange-Corr. energy = -18.599458735811 + Nuclear repulsion energy = 36.540099150138 + + Numeric. integr. density = 19.999999999499 + + Total iterative time = 0.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00350786 y = 0.05801142 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 284.688205535065 -0.522234278068 0.000000000000 + -0.522234278068 8.261863306932 0.000000000000 + 0.000000000000 0.000000000000 284.554927411167 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123229 2.888173 0.000000 0.000024 0.000004 0.000000 + 2 H 1.540771 3.590440 0.000000 -0.000002 0.000012 0.000000 + 3 H 0.108978 1.081088 0.000000 -0.000024 0.000093 0.000000 + 4 O 0.109626 -2.639536 0.000000 0.000028 -0.000081 0.000000 + 5 H -0.779612 -3.272082 -1.443083 -0.000014 -0.000014 0.000004 + 6 H -0.779612 -3.272082 1.443083 -0.000014 -0.000014 -0.000004 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.66 | + ---------------------------------------- + | WALL | 0.01 | 0.66 | + ---------------------------------------- + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06521007 1.52835560 0.00000000 + 2 H 1.0000 0.81534088 1.89997909 0.00000000 + 3 H 1.0000 0.05766843 0.57208694 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05801134 -1.39678253 0.00000000 + 2 H 1.0000 -0.41255316 -1.73151161 -0.76364694 + 3 H 1.0000 -0.41255316 -1.73151161 0.76364694 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 99.5 + Time prior to 1st pass: 99.5 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264769699 -8.56D+01 1.21D-07 2.15D-10 99.6 + d= 0,ls=0.0,diis 2 -76.4264769699 -4.21D-12 6.62D-08 1.90D-10 99.7 + + + Total DFT energy = -76.426476969876 + One electron energy = -123.035486914485 + Coulomb energy = 46.735170205139 + Exchange-Corr. energy = -9.292585373463 + Nuclear repulsion energy = 9.166425112932 + + Numeric. integr. density = 10.000000013629 + + Total iterative time = 0.2s + + + + center of mass + -------------- + x = -0.01712228 y = 2.82635043 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.719311798678 -0.872960978872 0.000000000000 + -0.872960978872 2.642129586910 0.000000000000 + 0.000000000000 0.000000000000 6.361441385589 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123229 2.888173 0.000000 0.000408 0.007886 -0.000000 + 2 H 1.540771 3.590440 0.000000 -0.001011 0.000020 -0.000000 + 3 H 0.108978 1.081088 0.000000 0.000602 -0.007906 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.07 | + ---------------------------------------- + | WALL | 0.00 | 0.07 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 100.2 + Time prior to 1st pass: 100.2 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.47 114474775 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265918786 -8.56D+01 4.22D-08 1.81D-12 100.5 + d= 0,ls=0.0,diis 2 -76.4265918786 -1.99D-13 8.90D-09 4.77D-13 100.9 + + + Total DFT energy = -76.426591878620 + One electron energy = -123.037259779125 + Coulomb energy = 46.737182853944 + Exchange-Corr. energy = -9.292940066371 + Nuclear repulsion energy = 9.166425112932 + + Numeric. integr. density = 10.000000014628 + + Total iterative time = 0.8s + + + + center of mass + -------------- + x = -0.01712228 y = 2.82635043 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.719311798678 -0.872960978872 0.000000000000 + -0.872960978872 2.642129586910 0.000000000000 + 0.000000000000 0.000000000000 6.361441385589 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123229 2.888173 0.000000 0.000431 0.007870 -0.000000 + 2 H 1.540771 3.590440 0.000000 -0.001025 0.000027 0.000000 + 3 H 0.108978 1.081088 0.000000 0.000599 -0.007835 -0.000000 + 4 bqO 0.109626 -2.639536 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.779612 -3.272082 -1.443083 0.000000 -0.000004 0.000001 + 6 bqH -0.779612 -3.272082 1.443083 0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.91 | + ---------------------------------------- + | WALL | 0.01 | 0.91 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 102.8 + Time prior to 1st pass: 102.8 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299798 -8.56D+01 5.28D-08 1.50D-11 102.9 + d= 0,ls=0.0,diis 2 -76.4265299798 6.82D-13 2.06D-08 2.40D-11 103.0 + + + Total DFT energy = -76.426529979830 + One electron energy = -123.077591107958 + Coulomb energy = 46.756164985920 + Exchange-Corr. energy = -9.295077263090 + Nuclear repulsion energy = 9.189973405299 + + Numeric. integr. density = 10.000000014522 + + Total iterative time = 0.2s + + + + center of mass + -------------- + x = 0.01010656 y = -2.71032760 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.913803612422 -1.006885259658 0.000000000000 + -1.006885259658 5.613057117049 0.000000000000 + 0.000000000000 0.000000000000 2.131719298641 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.109626 -2.639536 0.000000 0.000203 0.000144 0.000000 + 2 H -0.779612 -3.272082 -1.443083 -0.000101 -0.000072 -0.001209 + 3 H -0.779612 -3.272082 1.443083 -0.000101 -0.000072 0.001209 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.07 | + ---------------------------------------- + | WALL | 0.00 | 0.07 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 103.5 + Time prior to 1st pass: 103.5 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.47 114474775 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266405802 -8.56D+01 1.30D-08 1.47D-13 103.9 + d= 0,ls=0.0,diis 2 -76.4266405802 5.68D-14 3.15D-09 3.42D-14 104.3 + + + Total DFT energy = -76.426640580202 + One electron energy = -123.079128553629 + Coulomb energy = 46.757919327653 + Exchange-Corr. energy = -9.295404759525 + Nuclear repulsion energy = 9.189973405299 + + Numeric. integr. density = 10.000000015039 + + Total iterative time = 0.8s + + + + center of mass + -------------- + x = 0.01010656 y = -2.71032760 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.913803612422 -1.006885259658 0.000000000000 + -1.006885259658 5.613057117049 0.000000000000 + 0.000000000000 0.000000000000 2.131719298641 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 bqO -0.123229 2.888173 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.540771 3.590440 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.108978 1.081088 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.109626 -2.639536 0.000000 0.000192 0.000143 0.000000 + 5 H -0.779612 -3.272082 -1.443083 -0.000099 -0.000092 -0.001202 + 6 H -0.779612 -3.272082 1.443083 -0.000099 -0.000092 0.001202 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.93 | + ---------------------------------------- + | WALL | 0.01 | 0.93 | + ---------------------------------------- + + + dft BSSE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123229 2.888173 0.000000 0.000003 0.000008 0.000000 + 2 H 1.540771 3.590440 0.000000 0.000003 -0.000002 -0.000000 + 3 H 0.108978 1.081088 0.000000 -0.000018 0.000001 0.000000 + 4 O 0.109626 -2.639536 0.000000 0.000043 -0.000027 0.000000 + 5 H -0.779612 -3.272082 -1.443083 -0.000016 0.000010 -0.000005 + 6 H -0.779612 -3.272082 1.443083 -0.000016 0.000010 0.000005 + + + + BSSE error = 0.000114908744 + Supermolecular energy = -152.860112942348 + Corrected energy = -152.859998033604 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -152.85999803 -3.9D-08 0.00001 0.00001 0.00333 0.00663 106.1 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95576 0.00000 + 2 Stretch 1 3 0.96413 0.00001 + 3 Stretch 3 4 1.96887 0.00001 + 4 Stretch 4 5 0.95741 0.00001 + 5 Stretch 4 6 0.95741 0.00001 + 6 Bend 1 3 4 172.68772 0.00001 + 7 Bend 2 1 3 105.55919 -0.00000 + 8 Bend 3 4 5 110.45883 -0.00001 + 9 Bend 3 4 6 110.45883 -0.00001 + 10 Bend 5 4 6 105.80660 -0.00000 + 11 Torsion 1 3 4 5 58.35517 -0.00001 + 12 Torsion 1 3 4 6 -58.35517 0.00001 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + BSSE Energy Correction + ---------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 106.3 + Time prior to 1st pass: 106.4 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601121088 -1.89D+02 1.85D-05 7.07D-06 106.7 + d= 0,ls=0.0,diis 2 -152.8601128768 -7.68D-07 6.43D-06 3.24D-07 107.0 + d= 0,ls=0.0,diis 3 -152.8601128800 -3.18D-09 2.13D-06 3.76D-07 107.4 + d= 0,ls=0.0,diis 4 -152.8601129106 -3.07D-08 6.34D-07 3.08D-09 107.7 + d= 0,ls=0.0,diis 5 -152.8601129110 -3.71D-10 2.39D-07 1.51D-10 108.1 + + + Total DFT energy = -152.860112911011 + One electron energy = -282.494890117457 + Coulomb energy = 111.694655061312 + Exchange-Corr. energy = -18.599466801016 + Nuclear repulsion energy = 36.539588946149 + + Numeric. integr. density = 19.999999999532 + + Total iterative time = 1.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00372299 y = 0.05884844 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 284.708577136067 -0.561264591544 0.000000000000 + -0.561264591544 8.259110410578 0.000000000000 + 0.000000000000 0.000000000000 284.572755579119 + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06509511 1.52891173 0.00000000 + 2 H 1.0000 0.81588833 1.89950877 0.00000000 + 3 H 1.0000 0.05672268 0.57251054 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05762276 -1.39627408 0.00000000 + 2 H 1.0000 -0.41221720 -1.73202054 -0.76363741 + 3 H 1.0000 -0.41221720 -1.73202054 0.76363741 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 108.2 + Time prior to 1st pass: 108.2 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264767764 -8.56D+01 1.09D-05 2.51D-06 108.4 + d= 0,ls=0.0,diis 2 -76.4264770531 -2.77D-07 1.82D-06 3.52D-08 108.5 + d= 0,ls=0.0,diis 3 -76.4264770588 -5.68D-09 5.12D-07 1.25D-09 108.6 + d= 0,ls=0.0,diis 4 -76.4264770589 -1.53D-10 1.33D-07 3.65D-10 108.7 + + + Total DFT energy = -76.426477058949 + One electron energy = -123.035525665642 + Coulomb energy = 46.735189302745 + Exchange-Corr. energy = -9.292588207780 + Nuclear repulsion energy = 9.166447511728 + + Numeric. integr. density = 10.000000013637 + + Total iterative time = 0.4s + + + + center of mass + -------------- + x = -0.01697146 y = 2.82727881 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.717208962833 -0.874037439782 0.000000000000 + -0.874037439782 2.644191150150 0.000000000000 + 0.000000000000 0.000000000000 6.361400112983 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 108.8 + Time prior to 1st pass: 108.8 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.47 114473911 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265916607 -8.56D+01 1.13D-05 2.98D-06 109.2 + d= 0,ls=0.0,diis 2 -76.4265919628 -3.02D-07 3.55D-06 1.24D-07 109.5 + d= 0,ls=0.0,diis 3 -76.4265919640 -1.12D-09 1.38D-06 1.50D-07 109.9 + d= 0,ls=0.0,diis 4 -76.4265919761 -1.21D-08 3.18D-07 6.05D-10 110.3 + d= 0,ls=0.0,diis 5 -76.4265919762 -7.82D-11 6.35D-08 3.41D-11 110.7 + + + Total DFT energy = -76.426591976159 + One electron energy = -123.037291828526 + Coulomb energy = 46.737194260360 + Exchange-Corr. energy = -9.292941919720 + Nuclear repulsion energy = 9.166447511728 + + Numeric. integr. density = 10.000000014630 + + Total iterative time = 1.9s + + + + center of mass + -------------- + x = -0.01697146 y = 2.82727881 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.717208962833 -0.874037439782 0.000000000000 + -0.874037439782 2.644191150150 0.000000000000 + 0.000000000000 0.000000000000 6.361400112983 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 110.8 + Time prior to 1st pass: 110.8 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265296088 -8.56D+01 1.86D-05 3.93D-06 110.9 + d= 0,ls=0.0,diis 2 -76.4265300134 -4.05D-07 2.27D-06 6.57D-08 111.0 + d= 0,ls=0.0,diis 3 -76.4265300224 -9.08D-09 1.09D-06 2.26D-09 111.1 + d= 0,ls=0.0,diis 4 -76.4265300229 -4.18D-10 3.87D-07 3.55D-10 111.2 + + + Total DFT energy = -76.426530022856 + One electron energy = -123.077748699586 + Coulomb energy = 46.756263806843 + Exchange-Corr. energy = -9.295089358639 + Nuclear repulsion energy = 9.190044228527 + + Numeric. integr. density = 10.000000014521 + + Total iterative time = 0.4s + + + + center of mass + -------------- + x = 0.00952548 y = -2.70958192 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.918059390680 -1.008390567118 0.000000000000 + -1.008390567118 5.608596763053 0.000000000000 + 0.000000000000 0.000000000000 2.131724186207 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 111.3 + Time prior to 1st pass: 111.3 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.47 114473911 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266400409 -8.56D+01 1.43D-05 4.14D-06 111.7 + d= 0,ls=0.0,diis 2 -76.4266405215 -4.81D-07 5.31D-06 1.73D-07 112.1 + d= 0,ls=0.0,diis 3 -76.4266405263 -4.80D-09 1.70D-06 1.80D-07 112.5 + d= 0,ls=0.0,diis 4 -76.4266405410 -1.46D-08 6.17D-07 2.20D-09 113.0 + d= 0,ls=0.0,diis 5 -76.4266405413 -2.89D-10 2.31D-07 9.86D-11 113.4 + + + Total DFT energy = -76.426640541254 + One electron energy = -123.079251495840 + Coulomb energy = 46.757978725111 + Exchange-Corr. energy = -9.295411999052 + Nuclear repulsion energy = 9.190044228527 + + Numeric. integr. density = 10.000000015039 + + Total iterative time = 2.0s + + + + center of mass + -------------- + x = 0.00952548 y = -2.70958192 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.918059390680 -1.008390567118 0.000000000000 + -1.008390567118 5.608596763053 0.000000000000 + 0.000000000000 0.000000000000 2.131724186207 + + BSSE error = 0.000114917210 + Supermolecular energy = -152.860112911011 + Corrected energy = -152.859997993801 + + Line search: + step= 1.00 grad=-4.9D-08 hess= 8.9D-08 energy= -152.859998 mode=accept + new step= 1.00 predicted energy= -152.859998 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06509511 1.52891173 0.00000000 + 2 H 1.0000 0.81588833 1.89950877 0.00000000 + 3 H 1.0000 0.05672268 0.57251054 0.00000000 + 4 O 8.0000 0.05762276 -1.39627408 0.00000000 + 5 H 1.0000 -0.41221720 -1.73202054 -0.76363741 + 6 H 1.0000 -0.41221720 -1.73202054 0.76363741 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5395889461 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0219250094 0.1305412183 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + BSSE Correction to Energy Gradient + ---------------------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 113.7 + Time prior to 1st pass: 113.7 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601129110 -1.89D+02 5.61D-08 2.72D-11 114.0 + d= 0,ls=0.0,diis 2 -152.8601129110 -2.30D-11 2.63D-08 3.93D-11 114.3 + + + Total DFT energy = -152.860112911028 + One electron energy = -282.494886886143 + Coulomb energy = 111.694651441742 + Exchange-Corr. energy = -18.599466412778 + Nuclear repulsion energy = 36.539588946149 + + Numeric. integr. density = 19.999999999532 + + Total iterative time = 0.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00372299 y = 0.05884844 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 284.708577136067 -0.561264591544 0.000000000000 + -0.561264591544 8.259110410578 0.000000000000 + 0.000000000000 0.000000000000 284.572755579119 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" 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name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 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angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123012 2.889224 0.000000 0.000027 0.000003 0.000000 + 2 H 1.541805 3.589551 0.000000 -0.000002 0.000011 0.000000 + 3 H 0.107190 1.081888 0.000000 -0.000028 0.000094 0.000000 + 4 O 0.108891 -2.638575 0.000000 0.000027 -0.000077 0.000000 + 5 H -0.778978 -3.273044 -1.443065 -0.000012 -0.000015 0.000011 + 6 H -0.778978 -3.273044 1.443065 -0.000012 -0.000015 -0.000011 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.65 | + ---------------------------------------- + | WALL | 0.01 | 0.65 | + ---------------------------------------- + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06509511 1.52891173 0.00000000 + 2 H 1.0000 0.81588833 1.89950877 0.00000000 + 3 H 1.0000 0.05672268 0.57251054 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05762276 -1.39627408 0.00000000 + 2 H 1.0000 -0.41221720 -1.73202054 -0.76363741 + 3 H 1.0000 -0.41221720 -1.73202054 0.76363741 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 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0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated 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that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard 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angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 116.0 + Time prior to 1st pass: 116.0 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264770590 -8.56D+01 7.80D-08 7.53D-11 116.1 + d= 0,ls=0.0,diis 2 -76.4264770590 2.57D-12 4.37D-08 1.10D-10 116.2 + + + Total DFT energy = -76.426477058973 + One electron energy = -123.035513216314 + Coulomb energy = 46.735175134811 + Exchange-Corr. energy = -9.292586489198 + Nuclear repulsion energy = 9.166447511728 + + Numeric. integr. density = 10.000000013637 + + Total iterative time = 0.2s + + + + center of mass + -------------- + x = -0.01697146 y = 2.82727881 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.717208962833 -0.874037439782 0.000000000000 + -0.874037439782 2.644191150150 0.000000000000 + 0.000000000000 0.000000000000 6.361400112983 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123012 2.889224 0.000000 0.000412 0.007885 -0.000000 + 2 H 1.541805 3.589551 0.000000 -0.001010 0.000016 -0.000000 + 3 H 0.107190 1.081888 0.000000 0.000598 -0.007901 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.07 | + ---------------------------------------- + | WALL | 0.00 | 0.07 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 116.8 + Time prior to 1st pass: 116.8 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.47 114474775 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265919762 -8.56D+01 1.62D-08 2.13D-13 117.2 + d= 0,ls=0.0,diis 2 -76.4265919762 3.27D-13 4.43D-09 2.25D-14 117.6 + + + Total DFT energy = -76.426591976163 + One electron energy = -123.037293103840 + Coulomb energy = 46.737195752407 + Exchange-Corr. energy = -9.292942136458 + Nuclear repulsion energy = 9.166447511728 + + Numeric. integr. density = 10.000000014630 + + Total iterative time = 0.8s + + + + center of mass + -------------- + x = -0.01697146 y = 2.82727881 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.717208962833 -0.874037439782 0.000000000000 + -0.874037439782 2.644191150150 0.000000000000 + 0.000000000000 0.000000000000 6.361400112983 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123012 2.889224 0.000000 0.000435 0.007870 -0.000000 + 2 H 1.541805 3.589551 0.000000 -0.001025 0.000023 0.000000 + 3 H 0.107190 1.081888 0.000000 0.000594 -0.007831 -0.000000 + 4 bqO 0.108891 -2.638575 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.778978 -3.273044 -1.443065 0.000000 -0.000004 0.000001 + 6 bqH -0.778978 -3.273044 1.443065 0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.92 | + ---------------------------------------- + | WALL | 0.01 | 0.92 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 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value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 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0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 119.5 + Time prior to 1st pass: 119.5 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265300229 -8.56D+01 1.58D-07 1.22D-10 119.6 + d= 0,ls=0.0,diis 2 -76.4265300229 3.60D-12 5.91D-08 1.81D-10 119.7 + + + Total DFT energy = -76.426530022889 + One electron energy = -123.077752229755 + Coulomb energy = 46.756267823821 + Exchange-Corr. energy = -9.295089845482 + Nuclear repulsion energy = 9.190044228527 + + Numeric. integr. density = 10.000000014521 + + Total iterative time = 0.2s + + + + center of mass + -------------- + x = 0.00952548 y = -2.70958192 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.918059390680 -1.008390567118 0.000000000000 + -1.008390567118 5.608596763053 0.000000000000 + 0.000000000000 0.000000000000 2.131724186207 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.108891 -2.638575 0.000000 0.000197 0.000141 0.000000 + 2 H -0.778978 -3.273044 -1.443065 -0.000098 -0.000070 -0.001202 + 3 H -0.778978 -3.273044 1.443065 -0.000098 -0.000070 0.001202 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.07 | + ---------------------------------------- + | WALL | 0.00 | 0.07 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 120.3 + Time prior to 1st pass: 120.3 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.47 114474775 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266405413 -8.56D+01 4.07D-08 1.09D-12 120.7 + d= 0,ls=0.0,diis 2 -76.4266405413 -2.98D-13 1.48D-08 1.62D-13 121.1 + + + Total DFT energy = -76.426640541270 + One electron energy = -123.079250319948 + Coulomb energy = 46.757977332767 + Exchange-Corr. energy = -9.295411782615 + Nuclear repulsion energy = 9.190044228527 + + Numeric. integr. density = 10.000000015040 + + Total iterative time = 0.8s + + + + center of mass + -------------- + x = 0.00952548 y = -2.70958192 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.918059390680 -1.008390567118 0.000000000000 + -1.008390567118 5.608596763053 0.000000000000 + 0.000000000000 0.000000000000 2.131724186207 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 bqO -0.123012 2.889224 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.541805 3.589551 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.107190 1.081888 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.108891 -2.638575 0.000000 0.000186 0.000139 0.000000 + 5 H -0.778978 -3.273044 -1.443065 -0.000096 -0.000090 -0.001194 + 6 H -0.778978 -3.273044 1.443065 -0.000096 -0.000090 0.001194 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.93 | + ---------------------------------------- + | WALL | 0.01 | 0.93 | + ---------------------------------------- + + + dft BSSE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123012 2.889224 0.000000 0.000006 0.000007 0.000000 + 2 H 1.541805 3.589551 0.000000 0.000003 -0.000003 -0.000000 + 3 H 0.107190 1.081888 0.000000 -0.000022 0.000002 0.000000 + 4 O 0.108891 -2.638575 0.000000 0.000041 -0.000023 0.000000 + 5 H -0.778978 -3.273044 -1.443065 -0.000014 0.000009 0.000002 + 6 H -0.778978 -3.273044 1.443065 -0.000014 0.000009 -0.000002 + + + + BSSE error = 0.000114917189 + Supermolecular energy = -152.860112911028 + Corrected energy = -152.859997993839 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -152.85999799 4.0D-08 0.00001 0.00001 0.00078 0.00179 122.9 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95576 0.00000 + 2 Stretch 1 3 0.96413 0.00000 + 3 Stretch 3 4 1.96878 0.00001 + 4 Stretch 4 5 0.95740 0.00000 + 5 Stretch 4 6 0.95740 0.00000 + 6 Bend 1 3 4 172.76746 0.00001 + 7 Bend 2 1 3 105.55595 -0.00000 + 8 Bend 3 4 5 110.51550 -0.00001 + 9 Bend 3 4 6 110.51550 -0.00001 + 10 Bend 5 4 6 105.80585 -0.00000 + 11 Torsion 1 3 4 5 58.38909 -0.00001 + 12 Torsion 1 3 4 6 -58.38909 0.00001 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + BSSE Energy Correction + ---------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 123.1 + Time prior to 1st pass: 123.1 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601103212 -1.89D+02 3.14D-05 2.25D-05 123.4 + d= 0,ls=0.0,diis 2 -152.8601127325 -2.41D-06 1.20D-05 1.08D-06 123.8 + d= 0,ls=0.0,diis 3 -152.8601127420 -9.42D-09 4.04D-06 1.24D-06 124.1 + d= 0,ls=0.0,diis 4 -152.8601128436 -1.02D-07 1.13D-06 9.90D-09 124.4 + d= 0,ls=0.0,diis 5 -152.8601128448 -1.21D-09 4.28D-07 5.82D-10 124.7 + d= 0,ls=0.0,diis 6 -152.8601128449 -6.12D-11 8.53D-08 1.41D-10 125.1 + + + Total DFT energy = -152.860112844881 + One electron energy = -282.494650541311 + Coulomb energy = 111.694705484429 + Exchange-Corr. energy = -18.599476453688 + Nuclear repulsion energy = 36.539308665689 + + Numeric. integr. density = 19.999999999487 + + Total iterative time = 2.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00420578 y = 0.06035558 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 284.720217923480 -0.642234189980 0.000000000000 + -0.642234189980 8.253228633943 0.000000000000 + 0.000000000000 0.000000000000 284.578493201719 + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06489001 1.52982867 0.00000000 + 2 H 1.0000 0.81677606 1.89881069 0.00000000 + 3 H 1.0000 0.05526615 0.57321467 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05680361 -1.39527414 0.00000000 + 2 H 1.0000 -0.41162577 -1.73298201 -0.76363838 + 3 H 1.0000 -0.41162577 -1.73298201 0.76363838 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 125.2 + Time prior to 1st pass: 125.2 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264764018 -8.56D+01 1.71D-05 6.20D-06 125.3 + d= 0,ls=0.0,diis 2 -76.4264770842 -6.82D-07 2.86D-06 8.66D-08 125.4 + d= 0,ls=0.0,diis 3 -76.4264770983 -1.40D-08 7.96D-07 2.52D-09 125.5 + d= 0,ls=0.0,diis 4 -76.4264770987 -3.75D-10 1.67D-07 3.32D-10 125.6 + + + Total DFT energy = -76.426477098651 + One electron energy = -123.035459072539 + Coulomb energy = 46.735139280359 + Exchange-Corr. energy = -9.292583052598 + Nuclear repulsion energy = 9.166425746127 + + Numeric. integr. density = 10.000000013636 + + Total iterative time = 0.4s + + + + center of mass + -------------- + x = -0.01668740 y = 2.82881829 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.713943389994 -0.875704015402 0.000000000000 + -0.875704015402 2.647469785551 0.000000000000 + 0.000000000000 0.000000000000 6.361413175545 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 125.8 + Time prior to 1st pass: 125.8 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.47 114473911 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265912538 -8.56D+01 1.82D-05 7.44D-06 126.1 + d= 0,ls=0.0,diis 2 -76.4265920071 -7.53D-07 5.69D-06 3.11D-07 126.6 + d= 0,ls=0.0,diis 3 -76.4265920096 -2.48D-09 2.18D-06 3.80D-07 126.9 + d= 0,ls=0.0,diis 4 -76.4265920403 -3.07D-08 4.97D-07 1.45D-09 127.3 + d= 0,ls=0.0,diis 5 -76.4265920405 -1.90D-10 9.81D-08 8.28D-11 127.7 + + + Total DFT energy = -76.426592040517 + One electron energy = -123.037240168690 + Coulomb energy = 46.737161168814 + Exchange-Corr. energy = -9.292938786768 + Nuclear repulsion energy = 9.166425746127 + + Numeric. integr. density = 10.000000014630 + + Total iterative time = 1.9s + + + + center of mass + -------------- + x = -0.01668740 y = 2.82881829 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.713943389994 -0.875704015402 0.000000000000 + -0.875704015402 2.647469785551 0.000000000000 + 0.000000000000 0.000000000000 6.361413175545 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 127.8 + Time prior to 1st pass: 127.8 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265284701 -8.56D+01 3.60D-05 1.47D-05 127.9 + d= 0,ls=0.0,diis 2 -76.4265299838 -1.51D-06 4.38D-06 2.46D-07 128.0 + d= 0,ls=0.0,diis 3 -76.4265300178 -3.40D-08 2.10D-06 8.00D-09 128.1 + d= 0,ls=0.0,diis 4 -76.4265300194 -1.57D-09 8.20D-07 8.48D-10 128.2 + d= 0,ls=0.0,diis 5 -76.4265300195 -1.35D-10 1.89D-07 3.67D-11 128.3 + + + Total DFT energy = -76.426530019526 + One electron energy = -123.077743738555 + Coulomb energy = 46.756252580931 + Exchange-Corr. energy = -9.295087939310 + Nuclear repulsion energy = 9.190049077408 + + Numeric. integr. density = 10.000000014521 + + Total iterative time = 0.5s + + + + center of mass + -------------- + x = 0.00827584 y = -2.70810713 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.926513946588 -1.011236374246 0.000000000000 + -1.011236374246 5.600147087790 0.000000000000 + 0.000000000000 0.000000000000 2.131707678674 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 128.4 + Time prior to 1st pass: 128.5 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.47 114473911 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266386117 -8.56D+01 2.60D-05 1.53D-05 128.8 + d= 0,ls=0.0,diis 2 -76.4266403156 -1.70D-06 1.03D-05 6.65D-07 129.2 + d= 0,ls=0.0,diis 3 -76.4266403307 -1.50D-08 3.36D-06 7.09D-07 129.6 + d= 0,ls=0.0,diis 4 -76.4266403884 -5.77D-08 1.16D-06 7.38D-09 130.0 + d= 0,ls=0.0,diis 5 -76.4266403894 -1.00D-09 4.37D-07 3.55D-10 130.4 + d= 0,ls=0.0,diis 6 -76.4266403895 -5.88D-11 1.01D-07 4.10D-12 130.8 + + + Total DFT energy = -76.426640389457 + One electron energy = -123.079254539303 + Coulomb energy = 46.757976517202 + Exchange-Corr. energy = -9.295411444764 + Nuclear repulsion energy = 9.190049077408 + + Numeric. integr. density = 10.000000015117 + + Total iterative time = 2.3s + + + + center of mass + -------------- + x = 0.00827584 y = -2.70810713 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.926513946588 -1.011236374246 0.000000000000 + -1.011236374246 5.600147087790 0.000000000000 + 0.000000000000 0.000000000000 2.131707678674 + + BSSE error = 0.000114941866 + Supermolecular energy = -152.860112844881 + Corrected energy = -152.859997903015 + + Line search: + step= 1.00 grad=-8.3D-08 hess= 1.7D-07 energy= -152.859998 mode=accept + new step= 1.00 predicted energy= -152.859998 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06489001 1.52982867 0.00000000 + 2 H 1.0000 0.81677606 1.89881069 0.00000000 + 3 H 1.0000 0.05526615 0.57321467 0.00000000 + 4 O 8.0000 0.05680361 -1.39527414 0.00000000 + 5 H 1.0000 -0.41162577 -1.73298201 -0.76363838 + 6 H 1.0000 -0.41162577 -1.73298201 0.76363838 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5393086657 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0300476342 0.1558978000 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + BSSE Correction to Energy Gradient + ---------------------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 131.1 + Time prior to 1st pass: 131.1 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601128449 -1.89D+02 5.08D-08 5.21D-12 131.4 + d= 0,ls=0.0,diis 2 -152.8601128449 2.64D-12 1.13D-08 6.23D-12 131.7 + + + Total DFT energy = -152.860112844894 + One electron energy = -282.494625549782 + Coulomb energy = 111.694677082867 + Exchange-Corr. energy = -18.599473043669 + Nuclear repulsion energy = 36.539308665689 + + Numeric. integr. density = 19.999999999487 + + Total iterative time = 0.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00420578 y = 0.06035558 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 284.720217923480 -0.642234189980 0.000000000000 + -0.642234189980 8.253228633943 0.000000000000 + 0.000000000000 0.000000000000 284.578493201719 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.122624 2.890957 0.000000 0.000022 0.000005 0.000000 + 2 H 1.543483 3.588232 0.000000 0.000004 0.000010 0.000000 + 3 H 0.104438 1.083219 0.000000 -0.000027 0.000088 0.000000 + 4 O 0.107343 -2.636686 0.000000 0.000031 -0.000057 0.000000 + 5 H -0.777860 -3.274861 -1.443067 -0.000015 -0.000023 0.000012 + 6 H -0.777860 -3.274861 1.443067 -0.000015 -0.000023 -0.000012 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.65 | + ---------------------------------------- + | WALL | 0.01 | 0.65 | + ---------------------------------------- + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06489001 1.52982867 0.00000000 + 2 H 1.0000 0.81677606 1.89881069 0.00000000 + 3 H 1.0000 0.05526615 0.57321467 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05680361 -1.39527414 0.00000000 + 2 H 1.0000 -0.41162577 -1.73298201 -0.76363838 + 3 H 1.0000 -0.41162577 -1.73298201 0.76363838 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 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235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 133.4 + Time prior to 1st pass: 133.4 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264770987 -8.56D+01 7.41D-08 6.39D-11 133.5 + d= 0,ls=0.0,diis 2 -76.4264770987 3.33D-12 4.11D-08 1.01D-10 133.6 + + + Total DFT energy = -76.426477098677 + One electron energy = -123.035461577556 + Coulomb energy = 46.735142143860 + Exchange-Corr. energy = -9.292583411108 + Nuclear repulsion energy = 9.166425746127 + + Numeric. integr. density = 10.000000013636 + + Total iterative time = 0.2s + + + + center of mass + -------------- + x = -0.01668740 y = 2.82881829 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.713943389994 -0.875704015402 0.000000000000 + -0.875704015402 2.647469785551 0.000000000000 + 0.000000000000 0.000000000000 6.361413175545 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.122624 2.890957 0.000000 0.000413 0.007890 -0.000000 + 2 H 1.543483 3.588232 0.000000 -0.001005 0.000011 -0.000000 + 3 H 0.104438 1.083219 0.000000 0.000592 -0.007901 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.07 | + ---------------------------------------- + | WALL | 0.00 | 0.07 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 134.1 + Time prior to 1st pass: 134.2 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.47 114474775 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265920405 -8.56D+01 2.49D-08 5.08D-13 134.5 + d= 0,ls=0.0,diis 2 -76.4265920405 4.26D-14 6.72D-09 5.25D-14 134.9 + + + Total DFT energy = -76.426592040525 + One electron energy = -123.037242186542 + Coulomb energy = 46.737163534772 + Exchange-Corr. energy = -9.292939134883 + Nuclear repulsion energy = 9.166425746127 + + Numeric. integr. density = 10.000000014630 + + Total iterative time = 0.8s + + + + center of mass + -------------- + x = -0.01668740 y = 2.82881829 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.713943389994 -0.875704015402 0.000000000000 + -0.875704015402 2.647469785551 0.000000000000 + 0.000000000000 0.000000000000 6.361413175545 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 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242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 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value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.122624 2.890957 0.000000 0.000435 0.007875 -0.000000 + 2 H 1.543483 3.588232 0.000000 -0.001020 0.000018 0.000000 + 3 H 0.104438 1.083219 0.000000 0.000589 -0.007831 -0.000000 + 4 bqO 0.107343 -2.636686 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.777860 -3.274861 -1.443067 0.000000 -0.000004 0.000001 + 6 bqH -0.777860 -3.274861 1.443067 0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.92 | + ---------------------------------------- + | WALL | 0.01 | 0.92 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 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atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 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0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 136.9 + Time prior to 1st pass: 136.9 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265300195 -8.56D+01 7.78D-08 2.76D-11 137.0 + d= 0,ls=0.0,diis 2 -76.4265300195 6.11D-13 2.83D-08 4.39D-11 137.1 + + + Total DFT energy = -76.426530019529 + One electron energy = -123.077747282463 + Coulomb energy = 46.756256615714 + Exchange-Corr. energy = -9.295088430189 + Nuclear repulsion energy = 9.190049077408 + + Numeric. integr. density = 10.000000014521 + + Total iterative time = 0.2s + + + + center of mass + -------------- + x = 0.00827584 y = -2.70810713 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.926513946588 -1.011236374246 0.000000000000 + -1.011236374246 5.600147087790 0.000000000000 + 0.000000000000 0.000000000000 2.131707678674 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 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0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.107343 -2.636686 0.000000 0.000195 0.000141 0.000000 + 2 H -0.777860 -3.274861 -1.443067 -0.000097 -0.000070 -0.001202 + 3 H -0.777860 -3.274861 1.443067 -0.000097 -0.000070 0.001202 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.07 | + ---------------------------------------- + | WALL | 0.00 | 0.07 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 137.6 + Time prior to 1st pass: 137.6 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.47 114474775 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266403895 -8.56D+01 1.14D-08 1.03D-13 138.0 + d= 0,ls=0.0,diis 2 -76.4266403895 -1.14D-13 4.17D-09 1.11D-14 138.4 + + + Total DFT energy = -76.426640389458 + One electron energy = -123.079255050289 + Coulomb energy = 46.757977085565 + Exchange-Corr. energy = -9.295411502142 + Nuclear repulsion energy = 9.190049077408 + + Numeric. integr. density = 10.000000015117 + + Total iterative time = 0.8s + + + + center of mass + -------------- + x = 0.00827584 y = -2.70810713 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.926513946588 -1.011236374246 0.000000000000 + -1.011236374246 5.600147087790 0.000000000000 + 0.000000000000 0.000000000000 2.131707678674 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 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235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated 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line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 bqO -0.122624 2.890957 0.000000 -0.000002 0.000012 0.000000 + 2 bqH 1.543483 3.588232 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.104438 1.083219 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.107343 -2.636686 0.000000 0.000185 0.000139 0.000000 + 5 H -0.777860 -3.274861 -1.443067 -0.000096 -0.000090 -0.001194 + 6 H -0.777860 -3.274861 1.443067 -0.000096 -0.000090 0.001194 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.94 | + ---------------------------------------- + | WALL | 0.01 | 0.94 | + ---------------------------------------- + + + dft BSSE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.122624 2.890957 0.000000 0.000002 0.000009 0.000000 + 2 H 1.543483 3.588232 0.000000 0.000008 -0.000005 -0.000000 + 3 H 0.104438 1.083219 0.000000 -0.000022 -0.000004 -0.000000 + 4 O 0.107343 -2.636686 0.000000 0.000045 -0.000002 0.000000 + 5 H -0.777860 -3.274861 -1.443067 -0.000017 0.000001 0.000003 + 6 H -0.777860 -3.274861 1.443067 -0.000017 0.000001 -0.000003 + + + + BSSE error = 0.000114941848 + Supermolecular energy = -152.860112844894 + Corrected energy = -152.859997903046 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -152.85999790 9.1D-08 0.00002 0.00001 0.00134 0.00275 140.3 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95576 0.00001 + 2 Stretch 1 3 0.96413 0.00000 + 3 Stretch 3 4 1.96849 0.00000 + 4 Stretch 4 5 0.95740 0.00001 + 5 Stretch 4 6 0.95740 0.00001 + 6 Bend 1 3 4 172.88557 0.00002 + 7 Bend 2 1 3 105.55039 -0.00001 + 8 Bend 3 4 5 110.63123 -0.00001 + 9 Bend 3 4 6 110.63123 -0.00001 + 10 Bend 5 4 6 105.80613 -0.00001 + 11 Torsion 1 3 4 5 58.45994 -0.00001 + 12 Torsion 1 3 4 6 -58.45994 0.00001 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + BSSE Energy Correction + ---------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 140.5 + Time prior to 1st pass: 140.5 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601123950 -1.89D+02 1.20D-05 3.78D-06 140.8 + d= 0,ls=0.0,diis 2 -152.8601127867 -3.92D-07 5.22D-06 1.92D-07 141.2 + d= 0,ls=0.0,diis 3 -152.8601127881 -1.39D-09 1.82D-06 2.22D-07 141.5 + d= 0,ls=0.0,diis 4 -152.8601128062 -1.81D-08 4.86D-07 1.57D-09 141.8 + d= 0,ls=0.0,diis 5 -152.8601128064 -2.04D-10 1.76D-07 1.31D-10 142.2 + + + Total DFT energy = -152.860112806442 + One electron energy = -282.494837504768 + Coulomb energy = 111.694861820966 + Exchange-Corr. energy = -18.599486914680 + Nuclear repulsion energy = 36.539349792041 + + Numeric. integr. density = 19.999999998711 + + Total iterative time = 1.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00450537 y = 0.06094516 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 284.724014970157 -0.690221585323 0.000000000000 + -0.690221585323 8.249423138125 0.000000000000 + 0.000000000000 0.000000000000 284.578411725384 + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06478911 1.53016541 0.00000000 + 2 H 1.0000 0.81702790 1.89877669 0.00000000 + 3 H 1.0000 0.05497299 0.57350698 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05632168 -1.39486102 0.00000000 + 2 H 1.0000 -0.41141459 -1.73348609 -0.76364170 + 3 H 1.0000 -0.41141459 -1.73348609 0.76364170 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 142.4 + Time prior to 1st pass: 142.4 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264771337 -8.56D+01 3.96D-06 3.35D-07 142.5 + d= 0,ls=0.0,diis 2 -76.4264771706 -3.68D-08 6.68D-07 4.71D-09 142.6 + d= 0,ls=0.0,diis 3 -76.4264771713 -7.53D-10 1.92D-07 2.39D-10 142.7 + + + Total DFT energy = -76.426477171327 + One electron energy = -123.035493480255 + Coulomb energy = 46.735129743326 + Exchange-Corr. energy = -9.292581939907 + Nuclear repulsion energy = 9.166468505509 + + Numeric. integr. density = 10.000000013631 + + Total iterative time = 0.3s + + + + center of mass + -------------- + x = -0.01652244 y = 2.82941074 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.713166856227 -0.876120346848 0.000000000000 + -0.876120346848 2.648185563457 0.000000000000 + 0.000000000000 0.000000000000 6.361352419684 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 142.8 + Time prior to 1st pass: 142.8 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.47 114473911 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265920673 -8.56D+01 6.72D-06 4.52D-07 143.2 + d= 0,ls=0.0,diis 2 -76.4265921121 -4.48D-08 1.63D-06 2.53D-08 143.6 + d= 0,ls=0.0,diis 3 -76.4265921121 7.17D-11 6.13D-07 3.16D-08 144.0 + + + Total DFT energy = -76.426592112068 + One electron energy = -123.036948314789 + Coulomb energy = 46.736780048288 + Exchange-Corr. energy = -9.292892351076 + Nuclear repulsion energy = 9.166468505509 + + Numeric. integr. density = 10.000000014633 + + Total iterative time = 1.2s + + + + center of mass + -------------- + x = -0.01652244 y = 2.82941074 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.713166856227 -0.876120346848 0.000000000000 + -0.876120346848 2.648185563457 0.000000000000 + 0.000000000000 0.000000000000 6.361352419684 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 144.1 + Time prior to 1st pass: 144.1 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265296644 -8.56D+01 1.71D-05 3.33D-06 144.2 + d= 0,ls=0.0,diis 2 -76.4265300071 -3.43D-07 2.09D-06 5.58D-08 144.3 + d= 0,ls=0.0,diis 3 -76.4265300148 -7.69D-09 1.00D-06 2.10D-09 144.5 + d= 0,ls=0.0,diis 4 -76.4265300152 -3.54D-10 3.31D-07 4.69D-10 144.6 + + + Total DFT energy = -76.426530015181 + One electron energy = -123.077971415872 + Coulomb energy = 46.756384110795 + Exchange-Corr. energy = -9.295103427559 + Nuclear repulsion energy = 9.190160717454 + + Numeric. integr. density = 10.000000014539 + + Total iterative time = 0.4s + + + + center of mass + -------------- + x = 0.00751171 y = -2.70752042 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.930515939460 -1.012482537388 0.000000000000 + -1.012482537388 5.596035763563 0.000000000000 + 0.000000000000 0.000000000000 2.131525320125 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 144.7 + Time prior to 1st pass: 144.7 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.47 114473911 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266399437 -8.56D+01 1.15D-05 3.37D-06 145.1 + d= 0,ls=0.0,diis 2 -76.4266402977 -3.54D-07 4.88D-06 1.50D-07 145.5 + d= 0,ls=0.0,diis 3 -76.4266403004 -2.64D-09 1.62D-06 1.65D-07 145.8 + d= 0,ls=0.0,diis 4 -76.4266403138 -1.34D-08 5.38D-07 1.44D-09 146.2 + d= 0,ls=0.0,diis 5 -76.4266403140 -2.04D-10 2.00D-07 7.50D-11 146.6 + + + Total DFT energy = -76.426640313959 + One electron energy = -123.079457150878 + Coulomb energy = 46.758079493419 + Exchange-Corr. energy = -9.295423373954 + Nuclear repulsion energy = 9.190160717454 + + Numeric. integr. density = 10.000000015144 + + Total iterative time = 1.9s + + + + center of mass + -------------- + x = 0.00751171 y = -2.70752042 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.930515939460 -1.012482537388 0.000000000000 + -1.012482537388 5.596035763563 0.000000000000 + 0.000000000000 0.000000000000 2.131525320125 + + BSSE error = 0.000114940741 + Supermolecular energy = -152.860112806442 + Corrected energy = -152.859997865701 + + Line search: + step= 1.00 grad=-3.8D-08 hess= 7.5D-08 energy= -152.859998 mode=accept + new step= 1.00 predicted energy= -152.859998 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06478911 1.53016541 0.00000000 + 2 H 1.0000 0.81702790 1.89877669 0.00000000 + 3 H 1.0000 0.05497299 0.57350698 0.00000000 + 4 O 8.0000 0.05632168 -1.39486102 0.00000000 + 5 H 1.0000 -0.41141459 -1.73348609 -0.76364170 + 6 H 1.0000 -0.41141459 -1.73348609 0.76364170 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5393497920 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0350879391 0.1658170570 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + BSSE Correction to Energy Gradient + ---------------------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 146.9 + Time prior to 1st pass: 146.9 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601128064 -1.89D+02 6.31D-08 3.56D-11 147.2 + d= 0,ls=0.0,diis 2 -152.8601128065 -5.41D-11 2.67D-08 5.13D-11 147.6 + + + Total DFT energy = -152.860112806454 + One electron energy = -282.494837957099 + Coulomb energy = 111.694862473778 + Exchange-Corr. energy = -18.599487115174 + Nuclear repulsion energy = 36.539349792041 + + Numeric. integr. density = 19.999999998711 + + Total iterative time = 0.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00450537 y = 0.06094516 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 284.724014970157 -0.690221585323 0.000000000000 + -0.690221585323 8.249423138125 0.000000000000 + 0.000000000000 0.000000000000 284.578411725384 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.122434 2.891593 0.000000 0.000024 0.000002 0.000000 + 2 H 1.543959 3.588168 0.000000 0.000001 0.000007 0.000000 + 3 H 0.103884 1.083771 0.000000 -0.000023 0.000091 0.000000 + 4 O 0.106433 -2.635905 0.000000 0.000014 -0.000056 0.000000 + 5 H -0.777461 -3.275814 -1.443074 -0.000008 -0.000022 0.000019 + 6 H -0.777461 -3.275814 1.443074 -0.000008 -0.000022 -0.000019 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.65 | + ---------------------------------------- + | WALL | 0.01 | 0.65 | + ---------------------------------------- + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06478911 1.53016541 0.00000000 + 2 H 1.0000 0.81702790 1.89877669 0.00000000 + 3 H 1.0000 0.05497299 0.57350698 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05632168 -1.39486102 0.00000000 + 2 H 1.0000 -0.41141459 -1.73348609 -0.76364170 + 3 H 1.0000 -0.41141459 -1.73348609 0.76364170 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 149.3 + Time prior to 1st pass: 149.3 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264771713 -8.56D+01 9.66D-08 1.05D-10 149.4 + d= 0,ls=0.0,diis 2 -76.4264771713 3.88D-12 5.19D-08 1.57D-10 149.5 + + + Total DFT energy = -76.426477171345 + One electron energy = -123.035489294530 + Coulomb energy = 46.735124976092 + Exchange-Corr. energy = -9.292581358416 + Nuclear repulsion energy = 9.166468505509 + + Numeric. integr. density = 10.000000013631 + + Total iterative time = 0.2s + + + + center of mass + -------------- + x = -0.01652244 y = 2.82941074 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.713166856227 -0.876120346848 0.000000000000 + -0.876120346848 2.648185563457 0.000000000000 + 0.000000000000 0.000000000000 6.361352419684 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.122434 2.891593 0.000000 0.000419 0.007887 -0.000000 + 2 H 1.543959 3.588168 0.000000 -0.001009 0.000009 -0.000000 + 3 H 0.103884 1.083771 0.000000 0.000589 -0.007896 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.07 | + ---------------------------------------- + | WALL | 0.00 | 0.07 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 150.1 + Time prior to 1st pass: 150.1 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.47 114474775 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265921146 -8.56D+01 1.29D-07 5.53D-11 150.4 + d= 0,ls=0.0,diis 2 -76.4265921146 -4.18D-12 2.74D-08 5.31D-11 150.8 + + + Total DFT energy = -76.426592114631 + One electron energy = -123.037302004154 + Coulomb energy = 46.737182897679 + Exchange-Corr. energy = -9.292941513666 + Nuclear repulsion energy = 9.166468505509 + + Numeric. integr. density = 10.000000014633 + + Total iterative time = 0.8s + + + + center of mass + -------------- + x = -0.01652244 y = 2.82941074 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.713166856227 -0.876120346848 0.000000000000 + -0.876120346848 2.648185563457 0.000000000000 + 0.000000000000 0.000000000000 6.361352419684 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.122434 2.891593 0.000000 0.000442 0.007872 -0.000000 + 2 H 1.543959 3.588168 0.000000 -0.001023 0.000015 0.000000 + 3 H 0.103884 1.083771 0.000000 0.000586 -0.007826 -0.000000 + 4 bqO 0.106433 -2.635905 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.777461 -3.275814 -1.443074 0.000000 -0.000004 0.000001 + 6 bqH -0.777461 -3.275814 1.443074 0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.92 | + ---------------------------------------- + | WALL | 0.01 | 0.92 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 152.7 + Time prior to 1st pass: 152.8 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265300152 -8.56D+01 1.74D-07 1.45D-10 152.9 + d= 0,ls=0.0,diis 2 -76.4265300152 2.30D-12 6.42D-08 2.05D-10 153.0 + + + Total DFT energy = -76.426530015220 + One electron energy = -123.077965683920 + Coulomb energy = 46.756377576230 + Exchange-Corr. energy = -9.295102624984 + Nuclear repulsion energy = 9.190160717454 + + Numeric. integr. density = 10.000000014539 + + Total iterative time = 0.2s + + + + center of mass + -------------- + x = 0.00751171 y = -2.70752042 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.930515939460 -1.012482537388 0.000000000000 + -1.012482537388 5.596035763563 0.000000000000 + 0.000000000000 0.000000000000 2.131525320125 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.106433 -2.635905 0.000000 0.000179 0.000130 0.000000 + 2 H -0.777461 -3.275814 -1.443074 -0.000090 -0.000065 -0.001195 + 3 H -0.777461 -3.275814 1.443074 -0.000090 -0.000065 0.001195 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.07 | + ---------------------------------------- + | WALL | 0.00 | 0.07 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 153.6 + Time prior to 1st pass: 153.6 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.47 114474775 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266403140 -8.56D+01 3.84D-08 9.56D-13 154.0 + d= 0,ls=0.0,diis 2 -76.4266403140 -6.25D-13 1.51D-08 1.30D-13 154.4 + + + Total DFT energy = -76.426640313972 + One electron energy = -123.079456274012 + Coulomb energy = 46.758078453867 + Exchange-Corr. energy = -9.295423211281 + Nuclear repulsion energy = 9.190160717454 + + Numeric. integr. density = 10.000000015144 + + Total iterative time = 0.8s + + + + center of mass + -------------- + x = 0.00751171 y = -2.70752042 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.930515939460 -1.012482537388 0.000000000000 + -1.012482537388 5.596035763563 0.000000000000 + 0.000000000000 0.000000000000 2.131525320125 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 bqO -0.122434 2.891593 0.000000 -0.000002 0.000012 0.000000 + 2 bqH 1.543959 3.588168 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.103884 1.083771 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.106433 -2.635905 0.000000 0.000169 0.000128 0.000000 + 5 H -0.777461 -3.275814 -1.443074 -0.000088 -0.000084 -0.001187 + 6 H -0.777461 -3.275814 1.443074 -0.000088 -0.000084 0.001187 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.93 | + ---------------------------------------- + | WALL | 0.01 | 0.93 | + ---------------------------------------- + + + dft BSSE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.122434 2.891593 0.000000 0.000003 0.000005 0.000000 + 2 H 1.543959 3.588168 0.000000 0.000005 -0.000007 -0.000000 + 3 H 0.103884 1.083771 0.000000 -0.000017 -0.000000 -0.000000 + 4 O 0.106433 -2.635905 0.000000 0.000029 -0.000001 0.000000 + 5 H -0.777461 -3.275814 -1.443074 -0.000010 0.000001 0.000010 + 6 H -0.777461 -3.275814 1.443074 -0.000010 0.000001 -0.000010 + + + + BSSE error = 0.000114943286 + Supermolecular energy = -152.860112806454 + Corrected energy = -152.859997863168 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -152.85999786 4.0D-08 0.00001 0.00001 0.00052 0.00095 156.2 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95576 0.00000 + 2 Stretch 1 3 0.96413 -0.00000 + 3 Stretch 3 4 1.96837 -0.00000 + 4 Stretch 4 5 0.95739 -0.00000 + 5 Stretch 4 6 0.95739 -0.00000 + 6 Bend 1 3 4 172.90364 0.00001 + 7 Bend 2 1 3 105.54996 -0.00001 + 8 Bend 3 4 5 110.69307 -0.00000 + 9 Bend 3 4 6 110.69307 -0.00000 + 10 Bend 5 4 6 105.80873 -0.00001 + 11 Torsion 1 3 4 5 58.49957 -0.00001 + 12 Torsion 1 3 4 6 -58.49957 0.00001 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + Restricting overall step due to uphill motion. alpha= 0.90 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + BSSE Energy Correction + ---------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 156.4 + Time prior to 1st pass: 156.4 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601124956 -1.89D+02 1.28D-05 2.57D-06 156.8 + d= 0,ls=0.0,diis 2 -152.8601127598 -2.64D-07 4.42D-06 1.23D-07 157.1 + d= 0,ls=0.0,diis 3 -152.8601127610 -1.20D-09 1.68D-06 1.43D-07 157.5 + d= 0,ls=0.0,diis 4 -152.8601127726 -1.16D-08 4.42D-07 7.46D-10 157.8 + d= 0,ls=0.0,diis 5 -152.8601127727 -1.09D-10 1.27D-07 1.03D-10 158.2 + + + Total DFT energy = -152.860112772684 + One electron energy = -282.494946863087 + Coulomb energy = 111.695052900484 + Exchange-Corr. energy = -18.599485864084 + Nuclear repulsion energy = 36.539267054003 + + Numeric. integr. density = 19.999999999736 + + Total iterative time = 1.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00485182 y = 0.06124119 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 284.724462069002 -0.743494467819 0.000000000000 + -0.743494467819 8.245136452862 0.000000000000 + 0.000000000000 0.000000000000 284.573900253037 + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06470203 1.53029235 0.00000000 + 2 H 1.0000 0.81698229 1.89922175 0.00000000 + 3 H 1.0000 0.05533799 0.57366660 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05579396 -1.39461145 0.00000000 + 2 H 1.0000 -0.41135397 -1.73397669 -0.76367226 + 3 H 1.0000 -0.41135397 -1.73397669 0.76367226 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 158.4 + Time prior to 1st pass: 158.4 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.51 114514439 + Stack Space remaining (MW): 123.88 123882796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264770655 -8.56D+01 3.16D-06 2.08D-07 158.5 + d= 0,ls=0.0,diis 2 -76.4264770884 -2.29D-08 5.41D-07 2.90D-09 158.6 + d= 0,ls=0.0,diis 3 -76.4264770888 -4.63D-10 1.50D-07 1.57D-10 158.7 + + + Total DFT energy = -76.426477088832 + One electron energy = -123.035505619957 + Coulomb energy = 46.735166851182 + Exchange-Corr. energy = -9.292585809931 + Nuclear repulsion energy = 9.166447489875 + + Numeric. integr. density = 10.000000013635 + + Total iterative time = 0.3s + + + + center of mass + -------------- + x = -0.01634253 y = 2.82968772 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.713869349763 -0.875957433048 0.000000000000 + -0.875957433048 2.647524712149 0.000000000000 + 0.000000000000 0.000000000000 6.361394061912 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 158.8 + Time prior to 1st pass: 158.8 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.47 114474175 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265919898 -8.56D+01 8.28D-06 2.69D-07 159.2 + d= 0,ls=0.0,diis 2 -76.4265920198 -2.99D-08 8.21D-07 4.41D-09 159.6 + d= 0,ls=0.0,diis 3 -76.4265920204 -6.17D-10 1.75D-07 1.22D-09 159.9 + + + Total DFT energy = -76.426592020385 + One electron energy = -123.037356902510 + Coulomb energy = 46.737268725709 + Exchange-Corr. energy = -9.292951333459 + Nuclear repulsion energy = 9.166447489875 + + Numeric. integr. density = 10.000000014690 + + Total iterative time = 1.2s + + + + center of mass + -------------- + x = -0.01634253 y = 2.82968772 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.713869349763 -0.875957433048 0.000000000000 + -0.875957433048 2.647524712149 0.000000000000 + 0.000000000000 0.000000000000 6.361394061912 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 160.1 + Time prior to 1st pass: 160.1 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265296564 -8.56D+01 1.41D-05 2.25D-06 160.2 + d= 0,ls=0.0,diis 2 -76.4265298884 -2.32D-07 1.72D-06 3.77D-08 160.3 + d= 0,ls=0.0,diis 3 -76.4265298936 -5.21D-09 8.25D-07 1.25D-09 160.4 + d= 0,ls=0.0,diis 4 -76.4265298938 -2.40D-10 3.12D-07 1.53D-10 160.5 + + + Total DFT energy = -76.426529893826 + One electron energy = -123.077927972928 + Coulomb energy = 46.756340958805 + Exchange-Corr. energy = -9.295097145773 + Nuclear repulsion energy = 9.190154266070 + + Numeric. integr. density = 10.000000014545 + + Total iterative time = 0.4s + + + + center of mass + -------------- + x = 0.00663888 y = -2.70720534 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.934059774232 -1.013419279714 0.000000000000 + -1.013419279714 5.592855646070 0.000000000000 + 0.000000000000 0.000000000000 2.131217151474 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 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235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 160.6 + Time prior to 1st pass: 160.6 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.47 114473911 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266398820 -8.56D+01 1.15D-05 2.31D-06 161.0 + d= 0,ls=0.0,diis 2 -76.4266401217 -2.40D-07 4.33D-06 1.22D-07 161.5 + d= 0,ls=0.0,diis 3 -76.4266401227 -9.53D-10 1.49D-06 1.42D-07 161.9 + + + Total DFT energy = -76.426640122699 + One electron energy = -123.080239281181 + Coulomb energy = 46.758976480267 + Exchange-Corr. energy = -9.295531587855 + Nuclear repulsion energy = 9.190154266070 + + Numeric. integr. density = 10.000000015175 + + Total iterative time = 1.3s + + + + center of mass + -------------- + x = 0.00663888 y = -2.70720534 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.934059774232 -1.013419279714 0.000000000000 + -1.013419279714 5.592855646070 0.000000000000 + 0.000000000000 0.000000000000 2.131217151474 + + BSSE error = 0.000114931553 + Supermolecular energy = -152.860112772684 + Corrected energy = -152.859997841131 + + Line search: + step= 0.90 grad=-5.6D-08 hess= 9.0D-08 energy= -152.859998 mode=accept + new step= 0.90 predicted energy= -152.859998 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 5 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06470203 1.53029235 0.00000000 + 2 H 1.0000 0.81698229 1.89922175 0.00000000 + 3 H 1.0000 0.05533799 0.57366660 0.00000000 + 4 O 8.0000 0.05579396 -1.39461145 0.00000000 + 5 H 1.0000 -0.41135397 -1.73397669 -0.76367226 + 6 H 1.0000 -0.41135397 -1.73397669 0.76367226 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5392670540 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0409168040 0.1707975815 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + BSSE Correction to Energy Gradient + ---------------------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 162.1 + Time prior to 1st pass: 162.1 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601127726 -1.89D+02 5.96D-08 2.40D-11 162.5 + d= 0,ls=0.0,diis 2 -152.8601127727 -5.28D-11 2.01D-08 3.49D-11 162.8 + + + Total DFT energy = -152.860112772693 + One electron energy = -282.494948428297 + Coulomb energy = 111.695054927643 + Exchange-Corr. energy = -18.599486326043 + Nuclear repulsion energy = 36.539267054003 + + Numeric. integr. density = 19.999999999736 + + Total iterative time = 0.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00485182 y = 0.06124119 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 284.724462069002 -0.743494467819 0.000000000000 + -0.743494467819 8.245136452862 0.000000000000 + 0.000000000000 0.000000000000 284.573900253037 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.122269 2.891833 0.000000 0.000019 0.000001 0.000000 + 2 H 1.543873 3.589009 0.000000 0.000001 0.000011 0.000000 + 3 H 0.104574 1.084073 0.000000 -0.000012 0.000088 0.000000 + 4 O 0.105435 -2.635433 0.000000 -0.000000 -0.000049 0.000000 + 5 H -0.777346 -3.276741 -1.443131 -0.000004 -0.000025 0.000011 + 6 H -0.777346 -3.276741 1.443131 -0.000004 -0.000025 -0.000011 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.66 | + ---------------------------------------- + | WALL | 0.01 | 0.66 | + ---------------------------------------- + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06470203 1.53029235 0.00000000 + 2 H 1.0000 0.81698229 1.89922175 0.00000000 + 3 H 1.0000 0.05533799 0.57366660 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05579396 -1.39461145 0.00000000 + 2 H 1.0000 -0.41135397 -1.73397669 -0.76367226 + 3 H 1.0000 -0.41135397 -1.73397669 0.76367226 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 164.5 + Time prior to 1st pass: 164.5 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264770888 -8.56D+01 8.33D-08 7.37D-11 164.6 + d= 0,ls=0.0,diis 2 -76.4264770888 2.67D-12 4.35D-08 1.13D-10 164.7 + + + Total DFT energy = -76.426477088842 + One electron energy = -123.035509120235 + Coulomb energy = 46.735170829418 + Exchange-Corr. energy = -9.292586287900 + Nuclear repulsion energy = 9.166447489875 + + Numeric. integr. density = 10.000000013635 + + Total iterative time = 0.2s + + + + center of mass + -------------- + x = -0.01634253 y = 2.82968772 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.713869349763 -0.875957433048 0.000000000000 + -0.875957433048 2.647524712149 0.000000000000 + 0.000000000000 0.000000000000 6.361394061912 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.122269 2.891833 0.000000 0.000423 0.007885 -0.000000 + 2 H 1.543873 3.589009 0.000000 -0.001009 0.000015 -0.000000 + 3 H 0.104574 1.084073 0.000000 0.000586 -0.007901 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.07 | + ---------------------------------------- + | WALL | 0.00 | 0.07 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 165.2 + Time prior to 1st pass: 165.2 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.47 114474775 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265920205 -8.56D+01 1.80D-07 2.87D-10 165.6 + d= 0,ls=0.0,diis 2 -76.4265920205 1.19D-11 7.61D-08 4.61D-10 166.0 + + + Total DFT energy = -76.426592020459 + One electron energy = -123.037333022578 + Coulomb energy = 46.737241568741 + Exchange-Corr. energy = -9.292948056497 + Nuclear repulsion energy = 9.166447489875 + + Numeric. integr. density = 10.000000014690 + + Total iterative time = 0.8s + + + + center of mass + -------------- + x = -0.01634253 y = 2.82968772 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.713869349763 -0.875957433048 0.000000000000 + -0.875957433048 2.647524712149 0.000000000000 + 0.000000000000 0.000000000000 6.361394061912 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.122269 2.891833 0.000000 0.000445 0.007870 -0.000000 + 2 H 1.543873 3.589009 0.000000 -0.001023 0.000022 0.000000 + 3 H 0.104574 1.084073 0.000000 0.000582 -0.007831 -0.000000 + 4 bqO 0.105435 -2.635433 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.777346 -3.276741 -1.443131 0.000000 -0.000004 0.000001 + 6 bqH -0.777346 -3.276741 1.443131 0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.92 | + ---------------------------------------- + | WALL | 0.01 | 0.92 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 168.0 + Time prior to 1st pass: 168.0 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265298938 -8.56D+01 9.50D-08 3.33D-11 168.1 + d= 0,ls=0.0,diis 2 -76.4265298938 6.96D-13 3.16D-08 4.95D-11 168.2 + + + Total DFT energy = -76.426529893846 + One electron energy = -123.077923996236 + Coulomb energy = 46.756336422898 + Exchange-Corr. energy = -9.295096586578 + Nuclear repulsion energy = 9.190154266070 + + Numeric. integr. density = 10.000000014545 + + Total iterative time = 0.2s + + + + center of mass + -------------- + x = 0.00663888 y = -2.70720534 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.934059774232 -1.013419279714 0.000000000000 + -1.013419279714 5.592855646070 0.000000000000 + 0.000000000000 0.000000000000 2.131217151474 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.105435 -2.635433 0.000000 0.000169 0.000123 0.000000 + 2 H -0.777346 -3.276741 -1.443131 -0.000085 -0.000061 -0.001202 + 3 H -0.777346 -3.276741 1.443131 -0.000085 -0.000061 0.001202 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.07 | + ---------------------------------------- + | WALL | 0.00 | 0.07 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 168.7 + Time prior to 1st pass: 168.7 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.47 114474775 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266401343 -8.56D+01 4.92D-07 7.00D-10 169.1 + d= 0,ls=0.0,diis 2 -76.4266401343 -5.37D-11 1.10D-07 8.02D-10 169.5 + + + Total DFT energy = -76.426640134306 + One electron energy = -123.079514280158 + Coulomb energy = 46.758150784973 + Exchange-Corr. energy = -9.295430905191 + Nuclear repulsion energy = 9.190154266070 + + Numeric. integr. density = 10.000000015174 + + Total iterative time = 0.8s + + + + center of mass + -------------- + x = 0.00663888 y = -2.70720534 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.934059774232 -1.013419279714 0.000000000000 + -1.013419279714 5.592855646070 0.000000000000 + 0.000000000000 0.000000000000 2.131217151474 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 bqO -0.122269 2.891833 0.000000 -0.000002 0.000012 0.000000 + 2 bqH 1.543873 3.589009 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.104574 1.084073 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.105435 -2.635433 0.000000 0.000159 0.000122 0.000000 + 5 H -0.777346 -3.276741 -1.443131 -0.000083 -0.000081 -0.001194 + 6 H -0.777346 -3.276741 1.443131 -0.000083 -0.000081 0.001194 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.94 | + ---------------------------------------- + | WALL | 0.01 | 0.94 | + ---------------------------------------- + + + dft BSSE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.122269 2.891833 0.000000 -0.000002 0.000004 0.000000 + 2 H 1.543873 3.589009 0.000000 0.000006 -0.000003 -0.000000 + 3 H 0.104574 1.084073 0.000000 -0.000006 -0.000003 -0.000000 + 4 O 0.105435 -2.635433 0.000000 0.000014 0.000005 0.000000 + 5 H -0.777346 -3.276741 -1.443131 -0.000006 -0.000002 0.000002 + 6 H -0.777346 -3.276741 1.443131 -0.000006 -0.000002 -0.000002 + + + + BSSE error = 0.000114931617 + Supermolecular energy = -152.860112772693 + Corrected energy = -152.859997841076 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -152.85999784 2.2D-08 0.00001 0.00000 0.00049 0.00100 171.3 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95576 0.00000 + 2 Stretch 1 3 0.96413 0.00000 + 3 Stretch 3 4 1.96828 -0.00000 + 4 Stretch 4 5 0.95739 0.00000 + 5 Stretch 4 6 0.95739 0.00000 + 6 Bend 1 3 4 172.86102 0.00001 + 7 Bend 2 1 3 105.55399 -0.00000 + 8 Bend 3 4 5 110.75404 -0.00000 + 9 Bend 3 4 6 110.75404 -0.00000 + 10 Bend 5 4 6 105.81492 -0.00000 + 11 Torsion 1 3 4 5 58.54106 -0.00000 + 12 Torsion 1 3 4 6 -58.54106 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + Restricting overall step due to uphill motion. alpha= 0.90 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + BSSE Energy Correction + ---------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 171.5 + Time prior to 1st pass: 171.5 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126438 -1.89D+02 1.01D-05 1.04D-06 171.9 + d= 0,ls=0.0,diis 2 -152.8601127654 -1.22D-07 1.68D-06 2.76D-08 172.2 + d= 0,ls=0.0,diis 3 -152.8601127668 -1.34D-09 5.40D-07 2.66D-08 172.5 + d= 0,ls=0.0,diis 4 -152.8601127689 -2.14D-09 2.54D-07 4.48D-10 172.9 + d= 0,ls=0.0,diis 5 -152.8601127689 -4.62D-11 6.72D-08 1.95D-11 173.2 + + + Total DFT energy = -152.860112768946 + One electron energy = -282.495285880113 + Coulomb energy = 111.695269908361 + Exchange-Corr. energy = -18.599497911499 + Nuclear repulsion energy = 36.539401114305 + + Numeric. integr. density = 19.999999999692 + + Total iterative time = 1.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00493763 y = 0.06103786 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 284.721910274480 -0.755533520035 0.000000000000 + -0.755533520035 8.243876604249 0.000000000000 + 0.000000000000 0.000000000000 284.569883625388 + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06469861 1.53013678 0.00000000 + 2 H 1.0000 0.81672639 1.89967017 0.00000000 + 3 H 1.0000 0.05593159 0.57359009 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05568140 -1.39471448 0.00000000 + 2 H 1.0000 -0.41146825 -1.73403334 -0.76368158 + 3 H 1.0000 -0.41146825 -1.73403334 0.76368158 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 173.4 + Time prior to 1st pass: 173.4 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264770052 -8.56D+01 6.26D-06 8.31D-07 173.5 + d= 0,ls=0.0,diis 2 -76.4264770966 -9.14D-08 1.05D-06 1.16D-08 173.6 + d= 0,ls=0.0,diis 3 -76.4264770984 -1.88D-09 2.91D-07 3.31D-10 173.7 + d= 0,ls=0.0,diis 4 -76.4264770985 -5.03D-11 5.79D-08 3.75D-11 173.8 + + + Total DFT energy = -76.426477098500 + One electron energy = -123.035573643687 + Coulomb energy = 46.735196105756 + Exchange-Corr. energy = -9.292588671869 + Nuclear repulsion energy = 9.166489111301 + + Numeric. integr. density = 10.000000013627 + + Total iterative time = 0.4s + + + + center of mass + -------------- + x = -0.01630107 y = 2.82946596 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.715091772806 -0.875432838221 0.000000000000 + -0.875432838221 2.646256889202 0.000000000000 + 0.000000000000 0.000000000000 6.361348662007 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated 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that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis 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standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 174.0 + Time prior to 1st pass: 174.0 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.47 114473911 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265919134 -8.56D+01 6.83D-06 9.48D-07 174.4 + d= 0,ls=0.0,diis 2 -76.4265920122 -9.88D-08 1.74D-06 2.91D-08 174.7 + d= 0,ls=0.0,diis 3 -76.4265920132 -1.01D-09 6.41D-07 3.05D-08 175.1 + d= 0,ls=0.0,diis 4 -76.4265920157 -2.46D-09 1.90D-07 3.16D-10 175.5 + d= 0,ls=0.0,diis 5 -76.4265920157 -3.57D-11 4.10D-08 1.22D-11 175.8 + + + Total DFT energy = -76.426592015695 + One electron energy = -123.037372072157 + Coulomb energy = 46.737237899397 + Exchange-Corr. energy = -9.292946954237 + Nuclear repulsion energy = 9.166489111301 + + Numeric. integr. density = 10.000000014642 + + Total iterative time = 1.9s + + + + center of mass + -------------- + x = -0.01630107 y = 2.82946596 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.715091772806 -0.875432838221 0.000000000000 + -0.875432838221 2.646256889202 0.000000000000 + 0.000000000000 0.000000000000 6.361348662007 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 176.0 + Time prior to 1st pass: 176.0 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265298608 -8.56D+01 7.43D-07 5.56D-09 176.1 + d= 0,ls=0.0,diis 2 -76.4265298614 -5.58D-10 1.20D-07 1.43D-10 176.2 + + + Total DFT energy = -76.426529861376 + One electron energy = -123.078086530053 + Coulomb energy = 46.756439907551 + Exchange-Corr. energy = -9.295108709861 + Nuclear repulsion energy = 9.190225470986 + + Numeric. integr. density = 10.000000014547 + + Total iterative time = 0.2s + + + + center of mass + -------------- + x = 0.00642581 y = -2.70739024 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.933961041596 -1.013284495703 0.000000000000 + -1.013284495703 5.592968386525 0.000000000000 + 0.000000000000 0.000000000000 2.131026174780 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 176.3 + Time prior to 1st pass: 176.3 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.47 114473911 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266400774 -8.56D+01 6.61D-06 8.89D-08 176.7 + d= 0,ls=0.0,diis 2 -76.4266401032 -2.59D-08 5.33D-07 1.43D-09 177.1 + d= 0,ls=0.0,diis 3 -76.4266401037 -4.57D-10 1.81D-07 1.51D-10 177.4 + + + Total DFT energy = -76.426640103687 + One electron energy = -123.079611173252 + Coulomb energy = 46.758179348126 + Exchange-Corr. energy = -9.295433749546 + Nuclear repulsion energy = 9.190225470986 + + Numeric. integr. density = 10.000000015181 + + Total iterative time = 1.1s + + + + center of mass + -------------- + x = 0.00642581 y = -2.70739024 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.933961041596 -1.013284495703 0.000000000000 + -1.013284495703 5.592968386525 0.000000000000 + 0.000000000000 0.000000000000 2.131026174780 + + BSSE error = 0.000114917196 + Supermolecular energy = -152.860112768946 + Corrected energy = -152.859997851750 + + Line search: + step= 0.90 grad=-1.6D-08 hess= 4.8D-09 energy= -152.859998 mode=accept + new step= 0.90 predicted energy= -152.859998 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 6 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06469861 1.53013678 0.00000000 + 2 H 1.0000 0.81672639 1.89967017 0.00000000 + 3 H 1.0000 0.05593159 0.57359009 0.00000000 + 4 O 8.0000 0.05568140 -1.39471448 0.00000000 + 5 H 1.0000 -0.41146825 -1.73403334 -0.76368158 + 6 H 1.0000 -0.41146825 -1.73403334 0.76368158 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5394011143 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0423605228 0.1673767439 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + BSSE Correction to Energy Gradient + ---------------------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 177.7 + Time prior to 1st pass: 177.7 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601127689 -1.89D+02 3.74D-08 4.46D-12 178.1 + d= 0,ls=0.0,diis 2 -152.8601127689 -4.77D-11 1.04D-08 6.67D-12 178.5 + + + Total DFT energy = -152.860112768947 + One electron energy = -282.495284659156 + Coulomb energy = 111.695268600512 + Exchange-Corr. energy = -18.599497824608 + Nuclear repulsion energy = 36.539401114305 + + Numeric. integr. density = 19.999999999692 + + Total iterative time = 0.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00493763 y = 0.06103786 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 284.721910274480 -0.755533520035 0.000000000000 + -0.755533520035 8.243876604249 0.000000000000 + 0.000000000000 0.000000000000 284.569883625388 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.122263 2.891539 0.000000 0.000022 -0.000004 0.000000 + 2 H 1.543389 3.589856 0.000000 -0.000004 0.000012 0.000000 + 3 H 0.105695 1.083928 0.000000 -0.000006 0.000093 0.000000 + 4 O 0.105223 -2.635628 0.000000 -0.000017 -0.000055 0.000000 + 5 H -0.777562 -3.276848 -1.443149 0.000003 -0.000023 0.000014 + 6 H -0.777562 -3.276848 1.443149 0.000003 -0.000023 -0.000014 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.65 | + ---------------------------------------- + | WALL | 0.01 | 0.65 | + ---------------------------------------- + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06469861 1.53013678 0.00000000 + 2 H 1.0000 0.81672639 1.89967017 0.00000000 + 3 H 1.0000 0.05593159 0.57359009 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05568140 -1.39471448 0.00000000 + 2 H 1.0000 -0.41146825 -1.73403334 -0.76368158 + 3 H 1.0000 -0.41146825 -1.73403334 0.76368158 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 180.2 + Time prior to 1st pass: 180.2 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264770985 -8.56D+01 1.79D-08 3.26D-12 180.3 + d= 0,ls=0.0,diis 2 -76.4264770985 2.84D-13 9.19D-09 5.09D-12 180.4 + + + Total DFT energy = -76.426477098503 + One electron energy = -123.035574295774 + Coulomb energy = 46.735196839520 + Exchange-Corr. energy = -9.292588753551 + Nuclear repulsion energy = 9.166489111301 + + Numeric. integr. density = 10.000000013627 + + Total iterative time = 0.2s + + + + center of mass + -------------- + x = -0.01630107 y = 2.82946596 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.715091772806 -0.875432838221 0.000000000000 + -0.875432838221 2.646256889202 0.000000000000 + 0.000000000000 0.000000000000 6.361348662007 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.122263 2.891539 0.000000 0.000430 0.007880 -0.000000 + 2 H 1.543389 3.589856 0.000000 -0.001015 0.000018 -0.000000 + 3 H 0.105695 1.083928 0.000000 0.000585 -0.007898 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.07 | + ---------------------------------------- + | WALL | 0.00 | 0.07 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 181.0 + Time prior to 1st pass: 181.0 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.47 114474775 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265920157 -8.56D+01 1.00D-08 7.73D-14 181.4 + d= 0,ls=0.0,diis 2 -76.4265920157 2.84D-14 2.80D-09 7.78D-15 181.8 + + + Total DFT energy = -76.426592015696 + One electron energy = -123.037370907414 + Coulomb energy = 46.737236555452 + Exchange-Corr. energy = -9.292946775035 + Nuclear repulsion energy = 9.166489111301 + + Numeric. integr. density = 10.000000014642 + + Total iterative time = 0.8s + + + + center of mass + -------------- + x = -0.01630107 y = 2.82946596 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.715091772806 -0.875432838221 0.000000000000 + -0.875432838221 2.646256889202 0.000000000000 + 0.000000000000 0.000000000000 6.361348662007 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.122263 2.891539 0.000000 0.000453 0.007865 -0.000000 + 2 H 1.543389 3.589856 0.000000 -0.001030 0.000025 0.000000 + 3 H 0.105695 1.083928 0.000000 0.000581 -0.007828 -0.000000 + 4 bqO 0.105223 -2.635628 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.777562 -3.276848 -1.443149 0.000000 -0.000004 0.000001 + 6 bqH -0.777562 -3.276848 1.443149 0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.92 | + ---------------------------------------- + | WALL | 0.01 | 0.92 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" 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atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 183.7 + Time prior to 1st pass: 183.7 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265298614 -8.56D+01 1.03D-07 9.95D-11 183.8 + d= 0,ls=0.0,diis 2 -76.4265298614 4.85D-12 5.04D-08 1.59D-10 183.9 + + + Total DFT energy = -76.426529861381 + One electron energy = -123.078097152138 + Coulomb energy = 46.756451880115 + Exchange-Corr. energy = -9.295110060344 + Nuclear repulsion energy = 9.190225470986 + + Numeric. integr. density = 10.000000014547 + + Total iterative time = 0.2s + + + + center of mass + -------------- + x = 0.00642581 y = -2.70739024 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.933961041596 -1.013284495703 0.000000000000 + -1.013284495703 5.592968386525 0.000000000000 + 0.000000000000 0.000000000000 2.131026174780 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.105223 -2.635628 0.000000 0.000157 0.000114 0.000000 + 2 H -0.777562 -3.276848 -1.443149 -0.000078 -0.000057 -0.001199 + 3 H -0.777562 -3.276848 1.443149 -0.000078 -0.000057 0.001199 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.07 | + ---------------------------------------- + | WALL | 0.00 | 0.07 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 184.5 + Time prior to 1st pass: 184.5 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.47 114474775 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266401037 -8.56D+01 8.27D-08 1.01D-10 184.9 + d= 0,ls=0.0,diis 2 -76.4266401037 3.94D-12 5.50D-08 1.60D-10 185.2 + + + Total DFT energy = -76.426640103694 + One electron energy = -123.079615809960 + Coulomb energy = 46.758184642808 + Exchange-Corr. energy = -9.295434407529 + Nuclear repulsion energy = 9.190225470986 + + Numeric. integr. density = 10.000000015181 + + Total iterative time = 0.8s + + + + center of mass + -------------- + x = 0.00642581 y = -2.70739024 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.933961041596 -1.013284495703 0.000000000000 + -1.013284495703 5.592968386525 0.000000000000 + 0.000000000000 0.000000000000 2.131026174780 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 bqO -0.122263 2.891539 0.000000 -0.000002 0.000012 0.000000 + 2 bqH 1.543389 3.589856 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.105695 1.083928 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.105223 -2.635628 0.000000 0.000147 0.000112 0.000000 + 5 H -0.777562 -3.276848 -1.443149 -0.000076 -0.000076 -0.001191 + 6 H -0.777562 -3.276848 1.443149 -0.000076 -0.000076 0.001191 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.93 | + ---------------------------------------- + | WALL | 0.01 | 0.93 | + ---------------------------------------- + + + dft BSSE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.122263 2.891539 0.000000 0.000002 -0.000000 0.000000 + 2 H 1.543389 3.589856 0.000000 -0.000000 -0.000003 -0.000000 + 3 H 0.105695 1.083928 0.000000 -0.000001 0.000002 -0.000000 + 4 O 0.105223 -2.635628 0.000000 -0.000002 -0.000000 0.000000 + 5 H -0.777562 -3.276848 -1.443149 0.000001 0.000001 0.000005 + 6 H -0.777562 -3.276848 1.443149 0.000001 0.000001 -0.000005 + + + + BSSE error = 0.000114917193 + Supermolecular energy = -152.860112768947 + Corrected energy = -152.859997851754 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 6 -152.85999785 -1.1D-08 0.00000 0.00000 0.00037 0.00112 187.1 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95575 -0.00000 + 2 Stretch 1 3 0.96412 -0.00000 + 3 Stretch 3 4 1.96830 -0.00000 + 4 Stretch 4 5 0.95738 -0.00000 + 5 Stretch 4 6 0.95738 -0.00000 + 6 Bend 1 3 4 172.80508 0.00000 + 7 Bend 2 1 3 105.55801 -0.00000 + 8 Bend 3 4 5 110.76198 0.00000 + 9 Bend 3 4 6 110.76198 0.00000 + 10 Bend 5 4 6 105.81806 -0.00000 + 11 Torsion 1 3 4 5 58.54792 -0.00000 + 12 Torsion 1 3 4 6 -58.54792 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + BSSE Energy Correction + ---------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 187.3 + Time prior to 1st pass: 187.3 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601127170 -1.89D+02 5.78D-06 5.76D-07 187.7 + d= 0,ls=0.0,diis 2 -152.8601127812 -6.42D-08 1.64D-06 2.32D-08 188.0 + d= 0,ls=0.0,diis 3 -152.8601127816 -3.65D-10 5.35D-07 2.64D-08 188.3 + + + Total DFT energy = -152.860112781559 + One electron energy = -282.495337939646 + Coulomb energy = 111.695301085315 + Exchange-Corr. energy = -18.599491794326 + Nuclear repulsion energy = 36.539415867098 + + Numeric. integr. density = 19.999999999763 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00490024 y = 0.06080799 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 284.718130886722 -0.748726815234 0.000000000000 + -0.748726815234 8.244346722134 0.000000000000 + 0.000000000000 0.000000000000 284.566389985254 + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06472286 1.52998354 0.00000000 + 2 H 1.0000 0.81655604 1.89987087 0.00000000 + 3 H 1.0000 0.05625647 0.57347783 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05575321 -1.39485361 0.00000000 + 2 H 1.0000 -0.41156929 -1.73393138 -0.76368997 + 3 H 1.0000 -0.41156929 -1.73393138 0.76368997 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 188.5 + Time prior to 1st pass: 188.5 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264769972 -8.56D+01 3.66D-06 2.85D-07 188.6 + d= 0,ls=0.0,diis 2 -76.4264770286 -3.14D-08 6.20D-07 4.00D-09 188.7 + d= 0,ls=0.0,diis 3 -76.4264770293 -6.41D-10 1.76D-07 1.89D-10 188.9 + + + Total DFT energy = -76.426477029260 + One electron energy = -123.035539908114 + Coulomb energy = 46.735191422162 + Exchange-Corr. energy = -9.292587779708 + Nuclear repulsion energy = 9.166459236400 + + Numeric. integr. density = 10.000000013629 + + Total iterative time = 0.3s + + + + center of mass + -------------- + x = -0.01632542 y = 2.82921814 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.715844914642 -0.875121365307 0.000000000000 + -0.875121365307 2.645551599004 0.000000000000 + 0.000000000000 0.000000000000 6.361396513647 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 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242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 189.0 + Time prior to 1st pass: 189.0 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.47 114473911 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265919061 -8.56D+01 3.62D-06 3.32D-07 189.4 + d= 0,ls=0.0,diis 2 -76.4265919401 -3.40D-08 1.18D-06 1.34D-08 189.8 + d= 0,ls=0.0,diis 3 -76.4265919402 -1.57D-10 4.52D-07 1.61D-08 190.2 + + + Total DFT energy = -76.426591940248 + One electron energy = -123.037584883793 + Coulomb energy = 46.737514010626 + Exchange-Corr. energy = -9.292980303482 + Nuclear repulsion energy = 9.166459236400 + + Numeric. integr. density = 10.000000014655 + + Total iterative time = 1.2s + + + + center of mass + -------------- + x = -0.01632542 y = 2.82921814 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.715844914642 -0.875121365307 0.000000000000 + -0.875121365307 2.645551599004 0.000000000000 + 0.000000000000 0.000000000000 6.361396513647 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 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0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 190.3 + Time prior to 1st pass: 190.3 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265298005 -8.56D+01 4.42D-06 2.22D-07 190.4 + d= 0,ls=0.0,diis 2 -76.4265298234 -2.29D-08 5.47D-07 3.76D-09 190.5 + d= 0,ls=0.0,diis 3 -76.4265298239 -5.09D-10 2.59D-07 2.26D-10 190.6 + + + Total DFT energy = -76.426529823908 + One electron energy = -123.077995924415 + Coulomb energy = 46.756400093976 + Exchange-Corr. energy = -9.295103672309 + Nuclear repulsion energy = 9.190169678839 + + Numeric. integr. density = 10.000000014546 + + Total iterative time = 0.3s + + + + center of mass + -------------- + x = 0.00652495 y = -2.70760217 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.933007707134 -1.012939203605 0.000000000000 + -1.012939203605 5.594093109887 0.000000000000 + 0.000000000000 0.000000000000 2.131013193420 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated 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that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 190.8 + Time prior to 1st pass: 190.8 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.47 114473911 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266400526 -8.56D+01 4.11D-06 2.46D-07 191.2 + d= 0,ls=0.0,diis 2 -76.4266400841 -3.15D-08 1.18D-06 8.40D-09 191.6 + d= 0,ls=0.0,diis 3 -76.4266400846 -4.31D-10 3.63D-07 7.60D-09 192.0 + + + Total DFT energy = -76.426640084567 + One electron energy = -123.079313596405 + Coulomb energy = 46.757903957732 + Exchange-Corr. energy = -9.295400124732 + Nuclear repulsion energy = 9.190169678839 + + Numeric. integr. density = 10.000000015178 + + Total iterative time = 1.2s + + + + center of mass + -------------- + x = 0.00652495 y = -2.70760217 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.933007707134 -1.012939203605 0.000000000000 + -1.012939203605 5.594093109887 0.000000000000 + 0.000000000000 0.000000000000 2.131013193420 + + BSSE error = 0.000114910988 + Supermolecular energy = -152.860112781559 + Corrected energy = -152.859997870571 + + Line search: + step= 1.00 grad=-2.2D-09 hess=-1.7D-08 energy= -152.859998 mode=accept + new step= 1.00 predicted energy= -152.859998 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 7 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06472286 1.52998354 0.00000000 + 2 H 1.0000 0.81655604 1.89987087 0.00000000 + 3 H 1.0000 0.05625647 0.57347783 0.00000000 + 4 O 8.0000 0.05575321 -1.39485361 0.00000000 + 5 H 1.0000 -0.41156929 -1.73393138 -0.76368997 + 6 H 1.0000 -0.41156929 -1.73393138 0.76368997 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5394158671 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0417313545 0.1635092783 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + BSSE Correction to Energy Gradient + ---------------------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 192.3 + Time prior to 1st pass: 192.3 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601127837 -1.89D+02 2.38D-07 2.61D-10 192.6 + d= 0,ls=0.0,diis 2 -152.8601127837 -1.44D-11 5.57D-08 3.60D-10 192.9 + + + Total DFT energy = -152.860112783717 + One electron energy = -282.495335753165 + Coulomb energy = 111.695297043622 + Exchange-Corr. energy = -18.599489941272 + Nuclear repulsion energy = 36.539415867098 + + Numeric. integr. density = 19.999999999763 + + Total iterative time = 0.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00490024 y = 0.06080799 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 284.718130886722 -0.748726815234 0.000000000000 + -0.748726815234 8.244346722134 0.000000000000 + 0.000000000000 0.000000000000 284.566389985254 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.122308 2.891250 0.000000 0.000020 -0.000003 0.000000 + 2 H 1.543067 3.590235 0.000000 -0.000002 0.000014 0.000000 + 3 H 0.106309 1.083716 0.000000 -0.000005 0.000091 0.000000 + 4 O 0.105358 -2.635891 0.000000 -0.000014 -0.000054 0.000000 + 5 H -0.777753 -3.276655 -1.443165 0.000001 -0.000024 0.000008 + 6 H -0.777753 -3.276655 1.443165 0.000001 -0.000024 -0.000008 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.65 | + ---------------------------------------- + | WALL | 0.01 | 0.65 | + ---------------------------------------- + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06472286 1.52998354 0.00000000 + 2 H 1.0000 0.81655604 1.89987087 0.00000000 + 3 H 1.0000 0.05625647 0.57347783 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05575321 -1.39485361 0.00000000 + 2 H 1.0000 -0.41156929 -1.73393138 -0.76368997 + 3 H 1.0000 -0.41156929 -1.73393138 0.76368997 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 194.6 + Time prior to 1st pass: 194.6 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264770293 -8.56D+01 8.48D-08 7.96D-11 194.7 + d= 0,ls=0.0,diis 2 -76.4264770293 2.96D-12 4.50D-08 1.17D-10 194.8 + + + Total DFT energy = -76.426477029275 + One electron energy = -123.035543931460 + Coulomb energy = 46.735196000992 + Exchange-Corr. energy = -9.292588335207 + Nuclear repulsion energy = 9.166459236400 + + Numeric. integr. density = 10.000000013629 + + Total iterative time = 0.2s + + + + center of mass + -------------- + x = -0.01632542 y = 2.82921814 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.715844914642 -0.875121365307 0.000000000000 + -0.875121365307 2.645551599004 0.000000000000 + 0.000000000000 0.000000000000 6.361396513647 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.122308 2.891250 0.000000 0.000428 0.007880 -0.000000 + 2 H 1.543067 3.590235 0.000000 -0.001013 0.000022 -0.000000 + 3 H 0.106309 1.083716 0.000000 0.000585 -0.007903 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.07 | + ---------------------------------------- + | WALL | 0.00 | 0.07 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 195.4 + Time prior to 1st pass: 195.4 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.47 114474775 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265919416 -8.56D+01 1.30D-07 7.29D-11 195.8 + d= 0,ls=0.0,diis 2 -76.4265919416 -2.27D-12 3.36D-08 8.64D-11 196.2 + + + Total DFT energy = -76.426591941554 + One electron energy = -123.037341766944 + Coulomb energy = 46.737237139986 + Exchange-Corr. energy = -9.292946550996 + Nuclear repulsion energy = 9.166459236400 + + Numeric. integr. density = 10.000000014655 + + Total iterative time = 0.8s + + + + center of mass + -------------- + x = -0.01632542 y = 2.82921814 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.715844914642 -0.875121365307 0.000000000000 + -0.875121365307 2.645551599004 0.000000000000 + 0.000000000000 0.000000000000 6.361396513647 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.122308 2.891250 0.000000 0.000450 0.007865 -0.000000 + 2 H 1.543067 3.590235 0.000000 -0.001028 0.000029 0.000000 + 3 H 0.106309 1.083716 0.000000 0.000581 -0.007832 -0.000000 + 4 bqO 0.105358 -2.635891 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.777753 -3.276655 -1.443165 0.000000 -0.000004 0.000001 + 6 bqH -0.777753 -3.276655 1.443165 0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.92 | + ---------------------------------------- + | WALL | 0.01 | 0.92 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 198.1 + Time prior to 1st pass: 198.1 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265298239 -8.56D+01 1.29D-07 1.02D-10 198.2 + d= 0,ls=0.0,diis 2 -76.4265298239 3.10D-12 5.30D-08 1.50D-10 198.3 + + + Total DFT energy = -76.426529823930 + One electron energy = -123.077999783736 + Coulomb energy = 46.756404481786 + Exchange-Corr. energy = -9.295104200818 + Nuclear repulsion energy = 9.190169678839 + + Numeric. integr. density = 10.000000014546 + + Total iterative time = 0.2s + + + + center of mass + -------------- + x = 0.00652495 y = -2.70760217 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.933007707134 -1.012939203605 0.000000000000 + -1.012939203605 5.594093109887 0.000000000000 + 0.000000000000 0.000000000000 2.131013193420 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.105358 -2.635891 0.000000 0.000161 0.000117 0.000000 + 2 H -0.777753 -3.276655 -1.443165 -0.000081 -0.000058 -0.001205 + 3 H -0.777753 -3.276655 1.443165 -0.000081 -0.000058 0.001205 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.07 | + ---------------------------------------- + | WALL | 0.00 | 0.07 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 198.9 + Time prior to 1st pass: 198.9 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.47 114474775 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266400852 -8.56D+01 2.11D-07 1.76D-10 199.3 + d= 0,ls=0.0,diis 2 -76.4266400852 -1.39D-12 5.61D-08 2.47D-10 199.7 + + + Total DFT energy = -76.426640085186 + One electron energy = -123.079461177105 + Coulomb energy = 46.758072045852 + Exchange-Corr. energy = -9.295420632771 + Nuclear repulsion energy = 9.190169678839 + + Numeric. integr. density = 10.000000015178 + + Total iterative time = 0.8s + + + + center of mass + -------------- + x = 0.00652495 y = -2.70760217 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.933007707134 -1.012939203605 0.000000000000 + -1.012939203605 5.594093109887 0.000000000000 + 0.000000000000 0.000000000000 2.131013193420 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 bqO -0.122308 2.891250 0.000000 -0.000002 0.000012 0.000000 + 2 bqH 1.543067 3.590235 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.106309 1.083716 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.105358 -2.635891 0.000000 0.000151 0.000115 0.000000 + 5 H -0.777753 -3.276655 -1.443165 -0.000079 -0.000078 -0.001197 + 6 H -0.777753 -3.276655 1.443165 -0.000079 -0.000078 0.001197 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.94 | + ---------------------------------------- + | WALL | 0.01 | 0.94 | + ---------------------------------------- + + + dft BSSE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.122308 2.891250 0.000000 -0.000001 0.000000 0.000000 + 2 H 1.543067 3.590235 0.000000 0.000002 0.000000 -0.000000 + 3 H 0.106309 1.083716 0.000000 0.000001 -0.000001 -0.000000 + 4 O 0.105358 -2.635891 0.000000 0.000000 0.000001 0.000000 + 5 H -0.777753 -3.276655 -1.443165 -0.000001 -0.000000 -0.000001 + 6 H -0.777753 -3.276655 1.443165 -0.000001 -0.000000 0.000001 + + + + BSSE error = 0.000114912279 + Supermolecular energy = -152.860112783717 + Corrected energy = -152.859997871438 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 7 -152.85999787 -2.0D-08 0.00000 0.00000 0.00023 0.00061 201.6 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95576 0.00000 + 2 Stretch 1 3 0.96413 0.00000 + 3 Stretch 3 4 1.96833 -0.00000 + 4 Stretch 4 5 0.95739 0.00000 + 5 Stretch 4 6 0.95739 0.00000 + 6 Bend 1 3 4 172.77683 -0.00000 + 7 Bend 2 1 3 105.56008 -0.00000 + 8 Bend 3 4 5 110.75027 0.00000 + 9 Bend 3 4 6 110.75027 0.00000 + 10 Bend 5 4 6 105.81884 0.00000 + 11 Torsion 1 3 4 5 58.54114 0.00000 + 12 Torsion 1 3 4 6 -58.54114 -0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + BSSE Energy Correction + ---------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 201.8 + Time prior to 1st pass: 201.8 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601127853 -1.89D+02 5.56D-07 8.32D-09 202.1 + d= 0,ls=0.0,diis 2 -152.8601127862 -8.80D-10 2.74D-07 4.50D-10 202.5 + + + Total DFT energy = -152.860112786164 + One electron energy = -282.495419668796 + Coulomb energy = 111.695351403334 + Exchange-Corr. energy = -18.599497585675 + Nuclear repulsion energy = 36.539453064973 + + Numeric. integr. density = 19.999999999784 + + Total iterative time = 0.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00488645 y = 0.06078010 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 284.718119295701 -0.746623564143 0.000000000000 + -0.746623564143 8.244471344165 0.000000000000 + 0.000000000000 0.000000000000 284.566569842715 + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06472681 1.52996812 0.00000000 + 2 H 1.0000 0.81654298 1.89987218 0.00000000 + 3 H 1.0000 0.05627146 0.57346634 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05577470 -1.39487366 0.00000000 + 2 H 1.0000 -0.41157903 -1.73390855 -0.76368693 + 3 H 1.0000 -0.41157903 -1.73390855 0.76368693 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 202.6 + Time prior to 1st pass: 202.6 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264770487 -8.56D+01 1.96D-07 8.02D-10 202.8 + d= 0,ls=0.0,diis 2 -76.4264770488 -8.75D-11 4.25D-08 1.75D-11 202.9 + + + Total DFT energy = -76.426477048805 + One electron energy = -123.035555656408 + Coulomb energy = 46.735190564669 + Exchange-Corr. energy = -9.292587671810 + Nuclear repulsion energy = 9.166475714743 + + Numeric. integr. density = 10.000000013629 + + Total iterative time = 0.2s + + + + center of mass + -------------- + x = -0.01633186 y = 2.82919118 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.715867260857 -0.875095778867 0.000000000000 + -0.875095778867 2.645506382773 0.000000000000 + 0.000000000000 0.000000000000 6.361373643631 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 203.0 + Time prior to 1st pass: 203.0 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.47 114473911 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265919605 -8.56D+01 2.93D-07 1.06D-09 203.4 + d= 0,ls=0.0,diis 2 -76.4265919606 -1.08D-10 5.40D-08 2.34D-11 203.8 + + + Total DFT energy = -76.426591960568 + One electron energy = -123.037345289242 + Coulomb energy = 46.737222390300 + Exchange-Corr. energy = -9.292944776369 + Nuclear repulsion energy = 9.166475714743 + + Numeric. integr. density = 10.000000014643 + + Total iterative time = 0.8s + + + + center of mass + -------------- + x = -0.01633186 y = 2.82919118 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.715867260857 -0.875095778867 0.000000000000 + -0.875095778867 2.645506382773 0.000000000000 + 0.000000000000 0.000000000000 6.361373643631 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 203.9 + Time prior to 1st pass: 203.9 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265298369 -8.56D+01 8.01D-07 7.16D-09 204.0 + d= 0,ls=0.0,diis 2 -76.4265298377 -7.39D-10 1.07D-07 1.33D-10 204.1 + + + Total DFT energy = -76.426529837685 + One electron energy = -123.078021920066 + Coulomb energy = 46.756403245618 + Exchange-Corr. energy = -9.295104076486 + Nuclear repulsion energy = 9.190192913249 + + Numeric. integr. density = 10.000000014548 + + Total iterative time = 0.2s + + + + center of mass + -------------- + x = 0.00655896 y = -2.70763099 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.932788418146 -1.012878788605 0.000000000000 + -1.012878788605 5.594246286259 0.000000000000 + 0.000000000000 0.000000000000 2.131013907254 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + 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O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 204.2 + Time prior to 1st pass: 204.2 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.47 114473911 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266401013 -8.56D+01 5.45D-07 7.34D-09 204.6 + d= 0,ls=0.0,diis 2 -76.4266401020 -7.71D-10 2.58D-07 4.00D-10 205.0 + + + Total DFT energy = -76.426640102023 + One electron energy = -123.079568099620 + Coulomb energy = 46.758167310584 + Exchange-Corr. energy = -9.295432226235 + Nuclear repulsion energy = 9.190192913249 + + Numeric. integr. density = 10.000000015179 + + Total iterative time = 0.8s + + + + center of mass + -------------- + x = 0.00655896 y = -2.70763099 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.932788418146 -1.012878788605 0.000000000000 + -1.012878788605 5.594246286259 0.000000000000 + 0.000000000000 0.000000000000 2.131013907254 + + BSSE error = 0.000114911762 + Supermolecular energy = -152.860112786164 + Corrected energy = -152.859997874402 + + Line search: + step= 1.00 grad=-6.5D-11 hess=-2.9D-09 energy= -152.859998 mode=accept + new step= 1.00 predicted energy= -152.859998 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 8 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06472681 1.52996812 0.00000000 + 2 H 1.0000 0.81654298 1.89987218 0.00000000 + 3 H 1.0000 0.05627146 0.57346634 0.00000000 + 4 O 8.0000 0.05577470 -1.39487366 0.00000000 + 5 H 1.0000 -0.41157903 -1.73390855 -0.76368693 + 6 H 1.0000 -0.41157903 -1.73390855 0.76368693 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5394530650 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0414993821 0.1630400080 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + BSSE Correction to Energy Gradient + ---------------------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 205.3 + Time prior to 1st pass: 205.3 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601127861 -1.89D+02 2.03D-07 5.13D-10 205.6 + d= 0,ls=0.0,diis 2 -152.8601127861 -2.33D-12 1.24D-07 8.53D-10 206.0 + + + Total DFT energy = -152.860112786142 + One electron energy = -282.495438171807 + Coulomb energy = 111.695372226400 + Exchange-Corr. energy = -18.599499905708 + Nuclear repulsion energy = 36.539453064973 + + Numeric. integr. density = 19.999999999784 + + Total iterative time = 0.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00488645 y = 0.06078010 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 284.718119295701 -0.746623564143 0.000000000000 + -0.746623564143 8.244471344165 0.000000000000 + 0.000000000000 0.000000000000 284.566569842715 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.122316 2.891221 0.000000 0.000022 -0.000004 0.000000 + 2 H 1.543042 3.590238 0.000000 -0.000004 0.000013 0.000000 + 3 H 0.106338 1.083694 0.000000 -0.000005 0.000092 0.000000 + 4 O 0.105399 -2.635929 0.000000 -0.000016 -0.000056 0.000000 + 5 H -0.777772 -3.276612 -1.443159 0.000002 -0.000023 0.000010 + 6 H -0.777772 -3.276612 1.443159 0.000002 -0.000023 -0.000010 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.65 | + ---------------------------------------- + | WALL | 0.01 | 0.65 | + ---------------------------------------- + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06472681 1.52996812 0.00000000 + 2 H 1.0000 0.81654298 1.89987218 0.00000000 + 3 H 1.0000 0.05627146 0.57346634 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05577470 -1.39487366 0.00000000 + 2 H 1.0000 -0.41157903 -1.73390855 -0.76368693 + 3 H 1.0000 -0.41157903 -1.73390855 0.76368693 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 207.7 + Time prior to 1st pass: 207.7 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264770488 -8.56D+01 3.33D-08 1.22D-11 207.8 + d= 0,ls=0.0,diis 2 -76.4264770488 1.02D-12 1.79D-08 1.96D-11 207.9 + + + Total DFT energy = -76.426477048806 + One electron energy = -123.035559773527 + Coulomb energy = 46.735195242274 + Exchange-Corr. energy = -9.292588232297 + Nuclear repulsion energy = 9.166475714743 + + Numeric. integr. density = 10.000000013629 + + Total iterative time = 0.2s + + + + center of mass + -------------- + x = -0.01633186 y = 2.82919118 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.715867260857 -0.875095778867 0.000000000000 + -0.875095778867 2.645506382773 0.000000000000 + 0.000000000000 0.000000000000 6.361373643631 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.122316 2.891221 0.000000 0.000430 0.007880 -0.000000 + 2 H 1.543042 3.590238 0.000000 -0.001015 0.000021 -0.000000 + 3 H 0.106338 1.083694 0.000000 0.000585 -0.007901 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.07 | + ---------------------------------------- + | WALL | 0.00 | 0.07 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 208.4 + Time prior to 1st pass: 208.4 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.47 114474775 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265919606 -8.56D+01 3.62D-08 2.20D-11 208.8 + d= 0,ls=0.0,diis 2 -76.4265919606 1.08D-12 2.24D-08 3.61D-11 209.3 + + + Total DFT energy = -76.426591960568 + One electron energy = -123.037339412563 + Coulomb energy = 46.737215652252 + Exchange-Corr. energy = -9.292943915000 + Nuclear repulsion energy = 9.166475714743 + + Numeric. integr. density = 10.000000014643 + + Total iterative time = 0.8s + + + + center of mass + -------------- + x = -0.01633186 y = 2.82919118 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.715867260857 -0.875095778867 0.000000000000 + -0.875095778867 2.645506382773 0.000000000000 + 0.000000000000 0.000000000000 6.361373643631 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.122316 2.891221 0.000000 0.000452 0.007865 -0.000000 + 2 H 1.543042 3.590238 0.000000 -0.001030 0.000028 0.000000 + 3 H 0.106338 1.083694 0.000000 0.000582 -0.007831 -0.000000 + 4 bqO 0.105399 -2.635929 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.777772 -3.276612 -1.443159 0.000000 -0.000004 0.000001 + 6 bqH -0.777772 -3.276612 1.443159 0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.92 | + ---------------------------------------- + | WALL | 0.01 | 0.92 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 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value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 211.2 + Time prior to 1st pass: 211.2 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.51 114514439 + Stack Space remaining (MW): 123.88 123882796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265298377 -8.56D+01 6.94D-08 2.72D-11 211.3 + d= 0,ls=0.0,diis 2 -76.4265298377 7.96D-13 2.64D-08 3.90D-11 211.4 + + + Total DFT energy = -76.426529837700 + One electron energy = -123.078027673131 + Coulomb energy = 46.756409789180 + Exchange-Corr. energy = -9.295104866998 + Nuclear repulsion energy = 9.190192913249 + + Numeric. integr. density = 10.000000014548 + + Total iterative time = 0.2s + + + + center of mass + -------------- + x = 0.00655896 y = -2.70763099 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.932788418146 -1.012878788605 0.000000000000 + -1.012878788605 5.594246286259 0.000000000000 + 0.000000000000 0.000000000000 2.131013907254 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.105399 -2.635929 0.000000 0.000159 0.000115 0.000000 + 2 H -0.777772 -3.276612 -1.443159 -0.000080 -0.000058 -0.001203 + 3 H -0.777772 -3.276612 1.443159 -0.000080 -0.000058 0.001203 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.07 | + ---------------------------------------- + | WALL | 0.00 | 0.07 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 212.0 + Time prior to 1st pass: 212.0 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 19867661 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 114.47 114474775 + Stack Space remaining (MW): 123.88 123882300 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266401020 -8.56D+01 1.85D-07 4.54D-10 212.4 + d= 0,ls=0.0,diis 2 -76.4266401020 2.19D-11 1.14D-07 7.46D-10 212.8 + + + Total DFT energy = -76.426640102005 + One electron energy = -123.079590603084 + Coulomb energy = 46.758192973949 + Exchange-Corr. energy = -9.295435386118 + Nuclear repulsion energy = 9.190192913249 + + Numeric. integr. density = 10.000000015178 + + Total iterative time = 0.8s + + + + center of mass + -------------- + x = 0.00655896 y = -2.70763099 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.932788418146 -1.012878788605 0.000000000000 + -1.012878788605 5.594246286259 0.000000000000 + 0.000000000000 0.000000000000 2.131013907254 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 6.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 17.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 17.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 bqO -0.122316 2.891221 0.000000 -0.000002 0.000012 0.000000 + 2 bqH 1.543042 3.590238 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.106338 1.083694 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.105399 -2.635929 0.000000 0.000149 0.000114 0.000000 + 5 H -0.777772 -3.276612 -1.443159 -0.000078 -0.000077 -0.001195 + 6 H -0.777772 -3.276612 1.443159 -0.000078 -0.000077 0.001195 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.93 | + ---------------------------------------- + | WALL | 0.01 | 0.93 | + ---------------------------------------- + + + dft BSSE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.122316 2.891221 0.000000 0.000001 -0.000000 0.000000 + 2 H 1.543042 3.590238 0.000000 0.000000 -0.000001 -0.000000 + 3 H 0.106338 1.083694 0.000000 0.000000 0.000001 -0.000000 + 4 O 0.105399 -2.635929 0.000000 -0.000001 -0.000001 0.000000 + 5 H -0.777772 -3.276612 -1.443159 -0.000000 0.000000 0.000001 + 6 H -0.777772 -3.276612 1.443159 -0.000000 0.000000 -0.000001 + + + + BSSE error = 0.000114911762 + Supermolecular energy = -152.860112786142 + Corrected energy = -152.859997874380 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 8 -152.85999787 -2.9D-09 0.00000 0.00000 0.00002 0.00004 214.7 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95575 -0.00000 + 2 Stretch 1 3 0.96412 -0.00000 + 3 Stretch 3 4 1.96834 -0.00000 + 4 Stretch 4 5 0.95738 -0.00000 + 5 Stretch 4 6 0.95738 -0.00000 + 6 Bend 1 3 4 172.77587 0.00000 + 7 Bend 2 1 3 105.56007 -0.00000 + 8 Bend 3 4 5 110.74748 0.00000 + 9 Bend 3 4 6 110.74748 0.00000 + 10 Bend 5 4 6 105.81861 -0.00000 + 11 Torsion 1 3 4 5 58.53928 0.00000 + 12 Torsion 1 3 4 6 -58.53928 -0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 8 -152.85999787 -2.9D-09 0.00000 0.00000 0.00002 0.00004 214.7 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95575 -0.00000 + 2 Stretch 1 3 0.96412 -0.00000 + 3 Stretch 3 4 1.96834 -0.00000 + 4 Stretch 4 5 0.95738 -0.00000 + 5 Stretch 4 6 0.95738 -0.00000 + 6 Bend 1 3 4 172.77587 0.00000 + 7 Bend 2 1 3 105.56007 -0.00000 + 8 Bend 3 4 5 110.74748 0.00000 + 9 Bend 3 4 6 110.74748 0.00000 + 10 Bend 5 4 6 105.81861 -0.00000 + 11 Torsion 1 3 4 5 58.53928 0.00000 + 12 Torsion 1 3 4 6 -58.53928 -0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06472681 1.52996812 0.00000000 + 2 H 1.0000 0.81654298 1.89987218 0.00000000 + 3 H 1.0000 0.05627146 0.57346634 0.00000000 + 4 O 8.0000 0.05577470 -1.39487366 0.00000000 + 5 H 1.0000 -0.41157903 -1.73390855 -0.76368693 + 6 H 1.0000 -0.41157903 -1.73390855 0.76368693 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5394530650 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0414993821 0.1630400080 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Change + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95575 -0.00000 + 2 Stretch 1 3 0.96412 -0.00010 + 3 Stretch 3 4 1.96834 0.00419 + 4 Stretch 4 5 0.95738 -0.00002 + 5 Stretch 4 6 0.95738 -0.00002 + 6 Bend 1 3 4 172.77587 0.25122 + 7 Bend 2 1 3 105.56007 -0.00276 + 8 Bend 3 4 5 110.74748 0.39899 + 9 Bend 3 4 6 110.74748 0.39899 + 10 Bend 5 4 6 105.81861 0.00215 + 11 Torsion 1 3 4 5 58.53928 0.24458 + 12 Torsion 1 3 4 6 -58.53928 -0.24458 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.80611 | 0.95575 + 3 H | 1 O | 1.82193 | 0.96412 + 5 H | 4 O | 1.80919 | 0.95738 + 6 H | 4 O | 1.80919 | 0.95738 + ------------------------------------------------------------------------------ + number of included internuclear distances: 4 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 105.56 + 5 H | 4 O | 6 H | 105.82 + ------------------------------------------------------------------------------ + number of included internuclear angles: 2 + ============================================================================== + + + + + Task times cpu: 131.3s wall: 141.0s NWChem Input Module @@ -148469,24 +152355,18 @@ task dft energy MA_summarize_allocated_blocks: starting scan ... -heap block 'gridpts', handle 85, address 0x562a82807f78: - type of elements: double precision - number of elements: 9304257 - address of client space: 0x562a82808000 - index for client space: 14632515 - total number of bytes: 74434200 -MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 1 0 + current number of blocks 0 0 maximum number of blocks 26 66 - current total bytes 74434200 0 - maximum total bytes 75477496 56111112 - maximum total K-bytes 75478 56112 - maximum total M-bytes 76 57 + current total bytes 0 0 + maximum total bytes 75772440 58371000 + maximum total K-bytes 75773 58371 + maximum total M-bytes 76 59 CITATION @@ -148522,25 +152402,24 @@ MA usage statistics: AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, - N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, - J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, - A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, - A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, - D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, - A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, - M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, - J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, - J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, - M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, - J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 109.6s wall: 109.6s + Total times cpu: 198.6s wall: 215.1s diff --git a/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.nw b/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.nw index 9bbf88b96e..ca8424d4cf 100644 --- a/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.nw +++ b/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.nw @@ -1,14 +1,14 @@ echo start metagga_dat geometry - li 1.41886094 -0.97519294 -0.00213685 - h 0.52227920 0.01448403 -1.37641561 - h -0.99294465 3.13015382 -0.16071498 - h 0.52812846 0.02093224 1.36933229 - li -0.72646082 -1.23567921 1.93800611 - li 0.10745306 1.27247387 -0.00525518 - li -0.73084646 -1.24632666 -1.93625430 - h -0.26448317 3.39416572 0.20706284 + li 0.01002691 -0.94366842 1.43225550 + h -1.37286946 0.02420936 0.52629308 + h -0.02940706 3.13404608 -1.03053445 + h 1.37316029 0.05159532 0.52604548 + li 1.94807292 -1.21726078 -0.71290509 + li -0.01236479 1.28755446 0.09274502 + li -1.92253586 -1.25587660 -0.71259553 + h -0.03460612 3.40646322 -0.30519899 end charge +1 @@ -36,4 +36,4 @@ driver end task dft optimize -task dft frequencies +task dft frequencies numerical diff --git a/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.out b/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.out index 12e8008745..d3cb7e3fc3 100644 --- a/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.out +++ b/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.out @@ -1,20 +1,20 @@ - argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.nw + argument 1 = /Users/edo/nwchem/nwchem/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.nw NWChem w/ OpenMP: maximum threads = 1 - + ============================== echo of input deck ============================== echo start metagga_dat geometry - li 1.41886094 -0.97519294 -0.00213685 - h 0.52227920 0.01448403 -1.37641561 - h -0.99294465 3.13015382 -0.16071498 - h 0.52812846 0.02093224 1.36933229 - li -0.72646082 -1.23567921 1.93800611 - li 0.10745306 1.27247387 -0.00525518 - li -0.73084646 -1.24632666 -1.93625430 - h -0.26448317 3.39416572 0.20706284 + li -0.17036785 -1.98851350 -0.18507277 + h -1.01806151 -0.68248269 0.95329029 + h 1.01857781 2.53447495 1.00947394 + h 0.94209146 -0.66236475 -1.03431540 + li -0.01062190 -0.52136326 -2.65460581 + li 0.44732563 0.45170443 0.44804325 + li -2.65441252 -0.54556895 0.02865581 + h 1.47021538 2.12430588 1.46349018 end charge +1 @@ -28,8 +28,6 @@ dft direct odft mult 2 - grid fine - convergence energy 1d-8 xc xm05 maxiter 100 print low @@ -42,32 +40,32 @@ driver end task dft optimize -task dft frequencies +task dft frequencies numerical ================================================================================ - - - Northwest Computational Chemistry Package (NWChem) 7.3.1 + + + Northwest Computational Chemistry Package (NWChem) 7.0.1 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2025 + + Copyright (c) 1994-2020 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -83,17 +81,17 @@ task dft frequencies Job information --------------- - hostname = mica - program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem - date = Tue Jan 27 11:04:19 2026 + hostname = WE40672 + program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem + date = Fri Apr 8 13:00:04 2022 - compiled = Mon_Jan_26_20:52:02_2026 - source = /data/edo/nwchem/nwchem_libstdcpp-error - nwchem branch = 7.3.1 - nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 - ga revision = 5.9.2 + compiled = Fri_Apr_08_11:52:45_2022 + source = /Users/edo/nwchem/nwchem + nwchem branch = 7.0.0 + nwchem revision = nwchem_on_git-3640-g2b2ee1532b + ga revision = 5.8.1 use scalapack = T - input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.nw + input = /Users/edo/nwchem/nwchem/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.nw prefix = metagga_dat. data base = ./metagga_dat.db status = startup @@ -105,27 +103,27 @@ task dft frequencies Memory information ------------------ - heap = 26214400 doubles = 200.0 Mbytes - stack = 26214397 doubles = 200.0 Mbytes - global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857597 doubles = 800.0 Mbytes + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) @@ -136,154 +134,154 @@ task dft frequencies auto-z ------ autoz: The atoms group into disjoint clusters - cluster 1: 1 2 4 5 6 7 - cluster 2: 3 8 - Connecting clusters 1 2 via atoms 6 8 r = 2.16 + cluster 1: 1 2 4 5 6 7 + cluster 2: 3 8 + Connecting clusters 1 2 via atoms 6 8 r = 2.21 autoz: regenerating connections with new bonds - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.13257940 0.96667326 1.41874016 - 2 h 1.0000 -1.36522107 0.16984278 0.52788867 - 3 h 1.0000 -0.58281575 -3.07967626 -0.99188022 - 4 h 1.0000 1.35505258 -0.20337315 0.52255489 - 5 li 3.0000 2.08141841 0.96652607 -0.73449921 - 6 li 3.0000 -0.17610917 -1.25987892 0.10764017 - 7 li 3.0000 -1.75667512 1.49466863 -0.72310576 - 8 h 1.0000 -0.25065631 -3.39076049 -0.26488940 - + 1 li 3.0000 0.01175668 -0.94182900 1.43385605 + 2 h 1.0000 -1.39693485 0.01940696 0.53286488 + 3 h 1.0000 -0.02340414 3.20836646 -1.03040844 + 4 h 1.0000 1.39448563 0.05330213 0.53095852 + 5 li 3.0000 1.89541199 -1.26848035 -0.71597734 + 6 li 3.0000 -0.01558378 1.27781462 0.08868715 + 7 li 3.0000 -1.87132331 -1.31103659 -0.71461837 + 8 h 1.0000 -0.03493139 3.44951840 -0.30925743 + Atomic Mass ----------- - + li 7.016000 h 1.007825 - - Effective nuclear repulsion energy (a.u.) 19.9211429500 + + Effective nuclear repulsion energy (a.u.) 19.9486909257 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000000 0.0000000000 0.0000000000 - + -0.0000000000 -0.0000000000 -0.0000000000 + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 1.91624 - 2 Stretch 1 4 1.91484 - 3 Stretch 1 5 2.90421 - 4 Stretch 1 6 2.60227 - 5 Stretch 1 7 2.90440 - 6 Stretch 2 6 1.90649 - 7 Stretch 2 7 1.86370 - 8 Stretch 3 8 0.85768 - 9 Stretch 4 5 1.86453 - 10 Stretch 4 6 1.90599 - 11 Stretch 6 8 2.16448 - 12 Bend 1 2 6 85.80208 - 13 Bend 1 2 7 100.40688 - 14 Bend 1 4 5 100.41924 - 15 Bend 1 4 6 85.85497 - 16 Bend 1 5 4 40.42561 - 17 Bend 1 6 8 158.92904 - 18 Bend 1 6 2 47.25617 - 19 Bend 1 6 4 47.21506 - 20 Bend 1 7 2 40.45990 - 21 Bend 2 1 4 91.56676 - 22 Bend 2 1 5 100.35837 - 23 Bend 2 1 6 46.94175 - 24 Bend 2 1 7 39.13322 - 25 Bend 2 6 8 139.00253 - 26 Bend 2 6 4 92.14247 - 27 Bend 3 8 6 78.58874 - 28 Bend 4 1 5 39.15515 - 29 Bend 4 1 6 46.92997 - 30 Bend 4 1 7 100.44087 - 31 Bend 4 6 8 127.64997 - 32 Bend 5 1 6 72.90287 - 33 Bend 5 1 7 83.67014 - 34 Bend 5 4 6 120.93022 - 35 Bend 6 1 7 72.95245 - 36 Bend 6 2 7 121.07321 - 37 Torsion 1 2 6 8 150.87810 - 38 Torsion 1 2 6 4 -16.23365 - 39 Torsion 1 4 6 8 -153.10508 - 40 Torsion 1 4 6 2 16.24472 - 41 Torsion 1 5 4 6 91.40421 - 42 Torsion 1 6 8 3 170.20710 - 43 Torsion 1 6 2 7 99.62719 - 44 Torsion 1 6 4 5 -99.66917 - 45 Torsion 1 7 2 6 -91.36249 - 46 Torsion 2 1 4 5 104.55310 - 47 Torsion 2 1 4 6 -16.15442 - 48 Torsion 2 1 5 4 -79.60379 - 49 Torsion 2 1 6 8 -117.37340 - 50 Torsion 2 1 6 4 157.62627 - 51 Torsion 2 6 8 3 73.98766 - 52 Torsion 2 6 1 4 -157.62627 - 53 Torsion 2 6 1 5 -123.01619 - 54 Torsion 2 6 1 7 -34.52517 - 55 Torsion 2 6 4 5 -83.42444 - 56 Torsion 2 7 1 4 79.48887 - 57 Torsion 2 7 1 5 115.02276 - 58 Torsion 2 7 1 6 41.00711 - 59 Torsion 3 8 6 4 -122.36319 - 60 Torsion 4 1 2 6 16.15123 - 61 Torsion 4 1 2 7 -104.69239 - 62 Torsion 4 1 6 8 85.00032 - 63 Torsion 4 5 1 6 -41.08136 - 64 Torsion 4 5 1 7 -115.15025 - 65 Torsion 4 6 1 5 34.61008 - 66 Torsion 4 6 1 7 123.10110 - 67 Torsion 4 6 2 7 83.39354 - 68 Torsion 5 1 2 6 54.56156 - 69 Torsion 5 1 2 7 -66.28207 - 70 Torsion 5 1 4 6 -120.70752 - 71 Torsion 5 1 6 8 119.61040 - 72 Torsion 5 4 1 6 120.70752 - 73 Torsion 5 4 1 7 66.18092 - 74 Torsion 5 4 6 8 107.22576 - 75 Torsion 6 1 2 7 -120.84363 - 76 Torsion 6 2 1 7 120.84363 - 77 Torsion 6 4 1 7 -54.52660 - 78 Torsion 7 1 6 8 -151.89857 - 79 Torsion 7 2 6 8 -109.49471 - - + 1 Stretch 1 2 1.92877 + 2 Stretch 1 4 1.92807 + 3 Stretch 1 5 2.87692 + 4 Stretch 1 6 2.59558 + 5 Stretch 1 7 2.88067 + 6 Stretch 2 6 1.92068 + 7 Stretch 2 7 1.88450 + 8 Stretch 3 8 0.76049 + 9 Stretch 4 5 1.88491 + 10 Stretch 4 6 1.91920 + 11 Stretch 6 8 2.20795 + 12 Bend 1 2 6 84.79508 + 13 Bend 1 2 7 98.11949 + 14 Bend 1 4 5 97.95807 + 15 Bend 1 4 6 84.85449 + 16 Bend 1 5 4 41.58512 + 17 Bend 1 6 8 159.16737 + 18 Bend 1 6 2 47.73440 + 19 Bend 1 6 4 47.71725 + 20 Bend 1 7 2 41.51731 + 21 Bend 2 1 4 92.74010 + 22 Bend 2 1 5 100.70261 + 23 Bend 2 1 6 47.47052 + 24 Bend 2 1 7 40.36320 + 25 Bend 2 6 8 132.82896 + 26 Bend 2 6 4 93.27240 + 27 Bend 3 8 6 81.88742 + 28 Bend 4 1 5 40.45681 + 29 Bend 4 1 6 47.42826 + 30 Bend 4 1 7 100.70138 + 31 Bend 4 6 8 132.49542 + 32 Bend 5 1 6 73.54385 + 33 Bend 5 1 7 81.72761 + 34 Bend 5 4 6 119.35532 + 35 Bend 6 1 7 73.51238 + 36 Bend 6 2 7 119.37449 + 37 Torsion 1 2 6 8 -151.59782 + 38 Torsion 1 2 6 4 15.72348 + 39 Torsion 1 4 6 8 151.66239 + 40 Torsion 1 4 6 2 -15.72787 + 41 Torsion 1 5 4 6 -88.55188 + 42 Torsion 1 6 8 3 178.81667 + 43 Torsion 1 6 2 7 -96.40015 + 44 Torsion 1 6 4 5 96.24846 + 45 Torsion 1 7 2 6 88.57601 + 46 Torsion 2 1 4 5 -103.32121 + 47 Torsion 2 1 4 6 15.65234 + 48 Torsion 2 1 5 4 81.56724 + 49 Torsion 2 1 6 8 101.22094 + 50 Torsion 2 1 6 4 -158.54967 + 51 Torsion 2 6 8 3 -99.38322 + 52 Torsion 2 6 1 4 158.54967 + 53 Torsion 2 6 1 5 122.25699 + 54 Torsion 2 6 1 7 36.21536 + 55 Torsion 2 6 4 5 80.52058 + 56 Torsion 2 7 1 4 -81.53452 + 57 Torsion 2 7 1 5 -117.44052 + 58 Torsion 2 7 1 6 -42.24388 + 59 Torsion 3 8 6 4 97.90553 + 60 Torsion 4 1 2 6 -15.64147 + 61 Torsion 4 1 2 7 103.34074 + 62 Torsion 4 1 6 8 -100.22939 + 63 Torsion 4 5 1 6 42.20459 + 64 Torsion 4 5 1 7 117.36607 + 65 Torsion 4 6 1 5 -36.29269 + 66 Torsion 4 6 1 7 -122.33432 + 67 Torsion 4 6 2 7 -80.67666 + 68 Torsion 5 1 2 6 -55.62701 + 69 Torsion 5 1 2 7 63.35521 + 70 Torsion 5 1 4 6 118.97355 + 71 Torsion 5 1 6 8 -136.52207 + 72 Torsion 5 4 1 6 -118.97355 + 73 Torsion 5 4 1 7 -63.43180 + 74 Torsion 5 4 6 8 -112.08916 + 75 Torsion 6 1 2 7 118.98222 + 76 Torsion 6 2 1 7 -118.98222 + 77 Torsion 6 4 1 7 55.54175 + 78 Torsion 7 1 6 8 137.43630 + 79 Torsion 7 2 6 8 112.00203 + + XYZ format geometry ------------------- 8 geometry - li 0.13257940 0.96667326 1.41874016 - h -1.36522107 0.16984278 0.52788867 - h -0.58281575 -3.07967626 -0.99188022 - h 1.35505258 -0.20337315 0.52255489 - li 2.08141841 0.96652607 -0.73449921 - li -0.17610917 -1.25987892 0.10764017 - li -1.75667512 1.49466863 -0.72310576 - h -0.25065631 -3.39076049 -0.26488940 - + li 0.01175668 -0.94182900 1.43385605 + h -1.39693485 0.01940696 0.53286488 + h -0.02340414 3.20836646 -1.03040844 + h 1.39448563 0.05330213 0.53095852 + li 1.89541199 -1.26848035 -0.71597734 + li -0.01558378 1.27781462 0.08868715 + li -1.87132331 -1.31103659 -0.71461837 + h -0.03493139 3.44951840 -0.30925743 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 6 li | 1 li | 4.91758 | 2.60227 + 6 li | 1 li | 4.90494 | 2.59558 ------------------------------------------------------------------------------ number of included internuclear distances: 1 ============================================================================== @@ -308,16 +306,16 @@ task dft frequencies * Weigend Coulomb Fitting on all atoms - + Deleted DRIVER restart files - - - + + + NWChem Geometry Optimization ---------------------------- - - - no constraints, skipping 0.000000000000000E+000 + + + no constraints, skipping 0.0000000000000000 maximum gradient threshold (gmax) = 0.000015 rms gradient threshold (grms) = 0.000010 maximum cartesian step threshold (xmax) = 0.000060 @@ -341,7 +339,7 @@ task dft frequencies Energy Minimization ------------------- - + Names of Z-matrix variables 1 2 3 4 5 6 7 8 9 10 @@ -359,54 +357,54 @@ task dft frequencies 66 67 68 69 70 71 72 73 74 75 76 77 78 79 - + Variables with the same non-blank name are constrained to be equal - - + + Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.13257940 0.96667326 1.41874016 - 2 h 1.0000 -1.36522107 0.16984278 0.52788867 - 3 h 1.0000 -0.58281575 -3.07967626 -0.99188022 - 4 h 1.0000 1.35505258 -0.20337315 0.52255489 - 5 li 3.0000 2.08141841 0.96652607 -0.73449921 - 6 li 3.0000 -0.17610917 -1.25987892 0.10764017 - 7 li 3.0000 -1.75667512 1.49466863 -0.72310576 - 8 h 1.0000 -0.25065631 -3.39076049 -0.26488940 - + 1 li 3.0000 0.01175668 -0.94182900 1.43385605 + 2 h 1.0000 -1.39693485 0.01940696 0.53286488 + 3 h 1.0000 -0.02340414 3.20836646 -1.03040844 + 4 h 1.0000 1.39448563 0.05330213 0.53095852 + 5 li 3.0000 1.89541199 -1.26848035 -0.71597734 + 6 li 3.0000 -0.01558378 1.27781462 0.08868715 + 7 li 3.0000 -1.87132331 -1.31103659 -0.71461837 + 8 h 1.0000 -0.03493139 3.44951840 -0.30925743 + Atomic Mass ----------- - + li 7.016000 h 1.007825 - - Effective nuclear repulsion energy (a.u.) 19.9211429500 + + Effective nuclear repulsion energy (a.u.) 19.9486909257 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000000 0.0000000000 0.0000000000 - - + -0.0000000000 -0.0000000000 -0.0000000000 + + NWChem DFT Module ----------------- - - + + Basis "ao basis" -> "ao basis" (spherical) ----- li (Lithium) @@ -418,18 +416,18 @@ task dft frequencies 1 S 9.05599444E+00 0.202688 1 S 2.45030091E+00 0.486066 1 S 7.22095719E-01 0.436270 - + 2 S 5.28108847E-02 1.000000 - + 3 S 2.09609488E-02 1.000000 - + 4 P 1.45000000E+00 0.258600 4 P 3.00000000E-01 1.000000 - + 5 P 8.20000000E-02 1.000000 - + 6 P 2.63476625E-02 1.000000 - + h (Hydrogen) ------------ Exponent Coefficients @@ -437,13 +435,13 @@ task dft frequencies 1 S 1.30107010E+01 0.019682 1 S 1.96225720E+00 0.137965 1 S 4.44537960E-01 0.478319 - + 2 S 1.21949620E-01 1.000000 - + 3 P 8.00000000E-01 1.000000 - - 4 P 1.17040990E-01 1.000000 - + + 4 P 1.17040991E-01 1.000000 + Summary of "ao basis" -> "ao basis" (spherical) @@ -464,41 +462,41 @@ task dft frequencies 1 S 1.62934274E+02 0.054218 1 S 5.73246735E+01 0.177678 1 S 2.16427314E+01 0.418115 - 1 S 8.73453750E+00 0.653524 + 1 S 8.73453750E+00 0.653525 1 S 3.74910390E+00 0.549262 1 S 1.70067540E+00 0.170143 - + 2 S 8.09085900E-01 1.000000 - + 3 S 4.00093300E-01 1.000000 - + 4 S 2.03579300E-01 1.000000 - + 5 S 1.05420100E-01 1.000000 - + 6 S 5.49139000E-02 1.000000 - + 7 P 1.07024696E+01 0.007292 7 P 3.65515430E+00 0.006094 - + 8 P 1.24640130E+00 1.000000 - + 9 P 4.24628200E-01 1.000000 - + 10 P 1.44619200E-01 1.000000 - + 11 D 1.15106470E+00 -0.001431 11 D 6.01911200E-01 0.003897 - + 12 D 3.10957300E-01 1.000000 - + 13 D 1.60003200E-01 1.000000 - + 14 F 5.96791800E-01 0.001049 14 F 1.79068700E-01 0.000647 - + 15 G 1.04601300E+00 1.000000 - + h (Hydrogen) ------------ Exponent Coefficients @@ -506,16 +504,16 @@ task dft frequencies 1 S 1.56752927E+01 0.018689 1 S 3.60635780E+00 0.063167 1 S 1.20800160E+00 0.120461 - + 2 S 4.72679400E-01 1.000000 - + 3 S 2.01810000E-01 1.000000 - + 4 P 2.02813650E+00 1.000000 4 P 5.35873000E-01 1.000000 - + 5 D 2.21651240E+00 1.000000 - + Summary of "cd basis" -> "cd basis" (spherical) @@ -526,48 +524,5968 @@ task dft frequencies h Weigend Coulomb Fitting 5 11 3s1p1d - + Caching 1-el integrals - Time after variat. SCF: 0.3 - Time prior to 1st pass: 0.3 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.8955526350 -5.18D+01 1.15D-02 3.52D-02 0.8 - 6.54D-03 3.07D-02 - d= 0,ls=0.0,diis 2 -31.9143542259 -1.88D-02 5.12D-03 1.15D-02 1.3 - 2.76D-03 1.09D-02 - d= 0,ls=0.0,diis 3 -31.9278123769 -1.35D-02 1.82D-03 2.06D-03 1.8 - 7.64D-04 1.56D-03 - d= 0,ls=0.0,diis 4 -31.9306155757 -2.80D-03 7.53D-04 4.27D-05 2.3 - 1.93D-04 3.03D-05 - d= 0,ls=0.0,diis 5 -31.9306535080 -3.79D-05 3.59D-04 1.09D-05 2.8 - 6.59D-05 6.29D-06 + Time after variat. SCF: 0.7 + Time prior to 1st pass: 0.7 Resetting Diis - d= 0,ls=0.0,diis 6 -31.9306652130 -1.17D-05 1.57D-04 3.42D-06 3.3 - 2.52D-05 1.86D-06 - d= 0,ls=0.0,diis 7 -31.9306706556 -5.44D-06 3.56D-05 6.71D-08 3.8 - 7.66D-06 5.26D-08 - d= 0,ls=0.0,diis 8 -31.9306705588 9.68D-08 2.76D-05 1.19D-07 4.2 - 4.23D-06 7.41D-08 - d= 0,ls=0.0,diis 9 -31.9306707565 -1.98D-07 4.58D-06 3.55D-09 4.7 - 8.77D-07 1.89D-09 - d= 0,ls=0.0,diis 10 -31.9306707620 -5.47D-09 8.23D-07 9.05D-11 5.2 - 2.48D-07 8.55D-11 - Total DFT energy = -31.930670762016 - One electron energy = -78.788734548105 - Coulomb energy = 35.307982903348 - Exchange-Corr. energy = -8.371062067273 - Nuclear repulsion energy = 19.921142950014 + Total DFT energy = -31.933794407138 + One electron energy = -78.795937214584 + Coulomb energy = 35.307441610444 + Exchange-Corr. energy = -8.393989728667 + Nuclear repulsion energy = 19.948690925669 - Numeric. integr. density = 15.000003030471 + Numeric. integr. density = 14.999987342320 + + Total iterative time = 8.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7512 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.022217 -1.779799 2.709595 0.000056 -0.000361 -0.000715 + 2 h -2.639824 0.036674 1.006969 -0.001292 0.000685 0.000685 + 3 h -0.044227 6.062933 -1.947190 -0.000148 0.003766 0.009188 + 4 h 2.635196 0.100726 1.003366 0.001246 0.000783 0.000680 + 5 li 3.581809 -2.397080 -1.353001 -0.000498 -0.000610 -0.000205 + 6 li -0.029449 2.414720 0.167594 0.000019 -0.000852 0.000189 + 7 li -3.536288 -2.477500 -1.350433 0.000462 -0.000587 -0.000253 + 8 h -0.066011 6.518645 -0.584412 0.000155 -0.002824 -0.009569 + + no constraints, skipping 0.0000000000000000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -31.93379441 0.0D+00 0.00991 0.00113 0.00000 0.00000 12.1 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92877 0.00019 + 2 Stretch 1 4 1.92807 0.00018 + 3 Stretch 1 5 2.87692 0.00007 + 4 Stretch 1 6 2.59558 0.00025 + 5 Stretch 1 7 2.88067 0.00011 + 6 Stretch 2 6 1.92068 0.00027 + 7 Stretch 2 7 1.88450 0.00026 + 8 Stretch 3 8 0.76049 -0.00991 + 9 Stretch 4 5 1.88491 0.00025 + 10 Stretch 4 6 1.91920 0.00024 + 11 Stretch 6 8 2.20795 0.00100 + 12 Bend 1 2 6 84.79508 -0.00004 + 13 Bend 1 2 7 98.11949 -0.00019 + 14 Bend 1 4 5 97.95807 -0.00020 + 15 Bend 1 4 6 84.85449 -0.00002 + 16 Bend 1 5 4 41.58512 0.00009 + 17 Bend 1 6 8 159.16737 0.00007 + 18 Bend 1 6 2 47.73440 -0.00000 + 19 Bend 1 6 4 47.71725 -0.00000 + 20 Bend 1 7 2 41.51731 0.00008 + 21 Bend 2 1 4 92.74010 0.00009 + 22 Bend 2 1 5 100.70261 0.00008 + 23 Bend 2 1 6 47.47052 0.00004 + 24 Bend 2 1 7 40.36320 0.00011 + 25 Bend 2 6 8 132.82896 -0.00000 + 26 Bend 2 6 4 93.27240 0.00001 + 27 Bend 3 8 6 81.88742 0.00050 + 28 Bend 4 1 5 40.45681 0.00012 + 29 Bend 4 1 6 47.42826 0.00003 + 30 Bend 4 1 7 100.70138 0.00008 + 31 Bend 4 6 8 132.49542 -0.00000 + 32 Bend 5 1 6 73.54385 0.00008 + 33 Bend 5 1 7 81.72761 -0.00005 + 34 Bend 5 4 6 119.35532 -0.00006 + 35 Bend 6 1 7 73.51238 0.00009 + 36 Bend 6 2 7 119.37449 -0.00006 + 37 Torsion 1 2 6 8 -151.59782 -0.00009 + 38 Torsion 1 2 6 4 15.72348 -0.00007 + 39 Torsion 1 4 6 8 151.66239 0.00009 + 40 Torsion 1 4 6 2 -15.72787 0.00007 + 41 Torsion 1 5 4 6 -88.55188 0.00015 + 42 Torsion 1 6 8 3 178.81667 -0.00000 + 43 Torsion 1 6 2 7 -96.40015 0.00023 + 44 Torsion 1 6 4 5 96.24846 -0.00024 + 45 Torsion 1 7 2 6 88.57601 -0.00016 + 46 Torsion 2 1 4 5 -103.32121 -0.00000 + 47 Torsion 2 1 4 6 15.65234 -0.00006 + 48 Torsion 2 1 5 4 81.56724 0.00008 + 49 Torsion 2 1 6 8 101.22094 -0.00004 + 50 Torsion 2 1 6 4 -158.54967 -0.00010 + 51 Torsion 2 6 8 3 -99.38322 0.00002 + 52 Torsion 2 6 1 4 158.54967 0.00010 + 53 Torsion 2 6 1 5 122.25699 -0.00001 + 54 Torsion 2 6 1 7 36.21536 0.00010 + 55 Torsion 2 6 4 5 80.52058 -0.00017 + 56 Torsion 2 7 1 4 -81.53452 -0.00007 + 57 Torsion 2 7 1 5 -117.44052 -0.00014 + 58 Torsion 2 7 1 6 -42.24388 -0.00004 + 59 Torsion 3 8 6 4 97.90553 -0.00002 + 60 Torsion 4 1 2 6 -15.64147 0.00006 + 61 Torsion 4 1 2 7 103.34074 0.00000 + 62 Torsion 4 1 6 8 -100.22939 0.00005 + 63 Torsion 4 5 1 6 42.20459 0.00003 + 64 Torsion 4 5 1 7 117.36607 0.00013 + 65 Torsion 4 6 1 5 -36.29269 -0.00010 + 66 Torsion 4 6 1 7 -122.33432 0.00000 + 67 Torsion 4 6 2 7 -80.67666 0.00016 + 68 Torsion 5 1 2 6 -55.62701 -0.00007 + 69 Torsion 5 1 2 7 63.35521 -0.00012 + 70 Torsion 5 1 4 6 118.97355 -0.00006 + 71 Torsion 5 1 6 8 -136.52207 -0.00005 + 72 Torsion 5 4 1 6 -118.97355 0.00006 + 73 Torsion 5 4 1 7 -63.43180 0.00012 + 74 Torsion 5 4 6 8 -112.08916 -0.00015 + 75 Torsion 6 1 2 7 118.98222 -0.00006 + 76 Torsion 6 2 1 7 -118.98222 0.00006 + 77 Torsion 6 4 1 7 55.54175 0.00006 + 78 Torsion 7 1 6 8 137.43630 0.00005 + 79 Torsion 7 2 6 8 112.00203 0.00014 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 12.4 + Time prior to 1st pass: 12.4 + + + Total DFT energy = -31.933952370635 + One electron energy = -78.793572963976 + Coulomb energy = 35.306992028374 + Exchange-Corr. energy = -8.388934786349 + Nuclear repulsion energy = 19.941563351316 + + Numeric. integr. density = 14.999986510011 + + Total iterative time = 4.9s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7512 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-4.1D-04 hess= 2.6D-04 energy= -31.933952 mode=downhill + new step= 0.81 predicted energy= -31.933962 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.01171788 -0.94226709 1.43326777 + 2 h 1.0000 -1.39519216 0.02009614 0.53310014 + 3 h 1.0000 -0.02327480 3.19835071 -1.03804561 + 4 h 1.0000 1.39274575 0.05383127 0.53122343 + 5 li 3.0000 1.89764461 -1.26343587 -0.71667438 + 6 li 3.0000 -0.01561673 1.27926020 0.09103830 + 7 li 3.0000 -1.87356423 -1.30604277 -0.71526600 + 8 h 1.0000 -0.03498349 3.44727006 -0.30253864 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9428490555 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0003025706 0.0417469950 0.0015805880 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 17.6 + Time prior to 1st pass: 17.6 + + + Total DFT energy = -31.933960585216 + One electron energy = -78.793952975300 + Coulomb energy = 35.307035579722 + Exchange-Corr. energy = -8.389892245112 + Nuclear repulsion energy = 19.942849055474 + + Numeric. integr. density = 14.999986572694 + + Total iterative time = 3.6s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7512 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.022144 -1.780627 2.708483 0.000054 -0.000339 -0.000689 + 2 h -2.636531 0.037976 1.007413 -0.001188 0.000668 0.000634 + 3 h -0.043983 6.044006 -1.961622 0.000016 0.000264 -0.001078 + 4 h 2.631908 0.101726 1.003867 0.001144 0.000761 0.000630 + 5 li 3.586028 -2.387548 -1.354318 -0.000478 -0.000574 -0.000187 + 6 li -0.029511 2.417451 0.172037 0.000016 -0.000789 0.000192 + 7 li -3.540523 -2.468063 -1.351657 0.000443 -0.000552 -0.000233 + 8 h -0.066109 6.514396 -0.571715 -0.000008 0.000560 0.000730 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -31.93396059 -1.7D-04 0.00094 0.00019 0.00653 0.01907 23.9 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92765 0.00017 + 2 Stretch 1 4 1.92695 0.00016 + 3 Stretch 1 5 2.87787 0.00006 + 4 Stretch 1 6 2.59567 0.00022 + 5 Stretch 1 7 2.88146 0.00009 + 6 Stretch 2 6 1.91941 0.00023 + 7 Stretch 2 7 1.88306 0.00025 + 8 Stretch 3 8 0.77657 0.00094 + 9 Stretch 4 5 1.88344 0.00023 + 10 Stretch 4 6 1.91805 0.00020 + 11 Stretch 6 8 2.20353 0.00087 + 12 Bend 1 2 6 84.86377 -0.00004 + 13 Bend 1 2 7 98.24485 -0.00018 + 14 Bend 1 4 5 98.09103 -0.00019 + 15 Bend 1 4 6 84.91990 -0.00002 + 16 Bend 1 5 4 41.52221 0.00008 + 17 Bend 1 6 8 159.15003 0.00006 + 18 Bend 1 6 2 47.70236 -0.00000 + 19 Bend 1 6 4 47.68494 -0.00000 + 20 Bend 1 7 2 41.45790 0.00007 + 21 Bend 2 1 4 92.65995 0.00007 + 22 Bend 2 1 5 100.66964 0.00007 + 23 Bend 2 1 6 47.43387 0.00004 + 24 Bend 2 1 7 40.29724 0.00011 + 25 Bend 2 6 8 132.86397 -0.00001 + 26 Bend 2 6 4 93.19733 0.00002 + 27 Bend 3 8 6 81.58546 0.00046 + 28 Bend 4 1 5 40.38676 0.00011 + 29 Bend 4 1 6 47.39516 0.00002 + 30 Bend 4 1 7 100.66860 0.00007 + 31 Bend 4 6 8 132.53480 -0.00001 + 32 Bend 5 1 6 73.50732 0.00008 + 33 Bend 5 1 7 81.81530 -0.00006 + 34 Bend 5 4 6 119.44697 -0.00005 + 35 Bend 6 1 7 73.47621 0.00008 + 36 Bend 6 2 7 119.46586 -0.00005 + 37 Torsion 1 2 6 8 -151.55843 -0.00009 + 38 Torsion 1 2 6 4 15.76084 -0.00006 + 39 Torsion 1 4 6 8 151.62211 0.00009 + 40 Torsion 1 4 6 2 -15.76532 0.00006 + 41 Torsion 1 5 4 6 -88.71361 0.00014 + 42 Torsion 1 6 8 3 178.82809 -0.00000 + 43 Torsion 1 6 2 7 -96.57993 0.00022 + 44 Torsion 1 6 4 5 96.43505 -0.00023 + 45 Torsion 1 7 2 6 88.73760 -0.00015 + 46 Torsion 2 1 4 5 -103.38176 -0.00000 + 47 Torsion 2 1 4 6 15.68846 -0.00005 + 48 Torsion 2 1 5 4 81.45460 0.00007 + 49 Torsion 2 1 6 8 101.24740 -0.00004 + 50 Torsion 2 1 6 4 -158.48427 -0.00009 + 51 Torsion 2 6 8 3 -99.38504 0.00002 + 52 Torsion 2 6 1 4 158.48427 0.00009 + 53 Torsion 2 6 1 5 122.28329 -0.00001 + 54 Torsion 2 6 1 7 36.12695 0.00009 + 55 Torsion 2 6 4 5 80.66973 -0.00017 + 56 Torsion 2 7 1 4 -81.42295 -0.00006 + 57 Torsion 2 7 1 5 -117.31166 -0.00012 + 58 Torsion 2 7 1 6 -42.17416 -0.00003 + 59 Torsion 3 8 6 4 97.91909 -0.00002 + 60 Torsion 4 1 2 6 -15.67847 0.00006 + 61 Torsion 4 1 2 7 103.40095 0.00000 + 62 Torsion 4 1 6 8 -100.26833 0.00005 + 63 Torsion 4 5 1 6 42.13823 0.00002 + 64 Torsion 4 5 1 7 117.24103 0.00012 + 65 Torsion 4 6 1 5 -36.20098 -0.00010 + 66 Torsion 4 6 1 7 -122.35733 0.00000 + 67 Torsion 4 6 2 7 -80.81909 0.00016 + 68 Torsion 5 1 2 6 -55.57788 -0.00006 + 69 Torsion 5 1 2 7 63.50154 -0.00012 + 70 Torsion 5 1 4 6 119.07022 -0.00005 + 71 Torsion 5 1 6 8 -136.46931 -0.00005 + 72 Torsion 5 4 1 6 -119.07022 0.00005 + 73 Torsion 5 4 1 7 -63.57431 0.00011 + 74 Torsion 5 4 6 8 -111.94284 -0.00014 + 75 Torsion 6 1 2 7 119.07942 -0.00005 + 76 Torsion 6 2 1 7 -119.07942 0.00005 + 77 Torsion 6 4 1 7 55.49592 0.00006 + 78 Torsion 7 1 6 8 137.37434 0.00005 + 79 Torsion 7 2 6 8 111.86164 0.00013 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 24.1 + Time prior to 1st pass: 24.1 + + + Total DFT energy = -31.933997363426 + One electron energy = -78.816588293486 + Coulomb energy = 35.318429528412 + Exchange-Corr. energy = -8.390294296018 + Nuclear repulsion energy = 19.954455697667 + + Numeric. integr. density = 14.999986825236 + + Total iterative time = 4.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7512 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-3.9D-05 hess= 2.1D-06 energy= -31.933997 mode=restrict + new step= 4.00 predicted energy= -31.934083 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.01141479 -0.93681495 1.43208131 + 2 h 1.0000 -1.38645979 0.02426501 0.52860048 + 3 h 1.0000 -0.02343529 3.16352747 -1.02906604 + 4 h 1.0000 1.38417200 0.05695240 0.52689774 + 5 li 3.0000 1.90935447 -1.24677654 -0.71556351 + 6 li 3.0000 -0.01557309 1.28394612 0.08754594 + 7 li 3.0000 -1.88512239 -1.28934578 -0.71396339 + 8 h 1.0000 -0.03487386 3.43130891 -0.30042752 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9897981287 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0007097883 0.2061319294 -0.0069811854 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 28.9 + Time prior to 1st pass: 28.9 + + + Total DFT energy = -31.934082529230 + One electron energy = -78.885469845438 + Coulomb energy = 35.353103119833 + Exchange-Corr. energy = -8.391513932375 + Nuclear repulsion energy = 19.989798128749 + + Numeric. integr. density = 14.999987926983 + + Total iterative time = 4.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7512 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.021571 -1.770324 2.706241 0.000042 -0.000189 -0.000559 + 2 h -2.620029 0.045854 0.998910 -0.000711 0.000461 0.000411 + 3 h -0.044286 5.978200 -1.944653 0.000017 -0.000107 -0.000855 + 4 h 2.615706 0.107624 0.995692 0.000682 0.000523 0.000410 + 5 li 3.608157 -2.356066 -1.352219 -0.000375 -0.000360 -0.000077 + 6 li -0.029429 2.426306 0.165438 0.000005 -0.000522 0.000057 + 7 li -3.562365 -2.436510 -1.349195 0.000348 -0.000342 -0.000110 + 8 h -0.065902 6.484234 -0.567726 -0.000008 0.000535 0.000722 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -31.93408253 -1.2D-04 0.00084 0.00012 0.01992 0.06584 36.1 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92198 0.00007 + 2 Stretch 1 4 1.92130 0.00007 + 3 Stretch 1 5 2.88282 -0.00002 + 4 Stretch 1 6 2.59621 0.00009 + 5 Stretch 1 7 2.88559 0.00001 + 6 Stretch 2 6 1.91328 0.00010 + 7 Stretch 2 7 1.87569 0.00013 + 8 Stretch 3 8 0.77637 0.00084 + 9 Stretch 4 5 1.87596 0.00013 + 10 Stretch 4 6 1.91255 0.00008 + 11 Stretch 6 8 2.18222 0.00045 + 12 Bend 1 2 6 85.20811 -0.00002 + 13 Bend 1 2 7 98.89163 -0.00012 + 14 Bend 1 4 5 98.77741 -0.00013 + 15 Bend 1 4 6 85.24711 -0.00001 + 16 Bend 1 5 4 41.19784 0.00005 + 17 Bend 1 6 8 159.04984 0.00004 + 18 Bend 1 6 2 47.53719 0.00000 + 19 Bend 1 6 4 47.51861 -0.00000 + 20 Bend 1 7 2 41.15181 0.00005 + 21 Bend 2 1 4 92.26649 0.00003 + 22 Bend 2 1 5 100.50956 0.00004 + 23 Bend 2 1 6 47.25469 0.00002 + 24 Bend 2 1 7 39.95656 0.00007 + 25 Bend 2 6 8 133.04078 -0.00000 + 26 Bend 2 6 4 92.81160 0.00001 + 27 Bend 3 8 6 80.05645 0.00015 + 28 Bend 4 1 5 40.02475 0.00008 + 29 Bend 4 1 6 47.23429 0.00001 + 30 Bend 4 1 7 100.50972 0.00004 + 31 Bend 4 6 8 132.73581 -0.00000 + 32 Bend 5 1 6 73.32161 0.00005 + 33 Bend 5 1 7 82.27138 -0.00005 + 34 Bend 5 4 6 119.90746 -0.00004 + 35 Bend 6 1 7 73.29247 0.00005 + 36 Bend 6 2 7 119.92520 -0.00004 + 37 Torsion 1 2 6 8 -151.34034 -0.00006 + 38 Torsion 1 2 6 4 15.94858 -0.00004 + 39 Torsion 1 4 6 8 151.39921 0.00006 + 40 Torsion 1 4 6 2 -15.95344 0.00004 + 41 Torsion 1 5 4 6 -89.54694 0.00009 + 42 Torsion 1 6 8 3 178.88958 -0.00000 + 43 Torsion 1 6 2 7 -97.51093 0.00015 + 44 Torsion 1 6 4 5 97.40151 -0.00015 + 45 Torsion 1 7 2 6 89.56983 -0.00009 + 46 Torsion 2 1 4 5 -103.69262 0.00000 + 47 Torsion 2 1 4 6 15.87247 -0.00004 + 48 Torsion 2 1 5 4 80.88899 0.00004 + 49 Torsion 2 1 6 8 101.37801 -0.00003 + 50 Torsion 2 1 6 4 -158.15304 -0.00006 + 51 Torsion 2 6 8 3 -99.40793 0.00001 + 52 Torsion 2 6 1 4 158.15304 0.00006 + 53 Torsion 2 6 1 5 122.42434 -0.00001 + 54 Torsion 2 6 1 7 35.67169 0.00007 + 55 Torsion 2 6 4 5 81.44807 -0.00011 + 56 Torsion 2 7 1 4 -80.86291 -0.00003 + 57 Torsion 2 7 1 5 -116.65457 -0.00008 + 58 Torsion 2 7 1 6 -41.82318 -0.00002 + 59 Torsion 3 8 6 4 98.00250 -0.00001 + 60 Torsion 4 1 2 6 -15.86711 0.00004 + 61 Torsion 4 1 2 7 103.70992 0.00000 + 62 Torsion 4 1 6 8 -100.46896 0.00003 + 63 Torsion 4 5 1 6 41.80454 0.00001 + 64 Torsion 4 5 1 7 116.60374 0.00008 + 65 Torsion 4 6 1 5 -35.72870 -0.00007 + 66 Torsion 4 6 1 7 -122.48135 0.00001 + 67 Torsion 4 6 2 7 -81.56236 0.00010 + 68 Torsion 5 1 2 6 -55.32431 -0.00004 + 69 Torsion 5 1 2 7 64.25272 -0.00008 + 70 Torsion 5 1 4 6 119.56510 -0.00004 + 71 Torsion 5 1 6 8 -136.19766 -0.00004 + 72 Torsion 5 4 1 6 -119.56510 0.00004 + 73 Torsion 5 4 1 7 -64.30569 0.00008 + 74 Torsion 5 4 6 8 -111.19928 -0.00010 + 75 Torsion 6 1 2 7 119.57703 -0.00004 + 76 Torsion 6 2 1 7 -119.57703 0.00004 + 77 Torsion 6 4 1 7 55.25941 0.00004 + 78 Torsion 7 1 6 8 137.04970 0.00004 + 79 Torsion 7 2 6 8 111.14873 0.00009 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 36.4 + Time prior to 1st pass: 36.4 + + + Total DFT energy = -31.934142791417 + One electron energy = -79.002693022340 + Coulomb energy = 35.412024131584 + Exchange-Corr. energy = -8.393872442842 + Nuclear repulsion energy = 20.050398542181 + + Numeric. integr. density = 14.999991264402 + + Total iterative time = 4.7s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-1.2D-04 hess= 5.9D-05 energy= -31.934143 mode=accept + new step= 1.00 predicted energy= -31.934143 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.01098602 -0.93003306 1.43065075 + 2 h 1.0000 -1.37510456 0.02911849 0.52254039 + 3 h 1.0000 -0.02375717 3.12043179 -1.01713879 + 4 h 1.0000 1.37307282 0.06035031 0.52107232 + 5 li 3.0000 1.92571958 -1.22502393 -0.71359095 + 6 li 3.0000 -0.01547103 1.28955845 0.08268784 + 7 li 3.0000 -1.90125187 -1.26751402 -0.71174907 + 8 h 1.0000 -0.03471696 3.41017461 -0.29836748 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 20.0503985422 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0010540256 0.4177003454 -0.0149247441 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934142791417 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.020761 -1.757508 2.703538 0.000026 0.000028 -0.000404 + 2 h -2.598571 0.055026 0.987458 -0.000074 0.000159 0.000090 + 3 h -0.044895 5.896761 -1.922114 0.000011 -0.000447 0.000012 + 4 h 2.594731 0.114046 0.984684 0.000067 0.000178 0.000094 + 5 li 3.639082 -2.314960 -1.348491 -0.000260 -0.000052 0.000098 + 6 li -0.029236 2.436912 0.156257 -0.000013 -0.000069 -0.000164 + 7 li -3.592845 -2.395254 -1.345011 0.000241 -0.000040 0.000081 + 8 h -0.065606 6.444296 -0.563833 0.000001 0.000243 0.000192 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -31.93414279 -6.0D-05 0.00032 0.00006 0.02554 0.08127 43.9 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91465 -0.00006 + 2 Stretch 1 4 1.91402 -0.00006 + 3 Stretch 1 5 2.88981 -0.00014 + 4 Stretch 1 6 2.59698 -0.00008 + 5 Stretch 1 7 2.89144 -0.00012 + 6 Stretch 2 6 1.90546 -0.00008 + 7 Stretch 2 7 1.86589 -0.00003 + 8 Stretch 3 8 0.77505 0.00015 + 9 Stretch 4 5 1.86601 -0.00004 + 10 Stretch 4 6 1.90557 -0.00008 + 11 Stretch 6 8 2.15467 -0.00024 + 12 Bend 1 2 6 85.65837 0.00001 + 13 Bend 1 2 7 99.77417 -0.00004 + 14 Bend 1 4 5 99.71609 -0.00005 + 15 Bend 1 4 6 85.67298 0.00001 + 16 Bend 1 5 4 40.75561 0.00002 + 17 Bend 1 6 8 158.91726 0.00001 + 18 Bend 1 6 2 47.31949 0.00000 + 19 Bend 1 6 4 47.30026 -0.00000 + 20 Bend 1 7 2 40.73541 0.00002 + 21 Bend 2 1 4 91.75214 -0.00002 + 22 Bend 2 1 5 100.30441 -0.00001 + 23 Bend 2 1 6 47.02215 -0.00001 + 24 Bend 2 1 7 39.49042 0.00003 + 25 Bend 2 6 8 133.27377 -0.00000 + 26 Bend 2 6 4 92.30040 0.00000 + 27 Bend 3 8 6 78.22631 -0.00032 + 28 Bend 4 1 5 39.52829 0.00003 + 29 Bend 4 1 6 47.02676 -0.00001 + 30 Bend 4 1 7 100.30682 -0.00001 + 31 Bend 4 6 8 133.00496 -0.00000 + 32 Bend 5 1 6 73.07376 0.00000 + 33 Bend 5 1 7 82.90572 -0.00004 + 34 Bend 5 4 6 120.52617 -0.00002 + 35 Bend 6 1 7 73.04805 0.00000 + 36 Bend 6 2 7 120.54292 -0.00002 + 37 Torsion 1 2 6 8 -151.04979 -0.00002 + 38 Torsion 1 2 6 4 16.20548 -0.00001 + 39 Torsion 1 4 6 8 151.10147 0.00001 + 40 Torsion 1 4 6 2 -16.21063 0.00001 + 41 Torsion 1 5 4 6 -90.69325 0.00002 + 42 Torsion 1 6 8 3 178.98379 -0.00000 + 43 Torsion 1 6 2 7 -98.79415 0.00005 + 44 Torsion 1 6 4 5 98.73502 -0.00005 + 45 Torsion 1 7 2 6 90.71347 -0.00002 + 46 Torsion 2 1 4 5 -104.12935 0.00000 + 47 Torsion 2 1 4 6 16.12510 -0.00002 + 48 Torsion 2 1 5 4 80.12473 -0.00000 + 49 Torsion 2 1 6 8 101.55127 -0.00001 + 50 Torsion 2 1 6 4 -157.70093 -0.00002 + 51 Torsion 2 6 8 3 -99.42723 0.00000 + 52 Torsion 2 6 1 4 157.70093 0.00002 + 53 Torsion 2 6 1 5 122.62472 -0.00002 + 54 Torsion 2 6 1 7 35.04314 0.00003 + 55 Torsion 2 6 4 5 82.52439 -0.00004 + 56 Torsion 2 7 1 4 -80.10669 0.00000 + 57 Torsion 2 7 1 5 -115.75189 -0.00002 + 58 Torsion 2 7 1 6 -41.34343 -0.00000 + 59 Torsion 3 8 6 4 98.11594 -0.00000 + 60 Torsion 4 1 2 6 -16.12635 0.00002 + 61 Torsion 4 1 2 7 104.14357 -0.00000 + 62 Torsion 4 1 6 8 -100.74781 0.00001 + 63 Torsion 4 5 1 6 41.34826 -0.00000 + 64 Torsion 4 5 1 7 115.72868 0.00002 + 65 Torsion 4 6 1 5 -35.07620 -0.00003 + 66 Torsion 4 6 1 7 -122.65779 0.00001 + 67 Torsion 4 6 2 7 -82.58867 0.00003 + 68 Torsion 5 1 2 6 -54.97919 -0.00001 + 69 Torsion 5 1 2 7 65.29072 -0.00003 + 70 Torsion 5 1 4 6 120.25446 -0.00002 + 71 Torsion 5 1 6 8 -135.82401 -0.00002 + 72 Torsion 5 4 1 6 -120.25446 0.00002 + 73 Torsion 5 4 1 7 -65.31601 0.00003 + 74 Torsion 5 4 6 8 -110.16350 -0.00004 + 75 Torsion 6 1 2 7 120.26992 -0.00002 + 76 Torsion 6 2 1 7 -120.26992 0.00002 + 77 Torsion 6 4 1 7 54.93845 0.00001 + 78 Torsion 7 1 6 8 136.59440 0.00002 + 79 Torsion 7 2 6 8 110.15607 0.00003 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 44.1 + Time prior to 1st pass: 44.1 + + + Total DFT energy = -31.934146992246 + One electron energy = -78.986917524224 + Coulomb energy = 35.404308546985 + Exchange-Corr. energy = -8.393742463397 + Nuclear repulsion energy = 20.042204448390 + + Numeric. integr. density = 14.999991323927 + + Total iterative time = 3.3s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-4.8D-06 hess= 6.3D-07 energy= -31.934147 mode=accept + new step= 1.00 predicted energy= -31.934147 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.01098149 -0.93112166 1.43096472 + 2 h 1.0000 -1.37557297 0.02806763 0.52292109 + 3 h 1.0000 -0.02384381 3.12580445 -1.01874919 + 4 h 1.0000 1.37356780 0.05928688 0.52145925 + 5 li 3.0000 1.92621453 -1.22642202 -0.71331879 + 6 li 3.0000 -0.01543557 1.28869927 0.08300138 + 7 li 3.0000 -1.90171378 -1.26890612 -0.71148320 + 8 h 1.0000 -0.03472088 3.41165421 -0.29869024 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 20.0422044484 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0008122287 0.3997934011 -0.0105196668 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934146992246 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.020752 -1.759565 2.704131 0.000026 0.000029 -0.000394 + 2 h -2.599456 0.053040 0.988178 -0.000100 0.000153 0.000100 + 3 h -0.045058 5.906914 -1.925157 0.000007 -0.000294 0.000153 + 4 h 2.595667 0.112036 0.985415 0.000093 0.000173 0.000104 + 5 li 3.640018 -2.317602 -1.347977 -0.000251 -0.000059 0.000086 + 6 li -0.029169 2.435289 0.156850 -0.000012 -0.000118 -0.000124 + 7 li -3.593718 -2.397885 -1.344508 0.000233 -0.000048 0.000069 + 8 h -0.065613 6.447092 -0.564443 0.000004 0.000163 0.000006 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -31.93414699 -4.2D-06 0.00026 0.00005 0.00254 0.01016 50.4 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91497 -0.00005 + 2 Stretch 1 4 1.91435 -0.00006 + 3 Stretch 1 5 2.89020 -0.00012 + 4 Stretch 1 6 2.59717 -0.00007 + 5 Stretch 1 7 2.89181 -0.00011 + 6 Stretch 2 6 1.90596 -0.00007 + 7 Stretch 2 7 1.86620 -0.00002 + 8 Stretch 3 8 0.77480 -0.00003 + 9 Stretch 4 5 1.86632 -0.00003 + 10 Stretch 4 6 1.90605 -0.00007 + 11 Stretch 6 8 2.15708 -0.00016 + 12 Bend 1 2 6 85.64346 0.00001 + 13 Bend 1 2 7 99.76892 -0.00004 + 14 Bend 1 4 5 99.71158 -0.00005 + 15 Bend 1 4 6 85.65827 0.00001 + 16 Bend 1 5 4 40.75817 0.00002 + 17 Bend 1 6 8 158.92554 0.00001 + 18 Bend 1 6 2 47.32406 0.00000 + 19 Bend 1 6 4 47.30520 -0.00000 + 20 Bend 1 7 2 40.73814 0.00002 + 21 Bend 2 1 4 91.77327 -0.00001 + 22 Bend 2 1 5 100.32222 -0.00001 + 23 Bend 2 1 6 47.03248 -0.00001 + 24 Bend 2 1 7 39.49294 0.00003 + 25 Bend 2 6 8 133.26805 -0.00000 + 26 Bend 2 6 4 92.31136 0.00000 + 27 Bend 3 8 6 78.53460 -0.00026 + 28 Bend 4 1 5 39.53026 0.00003 + 29 Bend 4 1 6 47.03653 -0.00001 + 30 Bend 4 1 7 100.32470 -0.00001 + 31 Bend 4 6 8 133.00171 -0.00000 + 32 Bend 5 1 6 73.08251 0.00001 + 33 Bend 5 1 7 82.91759 -0.00004 + 34 Bend 5 4 6 120.52677 -0.00002 + 35 Bend 6 1 7 73.05760 0.00001 + 36 Bend 6 2 7 120.54337 -0.00002 + 37 Torsion 1 2 6 8 -151.06370 -0.00002 + 38 Torsion 1 2 6 4 16.20060 -0.00001 + 39 Torsion 1 4 6 8 151.11492 0.00001 + 40 Torsion 1 4 6 2 -16.20565 0.00001 + 41 Torsion 1 5 4 6 -90.67341 0.00002 + 42 Torsion 1 6 8 3 178.99168 -0.00000 + 43 Torsion 1 6 2 7 -98.77933 0.00005 + 44 Torsion 1 6 4 5 98.72119 -0.00005 + 45 Torsion 1 7 2 6 90.69292 -0.00002 + 46 Torsion 2 1 4 5 -104.13097 0.00001 + 47 Torsion 2 1 4 6 16.12178 -0.00001 + 48 Torsion 2 1 5 4 80.13728 0.00000 + 49 Torsion 2 1 6 8 101.54302 -0.00001 + 50 Torsion 2 1 6 4 -157.70986 -0.00002 + 51 Torsion 2 6 8 3 -99.41590 0.00000 + 52 Torsion 2 6 1 4 157.70986 0.00002 + 53 Torsion 2 6 1 5 122.63315 -0.00001 + 54 Torsion 2 6 1 7 35.04403 0.00003 + 55 Torsion 2 6 4 5 82.51553 -0.00004 + 56 Torsion 2 7 1 4 -80.11937 -0.00000 + 57 Torsion 2 7 1 5 -115.76418 -0.00002 + 58 Torsion 2 7 1 6 -41.35032 -0.00000 + 59 Torsion 3 8 6 4 98.11355 -0.00000 + 60 Torsion 4 1 2 6 -16.12287 0.00002 + 61 Torsion 4 1 2 7 104.14513 -0.00000 + 62 Torsion 4 1 6 8 -100.74712 0.00001 + 63 Torsion 4 5 1 6 41.35480 0.00000 + 64 Torsion 4 5 1 7 115.74150 0.00002 + 65 Torsion 4 6 1 5 -35.07671 -0.00003 + 66 Torsion 4 6 1 7 -122.66583 0.00001 + 67 Torsion 4 6 2 7 -82.57873 0.00003 + 68 Torsion 5 1 2 6 -54.97991 -0.00001 + 69 Torsion 5 1 2 7 65.28809 -0.00003 + 70 Torsion 5 1 4 6 120.25274 -0.00002 + 71 Torsion 5 1 6 8 -135.82383 -0.00002 + 72 Torsion 5 4 1 6 -120.25274 0.00002 + 73 Torsion 5 4 1 7 -65.31286 0.00003 + 74 Torsion 5 4 6 8 -110.16390 -0.00004 + 75 Torsion 6 1 2 7 120.26800 -0.00002 + 76 Torsion 6 2 1 7 -120.26800 0.00002 + 77 Torsion 6 4 1 7 54.93988 0.00001 + 78 Torsion 7 1 6 8 136.58705 0.00002 + 79 Torsion 7 2 6 8 110.15697 0.00003 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 50.6 + Time prior to 1st pass: 50.7 + + + Total DFT energy = -31.934158967311 + One electron energy = -78.932995397140 + Coulomb energy = 35.377738977348 + Exchange-Corr. energy = -8.393214275739 + Nuclear repulsion energy = 20.014311728219 + + Numeric. integr. density = 14.999992250786 + + Total iterative time = 5.7s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-1.9D-05 hess= 6.6D-06 energy= -31.934159 mode=downhill + new step= 1.40 predicted energy= -31.934160 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 5 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.01078429 -0.93667621 1.43263431 + 2 h 1.0000 -1.37499900 0.02233798 0.52352635 + 3 h 1.0000 -0.02461167 3.14846504 -1.02673685 + 4 h 1.0000 1.37328982 0.05292220 0.52219485 + 5 li 3.0000 1.93594331 -1.22847040 -0.71068763 + 6 li 3.0000 -0.01512485 1.28469226 0.08374992 + 7 li 3.0000 -1.91111095 -1.27086079 -0.70882206 + 8 h 1.0000 -0.03469411 3.41465254 -0.29975387 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 20.0031487718 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0008700843 0.3485266856 0.0186215279 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 56.8 + Time prior to 1st pass: 56.8 + + + Total DFT energy = -31.934160131816 + One electron energy = -78.911408221321 + Coulomb energy = 35.367105787571 + Exchange-Corr. energy = -8.393006469893 + Nuclear repulsion energy = 20.003148771827 + + Numeric. integr. density = 14.999992659469 + + Total iterative time = 4.3s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.020379 -1.770061 2.707286 0.000017 0.000058 -0.000233 + 2 h -2.598371 0.042213 0.989321 -0.000079 0.000025 0.000059 + 3 h -0.046509 5.949736 -1.940251 -0.000001 0.000203 0.000361 + 4 h 2.595141 0.100008 0.986805 0.000079 0.000034 0.000062 + 5 li 3.658402 -2.321472 -1.343005 -0.000138 -0.000025 0.000059 + 6 li -0.028582 2.427716 0.158264 -0.000015 -0.000220 0.000041 + 7 li -3.611476 -2.401579 -1.339479 0.000126 -0.000019 0.000049 + 8 h -0.065562 6.452758 -0.566453 0.000010 -0.000056 -0.000398 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -31.93416013 -1.3D-05 0.00041 0.00005 0.01169 0.04286 64.0 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91483 -0.00003 + 2 Stretch 1 4 1.91432 -0.00003 + 3 Stretch 1 5 2.89572 -0.00007 + 4 Stretch 1 6 2.59897 -0.00003 + 5 Stretch 1 7 2.89676 -0.00006 + 6 Stretch 2 6 1.90688 -0.00001 + 7 Stretch 2 7 1.86506 -0.00002 + 8 Stretch 3 8 0.77425 -0.00041 + 9 Stretch 4 5 1.86509 -0.00003 + 10 Stretch 4 6 1.90714 -0.00002 + 11 Stretch 6 8 2.16430 0.00015 + 12 Bend 1 2 6 85.69533 0.00000 + 13 Bend 1 2 7 100.04774 -0.00002 + 14 Bend 1 4 5 100.01679 -0.00002 + 15 Bend 1 4 6 85.70238 0.00000 + 16 Bend 1 5 4 40.61771 0.00001 + 17 Bend 1 6 8 158.94033 0.00001 + 18 Bend 1 6 2 47.28083 -0.00000 + 19 Bend 1 6 4 47.26486 -0.00001 + 20 Bend 1 7 2 40.60858 0.00001 + 21 Bend 2 1 4 91.74169 0.00001 + 22 Bend 2 1 5 100.38141 0.00001 + 23 Bend 2 1 6 47.02384 0.00000 + 24 Bend 2 1 7 39.34368 0.00001 + 25 Bend 2 6 8 133.30751 0.00000 + 26 Bend 2 6 4 92.21130 -0.00001 + 27 Bend 3 8 6 80.09088 0.00005 + 28 Bend 4 1 5 39.36550 0.00001 + 29 Bend 4 1 6 47.03276 0.00000 + 30 Bend 4 1 7 100.38527 0.00001 + 31 Bend 4 6 8 133.07416 0.00000 + 32 Bend 5 1 6 73.05831 0.00001 + 33 Bend 5 1 7 83.23994 -0.00001 + 34 Bend 5 4 6 120.75686 -0.00001 + 35 Bend 6 1 7 73.04073 0.00001 + 36 Bend 6 2 7 120.77195 -0.00001 + 37 Torsion 1 2 6 8 -151.06421 -0.00001 + 38 Torsion 1 2 6 4 16.25699 -0.00001 + 39 Torsion 1 4 6 8 151.10909 0.00000 + 40 Torsion 1 4 6 2 -16.26129 0.00001 + 41 Torsion 1 5 4 6 -90.94882 0.00001 + 42 Torsion 1 6 8 3 179.08890 -0.00000 + 43 Torsion 1 6 2 7 -99.13783 0.00002 + 44 Torsion 1 6 4 5 99.10568 -0.00003 + 45 Torsion 1 7 2 6 90.96185 -0.00001 + 46 Torsion 2 1 4 5 -104.31043 0.00000 + 47 Torsion 2 1 4 6 16.18721 -0.00000 + 48 Torsion 2 1 5 4 79.94536 0.00001 + 49 Torsion 2 1 6 8 101.54151 -0.00000 + 50 Torsion 2 1 6 4 -157.61333 -0.00001 + 51 Torsion 2 6 8 3 -99.33496 -0.00000 + 52 Torsion 2 6 1 4 157.61333 0.00001 + 53 Torsion 2 6 1 5 122.77182 -0.00001 + 54 Torsion 2 6 1 7 34.82070 0.00001 + 55 Torsion 2 6 4 5 82.84439 -0.00002 + 56 Torsion 2 7 1 4 -79.93167 -0.00001 + 57 Torsion 2 7 1 5 -115.52009 -0.00002 + 58 Torsion 2 7 1 6 -41.22194 -0.00000 + 59 Torsion 3 8 6 4 98.13751 0.00000 + 60 Torsion 4 1 2 6 -16.18963 0.00000 + 61 Torsion 4 1 2 7 104.32272 -0.00000 + 62 Torsion 4 1 6 8 -100.84516 0.00000 + 63 Torsion 4 5 1 6 41.23211 0.00000 + 64 Torsion 4 5 1 7 115.51122 0.00002 + 65 Torsion 4 6 1 5 -34.84151 -0.00001 + 66 Torsion 4 6 1 7 -122.79263 0.00000 + 67 Torsion 4 6 2 7 -82.88084 0.00002 + 68 Torsion 5 1 2 6 -54.85806 -0.00001 + 69 Torsion 5 1 2 7 65.65429 -0.00002 + 70 Torsion 5 1 4 6 120.49764 -0.00001 + 71 Torsion 5 1 6 8 -135.68667 -0.00001 + 72 Torsion 5 4 1 6 -120.49764 0.00001 + 73 Torsion 5 4 1 7 -65.66522 0.00002 + 74 Torsion 5 4 6 8 -109.78523 -0.00002 + 75 Torsion 6 1 2 7 120.51235 -0.00001 + 76 Torsion 6 2 1 7 -120.51235 0.00001 + 77 Torsion 6 4 1 7 54.83242 0.00001 + 78 Torsion 7 1 6 8 136.36221 0.00001 + 79 Torsion 7 2 6 8 109.79796 0.00002 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 64.2 + Time prior to 1st pass: 64.2 + + + Total DFT energy = -31.934162844833 + One electron energy = -78.913511108952 + Coulomb energy = 35.368322584820 + Exchange-Corr. energy = -8.393033182256 + Nuclear repulsion energy = 20.004058861555 + + Numeric. integr. density = 14.999993180789 + + Total iterative time = 4.2s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-3.5D-06 hess= 7.8D-07 energy= -31.934163 mode=accept + new step= 1.00 predicted energy= -31.934163 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 6 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.01069241 -0.93672980 1.43265660 + 2 h 1.0000 -1.37363810 0.02223590 0.52292381 + 3 h 1.0000 -0.02479650 3.14592971 -1.02667289 + 4 h 1.0000 1.37201353 0.05252761 0.52164454 + 5 li 3.0000 1.93961632 -1.22587388 -0.71014161 + 6 li 3.0000 -0.01504297 1.28491508 0.08342194 + 7 li 3.0000 -1.91470123 -1.26821863 -0.70825355 + 8 h 1.0000 -0.03466663 3.41227665 -0.29947382 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 20.0040588616 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0011449514 0.3689655270 0.0216785096 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934162844833 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.020206 -1.770163 2.707328 0.000014 0.000084 -0.000187 + 2 h -2.595800 0.042020 0.988183 -0.000006 -0.000023 0.000015 + 3 h -0.046859 5.944945 -1.940130 0.000001 0.000124 0.000209 + 4 h 2.592730 0.099263 0.985765 0.000010 -0.000020 0.000019 + 5 li 3.665343 -2.316566 -1.341973 -0.000107 0.000013 0.000072 + 6 li -0.028427 2.428137 0.157645 -0.000017 -0.000173 0.000038 + 7 li -3.618261 -2.396586 -1.338405 0.000097 0.000017 0.000065 + 8 h -0.065510 6.448268 -0.565923 0.000008 -0.000022 -0.000230 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 6 -31.93416284 -2.7D-06 0.00024 0.00003 0.00292 0.00693 71.9 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91405 -0.00004 + 2 Stretch 1 4 1.91357 -0.00004 + 3 Stretch 1 5 2.89757 -0.00008 + 4 Stretch 1 6 2.59939 -0.00004 + 5 Stretch 1 7 2.89837 -0.00007 + 6 Stretch 2 6 1.90612 -0.00003 + 7 Stretch 2 7 1.86382 -0.00004 + 8 Stretch 3 8 0.77450 -0.00024 + 9 Stretch 4 5 1.86381 -0.00004 + 10 Stretch 4 6 1.90650 -0.00003 + 11 Stretch 6 8 2.16163 0.00010 + 12 Bend 1 2 6 85.75519 0.00000 + 13 Bend 1 2 7 100.19691 -0.00001 + 14 Bend 1 4 5 100.17738 -0.00001 + 15 Bend 1 4 6 85.75803 0.00000 + 16 Bend 1 5 4 40.54270 0.00001 + 17 Bend 1 6 8 158.93325 0.00000 + 18 Bend 1 6 2 47.25052 -0.00000 + 19 Bend 1 6 4 47.23525 -0.00001 + 20 Bend 1 7 2 40.53858 0.00000 + 21 Bend 2 1 4 91.67525 0.00000 + 22 Bend 2 1 5 100.36843 0.00000 + 23 Bend 2 1 6 46.99430 0.00000 + 24 Bend 2 1 7 39.26452 0.00000 + 25 Bend 2 6 8 133.33812 0.00000 + 26 Bend 2 6 4 92.14062 -0.00001 + 27 Bend 3 8 6 80.08173 0.00003 + 28 Bend 4 1 5 39.27991 0.00001 + 29 Bend 4 1 6 47.00672 0.00000 + 30 Bend 4 1 7 100.37279 0.00000 + 31 Bend 4 6 8 133.11654 0.00000 + 32 Bend 5 1 6 73.02384 0.00000 + 33 Bend 5 1 7 83.37129 -0.00001 + 34 Bend 5 4 6 120.86608 -0.00001 + 35 Bend 6 1 7 73.00818 0.00000 + 36 Bend 6 2 7 120.88065 -0.00000 + 37 Torsion 1 2 6 8 -151.03970 0.00000 + 38 Torsion 1 2 6 4 16.29346 -0.00000 + 39 Torsion 1 4 6 8 151.08229 -0.00000 + 40 Torsion 1 4 6 2 -16.29758 0.00000 + 41 Torsion 1 5 4 6 -91.13142 0.00000 + 42 Torsion 1 6 8 3 179.12185 -0.00000 + 43 Torsion 1 6 2 7 -99.34935 0.00001 + 44 Torsion 1 6 4 5 99.32796 -0.00001 + 45 Torsion 1 7 2 6 91.14259 -0.00000 + 46 Torsion 2 1 4 5 -104.39694 0.00000 + 47 Torsion 2 1 4 6 16.22367 0.00000 + 48 Torsion 2 1 5 4 79.81910 0.00001 + 49 Torsion 2 1 6 8 101.55593 0.00000 + 50 Torsion 2 1 6 4 -157.54940 -0.00000 + 51 Torsion 2 6 8 3 -99.31604 -0.00000 + 52 Torsion 2 6 1 4 157.54940 0.00000 + 53 Torsion 2 6 1 5 122.82359 -0.00000 + 54 Torsion 2 6 1 7 34.71003 0.00000 + 55 Torsion 2 6 4 5 83.03038 -0.00001 + 56 Torsion 2 7 1 4 -79.80729 -0.00001 + 57 Torsion 2 7 1 5 -115.36890 -0.00001 + 58 Torsion 2 7 1 6 -41.14296 -0.00000 + 59 Torsion 3 8 6 4 98.15301 0.00000 + 60 Torsion 4 1 2 6 -16.22704 -0.00000 + 61 Torsion 4 1 2 7 104.40830 -0.00000 + 62 Torsion 4 1 6 8 -100.89467 0.00000 + 63 Torsion 4 5 1 6 41.15653 0.00000 + 64 Torsion 4 5 1 7 115.36555 0.00001 + 65 Torsion 4 6 1 5 -34.72581 -0.00001 + 66 Torsion 4 6 1 7 -122.83937 0.00000 + 67 Torsion 4 6 2 7 -83.05590 0.00001 + 68 Torsion 5 1 2 6 -54.79243 -0.00001 + 69 Torsion 5 1 2 7 65.84291 -0.00001 + 70 Torsion 5 1 4 6 120.62060 -0.00000 + 71 Torsion 5 1 6 8 -135.62048 -0.00000 + 72 Torsion 5 4 1 6 -120.62060 0.00000 + 73 Torsion 5 4 1 7 -65.84824 0.00001 + 74 Torsion 5 4 6 8 -109.58975 -0.00001 + 75 Torsion 6 1 2 7 120.63534 -0.00000 + 76 Torsion 6 2 1 7 -120.63534 0.00000 + 77 Torsion 6 4 1 7 54.77236 0.00001 + 78 Torsion 7 1 6 8 136.26596 0.00001 + 79 Torsion 7 2 6 8 109.61095 0.00001 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 72.1 + Time prior to 1st pass: 72.2 + + + Total DFT energy = -31.934164215076 + One electron energy = -78.913793449239 + Coulomb energy = 35.368566657360 + Exchange-Corr. energy = -8.392991565719 + Nuclear repulsion energy = 20.004054142522 + + Numeric. integr. density = 14.999993845779 + + Total iterative time = 4.3s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-2.4D-06 hess= 1.1D-06 energy= -31.934164 mode=accept + new step= 1.00 predicted energy= -31.934164 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 7 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.01057515 -0.93688194 1.43264723 + 2 h 1.0000 -1.37226541 0.02229661 0.52230903 + 3 h 1.0000 -0.02506129 3.14260775 -1.02662111 + 4 h 1.0000 1.37075082 0.05222822 0.52109593 + 5 li 3.0000 1.94411033 -1.22280894 -0.70961670 + 6 li 3.0000 -0.01491478 1.28531075 0.08316777 + 7 li 3.0000 -1.91908917 -1.26506647 -0.70771946 + 8 h 1.0000 -0.03462882 3.40937667 -0.29915767 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 20.0040541425 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0015871733 0.3933831943 0.0246849097 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934164215076 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.019984 -1.770450 2.707311 0.000010 0.000107 -0.000124 + 2 h -2.593206 0.042134 0.987021 0.000068 -0.000071 -0.000030 + 3 h -0.047359 5.938668 -1.940033 0.000004 0.000006 -0.000028 + 4 h 2.590343 0.098697 0.984729 -0.000061 -0.000075 -0.000026 + 5 li 3.673836 -2.310774 -1.340981 -0.000066 0.000050 0.000079 + 6 li -0.028185 2.428885 0.157164 -0.000019 -0.000107 0.000028 + 7 li -3.626553 -2.390629 -1.337396 0.000059 0.000051 0.000075 + 8 h -0.065439 6.442788 -0.565326 0.000004 0.000039 0.000027 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 7 -31.93416422 -1.4D-06 0.00007 0.00002 0.00352 0.00848 79.1 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91337 -0.00004 + 2 Stretch 1 4 1.91294 -0.00005 + 3 Stretch 1 5 2.89993 -0.00007 + 4 Stretch 1 6 2.59998 -0.00005 + 5 Stretch 1 7 2.90043 -0.00007 + 6 Stretch 2 6 1.90537 -0.00004 + 7 Stretch 2 7 1.86260 -0.00005 + 8 Stretch 3 8 0.77489 0.00002 + 9 Stretch 4 5 1.86256 -0.00005 + 10 Stretch 4 6 1.90587 -0.00003 + 11 Stretch 6 8 2.15829 0.00004 + 12 Bend 1 2 6 85.81934 0.00000 + 13 Bend 1 2 7 100.36335 0.00000 + 14 Bend 1 4 5 100.35738 0.00000 + 15 Bend 1 4 6 85.81754 0.00000 + 16 Bend 1 5 4 40.45883 -0.00000 + 17 Bend 1 6 8 158.93551 -0.00000 + 18 Bend 1 6 2 47.21940 -0.00000 + 19 Bend 1 6 4 47.20535 -0.00001 + 20 Bend 1 7 2 40.46053 -0.00000 + 21 Bend 2 1 4 91.60243 0.00000 + 22 Bend 2 1 5 100.36016 -0.00000 + 23 Bend 2 1 6 46.96126 0.00000 + 24 Bend 2 1 7 39.17611 -0.00000 + 25 Bend 2 6 8 133.36773 0.00000 + 26 Bend 2 6 4 92.06926 -0.00001 + 27 Bend 3 8 6 80.05988 0.00001 + 28 Bend 4 1 5 39.18379 -0.00000 + 29 Bend 4 1 6 46.97711 0.00000 + 30 Bend 4 1 7 100.36490 -0.00000 + 31 Bend 4 6 8 133.16305 0.00000 + 32 Bend 5 1 6 72.98523 -0.00000 + 33 Bend 5 1 7 83.52855 -0.00000 + 34 Bend 5 4 6 120.99001 -0.00000 + 35 Bend 6 1 7 72.97227 -0.00000 + 36 Bend 6 2 7 121.00350 -0.00000 + 37 Torsion 1 2 6 8 -151.02814 0.00001 + 38 Torsion 1 2 6 4 16.32847 0.00000 + 39 Torsion 1 4 6 8 151.06747 -0.00001 + 40 Torsion 1 4 6 2 -16.33228 -0.00000 + 41 Torsion 1 5 4 6 -91.33436 -0.00001 + 42 Torsion 1 6 8 3 179.16939 -0.00000 + 43 Torsion 1 6 2 7 -99.58477 -0.00001 + 44 Torsion 1 6 4 5 99.57636 0.00001 + 45 Torsion 1 7 2 6 91.34276 0.00001 + 46 Torsion 2 1 4 5 -104.50270 0.00000 + 47 Torsion 2 1 4 6 16.25776 0.00000 + 48 Torsion 2 1 5 4 79.67160 0.00000 + 49 Torsion 2 1 6 8 101.56170 0.00000 + 50 Torsion 2 1 6 4 -157.48735 0.00001 + 51 Torsion 2 6 8 3 -99.28201 -0.00000 + 52 Torsion 2 6 1 4 157.48735 -0.00001 + 53 Torsion 2 6 1 5 122.89217 -0.00000 + 54 Torsion 2 6 1 7 34.58560 -0.00000 + 55 Torsion 2 6 4 5 83.24408 0.00000 + 56 Torsion 2 7 1 4 -79.66238 -0.00000 + 57 Torsion 2 7 1 5 -115.19534 -0.00000 + 58 Torsion 2 7 1 6 -41.05350 -0.00000 + 59 Torsion 3 8 6 4 98.16872 0.00000 + 60 Torsion 4 1 2 6 -16.26207 -0.00000 + 61 Torsion 4 1 2 7 104.51255 -0.00000 + 62 Torsion 4 1 6 8 -100.95095 -0.00000 + 63 Torsion 4 5 1 6 41.07028 0.00000 + 64 Torsion 4 5 1 7 115.19815 0.00000 + 65 Torsion 4 6 1 5 -34.59518 0.00000 + 66 Torsion 4 6 1 7 -122.90174 0.00000 + 67 Torsion 4 6 2 7 -83.25630 -0.00000 + 68 Torsion 5 1 2 6 -54.71091 -0.00000 + 69 Torsion 5 1 2 7 66.06371 -0.00000 + 70 Torsion 5 1 4 6 120.76046 -0.00000 + 71 Torsion 5 1 6 8 -135.54613 0.00000 + 72 Torsion 5 4 1 6 -120.76046 0.00000 + 73 Torsion 5 4 1 7 -66.06268 0.00000 + 74 Torsion 5 4 6 8 -109.35618 -0.00000 + 75 Torsion 6 1 2 7 120.77462 -0.00000 + 76 Torsion 6 2 1 7 -120.77462 0.00000 + 77 Torsion 6 4 1 7 54.69778 0.00000 + 78 Torsion 7 1 6 8 136.14730 0.00000 + 79 Torsion 7 2 6 8 109.38709 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 79.3 + Time prior to 1st pass: 79.4 + + + Total DFT energy = -31.934164468697 + One electron energy = -78.911146096539 + Coulomb energy = 35.367144209814 + Exchange-Corr. energy = -8.392934547928 + Nuclear repulsion energy = 20.002771965957 + + Numeric. integr. density = 14.999993975005 + + Total iterative time = 1.8s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-2.6D-07 hess= 9.4D-09 energy= -31.934164 mode=accept + new step= 1.00 predicted energy= -31.934164 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 8 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.01054756 -0.93704038 1.43263179 + 2 h 1.0000 -1.37227244 0.02243271 0.52231808 + 3 h 1.0000 -0.02515584 3.14202240 -1.02665165 + 4 h 1.0000 1.37078729 0.05228927 0.52112156 + 5 li 3.0000 1.94500601 -1.22238605 -0.70963444 + 6 li 3.0000 -0.01486053 1.28545740 0.08325957 + 7 li 3.0000 -1.91995765 -1.26459488 -0.70775313 + 8 h 1.0000 -0.03461757 3.40888216 -0.29918677 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 20.0027719660 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0017907369 0.3967192938 0.0247792385 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934164468697 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.019932 -1.770750 2.707282 0.000009 0.000102 -0.000102 + 2 h -2.593219 0.042392 0.987038 0.000070 -0.000072 -0.000031 + 3 h -0.047538 5.937561 -1.940090 0.000005 -0.000008 -0.000052 + 4 h 2.590412 0.098812 0.984777 -0.000063 -0.000077 -0.000027 + 5 li 3.675528 -2.309975 -1.341015 -0.000053 0.000048 0.000070 + 6 li -0.028082 2.429162 0.157338 -0.000019 -0.000086 0.000020 + 7 li -3.628194 -2.389738 -1.337459 0.000047 0.000049 0.000068 + 8 h -0.065418 6.441853 -0.565381 0.000004 0.000043 0.000054 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 8 -31.93416447 -2.5D-07 0.00006 0.00002 0.00063 0.00169 83.8 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91349 -0.00004 + 2 Stretch 1 4 1.91308 -0.00004 + 3 Stretch 1 5 2.90049 -0.00006 + 4 Stretch 1 6 2.60018 -0.00005 + 5 Stretch 1 7 2.90093 -0.00006 + 6 Stretch 2 6 1.90541 -0.00003 + 7 Stretch 2 7 1.86265 -0.00005 + 8 Stretch 3 8 0.77493 0.00005 + 9 Stretch 4 5 1.86260 -0.00005 + 10 Stretch 4 6 1.90590 -0.00003 + 11 Stretch 6 8 2.15768 0.00003 + 12 Bend 1 2 6 85.82344 0.00000 + 13 Bend 1 2 7 100.38090 0.00001 + 14 Bend 1 4 5 100.37716 0.00000 + 15 Bend 1 4 6 85.82125 0.00000 + 16 Bend 1 5 4 40.44987 -0.00000 + 17 Bend 1 6 8 158.94720 -0.00000 + 18 Bend 1 6 2 47.21878 -0.00000 + 19 Bend 1 6 4 47.20529 -0.00001 + 20 Bend 1 7 2 40.45244 -0.00000 + 21 Bend 2 1 4 91.59624 0.00000 + 22 Bend 2 1 5 100.36601 -0.00000 + 23 Bend 2 1 6 46.95778 0.00000 + 24 Bend 2 1 7 39.16666 -0.00000 + 25 Bend 2 6 8 133.36628 0.00000 + 26 Bend 2 6 4 92.06928 -0.00001 + 27 Bend 3 8 6 80.05983 0.00001 + 28 Bend 4 1 5 39.17297 -0.00000 + 29 Bend 4 1 6 46.97346 0.00000 + 30 Bend 4 1 7 100.37059 -0.00000 + 31 Bend 4 6 8 133.16748 0.00000 + 32 Bend 5 1 6 72.98115 -0.00000 + 33 Bend 5 1 7 83.55652 -0.00000 + 34 Bend 5 4 6 121.00573 -0.00000 + 35 Bend 6 1 7 72.96907 -0.00000 + 36 Bend 6 2 7 121.01851 -0.00000 + 37 Torsion 1 2 6 8 -151.04451 0.00001 + 38 Torsion 1 2 6 4 16.32617 0.00000 + 39 Torsion 1 4 6 8 151.08271 -0.00001 + 40 Torsion 1 4 6 2 -16.32983 -0.00000 + 41 Torsion 1 5 4 6 -91.35382 -0.00001 + 42 Torsion 1 6 8 3 179.18608 -0.00000 + 43 Torsion 1 6 2 7 -99.60812 -0.00001 + 44 Torsion 1 6 4 5 99.60209 0.00001 + 45 Torsion 1 7 2 6 91.36121 0.00001 + 46 Torsion 2 1 4 5 -104.52305 0.00000 + 47 Torsion 2 1 4 6 16.25449 0.00000 + 48 Torsion 2 1 5 4 79.64954 0.00000 + 49 Torsion 2 1 6 8 101.55128 0.00000 + 50 Torsion 2 1 6 4 -157.49057 0.00001 + 51 Torsion 2 6 8 3 -99.26402 -0.00000 + 52 Torsion 2 6 1 4 157.49057 -0.00001 + 53 Torsion 2 6 1 5 122.91070 -0.00000 + 54 Torsion 2 6 1 7 34.57156 -0.00000 + 55 Torsion 2 6 4 5 83.27226 0.00000 + 56 Torsion 2 7 1 4 -79.64109 -0.00000 + 57 Torsion 2 7 1 5 -115.17269 0.00000 + 58 Torsion 2 7 1 6 -41.04303 -0.00000 + 59 Torsion 3 8 6 4 98.16828 0.00000 + 60 Torsion 4 1 2 6 -16.25876 -0.00000 + 61 Torsion 4 1 2 7 104.53224 -0.00000 + 62 Torsion 4 1 6 8 -100.95815 -0.00000 + 63 Torsion 4 5 1 6 41.05953 0.00000 + 64 Torsion 4 5 1 7 115.17618 -0.00000 + 65 Torsion 4 6 1 5 -34.57987 0.00000 + 66 Torsion 4 6 1 7 -122.91901 0.00000 + 67 Torsion 4 6 2 7 -83.28194 -0.00001 + 68 Torsion 5 1 2 6 -54.69373 -0.00000 + 69 Torsion 5 1 2 7 66.09727 -0.00000 + 70 Torsion 5 1 4 6 120.77754 0.00000 + 71 Torsion 5 1 6 8 -135.53802 0.00000 + 72 Torsion 5 4 1 6 -120.77754 -0.00000 + 73 Torsion 5 4 1 7 -66.09546 0.00000 + 74 Torsion 5 4 6 8 -109.31520 -0.00000 + 75 Torsion 6 1 2 7 120.79100 0.00000 + 76 Torsion 6 2 1 7 -120.79100 -0.00000 + 77 Torsion 6 4 1 7 54.68209 0.00000 + 78 Torsion 7 1 6 8 136.12284 0.00000 + 79 Torsion 7 2 6 8 109.34737 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 84.0 + Time prior to 1st pass: 84.0 + + + Total DFT energy = -31.934165393726 + One electron energy = -78.896160567518 + Coulomb energy = 35.359615587610 + Exchange-Corr. energy = -8.392640377526 + Nuclear repulsion energy = 19.995019963707 + + Numeric. integr. density = 14.999994462356 + + Total iterative time = 3.4s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-1.4D-06 hess= 5.0D-07 energy= -31.934165 mode=accept + new step= 1.00 predicted energy= -31.934165 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 9 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.01042805 -0.93797486 1.43249048 + 2 h 1.0000 -1.37308243 0.02344655 0.52273227 + 3 h 1.0000 -0.02565407 3.13944044 -1.02677063 + 4 h 1.0000 1.37173649 0.05299625 0.52161292 + 5 li 3.0000 1.94835734 -1.22113655 -0.71010973 + 6 li 3.0000 -0.01455912 1.28628766 0.08407694 + 7 li 3.0000 -1.92318800 -1.26304851 -0.70834928 + 8 h 1.0000 -0.03456144 3.40705166 -0.29957795 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9950199637 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0029354753 0.4068922595 0.0232848713 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934165393726 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.019706 -1.772515 2.707014 0.000006 0.000065 -0.000032 + 2 h -2.594750 0.044308 0.987821 0.000034 -0.000034 -0.000017 + 3 h -0.048479 5.932682 -1.940315 0.000004 -0.000031 -0.000051 + 4 h 2.592206 0.100148 0.985705 -0.000029 -0.000038 -0.000014 + 5 li 3.681862 -2.307613 -1.341913 -0.000005 0.000015 0.000024 + 6 li -0.027513 2.430731 0.158882 -0.000016 -0.000016 -0.000000 + 7 li -3.634298 -2.386816 -1.338586 0.000003 0.000015 0.000024 + 8 h -0.065312 6.438394 -0.566120 0.000004 0.000024 0.000067 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 9 -31.93416539 -9.3D-07 0.00006 0.00001 0.00251 0.00633 90.3 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91470 -0.00002 + 2 Stretch 1 4 1.91439 -0.00002 + 3 Stretch 1 5 2.90284 -0.00002 + 4 Stretch 1 6 2.60119 -0.00002 + 5 Stretch 1 7 2.90306 -0.00002 + 6 Stretch 2 6 1.90598 -0.00001 + 7 Stretch 2 7 1.86367 -0.00001 + 8 Stretch 3 8 0.77492 0.00006 + 9 Stretch 4 5 1.86361 -0.00001 + 10 Stretch 4 6 1.90637 -0.00001 + 11 Stretch 6 8 2.15528 -0.00001 + 12 Bend 1 2 6 85.81474 -0.00000 + 13 Bend 1 2 7 100.40067 0.00001 + 14 Bend 1 4 5 100.40400 0.00001 + 15 Bend 1 4 6 85.81271 -0.00000 + 16 Bend 1 5 4 40.43952 -0.00000 + 17 Bend 1 6 8 159.02960 -0.00000 + 18 Bend 1 6 2 47.23333 -0.00000 + 19 Bend 1 6 4 47.22295 -0.00000 + 20 Bend 1 7 2 40.44448 -0.00000 + 21 Bend 2 1 4 91.59404 0.00000 + 22 Bend 2 1 5 100.40833 0.00000 + 23 Bend 2 1 6 46.95193 0.00000 + 24 Bend 2 1 7 39.15486 -0.00000 + 25 Bend 2 6 8 133.33863 0.00000 + 26 Bend 2 6 4 92.11248 -0.00000 + 27 Bend 3 8 6 80.04512 -0.00001 + 28 Bend 4 1 5 39.15648 -0.00000 + 29 Bend 4 1 6 46.96434 0.00000 + 30 Bend 4 1 7 100.41147 0.00000 + 31 Bend 4 6 8 133.17066 0.00000 + 32 Bend 5 1 6 72.97453 0.00000 + 33 Bend 5 1 7 83.65172 0.00000 + 34 Bend 5 4 6 121.03811 0.00000 + 35 Bend 6 1 7 72.96677 0.00000 + 36 Bend 6 2 7 121.04660 0.00000 + 37 Torsion 1 2 6 8 -151.16875 0.00001 + 38 Torsion 1 2 6 4 16.28926 0.00000 + 39 Torsion 1 4 6 8 151.20105 -0.00001 + 40 Torsion 1 4 6 2 -16.29207 -0.00000 + 41 Torsion 1 5 4 6 -91.36638 -0.00000 + 42 Torsion 1 6 8 3 179.27412 -0.00000 + 43 Torsion 1 6 2 7 -99.62677 -0.00001 + 44 Torsion 1 6 4 5 99.62921 0.00001 + 45 Torsion 1 7 2 6 91.36845 0.00000 + 46 Torsion 2 1 4 5 -104.59873 0.00000 + 47 Torsion 2 1 4 6 16.21093 0.00000 + 48 Torsion 2 1 5 4 79.58493 0.00000 + 49 Torsion 2 1 6 8 101.47512 0.00000 + 50 Torsion 2 1 6 4 -157.55019 0.00000 + 51 Torsion 2 6 8 3 -99.15667 -0.00000 + 52 Torsion 2 6 1 4 157.55019 -0.00000 + 53 Torsion 2 6 1 5 122.99606 -0.00000 + 54 Torsion 2 6 1 7 34.55074 -0.00000 + 55 Torsion 2 6 4 5 83.33714 0.00000 + 56 Torsion 2 7 1 4 -79.58023 -0.00000 + 57 Torsion 2 7 1 5 -115.12009 -0.00000 + 58 Torsion 2 7 1 6 -41.02458 0.00000 + 59 Torsion 3 8 6 4 98.15372 0.00000 + 60 Torsion 4 1 2 6 -16.21430 -0.00000 + 61 Torsion 4 1 2 7 104.60426 -0.00000 + 62 Torsion 4 1 6 8 -100.97468 -0.00000 + 63 Torsion 4 5 1 6 41.03722 0.00000 + 64 Torsion 4 5 1 7 115.12439 0.00000 + 65 Torsion 4 6 1 5 -34.55413 0.00000 + 66 Torsion 4 6 1 7 -122.99945 0.00000 + 67 Torsion 4 6 2 7 -83.33751 -0.00000 + 68 Torsion 5 1 2 6 -54.62377 -0.00000 + 69 Torsion 5 1 2 7 66.19479 0.00000 + 70 Torsion 5 1 4 6 120.80966 0.00000 + 71 Torsion 5 1 6 8 -135.52881 0.00000 + 72 Torsion 5 4 1 6 -120.80966 -0.00000 + 73 Torsion 5 4 1 7 -66.19153 -0.00000 + 74 Torsion 5 4 6 8 -109.16974 -0.00000 + 75 Torsion 6 1 2 7 120.81856 0.00000 + 76 Torsion 6 2 1 7 -120.81856 -0.00000 + 77 Torsion 6 4 1 7 54.61814 0.00000 + 78 Torsion 7 1 6 8 136.02586 -0.00000 + 79 Torsion 7 2 6 8 109.20447 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 90.5 + Time prior to 1st pass: 90.5 + + + Total DFT energy = -31.934165537061 + One electron energy = -78.886953296490 + Coulomb energy = 35.354728545134 + Exchange-Corr. energy = -8.392398863039 + Nuclear repulsion energy = 19.990458077335 + + Numeric. integr. density = 14.999994614942 + + Total iterative time = 2.0s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-2.7D-07 hess= 1.3D-07 energy= -31.934166 mode=accept + new step= 1.00 predicted energy= -31.934166 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 10 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.01038589 -0.93863393 1.43248598 + 2 h 1.0000 -1.37365529 0.02373003 0.52310813 + 3 h 1.0000 -0.02589388 3.13947264 -1.02714435 + 4 h 1.0000 1.37237748 0.05316573 0.52202185 + 5 li 3.0000 1.94930457 -1.22110455 -0.71037741 + 6 li 3.0000 -0.01441454 1.28646513 0.08460413 + 7 li 3.0000 -1.92408514 -1.26285706 -0.70868910 + 8 h 1.0000 -0.03454225 3.40682465 -0.29990422 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9904580773 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0035118539 0.4059165994 0.0229643957 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934165537061 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.019626 -1.773761 2.707006 0.000005 0.000035 0.000002 + 2 h -2.595832 0.044843 0.988531 0.000004 -0.000012 -0.000002 + 3 h -0.048932 5.932743 -1.941021 0.000004 -0.000015 -0.000028 + 4 h 2.593417 0.100469 0.986478 -0.000001 -0.000014 -0.000000 + 5 li 3.683651 -2.307553 -1.342419 0.000015 -0.000007 -0.000002 + 6 li -0.027240 2.431067 0.159879 -0.000015 0.000012 -0.000009 + 7 li -3.635994 -2.386454 -1.339228 -0.000016 -0.000008 -0.000002 + 8 h -0.065275 6.437965 -0.566737 0.000004 0.000008 0.000041 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 10 -31.93416554 -1.4D-07 0.00003 0.00000 0.00079 0.00179 95.4 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91538 -0.00000 + 2 Stretch 1 4 1.91511 -0.00000 + 3 Stretch 1 5 2.90363 0.00001 + 4 Stretch 1 6 2.60163 -0.00000 + 5 Stretch 1 7 2.90378 0.00001 + 6 Stretch 2 6 1.90639 0.00000 + 7 Stretch 2 7 1.86430 0.00001 + 8 Stretch 3 8 0.77487 0.00003 + 9 Stretch 4 5 1.86425 0.00001 + 10 Stretch 4 6 1.90671 0.00000 + 11 Stretch 6 8 2.15504 -0.00001 + 12 Bend 1 2 6 85.80248 -0.00000 + 13 Bend 1 2 7 100.38723 0.00000 + 14 Bend 1 4 5 100.39199 0.00000 + 15 Bend 1 4 6 85.80116 -0.00000 + 16 Bend 1 5 4 40.44647 -0.00000 + 17 Bend 1 6 8 159.07341 -0.00000 + 18 Bend 1 6 2 47.24381 0.00000 + 19 Bend 1 6 4 47.23483 -0.00000 + 20 Bend 1 7 2 40.45169 -0.00000 + 21 Bend 2 1 4 91.60318 0.00001 + 22 Bend 2 1 5 100.42874 0.00001 + 23 Bend 2 1 6 46.95371 0.00000 + 24 Bend 2 1 7 39.16109 -0.00000 + 25 Bend 2 6 8 133.32166 -0.00000 + 26 Bend 2 6 4 92.14175 -0.00000 + 27 Bend 3 8 6 80.08867 -0.00000 + 28 Bend 4 1 5 39.16154 -0.00000 + 29 Bend 4 1 6 46.96401 0.00000 + 30 Bend 4 1 7 100.43100 0.00001 + 31 Bend 4 6 8 133.16778 -0.00000 + 32 Bend 5 1 6 72.97547 0.00000 + 33 Bend 5 1 7 83.67386 0.00000 + 34 Bend 5 4 6 121.03414 0.00000 + 35 Bend 6 1 7 72.96937 0.00000 + 36 Bend 6 2 7 121.04049 0.00000 + 37 Torsion 1 2 6 8 -151.23599 0.00000 + 38 Torsion 1 2 6 4 16.26595 0.00000 + 39 Torsion 1 4 6 8 151.26560 -0.00000 + 40 Torsion 1 4 6 2 -16.26837 -0.00000 + 41 Torsion 1 5 4 6 -91.34464 0.00000 + 42 Torsion 1 6 8 3 179.31454 -0.00000 + 43 Torsion 1 6 2 7 -99.60358 -0.00000 + 44 Torsion 1 6 4 5 99.60817 0.00000 + 45 Torsion 1 7 2 6 91.34458 -0.00000 + 46 Torsion 2 1 4 5 -104.61859 -0.00000 + 47 Torsion 2 1 4 6 16.18479 0.00000 + 48 Torsion 2 1 5 4 79.57580 0.00000 + 49 Torsion 2 1 6 8 101.43494 0.00000 + 50 Torsion 2 1 6 4 -157.58813 0.00000 + 51 Torsion 2 6 8 3 -99.10396 -0.00000 + 52 Torsion 2 6 1 4 157.58813 -0.00000 + 53 Torsion 2 6 1 5 123.02734 0.00000 + 54 Torsion 2 6 1 7 34.55900 -0.00000 + 55 Torsion 2 6 4 5 83.33980 0.00000 + 56 Torsion 2 7 1 4 -79.57271 -0.00000 + 57 Torsion 2 7 1 5 -115.11987 -0.00000 + 58 Torsion 2 7 1 6 -41.02980 0.00000 + 59 Torsion 3 8 6 4 98.14371 0.00000 + 60 Torsion 4 1 2 6 -16.18759 -0.00000 + 61 Torsion 4 1 2 7 104.62236 0.00000 + 62 Torsion 4 1 6 8 -100.97692 0.00000 + 63 Torsion 4 5 1 6 41.03996 0.00000 + 64 Torsion 4 5 1 7 115.12348 0.00000 + 65 Torsion 4 6 1 5 -34.56079 0.00000 + 66 Torsion 4 6 1 7 -123.02914 -0.00000 + 67 Torsion 4 6 2 7 -83.33763 -0.00000 + 68 Torsion 5 1 2 6 -54.60085 -0.00000 + 69 Torsion 5 1 2 7 66.20910 0.00000 + 70 Torsion 5 1 4 6 120.80338 0.00000 + 71 Torsion 5 1 6 8 -135.53771 0.00000 + 72 Torsion 5 4 1 6 -120.80338 -0.00000 + 73 Torsion 5 4 1 7 -66.20621 -0.00000 + 74 Torsion 5 4 6 8 -109.12622 -0.00000 + 75 Torsion 6 1 2 7 120.80995 0.00000 + 76 Torsion 6 2 1 7 -120.80995 -0.00000 + 77 Torsion 6 4 1 7 54.59717 0.00000 + 78 Torsion 7 1 6 8 135.99394 -0.00000 + 79 Torsion 7 2 6 8 109.16044 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 95.7 + Time prior to 1st pass: 95.7 + + + Total DFT energy = -31.934165580165 + One electron energy = -78.887064512462 + Coulomb energy = 35.354896549495 + Exchange-Corr. energy = -8.392434967255 + Nuclear repulsion energy = 19.990437350057 + + Numeric. integr. density = 14.999994576296 + + Total iterative time = 1.9s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-4.2D-08 hess=-1.1D-09 energy= -31.934166 mode=accept + new step= 1.00 predicted energy= -31.934166 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 11 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.01038710 -0.93877194 1.43248497 + 2 h 1.0000 -1.37378892 0.02379064 0.52325673 + 3 h 1.0000 -0.02594257 3.13954225 -1.02721376 + 4 h 1.0000 1.37252806 0.05321898 0.52217655 + 5 li 3.0000 1.94894052 -1.22122679 -0.71049749 + 6 li 3.0000 -0.01438337 1.28645012 0.08478076 + 7 li 3.0000 -1.92372067 -1.26292387 -0.70883750 + 8 h 1.0000 -0.03454331 3.40698325 -0.30004523 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9904373501 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0036358111 0.4046237573 0.0226133823 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934165580165 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.019629 -1.774022 2.707004 0.000005 0.000032 -0.000006 + 2 h -2.596085 0.044958 0.988812 -0.000003 -0.000005 0.000002 + 3 h -0.049024 5.932875 -1.941153 0.000003 -0.000004 -0.000005 + 4 h 2.593702 0.100569 0.986771 0.000006 -0.000006 0.000004 + 5 li 3.682964 -2.307784 -1.342646 0.000009 -0.000010 -0.000002 + 6 li -0.027181 2.431038 0.160212 -0.000014 0.000003 -0.000007 + 7 li -3.635305 -2.386580 -1.339509 -0.000011 -0.000011 -0.000002 + 8 h -0.065277 6.438265 -0.567003 0.000004 0.000001 0.000016 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 11 -31.93416558 -4.3D-08 0.00001 0.00000 0.00028 0.00069 100.4 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91551 -0.00000 + 2 Stretch 1 4 1.91524 -0.00000 + 3 Stretch 1 5 2.90347 0.00001 + 4 Stretch 1 6 2.60164 -0.00000 + 5 Stretch 1 7 2.90364 0.00001 + 6 Stretch 2 6 1.90645 0.00000 + 7 Stretch 2 7 1.86443 0.00001 + 8 Stretch 3 8 0.77484 0.00000 + 9 Stretch 4 5 1.86439 0.00001 + 10 Stretch 4 6 1.90675 0.00000 + 11 Stretch 6 8 2.15526 -0.00000 + 12 Bend 1 2 6 85.79779 -0.00000 + 13 Bend 1 2 7 100.37096 0.00000 + 14 Bend 1 4 5 100.37457 0.00000 + 15 Bend 1 4 6 85.79697 -0.00000 + 16 Bend 1 5 4 40.45519 -0.00000 + 17 Bend 1 6 8 159.08565 -0.00000 + 18 Bend 1 6 2 47.24721 0.00000 + 19 Bend 1 6 4 47.23844 0.00000 + 20 Bend 1 7 2 40.45982 -0.00000 + 21 Bend 2 1 4 91.60745 0.00001 + 22 Bend 2 1 5 100.42871 0.00001 + 23 Bend 2 1 6 46.95500 0.00000 + 24 Bend 2 1 7 39.16922 0.00000 + 25 Bend 2 6 8 133.31691 -0.00000 + 26 Bend 2 6 4 92.15098 0.00000 + 27 Bend 3 8 6 80.08817 -0.00000 + 28 Bend 4 1 5 39.17023 0.00000 + 29 Bend 4 1 6 46.96459 0.00000 + 30 Bend 4 1 7 100.43063 0.00001 + 31 Bend 4 6 8 133.16576 -0.00000 + 32 Bend 5 1 6 72.97581 0.00000 + 33 Bend 5 1 7 83.65983 0.00000 + 34 Bend 5 4 6 121.01938 0.00000 + 35 Bend 6 1 7 72.96964 0.00000 + 36 Bend 6 2 7 121.02522 0.00000 + 37 Torsion 1 2 6 8 -151.25489 0.00000 + 38 Torsion 1 2 6 4 16.25843 0.00000 + 39 Torsion 1 4 6 8 151.28396 -0.00000 + 40 Torsion 1 4 6 2 -16.26079 -0.00000 + 41 Torsion 1 5 4 6 -91.32622 0.00000 + 42 Torsion 1 6 8 3 179.32222 -0.00000 + 43 Torsion 1 6 2 7 -99.58137 -0.00000 + 44 Torsion 1 6 4 5 99.58494 0.00000 + 45 Torsion 1 7 2 6 91.32615 -0.00000 + 46 Torsion 2 1 4 5 -104.61062 -0.00000 + 47 Torsion 2 1 4 6 16.17662 0.00000 + 48 Torsion 2 1 5 4 79.58641 0.00000 + 49 Torsion 2 1 6 8 101.42487 0.00000 + 50 Torsion 2 1 6 4 -157.60029 0.00000 + 51 Torsion 2 6 8 3 -99.09153 -0.00000 + 52 Torsion 2 6 1 4 157.60029 -0.00000 + 53 Torsion 2 6 1 5 123.02559 0.00000 + 54 Torsion 2 6 1 7 34.57268 -0.00000 + 55 Torsion 2 6 4 5 83.32415 -0.00000 + 56 Torsion 2 7 1 4 -79.58353 -0.00000 + 57 Torsion 2 7 1 5 -115.13390 -0.00000 + 58 Torsion 2 7 1 6 -41.03945 0.00000 + 59 Torsion 3 8 6 4 98.13952 0.00000 + 60 Torsion 4 1 2 6 -16.17922 -0.00000 + 61 Torsion 4 1 2 7 104.61402 0.00000 + 62 Torsion 4 1 6 8 -100.97484 0.00000 + 63 Torsion 4 5 1 6 41.04871 0.00000 + 64 Torsion 4 5 1 7 115.13652 0.00000 + 65 Torsion 4 6 1 5 -34.57470 0.00000 + 66 Torsion 4 6 1 7 -123.02760 -0.00000 + 67 Torsion 4 6 2 7 -83.32294 -0.00000 + 68 Torsion 5 1 2 6 -54.60259 -0.00000 + 69 Torsion 5 1 2 7 66.19064 0.00000 + 70 Torsion 5 1 4 6 120.78725 0.00000 + 71 Torsion 5 1 6 8 -135.54954 0.00000 + 72 Torsion 5 4 1 6 -120.78725 -0.00000 + 73 Torsion 5 4 1 7 -66.18866 -0.00000 + 74 Torsion 5 4 6 8 -109.13110 -0.00000 + 75 Torsion 6 1 2 7 120.79324 0.00000 + 76 Torsion 6 2 1 7 -120.79324 -0.00000 + 77 Torsion 6 4 1 7 54.59859 0.00000 + 78 Torsion 7 1 6 8 135.99756 -0.00000 + 79 Torsion 7 2 6 8 109.16374 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 100.6 + Time prior to 1st pass: 100.6 + + + Total DFT energy = -31.934165623123 + One electron energy = -78.886512483333 + Coulomb energy = 35.354677470843 + Exchange-Corr. energy = -8.392446381895 + Nuclear repulsion energy = 19.990115771262 + + Numeric. integr. density = 14.999994579795 + + Total iterative time = 2.0s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-5.1D-08 hess= 8.2D-09 energy= -31.934166 mode=accept + new step= 1.00 predicted energy= -31.934166 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 12 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.01037351 -0.93918518 1.43249284 + 2 h 1.0000 -1.37393993 0.02390522 0.52355728 + 3 h 1.0000 -0.02610879 3.13944912 -1.02744396 + 4 h 1.0000 1.37274041 0.05326147 0.52250291 + 5 li 3.0000 1.94867012 -1.22114890 -0.71071228 + 6 li 3.0000 -0.01428411 1.28643495 0.08520567 + 7 li 3.0000 -1.92343308 -1.26269044 -0.70912418 + 8 h 1.0000 -0.03454131 3.40703639 -0.30037326 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9901157713 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0040245771 0.4041812161 0.0223537875 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934165623123 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.019603 -1.774803 2.707019 0.000005 0.000019 -0.000007 + 2 h -2.596370 0.045174 0.989380 -0.000013 0.000006 0.000009 + 3 h -0.049338 5.932699 -1.941588 0.000003 0.000009 0.000022 + 4 h 2.594103 0.100650 0.987387 0.000015 0.000006 0.000010 + 5 li 3.682453 -2.307637 -1.343051 0.000006 -0.000015 -0.000006 + 6 li -0.026993 2.431010 0.161015 -0.000013 -0.000002 -0.000010 + 7 li -3.634761 -2.386139 -1.340050 -0.000007 -0.000015 -0.000005 + 8 h -0.065274 6.438365 -0.567623 0.000004 -0.000008 -0.000013 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 12 -31.93416562 -4.3D-08 0.00002 0.00000 0.00042 0.00080 105.3 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91573 0.00000 + 2 Stretch 1 4 1.91548 0.00000 + 3 Stretch 1 5 2.90342 0.00001 + 4 Stretch 1 6 2.60176 -0.00000 + 5 Stretch 1 7 2.90358 0.00001 + 6 Stretch 2 6 1.90651 0.00000 + 7 Stretch 2 7 1.86461 0.00001 + 8 Stretch 3 8 0.77479 -0.00002 + 9 Stretch 4 5 1.86457 0.00001 + 10 Stretch 4 6 1.90677 0.00000 + 11 Stretch 6 8 2.15547 -0.00000 + 12 Bend 1 2 6 85.79476 -0.00000 + 13 Bend 1 2 7 100.35368 0.00000 + 14 Bend 1 4 5 100.35632 0.00000 + 15 Bend 1 4 6 85.79455 -0.00000 + 16 Bend 1 5 4 40.46522 -0.00000 + 17 Bend 1 6 8 159.11741 -0.00000 + 18 Bend 1 6 2 47.25133 0.00000 + 19 Bend 1 6 4 47.24325 0.00000 + 20 Bend 1 7 2 40.46921 -0.00000 + 21 Bend 2 1 4 91.60851 0.00000 + 22 Bend 2 1 5 100.42779 0.00000 + 23 Bend 2 1 6 46.95391 0.00000 + 24 Bend 2 1 7 39.17711 0.00000 + 25 Bend 2 6 8 133.30917 -0.00000 + 26 Bend 2 6 4 92.16399 0.00000 + 27 Bend 3 8 6 80.09496 0.00000 + 28 Bend 4 1 5 39.17846 0.00000 + 29 Bend 4 1 6 46.96221 0.00000 + 30 Bend 4 1 7 100.42892 0.00000 + 31 Bend 4 6 8 133.16754 -0.00000 + 32 Bend 5 1 6 72.97146 0.00000 + 33 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Torsion 3 8 6 4 98.13084 0.00000 + 60 Torsion 4 1 2 6 -16.16337 -0.00000 + 61 Torsion 4 1 2 7 104.60763 0.00000 + 62 Torsion 4 1 6 8 -100.97807 0.00000 + 63 Torsion 4 5 1 6 41.05868 0.00000 + 64 Torsion 4 5 1 7 115.14594 0.00000 + 65 Torsion 4 6 1 5 -34.59108 0.00000 + 66 Torsion 4 6 1 7 -123.03253 -0.00000 + 67 Torsion 4 6 2 7 -83.31425 0.00000 + 68 Torsion 5 1 2 6 -54.59569 -0.00000 + 69 Torsion 5 1 2 7 66.17530 -0.00000 + 70 Torsion 5 1 4 6 120.76654 0.00000 + 71 Torsion 5 1 6 8 -135.56914 0.00000 + 72 Torsion 5 4 1 6 -120.76654 -0.00000 + 73 Torsion 5 4 1 7 -66.17469 0.00000 + 74 Torsion 5 4 6 8 -109.10941 -0.00000 + 75 Torsion 6 1 2 7 120.77100 0.00000 + 76 Torsion 6 2 1 7 -120.77100 -0.00000 + 77 Torsion 6 4 1 7 54.59185 0.00000 + 78 Torsion 7 1 6 8 135.98941 0.00000 + 79 Torsion 7 2 6 8 109.13945 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 105.5 + Time prior to 1st pass: 105.5 + + + Total DFT energy = -31.934165670865 + One electron energy = -78.887393404395 + Coulomb energy = 35.355136297807 + Exchange-Corr. energy = -8.392468908010 + Nuclear repulsion energy = 19.990560343732 + + Numeric. integr. density = 14.999994605456 + + Total iterative time = 1.8s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-4.9D-08 hess= 1.7D-09 energy= -31.934166 mode=accept + new step= 1.00 predicted energy= -31.934166 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 13 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.01035386 -0.93966016 1.43251220 + 2 h 1.0000 -1.37391589 0.02397965 0.52385751 + 3 h 1.0000 -0.02632139 3.13915432 -1.02772266 + 4 h 1.0000 1.37280139 0.05322584 0.52284008 + 5 li 3.0000 1.94842256 -1.22082957 -0.71091045 + 6 li 3.0000 -0.01416052 1.28639062 0.08569459 + 7 li 3.0000 -1.92316320 -1.26217221 -0.70941093 + 8 h 1.0000 -0.03453998 3.40697414 -0.30075532 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9905603437 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0045017603 0.4053840197 0.0224420797 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934165670865 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.019566 -1.775700 2.707056 0.000004 0.000010 -0.000007 + 2 h -2.596325 0.045315 0.989947 -0.000015 0.000012 0.000010 + 3 h -0.049740 5.932141 -1.942114 0.000003 0.000015 0.000033 + 4 h 2.594218 0.100582 0.988024 0.000017 0.000012 0.000011 + 5 li 3.681985 -2.307033 -1.343426 0.000002 -0.000014 -0.000005 + 6 li -0.026760 2.430926 0.161939 -0.000012 -0.000009 -0.000012 + 7 li -3.634251 -2.385160 -1.340592 -0.000003 -0.000014 -0.000005 + 8 h -0.065271 6.438248 -0.568345 0.000004 -0.000012 -0.000026 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 13 -31.93416567 -4.8D-08 0.00004 0.00000 0.00050 0.00098 110.0 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91584 0.00000 + 2 Stretch 1 4 1.91562 0.00000 + 3 Stretch 1 5 2.90335 0.00001 + 4 Stretch 1 6 2.60189 0.00000 + 5 Stretch 1 7 2.90350 0.00001 + 6 Stretch 2 6 1.90646 0.00000 + 7 Stretch 2 7 1.86462 0.00001 + 8 Stretch 3 8 0.77478 -0.00004 + 9 Stretch 4 5 1.86459 0.00001 + 10 Stretch 4 6 1.90669 0.00000 + 11 Stretch 6 8 2.15561 0.00000 + 12 Bend 1 2 6 85.79814 -0.00000 + 13 Bend 1 2 7 100.34557 -0.00000 + 14 Bend 1 4 5 100.34756 -0.00000 + 15 Bend 1 4 6 85.79826 -0.00000 + 16 Bend 1 5 4 40.47116 -0.00000 + 17 Bend 1 6 8 159.15403 -0.00000 + 18 Bend 1 6 2 47.25225 0.00000 + 19 Bend 1 6 4 47.24493 0.00000 + 20 Bend 1 7 2 40.47462 -0.00000 + 21 Bend 2 1 4 91.60249 0.00000 + 22 Bend 2 1 5 100.42107 0.00000 + 23 Bend 2 1 6 46.94961 0.00000 + 24 Bend 2 1 7 39.17981 0.00000 + 25 Bend 2 6 8 133.30456 -0.00000 + 26 Bend 2 6 4 92.16982 0.00000 + 27 Bend 3 8 6 80.09913 0.00000 + 28 Bend 4 1 5 39.18127 0.00000 + 29 Bend 4 1 6 46.95681 0.00000 + 30 Bend 4 1 7 100.42134 0.00000 + 31 Bend 4 6 8 133.17508 -0.00000 + 32 Bend 5 1 6 72.96223 0.00000 + 33 Bend 5 1 7 83.63578 0.00000 + 34 Bend 5 4 6 120.98305 0.00000 + 35 Bend 6 1 7 72.95636 0.00000 + 36 Bend 6 2 7 120.98587 0.00000 + 37 Torsion 1 2 6 8 -151.35378 0.00000 + 38 Torsion 1 2 6 4 16.23363 -0.00000 + 39 Torsion 1 4 6 8 151.37858 -0.00000 + 40 Torsion 1 4 6 2 -16.23560 0.00000 + 41 Torsion 1 5 4 6 -91.30425 0.00000 + 42 Torsion 1 6 8 3 179.38312 -0.00000 + 43 Torsion 1 6 2 7 -99.55089 0.00000 + 44 Torsion 1 6 4 5 99.55322 -0.00000 + 45 Torsion 1 7 2 6 91.30346 -0.00000 + 46 Torsion 2 1 4 5 -104.60137 -0.00000 + 47 Torsion 2 1 4 6 16.14851 -0.00000 + 48 Torsion 2 1 5 4 79.59264 0.00000 + 49 Torsion 2 1 6 8 101.37405 0.00000 + 50 Torsion 2 1 6 4 -157.63810 -0.00000 + 51 Torsion 2 6 8 3 -99.00852 -0.00000 + 52 Torsion 2 6 1 4 157.63810 0.00000 + 53 Torsion 2 6 1 5 123.03585 0.00000 + 54 Torsion 2 6 1 7 34.60110 0.00000 + 55 Torsion 2 6 4 5 83.31762 -0.00000 + 56 Torsion 2 7 1 4 -79.59170 -0.00000 + 57 Torsion 2 7 1 5 -115.14715 -0.00000 + 58 Torsion 2 7 1 6 -41.05964 0.00000 + 59 Torsion 3 8 6 4 98.12125 0.00000 + 60 Torsion 4 1 2 6 -16.15046 0.00000 + 61 Torsion 4 1 2 7 104.60223 0.00000 + 62 Torsion 4 1 6 8 -100.98785 0.00000 + 63 Torsion 4 5 1 6 41.06538 0.00000 + 64 Torsion 4 5 1 7 115.14659 0.00000 + 65 Torsion 4 6 1 5 -34.60224 -0.00000 + 66 Torsion 4 6 1 7 -123.03700 -0.00000 + 67 Torsion 4 6 2 7 -83.31727 0.00000 + 68 Torsion 5 1 2 6 -54.58538 -0.00000 + 69 Torsion 5 1 2 7 66.16731 -0.00000 + 70 Torsion 5 1 4 6 120.74989 0.00000 + 71 Torsion 5 1 6 8 -135.59009 0.00000 + 72 Torsion 5 4 1 6 -120.74989 -0.00000 + 73 Torsion 5 4 1 7 -66.16802 0.00000 + 74 Torsion 5 4 6 8 -109.06820 -0.00000 + 75 Torsion 6 1 2 7 120.75269 0.00000 + 76 Torsion 6 2 1 7 -120.75269 -0.00000 + 77 Torsion 6 4 1 7 54.58187 0.00000 + 78 Torsion 7 1 6 8 135.97515 0.00000 + 79 Torsion 7 2 6 8 109.09532 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 110.3 + Time prior to 1st pass: 110.3 + + + Total DFT energy = -31.934165771468 + One electron energy = -78.890238675358 + Coulomb energy = 35.356567924661 + Exchange-Corr. energy = -8.392506195370 + Nuclear repulsion energy = 19.992011174598 + + Numeric. integr. density = 14.999994737796 + + Total iterative time = 2.8s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-1.3D-07 hess= 3.3D-08 energy= -31.934166 mode=accept + new step= 1.00 predicted energy= -31.934166 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 14 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.01028504 -0.94104289 1.43256378 + 2 h 1.0000 -1.37367581 0.02417453 0.52465684 + 3 h 1.0000 -0.02698017 3.13796389 -1.02853811 + 4 h 1.0000 1.37282766 0.05305574 0.52376000 + 5 li 3.0000 1.94810642 -1.21959487 -0.71142765 + 6 li 3.0000 -0.01378106 1.28630989 0.08712680 + 7 li 3.0000 -1.92277323 -1.26033930 -0.71019082 + 8 h 1.0000 -0.03453202 3.40653564 -0.30184582 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9920111746 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0059548667 0.4114468642 0.0231476829 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934165771468 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.019436 -1.778313 2.707153 0.000004 -0.000014 0.000002 + 2 h -2.595871 0.045683 0.991458 -0.000010 0.000022 0.000008 + 3 h -0.050985 5.929892 -1.943655 0.000002 0.000017 0.000029 + 4 h 2.594268 0.100261 0.989763 0.000010 0.000024 0.000007 + 5 li 3.681387 -2.304700 -1.344403 -0.000003 -0.000008 0.000000 + 6 li -0.026042 2.430773 0.164646 -0.000009 -0.000020 -0.000020 + 7 li -3.633515 -2.381696 -1.342066 0.000002 -0.000007 0.000000 + 8 h -0.065256 6.437419 -0.570406 0.000003 -0.000014 -0.000027 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 14 -31.93416577 -1.0D-07 0.00004 0.00000 0.00153 0.00346 115.9 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91606 0.00000 + 2 Stretch 1 4 1.91590 0.00000 + 3 Stretch 1 5 2.90335 0.00000 + 4 Stretch 1 6 2.60228 0.00000 + 5 Stretch 1 7 2.90346 0.00000 + 6 Stretch 2 6 1.90624 -0.00000 + 7 Stretch 2 7 1.86449 0.00000 + 8 Stretch 3 8 0.77477 -0.00004 + 9 Stretch 4 5 1.86448 0.00000 + 10 Stretch 4 6 1.90637 -0.00000 + 11 Stretch 6 8 2.15571 0.00000 + 12 Bend 1 2 6 85.81463 -0.00000 + 13 Bend 1 2 7 100.34000 -0.00000 + 14 Bend 1 4 5 100.34134 -0.00000 + 15 Bend 1 4 6 85.81531 -0.00000 + 16 Bend 1 5 4 40.47935 0.00000 + 17 Bend 1 6 8 159.26254 -0.00000 + 18 Bend 1 6 2 47.25114 0.00000 + 19 Bend 1 6 4 47.24605 0.00000 + 20 Bend 1 7 2 40.48181 0.00000 + 21 Bend 2 1 4 91.57775 -0.00000 + 22 Bend 2 1 5 100.39959 -0.00000 + 23 Bend 2 1 6 46.93423 -0.00000 + 24 Bend 2 1 7 39.17819 0.00000 + 25 Bend 2 6 8 133.29527 -0.00000 + 26 Bend 2 6 4 92.17739 0.00000 + 27 Bend 3 8 6 80.10789 0.00000 + 28 Bend 4 1 5 39.17931 0.00000 + 29 Bend 4 1 6 46.93864 -0.00000 + 30 Bend 4 1 7 100.39751 -0.00000 + 31 Bend 4 6 8 133.20356 -0.00000 + 32 Bend 5 1 6 72.93204 -0.00000 + 33 Bend 5 1 7 83.61771 -0.00000 + 34 Bend 5 4 6 120.94776 -0.00000 + 35 Bend 6 1 7 72.92681 -0.00000 + 36 Bend 6 2 7 120.94611 -0.00000 + 37 Torsion 1 2 6 8 -151.50606 0.00000 + 38 Torsion 1 2 6 4 16.20790 -0.00000 + 39 Torsion 1 4 6 8 151.52346 -0.00000 + 40 Torsion 1 4 6 2 -16.20927 0.00000 + 41 Torsion 1 5 4 6 -91.31373 0.00000 + 42 Torsion 1 6 8 3 179.48950 -0.00000 + 43 Torsion 1 6 2 7 -99.55317 0.00000 + 44 Torsion 1 6 4 5 99.55518 -0.00000 + 45 Torsion 1 7 2 6 91.31179 -0.00000 + 46 Torsion 2 1 4 5 -104.59855 -0.00000 + 47 Torsion 2 1 4 6 16.11819 -0.00000 + 48 Torsion 2 1 5 4 79.57890 -0.00000 + 49 Torsion 2 1 6 8 101.29982 -0.00000 + 50 Torsion 2 1 6 4 -157.67499 -0.00000 + 51 Torsion 2 6 8 3 -98.86750 -0.00000 + 52 Torsion 2 6 1 4 157.67499 0.00000 + 53 Torsion 2 6 1 5 123.05441 0.00000 + 54 Torsion 2 6 1 7 34.62148 0.00000 + 55 Torsion 2 6 4 5 83.34591 -0.00000 + 56 Torsion 2 7 1 4 -79.58110 0.00000 + 57 Torsion 2 7 1 5 -115.13654 0.00000 + 58 Torsion 2 7 1 6 -41.07458 0.00000 + 59 Torsion 3 8 6 4 98.09316 0.00000 + 60 Torsion 4 1 2 6 -16.11938 0.00000 + 61 Torsion 4 1 2 7 104.59553 0.00000 + 62 Torsion 4 1 6 8 -101.02520 0.00000 + 63 Torsion 4 5 1 6 41.07583 -0.00000 + 64 Torsion 4 5 1 7 115.13217 -0.00000 + 65 Torsion 4 6 1 5 -34.62057 -0.00000 + 66 Torsion 4 6 1 7 -123.05351 -0.00000 + 67 Torsion 4 6 2 7 -83.34527 0.00000 + 68 Torsion 5 1 2 6 -54.54985 0.00000 + 69 Torsion 5 1 2 7 66.16507 0.00000 + 70 Torsion 5 1 4 6 120.71674 -0.00000 + 71 Torsion 5 1 6 8 -135.64577 0.00000 + 72 Torsion 5 4 1 6 -120.71674 0.00000 + 73 Torsion 5 4 1 7 -66.16886 -0.00000 + 74 Torsion 5 4 6 8 -108.92135 -0.00000 + 75 Torsion 6 1 2 7 120.71492 -0.00000 + 76 Torsion 6 2 1 7 -120.71492 0.00000 + 77 Torsion 6 4 1 7 54.54788 -0.00000 + 78 Torsion 7 1 6 8 135.92130 0.00000 + 79 Torsion 7 2 6 8 108.94078 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 116.1 + Time prior to 1st pass: 116.1 + + + Total DFT energy = -31.934165829637 + One electron energy = -78.893296811492 + Coulomb energy = 35.358140146894 + Exchange-Corr. energy = -8.392558129233 + Nuclear repulsion energy = 19.993548964194 + + Numeric. integr. density = 14.999994870348 + + Total iterative time = 1.8s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-7.0D-08 hess= 1.2D-08 energy= -31.934166 mode=accept + new step= 1.00 predicted energy= -31.934166 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 15 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.01022187 -0.94212084 1.43259534 + 2 h 1.0000 -1.37339123 0.02433602 0.52527308 + 3 h 1.0000 -0.02754974 3.13668072 -1.02916767 + 4 h 1.0000 1.37277854 0.05288729 0.52448604 + 5 li 3.0000 1.94793532 -1.21844600 -0.71185586 + 6 li 3.0000 -0.01345574 1.28632505 0.08836153 + 7 li 3.0000 -1.92253601 -1.25867519 -0.71084164 + 8 h 1.0000 -0.03452618 3.40607559 -0.30274580 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9935489642 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0071955279 0.4180615682 0.0238554459 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934165829637 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.019317 -1.780350 2.707213 0.000002 -0.000029 0.000004 + 2 h -2.595333 0.045988 0.992622 -0.000004 0.000024 0.000005 + 3 h -0.052061 5.927467 -1.944845 0.000002 0.000010 0.000018 + 4 h 2.594175 0.099942 0.991135 0.000003 0.000027 0.000004 + 5 li 3.681064 -2.302529 -1.345213 -0.000011 0.000001 0.000004 + 6 li -0.025428 2.430802 0.166979 -0.000006 -0.000025 -0.000024 + 7 li -3.633066 -2.378551 -1.343296 0.000011 0.000002 0.000005 + 8 h -0.065245 6.436550 -0.572107 0.000003 -0.000011 -0.000016 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 15 -31.93416583 -5.8D-08 0.00002 0.00000 0.00134 0.00314 120.7 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91616 0.00000 + 2 Stretch 1 4 1.91605 0.00000 + 3 Stretch 1 5 2.90340 -0.00000 + 4 Stretch 1 6 2.60259 0.00000 + 5 Stretch 1 7 2.90346 -0.00000 + 6 Stretch 2 6 1.90603 -0.00000 + 7 Stretch 2 7 1.86431 -0.00000 + 8 Stretch 3 8 0.77480 -0.00002 + 9 Stretch 4 5 1.86431 -0.00000 + 10 Stretch 4 6 1.90610 -0.00001 + 11 Stretch 6 8 2.15563 -0.00000 + 12 Bend 1 2 6 85.83046 0.00000 + 13 Bend 1 2 7 100.34313 -0.00000 + 14 Bend 1 4 5 100.34449 -0.00000 + 15 Bend 1 4 6 85.83125 0.00000 + 16 Bend 1 5 4 40.48184 0.00000 + 17 Bend 1 6 8 159.35571 -0.00000 + 18 Bend 1 6 2 47.24812 0.00000 + 19 Bend 1 6 4 47.24486 0.00000 + 20 Bend 1 7 2 40.48373 0.00000 + 21 Bend 2 1 4 91.55563 -0.00001 + 22 Bend 2 1 5 100.38008 -0.00000 + 23 Bend 2 1 6 46.92142 -0.00000 + 24 Bend 2 1 7 39.17313 0.00000 + 25 Bend 2 6 8 133.29065 -0.00000 + 26 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0.00000 + 53 Torsion 2 6 1 5 123.06694 0.00000 + 54 Torsion 2 6 1 7 34.63229 0.00000 + 55 Torsion 2 6 4 5 83.37449 -0.00000 + 56 Torsion 2 7 1 4 -79.57010 0.00000 + 57 Torsion 2 7 1 5 -115.12319 0.00000 + 58 Torsion 2 7 1 6 -41.08319 0.00000 + 59 Torsion 3 8 6 4 98.06621 0.00000 + 60 Torsion 4 1 2 6 -16.10010 0.00000 + 61 Torsion 4 1 2 7 104.59064 -0.00000 + 62 Torsion 4 1 6 8 -101.06317 0.00000 + 63 Torsion 4 5 1 6 41.08117 -0.00000 + 64 Torsion 4 5 1 7 115.11614 -0.00000 + 65 Torsion 4 6 1 5 -34.62955 -0.00000 + 66 Torsion 4 6 1 7 -123.06420 -0.00000 + 67 Torsion 4 6 2 7 -83.37317 0.00000 + 68 Torsion 5 1 2 6 -54.52261 0.00000 + 69 Torsion 5 1 2 7 66.16813 0.00000 + 70 Torsion 5 1 4 6 120.69612 -0.00000 + 71 Torsion 5 1 6 8 -135.69272 -0.00000 + 72 Torsion 5 4 1 6 -120.69612 0.00000 + 73 Torsion 5 4 1 7 -66.17400 -0.00000 + 74 Torsion 5 4 6 8 -108.78564 -0.00000 + 75 Torsion 6 1 2 7 120.69074 -0.00000 + 76 Torsion 6 2 1 7 -120.69074 0.00000 + 77 Torsion 6 4 1 7 54.52211 -0.00000 + 78 Torsion 7 1 6 8 135.87263 0.00000 + 79 Torsion 7 2 6 8 108.79891 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 120.9 + Time prior to 1st pass: 120.9 + + + Total DFT energy = -31.934165850021 + One electron energy = -78.892326651293 + Coulomb energy = 35.357605969818 + Exchange-Corr. energy = -8.392532139575 + Nuclear repulsion energy = 19.993086971028 + + Numeric. integr. density = 14.999994924226 + + Total iterative time = 1.9s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-2.6D-08 hess= 5.9D-09 energy= -31.934166 mode=accept + new step= 1.00 predicted energy= -31.934166 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 16 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.01020961 -0.94215157 1.43259751 + 2 h 1.0000 -1.37331625 0.02428774 0.52523419 + 3 h 1.0000 -0.02760367 3.13662110 -1.02922522 + 4 h 1.0000 1.37272958 0.05279116 0.52446368 + 5 li 3.0000 1.94829043 -1.21831663 -0.71181892 + 6 li 3.0000 -0.01342698 1.28637698 0.08843152 + 7 li 3.0000 -1.92288034 -1.25851435 -0.71081567 + 8 h 1.0000 -0.03452554 3.40596820 -0.30276207 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9930869710 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0072986518 0.4192385775 0.0243659214 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934165850021 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.019293 -1.780408 2.707217 0.000002 -0.000024 0.000013 + 2 h -2.595191 0.045897 0.992549 -0.000000 0.000019 0.000001 + 3 h -0.052163 5.927354 -1.944954 0.000002 0.000005 0.000001 + 4 h 2.594083 0.099761 0.991093 -0.000000 0.000020 -0.000000 + 5 li 3.681735 -2.302285 -1.345143 -0.000005 0.000002 0.000003 + 6 li -0.025373 2.430900 0.167111 -0.000006 -0.000018 -0.000021 + 7 li -3.633717 -2.378247 -1.343247 0.000006 0.000003 0.000004 + 8 h -0.065244 6.436347 -0.572137 0.000003 -0.000007 0.000001 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 16 -31.93416585 -2.0D-08 0.00000 0.00000 0.00023 0.00067 125.4 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91610 0.00000 + 2 Stretch 1 4 1.91601 0.00000 + 3 Stretch 1 5 2.90361 -0.00000 + 4 Stretch 1 6 2.60263 0.00000 + 5 Stretch 1 7 2.90364 -0.00000 + 6 Stretch 2 6 1.90603 -0.00000 + 7 Stretch 2 7 1.86425 -0.00000 + 8 Stretch 3 8 0.77482 -0.00000 + 9 Stretch 4 5 1.86424 -0.00000 + 10 Stretch 4 6 1.90612 -0.00000 + 11 Stretch 6 8 2.15549 -0.00000 + 12 Bend 1 2 6 85.83314 0.00000 + 13 Bend 1 2 7 100.35598 -0.00000 + 14 Bend 1 4 5 100.35841 -0.00000 + 15 Bend 1 4 6 85.83355 0.00000 + 16 Bend 1 5 4 40.47499 0.00000 + 17 Bend 1 6 8 159.36095 -0.00000 + 18 Bend 1 6 2 47.24579 0.00000 + 19 Bend 1 6 4 47.24263 0.00000 + 20 Bend 1 7 2 40.47732 0.00000 + 21 Bend 2 1 4 91.55339 -0.00000 + 22 Bend 2 1 5 100.38091 -0.00000 + 23 Bend 2 1 6 46.92106 -0.00000 + 24 Bend 2 1 7 39.16670 -0.00000 + 25 Bend 2 6 8 133.29334 -0.00000 + 26 Bend 2 6 4 92.17153 0.00000 + 27 Bend 3 8 6 80.10966 0.00000 + 28 Bend 4 1 5 39.16660 -0.00000 + 29 Bend 4 1 6 46.92382 -0.00000 + 30 Bend 4 1 7 100.37729 -0.00000 + 31 Bend 4 6 8 133.23771 -0.00000 + 32 Bend 5 1 6 72.90689 -0.00000 + 33 Bend 5 1 7 83.61741 -0.00000 + 34 Bend 5 4 6 120.93632 -0.00000 + 35 Bend 6 1 7 72.90256 -0.00000 + 36 Bend 6 2 7 120.93140 -0.00000 + 37 Torsion 1 2 6 8 -151.64166 0.00000 + 38 Torsion 1 2 6 4 16.19809 -0.00000 + 39 Torsion 1 4 6 8 151.65208 -0.00000 + 40 Torsion 1 4 6 2 -16.19894 0.00000 + 41 Torsion 1 5 4 6 -91.34335 -0.00000 + 42 Torsion 1 6 8 3 179.59090 -0.00000 + 43 Torsion 1 6 2 7 -99.58244 0.00000 + 44 Torsion 1 6 4 5 99.58564 -0.00000 + 45 Torsion 1 7 2 6 91.34044 0.00000 + 46 Torsion 2 1 4 5 -104.60292 0.00000 + 47 Torsion 2 1 4 6 16.10567 -0.00000 + 48 Torsion 2 1 5 4 79.55774 -0.00000 + 49 Torsion 2 1 6 8 101.24002 -0.00000 + 50 Torsion 2 1 6 4 -157.68746 -0.00000 + 51 Torsion 2 6 8 3 -98.73089 -0.00000 + 52 Torsion 2 6 1 4 157.68746 0.00000 + 53 Torsion 2 6 1 5 123.06897 0.00000 + 54 Torsion 2 6 1 7 34.62159 0.00000 + 55 Torsion 2 6 4 5 83.38669 -0.00000 + 56 Torsion 2 7 1 4 -79.56243 0.00000 + 57 Torsion 2 7 1 5 -115.11269 0.00000 + 58 Torsion 2 7 1 6 -41.07628 0.00000 + 59 Torsion 3 8 6 4 98.06340 0.00000 + 60 Torsion 4 1 2 6 -16.10642 0.00000 + 61 Torsion 4 1 2 7 104.59705 -0.00000 + 62 Torsion 4 1 6 8 -101.07252 0.00000 + 63 Torsion 4 5 1 6 41.07472 -0.00000 + 64 Torsion 4 5 1 7 115.10648 -0.00000 + 65 Torsion 4 6 1 5 -34.61849 -0.00000 + 66 Torsion 4 6 1 7 -123.06587 -0.00000 + 67 Torsion 4 6 2 7 -83.38434 0.00000 + 68 Torsion 5 1 2 6 -54.52089 0.00000 + 69 Torsion 5 1 2 7 66.18258 0.00000 + 70 Torsion 5 1 4 6 120.70859 -0.00000 + 71 Torsion 5 1 6 8 -135.69101 0.00000 + 72 Torsion 5 4 1 6 -120.70859 0.00000 + 73 Torsion 5 4 1 7 -66.18767 -0.00000 + 74 Torsion 5 4 6 8 -108.76228 -0.00000 + 75 Torsion 6 1 2 7 120.70347 -0.00000 + 76 Torsion 6 2 1 7 -120.70347 0.00000 + 77 Torsion 6 4 1 7 54.52092 -0.00000 + 78 Torsion 7 1 6 8 135.86161 0.00000 + 79 Torsion 7 2 6 8 108.77591 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 125.7 + Time prior to 1st pass: 125.7 + + + Total DFT energy = -31.934165875818 + One electron energy = -78.891727482729 + Coulomb energy = 35.357370359120 + Exchange-Corr. energy = -8.392515135045 + Nuclear repulsion energy = 19.992706382835 + + Numeric. integr. density = 14.999995016516 + + Total iterative time = 2.7s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-2.9D-08 hess= 3.7D-09 energy= -31.934166 mode=accept + new step= 1.00 predicted energy= -31.934166 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 17 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.01017533 -0.94244077 1.43258681 + 2 h 1.0000 -1.37317224 0.02426306 0.52534160 + 3 h 1.0000 -0.02784801 3.13618340 -1.02944782 + 4 h 1.0000 1.37269556 0.05260255 0.52463324 + 5 li 3.0000 1.94869570 -1.21791695 -0.71190043 + 6 li 3.0000 -0.01328878 1.28651362 0.08891651 + 7 li 3.0000 -1.92325580 -1.25792083 -0.71097941 + 8 h 1.0000 -0.03452493 3.40577856 -0.30304547 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9927063828 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0078040713 0.4224157035 0.0252315767 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934165875818 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.019229 -1.780955 2.707197 0.000002 -0.000027 0.000019 + 2 h -2.594919 0.045851 0.992752 0.000004 0.000014 -0.000003 + 3 h -0.052625 5.926527 -1.945374 0.000002 -0.000002 -0.000020 + 4 h 2.594018 0.099404 0.991413 -0.000004 0.000015 -0.000004 + 5 li 3.682501 -2.301529 -1.345297 -0.000001 0.000004 0.000004 + 6 li -0.025112 2.431158 0.168028 -0.000006 -0.000006 -0.000022 + 7 li -3.634426 -2.377126 -1.343556 0.000002 0.000005 0.000005 + 8 h -0.065243 6.435988 -0.572673 0.000002 -0.000002 0.000021 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 17 -31.93416588 -2.6D-08 0.00002 0.00000 0.00051 0.00112 131.1 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91605 0.00000 + 2 Stretch 1 4 1.91597 0.00000 + 3 Stretch 1 5 2.90389 -0.00000 + 4 Stretch 1 6 2.60274 0.00000 + 5 Stretch 1 7 2.90389 -0.00000 + 6 Stretch 2 6 1.90605 -0.00000 + 7 Stretch 2 7 1.86416 -0.00000 + 8 Stretch 3 8 0.77485 0.00002 + 9 Stretch 4 5 1.86414 -0.00000 + 10 Stretch 4 6 1.90613 -0.00000 + 11 Stretch 6 8 2.15531 -0.00000 + 12 Bend 1 2 6 85.83851 0.00000 + 13 Bend 1 2 7 100.37274 -0.00000 + 14 Bend 1 4 5 100.37645 -0.00000 + 15 Bend 1 4 6 85.83849 0.00000 + 16 Bend 1 5 4 40.46661 0.00000 + 17 Bend 1 6 8 159.39678 -0.00000 + 18 Bend 1 6 2 47.24201 0.00000 + 19 Bend 1 6 4 47.23940 0.00000 + 20 Bend 1 7 2 40.46929 0.00000 + 21 Bend 2 1 4 91.54827 -0.00000 + 22 Bend 2 1 5 100.37870 -0.00000 + 23 Bend 2 1 6 46.91948 -0.00000 + 24 Bend 2 1 7 39.15797 -0.00000 + 25 Bend 2 6 8 133.29606 -0.00000 + 26 Bend 2 6 4 92.16283 0.00000 + 27 Bend 3 8 6 80.11269 0.00000 + 28 Bend 4 1 5 39.15694 -0.00000 + 29 Bend 4 1 6 46.92211 -0.00000 + 30 Bend 4 1 7 100.37519 -0.00000 + 31 Bend 4 6 8 133.25496 -0.00000 + 32 Bend 5 1 6 72.90317 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-41.06963 0.00000 + 59 Torsion 3 8 6 4 98.04899 0.00000 + 60 Torsion 4 1 2 6 -16.11268 0.00000 + 61 Torsion 4 1 2 7 104.60267 0.00000 + 62 Torsion 4 1 6 8 -101.09876 0.00000 + 63 Torsion 4 5 1 6 41.06809 -0.00000 + 64 Torsion 4 5 1 7 115.09360 -0.00000 + 65 Torsion 4 6 1 5 -34.60616 -0.00000 + 66 Torsion 4 6 1 7 -123.06789 -0.00000 + 67 Torsion 4 6 2 7 -83.40153 -0.00000 + 68 Torsion 5 1 2 6 -54.51624 0.00000 + 69 Torsion 5 1 2 7 66.19911 0.00000 + 70 Torsion 5 1 4 6 120.72061 -0.00000 + 71 Torsion 5 1 6 8 -135.70492 0.00000 + 72 Torsion 5 4 1 6 -120.72061 0.00000 + 73 Torsion 5 4 1 7 -66.20335 -0.00000 + 74 Torsion 5 4 6 8 -108.69265 -0.00000 + 75 Torsion 6 1 2 7 120.71535 -0.00000 + 76 Torsion 6 2 1 7 -120.71535 0.00000 + 77 Torsion 6 4 1 7 54.51726 -0.00000 + 78 Torsion 7 1 6 8 135.83335 0.00000 + 79 Torsion 7 2 6 8 108.70469 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 131.3 + Time prior to 1st pass: 131.3 + + + Total DFT energy = -31.934165901193 + One electron energy = -78.890778330975 + Coulomb energy = 35.356797989562 + Exchange-Corr. energy = -8.392489621945 + Nuclear repulsion energy = 19.992304062164 + + Numeric. integr. density = 14.999995089067 + + Total iterative time = 2.0s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-2.9D-08 hess= 3.6D-09 energy= -31.934166 mode=accept + new step= 1.00 predicted energy= -31.934166 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 18 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.01014159 -0.94263203 1.43255840 + 2 h 1.0000 -1.37305307 0.02421890 0.52542634 + 3 h 1.0000 -0.02810676 3.13574232 -1.02961942 + 4 h 1.0000 1.37270010 0.05238422 0.52479197 + 5 li 3.0000 1.94900809 -1.21764102 -0.71200078 + 6 li 3.0000 -0.01314067 1.28671804 0.08946413 + 7 li 3.0000 -1.92354244 -1.25743632 -0.71116947 + 8 h 1.0000 -0.03452999 3.40570853 -0.30334615 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9923040622 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0083335999 0.4253394842 0.0260962826 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934165901193 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.019165 -1.781316 2.707143 0.000001 -0.000018 0.000029 + 2 h -2.594694 0.045767 0.992912 0.000008 0.000004 -0.000006 + 3 h -0.053114 5.925694 -1.945699 0.000001 -0.000005 -0.000021 + 4 h 2.594027 0.098992 0.991713 -0.000008 0.000004 -0.000008 + 5 li 3.683091 -2.301008 -1.345486 0.000005 0.000007 0.000002 + 6 li -0.024832 2.431545 0.169063 -0.000005 0.000003 -0.000021 + 7 li -3.634968 -2.376210 -1.343915 -0.000004 0.000007 0.000003 + 8 h -0.065252 6.435856 -0.573241 0.000002 -0.000003 0.000022 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 18 -31.93416590 -2.5D-08 0.00002 0.00000 0.00046 0.00103 136.5 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91596 0.00000 + 2 Stretch 1 4 1.91590 0.00000 + 3 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-41.06382 0.00000 + 59 Torsion 3 8 6 4 98.02985 0.00000 + 60 Torsion 4 1 2 6 -16.12461 0.00000 + 61 Torsion 4 1 2 7 104.60399 -0.00000 + 62 Torsion 4 1 6 8 -101.12997 0.00000 + 63 Torsion 4 5 1 6 41.06278 -0.00000 + 64 Torsion 4 5 1 7 115.08752 -0.00000 + 65 Torsion 4 6 1 5 -34.59396 0.00000 + 66 Torsion 4 6 1 7 -123.06355 -0.00000 + 67 Torsion 4 6 2 7 -83.41077 -0.00000 + 68 Torsion 5 1 2 6 -54.52001 0.00000 + 69 Torsion 5 1 2 7 66.20859 0.00000 + 70 Torsion 5 1 4 6 120.73332 -0.00000 + 71 Torsion 5 1 6 8 -135.72393 0.00000 + 72 Torsion 5 4 1 6 -120.73332 0.00000 + 73 Torsion 5 4 1 7 -66.21160 -0.00000 + 74 Torsion 5 4 6 8 -108.62289 -0.00000 + 75 Torsion 6 1 2 7 120.72860 -0.00000 + 76 Torsion 6 2 1 7 -120.72860 0.00000 + 77 Torsion 6 4 1 7 54.52172 -0.00000 + 78 Torsion 7 1 6 8 135.80648 -0.00000 + 79 Torsion 7 2 6 8 108.63273 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 136.8 + Time prior to 1st pass: 136.8 + + + Total DFT energy = -31.934165925232 + One electron energy = -78.889974333072 + Coulomb energy = 35.356362255318 + Exchange-Corr. energy = -8.392455368375 + Nuclear repulsion energy = 19.991901520897 + + Numeric. integr. density = 14.999995102019 + + Total iterative time = 2.4s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-3.6D-08 hess= 1.2D-08 energy= -31.934166 mode=accept + new step= 1.00 predicted energy= -31.934166 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 19 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.01011570 -0.94274559 1.43250732 + 2 h 1.0000 -1.37301836 0.02415936 0.52552675 + 3 h 1.0000 -0.02836317 3.13546214 -1.02977898 + 4 h 1.0000 1.37279468 0.05216216 0.52497369 + 5 li 3.0000 1.94898054 -1.21763025 -0.71214353 + 6 li 3.0000 -0.01299039 1.28696233 0.09008838 + 7 li 3.0000 -1.92350009 -1.25720963 -0.71140938 + 8 h 1.0000 -0.03454207 3.40590213 -0.30365923 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9919015209 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0088596949 0.4267310367 0.0268163277 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934165925232 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.019116 -1.781531 2.707046 0.000000 -0.000010 0.000029 + 2 h -2.594628 0.045655 0.993102 0.000006 -0.000003 -0.000005 + 3 h -0.053599 5.925164 -1.946000 0.000001 -0.000011 -0.000033 + 4 h 2.594206 0.098572 0.992056 -0.000005 -0.000004 -0.000006 + 5 li 3.683039 -2.300988 -1.345756 0.000008 0.000007 -0.000001 + 6 li -0.024548 2.432006 0.170242 -0.000005 0.000010 -0.000019 + 7 li -3.634888 -2.375782 -1.344369 -0.000006 0.000006 0.000000 + 8 h -0.065275 6.436222 -0.573833 0.000002 0.000004 0.000034 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 19 -31.93416593 -2.4D-08 0.00003 0.00000 0.00039 0.00118 142.2 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91588 0.00000 + 2 Stretch 1 4 1.91582 0.00000 + 3 Stretch 1 5 2.90418 0.00000 + 4 Stretch 1 6 2.60273 0.00000 + 5 Stretch 1 7 2.90416 0.00000 + 6 Stretch 2 6 1.90629 0.00000 + 7 Stretch 2 7 1.86412 -0.00000 + 8 Stretch 3 8 0.77487 0.00003 + 9 Stretch 4 5 1.86409 -0.00000 + 10 Stretch 4 6 1.90637 0.00000 + 11 Stretch 6 8 2.15532 -0.00001 + 12 Bend 1 2 6 85.83658 0.00000 + 13 Bend 1 2 7 100.39339 0.00000 + 14 Bend 1 4 5 100.39799 0.00000 + 15 Bend 1 4 6 85.83602 0.00000 + 16 Bend 1 5 4 40.45430 0.00000 + 17 Bend 1 6 8 159.47714 -0.00000 + 18 Bend 1 6 2 47.23619 0.00000 + 19 Bend 1 6 4 47.23423 0.00000 + 20 Bend 1 7 2 40.45695 0.00000 + 21 Bend 2 1 4 91.55605 -0.00000 + 22 Bend 2 1 5 100.37825 -0.00000 + 23 Bend 2 1 6 46.92723 -0.00000 + 24 Bend 2 1 7 39.14966 -0.00000 + 25 Bend 2 6 8 133.30272 -0.00000 + 26 Bend 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Torsion 2 6 1 5 123.05407 0.00000 + 54 Torsion 2 6 1 7 34.59276 -0.00000 + 55 Torsion 2 6 4 5 83.40675 0.00000 + 56 Torsion 2 7 1 4 -79.56144 0.00000 + 57 Torsion 2 7 1 5 -115.09849 0.00000 + 58 Torsion 2 7 1 6 -41.06314 -0.00000 + 59 Torsion 3 8 6 4 98.00595 0.00000 + 60 Torsion 4 1 2 6 -16.13911 -0.00000 + 61 Torsion 4 1 2 7 104.59655 -0.00000 + 62 Torsion 4 1 6 8 -101.16222 -0.00000 + 63 Torsion 4 5 1 6 41.06279 0.00000 + 64 Torsion 4 5 1 7 115.09591 -0.00000 + 65 Torsion 4 6 1 5 -34.58922 0.00000 + 66 Torsion 4 6 1 7 -123.05053 -0.00000 + 67 Torsion 4 6 2 7 -83.40215 -0.00000 + 68 Torsion 5 1 2 6 -54.53525 0.00000 + 69 Torsion 5 1 2 7 66.20041 0.00000 + 70 Torsion 5 1 4 6 120.73921 -0.00000 + 71 Torsion 5 1 6 8 -135.75144 0.00000 + 72 Torsion 5 4 1 6 -120.73921 0.00000 + 73 Torsion 5 4 1 7 -66.20221 -0.00000 + 74 Torsion 5 4 6 8 -108.56604 0.00000 + 75 Torsion 6 1 2 7 120.73566 -0.00000 + 76 Torsion 6 2 1 7 -120.73566 0.00000 + 77 Torsion 6 4 1 7 54.53700 -0.00000 + 78 Torsion 7 1 6 8 135.78725 -0.00000 + 79 Torsion 7 2 6 8 108.57254 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 142.5 + Time prior to 1st pass: 142.5 + + + Total DFT energy = -31.934165948194 + One electron energy = -78.889919171134 + Coulomb energy = 35.356485984110 + Exchange-Corr. energy = -8.392500018305 + Nuclear repulsion energy = 19.991767257135 + + Numeric. integr. density = 14.999995065485 + + Total iterative time = 2.8s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-7.2D-08 hess= 4.9D-08 energy= -31.934166 mode=accept + new step= 1.00 predicted energy= -31.934166 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 20 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.01007094 -0.94300739 1.43238934 + 2 h 1.0000 -1.37296967 0.02407017 0.52579532 + 3 h 1.0000 -0.02889761 3.13491603 -1.03008515 + 4 h 1.0000 1.37301612 0.05175061 0.52541191 + 5 li 3.0000 1.94849617 -1.21771229 -0.71249289 + 6 li 3.0000 -0.01267392 1.28742659 0.09144491 + 7 li 3.0000 -1.92299421 -1.25682282 -0.71197270 + 8 h 1.0000 -0.03457100 3.40644175 -0.30438572 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9917672571 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0099679470 0.4286480688 0.0280479578 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934165948194 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.019031 -1.782026 2.706823 0.000001 -0.000005 0.000015 + 2 h -2.594536 0.045486 0.993609 -0.000003 -0.000009 -0.000003 + 3 h -0.054609 5.924132 -1.946579 0.000001 -0.000009 -0.000024 + 4 h 2.594624 0.097794 0.992885 0.000004 -0.000010 -0.000003 + 5 li 3.682124 -2.301143 -1.346416 0.000001 0.000003 0.000003 + 6 li -0.023950 2.432883 0.172806 -0.000003 0.000022 -0.000012 + 7 li -3.633932 -2.375051 -1.345433 -0.000002 0.000001 0.000002 + 8 h -0.065330 6.437242 -0.575206 0.000001 0.000008 0.000022 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 20 -31.93416595 -2.3D-08 0.00002 0.00000 0.00089 0.00256 148.0 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91571 0.00000 + 2 Stretch 1 4 1.91566 0.00000 + 3 Stretch 1 5 2.90404 0.00000 + 4 Stretch 1 6 2.60259 0.00001 + 5 Stretch 1 7 2.90405 0.00000 + 6 Stretch 2 6 1.90660 0.00001 + 7 Stretch 2 7 1.86421 -0.00000 + 8 Stretch 3 8 0.77485 0.00002 + 9 Stretch 4 5 1.86417 -0.00000 + 10 Stretch 4 6 1.90666 0.00001 + 11 Stretch 6 8 2.15578 -0.00000 + 12 Bend 1 2 6 85.82676 0.00000 + 13 Bend 1 2 7 100.39103 0.00000 + 14 Bend 1 4 5 100.39405 0.00000 + 15 Bend 1 4 6 85.82645 0.00000 + 16 Bend 1 5 4 40.45339 0.00000 + 17 Bend 1 6 8 159.56720 -0.00000 + 18 Bend 1 6 2 47.23349 -0.00000 + 19 Bend 1 6 4 47.23193 -0.00000 + 20 Bend 1 7 2 40.45497 0.00000 + 21 Bend 2 1 4 91.57300 0.00000 + 22 Bend 2 1 5 100.37654 0.00000 + 23 Bend 2 1 6 46.93974 0.00000 + 24 Bend 2 1 7 39.15400 -0.00000 + 25 Bend 2 6 8 133.30675 0.00000 + 26 Bend 2 6 4 92.13385 -0.00000 + 27 Bend 3 8 6 80.06363 -0.00000 + 28 Bend 4 1 5 39.15256 -0.00000 + 29 Bend 4 1 6 46.94162 0.00000 + 30 Bend 4 1 7 100.37573 0.00000 + 31 Bend 4 6 8 133.33041 0.00000 + 32 Bend 5 1 6 72.92381 -0.00000 + 33 Bend 5 1 7 83.61069 0.00000 + 34 Bend 5 4 6 120.96715 0.00000 + 35 Bend 6 1 7 72.92285 -0.00000 + 36 Bend 6 2 7 120.96597 0.00000 + 37 Torsion 1 2 6 8 -151.92204 0.00000 + 38 Torsion 1 2 6 4 16.24859 0.00000 + 39 Torsion 1 4 6 8 151.91694 -0.00000 + 40 Torsion 1 4 6 2 -16.24902 -0.00000 + 41 Torsion 1 5 4 6 -91.36258 -0.00000 + 42 Torsion 1 6 8 3 179.80389 -0.00000 + 43 Torsion 1 6 2 7 -99.62046 -0.00000 + 44 Torsion 1 6 4 5 99.62384 0.00000 + 45 Torsion 1 7 2 6 91.36088 0.00000 + 46 Torsion 2 1 4 5 -104.57523 0.00000 + 47 Torsion 2 1 4 6 16.16436 0.00000 + 48 Torsion 2 1 5 4 79.58965 0.00000 + 49 Torsion 2 1 6 8 101.16204 0.00000 + 50 Torsion 2 1 6 4 -157.61144 0.00000 + 51 Torsion 2 6 8 3 -98.40288 -0.00000 + 52 Torsion 2 6 1 4 157.61144 -0.00000 + 53 Torsion 2 6 1 5 123.02115 0.00000 + 54 Torsion 2 6 1 7 34.59221 -0.00000 + 55 Torsion 2 6 4 5 83.37482 0.00000 + 56 Torsion 2 7 1 4 -79.59128 -0.00000 + 57 Torsion 2 7 1 5 -115.12346 0.00000 + 58 Torsion 2 7 1 6 -41.06798 -0.00000 + 59 Torsion 3 8 6 4 97.95426 0.00000 + 60 Torsion 4 1 2 6 -16.16487 -0.00000 + 61 Torsion 4 1 2 7 104.57351 -0.00000 + 62 Torsion 4 1 6 8 -101.22652 -0.00000 + 63 Torsion 4 5 1 6 41.06862 0.00000 + 64 Torsion 4 5 1 7 115.12307 -0.00000 + 65 Torsion 4 6 1 5 -34.59029 0.00000 + 66 Torsion 4 6 1 7 -123.01923 0.00000 + 67 Torsion 4 6 2 7 -83.37186 -0.00000 + 68 Torsion 5 1 2 6 -54.57075 0.00000 + 69 Torsion 5 1 2 7 66.16763 0.00000 + 70 Torsion 5 1 4 6 120.73959 0.00000 + 71 Torsion 5 1 6 8 -135.81680 0.00000 + 72 Torsion 5 4 1 6 -120.73959 -0.00000 + 73 Torsion 5 4 1 7 -66.16771 -0.00000 + 74 Torsion 5 4 6 8 -108.45922 -0.00000 + 75 Torsion 6 1 2 7 120.73838 0.00000 + 76 Torsion 6 2 1 7 -120.73838 -0.00000 + 77 Torsion 6 4 1 7 54.57188 -0.00000 + 78 Torsion 7 1 6 8 135.75425 -0.00000 + 79 Torsion 7 2 6 8 108.45751 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 148.3 + Time prior to 1st pass: 148.3 + + + Total DFT energy = -31.934165978005 + One electron energy = -78.890364917372 + Coulomb energy = 35.356625290123 + Exchange-Corr. energy = -8.392477314359 + Nuclear repulsion energy = 19.992050963602 + + Numeric. integr. density = 14.999995099516 + + Total iterative time = 2.0s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-1.5D-08 hess=-1.5D-08 energy= -31.934166 mode=accept + new step= 1.00 predicted energy= -31.934166 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 21 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.01003576 -0.94344902 1.43234613 + 2 h 1.0000 -1.37289922 0.02411726 0.52610075 + 3 h 1.0000 -0.02926318 3.13434115 -1.03038286 + 4 h 1.0000 1.37311300 0.05158413 0.52581049 + 5 li 3.0000 1.94830485 -1.21739971 -0.71276136 + 6 li 3.0000 -0.01246114 1.28757908 0.09231487 + 7 li 3.0000 -1.92277262 -1.25618029 -0.71238560 + 8 h 1.0000 -0.03458062 3.40647004 -0.30493740 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9920509636 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0107535641 0.4311650915 0.0285973837 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934165978005 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.018965 -1.782860 2.706742 0.000000 -0.000006 0.000016 + 2 h -2.594403 0.045575 0.994186 -0.000004 -0.000008 -0.000002 + 3 h -0.055299 5.923046 -1.947141 0.000000 -0.000001 0.000001 + 4 h 2.594807 0.097480 0.993638 0.000005 -0.000009 -0.000003 + 5 li 3.681762 -2.300552 -1.346924 0.000001 0.000003 0.000001 + 6 li -0.023548 2.433172 0.174450 -0.000002 0.000021 -0.000010 + 7 li -3.633513 -2.373837 -1.346214 -0.000001 0.000002 0.000001 + 8 h -0.065348 6.437295 -0.576248 0.000001 -0.000000 -0.000003 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 21 -31.93416598 -3.0D-08 0.00001 0.00000 0.00067 0.00164 153.4 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91572 0.00000 + 2 Stretch 1 4 1.91569 0.00000 + 3 Stretch 1 5 2.90404 0.00000 + 4 Stretch 1 6 2.60263 0.00001 + 5 Stretch 1 7 2.90404 0.00000 + 6 Stretch 2 6 1.90665 0.00001 + 7 Stretch 2 7 1.86423 -0.00000 + 8 Stretch 3 8 0.77482 -0.00000 + 9 Stretch 4 5 1.86420 -0.00000 + 10 Stretch 4 6 1.90668 0.00001 + 11 Stretch 6 8 2.15592 -0.00000 + 12 Bend 1 2 6 85.82692 0.00000 + 13 Bend 1 2 7 100.38927 0.00000 + 14 Bend 1 4 5 100.39160 0.00000 + 15 Bend 1 4 6 85.82675 0.00000 + 16 Bend 1 5 4 40.45463 0.00000 + 17 Bend 1 6 8 159.62887 -0.00000 + 18 Bend 1 6 2 47.23281 -0.00000 + 19 Bend 1 6 4 47.23198 -0.00000 + 20 Bend 1 7 2 40.45564 0.00000 + 21 Bend 2 1 4 91.57302 0.00000 + 22 Bend 2 1 5 100.37160 -0.00000 + 23 Bend 2 1 6 46.94027 0.00000 + 24 Bend 2 1 7 39.15509 -0.00000 + 25 Bend 2 6 8 133.30494 0.00000 + 26 Bend 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Torsion 2 6 1 5 123.01570 -0.00000 + 54 Torsion 2 6 1 7 34.59689 -0.00000 + 55 Torsion 2 6 4 5 83.37159 0.00000 + 56 Torsion 2 7 1 4 -79.59826 -0.00000 + 57 Torsion 2 7 1 5 -115.12906 0.00000 + 58 Torsion 2 7 1 6 -41.07316 -0.00000 + 59 Torsion 3 8 6 4 97.92738 0.00000 + 60 Torsion 4 1 2 6 -16.16530 -0.00000 + 61 Torsion 4 1 2 7 104.56500 -0.00000 + 62 Torsion 4 1 6 8 -101.25973 -0.00000 + 63 Torsion 4 5 1 6 41.07300 0.00000 + 64 Torsion 4 5 1 7 115.12836 -0.00000 + 65 Torsion 4 6 1 5 -34.59500 0.00000 + 66 Torsion 4 6 1 7 -123.01381 0.00000 + 67 Torsion 4 6 2 7 -83.36916 -0.00000 + 68 Torsion 5 1 2 6 -54.57336 0.00000 + 69 Torsion 5 1 2 7 66.15695 0.00000 + 70 Torsion 5 1 4 6 120.73192 -0.00000 + 71 Torsion 5 1 6 8 -135.85473 0.00000 + 72 Torsion 5 4 1 6 -120.73192 0.00000 + 73 Torsion 5 4 1 7 -66.15730 -0.00000 + 74 Torsion 5 4 6 8 -108.38040 0.00000 + 75 Torsion 6 1 2 7 120.73030 -0.00000 + 76 Torsion 6 2 1 7 -120.73030 0.00000 + 77 Torsion 6 4 1 7 54.57462 -0.00000 + 78 Torsion 7 1 6 8 135.72646 -0.00000 + 79 Torsion 7 2 6 8 108.37389 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 153.6 + Time prior to 1st pass: 153.6 + + + Total DFT energy = -31.934165981362 + One electron energy = -78.891070812650 + Coulomb energy = 35.356995014664 + Exchange-Corr. energy = -8.392488621854 + Nuclear repulsion energy = 19.992398438478 + + Numeric. integr. density = 14.999995093785 + + Total iterative time = 1.9s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-4.6D-09 hess= 1.2D-09 energy= -31.934166 mode=accept + new step= 1.00 predicted energy= -31.934166 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 22 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.01003222 -0.94356380 1.43232581 + 2 h 1.0000 -1.37288265 0.02414567 0.52619745 + 3 h 1.0000 -0.02933266 3.13423922 -1.03046415 + 4 h 1.0000 1.37313032 0.05157676 0.52592474 + 5 li 3.0000 1.94812819 -1.21734594 -0.71283407 + 6 li 3.0000 -0.01241791 1.28756226 0.09251080 + 7 li 3.0000 -1.92259273 -1.25605025 -0.71249053 + 8 h 1.0000 -0.03458795 3.40649872 -0.30506503 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9923984385 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0109157510 0.4313623977 0.0285897536 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934165981362 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.018958 -1.783077 2.706703 0.000000 -0.000007 0.000013 + 2 h -2.594372 0.045629 0.994369 -0.000004 -0.000006 -0.000002 + 3 h -0.055431 5.922853 -1.947295 -0.000000 -0.000002 -0.000002 + 4 h 2.594840 0.097466 0.993854 0.000004 -0.000007 -0.000002 + 5 li 3.681428 -2.300450 -1.347061 -0.000002 0.000002 0.000002 + 6 li -0.023466 2.433140 0.174820 -0.000001 0.000017 -0.000009 + 7 li -3.633173 -2.373591 -1.346412 0.000002 0.000002 0.000002 + 8 h -0.065362 6.437349 -0.576489 0.000001 0.000002 -0.000001 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 22 -31.93416598 -3.4D-09 0.00001 0.00000 0.00018 0.00037 158.4 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91572 0.00000 + 2 Stretch 1 4 1.91570 0.00000 + 3 Stretch 1 5 2.90394 0.00000 + 4 Stretch 1 6 2.60260 0.00001 + 5 Stretch 1 7 2.90395 0.00000 + 6 Stretch 2 6 1.90661 0.00000 + 7 Stretch 2 7 1.86425 -0.00000 + 8 Stretch 3 8 0.77483 0.00000 + 9 Stretch 4 5 1.86422 -0.00000 + 10 Stretch 4 6 1.90663 0.00001 + 11 Stretch 6 8 2.15603 0.00000 + 12 Bend 1 2 6 85.82665 0.00000 + 13 Bend 1 2 7 100.38454 -0.00000 + 14 Bend 1 4 5 100.38613 -0.00000 + 15 Bend 1 4 6 85.82663 0.00000 + 16 Bend 1 5 4 40.45723 0.00000 + 17 Bend 1 6 8 159.64228 0.00000 + 18 Bend 1 6 2 47.23353 -0.00000 + 19 Bend 1 6 4 47.23285 -0.00000 + 20 Bend 1 7 2 40.45789 0.00000 + 21 Bend 2 1 4 91.57275 0.00000 + 22 Bend 2 1 5 100.36984 -0.00000 + 23 Bend 2 1 6 46.93983 0.00000 + 24 Bend 2 1 7 39.15758 -0.00000 + 25 Bend 2 6 8 133.30313 0.00000 + 26 Bend 2 6 4 92.13551 -0.00000 + 27 Bend 3 8 6 80.05125 -0.00000 + 28 Bend 4 1 5 39.15665 -0.00000 + 29 Bend 4 1 6 46.94051 0.00000 + 30 Bend 4 1 7 100.36876 -0.00000 + 31 Bend 4 6 8 133.35322 0.00000 + 32 Bend 5 1 6 72.92010 -0.00000 + 33 Bend 5 1 7 83.59379 -0.00000 + 34 Bend 5 4 6 120.95337 -0.00000 + 35 Bend 6 1 7 72.91948 -0.00000 + 36 Bend 6 2 7 120.95162 -0.00000 + 37 Torsion 1 2 6 8 -152.02699 0.00000 + 38 Torsion 1 2 6 4 16.24632 0.00000 + 39 Torsion 1 4 6 8 152.01700 -0.00000 + 40 Torsion 1 4 6 2 -16.24651 -0.00000 + 41 Torsion 1 5 4 6 -91.35528 -0.00000 + 42 Torsion 1 6 8 3 179.87588 -0.00000 + 43 Torsion 1 6 2 7 -99.61242 -0.00000 + 44 Torsion 1 6 4 5 99.61432 0.00000 + 45 Torsion 1 7 2 6 91.35399 0.00000 + 46 Torsion 2 1 4 5 -104.56357 0.00000 + 47 Torsion 2 1 4 6 16.16186 0.00000 + 48 Torsion 2 1 5 4 79.59951 0.00000 + 49 Torsion 2 1 6 8 101.12063 0.00000 + 50 Torsion 2 1 6 4 -157.61503 0.00000 + 51 Torsion 2 6 8 3 -98.29771 -0.00000 + 52 Torsion 2 6 1 4 157.61503 -0.00000 + 53 Torsion 2 6 1 5 123.01468 -0.00000 + 54 Torsion 2 6 1 7 34.60201 -0.00000 + 55 Torsion 2 6 4 5 83.36781 -0.00000 + 56 Torsion 2 7 1 4 -79.60127 -0.00000 + 57 Torsion 2 7 1 5 -115.13316 0.00000 + 58 Torsion 2 7 1 6 -41.07660 -0.00000 + 59 Torsion 3 8 6 4 97.92181 0.00000 + 60 Torsion 4 1 2 6 -16.16205 -0.00000 + 61 Torsion 4 1 2 7 104.56156 -0.00000 + 62 Torsion 4 1 6 8 -101.26435 -0.00000 + 63 Torsion 4 5 1 6 41.07605 0.00000 + 64 Torsion 4 5 1 7 115.13194 -0.00000 + 65 Torsion 4 6 1 5 -34.60034 0.00000 + 66 Torsion 4 6 1 7 -123.01302 0.00000 + 67 Torsion 4 6 2 7 -83.36610 0.00000 + 68 Torsion 5 1 2 6 -54.57333 0.00000 + 69 Torsion 5 1 2 7 66.15027 -0.00000 + 70 Torsion 5 1 4 6 120.72543 -0.00000 + 71 Torsion 5 1 6 8 -135.86469 0.00000 + 72 Torsion 5 4 1 6 -120.72543 0.00000 + 73 Torsion 5 4 1 7 -66.15112 0.00000 + 74 Torsion 5 4 6 8 -108.36868 -0.00000 + 75 Torsion 6 1 2 7 120.72361 -0.00000 + 76 Torsion 6 2 1 7 -120.72361 0.00000 + 77 Torsion 6 4 1 7 54.57431 -0.00000 + 78 Torsion 7 1 6 8 135.72264 0.00000 + 79 Torsion 7 2 6 8 108.36059 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 158.6 + Time prior to 1st pass: 158.6 + + + Total DFT energy = -31.934165984907 + One electron energy = -78.891196779861 + Coulomb energy = 35.357046835583 + Exchange-Corr. energy = -8.392492818822 + Nuclear repulsion energy = 19.992476778192 + + Numeric. integr. density = 14.999995096928 + + Total iterative time = 2.1s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-1.5D-09 hess=-2.0D-09 energy= -31.934166 mode=accept + new step= 1.00 predicted energy= -31.934166 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 23 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.01003329 -0.94357846 1.43231215 + 2 h 1.0000 -1.37288834 0.02417301 0.52621324 + 3 h 1.0000 -0.02932688 3.13420843 -1.03046335 + 4 h 1.0000 1.37313410 0.05160887 0.52593898 + 5 li 3.0000 1.94812553 -1.21732559 -0.71284038 + 6 li 3.0000 -0.01241880 1.28753849 0.09250757 + 7 li 3.0000 -1.92259112 -1.25602876 -0.71249605 + 8 h 1.0000 -0.03459095 3.40646664 -0.30506714 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9924767782 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0109124585 0.4313753552 0.0284811763 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934165984907 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.018960 -1.783105 2.706677 0.000000 -0.000007 0.000013 + 2 h -2.594383 0.045680 0.994399 -0.000003 -0.000005 -0.000001 + 3 h -0.055420 5.922795 -1.947293 -0.000000 -0.000001 -0.000001 + 4 h 2.594847 0.097527 0.993881 0.000003 -0.000006 -0.000002 + 5 li 3.681423 -2.300412 -1.347073 -0.000001 0.000002 0.000001 + 6 li -0.023468 2.433095 0.174814 -0.000001 0.000015 -0.000009 + 7 li -3.633170 -2.373550 -1.346422 0.000001 0.000001 0.000001 + 8 h -0.065367 6.437289 -0.576493 0.000001 0.000001 -0.000002 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 23 -31.93416598 -3.5D-09 0.00001 0.00000 0.00003 0.00006 163.9 + ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91573 0.00000 + 2 Stretch 1 4 1.91571 0.00000 + 3 Stretch 1 5 2.90393 0.00000 + 4 Stretch 1 6 2.60259 0.00001 + 5 Stretch 1 7 2.90394 0.00000 + 6 Stretch 2 6 1.90659 0.00000 + 7 Stretch 2 7 1.86427 -0.00000 + 8 Stretch 3 8 0.77482 -0.00000 + 9 Stretch 4 5 1.86424 -0.00000 + 10 Stretch 4 6 1.90660 0.00000 + 11 Stretch 6 8 2.15602 0.00000 + 12 Bend 1 2 6 85.82649 0.00000 + 13 Bend 1 2 7 100.38303 -0.00000 + 14 Bend 1 4 5 100.38441 -0.00000 + 15 Bend 1 4 6 85.82653 0.00000 + 16 Bend 1 5 4 40.45802 0.00000 + 17 Bend 1 6 8 159.64238 0.00000 + 18 Bend 1 6 2 47.23422 -0.00000 + 19 Bend 1 6 4 47.23358 -0.00000 + 20 Bend 1 7 2 40.45861 0.00000 + 21 Bend 2 1 4 91.57238 -0.00000 + 22 Bend 2 1 5 100.37039 -0.00000 + 23 Bend 2 1 6 46.93928 -0.00000 + 24 Bend 2 1 7 39.15837 -0.00000 + 25 Bend 2 6 8 133.30188 0.00000 + 26 Bend 2 6 4 92.13764 -0.00000 + 27 Bend 3 8 6 80.05126 -0.00000 + 28 Bend 4 1 5 39.15758 -0.00000 + 29 Bend 4 1 6 46.93989 -0.00000 + 30 Bend 4 1 7 100.36925 -0.00000 + 31 Bend 4 6 8 133.35197 0.00000 + 32 Bend 5 1 6 72.91959 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-41.07723 -0.00000 + 59 Torsion 3 8 6 4 97.92225 0.00000 + 60 Torsion 4 1 2 6 -16.15926 -0.00000 + 61 Torsion 4 1 2 7 104.56258 -0.00000 + 62 Torsion 4 1 6 8 -101.26252 -0.00000 + 63 Torsion 4 5 1 6 41.07655 0.00000 + 64 Torsion 4 5 1 7 115.13177 -0.00000 + 65 Torsion 4 6 1 5 -34.60193 0.00000 + 66 Torsion 4 6 1 7 -123.01522 0.00000 + 67 Torsion 4 6 2 7 -83.36661 0.00000 + 68 Torsion 5 1 2 6 -54.57131 0.00000 + 69 Torsion 5 1 2 7 66.15054 -0.00000 + 70 Torsion 5 1 4 6 120.72375 -0.00000 + 71 Torsion 5 1 6 8 -135.86445 0.00000 + 72 Torsion 5 4 1 6 -120.72375 0.00000 + 73 Torsion 5 4 1 7 -66.15157 0.00000 + 74 Torsion 5 4 6 8 -108.37021 -0.00000 + 75 Torsion 6 1 2 7 120.72185 -0.00000 + 76 Torsion 6 2 1 7 -120.72185 0.00000 + 77 Torsion 6 4 1 7 54.57218 -0.00000 + 78 Torsion 7 1 6 8 135.72227 0.00000 + 79 Torsion 7 2 6 8 108.36191 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 164.1 + Time prior to 1st pass: 164.1 + + + Total DFT energy = -31.934165986730 + One electron energy = -78.891419062634 + Coulomb energy = 35.357155113400 + Exchange-Corr. energy = -8.392494207186 + Nuclear repulsion energy = 19.992592169690 + + Numeric. integr. density = 14.999995100348 + + Total iterative time = 1.9s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-1.5D-09 hess=-3.1D-10 energy= -31.934166 mode=accept + new step= 1.00 predicted energy= -31.934166 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 24 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.01002872 -0.94364528 1.43228806 + 2 h 1.0000 -1.37287832 0.02419138 0.52626939 + 3 h 1.0000 -0.02938447 3.13410660 -1.03051294 + 4 h 1.0000 1.37315345 0.05159344 0.52601201 + 5 li 3.0000 1.94806899 -1.21728507 -0.71288823 + 6 li 3.0000 -0.01238270 1.28755467 0.09266419 + 7 li 3.0000 -1.92253167 -1.25593003 -0.71256835 + 8 h 1.0000 -0.03459717 3.40647693 -0.30515910 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9925921697 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0110426135 0.4317101786 0.0285279808 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934165986730 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.018952 -1.783231 2.706632 0.000000 -0.000007 0.000012 + 2 h -2.594364 0.045715 0.994505 -0.000003 -0.000004 -0.000001 + 3 h -0.055529 5.922603 -1.947387 -0.000000 -0.000001 -0.000000 + 4 h 2.594884 0.097497 0.994019 0.000003 -0.000004 -0.000001 + 5 li 3.681317 -2.300335 -1.347163 -0.000001 0.000001 0.000001 + 6 li -0.023400 2.433126 0.175110 -0.000001 0.000013 -0.000009 + 7 li -3.633058 -2.373364 -1.346559 0.000002 0.000001 0.000001 + 8 h -0.065379 6.437308 -0.576667 0.000001 0.000001 -0.000003 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 24 -31.93416599 -1.8D-09 0.00001 0.00000 0.00012 0.00030 168.6 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91573 0.00000 + 2 Stretch 1 4 1.91571 0.00000 + 3 Stretch 1 5 2.90390 0.00000 + 4 Stretch 1 6 2.60257 0.00001 + 5 Stretch 1 7 2.90391 0.00000 + 6 Stretch 2 6 1.90658 0.00000 + 7 Stretch 2 7 1.86428 -0.00000 + 8 Stretch 3 8 0.77482 -0.00000 + 9 Stretch 4 5 1.86426 -0.00000 + 10 Stretch 4 6 1.90659 0.00000 + 11 Stretch 6 8 2.15606 0.00000 + 12 Bend 1 2 6 85.82589 0.00000 + 13 Bend 1 2 7 100.38149 -0.00000 + 14 Bend 1 4 5 100.38252 -0.00000 + 15 Bend 1 4 6 85.82598 0.00000 + 16 Bend 1 5 4 40.45871 0.00000 + 17 Bend 1 6 8 159.65325 0.00000 + 18 Bend 1 6 2 47.23453 -0.00000 + 19 Bend 1 6 4 47.23399 -0.00000 + 20 Bend 1 7 2 40.45913 0.00000 + 21 Bend 2 1 4 91.57300 -0.00000 + 22 Bend 2 1 5 100.37021 -0.00000 + 23 Bend 2 1 6 46.93958 -0.00000 + 24 Bend 2 1 7 39.15939 -0.00000 + 25 Bend 2 6 8 133.30099 0.00000 + 26 Bend 2 6 4 92.13854 -0.00000 + 27 Bend 3 8 6 80.04895 -0.00000 + 28 Bend 4 1 5 39.15877 -0.00000 + 29 Bend 4 1 6 46.94002 -0.00000 + 30 Bend 4 1 7 100.36909 -0.00000 + 31 Bend 4 6 8 133.35494 0.00000 + 32 Bend 5 1 6 72.91975 -0.00000 + 33 Bend 5 1 7 83.59189 -0.00000 + 34 Bend 5 4 6 120.94988 -0.00000 + 35 Bend 6 1 7 72.91907 -0.00000 + 36 Bend 6 2 7 120.94810 -0.00000 + 37 Torsion 1 2 6 8 -152.04291 0.00000 + 38 Torsion 1 2 6 4 16.24331 0.00000 + 39 Torsion 1 4 6 8 152.03221 -0.00000 + 40 Torsion 1 4 6 2 -16.24346 -0.00000 + 41 Torsion 1 5 4 6 -91.35164 -0.00000 + 42 Torsion 1 6 8 3 179.88509 0.00000 + 43 Torsion 1 6 2 7 -99.60832 -0.00000 + 44 Torsion 1 6 4 5 99.60963 0.00000 + 45 Torsion 1 7 2 6 91.35056 0.00000 + 46 Torsion 2 1 4 5 -104.56322 0.00000 + 47 Torsion 2 1 4 6 16.15846 0.00000 + 48 Torsion 2 1 5 4 79.60033 0.00000 + 49 Torsion 2 1 6 8 101.11243 0.00000 + 50 Torsion 2 1 6 4 -157.61976 0.00000 + 51 Torsion 2 6 8 3 -98.28492 -0.00000 + 52 Torsion 2 6 1 4 157.61976 -0.00000 + 53 Torsion 2 6 1 5 123.01601 -0.00000 + 54 Torsion 2 6 1 7 34.60518 -0.00000 + 55 Torsion 2 6 4 5 83.36617 -0.00000 + 56 Torsion 2 7 1 4 -79.60201 -0.00000 + 57 Torsion 2 7 1 5 -115.13520 0.00000 + 58 Torsion 2 7 1 6 -41.07847 -0.00000 + 59 Torsion 3 8 6 4 97.91695 0.00000 + 60 Torsion 4 1 2 6 -16.15858 -0.00000 + 61 Torsion 4 1 2 7 104.56124 -0.00000 + 62 Torsion 4 1 6 8 -101.26781 -0.00000 + 63 Torsion 4 5 1 6 41.07769 0.00000 + 64 Torsion 4 5 1 7 115.13371 -0.00000 + 65 Torsion 4 6 1 5 -34.60375 0.00000 + 66 Torsion 4 6 1 7 -123.01458 0.00000 + 67 Torsion 4 6 2 7 -83.36501 0.00000 + 68 Torsion 5 1 2 6 -54.57206 0.00000 + 69 Torsion 5 1 2 7 66.14777 -0.00000 + 70 Torsion 5 1 4 6 120.72168 -0.00000 + 71 Torsion 5 1 6 8 -135.87156 0.00000 + 72 Torsion 5 4 1 6 -120.72168 0.00000 + 73 Torsion 5 4 1 7 -66.14890 0.00000 + 74 Torsion 5 4 6 8 -108.35816 -0.00000 + 75 Torsion 6 1 2 7 120.71983 -0.00000 + 76 Torsion 6 2 1 7 -120.71983 0.00000 + 77 Torsion 6 4 1 7 54.57279 -0.00000 + 78 Torsion 7 1 6 8 135.71761 0.00000 + 79 Torsion 7 2 6 8 108.34877 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 168.8 + Time prior to 1st pass: 168.8 + + + Total DFT energy = -31.934165987183 + One electron energy = -78.891518871580 + Coulomb energy = 35.357211234853 + Exchange-Corr. energy = -8.392497557147 + Nuclear repulsion energy = 19.992639206690 + + Numeric. integr. density = 14.999995103339 + + Total iterative time = 1.8s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-9.0D-10 hess= 4.5D-10 energy= -31.934166 mode=accept + new step= 1.00 predicted energy= -31.934166 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 25 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.01002712 -0.94366353 1.43227008 + 2 h 1.0000 -1.37287116 0.02419863 0.52628747 + 3 h 1.0000 -0.02940503 3.13406769 -1.03053130 + 4 h 1.0000 1.37315878 0.05158721 0.52603786 + 5 li 3.0000 1.94805892 -1.21727208 -0.71290320 + 6 li 3.0000 -0.01236826 1.28755989 0.09272860 + 7 li 3.0000 -1.92252133 -1.25589393 -0.71259224 + 8 h 1.0000 -0.03460220 3.40647876 -0.30519225 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9926392067 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0110921630 0.4318464758 0.0285565886 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934165987183 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.018949 -1.783266 2.706598 0.000000 -0.000006 0.000011 + 2 h -2.594350 0.045729 0.994539 -0.000003 -0.000004 -0.000001 + 3 h -0.055567 5.922529 -1.947422 -0.000000 -0.000002 -0.000001 + 4 h 2.594894 0.097486 0.994067 0.000003 -0.000004 -0.000001 + 5 li 3.681298 -2.300311 -1.347192 -0.000002 0.000001 0.000001 + 6 li -0.023373 2.433135 0.175232 -0.000001 0.000012 -0.000008 + 7 li -3.633039 -2.373295 -1.346604 0.000002 0.000001 0.000001 + 8 h -0.065389 6.437311 -0.576730 0.000001 0.000001 -0.000002 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 25 -31.93416599 -4.5D-10 0.00001 0.00000 0.00004 0.00012 173.5 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91572 0.00000 + 2 Stretch 1 4 1.91570 0.00000 + 3 Stretch 1 5 2.90389 0.00000 + 4 Stretch 1 6 2.60254 0.00001 + 5 Stretch 1 7 2.90391 0.00000 + 6 Stretch 2 6 1.90657 0.00000 + 7 Stretch 2 7 1.86429 -0.00000 + 8 Stretch 3 8 0.77482 -0.00000 + 9 Stretch 4 5 1.86427 -0.00000 + 10 Stretch 4 6 1.90659 0.00000 + 11 Stretch 6 8 2.15607 0.00000 + 12 Bend 1 2 6 85.82546 0.00000 + 13 Bend 1 2 7 100.38117 -0.00000 + 14 Bend 1 4 5 100.38203 -0.00000 + 15 Bend 1 4 6 85.82555 0.00000 + 16 Bend 1 5 4 40.45873 0.00000 + 17 Bend 1 6 8 159.65763 0.00000 + 18 Bend 1 6 2 47.23469 -0.00000 + 19 Bend 1 6 4 47.23419 -0.00000 + 20 Bend 1 7 2 40.45907 0.00000 + 21 Bend 2 1 4 91.57354 -0.00000 + 22 Bend 2 1 5 100.37060 -0.00000 + 23 Bend 2 1 6 46.93986 -0.00000 + 24 Bend 2 1 7 39.15976 -0.00000 + 25 Bend 2 6 8 133.30058 0.00000 + 26 Bend 2 6 4 92.13891 -0.00000 + 27 Bend 3 8 6 80.04832 -0.00000 + 28 Bend 4 1 5 39.15925 -0.00000 + 29 Bend 4 1 6 46.94026 -0.00000 + 30 Bend 4 1 7 100.36955 -0.00000 + 31 Bend 4 6 8 133.35621 0.00000 + 32 Bend 5 1 6 72.92021 -0.00000 + 33 Bend 5 1 7 83.59170 -0.00000 + 34 Bend 5 4 6 120.94975 -0.00000 + 35 Bend 6 1 7 72.91955 -0.00000 + 36 Bend 6 2 7 120.94809 -0.00000 + 37 Torsion 1 2 6 8 -152.04911 0.00000 + 38 Torsion 1 2 6 4 16.24325 0.00000 + 39 Torsion 1 4 6 8 152.03810 -0.00000 + 40 Torsion 1 4 6 2 -16.24338 -0.00000 + 41 Torsion 1 5 4 6 -91.35081 -0.00000 + 42 Torsion 1 6 8 3 179.88883 0.00000 + 43 Torsion 1 6 2 7 -99.60769 -0.00000 + 44 Torsion 1 6 4 5 99.60879 0.00000 + 45 Torsion 1 7 2 6 91.34985 0.00000 + 46 Torsion 2 1 4 5 -104.56304 0.00000 + 47 Torsion 2 1 4 6 16.15842 0.00000 + 48 Torsion 2 1 5 4 79.60089 0.00000 + 49 Torsion 2 1 6 8 101.10986 0.00000 + 50 Torsion 2 1 6 4 -157.61994 0.00000 + 51 Torsion 2 6 8 3 -98.27928 -0.00000 + 52 Torsion 2 6 1 4 157.61994 -0.00000 + 53 Torsion 2 6 1 5 123.01578 -0.00000 + 54 Torsion 2 6 1 7 34.60544 -0.00000 + 55 Torsion 2 6 4 5 83.36541 -0.00000 + 56 Torsion 2 7 1 4 -79.60245 -0.00000 + 57 Torsion 2 7 1 5 -115.13588 0.00000 + 58 Torsion 2 7 1 6 -41.07862 -0.00000 + 59 Torsion 3 8 6 4 97.91433 0.00000 + 60 Torsion 4 1 2 6 -16.15853 -0.00000 + 61 Torsion 4 1 2 7 104.56120 -0.00000 + 62 Torsion 4 1 6 8 -101.27020 -0.00000 + 63 Torsion 4 5 1 6 41.07788 0.00000 + 64 Torsion 4 5 1 7 115.13443 -0.00000 + 65 Torsion 4 6 1 5 -34.60415 0.00000 + 66 Torsion 4 6 1 7 -123.01450 0.00000 + 67 Torsion 4 6 2 7 -83.36444 0.00000 + 68 Torsion 5 1 2 6 -54.57257 0.00000 + 69 Torsion 5 1 2 7 66.14716 -0.00000 + 70 Torsion 5 1 4 6 120.72146 -0.00000 + 71 Torsion 5 1 6 8 -135.87435 0.00000 + 72 Torsion 5 4 1 6 -120.72146 0.00000 + 73 Torsion 5 4 1 7 -66.14827 0.00000 + 74 Torsion 5 4 6 8 -108.35311 -0.00000 + 75 Torsion 6 1 2 7 120.71973 -0.00000 + 76 Torsion 6 2 1 7 -120.71973 0.00000 + 77 Torsion 6 4 1 7 54.57319 -0.00000 + 78 Torsion 7 1 6 8 135.71530 0.00000 + 79 Torsion 7 2 6 8 108.34320 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 173.7 + Time prior to 1st pass: 173.7 + + + Total DFT energy = -31.934165988262 + One electron energy = -78.891552932923 + Coulomb energy = 35.357219441315 + Exchange-Corr. energy = -8.392497196020 + Nuclear repulsion energy = 19.992664699366 + + Numeric. integr. density = 14.999995107750 + + Total iterative time = 1.9s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-8.1D-10 hess=-2.6D-10 energy= -31.934166 mode=accept + new step= 1.00 predicted energy= -31.934166 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 26 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.01002691 -0.94366842 1.43225550 + 2 h 1.0000 -1.37286946 0.02420936 0.52629308 + 3 h 1.0000 -0.02940706 3.13404608 -1.03053445 + 4 h 1.0000 1.37316029 0.05159532 0.52604548 + 5 li 3.0000 1.94807292 -1.21726078 -0.71290509 + 6 li 3.0000 -0.01236479 1.28755446 0.09274502 + 7 li 3.0000 -1.92253586 -1.25587660 -0.71259553 + 8 h 1.0000 -0.03460612 3.40646322 -0.30519899 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9926646994 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0111025293 0.4319156662 0.0285439894 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934165988262 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.018948 -1.783275 2.706570 0.000000 -0.000005 0.000011 + 2 h -2.594347 0.045749 0.994550 -0.000003 -0.000004 -0.000000 + 3 h -0.055571 5.922488 -1.947428 -0.000000 -0.000001 -0.000000 + 4 h 2.594897 0.097501 0.994082 0.000003 -0.000004 -0.000001 + 5 li 3.681324 -2.300289 -1.347195 -0.000001 0.000001 0.000001 + 6 li -0.023366 2.433125 0.175263 -0.000001 0.000011 -0.000008 + 7 li -3.633066 -2.373263 -1.346610 0.000001 0.000001 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000001 0.000001 -0.000003 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 26 -31.93416599 -1.1D-09 0.00001 0.00000 0.00002 0.00004 178.6 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91571 0.00000 + 2 Stretch 1 4 1.91570 0.00000 + 3 Stretch 1 5 2.90389 0.00000 + 4 Stretch 1 6 2.60253 0.00001 + 5 Stretch 1 7 2.90390 0.00000 + 6 Stretch 2 6 1.90656 0.00000 + 7 Stretch 2 7 1.86430 -0.00000 + 8 Stretch 3 8 0.77482 -0.00000 + 9 Stretch 4 5 1.86427 -0.00000 + 10 Stretch 4 6 1.90657 0.00000 + 11 Stretch 6 8 2.15607 0.00000 + 12 Bend 1 2 6 85.82520 0.00000 + 13 Bend 1 2 7 100.38100 -0.00000 + 14 Bend 1 4 5 100.38176 -0.00000 + 15 Bend 1 4 6 85.82529 0.00000 + 16 Bend 1 5 4 40.45873 0.00000 + 17 Bend 1 6 8 159.65886 0.00000 + 18 Bend 1 6 2 47.23496 -0.00000 + 19 Bend 1 6 4 47.23447 -0.00000 + 20 Bend 1 7 2 40.45904 0.00000 + 21 Bend 2 1 4 91.57370 -0.00000 + 22 Bend 2 1 5 100.37124 -0.00000 + 23 Bend 2 1 6 46.93984 -0.00000 + 24 Bend 2 1 7 39.15996 -0.00000 + 25 Bend 2 6 8 133.30008 0.00000 + 26 Bend 2 6 4 92.13965 -0.00000 + 27 Bend 3 8 6 80.04846 -0.00000 + 28 Bend 4 1 5 39.15951 -0.00000 + 29 Bend 4 1 6 46.94024 -0.00000 + 30 Bend 4 1 7 100.37022 -0.00000 + 31 Bend 4 6 8 133.35623 0.00000 + 32 Bend 5 1 6 72.92041 -0.00000 + 33 Bend 5 1 7 83.59250 -0.00000 + 34 Bend 5 4 6 120.94986 -0.00000 + 35 Bend 6 1 7 72.91974 -0.00000 + 36 Bend 6 2 7 120.94825 -0.00000 + 37 Torsion 1 2 6 8 -152.05100 0.00000 + 38 Torsion 1 2 6 4 16.24263 0.00000 + 39 Torsion 1 4 6 8 152.03989 -0.00000 + 40 Torsion 1 4 6 2 -16.24276 -0.00000 + 41 Torsion 1 5 4 6 -91.35036 -0.00000 + 42 Torsion 1 6 8 3 179.88950 -0.00000 + 43 Torsion 1 6 2 7 -99.60734 -0.00000 + 44 Torsion 1 6 4 5 99.60833 0.00000 + 45 Torsion 1 7 2 6 91.34948 0.00000 + 46 Torsion 2 1 4 5 -104.56379 0.00000 + 47 Torsion 2 1 4 6 16.15772 0.00000 + 48 Torsion 2 1 5 4 79.60044 0.00000 + 49 Torsion 2 1 6 8 101.10858 0.00000 + 50 Torsion 2 1 6 4 -157.62092 0.00000 + 51 Torsion 2 6 8 3 -98.27843 -0.00000 + 52 Torsion 2 6 1 4 157.62092 -0.00000 + 53 Torsion 2 6 1 5 123.01662 -0.00000 + 54 Torsion 2 6 1 7 34.60552 -0.00000 + 55 Torsion 2 6 4 5 83.36556 0.00000 + 56 Torsion 2 7 1 4 -79.60193 -0.00000 + 57 Torsion 2 7 1 5 -115.13573 0.00000 + 58 Torsion 2 7 1 6 -41.07849 -0.00000 + 59 Torsion 3 8 6 4 97.91340 0.00000 + 60 Torsion 4 1 2 6 -16.15783 -0.00000 + 61 Torsion 4 1 2 7 104.56202 -0.00000 + 62 Torsion 4 1 6 8 -101.27049 -0.00000 + 63 Torsion 4 5 1 6 41.07777 0.00000 + 64 Torsion 4 5 1 7 115.13429 -0.00000 + 65 Torsion 4 6 1 5 -34.60431 0.00000 + 66 Torsion 4 6 1 7 -123.01541 0.00000 + 67 Torsion 4 6 2 7 -83.36471 -0.00000 + 68 Torsion 5 1 2 6 -54.57206 0.00000 + 69 Torsion 5 1 2 7 66.14779 -0.00000 + 70 Torsion 5 1 4 6 120.72152 -0.00000 + 71 Torsion 5 1 6 8 -135.87480 0.00000 + 72 Torsion 5 4 1 6 -120.72152 0.00000 + 73 Torsion 5 4 1 7 -66.14890 0.00000 + 74 Torsion 5 4 6 8 -108.35178 -0.00000 + 75 Torsion 6 1 2 7 120.71985 -0.00000 + 76 Torsion 6 2 1 7 -120.71985 0.00000 + 77 Torsion 6 4 1 7 54.57261 -0.00000 + 78 Torsion 7 1 6 8 135.71410 0.00000 + 79 Torsion 7 2 6 8 108.34166 0.00000 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 26 -31.93416599 -1.1D-09 0.00001 0.00000 0.00002 0.00004 178.6 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91571 0.00000 + 2 Stretch 1 4 1.91570 0.00000 + 3 Stretch 1 5 2.90389 0.00000 + 4 Stretch 1 6 2.60253 0.00001 + 5 Stretch 1 7 2.90390 0.00000 + 6 Stretch 2 6 1.90656 0.00000 + 7 Stretch 2 7 1.86430 -0.00000 + 8 Stretch 3 8 0.77482 -0.00000 + 9 Stretch 4 5 1.86427 -0.00000 + 10 Stretch 4 6 1.90657 0.00000 + 11 Stretch 6 8 2.15607 0.00000 + 12 Bend 1 2 6 85.82520 0.00000 + 13 Bend 1 2 7 100.38100 -0.00000 + 14 Bend 1 4 5 100.38176 -0.00000 + 15 Bend 1 4 6 85.82529 0.00000 + 16 Bend 1 5 4 40.45873 0.00000 + 17 Bend 1 6 8 159.65886 0.00000 + 18 Bend 1 6 2 47.23496 -0.00000 + 19 Bend 1 6 4 47.23447 -0.00000 + 20 Bend 1 7 2 40.45904 0.00000 + 21 Bend 2 1 4 91.57370 -0.00000 + 22 Bend 2 1 5 100.37124 -0.00000 + 23 Bend 2 1 6 46.93984 -0.00000 + 24 Bend 2 1 7 39.15996 -0.00000 + 25 Bend 2 6 8 133.30008 0.00000 + 26 Bend 2 6 4 92.13965 -0.00000 + 27 Bend 3 8 6 80.04846 -0.00000 + 28 Bend 4 1 5 39.15951 -0.00000 + 29 Bend 4 1 6 46.94024 -0.00000 + 30 Bend 4 1 7 100.37022 -0.00000 + 31 Bend 4 6 8 133.35623 0.00000 + 32 Bend 5 1 6 72.92041 -0.00000 + 33 Bend 5 1 7 83.59250 -0.00000 + 34 Bend 5 4 6 120.94986 -0.00000 + 35 Bend 6 1 7 72.91974 -0.00000 + 36 Bend 6 2 7 120.94825 -0.00000 + 37 Torsion 1 2 6 8 -152.05100 0.00000 + 38 Torsion 1 2 6 4 16.24263 0.00000 + 39 Torsion 1 4 6 8 152.03989 -0.00000 + 40 Torsion 1 4 6 2 -16.24276 -0.00000 + 41 Torsion 1 5 4 6 -91.35036 -0.00000 + 42 Torsion 1 6 8 3 179.88950 -0.00000 + 43 Torsion 1 6 2 7 -99.60734 -0.00000 + 44 Torsion 1 6 4 5 99.60833 0.00000 + 45 Torsion 1 7 2 6 91.34948 0.00000 + 46 Torsion 2 1 4 5 -104.56379 0.00000 + 47 Torsion 2 1 4 6 16.15772 0.00000 + 48 Torsion 2 1 5 4 79.60044 0.00000 + 49 Torsion 2 1 6 8 101.10858 0.00000 + 50 Torsion 2 1 6 4 -157.62092 0.00000 + 51 Torsion 2 6 8 3 -98.27843 -0.00000 + 52 Torsion 2 6 1 4 157.62092 -0.00000 + 53 Torsion 2 6 1 5 123.01662 -0.00000 + 54 Torsion 2 6 1 7 34.60552 -0.00000 + 55 Torsion 2 6 4 5 83.36556 0.00000 + 56 Torsion 2 7 1 4 -79.60193 -0.00000 + 57 Torsion 2 7 1 5 -115.13573 0.00000 + 58 Torsion 2 7 1 6 -41.07849 -0.00000 + 59 Torsion 3 8 6 4 97.91340 0.00000 + 60 Torsion 4 1 2 6 -16.15783 -0.00000 + 61 Torsion 4 1 2 7 104.56202 -0.00000 + 62 Torsion 4 1 6 8 -101.27049 -0.00000 + 63 Torsion 4 5 1 6 41.07777 0.00000 + 64 Torsion 4 5 1 7 115.13429 -0.00000 + 65 Torsion 4 6 1 5 -34.60431 0.00000 + 66 Torsion 4 6 1 7 -123.01541 0.00000 + 67 Torsion 4 6 2 7 -83.36471 -0.00000 + 68 Torsion 5 1 2 6 -54.57206 0.00000 + 69 Torsion 5 1 2 7 66.14779 -0.00000 + 70 Torsion 5 1 4 6 120.72152 -0.00000 + 71 Torsion 5 1 6 8 -135.87480 0.00000 + 72 Torsion 5 4 1 6 -120.72152 0.00000 + 73 Torsion 5 4 1 7 -66.14890 0.00000 + 74 Torsion 5 4 6 8 -108.35178 -0.00000 + 75 Torsion 6 1 2 7 120.71985 -0.00000 + 76 Torsion 6 2 1 7 -120.71985 0.00000 + 77 Torsion 6 4 1 7 54.57261 -0.00000 + 78 Torsion 7 1 6 8 135.71410 0.00000 + 79 Torsion 7 2 6 8 108.34166 0.00000 + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.01002691 -0.94366842 1.43225550 + 2 h 1.0000 -1.37286946 0.02420936 0.52629308 + 3 h 1.0000 -0.02940706 3.13404608 -1.03053445 + 4 h 1.0000 1.37316029 0.05159532 0.52604548 + 5 li 3.0000 1.94807292 -1.21726078 -0.71290509 + 6 li 3.0000 -0.01236479 1.28755446 0.09274502 + 7 li 3.0000 -1.92253586 -1.25587660 -0.71259553 + 8 h 1.0000 -0.03460612 3.40646322 -0.30519899 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9926646994 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0111025293 0.4319156662 0.0285439894 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Change + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91571 -0.01306 + 2 Stretch 1 4 1.91570 -0.01237 + 3 Stretch 1 5 2.90389 0.02698 + 4 Stretch 1 6 2.60253 0.00694 + 5 Stretch 1 7 2.90390 0.02324 + 6 Stretch 2 6 1.90656 -0.01412 + 7 Stretch 2 7 1.86430 -0.02020 + 8 Stretch 3 8 0.77482 0.01433 + 9 Stretch 4 5 1.86427 -0.02064 + 10 Stretch 4 6 1.90657 -0.01263 + 11 Stretch 6 8 2.15607 -0.05188 + 12 Bend 1 2 6 85.82520 1.03012 + 13 Bend 1 2 7 100.38100 2.26151 + 14 Bend 1 4 5 100.38176 2.42370 + 15 Bend 1 4 6 85.82529 0.97080 + 16 Bend 1 5 4 40.45873 -1.12639 + 17 Bend 1 6 8 159.65886 0.49149 + 18 Bend 1 6 2 47.23496 -0.49944 + 19 Bend 1 6 4 47.23447 -0.48278 + 20 Bend 1 7 2 40.45904 -1.05827 + 21 Bend 2 1 4 91.57370 -1.16641 + 22 Bend 2 1 5 100.37124 -0.33136 + 23 Bend 2 1 6 46.93984 -0.53068 + 24 Bend 2 1 7 39.15996 -1.20324 + 25 Bend 2 6 8 133.30008 0.47112 + 26 Bend 2 6 4 92.13965 -1.13274 + 27 Bend 3 8 6 80.04846 -1.83896 + 28 Bend 4 1 5 39.15951 -1.29730 + 29 Bend 4 1 6 46.94024 -0.48802 + 30 Bend 4 1 7 100.37022 -0.33116 + 31 Bend 4 6 8 133.35623 0.86081 + 32 Bend 5 1 6 72.92041 -0.62343 + 33 Bend 5 1 7 83.59250 1.86489 + 34 Bend 5 4 6 120.94986 1.59453 + 35 Bend 6 1 7 72.91974 -0.59264 + 36 Bend 6 2 7 120.94825 1.57376 + 37 Torsion 1 2 6 8 -152.05100 -0.45318 + 38 Torsion 1 2 6 4 16.24263 0.51915 + 39 Torsion 1 4 6 8 152.03989 0.37750 + 40 Torsion 1 4 6 2 -16.24276 -0.51489 + 41 Torsion 1 5 4 6 -91.35036 -2.79848 + 42 Torsion 1 6 8 3 179.88950 1.07283 + 43 Torsion 1 6 2 7 -99.60734 -3.20720 + 44 Torsion 1 6 4 5 99.60833 3.35987 + 45 Torsion 1 7 2 6 91.34948 2.77346 + 46 Torsion 2 1 4 5 -104.56379 -1.24259 + 47 Torsion 2 1 4 6 16.15772 0.50538 + 48 Torsion 2 1 5 4 79.60044 -1.96680 + 49 Torsion 2 1 6 8 101.10858 -0.11236 + 50 Torsion 2 1 6 4 -157.62092 0.92875 + 51 Torsion 2 6 8 3 -98.27843 1.10479 + 52 Torsion 2 6 1 4 157.62092 -0.92875 + 53 Torsion 2 6 1 5 123.01662 0.75963 + 54 Torsion 2 6 1 7 34.60552 -1.60984 + 55 Torsion 2 6 4 5 83.36556 2.84498 + 56 Torsion 2 7 1 4 -79.60193 1.93258 + 57 Torsion 2 7 1 5 -115.13573 2.30479 + 58 Torsion 2 7 1 6 -41.07849 1.16539 + 59 Torsion 3 8 6 4 97.91340 0.00787 + 60 Torsion 4 1 2 6 -16.15783 -0.51636 + 61 Torsion 4 1 2 7 104.56202 1.22128 + 62 Torsion 4 1 6 8 -101.27049 -1.04111 + 63 Torsion 4 5 1 6 41.07777 -1.12682 + 64 Torsion 4 5 1 7 115.13429 -2.23178 + 65 Torsion 4 6 1 5 -34.60431 1.68838 + 66 Torsion 4 6 1 7 -123.01541 -0.68109 + 67 Torsion 4 6 2 7 -83.36471 -2.68805 + 68 Torsion 5 1 2 6 -54.57206 1.05495 + 69 Torsion 5 1 2 7 66.14779 2.79258 + 70 Torsion 5 1 4 6 120.72152 1.74797 + 71 Torsion 5 1 6 8 -135.87480 0.64727 + 72 Torsion 5 4 1 6 -120.72152 -1.74797 + 73 Torsion 5 4 1 7 -66.14890 -2.71711 + 74 Torsion 5 4 6 8 -108.35178 3.73737 + 75 Torsion 6 1 2 7 120.71985 1.73764 + 76 Torsion 6 2 1 7 -120.71985 -1.73764 + 77 Torsion 6 4 1 7 54.57261 -0.96913 + 78 Torsion 7 1 6 8 135.71410 -1.72220 + 79 Torsion 7 2 6 8 108.34166 -3.66038 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 6 li | 1 li | 4.91806 | 2.60253 + ------------------------------------------------------------------------------ + number of included internuclear distances: 1 + ============================================================================== + + + + + Task times cpu: 178.5s wall: 178.5s + + + NWChem Input Module + ------------------- + + + + + NWChem Nuclear Hessian and Frequency Analysis + --------------------------------------------- + + MetaGGA xc detected + + + NWChem Finite-difference Hessian + -------------------------------- + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 178.8 + Time prior to 1st pass: 178.8 + + + Total DFT energy = -31.934165988391 + One electron energy = -78.891547255198 + Coulomb energy = 35.357211965064 + Exchange-Corr. energy = -8.392495397624 + Nuclear repulsion energy = 19.992664699366 + + Numeric. integr. density = 14.999995107906 + + Total iterative time = 2.0s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + + Saving state for dft with suffix hess + ./metagga_dat.movecs + + + initial hessian + + zero matrix + + + atom: 1 xyz: 1(+) wall time: 180.8 date: Fri Apr 8 13:03:05 2022 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 181.0 + Time prior to 1st pass: 181.0 + + + Total DFT energy = -31.934164889487 + One electron energy = -78.891438298608 + Coulomb energy = 35.357157980662 + Exchange-Corr. energy = -8.392493665317 + Nuclear repulsion energy = 19.992609093776 + + Numeric. integr. density = 14.999995106290 + + Total iterative time = 3.8s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.028948 -1.783275 2.706570 0.000221 -0.000004 0.000011 + 2 h -2.594347 0.045749 0.994550 0.000000 0.000000 0.000000 + 3 h -0.055571 5.922488 -1.947428 0.000000 0.000000 0.000000 + 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 + 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 + 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + + atom: 1 xyz: 1(-) wall time: 187.6 date: Fri Apr 8 13:03:12 2022 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 187.8 + Time prior to 1st pass: 187.8 + + + Total DFT energy = -31.934164899114 + One electron energy = -78.891653351531 + Coulomb energy = 35.357263916788 + Exchange-Corr. energy = -8.392497826318 + Nuclear repulsion energy = 19.992722361947 + + Numeric. integr. density = 14.999995100886 + + Total iterative time = 3.8s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.008948 -1.783275 2.706570 -0.000220 -0.000004 0.000009 + 2 h -2.594347 0.045749 0.994550 0.000000 0.000000 0.000000 + 3 h -0.055571 5.922488 -1.947428 0.000000 0.000000 0.000000 + 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 + 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 + 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + + atom: 1 xyz: 2(+) wall time: 194.5 date: Fri Apr 8 13:03:19 2022 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 194.6 + Time prior to 1st pass: 194.6 + + + Total DFT energy = -31.934165055834 + One electron energy = -78.902178833879 + Coulomb energy = 35.362445881718 + Exchange-Corr. energy = -8.392700640907 + Nuclear repulsion energy = 19.998268537234 + + Numeric. integr. density = 14.999994838305 + + Total iterative time = 3.7s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.018948 -1.773275 2.706570 0.000001 0.000187 -0.000089 + 2 h -2.594347 0.045749 0.994550 0.000000 0.000000 0.000000 + 3 h -0.055571 5.922488 -1.947428 0.000000 0.000000 0.000000 + 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 + 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 + 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + + atom: 1 xyz: 2(-) wall time: 201.3 date: Fri Apr 8 13:03:26 2022 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 201.5 + Time prior to 1st pass: 201.5 + + + Total DFT energy = -31.934165017427 + One electron energy = -78.880902200725 + Coulomb energy = 35.351969192132 + Exchange-Corr. energy = -8.392289923602 + Nuclear repulsion energy = 19.987057914768 + + Numeric. integr. density = 14.999995382217 + + Total iterative time = 4.4s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.018948 -1.793275 2.706570 0.000000 -0.000195 0.000111 + 2 h -2.594347 0.045749 0.994550 0.000000 0.000000 0.000000 + 3 h -0.055571 5.922488 -1.947428 0.000000 0.000000 0.000000 + 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 + 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 + 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + + atom: 1 xyz: 3(+) wall time: 209.7 date: Fri Apr 8 13:03:34 2022 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 209.9 + Time prior to 1st pass: 209.9 + + + Total DFT energy = -31.934164984166 + One electron energy = -78.874520675636 + Coulomb energy = 35.348672907900 + Exchange-Corr. energy = -8.392153186525 + Nuclear repulsion energy = 19.983835970095 + + Numeric. integr. density = 14.999994565392 Total iterative time = 4.9s @@ -577,7 +6495,7 @@ task dft frequencies Expectation value of S2: -------------------------- = 0.7511 (Exact = 0.7500) - + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -586,157 +6504,37 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.250539 1.826748 2.681030 0.000020 0.000000 0.000003 - 2 h -2.579894 0.320956 0.997565 0.000015 -0.000096 -0.000024 - 3 h -1.101362 -5.819744 -1.874382 -0.015985 0.015206 -0.035162 - 4 h 2.560678 -0.384320 0.987486 -0.000060 -0.000081 -0.000023 - 5 li 3.933310 1.826469 -1.388002 0.000002 0.000014 -0.000015 - 6 li -0.332798 -2.380826 0.203410 0.000019 -0.000036 -0.000023 - 7 li -3.319635 2.824514 -1.366472 -0.000019 0.000011 0.000002 - 8 h -0.473672 -6.407608 -0.500568 0.016007 -0.015018 0.035242 - - no constraints, skipping 0.000000000000000E+000 + 1 li 0.018948 -1.783275 2.716570 0.000001 -0.000103 0.000194 + 2 h -2.594347 0.045749 0.994550 0.000000 0.000000 0.000000 + 3 h -0.055571 5.922488 -1.947428 0.000000 0.000000 0.000000 + 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 + 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 + 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 -@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime -@ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -31.93067076 0.0D+00 0.04151 0.00467 0.00000 0.00000 6.5 - + atom: 1 xyz: 3(-) wall time: 218.1 date: Fri Apr 8 13:03:42 2022 - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91624 -0.00000 - 2 Stretch 1 4 1.91484 -0.00001 - 3 Stretch 1 5 2.90421 0.00000 - 4 Stretch 1 6 2.60227 -0.00004 - 5 Stretch 1 7 2.90440 0.00001 - 6 Stretch 2 6 1.90649 -0.00004 - 7 Stretch 2 7 1.86370 0.00001 - 8 Stretch 3 8 0.85768 0.04151 - 9 Stretch 4 5 1.86453 0.00001 - 10 Stretch 4 6 1.90599 -0.00005 - 11 Stretch 6 8 2.16448 -0.00020 - 12 Bend 1 2 6 85.80208 -0.00001 - 13 Bend 1 2 7 100.40688 0.00000 - 14 Bend 1 4 5 100.41924 -0.00000 - 15 Bend 1 4 6 85.85497 -0.00000 - 16 Bend 1 5 4 40.42561 -0.00001 - 17 Bend 1 6 8 158.92904 -0.00000 - 18 Bend 1 6 2 47.25617 0.00002 - 19 Bend 1 6 4 47.21506 0.00001 - 20 Bend 1 7 2 40.45990 -0.00000 - 21 Bend 2 1 4 91.56676 -0.00002 - 22 Bend 2 1 5 100.35837 -0.00001 - 23 Bend 2 1 6 46.94175 -0.00001 - 24 Bend 2 1 7 39.13322 0.00000 - 25 Bend 2 6 8 139.00253 -0.00002 - 26 Bend 2 6 4 92.14247 0.00003 - 27 Bend 3 8 6 78.58874 -0.00014 - 28 Bend 4 1 5 39.15515 0.00001 - 29 Bend 4 1 6 46.92997 -0.00001 - 30 Bend 4 1 7 100.44087 -0.00001 - 31 Bend 4 6 8 127.64997 -0.00001 - 32 Bend 5 1 6 72.90287 -0.00000 - 33 Bend 5 1 7 83.67014 -0.00001 - 34 Bend 5 4 6 120.93022 -0.00000 - 35 Bend 6 1 7 72.95245 -0.00000 - 36 Bend 6 2 7 121.07321 0.00000 - 37 Torsion 1 2 6 8 150.87810 0.00001 - 38 Torsion 1 2 6 4 -16.23365 -0.00000 - 39 Torsion 1 4 6 8 -153.10508 -0.00000 - 40 Torsion 1 4 6 2 16.24472 0.00000 - 41 Torsion 1 5 4 6 91.40421 -0.00000 - 42 Torsion 1 6 8 3 170.20710 0.00002 - 43 Torsion 1 6 2 7 99.62719 -0.00000 - 44 Torsion 1 6 4 5 -99.66917 0.00000 - 45 Torsion 1 7 2 6 -91.36249 0.00001 - 46 Torsion 2 1 4 5 104.55310 0.00000 - 47 Torsion 2 1 4 6 -16.15442 0.00000 - 48 Torsion 2 1 5 4 -79.60379 0.00001 - 49 Torsion 2 1 6 8 -117.37340 0.00001 - 50 Torsion 2 1 6 4 157.62627 0.00000 - 51 Torsion 2 6 8 3 73.98766 0.00002 - 52 Torsion 2 6 1 4 -157.62627 -0.00000 - 53 Torsion 2 6 1 5 -123.01619 0.00000 - 54 Torsion 2 6 1 7 -34.52517 -0.00000 - 55 Torsion 2 6 4 5 -83.42444 0.00000 - 56 Torsion 2 7 1 4 79.48887 -0.00002 - 57 Torsion 2 7 1 5 115.02276 -0.00001 - 58 Torsion 2 7 1 6 41.00711 -0.00001 - 59 Torsion 3 8 6 4 -122.36319 0.00003 - 60 Torsion 4 1 2 6 16.15123 -0.00001 - 61 Torsion 4 1 2 7 -104.69239 -0.00001 - 62 Torsion 4 1 6 8 85.00032 0.00000 - 63 Torsion 4 5 1 6 -41.08136 0.00001 - 64 Torsion 4 5 1 7 -115.15025 0.00001 - 65 Torsion 4 6 1 5 34.61008 0.00001 - 66 Torsion 4 6 1 7 123.10110 0.00000 - 67 Torsion 4 6 2 7 83.39354 -0.00000 - 68 Torsion 5 1 2 6 54.56156 -0.00000 - 69 Torsion 5 1 2 7 -66.28207 -0.00000 - 70 Torsion 5 1 4 6 -120.70752 0.00000 - 71 Torsion 5 1 6 8 119.61040 0.00001 - 72 Torsion 5 4 1 6 120.70752 -0.00000 - 73 Torsion 5 4 1 7 66.18092 0.00000 - 74 Torsion 5 4 6 8 107.22576 -0.00000 - 75 Torsion 6 1 2 7 -120.84363 -0.00000 - 76 Torsion 6 2 1 7 120.84363 0.00000 - 77 Torsion 6 4 1 7 -54.52660 0.00001 - 78 Torsion 7 1 6 8 -151.89857 0.00001 - 79 Torsion 7 2 6 8 -109.49471 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 6.6 - Time prior to 1st pass: 6.6 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9331308370 -5.19D+01 1.01D-03 1.04D-03 7.1 - 7.69D-04 1.02D-03 - d= 0,ls=0.0,diis 2 -31.9337572959 -6.26D-04 3.41D-04 2.42D-04 7.6 - 2.45D-04 2.36D-04 - d= 0,ls=0.0,diis 3 -31.9339950417 -2.38D-04 2.54D-04 7.74D-06 8.1 - 8.44D-05 5.49D-06 - d= 0,ls=0.0,diis 4 -31.9340014471 -6.41D-06 1.37D-04 2.30D-06 8.6 - 2.30D-05 1.28D-06 - d= 0,ls=0.0,diis 5 -31.9340052572 -3.81D-06 2.71D-05 5.58D-08 9.1 - 6.63D-06 3.31D-08 - d= 0,ls=0.0,diis 6 -31.9340053387 -8.15D-08 6.43D-06 6.54D-09 9.5 - 1.55D-06 3.16D-09 - d= 0,ls=0.0,diis 7 -31.9340053484 -9.67D-09 9.79D-07 3.20D-10 10.0 - 5.59D-07 2.99D-10 + Time after variat. SCF: 218.3 + Time prior to 1st pass: 218.3 - Total DFT energy = -31.934005348384 - One electron energy = -78.905380992759 - Coulomb energy = 35.363208584857 - Exchange-Corr. energy = -8.397322121676 - Nuclear repulsion energy = 20.005489181195 + Total DFT energy = -31.934165155647 + One electron energy = -78.908570371716 + Coulomb energy = 35.365748247986 + Exchange-Corr. energy = -8.392837350082 + Nuclear repulsion energy = 20.001494318165 - Numeric. integr. density = 15.000000929001 + Numeric. integr. density = 14.999995677071 - Total iterative time = 3.5s + Total iterative time = 4.0s @@ -744,91 +6542,46 @@ task dft frequencies Expectation value of S2: -------------------------- = 0.7511 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-7.9D-03 hess= 4.6D-03 energy= -31.934005 mode=downhill - new step= 0.87 predicted energy= -31.934088 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - -------- - Step 1 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.13225361 0.95966134 1.42088452 - 2 h 1.0000 -1.36751036 0.17372578 0.52382118 - 3 h 1.0000 -0.56129443 -3.10094557 -0.94652011 - 4 h 1.0000 1.35181914 -0.20678513 0.51615513 - 5 li 3.0000 2.08159000 0.97055131 -0.73187457 - 6 li 3.0000 -0.18219234 -1.25620104 0.09297223 - 7 li 3.0000 -1.75500289 1.50891183 -0.71732951 - 8 h 1.0000 -0.26208976 -3.38489660 -0.29565958 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.018948 -1.783275 2.696570 -0.000000 0.000094 -0.000171 + 2 h -2.594347 0.045749 0.994550 0.000000 0.000000 0.000000 + 3 h -0.055571 5.922488 -1.947428 0.000000 0.000000 0.000000 + 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 + 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 + 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + + atom: 2 xyz: 1(+) wall time: 225.2 date: Fri Apr 8 13:03:49 2022 - Effective nuclear repulsion energy (a.u.) 19.9929993538 - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0172536895 0.0564438526 -0.0155814859 - - NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 10.1 - Time prior to 1st pass: 10.1 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9341791928 -5.19D+01 1.53D-04 2.22D-05 10.7 - 1.16D-04 2.22D-05 - d= 0,ls=0.0,diis 2 -31.9341920241 -1.28D-05 5.14D-05 5.23D-06 11.2 - 3.74D-05 5.08D-06 - d= 0,ls=0.0,diis 3 -31.9341971596 -5.14D-06 3.76D-05 1.62D-07 11.7 - 1.16D-05 1.19D-07 - d= 0,ls=0.0,diis 4 -31.9341972904 -1.31D-07 1.93D-05 5.10D-08 12.1 - 3.08D-06 2.76D-08 - d= 0,ls=0.0,diis 5 -31.9341973761 -8.57D-08 3.05D-06 8.04D-10 12.6 - 5.57D-07 4.59D-10 - d= 0,ls=0.0,diis 6 -31.9341973772 -1.15D-09 6.96D-07 8.10D-11 13.1 - 1.46D-07 4.06D-11 + Time after variat. SCF: 225.4 + Time prior to 1st pass: 225.4 - Total DFT energy = -31.934197377204 - One electron energy = -78.889100491240 - Coulomb energy = 35.355527969213 - Exchange-Corr. energy = -8.393624208951 - Nuclear repulsion energy = 19.992999353774 + Total DFT energy = -31.934164567620 + One electron energy = -78.899227911804 + Coulomb energy = 35.361444733035 + Exchange-Corr. energy = -8.392679763054 + Nuclear repulsion energy = 19.996298374203 - Numeric. integr. density = 15.000001165376 + Numeric. integr. density = 14.999995430807 - Total iterative time = 3.0s + Total iterative time = 3.6s @@ -836,7 +6589,7 @@ task dft frequencies Expectation value of S2: -------------------------- = 0.7511 (Exact = 0.7500) - + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -845,153 +6598,37 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.249923 1.813497 2.685082 0.000011 -0.000038 0.000002 - 2 h -2.584220 0.328294 0.989878 -0.000014 0.000073 0.000032 - 3 h -1.060693 -5.859937 -1.788664 0.001220 -0.000887 0.002471 - 4 h 2.554568 -0.390767 0.975392 0.000008 0.000039 0.000025 - 5 li 3.933635 1.834076 -1.383042 0.000002 -0.000015 -0.000008 - 6 li -0.344294 -2.373876 0.175692 -0.000024 0.000090 -0.000128 - 7 li -3.316475 2.851430 -1.355556 -0.000020 -0.000022 0.000018 - 8 h -0.495278 -6.396527 -0.558716 -0.001182 0.000760 -0.002412 - - no constraints, skipping 0.000000000000000E+000 + 1 li 0.018948 -1.783275 2.706570 -0.000092 0.000018 -0.000015 + 2 h -2.584347 0.045749 0.994550 0.000285 0.000044 0.000052 + 3 h -0.055571 5.922488 -1.947428 0.000000 0.000000 0.000000 + 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 + 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 + 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -31.93419738 -3.5D-03 0.00289 0.00033 0.02663 0.08526 14.4 - + atom: 2 xyz: 1(-) wall time: 231.6 date: Fri Apr 8 13:03:56 2022 - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91617 -0.00000 - 2 Stretch 1 4 1.91480 -0.00000 - 3 Stretch 1 5 2.90420 0.00000 - 4 Stretch 1 6 2.60236 0.00001 - 5 Stretch 1 7 2.90437 0.00000 - 6 Stretch 2 6 1.90665 0.00003 - 7 Stretch 2 7 1.86369 -0.00002 - 8 Stretch 3 8 0.77057 -0.00289 - 9 Stretch 4 5 1.86447 -0.00000 - 10 Stretch 4 6 1.90619 0.00001 - 11 Stretch 6 8 2.16536 0.00011 - 12 Bend 1 2 6 85.80322 -0.00001 - 13 Bend 1 2 7 100.40830 0.00001 - 14 Bend 1 4 5 100.42220 0.00000 - 15 Bend 1 4 6 85.85420 0.00000 - 16 Bend 1 5 4 40.42434 -0.00000 - 17 Bend 1 6 8 158.92447 -0.00001 - 18 Bend 1 6 2 47.25199 -0.00000 - 19 Bend 1 6 4 47.21181 -0.00000 - 20 Bend 1 7 2 40.45856 -0.00000 - 21 Bend 2 1 4 91.57285 0.00001 - 22 Bend 2 1 5 100.36192 0.00001 - 23 Bend 2 1 6 46.94479 0.00001 - 24 Bend 2 1 7 39.13314 -0.00001 - 25 Bend 2 6 8 139.01582 0.00000 - 26 Bend 2 6 4 92.13466 -0.00001 - 27 Bend 3 8 6 78.67727 -0.00014 - 28 Bend 4 1 5 39.15345 -0.00000 - 29 Bend 4 1 6 46.93399 0.00000 - 30 Bend 4 1 7 100.44062 0.00001 - 31 Bend 4 6 8 127.64372 0.00000 - 32 Bend 5 1 6 72.90563 -0.00000 - 33 Bend 5 1 7 83.66893 0.00001 - 34 Bend 5 4 6 120.93200 -0.00000 - 35 Bend 6 1 7 72.95300 0.00000 - 36 Bend 6 2 7 121.06850 0.00000 - 37 Torsion 1 2 6 8 150.87035 -0.00001 - 38 Torsion 1 2 6 4 -16.23507 0.00000 - 39 Torsion 1 4 6 8 -153.10248 0.00001 - 40 Torsion 1 4 6 2 16.24590 -0.00000 - 41 Torsion 1 5 4 6 91.40544 0.00001 - 42 Torsion 1 6 8 3 170.10487 0.00002 - 43 Torsion 1 6 2 7 99.62939 0.00001 - 44 Torsion 1 6 4 5 -99.67221 -0.00001 - 45 Torsion 1 7 2 6 -91.36377 0.00000 - 46 Torsion 2 1 4 5 104.55161 -0.00001 - 47 Torsion 2 1 4 6 -16.15766 -0.00000 - 48 Torsion 2 1 5 4 -79.60852 -0.00001 - 49 Torsion 2 1 6 8 -117.39900 0.00000 - 50 Torsion 2 1 6 4 157.62291 0.00000 - 51 Torsion 2 6 8 3 73.86873 0.00003 - 52 Torsion 2 6 1 4 -157.62291 -0.00000 - 53 Torsion 2 6 1 5 -123.01558 -0.00000 - 54 Torsion 2 6 1 7 -34.52686 0.00001 - 55 Torsion 2 6 4 5 -83.42632 -0.00001 - 56 Torsion 2 7 1 4 79.49914 0.00000 - 57 Torsion 2 7 1 5 115.03067 0.00000 - 58 Torsion 2 7 1 6 41.01181 0.00001 - 59 Torsion 3 8 6 4 -122.48892 0.00001 - 60 Torsion 4 1 2 6 16.15474 0.00000 - 61 Torsion 4 1 2 7 -104.68432 -0.00000 - 62 Torsion 4 1 6 8 84.97809 0.00000 - 63 Torsion 4 5 1 6 -41.08299 -0.00000 - 64 Torsion 4 5 1 7 -115.15273 -0.00000 - 65 Torsion 4 6 1 5 34.60733 -0.00000 - 66 Torsion 4 6 1 7 123.09605 0.00001 - 67 Torsion 4 6 2 7 83.39432 0.00001 - 68 Torsion 5 1 2 6 54.56423 -0.00000 - 69 Torsion 5 1 2 7 -66.27483 -0.00000 - 70 Torsion 5 1 4 6 -120.70927 0.00000 - 71 Torsion 5 1 6 8 119.58542 0.00000 - 72 Torsion 5 4 1 6 120.70927 -0.00000 - 73 Torsion 5 4 1 7 66.17788 0.00000 - 74 Torsion 5 4 6 8 107.22530 0.00000 - 75 Torsion 6 1 2 7 -120.83906 -0.00000 - 76 Torsion 6 2 1 7 120.83906 0.00000 - 77 Torsion 6 4 1 7 -54.53140 0.00000 - 78 Torsion 7 1 6 8 -151.92586 0.00001 - 79 Torsion 7 2 6 8 -109.50026 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 14.4 - Time prior to 1st pass: 14.4 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9342061612 -5.19D+01 7.10D-05 3.81D-06 15.0 - 5.24D-05 3.81D-06 - d= 0,ls=0.0,diis 2 -31.9342084042 -2.24D-06 1.86D-05 8.71D-07 15.5 - 1.58D-05 8.55D-07 - d= 0,ls=0.0,diis 3 -31.9342092665 -8.62D-07 1.20D-05 2.32D-08 16.0 - 4.58D-06 1.84D-08 - d= 0,ls=0.0,diis 4 -31.9342092870 -2.05D-08 6.64D-06 5.48D-09 16.5 - 1.05D-06 2.85D-09 - d= 0,ls=0.0,diis 5 -31.9342092960 -8.96D-09 1.44D-06 2.04D-10 17.0 - 2.56D-07 1.23D-10 + Time after variat. SCF: 231.8 + Time prior to 1st pass: 231.8 - Total DFT energy = -31.934209295960 - One electron energy = -78.881961400886 - Coulomb energy = 35.352164853782 - Exchange-Corr. energy = -8.392087390432 - Nuclear repulsion energy = 19.987674641575 + Total DFT energy = -31.934164529337 + One electron energy = -78.883865178105 + Coulomb energy = 35.352975821883 + Exchange-Corr. energy = -8.392310282554 + Nuclear repulsion energy = 19.989035109438 - Numeric. integr. density = 15.000001236615 + Numeric. integr. density = 14.999994803180 - Total iterative time = 2.5s + Total iterative time = 4.8s @@ -999,87 +6636,46 @@ task dft frequencies Expectation value of S2: -------------------------- = 0.7511 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-3.2D-05 hess= 2.0D-05 energy= -31.934209 mode=downhill - new step= 0.80 predicted energy= -31.934210 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - -------- - Step 2 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.13223120 0.96007991 1.42082774 - 2 h 1.0000 -1.36731017 0.17337695 0.52398129 - 3 h 1.0000 -0.56336258 -3.10046727 -0.94886204 - 4 h 1.0000 1.35207573 -0.20648530 0.51653215 - 5 li 3.0000 2.08159798 0.97063383 -0.73187303 - 6 li 3.0000 -0.18170587 -1.25639593 0.09384815 - 7 li 3.0000 -1.75491663 1.50806356 -0.71776208 - 8 h 1.0000 -0.26103669 -3.38478381 -0.29424291 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.018948 -1.783275 2.706570 0.000092 -0.000026 0.000037 + 2 h -2.604347 0.045749 0.994550 -0.000288 -0.000051 -0.000052 + 3 h -0.055571 5.922488 -1.947428 0.000000 0.000000 0.000000 + 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 + 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 + 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + + atom: 2 xyz: 2(+) wall time: 239.5 date: Fri Apr 8 13:04:04 2022 - Effective nuclear repulsion energy (a.u.) 19.9887394684 - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0151436467 0.0543950812 -0.0141146260 - - NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 17.0 - Time prior to 1st pass: 17.0 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9342099426 -5.19D+01 1.42D-05 1.52D-07 17.6 - 1.04D-05 1.52D-07 - d= 0,ls=0.0,diis 2 -31.9342100325 -8.99D-08 3.79D-06 3.47D-08 18.1 - 3.14D-06 3.42D-08 - d= 0,ls=0.0,diis 3 -31.9342100668 -3.43D-08 2.55D-06 9.31D-10 18.6 - 9.31D-07 7.41D-10 - d= 0,ls=0.0,diis 4 -31.9342100676 -7.88D-10 1.41D-06 2.48D-10 19.1 - 2.25D-07 1.30D-10 + Time after variat. SCF: 239.7 + Time prior to 1st pass: 239.7 - Total DFT energy = -31.934210067584 - One electron energy = -78.883390577353 - Coulomb energy = 35.352838378139 - Exchange-Corr. energy = -8.392397336760 - Nuclear repulsion energy = 19.988739468390 + Total DFT energy = -31.934164783390 + One electron energy = -78.889646817396 + Coulomb energy = 35.356378082459 + Exchange-Corr. energy = -8.392434630472 + Nuclear repulsion energy = 19.991538582019 - Numeric. integr. density = 15.000001222421 + Numeric. integr. density = 14.999995169364 - Total iterative time = 2.0s + Total iterative time = 3.9s @@ -1087,7 +6683,7 @@ task dft frequencies Expectation value of S2: -------------------------- = 0.7511 (Exact = 0.7500) - + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -1096,149 +6692,37 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.249881 1.814288 2.684975 0.000011 -0.000035 0.000003 - 2 h -2.583842 0.327635 0.990181 -0.000011 0.000060 0.000030 - 3 h -1.064601 -5.859034 -1.793089 0.000067 0.000189 -0.000038 - 4 h 2.555053 -0.390201 0.976104 0.000004 0.000032 0.000022 - 5 li 3.933650 1.834232 -1.383039 0.000002 -0.000012 -0.000008 - 6 li -0.343374 -2.374244 0.177347 -0.000021 0.000087 -0.000116 - 7 li -3.316312 2.849827 -1.356374 -0.000019 -0.000019 0.000016 - 8 h -0.493288 -6.396314 -0.556038 -0.000032 -0.000301 0.000092 - - no constraints, skipping 0.000000000000000E+000 + 1 li 0.018948 -1.783275 2.706570 0.000046 -0.000065 0.000032 + 2 h -2.594347 0.055749 0.994550 0.000045 0.000243 0.000046 + 3 h -0.055571 5.922488 -1.947428 0.000000 0.000000 0.000000 + 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 + 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 + 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -31.93421007 -1.3D-05 0.00013 0.00002 0.00153 0.00442 20.4 - + atom: 2 xyz: 2(-) wall time: 246.8 date: Fri Apr 8 13:04:11 2022 - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91621 -0.00000 - 2 Stretch 1 4 1.91485 -0.00000 - 3 Stretch 1 5 2.90418 0.00000 - 4 Stretch 1 6 2.60234 0.00001 - 5 Stretch 1 7 2.90434 0.00000 - 6 Stretch 2 6 1.90655 0.00002 - 7 Stretch 2 7 1.86375 -0.00001 - 8 Stretch 3 8 0.77509 0.00007 - 9 Stretch 4 5 1.86449 -0.00000 - 10 Stretch 4 6 1.90616 0.00000 - 11 Stretch 6 8 2.16493 0.00010 - 12 Bend 1 2 6 85.80427 -0.00001 - 13 Bend 1 2 7 100.40309 0.00001 - 14 Bend 1 4 5 100.41880 0.00000 - 15 Bend 1 4 6 85.85298 0.00000 - 16 Bend 1 5 4 40.42643 -0.00000 - 17 Bend 1 6 8 158.93510 -0.00001 - 18 Bend 1 6 2 47.25370 -0.00000 - 19 Bend 1 6 4 47.21353 -0.00000 - 20 Bend 1 7 2 40.46093 -0.00000 - 21 Bend 2 1 4 91.56878 0.00001 - 22 Bend 2 1 5 100.36048 0.00000 - 23 Bend 2 1 6 46.94203 0.00001 - 24 Bend 2 1 7 39.13597 -0.00001 - 25 Bend 2 6 8 139.01873 0.00000 - 26 Bend 2 6 4 92.13697 -0.00001 - 27 Bend 3 8 6 78.75921 -0.00013 - 28 Bend 4 1 5 39.15477 -0.00000 - 29 Bend 4 1 6 46.93350 0.00000 - 30 Bend 4 1 7 100.43598 0.00001 - 31 Bend 4 6 8 127.64268 0.00000 - 32 Bend 5 1 6 72.90827 -0.00000 - 33 Bend 5 1 7 83.66442 0.00001 - 34 Bend 5 4 6 120.93717 -0.00000 - 35 Bend 6 1 7 72.95285 0.00000 - 36 Bend 6 2 7 121.06841 0.00000 - 37 Torsion 1 2 6 8 150.88835 -0.00001 - 38 Torsion 1 2 6 4 -16.23887 0.00000 - 39 Torsion 1 4 6 8 -153.11737 0.00001 - 40 Torsion 1 4 6 2 16.24970 -0.00000 - 41 Torsion 1 5 4 6 91.40296 0.00001 - 42 Torsion 1 6 8 3 170.01957 0.00002 - 43 Torsion 1 6 2 7 99.62394 0.00001 - 44 Torsion 1 6 4 5 -99.66766 -0.00001 - 45 Torsion 1 7 2 6 -91.36184 0.00000 - 46 Torsion 2 1 4 5 104.55406 -0.00000 - 47 Torsion 2 1 4 6 -16.16018 -0.00000 - 48 Torsion 2 1 5 4 -79.60424 -0.00001 - 49 Torsion 2 1 6 8 -117.41454 0.00000 - 50 Torsion 2 1 6 4 157.61822 0.00000 - 51 Torsion 2 6 8 3 73.75480 0.00003 - 52 Torsion 2 6 1 4 -157.61822 -0.00000 - 53 Torsion 2 6 1 5 -123.01237 -0.00000 - 54 Torsion 2 6 1 7 -34.52930 0.00001 - 55 Torsion 2 6 4 5 -83.41796 -0.00001 - 56 Torsion 2 7 1 4 79.49960 0.00000 - 57 Torsion 2 7 1 5 115.03256 0.00000 - 58 Torsion 2 7 1 6 41.00962 0.00001 - 59 Torsion 3 8 6 4 -122.57463 0.00001 - 60 Torsion 4 1 2 6 16.15787 -0.00000 - 61 Torsion 4 1 2 7 -104.68116 -0.00000 - 62 Torsion 4 1 6 8 84.96724 0.00000 - 63 Torsion 4 5 1 6 -41.07931 -0.00000 - 64 Torsion 4 5 1 7 -115.15012 -0.00000 - 65 Torsion 4 6 1 5 34.60585 -0.00000 - 66 Torsion 4 6 1 7 123.08892 0.00001 - 67 Torsion 4 6 2 7 83.38507 0.00001 - 68 Torsion 5 1 2 6 54.56793 -0.00000 - 69 Torsion 5 1 2 7 -66.27110 -0.00000 - 70 Torsion 5 1 4 6 -120.71424 0.00000 - 71 Torsion 5 1 6 8 119.57309 0.00000 - 72 Torsion 5 4 1 6 120.71424 -0.00000 - 73 Torsion 5 4 1 7 66.17758 0.00000 - 74 Torsion 5 4 6 8 107.21497 0.00000 - 75 Torsion 6 1 2 7 -120.83903 -0.00000 - 76 Torsion 6 2 1 7 120.83903 0.00000 - 77 Torsion 6 4 1 7 -54.53665 0.00000 - 78 Torsion 7 1 6 8 -151.94384 0.00001 - 79 Torsion 7 2 6 8 -109.48771 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 20.4 - Time prior to 1st pass: 20.4 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9342108804 -5.19D+01 2.07D-05 5.80D-08 21.0 - 1.66D-05 5.71D-08 - d= 0,ls=0.0,diis 2 -31.9342109165 -3.61D-08 8.79D-06 2.83D-09 21.5 - 1.96D-06 1.66D-09 - d= 0,ls=0.0,diis 3 -31.9342109137 2.77D-09 5.79D-06 4.01D-09 22.0 - 9.38D-07 2.13D-09 + Time after variat. SCF: 247.0 + Time prior to 1st pass: 247.0 - Total DFT energy = -31.934210913740 - One electron energy = -78.883155890517 - Coulomb energy = 35.352711448040 - Exchange-Corr. energy = -8.392388335185 - Nuclear repulsion energy = 19.988621863922 + Total DFT energy = -31.934164718444 + One electron energy = -78.893445498261 + Coulomb energy = 35.358043354174 + Exchange-Corr. energy = -8.392556237450 + Nuclear repulsion energy = 19.993793663093 - Numeric. integr. density = 15.000001216460 + Numeric. integr. density = 14.999995043427 - Total iterative time = 1.5s + Total iterative time = 4.3s @@ -1246,61 +6730,6 @@ task dft frequencies Expectation value of S2: -------------------------- = 0.7511 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-8.9D-07 hess= 4.2D-08 energy= -31.934211 mode=accept - new step= 1.00 predicted energy= -31.934211 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 3 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.13217568 0.96013079 1.42088814 - 2 h 1.0000 -1.36721069 0.17317161 0.52390759 - 3 h 1.0000 -0.56456501 -3.10117591 -0.94881390 - 4 h 1.0000 1.35218532 -0.20634936 0.51658601 - 5 li 3.0000 2.08161880 0.97097862 -0.73170085 - 6 li 3.0000 -0.18148692 -1.25641587 0.09399027 - 7 li 3.0000 -1.75470238 1.50790467 -0.71793282 - 8 h 1.0000 -0.26044184 -3.38422262 -0.29447515 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9886218639 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0136375187 0.0552146437 -0.0133437908 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934210913740 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -1310,159 +6739,37 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.249776 1.814384 2.685089 0.000011 -0.000037 0.000005 - 2 h -2.583654 0.327247 0.990042 -0.000009 0.000054 0.000030 - 3 h -1.066873 -5.860373 -1.792998 0.000065 0.000172 -0.000043 - 4 h 2.555260 -0.389944 0.976206 0.000003 0.000031 0.000020 - 5 li 3.933689 1.834884 -1.382714 0.000002 -0.000012 -0.000009 - 6 li -0.342961 -2.374282 0.177616 -0.000019 0.000095 -0.000106 - 7 li -3.315907 2.849527 -1.356696 -0.000020 -0.000019 0.000013 - 8 h -0.492164 -6.395253 -0.556477 -0.000034 -0.000284 0.000091 - - no constraints, skipping 0.000000000000000E+000 + 1 li 0.018948 -1.783275 2.706570 -0.000046 0.000055 -0.000009 + 2 h -2.594347 0.035749 0.994550 -0.000049 -0.000250 -0.000048 + 3 h -0.055571 5.922488 -1.947428 0.000000 0.000000 0.000000 + 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 + 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 + 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -31.93421091 -8.5D-07 0.00012 0.00002 0.00068 0.00227 23.3 - + atom: 2 xyz: 3(+) wall time: 254.1 date: Fri Apr 8 13:04:18 2022 - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91626 -0.00000 - 2 Stretch 1 4 1.91491 -0.00000 - 3 Stretch 1 5 2.90415 0.00000 - 4 Stretch 1 6 2.60233 0.00000 - 5 Stretch 1 7 2.90429 0.00000 - 6 Stretch 2 6 1.90643 0.00002 - 7 Stretch 2 7 1.86382 -0.00001 - 8 Stretch 3 8 0.77509 0.00007 - 9 Stretch 4 5 1.86451 -0.00000 - 10 Stretch 4 6 1.90614 0.00000 - 11 Stretch 6 8 2.16442 0.00010 - 12 Bend 1 2 6 85.80553 -0.00001 - 13 Bend 1 2 7 100.39659 0.00001 - 14 Bend 1 4 5 100.41463 0.00000 - 15 Bend 1 4 6 85.85141 0.00000 - 16 Bend 1 5 4 40.42904 -0.00000 - 17 Bend 1 6 8 158.94854 -0.00001 - 18 Bend 1 6 2 47.25565 -0.00000 - 19 Bend 1 6 4 47.21557 -0.00000 - 20 Bend 1 7 2 40.46389 -0.00000 - 21 Bend 2 1 4 91.56400 0.00001 - 22 Bend 2 1 5 100.35885 0.00000 - 23 Bend 2 1 6 46.93882 0.00001 - 24 Bend 2 1 7 39.13951 -0.00001 - 25 Bend 2 6 8 139.02336 0.00000 - 26 Bend 2 6 4 92.13956 -0.00000 - 27 Bend 3 8 6 78.86206 -0.00012 - 28 Bend 4 1 5 39.15634 -0.00000 - 29 Bend 4 1 6 46.93302 0.00000 - 30 Bend 4 1 7 100.43026 0.00001 - 31 Bend 4 6 8 127.64078 0.00000 - 32 Bend 5 1 6 72.91168 -0.00000 - 33 Bend 5 1 7 83.65880 0.00001 - 34 Bend 5 4 6 120.94376 -0.00000 - 35 Bend 6 1 7 72.95284 0.00000 - 36 Bend 6 2 7 121.06825 0.00000 - 37 Torsion 1 2 6 8 150.91113 -0.00001 - 38 Torsion 1 2 6 4 -16.24376 0.00000 - 39 Torsion 1 4 6 8 -153.13651 0.00001 - 40 Torsion 1 4 6 2 16.25456 -0.00000 - 41 Torsion 1 5 4 6 91.39990 0.00000 - 42 Torsion 1 6 8 3 169.90281 0.00002 - 43 Torsion 1 6 2 7 99.61710 0.00001 - 44 Torsion 1 6 4 5 -99.66205 -0.00001 - 45 Torsion 1 7 2 6 -91.35935 0.00000 - 46 Torsion 2 1 4 5 104.55700 -0.00000 - 47 Torsion 2 1 4 6 -16.16356 -0.00000 - 48 Torsion 2 1 5 4 -79.59915 -0.00001 - 49 Torsion 2 1 6 8 -117.43641 0.00000 - 50 Torsion 2 1 6 4 157.61213 0.00000 - 51 Torsion 2 6 8 3 73.59981 0.00003 - 52 Torsion 2 6 1 4 -157.61213 -0.00000 - 53 Torsion 2 6 1 5 -123.00827 -0.00000 - 54 Torsion 2 6 1 7 -34.53234 0.00001 - 55 Torsion 2 6 4 5 -83.40749 -0.00001 - 56 Torsion 2 7 1 4 79.50058 0.00000 - 57 Torsion 2 7 1 5 115.03519 0.00000 - 58 Torsion 2 7 1 6 41.00708 0.00001 - 59 Torsion 3 8 6 4 -122.69370 0.00001 - 60 Torsion 4 1 2 6 16.16198 0.00000 - 61 Torsion 4 1 2 7 -104.67694 -0.00000 - 62 Torsion 4 1 6 8 84.95146 0.00000 - 63 Torsion 4 5 1 6 -41.07473 -0.00000 - 64 Torsion 4 5 1 7 -115.14705 -0.00000 - 65 Torsion 4 6 1 5 34.60386 -0.00000 - 66 Torsion 4 6 1 7 123.07979 0.00001 - 67 Torsion 4 6 2 7 83.37335 0.00001 - 68 Torsion 5 1 2 6 54.57273 -0.00000 - 69 Torsion 5 1 2 7 -66.26620 -0.00000 - 70 Torsion 5 1 4 6 -120.72056 0.00000 - 71 Torsion 5 1 6 8 119.55532 0.00000 - 72 Torsion 5 4 1 6 120.72056 -0.00000 - 73 Torsion 5 4 1 7 66.17705 0.00000 - 74 Torsion 5 4 6 8 107.20144 0.00000 - 75 Torsion 6 1 2 7 -120.83892 -0.00000 - 76 Torsion 6 2 1 7 120.83892 0.00000 - 77 Torsion 6 4 1 7 -54.54351 0.00000 - 78 Torsion 7 1 6 8 -151.96875 0.00001 - 79 Torsion 7 2 6 8 -109.47177 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 23.3 - Time prior to 1st pass: 23.3 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9342057168 -5.19D+01 3.53D-04 1.93D-05 23.9 - 2.88D-04 1.90D-05 - d= 0,ls=0.0,diis 2 -31.9342178248 -1.21D-05 1.45D-04 8.04D-07 24.4 - 3.26D-05 4.60D-07 - d= 0,ls=0.0,diis 3 -31.9342170602 7.65D-07 9.62D-05 1.12D-06 24.9 - 1.57D-05 5.83D-07 - d= 0,ls=0.0,diis 4 -31.9342188408 -1.78D-06 1.66D-05 4.30D-08 25.3 - 4.31D-06 2.64D-08 - d= 0,ls=0.0,diis 5 -31.9342189092 -6.84D-08 1.88D-06 4.17D-10 25.9 - 3.85D-07 2.62D-10 - d= 0,ls=0.0,diis 6 -31.9342189096 -4.31D-10 6.81D-07 7.71D-11 26.4 - 1.60D-07 4.93D-11 + Time after variat. SCF: 254.2 + Time prior to 1st pass: 254.2 - Total DFT energy = -31.934218909630 - One electron energy = -78.881950523374 - Coulomb energy = 35.352214303498 - Exchange-Corr. energy = -8.392381072612 - Nuclear repulsion energy = 19.987898382859 + Total DFT energy = -31.934165112119 + One electron energy = -78.888894667363 + Coulomb energy = 35.355846770320 + Exchange-Corr. energy = -8.392403708521 + Nuclear repulsion energy = 19.991286493445 - Numeric. integr. density = 15.000001028941 + Numeric. integr. density = 14.999995606774 - Total iterative time = 3.1s + Total iterative time = 3.9s @@ -1470,65 +6777,6 @@ task dft frequencies Expectation value of S2: -------------------------- = 0.7511 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-1.5D-05 hess= 7.2D-06 energy= -31.934219 mode=accept - new step= 1.00 predicted energy= -31.934219 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 4 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.13101695 0.96067069 1.42186655 - 2 h 1.0000 -1.36547408 0.16913899 0.52225986 - 3 h 1.0000 -0.58664315 -3.11284389 -0.94647162 - 4 h 1.0000 1.35415006 -0.20417661 0.51744005 - 5 li 3.0000 2.08197995 0.97715847 -0.72848060 - 6 li 3.0000 -0.17744222 -1.25716052 0.09621003 - 7 li 3.0000 -1.75077832 1.50498603 -0.72104752 - 8 h 1.0000 -0.24923623 -3.37375124 -0.29932747 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9878983829 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0134656230 0.0667663938 -0.0008575114 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934218909630 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -1538,157 +6786,37 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.247586 1.815404 2.686938 0.000014 -0.000013 0.000022 - 2 h -2.580372 0.319626 0.986928 0.000017 -0.000049 0.000036 - 3 h -1.108595 -5.882422 -1.788572 0.000011 -0.000091 -0.000170 - 4 h 2.558973 -0.385838 0.977820 -0.000004 0.000011 -0.000006 - 5 li 3.934372 1.846562 -1.376629 0.000001 0.000011 -0.000010 - 6 li -0.335317 -2.375689 0.181811 0.000009 0.000142 0.000035 - 7 li -3.308491 2.844011 -1.362582 -0.000004 0.000007 -0.000021 - 8 h -0.470988 -6.375465 -0.565647 -0.000044 -0.000018 0.000114 - - no constraints, skipping 0.000000000000000E+000 + 1 li 0.018948 -1.783275 2.706570 -0.000036 0.000004 -0.000049 + 2 h -2.594347 0.045749 1.004550 0.000050 0.000042 0.000174 + 3 h -0.055571 5.922488 -1.947428 0.000000 0.000000 0.000000 + 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 + 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 + 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -31.93421891 -8.0D-06 0.00012 0.00002 0.01235 0.04127 27.7 - + atom: 2 xyz: 3(-) wall time: 261.1 date: Fri Apr 8 13:04:25 2022 - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91711 0.00000 - 2 Stretch 1 4 1.91596 -0.00001 - 3 Stretch 1 5 2.90354 0.00000 - 4 Stretch 1 6 2.60217 -0.00001 - 5 Stretch 1 7 2.90336 0.00001 - 6 Stretch 2 6 1.90454 -0.00002 - 7 Stretch 2 7 1.86514 0.00001 - 8 Stretch 3 8 0.77506 0.00010 - 9 Stretch 4 5 1.86483 0.00001 - 10 Stretch 4 6 1.90578 0.00000 - 11 Stretch 6 8 2.15443 0.00012 - 12 Bend 1 2 6 85.82781 0.00000 - 13 Bend 1 2 7 100.27373 -0.00000 - 14 Bend 1 4 5 100.33504 0.00000 - 15 Bend 1 4 6 85.82545 -0.00000 - 16 Bend 1 5 4 40.47875 -0.00000 - 17 Bend 1 6 8 159.19784 -0.00000 - 18 Bend 1 6 2 47.28877 0.00001 - 19 Bend 1 6 4 47.25153 -0.00000 - 20 Bend 1 7 2 40.52043 -0.00000 - 21 Bend 2 1 4 91.47839 -0.00000 - 22 Bend 2 1 5 100.33034 -0.00000 - 23 Bend 2 1 6 46.88342 -0.00001 - 24 Bend 2 1 7 39.20584 0.00000 - 25 Bend 2 6 8 139.11505 -0.00001 - 26 Bend 2 6 4 92.18281 0.00000 - 27 Bend 3 8 6 80.62370 0.00011 - 28 Bend 4 1 5 39.18621 0.00000 - 29 Bend 4 1 6 46.92302 0.00000 - 30 Bend 4 1 7 100.33134 -0.00000 - 31 Bend 4 6 8 127.60242 0.00000 - 32 Bend 5 1 6 72.97423 0.00001 - 33 Bend 5 1 7 83.55906 -0.00000 - 34 Bend 5 4 6 121.06440 -0.00000 - 35 Bend 6 1 7 72.95919 -0.00001 - 36 Bend 6 2 7 121.07196 -0.00000 - 37 Torsion 1 2 6 8 151.33421 -0.00000 - 38 Torsion 1 2 6 4 -16.33313 0.00000 - 39 Torsion 1 4 6 8 -153.49323 0.00001 - 40 Torsion 1 4 6 2 16.34321 0.00000 - 41 Torsion 1 5 4 6 91.34482 -0.00000 - 42 Torsion 1 6 8 3 167.70282 0.00002 - 43 Torsion 1 6 2 7 99.48707 0.00000 - 44 Torsion 1 6 4 5 -99.55704 -0.00000 - 45 Torsion 1 7 2 6 -91.31189 -0.00000 - 46 Torsion 2 1 4 5 104.61036 0.00000 - 47 Torsion 2 1 4 6 -16.22654 0.00000 - 48 Torsion 2 1 5 4 -79.50797 0.00000 - 49 Torsion 2 1 6 8 -117.85816 0.00001 - 50 Torsion 2 1 6 4 157.50021 0.00000 - 51 Torsion 2 6 8 3 70.67576 0.00002 - 52 Torsion 2 6 1 4 -157.50021 -0.00000 - 53 Torsion 2 6 1 5 -122.93207 0.00000 - 54 Torsion 2 6 1 7 -34.58517 -0.00000 - 55 Torsion 2 6 4 5 -83.21383 -0.00000 - 56 Torsion 2 7 1 4 79.51478 -0.00000 - 57 Torsion 2 7 1 5 115.07995 0.00000 - 58 Torsion 2 7 1 6 40.95796 -0.00001 - 59 Torsion 3 8 6 4 -124.95253 0.00002 - 60 Torsion 4 1 2 6 16.23733 0.00000 - 61 Torsion 4 1 2 7 -104.60621 0.00000 - 62 Torsion 4 1 6 8 84.64163 0.00001 - 63 Torsion 4 5 1 6 -40.98959 -0.00000 - 64 Torsion 4 5 1 7 -115.09539 0.00000 - 65 Torsion 4 6 1 5 34.56814 0.00000 - 66 Torsion 4 6 1 7 122.91504 -0.00000 - 67 Torsion 4 6 2 7 83.15394 0.00000 - 68 Torsion 5 1 2 6 54.66202 0.00000 - 69 Torsion 5 1 2 7 -66.18152 0.00000 - 70 Torsion 5 1 4 6 -120.83690 0.00000 - 71 Torsion 5 1 6 8 119.20977 0.00001 - 72 Torsion 5 4 1 6 120.83690 -0.00000 - 73 Torsion 5 4 1 7 66.16557 -0.00000 - 74 Torsion 5 4 6 8 106.94973 0.00000 - 75 Torsion 6 1 2 7 -120.84354 0.00000 - 76 Torsion 6 2 1 7 120.84354 -0.00000 - 77 Torsion 6 4 1 7 -54.67133 0.00000 - 78 Torsion 7 1 6 8 -152.44332 0.00000 - 79 Torsion 7 2 6 8 -109.17872 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 27.8 - Time prior to 1st pass: 27.8 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9342193640 -5.19D+01 3.98D-05 5.64D-07 28.3 - 2.86D-05 5.57D-07 - d= 0,ls=0.0,diis 2 -31.9342197138 -3.50D-07 2.24D-05 2.27D-08 28.8 - 4.25D-06 1.31D-08 - d= 0,ls=0.0,diis 3 -31.9342196982 1.56D-08 1.56D-05 2.87D-08 29.3 - 2.47D-06 1.48D-08 - d= 0,ls=0.0,diis 4 -31.9342197426 -4.44D-08 2.96D-06 1.40D-09 29.8 - 6.09D-07 8.81D-10 - d= 0,ls=0.0,diis 5 -31.9342197449 -2.29D-09 2.91D-07 9.71D-12 30.2 - 5.80D-08 5.19D-12 + Time after variat. SCF: 261.2 + Time prior to 1st pass: 261.2 - Total DFT energy = -31.934219744902 - One electron energy = -78.884500276314 - Coulomb energy = 35.353430480295 - Exchange-Corr. energy = -8.392444075863 - Nuclear repulsion energy = 19.989294126980 + Total DFT energy = -31.934165101301 + One electron energy = -78.894179182448 + Coulomb energy = 35.358564426954 + Exchange-Corr. energy = -8.392586319576 + Nuclear repulsion energy = 19.994035973770 - Numeric. integr. density = 15.000000986021 + Numeric. integr. density = 14.999994642052 - Total iterative time = 2.5s + Total iterative time = 4.1s @@ -1696,65 +6824,6 @@ task dft frequencies Expectation value of S2: -------------------------- = 0.7511 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-9.5D-07 hess= 1.2D-07 energy= -31.934220 mode=accept - new step= 1.00 predicted energy= -31.934220 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 5 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.13071375 0.96043864 1.42190494 - 2 h 1.0000 -1.36527453 0.16825667 0.52178864 - 3 h 1.0000 -0.59038263 -3.11320756 -0.94511812 - 4 h 1.0000 1.35444317 -0.20410481 0.51753317 - 5 li 3.0000 2.08207981 0.97783781 -0.72794708 - 6 li 3.0000 -0.17672816 -1.25757092 0.09634400 - 7 li 3.0000 -1.75028005 1.50429728 -0.72160990 - 8 h 1.0000 -0.24699840 -3.37192519 -0.30044635 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9892941270 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0172790126 0.0643027195 -0.0003152089 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934219744902 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -1764,13096 +6833,45 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.247013 1.814966 2.687011 0.000013 -0.000010 0.000025 - 2 h -2.579995 0.317959 0.986038 0.000018 -0.000061 0.000035 - 3 h -1.115661 -5.883109 -1.786014 0.000053 -0.000142 -0.000091 - 4 h 2.559526 -0.385702 0.977996 -0.000005 0.000008 -0.000010 - 5 li 3.934560 1.847846 -1.375621 0.000001 0.000013 -0.000009 - 6 li -0.333968 -2.376464 0.182064 0.000013 0.000131 0.000043 - 7 li -3.307550 2.842710 -1.363645 -0.000002 0.000010 -0.000025 - 8 h -0.466759 -6.372015 -0.567761 -0.000092 0.000051 0.000032 - - no constraints, skipping 0.000000000000000E+000 + 1 li 0.018948 -1.783275 2.706570 0.000036 -0.000014 0.000072 + 2 h -2.594347 0.045749 0.984550 -0.000055 -0.000051 -0.000175 + 3 h -0.055571 5.922488 -1.947428 0.000000 0.000000 0.000000 + 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 + 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 + 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -31.93421974 -8.4D-07 0.00012 0.00002 0.00209 0.00705 31.6 - + atom: 3 xyz: 1(+) wall time: 268.5 date: Fri Apr 8 13:04:33 2022 - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91722 0.00000 - 2 Stretch 1 4 1.91613 -0.00001 - 3 Stretch 1 5 2.90345 0.00000 - 4 Stretch 1 6 2.60215 -0.00001 - 5 Stretch 1 7 2.90320 0.00001 - 6 Stretch 2 6 1.90437 -0.00003 - 7 Stretch 2 7 1.86528 0.00002 - 8 Stretch 3 8 0.77489 0.00000 - 9 Stretch 4 5 1.86485 0.00001 - 10 Stretch 4 6 1.90570 0.00000 - 11 Stretch 6 8 2.15241 0.00010 - 12 Bend 1 2 6 85.82853 0.00001 - 13 Bend 1 2 7 100.25693 -0.00000 - 14 Bend 1 4 5 100.32396 0.00000 - 15 Bend 1 4 6 85.82224 -0.00000 - 16 Bend 1 5 4 40.48634 -0.00000 - 17 Bend 1 6 8 159.23933 -0.00000 - 18 Bend 1 6 2 47.29297 0.00001 - 19 Bend 1 6 4 47.25719 -0.00000 - 20 Bend 1 7 2 40.52870 -0.00000 - 21 Bend 2 1 4 91.46801 -0.00001 - 22 Bend 2 1 5 100.32694 -0.00000 - 23 Bend 2 1 6 46.87849 -0.00001 - 24 Bend 2 1 7 39.21437 0.00000 - 25 Bend 2 6 8 139.13762 -0.00001 - 26 Bend 2 6 4 92.18893 0.00000 - 27 Bend 3 8 6 80.78505 0.00012 - 28 Bend 4 1 5 39.18970 0.00000 - 29 Bend 4 1 6 46.92058 0.00001 - 30 Bend 4 1 7 100.32071 -0.00001 - 31 Bend 4 6 8 127.58945 0.00000 - 32 Bend 5 1 6 72.98170 0.00001 - 33 Bend 5 1 7 83.54807 -0.00001 - 34 Bend 5 4 6 121.08146 -0.00000 - 35 Bend 6 1 7 72.96328 -0.00001 - 36 Bend 6 2 7 121.07627 -0.00000 - 37 Torsion 1 2 6 8 151.40542 -0.00000 - 38 Torsion 1 2 6 4 -16.34616 0.00000 - 39 Torsion 1 4 6 8 -153.55608 0.00001 - 40 Torsion 1 4 6 2 16.35586 0.00000 - 41 Torsion 1 5 4 6 91.33764 -0.00000 - 42 Torsion 1 6 8 3 167.28825 0.00002 - 43 Torsion 1 6 2 7 99.46798 -0.00000 - 44 Torsion 1 6 4 5 -99.54264 -0.00000 - 45 Torsion 1 7 2 6 -91.30338 -0.00000 - 46 Torsion 2 1 4 5 104.61696 0.00000 - 47 Torsion 2 1 4 6 -16.23648 0.00000 - 48 Torsion 2 1 5 4 -79.49677 0.00001 - 49 Torsion 2 1 6 8 -117.94731 0.00001 - 50 Torsion 2 1 6 4 157.48404 0.00000 - 51 Torsion 2 6 8 3 70.12269 0.00002 - 52 Torsion 2 6 1 4 -157.48404 -0.00000 - 53 Torsion 2 6 1 5 -122.92134 0.00000 - 54 Torsion 2 6 1 7 -34.58982 -0.00001 - 55 Torsion 2 6 4 5 -83.18678 -0.00000 - 56 Torsion 2 7 1 4 79.51493 -0.00000 - 57 Torsion 2 7 1 5 115.08357 0.00000 - 58 Torsion 2 7 1 6 40.95074 -0.00001 - 59 Torsion 3 8 6 4 -125.39500 0.00002 - 60 Torsion 4 1 2 6 16.24795 0.00000 - 61 Torsion 4 1 2 7 -104.59970 0.00000 - 62 Torsion 4 1 6 8 84.56865 0.00001 - 63 Torsion 4 5 1 6 -40.97703 -0.00000 - 64 Torsion 4 5 1 7 -115.09003 0.00000 - 65 Torsion 4 6 1 5 34.56270 0.00000 - 66 Torsion 4 6 1 7 122.89422 -0.00000 - 67 Torsion 4 6 2 7 83.12182 0.00000 - 68 Torsion 5 1 2 6 54.67417 0.00000 - 69 Torsion 5 1 2 7 -66.17347 0.00000 - 70 Torsion 5 1 4 6 -120.85344 0.00000 - 71 Torsion 5 1 6 8 119.13135 0.00001 - 72 Torsion 5 4 1 6 120.85344 -0.00000 - 73 Torsion 5 4 1 7 66.16406 -0.00000 - 74 Torsion 5 4 6 8 106.90128 0.00000 - 75 Torsion 6 1 2 7 -120.84765 0.00000 - 76 Torsion 6 2 1 7 120.84765 -0.00000 - 77 Torsion 6 4 1 7 -54.68938 0.00000 - 78 Torsion 7 1 6 8 -152.53713 0.00000 - 79 Torsion 7 2 6 8 -109.12660 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 31.7 - Time prior to 1st pass: 31.7 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9342119042 -5.19D+01 1.80D-04 1.78D-05 32.2 - 1.13D-04 1.76D-05 - d= 0,ls=0.0,diis 2 -31.9342230614 -1.12D-05 1.10D-04 5.90D-07 32.7 - 1.99D-05 3.46D-07 - d= 0,ls=0.0,diis 3 -31.9342227135 3.48D-07 7.84D-05 7.15D-07 33.2 - 1.23D-05 3.60D-07 - d= 0,ls=0.0,diis 4 -31.9342238049 -1.09D-06 1.60D-05 4.17D-08 33.7 - 3.15D-06 2.65D-08 - d= 0,ls=0.0,diis 5 -31.9342238738 -6.89D-08 1.58D-06 2.86D-10 34.2 - 3.00D-07 1.48D-10 - d= 0,ls=0.0,diis 6 -31.9342238741 -3.01D-10 5.01D-07 2.96D-11 34.7 - 1.05D-07 1.71D-11 - - - Total DFT energy = -31.934223874066 - One electron energy = -78.903746430847 - Coulomb energy = 35.362743173721 - Exchange-Corr. energy = -8.392765935941 - Nuclear repulsion energy = 19.999545319002 - - Numeric. integr. density = 15.000000740808 - - Total iterative time = 3.0s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-6.1D-06 hess= 2.0D-06 energy= -31.934224 mode=accept - new step= 1.00 predicted energy= -31.934224 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 6 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.12878958 0.95843599 1.42177841 - 2 h 1.0000 -1.36442487 0.16309014 0.51874577 - 3 h 1.0000 -0.61080121 -3.11124857 -0.93541467 - 4 h 1.0000 1.35593791 -0.20438755 0.51795891 - 5 li 3.0000 2.08276085 0.98062583 -0.72504575 - 6 li 3.0000 -0.17275226 -1.26045233 0.09643032 - 7 li 3.0000 -1.74804303 1.50016820 -0.72471286 - 8 h 1.0000 -0.23389399 -3.36220979 -0.30729084 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9995453190 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0360620676 0.0407752288 -0.0012292380 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934223874066 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.243377 1.811181 2.686772 0.000008 0.000001 0.000037 - 2 h -2.578389 0.308196 0.980287 0.000015 -0.000109 0.000028 - 3 h -1.154247 -5.879407 -1.767677 0.000204 -0.000263 0.000158 - 4 h 2.562351 -0.386236 0.978800 -0.000004 -0.000005 -0.000036 - 5 li 3.935847 1.853114 -1.370138 -0.000003 0.000016 -0.000005 - 6 li -0.326454 -2.381910 0.182227 0.000035 0.000023 0.000052 - 7 li -3.303322 2.834907 -1.369509 0.000007 0.000020 -0.000035 - 8 h -0.441996 -6.353655 -0.580695 -0.000262 0.000316 -0.000199 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -31.93422387 -4.1D-06 0.00032 0.00004 0.01186 0.03807 36.0 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91774 0.00001 - 2 Stretch 1 4 1.91701 -0.00001 - 3 Stretch 1 5 2.90299 0.00000 - 4 Stretch 1 6 2.60210 -0.00002 - 5 Stretch 1 7 2.90231 0.00002 - 6 Stretch 2 6 1.90392 -0.00004 - 7 Stretch 2 7 1.86578 0.00002 - 8 Stretch 3 8 0.77433 -0.00032 - 9 Stretch 4 5 1.86483 0.00001 - 10 Stretch 4 6 1.90522 -0.00000 - 11 Stretch 6 8 2.14105 -0.00004 - 12 Bend 1 2 6 85.82454 0.00001 - 13 Bend 1 2 7 100.17795 -0.00001 - 14 Bend 1 4 5 100.27083 0.00000 - 15 Bend 1 4 6 85.80886 -0.00001 - 16 Bend 1 5 4 40.52477 -0.00000 - 17 Bend 1 6 8 159.46021 -0.00000 - 18 Bend 1 6 2 47.31064 0.00001 - 19 Bend 1 6 4 47.28583 0.00000 - 20 Bend 1 7 2 40.56920 0.00000 - 21 Bend 2 1 4 91.42415 -0.00001 - 22 Bend 2 1 5 100.31328 -0.00001 - 23 Bend 2 1 6 46.86482 -0.00002 - 24 Bend 2 1 7 39.25285 0.00001 - 25 Bend 2 6 8 139.28112 -0.00001 - 26 Bend 2 6 4 92.21707 0.00001 - 27 Bend 3 8 6 81.29802 0.00014 - 28 Bend 4 1 5 39.20440 0.00000 - 29 Bend 4 1 6 46.90531 0.00001 - 30 Bend 4 1 7 100.28154 -0.00001 - 31 Bend 4 6 8 127.49992 0.00000 - 32 Bend 5 1 6 73.01342 0.00001 - 33 Bend 5 1 7 83.50613 -0.00001 - 34 Bend 5 4 6 121.16372 0.00000 - 35 Bend 6 1 7 72.99424 -0.00001 - 36 Bend 6 2 7 121.10991 -0.00000 - 37 Torsion 1 2 6 8 151.78856 0.00000 - 38 Torsion 1 2 6 4 -16.40988 -0.00000 - 39 Torsion 1 4 6 8 -153.90181 0.00000 - 40 Torsion 1 4 6 2 16.41663 0.00000 - 41 Torsion 1 5 4 6 91.30558 -0.00001 - 42 Torsion 1 6 8 3 164.92308 0.00002 - 43 Torsion 1 6 2 7 99.37422 -0.00000 - 44 Torsion 1 6 4 5 -99.47476 0.00000 - 45 Torsion 1 7 2 6 -91.25722 -0.00000 - 46 Torsion 2 1 4 5 104.64595 0.00000 - 47 Torsion 2 1 4 6 -16.28763 0.00001 - 48 Torsion 2 1 5 4 -79.44862 0.00001 - 49 Torsion 2 1 6 8 -118.48541 0.00001 - 50 Torsion 2 1 6 4 157.40543 0.00000 - 51 Torsion 2 6 8 3 66.95842 0.00002 - 52 Torsion 2 6 1 4 -157.40543 -0.00000 - 53 Torsion 2 6 1 5 -122.87001 0.00000 - 54 Torsion 2 6 1 7 -34.60270 -0.00001 - 55 Torsion 2 6 4 5 -83.05813 0.00000 - 56 Torsion 2 7 1 4 79.50921 -0.00000 - 57 Torsion 2 7 1 5 115.09201 -0.00000 - 58 Torsion 2 7 1 6 40.91497 -0.00001 - 59 Torsion 3 8 6 4 -127.96940 0.00002 - 60 Torsion 4 1 2 6 16.29871 0.00000 - 61 Torsion 4 1 2 7 -104.58068 0.00000 - 62 Torsion 4 1 6 8 84.10916 0.00001 - 63 Torsion 4 5 1 6 -40.91463 -0.00000 - 64 Torsion 4 5 1 7 -115.07101 0.00000 - 65 Torsion 4 6 1 5 34.53542 0.00000 - 66 Torsion 4 6 1 7 122.80273 -0.00001 - 67 Torsion 4 6 2 7 82.96434 -0.00000 - 68 Torsion 5 1 2 6 54.73126 0.00000 - 69 Torsion 5 1 2 7 -66.14813 0.00000 - 70 Torsion 5 1 4 6 -120.93357 0.00000 - 71 Torsion 5 1 6 8 118.64458 0.00001 - 72 Torsion 5 4 1 6 120.93357 -0.00000 - 73 Torsion 5 4 1 7 66.15732 -0.00000 - 74 Torsion 5 4 6 8 106.62343 0.00000 - 75 Torsion 6 1 2 7 -120.87938 0.00000 - 76 Torsion 6 2 1 7 120.87938 -0.00000 - 77 Torsion 6 4 1 7 -54.77625 -0.00000 - 78 Torsion 7 1 6 8 -153.08812 0.00000 - 79 Torsion 7 2 6 8 -108.83722 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 36.1 - Time prior to 1st pass: 36.1 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9342189818 -5.19D+01 1.29D-04 1.17D-05 36.7 - 7.12D-05 1.16D-05 - d= 0,ls=0.0,diis 2 -31.9342264146 -7.43D-06 7.39D-05 3.11D-07 37.2 - 1.32D-05 1.98D-07 - d= 0,ls=0.0,diis 3 -31.9342263318 8.28D-08 5.53D-05 3.19D-07 37.6 - 8.62D-06 1.59D-07 - d= 0,ls=0.0,diis 4 -31.9342267980 -4.66D-07 1.34D-05 3.00D-08 38.1 - 2.55D-06 1.88D-08 - d= 0,ls=0.0,diis 5 -31.9342268483 -5.03D-08 1.13D-06 1.68D-10 38.6 - 2.10D-07 8.45D-11 - d= 0,ls=0.0,diis 6 -31.9342268485 -1.76D-10 3.30D-07 1.17D-11 39.1 - 7.11D-08 7.12D-12 - - - Total DFT energy = -31.934226848507 - One electron energy = -78.921627014234 - Coulomb energy = 35.371365917391 - Exchange-Corr. energy = -8.392959722899 - Nuclear repulsion energy = 20.008993971235 - - Numeric. integr. density = 15.000000501953 - - Total iterative time = 3.0s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-4.1D-06 hess= 1.1D-06 energy= -31.934227 mode=accept - new step= 1.00 predicted energy= -31.934227 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 7 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.12707240 0.95632303 1.42139220 - 2 h 1.0000 -1.36400415 0.15905957 0.51598733 - 3 h 1.0000 -0.62638971 -3.10665110 -0.92568648 - 4 h 1.0000 1.35695942 -0.20510880 0.51823057 - 5 li 3.0000 2.08347678 0.98202227 -0.72277189 - 6 li 3.0000 -0.16968251 -1.26308508 0.09577944 - 7 li 3.0000 -1.74682449 1.49694821 -0.72701291 - 8 h 1.0000 -0.22303477 -3.35548617 -0.31346896 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 20.0089939712 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0484853342 0.0159469500 -0.0052478779 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934226848507 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.240132 1.807188 2.686042 0.000001 0.000006 0.000043 - 2 h -2.577594 0.300579 0.975075 0.000003 -0.000125 0.000021 - 3 h -1.183705 -5.870719 -1.749294 0.000238 -0.000222 0.000194 - 4 h 2.564281 -0.387599 0.979314 -0.000001 -0.000011 -0.000053 - 5 li 3.937200 1.855753 -1.365841 -0.000007 0.000013 -0.000001 - 6 li -0.320653 -2.386885 0.180997 0.000051 -0.000099 0.000023 - 7 li -3.301020 2.828822 -1.373855 0.000012 0.000023 -0.000035 - 8 h -0.421475 -6.340949 -0.592370 -0.000297 0.000414 -0.000191 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -31.93422685 -3.0D-06 0.00035 0.00005 0.00971 0.02909 40.4 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91799 0.00001 - 2 Stretch 1 4 1.91761 -0.00001 - 3 Stretch 1 5 2.90269 0.00000 - 4 Stretch 1 6 2.60213 -0.00002 - 5 Stretch 1 7 2.90162 0.00002 - 6 Stretch 2 6 1.90407 -0.00005 - 7 Stretch 2 7 1.86589 0.00002 - 8 Stretch 3 8 0.77423 -0.00035 - 9 Stretch 4 5 1.86472 0.00000 - 10 Stretch 4 6 1.90484 -0.00001 - 11 Stretch 6 8 2.13271 -0.00019 - 12 Bend 1 2 6 85.81451 0.00000 - 13 Bend 1 2 7 100.13231 -0.00001 - 14 Bend 1 4 5 100.23850 0.00000 - 15 Bend 1 4 6 85.80366 -0.00001 - 16 Bend 1 5 4 40.55018 -0.00000 - 17 Bend 1 6 8 159.62033 -0.00000 - 18 Bend 1 6 2 47.31733 0.00001 - 19 Bend 1 6 4 47.30422 0.00000 - 20 Bend 1 7 2 40.59426 0.00000 - 21 Bend 2 1 4 91.40469 -0.00001 - 22 Bend 2 1 5 100.30887 -0.00001 - 23 Bend 2 1 6 46.86817 -0.00002 - 24 Bend 2 1 7 39.27343 0.00001 - 25 Bend 2 6 8 139.41457 -0.00002 - 26 Bend 2 6 4 92.23096 0.00002 - 27 Bend 3 8 6 81.34101 0.00010 - 28 Bend 4 1 5 39.21132 0.00000 - 29 Bend 4 1 6 46.89212 0.00000 - 30 Bend 4 1 7 100.27209 -0.00001 - 31 Bend 4 6 8 127.41058 0.00000 - 32 Bend 5 1 6 73.02868 0.00000 - 33 Bend 5 1 7 83.49404 -0.00001 - 34 Bend 5 4 6 121.21497 0.00000 - 35 Bend 6 1 7 73.02658 -0.00001 - 36 Bend 6 2 7 121.14583 -0.00000 - 37 Torsion 1 2 6 8 152.07178 0.00001 - 38 Torsion 1 2 6 4 -16.44963 -0.00000 - 39 Torsion 1 4 6 8 -154.16606 0.00000 - 40 Torsion 1 4 6 2 16.45320 0.00000 - 41 Torsion 1 5 4 6 91.28969 -0.00001 - 42 Torsion 1 6 8 3 163.01307 0.00001 - 43 Torsion 1 6 2 7 99.31579 -0.00001 - 44 Torsion 1 6 4 5 -99.43518 0.00000 - 45 Torsion 1 7 2 6 -91.22450 0.00000 - 46 Torsion 2 1 4 5 104.66135 0.00000 - 47 Torsion 2 1 4 6 -16.32271 0.00001 - 48 Torsion 2 1 5 4 -79.42531 0.00001 - 49 Torsion 2 1 6 8 -118.95506 0.00001 - 50 Torsion 2 1 6 4 157.35657 0.00000 - 51 Torsion 2 6 8 3 64.39146 0.00002 - 52 Torsion 2 6 1 4 -157.35657 -0.00000 - 53 Torsion 2 6 1 5 -122.83935 0.00000 - 54 Torsion 2 6 1 7 -34.59928 -0.00001 - 55 Torsion 2 6 4 5 -82.98198 0.00001 - 56 Torsion 2 7 1 4 79.49796 -0.00000 - 57 Torsion 2 7 1 5 115.08701 -0.00000 - 58 Torsion 2 7 1 6 40.89158 -0.00001 - 59 Torsion 3 8 6 4 -130.10656 0.00003 - 60 Torsion 4 1 2 6 16.32928 0.00000 - 61 Torsion 4 1 2 7 -104.58395 0.00000 - 62 Torsion 4 1 6 8 83.68838 0.00001 - 63 Torsion 4 5 1 6 -40.87367 -0.00000 - 64 Torsion 4 5 1 7 -115.06684 0.00001 - 65 Torsion 4 6 1 5 34.51722 0.00000 - 66 Torsion 4 6 1 7 122.75728 -0.00001 - 67 Torsion 4 6 2 7 82.86615 -0.00001 - 68 Torsion 5 1 2 6 54.76473 -0.00000 - 69 Torsion 5 1 2 7 -66.14850 0.00000 - 70 Torsion 5 1 4 6 -120.98406 0.00000 - 71 Torsion 5 1 6 8 118.20560 0.00001 - 72 Torsion 5 4 1 6 120.98406 -0.00000 - 73 Torsion 5 4 1 7 66.15474 -0.00000 - 74 Torsion 5 4 6 8 106.39875 0.00000 - 75 Torsion 6 1 2 7 -120.91323 0.00000 - 76 Torsion 6 2 1 7 120.91323 -0.00000 - 77 Torsion 6 4 1 7 -54.82932 -0.00000 - 78 Torsion 7 1 6 8 -153.55434 0.00000 - 79 Torsion 7 2 6 8 -108.61243 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 40.5 - Time prior to 1st pass: 40.5 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9342222286 -5.20D+01 1.41D-04 1.13D-05 41.1 - 9.00D-05 1.11D-05 - d= 0,ls=0.0,diis 2 -31.9342294583 -7.23D-06 5.73D-05 2.31D-07 41.6 - 1.15D-05 1.63D-07 - d= 0,ls=0.0,diis 3 -31.9342294843 -2.60D-08 4.53D-05 1.85D-07 42.1 - 7.06D-06 9.14D-08 - d= 0,ls=0.0,diis 4 -31.9342297322 -2.48D-07 1.34D-05 2.99D-08 42.6 - 2.48D-06 1.82D-08 - d= 0,ls=0.0,diis 5 -31.9342297828 -5.06D-08 1.01D-06 1.43D-10 43.1 - 1.97D-07 7.28D-11 - d= 0,ls=0.0,diis 6 -31.9342297829 -1.50D-10 2.44D-07 9.11D-12 43.6 - 6.57D-08 6.43D-12 - - - Total DFT energy = -31.934229782916 - One electron energy = -78.937985212817 - Coulomb energy = 35.379236430820 - Exchange-Corr. energy = -8.393058880488 - Nuclear repulsion energy = 20.017577879569 - - Numeric. integr. density = 15.000000214304 - - Total iterative time = 3.1s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-4.2D-06 hess= 1.3D-06 energy= -31.934230 mode=accept - new step= 1.00 predicted energy= -31.934230 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 8 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.12530871 0.95411834 1.42080005 - 2 h 1.0000 -1.36382848 0.15573170 0.51312233 - 3 h 1.0000 -0.64075643 -3.10051264 -0.91474368 - 4 h 1.0000 1.35775658 -0.20599381 0.51852371 - 5 li 3.0000 2.08441853 0.98279665 -0.72055351 - 6 li 3.0000 -0.16690396 -1.26559897 0.09445800 - 7 li 3.0000 -1.74622698 1.49436114 -0.72891711 - 8 h 1.0000 -0.21219499 -3.35088049 -0.32024050 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 20.0175778796 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0581384609 -0.0087376381 -0.0112927165 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934229782916 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.236799 1.803022 2.684923 -0.000008 0.000005 0.000045 - 2 h -2.577262 0.294290 0.969661 -0.000015 -0.000113 0.000012 - 3 h -1.210854 -5.859119 -1.728615 0.000167 -0.000065 0.000089 - 4 h 2.565788 -0.389272 0.979868 0.000004 -0.000010 -0.000064 - 5 li 3.938980 1.857216 -1.361649 -0.000011 0.000004 0.000003 - 6 li -0.315403 -2.391635 0.178500 0.000064 -0.000233 -0.000034 - 7 li -3.299890 2.823933 -1.377454 0.000013 0.000020 -0.000027 - 8 h -0.400990 -6.332246 -0.605167 -0.000213 0.000392 -0.000025 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -31.93422978 -2.9D-06 0.00033 0.00004 0.00952 0.02676 44.8 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91803 0.00001 - 2 Stretch 1 4 1.91804 -0.00000 - 3 Stretch 1 5 2.90247 -0.00000 - 4 Stretch 1 6 2.60225 -0.00002 - 5 Stretch 1 7 2.90100 0.00001 - 6 Stretch 2 6 1.90475 -0.00004 - 7 Stretch 2 7 1.86570 0.00002 - 8 Stretch 3 8 0.77446 -0.00018 - 9 Stretch 4 5 1.86456 -0.00000 - 10 Stretch 4 6 1.90452 -0.00001 - 11 Stretch 6 8 2.12660 -0.00033 - 12 Bend 1 2 6 85.79945 0.00000 - 13 Bend 1 2 7 100.10861 -0.00001 - 14 Bend 1 4 5 100.21830 0.00000 - 15 Bend 1 4 6 85.80560 -0.00001 - 16 Bend 1 5 4 40.56800 -0.00000 - 17 Bend 1 6 8 159.75299 -0.00000 - 18 Bend 1 6 2 47.31436 0.00001 - 19 Bend 1 6 4 47.31536 0.00001 - 20 Bend 1 7 2 40.60933 0.00000 - 21 Bend 2 1 4 91.40323 -0.00001 - 22 Bend 2 1 5 100.31282 -0.00001 - 23 Bend 2 1 6 46.88619 -0.00001 - 24 Bend 2 1 7 39.28206 0.00000 - 25 Bend 2 6 8 139.56857 -0.00002 - 26 Bend 2 6 4 92.23250 0.00002 - 27 Bend 3 8 6 81.05294 0.00001 - 28 Bend 4 1 5 39.21369 -0.00000 - 29 Bend 4 1 6 46.87904 0.00000 - 30 Bend 4 1 7 100.28718 -0.00001 - 31 Bend 4 6 8 127.30262 -0.00000 - 32 Bend 5 1 6 73.03362 -0.00000 - 33 Bend 5 1 7 83.50633 -0.00001 - 34 Bend 5 4 6 121.24822 -0.00000 - 35 Bend 6 1 7 73.06500 -0.00001 - 36 Bend 6 2 7 121.18928 -0.00000 - 37 Torsion 1 2 6 8 152.31361 0.00001 - 38 Torsion 1 2 6 4 -16.47408 -0.00000 - 39 Torsion 1 4 6 8 -154.40439 0.00000 - 40 Torsion 1 4 6 2 16.47381 0.00000 - 41 Torsion 1 5 4 6 91.28611 -0.00001 - 42 Torsion 1 6 8 3 161.16426 0.00001 - 43 Torsion 1 6 2 7 99.28011 -0.00001 - 44 Torsion 1 6 4 5 -99.41360 0.00000 - 45 Torsion 1 7 2 6 -91.20056 0.00000 - 46 Torsion 2 1 4 5 104.66884 0.00000 - 47 Torsion 2 1 4 6 -16.34887 0.00000 - 48 Torsion 2 1 5 4 -79.41884 0.00001 - 49 Torsion 2 1 6 8 -119.45664 0.00001 - 50 Torsion 2 1 6 4 157.32634 -0.00000 - 51 Torsion 2 6 8 3 61.88930 0.00002 - 52 Torsion 2 6 1 4 -157.32634 0.00000 - 53 Torsion 2 6 1 5 -122.82206 -0.00000 - 54 Torsion 2 6 1 7 -34.58147 -0.00001 - 55 Torsion 2 6 4 5 -82.93979 0.00001 - 56 Torsion 2 7 1 4 79.47986 -0.00000 - 57 Torsion 2 7 1 5 115.07056 -0.00000 - 58 Torsion 2 7 1 6 40.87469 -0.00001 - 59 Torsion 3 8 6 4 -132.24895 0.00003 - 60 Torsion 4 1 2 6 16.34691 0.00000 - 61 Torsion 4 1 2 7 -104.60749 0.00000 - 62 Torsion 4 1 6 8 83.21702 0.00001 - 63 Torsion 4 5 1 6 -40.84429 -0.00000 - 64 Torsion 4 5 1 7 -115.07398 0.00001 - 65 Torsion 4 6 1 5 34.50428 -0.00000 - 66 Torsion 4 6 1 7 122.74486 -0.00001 - 67 Torsion 4 6 2 7 82.80602 -0.00001 - 68 Torsion 5 1 2 6 54.78368 -0.00000 - 69 Torsion 5 1 2 7 -66.17072 0.00000 - 70 Torsion 5 1 4 6 -121.01772 0.00000 - 71 Torsion 5 1 6 8 117.72130 0.00001 - 72 Torsion 5 4 1 6 121.01772 -0.00000 - 73 Torsion 5 4 1 7 66.15654 -0.00000 - 74 Torsion 5 4 6 8 106.18201 0.00000 - 75 Torsion 6 1 2 7 -120.95439 0.00000 - 76 Torsion 6 2 1 7 120.95439 -0.00000 - 77 Torsion 6 4 1 7 -54.86118 -0.00000 - 78 Torsion 7 1 6 8 -154.03811 0.00001 - 79 Torsion 7 2 6 8 -108.40629 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 44.9 - Time prior to 1st pass: 44.9 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9342273714 -5.20D+01 1.37D-04 8.18D-06 45.5 - 9.24D-05 8.04D-06 - d= 0,ls=0.0,diis 2 -31.9342325459 -5.17D-06 4.23D-05 1.32D-07 46.0 - 9.62D-06 9.65D-08 - d= 0,ls=0.0,diis 3 -31.9342325820 -3.61D-08 3.34D-05 9.45D-08 46.5 - 5.33D-06 4.63D-08 - d= 0,ls=0.0,diis 4 -31.9342327032 -1.21D-07 1.06D-05 1.91D-08 46.9 - 1.97D-06 1.15D-08 - d= 0,ls=0.0,diis 5 -31.9342327353 -3.21D-08 8.81D-07 9.65D-11 47.4 - 1.77D-07 4.97D-11 - d= 0,ls=0.0,diis 6 -31.9342327354 -1.06D-10 1.81D-07 8.84D-12 47.9 - 6.27D-08 6.81D-12 - - - Total DFT energy = -31.934232735401 - One electron energy = -78.946207620960 - Coulomb energy = 35.383161475640 - Exchange-Corr. energy = -8.393045806233 - Nuclear repulsion energy = 20.021859216152 - - Numeric. integr. density = 14.999999951387 - - Total iterative time = 3.0s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-3.7D-06 hess= 7.7D-07 energy= -31.934233 mode=accept - new step= 1.00 predicted energy= -31.934233 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 9 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.12383691 0.95261015 1.42027539 - 2 h 1.0000 -1.36376664 0.15391103 0.51069606 - 3 h 1.0000 -0.65273763 -3.09643492 -0.90478064 - 4 h 1.0000 1.35829302 -0.20641874 0.51890196 - 5 li 3.0000 2.08549774 0.98356285 -0.71850328 - 6 li 3.0000 -0.16476383 -1.26717754 0.09286713 - 7 li 3.0000 -1.74603258 1.49319608 -0.73013403 - 8 h 1.0000 -0.20275402 -3.34922699 -0.32687330 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 20.0218592162 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0654779450 -0.0219113657 -0.0161387876 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934232735401 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.234018 1.800172 2.683931 -0.000018 0.000001 0.000043 - 2 h -2.577145 0.290850 0.965076 -0.000034 -0.000081 0.000007 - 3 h -1.233495 -5.851414 -1.709787 0.000040 0.000108 -0.000067 - 4 h 2.566802 -0.390075 0.980583 0.000009 -0.000002 -0.000065 - 5 li 3.941019 1.858664 -1.357774 -0.000013 -0.000006 0.000006 - 6 li -0.311358 -2.394618 0.175493 0.000076 -0.000326 -0.000088 - 7 li -3.299523 2.821731 -1.379753 0.000012 0.000012 -0.000014 - 8 h -0.383150 -6.329121 -0.617701 -0.000072 0.000295 0.000178 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -31.93423274 -3.0D-06 0.00042 0.00005 0.00798 0.02232 49.2 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91787 0.00001 - 2 Stretch 1 4 1.91826 0.00000 - 3 Stretch 1 5 2.90232 -0.00000 - 4 Stretch 1 6 2.60245 -0.00001 - 5 Stretch 1 7 2.90050 0.00001 - 6 Stretch 2 6 1.90570 -0.00003 - 7 Stretch 2 7 1.86533 0.00001 - 8 Stretch 3 8 0.77483 0.00006 - 9 Stretch 4 5 1.86442 -0.00001 - 10 Stretch 4 6 1.90432 -0.00001 - 11 Stretch 6 8 2.12428 -0.00042 - 12 Bend 1 2 6 85.78595 -0.00000 - 13 Bend 1 2 7 100.10390 -0.00000 - 14 Bend 1 4 5 100.20834 0.00000 - 15 Bend 1 4 6 85.81347 -0.00001 - 16 Bend 1 5 4 40.57754 0.00000 - 17 Bend 1 6 8 159.84620 0.00000 - 18 Bend 1 6 2 47.30334 0.00001 - 19 Bend 1 6 4 47.31806 0.00001 - 20 Bend 1 7 2 40.61440 0.00000 - 21 Bend 2 1 4 91.41418 -0.00001 - 22 Bend 2 1 5 100.32350 -0.00001 - 23 Bend 2 1 6 46.91070 -0.00001 - 24 Bend 2 1 7 39.28170 0.00000 - 25 Bend 2 6 8 139.72516 -0.00002 - 26 Bend 2 6 4 92.22206 0.00002 - 27 Bend 3 8 6 80.67650 -0.00007 - 28 Bend 4 1 5 39.21412 -0.00000 - 29 Bend 4 1 6 46.86847 -0.00000 - 30 Bend 4 1 7 100.31744 -0.00001 - 31 Bend 4 6 8 127.19033 -0.00000 - 32 Bend 5 1 6 73.03282 -0.00000 - 33 Bend 5 1 7 83.53447 -0.00001 - 34 Bend 5 4 6 121.26523 -0.00000 - 35 Bend 6 1 7 73.10167 -0.00001 - 36 Bend 6 2 7 121.23135 -0.00000 - 37 Torsion 1 2 6 8 152.49179 0.00001 - 38 Torsion 1 2 6 4 -16.48307 -0.00000 - 39 Torsion 1 4 6 8 -154.59324 0.00000 - 40 Torsion 1 4 6 2 16.47905 0.00000 - 41 Torsion 1 5 4 6 91.29264 -0.00001 - 42 Torsion 1 6 8 3 159.58619 0.00001 - 43 Torsion 1 6 2 7 99.26749 -0.00001 - 44 Torsion 1 6 4 5 -99.40713 0.00000 - 45 Torsion 1 7 2 6 -91.18972 0.00001 - 46 Torsion 2 1 4 5 104.67210 -0.00000 - 47 Torsion 2 1 4 6 -16.36398 0.00000 - 48 Torsion 2 1 5 4 -79.42325 0.00001 - 49 Torsion 2 1 6 8 -119.93333 0.00001 - 50 Torsion 2 1 6 4 157.31452 -0.00000 - 51 Torsion 2 6 8 3 59.73138 0.00002 - 52 Torsion 2 6 1 4 -157.31452 0.00000 - 53 Torsion 2 6 1 5 -122.81731 -0.00000 - 54 Torsion 2 6 1 7 -34.55677 -0.00000 - 55 Torsion 2 6 4 5 -82.92809 0.00000 - 56 Torsion 2 7 1 4 79.45894 -0.00000 - 57 Torsion 2 7 1 5 115.04977 -0.00000 - 58 Torsion 2 7 1 6 40.86390 -0.00000 - 59 Torsion 3 8 6 4 -134.14808 0.00003 - 60 Torsion 4 1 2 6 16.35238 0.00000 - 61 Torsion 4 1 2 7 -104.64244 0.00000 - 62 Torsion 4 1 6 8 82.75215 0.00002 - 63 Torsion 4 5 1 6 -40.82639 -0.00000 - 64 Torsion 4 5 1 7 -115.08645 0.00000 - 65 Torsion 4 6 1 5 34.49721 -0.00000 - 66 Torsion 4 6 1 7 122.75775 -0.00001 - 67 Torsion 4 6 2 7 82.78443 -0.00001 - 68 Torsion 5 1 2 6 54.79043 -0.00000 - 69 Torsion 5 1 2 7 -66.20439 -0.00000 - 70 Torsion 5 1 4 6 -121.03608 0.00000 - 71 Torsion 5 1 6 8 117.24936 0.00001 - 72 Torsion 5 4 1 6 121.03608 -0.00000 - 73 Torsion 5 4 1 7 66.16302 -0.00000 - 74 Torsion 5 4 6 8 105.99963 0.00000 - 75 Torsion 6 1 2 7 -120.99482 0.00000 - 76 Torsion 6 2 1 7 120.99482 -0.00000 - 77 Torsion 6 4 1 7 -54.87306 0.00000 - 78 Torsion 7 1 6 8 -154.49010 0.00001 - 79 Torsion 7 2 6 8 -108.24072 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 49.3 - Time prior to 1st pass: 49.3 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9342132933 -5.20D+01 3.09D-04 4.09D-05 49.8 - 1.81D-04 4.00D-05 - d= 0,ls=0.0,diis 2 -31.9342384947 -2.52D-05 1.06D-04 6.60D-07 50.3 - 2.14D-05 4.22D-07 - d= 0,ls=0.0,diis 3 -31.9342384343 6.04D-08 7.89D-05 6.25D-07 50.8 - 1.26D-05 2.99D-07 - d= 0,ls=0.0,diis 4 -31.9342393269 -8.93D-07 2.14D-05 7.85D-08 51.3 - 4.18D-06 4.96D-08 - d= 0,ls=0.0,diis 5 -31.9342394579 -1.31D-07 2.22D-06 5.56D-10 51.8 - 4.20D-07 2.52D-10 - d= 0,ls=0.0,diis 6 -31.9342394586 -6.33D-10 4.51D-07 6.24D-11 52.3 - 1.55D-07 4.70D-11 - - - Total DFT energy = -31.934239458551 - One electron energy = -78.953488944615 - Coulomb energy = 35.386563563469 - Exchange-Corr. energy = -8.392951216646 - Nuclear repulsion energy = 20.025637139240 - - Numeric. integr. density = 14.999999388013 - - Total iterative time = 3.0s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-8.5D-06 hess= 1.8D-06 energy= -31.934239 mode=downhill - new step= 2.41 predicted energy= -31.934243 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 10 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.11614185 0.94564017 1.41843049 - 2 h 1.0000 -1.36348643 0.14805161 0.49743310 - 3 h 1.0000 -0.71419781 -3.09090173 -0.84496892 - 4 h 1.0000 1.36036295 -0.20723010 0.52039601 - 5 li 3.0000 2.09192965 0.99078121 -0.70591762 - 6 li 3.0000 -0.15493248 -1.27228259 0.08174283 - 7 li 3.0000 -1.74392535 1.49318027 -0.73489190 - 8 h 1.0000 -0.15431942 -3.34321692 -0.36977471 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 20.0308579434 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1058252421 -0.0403266838 -0.0355705134 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 52.4 - Time prior to 1st pass: 52.4 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9341965490 -5.20D+01 4.64D-04 7.42D-05 52.9 - 2.57D-04 7.22D-05 - d= 0,ls=0.0,diis 2 -31.9342407241 -4.42D-05 1.48D-04 1.14D-06 53.4 - 2.90D-05 6.58D-07 - d= 0,ls=0.0,diis 3 -31.9342403136 4.10D-07 1.06D-04 1.25D-06 53.9 - 1.71D-05 5.90D-07 - d= 0,ls=0.0,diis 4 -31.9342421798 -1.87D-06 2.55D-05 1.13D-07 54.4 - 5.23D-06 7.36D-08 - d= 0,ls=0.0,diis 5 -31.9342423676 -1.88D-07 2.92D-06 1.02D-09 54.9 - 5.57D-07 4.47D-10 - d= 0,ls=0.0,diis 6 -31.9342423687 -1.15D-09 6.17D-07 1.21D-10 55.4 - 2.11D-07 9.16D-11 - - - Total DFT energy = -31.934242368712 - One electron energy = -78.963517673049 - Coulomb energy = 35.391235872497 - Exchange-Corr. energy = -8.392818511584 - Nuclear repulsion energy = 20.030857943425 - - Numeric. integr. density = 14.999998572711 - - Total iterative time = 3.0s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.219476 1.787001 2.680445 -0.000079 -0.000026 0.000027 - 2 h -2.576616 0.279777 0.940012 -0.000112 0.000109 -0.000003 - 3 h -1.349638 -5.840957 -1.596760 -0.000683 0.000788 -0.000578 - 4 h 2.570713 -0.391608 0.983406 0.000031 0.000049 -0.000056 - 5 li 3.953174 1.872305 -1.333991 -0.000016 -0.000056 0.000013 - 6 li -0.292780 -2.404265 0.154472 0.000135 -0.000670 -0.000303 - 7 li -3.295541 2.821702 -1.388744 0.000003 -0.000028 0.000055 - 8 h -0.291621 -6.317764 -0.698773 0.000721 -0.000167 0.000845 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -31.93424237 -9.6D-06 0.00110 0.00015 0.04314 0.11835 56.6 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91669 0.00001 - 2 Stretch 1 4 1.91929 0.00002 - 3 Stretch 1 5 2.90149 -0.00000 - 4 Stretch 1 6 2.60373 0.00001 - 5 Stretch 1 7 2.89766 -0.00001 - 6 Stretch 2 6 1.91069 0.00006 - 7 Stretch 2 7 1.86353 -0.00004 - 8 Stretch 3 8 0.77649 0.00110 - 9 Stretch 4 5 1.86394 -0.00003 - 10 Stretch 4 6 1.90338 -0.00001 - 11 Stretch 6 8 2.11958 -0.00066 - 12 Bend 1 2 6 85.73245 -0.00002 - 13 Bend 1 2 7 100.07790 0.00001 - 14 Bend 1 4 5 100.14862 0.00000 - 15 Bend 1 4 6 85.86259 0.00000 - 16 Bend 1 5 4 40.62717 0.00001 - 17 Bend 1 6 8 160.32274 0.00000 - 18 Bend 1 6 2 47.23042 -0.00001 - 19 Bend 1 6 4 47.32491 0.00001 - 20 Bend 1 7 2 40.63617 0.00000 - 21 Bend 2 1 4 91.47016 0.00001 - 22 Bend 2 1 5 100.38959 0.00000 - 23 Bend 2 1 6 47.03713 0.00003 - 24 Bend 2 1 7 39.28593 -0.00001 - 25 Bend 2 6 8 140.60838 -0.00000 - 26 Bend 2 6 4 92.14693 0.00000 - 27 Bend 3 8 6 79.20304 -0.00035 - 28 Bend 4 1 5 39.22421 -0.00001 - 29 Bend 4 1 6 46.81250 -0.00001 - 30 Bend 4 1 7 100.48247 0.00001 - 31 Bend 4 6 8 126.55374 0.00000 - 32 Bend 5 1 6 73.03878 -0.00002 - 33 Bend 5 1 7 83.69019 0.00001 - 34 Bend 5 4 6 121.36452 -0.00000 - 35 Bend 6 1 7 73.29938 0.00001 - 36 Bend 6 2 7 121.45519 0.00000 - 37 Torsion 1 2 6 8 153.47110 -0.00000 - 38 Torsion 1 2 6 4 -16.52406 -0.00001 - 39 Torsion 1 4 6 8 -155.61305 -0.00000 - 40 Torsion 1 4 6 2 16.49819 0.00000 - 41 Torsion 1 5 4 6 91.33355 0.00001 - 42 Torsion 1 6 8 3 150.83816 0.00001 - 43 Torsion 1 6 2 7 99.21004 -0.00000 - 44 Torsion 1 6 4 5 -99.36958 -0.00001 - 45 Torsion 1 7 2 6 -91.15295 0.00002 - 46 Torsion 2 1 4 5 104.70491 -0.00001 - 47 Torsion 2 1 4 6 -16.43884 -0.00001 - 48 Torsion 2 1 5 4 -79.43433 -0.00002 - 49 Torsion 2 1 6 8 -122.66960 0.00001 - 50 Torsion 2 1 6 4 157.25805 -0.00000 - 51 Torsion 2 6 8 3 47.67981 0.00002 - 52 Torsion 2 6 1 4 -157.25805 0.00000 - 53 Torsion 2 6 1 5 -122.79818 -0.00000 - 54 Torsion 2 6 1 7 -34.42888 0.00001 - 55 Torsion 2 6 4 5 -82.87139 -0.00001 - 56 Torsion 2 7 1 4 79.34121 0.00001 - 57 Torsion 2 7 1 5 114.94266 -0.00001 - 58 Torsion 2 7 1 6 40.80056 0.00002 - 59 Torsion 3 8 6 4 -144.80147 0.00003 - 60 Torsion 4 1 2 6 16.37699 0.00000 - 61 Torsion 4 1 2 7 -104.83597 0.00000 - 62 Torsion 4 1 6 8 80.07235 0.00002 - 63 Torsion 4 5 1 6 -40.72357 0.00000 - 64 Torsion 4 5 1 7 -115.14579 -0.00001 - 65 Torsion 4 6 1 5 34.45987 -0.00001 - 66 Torsion 4 6 1 7 122.82917 0.00001 - 67 Torsion 4 6 2 7 82.68598 -0.00001 - 68 Torsion 5 1 2 6 54.82762 -0.00001 - 69 Torsion 5 1 2 7 -66.38533 -0.00001 - 70 Torsion 5 1 4 6 -121.14374 0.00000 - 71 Torsion 5 1 6 8 114.53222 0.00001 - 72 Torsion 5 4 1 6 121.14374 -0.00000 - 73 Torsion 5 4 1 7 66.20812 -0.00000 - 74 Torsion 5 4 6 8 105.01738 -0.00001 - 75 Torsion 6 1 2 7 -121.21296 0.00000 - 76 Torsion 6 2 1 7 121.21296 -0.00000 - 77 Torsion 6 4 1 7 -54.93562 0.00000 - 78 Torsion 7 1 6 8 -157.09848 0.00003 - 79 Torsion 7 2 6 8 -107.31886 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 56.7 - Time prior to 1st pass: 56.7 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9342448253 -5.20D+01 1.89D-04 1.46D-05 57.3 - 7.86D-05 1.41D-05 - d= 0,ls=0.0,diis 2 -31.9342529776 -8.15D-06 7.77D-05 2.44D-07 57.8 - 1.27D-05 1.16D-07 - d= 0,ls=0.0,diis 3 -31.9342527195 2.58D-07 5.13D-05 3.70D-07 58.3 - 8.50D-06 1.84D-07 - d= 0,ls=0.0,diis 4 -31.9342533137 -5.94D-07 8.73D-06 1.20D-08 58.8 - 1.75D-06 7.77D-09 - d= 0,ls=0.0,diis 5 -31.9342533327 -1.89D-08 1.37D-06 2.57D-10 59.3 - 3.09D-07 1.31D-10 - d= 0,ls=0.0,diis 6 -31.9342533330 -3.32D-10 3.15D-07 3.11D-11 59.7 - 9.96D-08 2.32D-11 - - - Total DFT energy = -31.934253332983 - One electron energy = -78.953145154884 - Coulomb energy = 35.386143567927 - Exchange-Corr. energy = -8.392738670060 - Nuclear repulsion energy = 20.025486924035 - - Numeric. integr. density = 14.999998238274 - - Total iterative time = 3.1s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-1.1D-05 hess= 4.1D-07 energy= -31.934253 mode=restrict - new step= 4.00 predicted energy= -31.934281 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 11 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10951911 0.94230837 1.41910987 - 2 h 1.0000 -1.36273356 0.14988960 0.48460048 - 3 h 1.0000 -0.77072494 -3.12581032 -0.77650413 - 4 h 1.0000 1.36097806 -0.20438797 0.52072072 - 5 li 3.0000 2.09909010 1.00566882 -0.69032413 - 6 li 3.0000 -0.14889276 -1.26982159 0.06760032 - 7 li 3.0000 -1.73782433 1.50566956 -0.73666369 - 8 h 1.0000 -0.11183871 -3.33949454 -0.42609014 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 20.0092189122 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1537428142 0.0598518456 -0.0342153345 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 59.8 - Time prior to 1st pass: 59.8 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9342075574 -5.19D+01 5.38D-04 1.27D-04 60.4 - 2.22D-04 1.24D-04 - d= 0,ls=0.0,diis 2 -31.9342778702 -7.03D-05 2.18D-04 1.96D-06 60.9 - 3.70D-05 9.81D-07 - d= 0,ls=0.0,diis 3 -31.9342756791 2.19D-06 1.45D-04 3.03D-06 61.4 - 2.45D-05 1.54D-06 - d= 0,ls=0.0,diis 4 -31.9342805728 -4.89D-06 2.39D-05 9.26D-08 61.8 - 4.92D-06 5.95D-08 - d= 0,ls=0.0,diis 5 -31.9342807201 -1.47D-07 3.85D-06 2.16D-09 62.3 - 8.77D-07 1.11D-09 - d= 0,ls=0.0,diis 6 -31.9342807228 -2.79D-09 9.10D-07 2.69D-10 62.8 - 2.83D-07 1.90D-10 - - - Total DFT energy = -31.934280722849 - One electron energy = -78.921845994226 - Coulomb energy = 35.370858653425 - Exchange-Corr. energy = -8.392512294262 - Nuclear repulsion energy = 20.009218912215 - - Numeric. integr. density = 14.999996849935 - - Total iterative time = 3.0s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.206961 1.780705 2.681729 -0.000143 -0.000036 0.000006 - 2 h -2.575193 0.283250 0.915762 -0.000124 0.000262 0.000024 - 3 h -1.456459 -5.906925 -1.467380 -0.000685 0.000445 -0.000372 - 4 h 2.571876 -0.386237 0.984019 0.000032 0.000085 -0.000021 - 5 li 3.966705 1.900439 -1.304523 -0.000003 -0.000071 0.000002 - 6 li -0.281367 -2.399615 0.127746 0.000258 -0.000539 -0.000272 - 7 li -3.284012 2.845303 -1.392093 0.000004 -0.000045 0.000099 - 8 h -0.211345 -6.310730 -0.805194 0.000661 -0.000102 0.000533 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 11 -31.93428072 -3.8D-05 0.00087 0.00011 0.04772 0.12421 64.1 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91540 -0.00001 - 2 Stretch 1 4 1.92046 0.00004 - 3 Stretch 1 5 2.90037 0.00001 - 4 Stretch 1 6 2.60516 0.00005 - 5 Stretch 1 7 2.89438 -0.00004 - 6 Stretch 2 6 1.91386 0.00013 - 7 Stretch 2 7 1.86288 -0.00006 - 8 Stretch 3 8 0.77626 0.00087 - 9 Stretch 4 5 1.86432 -0.00003 - 10 Stretch 4 6 1.90268 0.00000 - 11 Stretch 6 8 2.12806 -0.00037 - 12 Bend 1 2 6 85.73878 -0.00002 - 13 Bend 1 2 7 99.99284 0.00002 - 14 Bend 1 4 5 100.03930 0.00000 - 15 Bend 1 4 6 85.90815 0.00002 - 16 Bend 1 5 4 40.69298 0.00002 - 17 Bend 1 6 8 160.81456 0.00000 - 18 Bend 1 6 2 47.15538 -0.00003 - 19 Bend 1 6 4 47.33218 0.00000 - 20 Bend 1 7 2 40.67196 0.00000 - 21 Bend 2 1 4 91.46816 0.00003 - 22 Bend 2 1 5 100.45478 0.00001 - 23 Bend 2 1 6 47.10584 0.00005 - 24 Bend 2 1 7 39.33520 -0.00002 - 25 Bend 2 6 8 141.53978 0.00002 - 26 Bend 2 6 4 92.06452 -0.00003 - 27 Bend 3 8 6 79.75973 -0.00016 - 28 Bend 4 1 5 39.26772 -0.00002 - 29 Bend 4 1 6 46.75967 -0.00002 - 30 Bend 4 1 7 100.58590 0.00002 - 31 Bend 4 6 8 125.87596 0.00000 - 32 Bend 5 1 6 73.09916 -0.00003 - 33 Bend 5 1 7 83.79239 0.00002 - 34 Bend 5 4 6 121.52914 -0.00000 - 35 Bend 6 1 7 73.47520 0.00003 - 36 Bend 6 2 7 121.65063 0.00001 - 37 Torsion 1 2 6 8 154.61032 -0.00001 - 38 Torsion 1 2 6 4 -16.58421 -0.00000 - 39 Torsion 1 4 6 8 -156.71637 -0.00000 - 40 Torsion 1 4 6 2 16.53560 -0.00000 - 41 Torsion 1 5 4 6 91.35202 0.00002 - 42 Torsion 1 6 8 3 141.34310 -0.00000 - 43 Torsion 1 6 2 7 99.11867 0.00000 - 44 Torsion 1 6 4 5 -99.27362 -0.00001 - 45 Torsion 1 7 2 6 -91.14494 0.00002 - 46 Torsion 2 1 4 5 104.79939 -0.00002 - 47 Torsion 2 1 4 6 -16.51650 -0.00002 - 48 Torsion 2 1 5 4 -79.36573 -0.00003 - 49 Torsion 2 1 6 8 -125.75619 0.00001 - 50 Torsion 2 1 6 4 157.17460 -0.00001 - 51 Torsion 2 6 8 3 34.40820 0.00002 - 52 Torsion 2 6 1 4 -157.17460 0.00001 - 53 Torsion 2 6 1 5 -122.76238 -0.00000 - 54 Torsion 2 6 1 7 -34.35180 0.00002 - 55 Torsion 2 6 4 5 -82.73802 -0.00001 - 56 Torsion 2 7 1 4 79.22644 0.00001 - 57 Torsion 2 7 1 5 114.87819 -0.00000 - 58 Torsion 2 7 1 6 40.70673 0.00003 - 59 Torsion 3 8 6 4 -156.47446 0.00002 - 60 Torsion 4 1 2 6 16.42084 -0.00000 - 61 Torsion 4 1 2 7 -104.98993 -0.00000 - 62 Torsion 4 1 6 8 77.06921 0.00002 - 63 Torsion 4 5 1 6 -40.57555 0.00001 - 64 Torsion 4 5 1 7 -115.15069 -0.00002 - 65 Torsion 4 6 1 5 34.41222 -0.00001 - 66 Torsion 4 6 1 7 122.82280 0.00002 - 67 Torsion 4 6 2 7 82.53446 0.00000 - 68 Torsion 5 1 2 6 54.90354 -0.00001 - 69 Torsion 5 1 2 7 -66.50723 -0.00001 - 70 Torsion 5 1 4 6 -121.31589 -0.00000 - 71 Torsion 5 1 6 8 111.48143 0.00001 - 72 Torsion 5 4 1 6 121.31589 0.00000 - 73 Torsion 5 4 1 7 66.27205 -0.00000 - 74 Torsion 5 4 6 8 104.01001 -0.00001 - 75 Torsion 6 1 2 7 -121.41077 -0.00000 - 76 Torsion 6 2 1 7 121.41077 0.00000 - 77 Torsion 6 4 1 7 -55.04384 -0.00000 - 78 Torsion 7 1 6 8 -160.10799 0.00003 - 79 Torsion 7 2 6 8 -106.27101 -0.00001 - - Restricting large step in mode 1 eval= 1.2D-05 step=-2.2D+00 new=-3.0D-01 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 64.2 - Time prior to 1st pass: 64.2 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9342725874 -5.19D+01 2.80D-04 4.16D-05 64.7 - 1.52D-04 4.09D-05 - d= 0,ls=0.0,diis 2 -31.9342954850 -2.29D-05 1.17D-04 6.84D-07 65.2 - 2.39D-05 4.15D-07 - d= 0,ls=0.0,diis 3 -31.9342948864 5.99D-07 8.26D-05 9.44D-07 65.7 - 1.47D-05 5.22D-07 - d= 0,ls=0.0,diis 4 -31.9342963821 -1.50D-06 1.65D-05 4.31D-08 66.2 - 3.21D-06 2.66D-08 - d= 0,ls=0.0,diis 5 -31.9342964520 -6.99D-08 2.42D-06 9.14D-10 66.7 - 5.60D-07 5.27D-10 - d= 0,ls=0.0,diis 6 -31.9342964532 -1.28D-09 5.88D-07 1.01D-10 67.2 - 1.71D-07 6.65D-11 - - - Total DFT energy = -31.934296453249 - One electron energy = -78.881016371733 - Coulomb energy = 35.351061664010 - Exchange-Corr. energy = -8.392492958928 - Nuclear repulsion energy = 19.988151213402 - - Numeric. integr. density = 14.999995960197 - - Total iterative time = 3.0s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-2.4D-05 hess= 8.3D-06 energy= -31.934296 mode=downhill - new step= 1.45 predicted energy= -31.934298 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 12 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10674336 0.94329054 1.42055746 - 2 h 1.0000 -1.36251236 0.15689203 0.47803933 - 3 h 1.0000 -0.79654032 -3.16565990 -0.73211780 - 4 h 1.0000 1.35967482 -0.20105371 0.52047605 - 5 li 3.0000 2.10385356 1.01698907 -0.68015007 - 6 li 3.0000 -0.14936146 -1.26329928 0.05787732 - 7 li 3.0000 -1.73287452 1.52081309 -0.73569326 - 8 h 1.0000 -0.09141011 -3.34394992 -0.46653974 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9787577615 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1781914239 0.1882332516 -0.0233717532 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 67.3 - Time prior to 1st pass: 67.3 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9342934441 -5.19D+01 1.18D-04 8.26D-06 67.9 - 6.68D-05 8.20D-06 - d= 0,ls=0.0,diis 2 -31.9342979545 -4.51D-06 5.05D-05 1.36D-07 68.4 - 1.07D-05 9.04D-08 - d= 0,ls=0.0,diis 3 -31.9342978534 1.01D-07 3.67D-05 1.77D-07 68.9 - 6.63D-06 1.01D-07 - d= 0,ls=0.0,diis 4 -31.9342981307 -2.77D-07 7.91D-06 1.01D-08 69.3 - 1.51D-06 6.12D-09 - d= 0,ls=0.0,diis 5 -31.9342981473 -1.66D-08 1.00D-06 1.70D-10 69.8 - 2.36D-07 1.01D-10 - d= 0,ls=0.0,diis 6 -31.9342981475 -2.42D-10 2.72D-07 1.80D-11 70.3 - 7.15D-08 1.11D-11 - - - Total DFT energy = -31.934298147510 - One electron energy = -78.862798848330 - Coulomb energy = 35.342229461510 - Exchange-Corr. energy = -8.392486522160 - Nuclear repulsion energy = 19.978757761470 - - Numeric. integr. density = 14.999995513452 - - Total iterative time = 3.0s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.201716 1.782561 2.684464 -0.000174 -0.000034 -0.000014 - 2 h -2.574775 0.296483 0.903363 -0.000088 0.000330 0.000063 - 3 h -1.505243 -5.982230 -1.383502 0.000442 -0.000240 0.000104 - 4 h 2.569413 -0.379936 0.983557 0.000011 0.000091 0.000026 - 5 li 3.975707 1.921831 -1.285297 0.000017 -0.000051 -0.000016 - 6 li -0.282252 -2.387289 0.109372 0.000338 -0.000183 -0.000180 - 7 li -3.274658 2.873920 -1.390259 0.000005 -0.000045 0.000112 - 8 h -0.172740 -6.319149 -0.881632 -0.000551 0.000132 -0.000094 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 12 -31.93429815 -1.7D-05 0.00049 0.00007 0.03246 0.08500 71.6 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91454 -0.00003 - 2 Stretch 1 4 1.92081 0.00004 - 3 Stretch 1 5 2.89946 0.00002 - 4 Stretch 1 6 2.60606 0.00007 - 5 Stretch 1 7 2.89260 -0.00005 - 6 Stretch 2 6 1.91448 0.00017 - 7 Stretch 2 7 1.86295 -0.00007 - 8 Stretch 3 8 0.77429 -0.00049 - 9 Stretch 4 5 1.86519 -0.00001 - 10 Stretch 4 6 1.90251 0.00001 - 11 Stretch 6 8 2.14650 0.00010 - 12 Bend 1 2 6 85.78215 -0.00001 - 13 Bend 1 2 7 99.93777 0.00002 - 14 Bend 1 4 5 99.95260 -0.00000 - 15 Bend 1 4 6 85.93945 0.00002 - 16 Bend 1 5 4 40.73054 0.00001 - 17 Bend 1 6 8 161.05575 0.00000 - 18 Bend 1 6 2 47.11002 -0.00005 - 19 Bend 1 6 4 47.32462 -0.00001 - 20 Bend 1 7 2 40.68840 -0.00000 - 21 Bend 2 1 4 91.44324 0.00004 - 22 Bend 2 1 5 100.50685 0.00002 - 23 Bend 2 1 6 47.10783 0.00006 - 24 Bend 2 1 7 39.37383 -0.00002 - 25 Bend 2 6 8 142.16545 0.00004 - 26 Bend 2 6 4 92.00969 -0.00005 - 27 Bend 3 8 6 80.56164 0.00011 - 28 Bend 4 1 5 39.31685 -0.00001 - 29 Bend 4 1 6 46.73593 -0.00002 - 30 Bend 4 1 7 100.63085 0.00003 - 31 Bend 4 6 8 125.39425 0.00001 - 32 Bend 5 1 6 73.16409 -0.00002 - 33 Bend 5 1 7 83.85149 0.00003 - 34 Bend 5 4 6 121.63899 0.00000 - 35 Bend 6 1 7 73.54698 0.00004 - 36 Bend 6 2 7 121.74219 0.00001 - 37 Torsion 1 2 6 8 155.30817 -0.00002 - 38 Torsion 1 2 6 4 -16.59546 -0.00000 - 39 Torsion 1 4 6 8 -157.38037 -0.00000 - 40 Torsion 1 4 6 2 16.53639 -0.00001 - 41 Torsion 1 5 4 6 91.35653 0.00003 - 42 Torsion 1 6 8 3 135.64321 -0.00001 - 43 Torsion 1 6 2 7 99.08271 0.00001 - 44 Torsion 1 6 4 5 -99.19400 -0.00001 - 45 Torsion 1 7 2 6 -91.17958 0.00001 - 46 Torsion 2 1 4 5 104.89977 -0.00002 - 47 Torsion 2 1 4 6 -16.53072 -0.00002 - 48 Torsion 2 1 5 4 -79.27902 -0.00004 - 49 Torsion 2 1 6 8 -127.88314 0.00001 - 50 Torsion 2 1 6 4 157.15493 -0.00001 - 51 Torsion 2 6 8 3 26.16103 0.00003 - 52 Torsion 2 6 1 4 -157.15493 0.00001 - 53 Torsion 2 6 1 5 -122.76292 0.00000 - 54 Torsion 2 6 1 7 -34.32816 0.00002 - 55 Torsion 2 6 4 5 -82.65762 -0.00002 - 56 Torsion 2 7 1 4 79.14471 0.00002 - 57 Torsion 2 7 1 5 114.85888 0.00000 - 58 Torsion 2 7 1 6 40.63811 0.00004 - 59 Torsion 3 8 6 4 -163.78161 0.00000 - 60 Torsion 4 1 2 6 16.42784 -0.00000 - 61 Torsion 4 1 2 7 -105.08174 -0.00001 - 62 Torsion 4 1 6 8 74.96193 0.00001 - 63 Torsion 4 5 1 6 -40.47989 0.00001 - 64 Torsion 4 5 1 7 -115.11137 -0.00002 - 65 Torsion 4 6 1 5 34.39201 -0.00001 - 66 Torsion 4 6 1 7 122.82677 0.00002 - 67 Torsion 4 6 2 7 82.48725 0.00001 - 68 Torsion 5 1 2 6 54.94480 -0.00000 - 69 Torsion 5 1 2 7 -66.56478 -0.00001 - 70 Torsion 5 1 4 6 -121.43049 -0.00000 - 71 Torsion 5 1 6 8 109.35393 0.00001 - 72 Torsion 5 4 1 6 121.43049 0.00000 - 73 Torsion 5 4 1 7 66.34785 -0.00000 - 74 Torsion 5 4 6 8 103.42563 -0.00001 - 75 Torsion 6 1 2 7 -121.50959 -0.00001 - 76 Torsion 6 2 1 7 121.50959 0.00001 - 77 Torsion 6 4 1 7 -55.08264 -0.00001 - 78 Torsion 7 1 6 8 -162.21130 0.00003 - 79 Torsion 7 2 6 8 -105.60912 -0.00001 - - Restricting large step in mode 1 eval= 1.4D-05 step=-1.3D+00 new=-3.0D-01 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 71.6 - Time prior to 1st pass: 71.6 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9342825655 -5.19D+01 2.91D-04 3.83D-05 72.2 - 1.39D-04 3.84D-05 - d= 0,ls=0.0,diis 2 -31.9343027474 -2.02D-05 1.07D-04 4.75D-07 72.7 - 1.85D-05 3.28D-07 - d= 0,ls=0.0,diis 3 -31.9343023300 4.17D-07 7.51D-05 6.66D-07 73.2 - 1.29D-05 3.67D-07 - d= 0,ls=0.0,diis 4 -31.9343033985 -1.07D-06 1.34D-05 3.49D-08 73.6 - 2.93D-06 2.26D-08 - d= 0,ls=0.0,diis 5 -31.9343034575 -5.90D-08 1.24D-06 4.79D-10 74.1 - 3.82D-07 3.14D-10 - d= 0,ls=0.0,diis 6 -31.9343034582 -6.76D-10 4.79D-07 3.50D-11 74.6 - 8.88D-08 1.98D-11 - - - Total DFT energy = -31.934303458218 - One electron energy = -78.873641276464 - Coulomb energy = 35.347443427831 - Exchange-Corr. energy = -8.392380950884 - Nuclear repulsion energy = 19.984275341299 - - Numeric. integr. density = 14.999994139937 - - Total iterative time = 3.0s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-7.9D-06 hess= 2.6D-06 energy= -31.934303 mode=downhill - new step= 1.51 predicted energy= -31.934304 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 13 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10148631 0.93514162 1.42041022 - 2 h 1.0000 -1.36405865 0.15472381 0.46811623 - 3 h 1.0000 -0.81397890 -3.17428897 -0.67546321 - 4 h 1.0000 1.35793261 -0.20569954 0.51775279 - 5 li 3.0000 2.10687562 1.02074864 -0.67111979 - 6 li 3.0000 -0.14883234 -1.26531040 0.04567320 - 7 li 3.0000 -1.72884153 1.52787433 -0.73645764 - 8 h 1.0000 -0.07301015 -3.32916757 -0.50646252 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9870733020 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1869866501 0.1907306054 -0.0388125315 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 74.7 - Time prior to 1st pass: 74.7 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9342990540 -5.19D+01 1.41D-04 9.54D-06 75.2 - 7.09D-05 9.63D-06 - d= 0,ls=0.0,diis 2 -31.9343039974 -4.94D-06 5.09D-05 1.01D-07 75.7 - 8.66D-06 7.05D-08 - d= 0,ls=0.0,diis 3 -31.9343039011 9.63D-08 3.52D-05 1.45D-07 76.2 - 6.07D-06 8.05D-08 - d= 0,ls=0.0,diis 4 -31.9343041357 -2.35D-07 5.94D-06 7.01D-09 76.7 - 1.33D-06 4.51D-09 - d= 0,ls=0.0,diis 5 -31.9343041476 -1.19D-08 6.48D-07 1.34D-10 77.2 - 1.94D-07 9.04D-11 - d= 0,ls=0.0,diis 6 -31.9343041478 -1.97D-10 2.30D-07 7.04D-12 77.7 - 3.86D-08 3.96D-12 - - - Total DFT energy = -31.934304147782 - One electron energy = -78.879133620012 - Coulomb energy = 35.350081439881 - Exchange-Corr. energy = -8.392325269640 - Nuclear repulsion energy = 19.987073301989 - - Numeric. integr. density = 14.999993396401 - - Total iterative time = 3.0s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.191781 1.767161 2.684186 -0.000223 -0.000025 -0.000018 - 2 h -2.577697 0.292386 0.884611 -0.000107 0.000380 0.000062 - 3 h -1.538197 -5.998536 -1.276440 -0.000349 0.000059 -0.000085 - 4 h 2.566121 -0.388716 0.978411 0.000011 0.000058 0.000005 - 5 li 3.981418 1.928935 -1.268233 0.000018 -0.000061 -0.000016 - 6 li -0.281252 -2.391090 0.086310 0.000347 -0.000374 -0.000268 - 7 li -3.267037 2.887264 -1.391703 0.000015 -0.000044 0.000143 - 8 h -0.137969 -6.291214 -0.957075 0.000288 0.000007 0.000178 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 13 -31.93430415 -6.0D-06 0.00036 0.00006 0.03066 0.10793 78.9 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91409 -0.00004 - 2 Stretch 1 4 1.92223 0.00006 - 3 Stretch 1 5 2.89886 0.00002 - 4 Stretch 1 6 2.60664 0.00008 - 5 Stretch 1 7 2.89024 -0.00007 - 6 Stretch 2 6 1.91618 0.00020 - 7 Stretch 2 7 1.86269 -0.00008 - 8 Stretch 3 8 0.77562 0.00036 - 9 Stretch 4 5 1.86508 -0.00002 - 10 Stretch 4 6 1.90157 -0.00000 - 11 Stretch 6 8 2.13778 -0.00009 - 12 Bend 1 2 6 85.77117 -0.00002 - 13 Bend 1 2 7 99.85262 0.00002 - 14 Bend 1 4 5 99.87705 -0.00001 - 15 Bend 1 4 6 85.94944 0.00003 - 16 Bend 1 5 4 40.78854 0.00002 - 17 Bend 1 6 8 161.40384 0.00000 - 18 Bend 1 6 2 47.08081 -0.00006 - 19 Bend 1 6 4 47.35751 0.00000 - 20 Bend 1 7 2 40.72969 -0.00000 - 21 Bend 2 1 4 91.42425 0.00004 - 22 Bend 2 1 5 100.53023 0.00002 - 23 Bend 2 1 6 47.14802 0.00008 - 24 Bend 2 1 7 39.41769 -0.00002 - 25 Bend 2 6 8 142.64429 0.00005 - 26 Bend 2 6 4 91.99662 -0.00005 - 27 Bend 3 8 6 80.18972 0.00001 - 28 Bend 4 1 5 39.33442 -0.00001 - 29 Bend 4 1 6 46.69305 -0.00003 - 30 Bend 4 1 7 100.67376 0.00004 - 31 Bend 4 6 8 125.02788 -0.00000 - 32 Bend 5 1 6 73.19258 -0.00003 - 33 Bend 5 1 7 83.89277 0.00003 - 34 Bend 5 4 6 121.76024 0.00000 - 35 Bend 6 1 7 73.66418 0.00005 - 36 Bend 6 2 7 121.86651 0.00001 - 37 Torsion 1 2 6 8 156.18309 -0.00003 - 38 Torsion 1 2 6 4 -16.66042 -0.00001 - 39 Torsion 1 4 6 8 -158.11951 -0.00000 - 40 Torsion 1 4 6 2 16.58398 -0.00001 - 41 Torsion 1 5 4 6 91.34440 0.00003 - 42 Torsion 1 6 8 3 129.42985 -0.00002 - 43 Torsion 1 6 2 7 98.97869 0.00001 - 44 Torsion 1 6 4 5 -99.11467 -0.00001 - 45 Torsion 1 7 2 6 -91.13663 0.00001 - 46 Torsion 2 1 4 5 104.95592 -0.00002 - 47 Torsion 2 1 4 6 -16.59749 -0.00003 - 48 Torsion 2 1 5 4 -79.22553 -0.00004 - 49 Torsion 2 1 6 8 -129.79518 0.00000 - 50 Torsion 2 1 6 4 157.07572 -0.00001 - 51 Torsion 2 6 8 3 17.45136 0.00002 - 52 Torsion 2 6 1 4 -157.07572 0.00001 - 53 Torsion 2 6 1 5 -122.72645 0.00000 - 54 Torsion 2 6 1 7 -34.28962 0.00003 - 55 Torsion 2 6 4 5 -82.53069 -0.00002 - 56 Torsion 2 7 1 4 79.07764 0.00001 - 57 Torsion 2 7 1 5 114.81166 -0.00000 - 58 Torsion 2 7 1 6 40.57589 0.00004 - 59 Torsion 3 8 6 4 -171.29399 -0.00001 - 60 Torsion 4 1 2 6 16.47118 -0.00000 - 61 Torsion 4 1 2 7 -105.16112 -0.00001 - 62 Torsion 4 1 6 8 73.12910 0.00001 - 63 Torsion 4 5 1 6 -40.37400 0.00002 - 64 Torsion 4 5 1 7 -115.11541 -0.00003 - 65 Torsion 4 6 1 5 34.34927 -0.00001 - 66 Torsion 4 6 1 7 122.78610 0.00002 - 67 Torsion 4 6 2 7 82.31827 0.00000 - 68 Torsion 5 1 2 6 54.99675 -0.00001 - 69 Torsion 5 1 2 7 -66.63556 -0.00002 - 70 Torsion 5 1 4 6 -121.55341 -0.00001 - 71 Torsion 5 1 6 8 107.47837 0.00000 - 72 Torsion 5 4 1 6 121.55341 0.00001 - 73 Torsion 5 4 1 7 66.37208 -0.00001 - 74 Torsion 5 4 6 8 102.76583 -0.00001 - 75 Torsion 6 1 2 7 -121.63230 -0.00001 - 76 Torsion 6 2 1 7 121.63230 0.00001 - 77 Torsion 6 4 1 7 -55.18133 -0.00001 - 78 Torsion 7 1 6 8 -164.08480 0.00003 - 79 Torsion 7 2 6 8 -104.83821 -0.00002 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 79.0 - Time prior to 1st pass: 79.0 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9342981296 -5.19D+01 1.44D-04 1.54D-05 79.5 - 6.94D-05 1.56D-05 - d= 0,ls=0.0,diis 2 -31.9343059684 -7.84D-06 6.54D-05 1.67D-07 80.0 - 1.16D-05 1.09D-07 - d= 0,ls=0.0,diis 3 -31.9343057682 2.00D-07 4.48D-05 2.63D-07 80.5 - 7.86D-06 1.50D-07 - d= 0,ls=0.0,diis 4 -31.9343061964 -4.28D-07 6.92D-06 8.60D-09 81.0 - 1.48D-06 5.35D-09 - d= 0,ls=0.0,diis 5 -31.9343062109 -1.45D-08 8.98D-07 1.98D-10 81.5 - 2.33D-07 1.23D-10 - d= 0,ls=0.0,diis 6 -31.9343062112 -2.91D-10 2.78D-07 1.25D-11 82.0 - 5.87D-08 7.11D-12 - - - Total DFT energy = -31.934306211216 - One electron energy = -78.871007015323 - Coulomb energy = 35.346185509401 - Exchange-Corr. energy = -8.392388456263 - Nuclear repulsion energy = 19.982903750969 - - Numeric. integr. density = 14.999992573172 - - Total iterative time = 3.0s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-3.0D-06 hess= 9.6D-07 energy= -31.934306 mode=accept - new step= 1.00 predicted energy= -31.934306 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 14 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.09999646 0.93356955 1.42080788 - 2 h 1.0000 -1.36456759 0.15605740 0.46473315 - 3 h 1.0000 -0.81899606 -3.18583585 -0.65205218 - 4 h 1.0000 1.35673140 -0.20650658 0.51675982 - 5 li 3.0000 2.10835915 1.02360090 -0.66707283 - 6 li 3.0000 -0.15017712 -1.26385508 0.04089211 - 7 li 3.0000 -1.72646027 1.53327158 -0.73639327 - 8 h 1.0000 -0.06731300 -3.32627999 -0.52522540 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9829037510 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1908800726 0.2214679696 -0.0398409489 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934306211216 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.188966 1.764191 2.684938 -0.000233 -0.000017 -0.000021 - 2 h -2.578659 0.294906 0.878218 -0.000091 0.000375 0.000070 - 3 h -1.547678 -6.020357 -1.232200 -0.000045 -0.000058 -0.000015 - 4 h 2.563851 -0.390241 0.976534 0.000000 0.000038 0.000008 - 5 li 3.984221 1.934325 -1.260585 0.000024 -0.000048 -0.000020 - 6 li -0.283794 -2.388340 0.077275 0.000348 -0.000311 -0.000262 - 7 li -3.262537 2.897463 -1.391581 0.000020 -0.000039 0.000144 - 8 h -0.127203 -6.285758 -0.992532 -0.000022 0.000060 0.000096 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 14 -31.93430621 -2.1D-06 0.00020 0.00004 0.01343 0.04448 83.3 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91404 -0.00005 - 2 Stretch 1 4 1.92262 0.00006 - 3 Stretch 1 5 2.89843 0.00003 - 4 Stretch 1 6 2.60680 0.00008 - 5 Stretch 1 7 2.88948 -0.00007 - 6 Stretch 2 6 1.91586 0.00020 - 7 Stretch 2 7 1.86290 -0.00007 - 8 Stretch 3 8 0.77514 0.00004 - 9 Stretch 4 5 1.86536 -0.00001 - 10 Stretch 4 6 1.90137 -0.00001 - 11 Stretch 6 8 2.14032 -0.00003 - 12 Bend 1 2 6 85.78806 -0.00002 - 13 Bend 1 2 7 99.81094 0.00002 - 14 Bend 1 4 5 99.83222 -0.00001 - 15 Bend 1 4 6 85.95102 0.00003 - 16 Bend 1 5 4 40.81273 0.00002 - 17 Bend 1 6 8 161.54616 -0.00000 - 18 Bend 1 6 2 47.07660 -0.00006 - 19 Bend 1 6 4 47.36617 0.00000 - 20 Bend 1 7 2 40.74768 -0.00000 - 21 Bend 2 1 4 91.39842 0.00004 - 22 Bend 2 1 5 100.54430 0.00002 - 23 Bend 2 1 6 47.13534 0.00008 - 24 Bend 2 1 7 39.44138 -0.00001 - 25 Bend 2 6 8 142.86525 0.00006 - 26 Bend 2 6 4 91.99701 -0.00005 - 27 Bend 3 8 6 80.27849 0.00005 - 28 Bend 4 1 5 39.35505 -0.00001 - 29 Bend 4 1 6 46.68281 -0.00003 - 30 Bend 4 1 7 100.67290 0.00004 - 31 Bend 4 6 8 124.84618 -0.00000 - 32 Bend 5 1 6 73.22371 -0.00003 - 33 Bend 5 1 7 83.90119 0.00003 - 34 Bend 5 4 6 121.81831 0.00000 - 35 Bend 6 1 7 73.68560 0.00006 - 36 Bend 6 2 7 121.89787 0.00001 - 37 Torsion 1 2 6 8 156.58470 -0.00003 - 38 Torsion 1 2 6 4 -16.67589 -0.00001 - 39 Torsion 1 4 6 8 -158.45197 0.00000 - 40 Torsion 1 4 6 2 16.59583 -0.00001 - 41 Torsion 1 5 4 6 91.32925 0.00003 - 42 Torsion 1 6 8 3 126.85260 -0.00002 - 43 Torsion 1 6 2 7 98.94078 0.00001 - 44 Torsion 1 6 4 5 -99.06449 -0.00001 - 45 Torsion 1 7 2 6 -91.13652 0.00001 - 46 Torsion 2 1 4 5 105.00475 -0.00002 - 47 Torsion 2 1 4 6 -16.60681 -0.00003 - 48 Torsion 2 1 5 4 -79.17410 -0.00004 - 49 Torsion 2 1 6 8 -130.72147 0.00000 - 50 Torsion 2 1 6 4 157.05723 -0.00001 - 51 Torsion 2 6 8 3 13.67715 0.00002 - 52 Torsion 2 6 1 4 -157.05723 0.00001 - 53 Torsion 2 6 1 5 -122.72161 0.00000 - 54 Torsion 2 6 1 7 -34.29083 0.00003 - 55 Torsion 2 6 4 5 -82.46865 -0.00002 - 56 Torsion 2 7 1 4 79.04671 0.00001 - 57 Torsion 2 7 1 5 114.80800 -0.00000 - 58 Torsion 2 7 1 6 40.54268 0.00004 - 59 Torsion 3 8 6 4 -174.53897 -0.00001 - 60 Torsion 4 1 2 6 16.48106 -0.00000 - 61 Torsion 4 1 2 7 -105.18491 -0.00001 - 62 Torsion 4 1 6 8 72.22130 0.00001 - 63 Torsion 4 5 1 6 -40.32744 0.00002 - 64 Torsion 4 5 1 7 -115.08795 -0.00003 - 65 Torsion 4 6 1 5 34.33563 -0.00001 - 66 Torsion 4 6 1 7 122.76641 0.00002 - 67 Torsion 4 6 2 7 82.26488 0.00000 - 68 Torsion 5 1 2 6 55.01835 -0.00001 - 69 Torsion 5 1 2 7 -66.64763 -0.00002 - 70 Torsion 5 1 4 6 -121.61156 -0.00001 - 71 Torsion 5 1 6 8 106.55692 0.00000 - 72 Torsion 5 4 1 6 121.61156 0.00001 - 73 Torsion 5 4 1 7 66.40320 -0.00001 - 74 Torsion 5 4 6 8 102.48354 -0.00001 - 75 Torsion 6 1 2 7 -121.66598 -0.00001 - 76 Torsion 6 2 1 7 121.66598 0.00001 - 77 Torsion 6 4 1 7 -55.20837 -0.00001 - 78 Torsion 7 1 6 8 -165.01230 0.00003 - 79 Torsion 7 2 6 8 -104.47453 -0.00002 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 83.3 - Time prior to 1st pass: 83.3 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343057893 -5.19D+01 1.09D-04 6.79D-06 83.9 - 5.72D-05 6.86D-06 - d= 0,ls=0.0,diis 2 -31.9343091511 -3.36D-06 5.15D-05 9.43D-08 84.4 - 9.05D-06 5.81D-08 - d= 0,ls=0.0,diis 3 -31.9343090021 1.49D-07 3.46D-05 1.70D-07 84.8 - 5.94D-06 9.75D-08 - d= 0,ls=0.0,diis 4 -31.9343092859 -2.84D-07 4.16D-06 3.06D-09 85.3 - 9.71D-07 1.94D-09 - d= 0,ls=0.0,diis 5 -31.9343092910 -5.09D-09 4.03D-07 7.18D-11 85.8 - 1.43D-07 5.53D-11 - - - Total DFT energy = -31.934309291012 - One electron energy = -78.870562214886 - Coulomb energy = 35.346083924373 - Exchange-Corr. energy = -8.392482673734 - Nuclear repulsion energy = 19.982651673234 - - Numeric. integr. density = 14.999992125899 - - Total iterative time = 2.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-3.7D-06 hess= 6.1D-07 energy= -31.934309 mode=accept - new step= 1.00 predicted energy= -31.934309 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 15 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.09957391 0.93279124 1.42127995 - 2 h 1.0000 -1.36453931 0.15550490 0.46290931 - 3 h 1.0000 -0.82184169 -3.19155870 -0.63636557 - 4 h 1.0000 1.35602520 -0.20707775 0.51618236 - 5 li 3.0000 2.10908731 1.02590827 -0.66446451 - 6 li 3.0000 -0.15172811 -1.26252348 0.03884822 - 7 li 3.0000 -1.72429263 1.53495308 -0.73743308 - 8 h 1.0000 -0.06471170 -3.32397564 -0.53850739 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9826516732 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1943657179 0.2386348593 -0.0398534402 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934309291012 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.188167 1.762720 2.685830 -0.000216 -0.000003 -0.000018 - 2 h -2.578605 0.293862 0.874772 -0.000054 0.000295 0.000075 - 3 h -1.553056 -6.031171 -1.202557 0.000156 -0.000106 0.000018 - 4 h 2.562516 -0.391320 0.975443 -0.000017 0.000003 0.000008 - 5 li 3.985597 1.938686 -1.255656 0.000031 -0.000022 -0.000022 - 6 li -0.286725 -2.385823 0.073412 0.000296 -0.000214 -0.000240 - 7 li -3.258441 2.900641 -1.393546 0.000025 -0.000028 0.000122 - 8 h -0.122287 -6.281403 -1.017631 -0.000222 0.000075 0.000058 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 15 -31.93430929 -3.1D-06 0.00017 0.00004 0.00872 0.02971 87.1 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91475 -0.00005 - 2 Stretch 1 4 1.92280 0.00005 - 3 Stretch 1 5 2.89778 0.00003 - 4 Stretch 1 6 2.60647 0.00006 - 5 Stretch 1 7 2.88949 -0.00007 - 6 Stretch 2 6 1.91352 0.00016 - 7 Stretch 2 7 1.86363 -0.00006 - 8 Stretch 3 8 0.77483 -0.00017 - 9 Stretch 4 5 1.86582 0.00000 - 10 Stretch 4 6 1.90135 -0.00001 - 11 Stretch 6 8 2.14254 0.00001 - 12 Bend 1 2 6 85.81987 -0.00001 - 13 Bend 1 2 7 99.75914 0.00001 - 14 Bend 1 4 5 99.77892 -0.00001 - 15 Bend 1 4 6 85.93259 0.00003 - 16 Bend 1 5 4 40.83644 0.00002 - 17 Bend 1 6 8 161.69287 -0.00000 - 18 Bend 1 6 2 47.10997 -0.00005 - 19 Bend 1 6 4 47.37879 0.00000 - 20 Bend 1 7 2 40.77366 -0.00000 - 21 Bend 2 1 4 91.34103 0.00003 - 22 Bend 2 1 5 100.54702 0.00001 - 23 Bend 2 1 6 47.07016 0.00006 - 24 Bend 2 1 7 39.46721 -0.00001 - 25 Bend 2 6 8 142.98435 0.00005 - 26 Bend 2 6 4 92.04059 -0.00005 - 27 Bend 3 8 6 80.20735 0.00006 - 28 Bend 4 1 5 39.38463 -0.00001 - 29 Bend 4 1 6 46.68862 -0.00003 - 30 Bend 4 1 7 100.62226 0.00003 - 31 Bend 4 6 8 124.71802 -0.00000 - 32 Bend 5 1 6 73.27184 -0.00003 - 33 Bend 5 1 7 83.87419 0.00002 - 34 Bend 5 4 6 121.87228 0.00000 - 35 Bend 6 1 7 73.64546 0.00005 - 36 Bend 6 2 7 121.87982 0.00001 - 37 Torsion 1 2 6 8 156.97676 -0.00003 - 38 Torsion 1 2 6 4 -16.68144 -0.00000 - 39 Torsion 1 4 6 8 -158.75234 0.00000 - 40 Torsion 1 4 6 2 16.60713 -0.00001 - 41 Torsion 1 5 4 6 91.28405 0.00002 - 42 Torsion 1 6 8 3 125.26963 -0.00002 - 43 Torsion 1 6 2 7 98.89899 0.00001 - 44 Torsion 1 6 4 5 -98.99180 -0.00000 - 45 Torsion 1 7 2 6 -91.13869 0.00000 - 46 Torsion 2 1 4 5 105.07223 -0.00001 - 47 Torsion 2 1 4 6 -16.58995 -0.00002 - 48 Torsion 2 1 5 4 -79.08946 -0.00003 - 49 Torsion 2 1 6 8 -131.44413 0.00000 - 50 Torsion 2 1 6 4 157.05497 -0.00000 - 51 Torsion 2 6 8 3 11.08764 0.00002 - 52 Torsion 2 6 1 4 -157.05497 0.00000 - 53 Torsion 2 6 1 5 -122.72591 0.00000 - 54 Torsion 2 6 1 7 -34.32631 0.00002 - 55 Torsion 2 6 4 5 -82.38466 -0.00002 - 56 Torsion 2 7 1 4 79.02867 0.00001 - 57 Torsion 2 7 1 5 114.83259 0.00000 - 58 Torsion 2 7 1 6 40.50854 0.00003 - 59 Torsion 3 8 6 4 -176.63046 -0.00001 - 60 Torsion 4 1 2 6 16.48386 -0.00001 - 61 Torsion 4 1 2 7 -105.16775 -0.00001 - 62 Torsion 4 1 6 8 71.50091 0.00001 - 63 Torsion 4 5 1 6 -40.29334 0.00002 - 64 Torsion 4 5 1 7 -115.01818 -0.00002 - 65 Torsion 4 6 1 5 34.32906 -0.00000 - 66 Torsion 4 6 1 7 122.72866 0.00001 - 67 Torsion 4 6 2 7 82.21756 0.00000 - 68 Torsion 5 1 2 6 55.03583 -0.00001 - 69 Torsion 5 1 2 7 -66.61578 -0.00001 - 70 Torsion 5 1 4 6 -121.66218 -0.00001 - 71 Torsion 5 1 6 8 105.82996 0.00000 - 72 Torsion 5 4 1 6 121.66218 0.00001 - 73 Torsion 5 4 1 7 66.44950 -0.00001 - 74 Torsion 5 4 6 8 102.25587 -0.00000 - 75 Torsion 6 1 2 7 -121.65161 -0.00001 - 76 Torsion 6 2 1 7 121.65161 0.00001 - 77 Torsion 6 4 1 7 -55.21268 -0.00001 - 78 Torsion 7 1 6 8 -165.77044 0.00002 - 79 Torsion 7 2 6 8 -104.12424 -0.00002 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 87.2 - Time prior to 1st pass: 87.2 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343105093 -5.19D+01 1.73D-04 8.00D-06 87.8 - 1.17D-04 7.92D-06 - d= 0,ls=0.0,diis 2 -31.9343145141 -4.00D-06 8.54D-05 2.90D-07 88.3 - 1.60D-05 1.75D-07 - d= 0,ls=0.0,diis 3 -31.9343140726 4.42D-07 5.68D-05 5.13D-07 88.8 - 9.48D-06 2.82D-07 - d= 0,ls=0.0,diis 4 -31.9343149548 -8.82D-07 7.32D-06 7.51D-09 89.3 - 1.59D-06 4.45D-09 - d= 0,ls=0.0,diis 5 -31.9343149667 -1.19D-08 9.29D-07 2.54D-10 89.7 - 3.26D-07 1.96D-10 - d= 0,ls=0.0,diis 6 -31.9343149670 -3.01D-10 3.96D-07 1.95D-11 90.2 - 7.29D-08 1.27D-11 - - - Total DFT energy = -31.934314966965 - One electron energy = -78.879997229846 - Coulomb energy = 35.351038669358 - Exchange-Corr. energy = -8.392684780067 - Nuclear repulsion energy = 19.987328373589 - - Numeric. integr. density = 14.999992222909 - - Total iterative time = 3.0s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-8.9D-06 hess= 3.3D-06 energy= -31.934315 mode=downhill - new step= 1.37 predicted energy= -31.934315 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 16 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10112504 0.93335721 1.42275962 - 2 h 1.0000 -1.36295634 0.14980429 0.46208766 - 3 h 1.0000 -0.82639733 -3.19386384 -0.61549329 - 4 h 1.0000 1.35579017 -0.20718038 0.51613183 - 5 li 3.0000 2.10924045 1.03108907 -0.66113094 - 6 li 3.0000 -0.15559905 -1.25909323 0.04068393 - 7 li 3.0000 -1.71927918 1.53028275 -0.74289971 - 8 h 1.0000 -0.06435079 -3.32037393 -0.55968982 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9890752698 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.2051250191 0.2556676327 -0.0353849434 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 90.4 - Time prior to 1st pass: 90.4 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343147248 -5.19D+01 6.38D-05 1.09D-06 90.9 - 4.34D-05 1.08D-06 - d= 0,ls=0.0,diis 2 -31.9343152687 -5.44D-07 3.08D-05 3.78D-08 91.4 - 5.84D-06 2.32D-08 - d= 0,ls=0.0,diis 3 -31.9343152110 5.77D-08 2.05D-05 6.70D-08 91.9 - 3.45D-06 3.74D-08 - d= 0,ls=0.0,diis 4 -31.9343153259 -1.15D-07 2.64D-06 9.70D-10 92.4 - 5.78D-07 5.81D-10 - d= 0,ls=0.0,diis 5 -31.9343153275 -1.54D-09 3.48D-07 3.56D-11 92.9 - 1.23D-07 2.71D-11 - - - Total DFT energy = -31.934315327456 - One electron energy = -78.883514227450 - Coulomb energy = 35.352884000141 - Exchange-Corr. energy = -8.392760369952 - Nuclear repulsion energy = 19.989075269804 - - Numeric. integr. density = 14.999992324301 - - Total iterative time = 2.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.191099 1.763789 2.688626 -0.000104 0.000039 0.000006 - 2 h -2.575614 0.283089 0.873219 0.000097 -0.000089 0.000073 - 3 h -1.561665 -6.035528 -1.163114 0.000387 -0.000106 0.000044 - 4 h 2.562072 -0.391514 0.975348 -0.000071 -0.000111 0.000002 - 5 li 3.985887 1.948476 -1.249356 0.000045 0.000077 -0.000018 - 6 li -0.294040 -2.379341 0.076881 0.000040 0.000150 -0.000135 - 7 li -3.248967 2.891815 -1.403877 0.000040 0.000014 0.000009 - 8 h -0.121605 -6.274597 -1.057660 -0.000435 0.000026 0.000020 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 16 -31.93431533 -6.0D-06 0.00040 0.00005 0.01284 0.04006 94.2 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91843 -0.00003 - 2 Stretch 1 4 1.92275 -0.00000 - 3 Stretch 1 5 2.89563 0.00003 - 4 Stretch 1 6 2.60440 -0.00001 - 5 Stretch 1 7 2.89141 -0.00003 - 6 Stretch 2 6 1.90270 -0.00004 - 7 Stretch 2 7 1.86673 0.00001 - 8 Stretch 3 8 0.77449 -0.00040 - 9 Stretch 4 5 1.86734 0.00005 - 10 Stretch 4 6 1.90181 -0.00002 - 11 Stretch 6 8 2.14887 0.00006 - 12 Bend 1 2 6 85.93285 0.00002 - 13 Bend 1 2 7 99.60607 -0.00001 - 14 Bend 1 4 5 99.62594 -0.00001 - 15 Bend 1 4 6 85.83651 -0.00000 - 16 Bend 1 5 4 40.89464 -0.00001 - 17 Bend 1 6 8 162.09932 -0.00001 - 18 Bend 1 6 2 47.28675 -0.00001 - 19 Bend 1 6 4 47.41924 0.00000 - 20 Bend 1 7 2 40.85822 -0.00000 - 21 Bend 2 1 4 91.12292 -0.00002 - 22 Bend 2 1 5 100.52472 -0.00000 - 23 Bend 2 1 6 46.78039 -0.00001 - 24 Bend 2 1 7 39.53571 0.00002 - 25 Bend 2 6 8 143.04532 0.00001 - 26 Bend 2 6 4 92.25522 -0.00000 - 27 Bend 3 8 6 79.72699 0.00003 - 28 Bend 4 1 5 39.47943 0.00002 - 29 Bend 4 1 6 46.74426 -0.00000 - 30 Bend 4 1 7 100.37668 -0.00001 - 31 Bend 4 6 8 124.51816 -0.00001 - 32 Bend 5 1 6 73.43322 0.00001 - 33 Bend 5 1 7 83.72061 -0.00001 - 34 Bend 5 4 6 121.99375 0.00001 - 35 Bend 6 1 7 73.39704 -0.00000 - 36 Bend 6 2 7 121.71870 -0.00000 - 37 Torsion 1 2 6 8 157.98982 -0.00002 - 38 Torsion 1 2 6 4 -16.67304 0.00000 - 39 Torsion 1 4 6 8 -159.47192 0.00001 - 40 Torsion 1 4 6 2 16.63654 -0.00001 - 41 Torsion 1 5 4 6 91.09589 -0.00000 - 42 Torsion 1 6 8 3 123.61216 -0.00002 - 43 Torsion 1 6 2 7 98.78470 0.00000 - 44 Torsion 1 6 4 5 -98.75493 0.00001 - 45 Torsion 1 7 2 6 -91.14830 -0.00002 - 46 Torsion 2 1 4 5 105.28083 0.00002 - 47 Torsion 2 1 4 6 -16.48635 0.00001 - 48 Torsion 2 1 5 4 -78.80260 0.00002 - 49 Torsion 2 1 6 8 -132.86001 0.00001 - 50 Torsion 2 1 6 4 157.08596 0.00001 - 51 Torsion 2 6 8 3 7.23442 0.00001 - 52 Torsion 2 6 1 4 -157.08596 -0.00001 - 53 Torsion 2 6 1 5 -122.75545 0.00000 - 54 Torsion 2 6 1 7 -34.49629 -0.00001 - 55 Torsion 2 6 4 5 -82.11840 0.00000 - 56 Torsion 2 7 1 4 79.01486 -0.00001 - 57 Torsion 2 7 1 5 114.96071 0.00000 - 58 Torsion 2 7 1 6 40.41823 -0.00001 - 59 Torsion 3 8 6 4 -179.24253 -0.00002 - 60 Torsion 4 1 2 6 16.47630 -0.00001 - 61 Torsion 4 1 2 7 -105.02636 -0.00000 - 62 Torsion 4 1 6 8 70.05402 0.00000 - 63 Torsion 4 5 1 6 -40.24189 0.00001 - 64 Torsion 4 5 1 7 -114.74545 0.00001 - 65 Torsion 4 6 1 5 34.33051 0.00001 - 66 Torsion 4 6 1 7 122.58967 -0.00001 - 67 Torsion 4 6 2 7 82.11166 0.00000 - 68 Torsion 5 1 2 6 55.07176 0.00001 - 69 Torsion 5 1 2 7 -66.43089 0.00001 - 70 Torsion 5 1 4 6 -121.76718 -0.00001 - 71 Torsion 5 1 6 8 104.38453 0.00001 - 72 Torsion 5 4 1 6 121.76718 0.00001 - 73 Torsion 5 4 1 7 66.59752 0.00000 - 74 Torsion 5 4 6 8 101.77315 0.00002 - 75 Torsion 6 1 2 7 -121.50266 0.00000 - 76 Torsion 6 2 1 7 121.50266 -0.00000 - 77 Torsion 6 4 1 7 -55.16965 -0.00001 - 78 Torsion 7 1 6 8 -167.35631 -0.00000 - 79 Torsion 7 2 6 8 -103.22548 -0.00002 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 94.2 - Time prior to 1st pass: 94.2 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343150956 -5.19D+01 4.78D-05 2.17D-06 94.8 - 2.75D-05 2.23D-06 - d= 0,ls=0.0,diis 2 -31.9343162144 -1.12D-06 2.40D-05 2.05D-08 95.3 - 4.28D-06 1.30D-08 - d= 0,ls=0.0,diis 3 -31.9343161893 2.51D-08 1.57D-05 3.20D-08 95.8 - 2.80D-06 1.89D-08 - d= 0,ls=0.0,diis 4 -31.9343162410 -5.17D-08 2.40D-06 9.29D-10 96.3 - 4.96D-07 5.42D-10 - d= 0,ls=0.0,diis 5 -31.9343162425 -1.58D-09 4.05D-07 3.90D-11 96.7 - 9.49D-08 2.44D-11 - - - Total DFT energy = -31.934316242527 - One electron energy = -78.888125719696 - Coulomb energy = 35.355089445474 - Exchange-Corr. energy = -8.392694091878 - Nuclear repulsion energy = 19.991414123572 - - Numeric. integr. density = 14.999992772056 - - Total iterative time = 2.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-1.2D-06 hess= 2.7D-07 energy= -31.934316 mode=accept - new step= 1.00 predicted energy= -31.934316 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 17 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10167198 0.93394047 1.42257790 - 2 h 1.0000 -1.36277723 0.14892127 0.46332645 - 3 h 1.0000 -0.82573201 -3.18829332 -0.62446239 - 4 h 1.0000 1.35652122 -0.20678512 0.51677885 - 5 li 3.0000 2.10857629 1.02973691 -0.66277005 - 6 li 3.0000 -0.15466471 -1.25994802 0.04294421 - 7 li 3.0000 -1.72033890 1.52755998 -0.74319668 - 8 h 1.0000 -0.06568369 -3.32111025 -0.55274899 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9914141236 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.2042081486 0.2392404335 -0.0348464686 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934316242527 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.192132 1.764892 2.688282 -0.000096 0.000033 0.000009 - 2 h -2.575276 0.281420 0.875560 0.000082 -0.000083 0.000065 - 3 h -1.560407 -6.025001 -1.180063 0.000128 -0.000032 0.000030 - 4 h 2.563453 -0.390767 0.976570 -0.000059 -0.000096 -0.000003 - 5 li 3.984631 1.945921 -1.252454 0.000039 0.000065 -0.000013 - 6 li -0.292274 -2.380957 0.081153 0.000040 0.000113 -0.000139 - 7 li -3.250969 2.886670 -1.404438 0.000037 0.000011 0.000009 - 8 h -0.124124 -6.275988 -1.044544 -0.000170 -0.000011 0.000041 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 17 -31.93431624 -9.2D-07 0.00014 0.00002 0.00527 0.01694 98.1 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91860 -0.00003 - 2 Stretch 1 4 1.92260 -0.00000 - 3 Stretch 1 5 2.89578 0.00002 - 4 Stretch 1 6 2.60427 -0.00001 - 5 Stretch 1 7 2.89183 -0.00003 - 6 Stretch 2 6 1.90294 -0.00004 - 7 Stretch 2 7 1.86660 0.00001 - 8 Stretch 3 8 0.77489 -0.00014 - 9 Stretch 4 5 1.86706 0.00004 - 10 Stretch 4 6 1.90193 -0.00002 - 11 Stretch 6 8 2.14736 0.00002 - 12 Bend 1 2 6 85.91664 0.00002 - 13 Bend 1 2 7 99.62418 -0.00001 - 14 Bend 1 4 5 99.64832 -0.00001 - 15 Bend 1 4 6 85.83244 -0.00000 - 16 Bend 1 5 4 40.88476 -0.00001 - 17 Bend 1 6 8 162.07910 -0.00001 - 18 Bend 1 6 2 47.29389 -0.00001 - 19 Bend 1 6 4 47.41668 0.00000 - 20 Bend 1 7 2 40.85278 -0.00000 - 21 Bend 2 1 4 91.13836 -0.00001 - 22 Bend 2 1 5 100.51434 -0.00000 - 23 Bend 2 1 6 46.78947 -0.00001 - 24 Bend 2 1 7 39.52304 0.00001 - 25 Bend 2 6 8 142.96199 0.00001 - 26 Bend 2 6 4 92.25999 -0.00000 - 27 Bend 3 8 6 79.65988 0.00000 - 28 Bend 4 1 5 39.46692 0.00001 - 29 Bend 4 1 6 46.75088 -0.00000 - 30 Bend 4 1 7 100.38004 -0.00001 - 31 Bend 4 6 8 124.58943 -0.00001 - 32 Bend 5 1 6 73.41651 0.00001 - 33 Bend 5 1 7 83.71560 -0.00001 - 34 Bend 5 4 6 121.96362 0.00001 - 35 Bend 6 1 7 73.39099 -0.00000 - 36 Bend 6 2 7 121.71155 -0.00000 - 37 Torsion 1 2 6 8 157.89323 -0.00002 - 38 Torsion 1 2 6 4 -16.67109 0.00000 - 39 Torsion 1 4 6 8 -159.38837 0.00001 - 40 Torsion 1 4 6 2 16.63726 -0.00001 - 41 Torsion 1 5 4 6 91.09961 -0.00000 - 42 Torsion 1 6 8 3 124.61666 -0.00001 - 43 Torsion 1 6 2 7 98.79586 -0.00000 - 44 Torsion 1 6 4 5 -98.77812 0.00001 - 45 Torsion 1 7 2 6 -91.13897 -0.00002 - 46 Torsion 2 1 4 5 105.24873 0.00001 - 47 Torsion 2 1 4 6 -16.48767 0.00001 - 48 Torsion 2 1 5 4 -78.83562 0.00002 - 49 Torsion 2 1 6 8 -132.54967 0.00001 - 50 Torsion 2 1 6 4 157.08781 0.00000 - 51 Torsion 2 6 8 3 8.60975 0.00001 - 52 Torsion 2 6 1 4 -157.08781 -0.00000 - 53 Torsion 2 6 1 5 -122.75127 0.00000 - 54 Torsion 2 6 1 7 -34.49094 -0.00001 - 55 Torsion 2 6 4 5 -82.14086 0.00000 - 56 Torsion 2 7 1 4 79.03036 -0.00001 - 57 Torsion 2 7 1 5 114.95855 0.00000 - 58 Torsion 2 7 1 6 40.43194 -0.00001 - 59 Torsion 3 8 6 4 -177.99261 -0.00001 - 60 Torsion 4 1 2 6 16.47694 -0.00000 - 61 Torsion 4 1 2 7 -105.01631 -0.00000 - 62 Torsion 4 1 6 8 70.36252 0.00000 - 63 Torsion 4 5 1 6 -40.26750 0.00001 - 64 Torsion 4 5 1 7 -114.76667 0.00001 - 65 Torsion 4 6 1 5 34.33654 0.00001 - 66 Torsion 4 6 1 7 122.59687 -0.00001 - 67 Torsion 4 6 2 7 82.12478 0.00000 - 68 Torsion 5 1 2 6 55.06574 0.00000 - 69 Torsion 5 1 2 7 -66.42752 0.00001 - 70 Torsion 5 1 4 6 -121.73641 -0.00001 - 71 Torsion 5 1 6 8 104.69906 0.00001 - 72 Torsion 5 4 1 6 121.73641 0.00001 - 73 Torsion 5 4 1 7 66.57507 0.00000 - 74 Torsion 5 4 6 8 101.83351 0.00002 - 75 Torsion 6 1 2 7 -121.49325 0.00000 - 76 Torsion 6 2 1 7 121.49325 -0.00000 - 77 Torsion 6 4 1 7 -55.16133 -0.00000 - 78 Torsion 7 1 6 8 -167.04061 -0.00000 - 79 Torsion 7 2 6 8 -103.31091 -0.00002 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 98.1 - Time prior to 1st pass: 98.1 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343161884 -5.19D+01 3.98D-05 1.37D-06 98.7 - 2.60D-05 1.43D-06 - d= 0,ls=0.0,diis 2 -31.9343169623 -7.74D-07 2.14D-05 1.68D-08 99.2 - 3.77D-06 1.06D-08 - d= 0,ls=0.0,diis 3 -31.9343169477 1.47D-08 1.33D-05 2.28D-08 99.7 - 2.45D-06 1.38D-08 - d= 0,ls=0.0,diis 4 -31.9343169833 -3.57D-08 2.40D-06 8.86D-10 100.2 - 4.85D-07 5.07D-10 - d= 0,ls=0.0,diis 5 -31.9343169848 -1.48D-09 4.88D-07 4.92D-11 100.6 - 9.92D-08 2.96D-11 - - - Total DFT energy = -31.934316984795 - One electron energy = -78.893366341544 - Coulomb energy = 35.357596958793 - Exchange-Corr. energy = -8.392637343292 - Nuclear repulsion energy = 19.994089741247 - - Numeric. integr. density = 14.999993309341 - - Total iterative time = 2.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-9.8D-07 hess= 2.4D-07 energy= -31.934317 mode=accept - new step= 1.00 predicted energy= -31.934317 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 18 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10229233 0.93471237 1.42247790 - 2 h 1.0000 -1.36268623 0.14788548 0.46450098 - 3 h 1.0000 -0.82517072 -3.18305879 -0.63165541 - 4 h 1.0000 1.35731392 -0.20636280 0.51769213 - 5 li 3.0000 2.10779550 1.02813899 -0.66434482 - 6 li 3.0000 -0.15392395 -1.26070121 0.04578154 - 7 li 3.0000 -1.72116195 1.52456810 -0.74395774 - 8 h 1.0000 -0.06688593 -3.32116023 -0.54804529 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9940897412 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.2032906990 0.2219642568 -0.0333290035 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934316984795 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.193304 1.766350 2.688093 -0.000080 0.000026 0.000016 - 2 h -2.575104 0.279463 0.877780 0.000064 -0.000092 0.000051 - 3 h -1.559347 -6.015109 -1.193656 -0.000120 0.000043 0.000008 - 4 h 2.564951 -0.389969 0.978296 -0.000040 -0.000079 -0.000011 - 5 li 3.983156 1.942901 -1.255430 0.000029 0.000051 -0.000003 - 6 li -0.290874 -2.382380 0.086515 0.000031 0.000092 -0.000135 - 7 li -3.252524 2.881016 -1.405876 0.000033 0.000010 0.000005 - 8 h -0.126396 -6.276083 -1.035655 0.000083 -0.000052 0.000070 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 18 -31.93431698 -7.4D-07 0.00012 0.00002 0.00445 0.01358 101.9 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91911 -0.00002 - 2 Stretch 1 4 1.92244 -0.00000 - 3 Stretch 1 5 2.89579 0.00002 - 4 Stretch 1 6 2.60399 -0.00001 - 5 Stretch 1 7 2.89247 -0.00002 - 6 Stretch 2 6 1.90277 -0.00004 - 7 Stretch 2 7 1.86658 0.00001 - 8 Stretch 3 8 0.77528 0.00012 - 9 Stretch 4 5 1.86666 0.00003 - 10 Stretch 4 6 1.90215 -0.00001 - 11 Stretch 6 8 2.14609 -0.00002 - 12 Bend 1 2 6 85.89542 0.00002 - 13 Bend 1 2 7 99.63616 -0.00001 - 14 Bend 1 4 5 99.66874 -0.00000 - 15 Bend 1 4 6 85.81942 -0.00000 - 16 Bend 1 5 4 40.87745 -0.00001 - 17 Bend 1 6 8 162.12963 -0.00001 - 18 Bend 1 6 2 47.31537 -0.00000 - 19 Bend 1 6 4 47.41728 0.00000 - 20 Bend 1 7 2 40.85326 -0.00000 - 21 Bend 2 1 4 91.14910 -0.00001 - 22 Bend 2 1 5 100.49641 -0.00000 - 23 Bend 2 1 6 46.78920 -0.00001 - 24 Bend 2 1 7 39.51058 0.00001 - 25 Bend 2 6 8 142.88230 0.00000 - 26 Bend 2 6 4 92.28021 0.00000 - 27 Bend 3 8 6 79.58071 -0.00002 - 28 Bend 4 1 5 39.45381 0.00001 - 29 Bend 4 1 6 46.76331 -0.00000 - 30 Bend 4 1 7 100.37477 -0.00001 - 31 Bend 4 6 8 124.65252 -0.00001 - 32 Bend 5 1 6 73.40236 0.00001 - 33 Bend 5 1 7 83.70000 -0.00001 - 34 Bend 5 4 6 121.93067 0.00001 - 35 Bend 6 1 7 73.37657 -0.00000 - 36 Bend 6 2 7 121.70329 -0.00000 - 37 Torsion 1 2 6 8 157.94884 -0.00002 - 38 Torsion 1 2 6 4 -16.67465 0.00000 - 39 Torsion 1 4 6 8 -159.41201 0.00001 - 40 Torsion 1 4 6 2 16.64657 -0.00000 - 41 Torsion 1 5 4 6 91.09089 -0.00001 - 42 Torsion 1 6 8 3 125.48545 -0.00001 - 43 Torsion 1 6 2 7 98.79673 -0.00000 - 44 Torsion 1 6 4 5 -98.79338 0.00001 - 45 Torsion 1 7 2 6 -91.11967 -0.00001 - 46 Torsion 2 1 4 5 105.21058 0.00001 - 47 Torsion 2 1 4 6 -16.49078 0.00001 - 48 Torsion 2 1 5 4 -78.87037 0.00002 - 49 Torsion 2 1 6 8 -132.41336 0.00001 - 50 Torsion 2 1 6 4 157.08336 0.00000 - 51 Torsion 2 6 8 3 9.55901 0.00001 - 52 Torsion 2 6 1 4 -157.08336 -0.00000 - 53 Torsion 2 6 1 5 -122.74002 -0.00000 - 54 Torsion 2 6 1 7 -34.48833 -0.00001 - 55 Torsion 2 6 4 5 -82.14681 0.00000 - 56 Torsion 2 7 1 4 79.04928 -0.00001 - 57 Torsion 2 7 1 5 114.95802 0.00000 - 58 Torsion 2 7 1 6 40.44136 -0.00001 - 59 Torsion 3 8 6 4 -176.97627 -0.00001 - 60 Torsion 4 1 2 6 16.48358 -0.00000 - 61 Torsion 4 1 2 7 -104.99824 -0.00000 - 62 Torsion 4 1 6 8 70.50329 0.00001 - 63 Torsion 4 5 1 6 -40.29934 0.00001 - 64 Torsion 4 5 1 7 -114.78824 0.00001 - 65 Torsion 4 6 1 5 34.34334 0.00000 - 66 Torsion 4 6 1 7 122.59503 -0.00001 - 67 Torsion 4 6 2 7 82.12208 0.00000 - 68 Torsion 5 1 2 6 55.06530 0.00000 - 69 Torsion 5 1 2 7 -66.41652 0.00000 - 70 Torsion 5 1 4 6 -121.70136 -0.00001 - 71 Torsion 5 1 6 8 104.84662 0.00001 - 72 Torsion 5 4 1 6 121.70136 0.00001 - 73 Torsion 5 4 1 7 66.54590 0.00000 - 74 Torsion 5 4 6 8 101.79462 0.00002 - 75 Torsion 6 1 2 7 -121.48182 0.00000 - 76 Torsion 6 2 1 7 121.48182 -0.00000 - 77 Torsion 6 4 1 7 -55.15546 -0.00000 - 78 Torsion 7 1 6 8 -166.90168 -0.00000 - 79 Torsion 7 2 6 8 -103.25443 -0.00002 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 102.0 - Time prior to 1st pass: 102.0 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343174134 -5.19D+01 2.99D-05 5.09D-07 102.6 - 2.11D-05 5.57D-07 - d= 0,ls=0.0,diis 2 -31.9343177775 -3.64D-07 1.85D-05 1.30D-08 103.0 - 3.10D-06 7.97D-09 - d= 0,ls=0.0,diis 3 -31.9343177700 7.48D-09 1.05D-05 1.55D-08 103.6 - 2.04D-06 9.98D-09 - d= 0,ls=0.0,diis 4 -31.9343177932 -2.32D-08 2.00D-06 5.90D-10 104.1 - 4.02D-07 3.27D-10 - d= 0,ls=0.0,diis 5 -31.9343177942 -9.77D-10 4.71D-07 3.90D-11 104.6 - 8.52D-08 2.38D-11 - - - Total DFT energy = -31.934317794222 - One electron energy = -78.896913713316 - Coulomb energy = 35.359263084658 - Exchange-Corr. energy = -8.392600306967 - Nuclear repulsion energy = 19.995933141403 - - Numeric. integr. density = 14.999993836131 - - Total iterative time = 2.6s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-9.4D-07 hess= 1.3D-07 energy= -31.934318 mode=accept - new step= 1.00 predicted energy= -31.934318 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 19 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10282585 0.93568469 1.42243915 - 2 h 1.0000 -1.36279360 0.14726474 0.46542982 - 3 h 1.0000 -0.82484611 -3.17954006 -0.63601827 - 4 h 1.0000 1.35804818 -0.20588415 0.51886571 - 5 li 3.0000 2.10703206 1.02631089 -0.66567318 - 6 li 3.0000 -0.15338304 -1.26126386 0.04881037 - 7 li 3.0000 -1.72176171 1.52211257 -0.74492988 - 8 h 1.0000 -0.06754866 -3.32066290 -0.54647444 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9959331414 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.2021993265 0.2073227807 -0.0307227188 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934317794222 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.194313 1.768188 2.688020 -0.000061 0.000018 0.000025 - 2 h -2.575306 0.278290 0.879535 0.000039 -0.000098 0.000032 - 3 h -1.558733 -6.008459 -1.201900 -0.000273 0.000091 -0.000010 - 4 h 2.566339 -0.389065 0.980514 -0.000013 -0.000056 -0.000023 - 5 li 3.981713 1.939446 -1.257940 0.000014 0.000032 0.000010 - 6 li -0.289852 -2.383443 0.092238 0.000026 0.000082 -0.000125 - 7 li -3.253658 2.876376 -1.407713 0.000028 0.000011 0.000001 - 8 h -0.127648 -6.275143 -1.032687 0.000240 -0.000079 0.000090 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 19 -31.93431779 -8.1D-07 0.00028 0.00003 0.00304 0.00823 105.9 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91977 -0.00001 - 2 Stretch 1 4 1.92229 -0.00000 - 3 Stretch 1 5 2.89573 0.00001 - 4 Stretch 1 6 2.60367 -0.00002 - 5 Stretch 1 7 2.89318 -0.00001 - 6 Stretch 2 6 1.90268 -0.00004 - 7 Stretch 2 7 1.86656 0.00001 - 8 Stretch 3 8 0.77552 0.00028 - 9 Stretch 4 5 1.86612 0.00001 - 10 Stretch 4 6 1.90242 -0.00001 - 11 Stretch 6 8 2.14543 -0.00004 - 12 Bend 1 2 6 85.86610 0.00001 - 13 Bend 1 2 7 99.64681 -0.00001 - 14 Bend 1 4 5 99.69049 -0.00000 - 15 Bend 1 4 6 85.80265 -0.00001 - 16 Bend 1 5 4 40.87146 -0.00000 - 17 Bend 1 6 8 162.25140 -0.00001 - 18 Bend 1 6 2 47.34225 0.00000 - 19 Bend 1 6 4 47.41901 0.00000 - 20 Bend 1 7 2 40.85646 0.00000 - 21 Bend 2 1 4 91.16319 -0.00001 - 22 Bend 2 1 5 100.47316 -0.00000 - 23 Bend 2 1 6 46.79165 -0.00002 - 24 Bend 2 1 7 39.49673 0.00001 - 25 Bend 2 6 8 142.82443 -0.00000 - 26 Bend 2 6 4 92.30490 0.00001 - 27 Bend 3 8 6 79.53087 -0.00003 - 28 Bend 4 1 5 39.43805 0.00000 - 29 Bend 4 1 6 46.77834 0.00000 - 30 Bend 4 1 7 100.37244 -0.00001 - 31 Bend 4 6 8 124.70027 -0.00001 - 32 Bend 5 1 6 73.38620 0.00001 - 33 Bend 5 1 7 83.68167 -0.00001 - 34 Bend 5 4 6 121.89311 0.00000 - 35 Bend 6 1 7 73.36645 -0.00001 - 36 Bend 6 2 7 121.70378 -0.00000 - 37 Torsion 1 2 6 8 158.15989 -0.00001 - 38 Torsion 1 2 6 4 -16.68455 0.00000 - 39 Torsion 1 4 6 8 -159.54972 0.00001 - 40 Torsion 1 4 6 2 16.66340 -0.00000 - 41 Torsion 1 5 4 6 91.07766 -0.00001 - 42 Torsion 1 6 8 3 126.07541 -0.00001 - 43 Torsion 1 6 2 7 98.79126 -0.00000 - 44 Torsion 1 6 4 5 -98.80779 0.00001 - 45 Torsion 1 7 2 6 -91.09150 -0.00001 - 46 Torsion 2 1 4 5 105.16049 0.00001 - 47 Torsion 2 1 4 6 -16.50057 0.00001 - 48 Torsion 2 1 5 4 -78.91626 0.00001 - 49 Torsion 2 1 6 8 -132.48809 0.00001 - 50 Torsion 2 1 6 4 157.07047 0.00000 - 51 Torsion 2 6 8 3 9.90353 0.00001 - 52 Torsion 2 6 1 4 -157.07047 -0.00000 - 53 Torsion 2 6 1 5 -122.71992 -0.00000 - 54 Torsion 2 6 1 7 -34.48048 -0.00001 - 55 Torsion 2 6 4 5 -82.14439 0.00000 - 56 Torsion 2 7 1 4 79.06934 -0.00001 - 57 Torsion 2 7 1 5 114.95313 -0.00000 - 58 Torsion 2 7 1 6 40.44790 -0.00001 - 59 Torsion 3 8 6 4 -176.36633 -0.00001 - 60 Torsion 4 1 2 6 16.49687 -0.00000 - 61 Torsion 4 1 2 7 -104.98111 0.00000 - 62 Torsion 4 1 6 8 70.44145 0.00001 - 63 Torsion 4 5 1 6 -40.33653 0.00000 - 64 Torsion 4 5 1 7 -114.82050 0.00001 - 65 Torsion 4 6 1 5 34.35054 0.00000 - 66 Torsion 4 6 1 7 122.58999 -0.00001 - 67 Torsion 4 6 2 7 82.10671 -0.00000 - 68 Torsion 5 1 2 6 55.07073 0.00000 - 69 Torsion 5 1 2 7 -66.40724 0.00000 - 70 Torsion 5 1 4 6 -121.66106 -0.00000 - 71 Torsion 5 1 6 8 104.79199 0.00001 - 72 Torsion 5 4 1 6 121.66106 0.00000 - 73 Torsion 5 4 1 7 66.50593 0.00000 - 74 Torsion 5 4 6 8 101.64250 0.00002 - 75 Torsion 6 1 2 7 -121.47798 0.00000 - 76 Torsion 6 2 1 7 121.47798 -0.00000 - 77 Torsion 6 4 1 7 -55.15513 -0.00000 - 78 Torsion 7 1 6 8 -166.96856 0.00000 - 79 Torsion 7 2 6 8 -103.04884 -0.00002 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 105.9 - Time prior to 1st pass: 105.9 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343185616 -5.19D+01 6.01D-05 1.05D-06 106.5 - 4.46D-05 1.28D-06 - d= 0,ls=0.0,diis 2 -31.9343196820 -1.12D-06 3.64D-05 6.09D-08 107.0 - 6.21D-06 3.72D-08 - d= 0,ls=0.0,diis 3 -31.9343196736 8.37D-09 1.87D-05 5.51D-08 107.5 - 3.91D-06 3.68D-08 - d= 0,ls=0.0,diis 4 -31.9343197538 -8.02D-08 4.12D-06 2.35D-09 108.0 - 7.54D-07 1.13D-09 - d= 0,ls=0.0,diis 5 -31.9343197578 -3.96D-09 1.06D-06 1.48D-10 108.4 - 1.67D-07 8.77D-11 - - - Total DFT energy = -31.934319757777 - One electron energy = -78.902440642593 - Coulomb energy = 35.361804503220 - Exchange-Corr. energy = -8.392555599339 - Nuclear repulsion energy = 19.998871980935 - - Numeric. integr. density = 14.999994963178 - - Total iterative time = 2.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-2.6D-06 hess= 6.1D-07 energy= -31.934320 mode=accept - new step= 1.00 predicted energy= -31.934320 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 20 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10373241 0.93812070 1.42244190 - 2 h 1.0000 -1.36338163 0.14653357 0.46688678 - 3 h 1.0000 -0.82497606 -3.17486570 -0.63919020 - 4 h 1.0000 1.35957318 -0.20478263 0.52202130 - 5 li 3.0000 2.10540370 1.02181061 -0.66803099 - 6 li 3.0000 -0.15244418 -1.26227766 0.05587034 - 7 li 3.0000 -1.72261411 1.51752768 -0.74763115 - 8 h 1.0000 -0.06772033 -3.31804465 -0.54991870 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9988719809 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1997980771 0.1783609831 -0.0231500938 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934319757777 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.196026 1.772791 2.688025 -0.000012 -0.000005 0.000048 - 2 h -2.576418 0.276908 0.882288 -0.000032 -0.000104 -0.000017 - 3 h -1.558979 -5.999626 -1.207894 -0.000467 0.000149 -0.000032 - 4 h 2.569221 -0.386983 0.986477 0.000061 0.000003 -0.000055 - 5 li 3.978636 1.930942 -1.262396 -0.000025 -0.000022 0.000045 - 6 li -0.288078 -2.385359 0.105580 0.000023 0.000077 -0.000092 - 7 li -3.255269 2.867711 -1.412818 0.000015 0.000015 -0.000006 - 8 h -0.127973 -6.270195 -1.039196 0.000437 -0.000114 0.000110 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 20 -31.93431976 -2.0D-06 0.00049 0.00006 0.00523 0.01332 109.8 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92149 0.00002 - 2 Stretch 1 4 1.92201 0.00000 - 3 Stretch 1 5 2.89547 -0.00001 - 4 Stretch 1 6 2.60286 -0.00001 - 5 Stretch 1 7 2.89490 0.00001 - 6 Stretch 2 6 1.90264 -0.00004 - 7 Stretch 2 7 1.86647 0.00001 - 8 Stretch 3 8 0.77583 0.00049 - 9 Stretch 4 5 1.86468 -0.00003 - 10 Stretch 4 6 1.90310 0.00001 - 11 Stretch 6 8 2.14484 -0.00006 - 12 Bend 1 2 6 85.78609 -0.00000 - 13 Bend 1 2 7 99.66824 -0.00001 - 14 Bend 1 4 5 99.73992 0.00001 - 15 Bend 1 4 6 85.75889 -0.00001 - 16 Bend 1 5 4 40.86128 0.00000 - 17 Bend 1 6 8 162.68241 -0.00001 - 18 Bend 1 6 2 47.41087 0.00002 - 19 Bend 1 6 4 47.42558 0.00001 - 20 Bend 1 7 2 40.86820 0.00001 - 21 Bend 2 1 4 91.20015 -0.00001 - 22 Bend 2 1 5 100.41074 -0.00000 - 23 Bend 2 1 6 46.80304 -0.00001 - 24 Bend 2 1 7 39.46355 0.00000 - 25 Bend 2 6 8 142.73597 -0.00001 - 26 Bend 2 6 4 92.36711 0.00002 - 27 Bend 3 8 6 79.45880 -0.00005 - 28 Bend 4 1 5 39.39880 -0.00001 - 29 Bend 4 1 6 46.81553 0.00001 - 30 Bend 4 1 7 100.37292 -0.00001 - 31 Bend 4 6 8 124.77753 -0.00001 - 32 Bend 5 1 6 73.34643 -0.00000 - 33 Bend 5 1 7 83.63523 -0.00000 - 34 Bend 5 4 6 121.80173 0.00000 - 35 Bend 6 1 7 73.35375 -0.00001 - 36 Bend 6 2 7 121.72313 -0.00000 - 37 Torsion 1 2 6 8 158.97071 -0.00001 - 38 Torsion 1 2 6 4 -16.71999 -0.00000 - 39 Torsion 1 4 6 8 -160.10877 0.00001 - 40 Torsion 1 4 6 2 16.71593 0.00001 - 41 Torsion 1 5 4 6 91.03969 -0.00001 - 42 Torsion 1 6 8 3 126.75417 -0.00001 - 43 Torsion 1 6 2 7 98.76775 -0.00001 - 44 Torsion 1 6 4 5 -98.83699 0.00000 - 45 Torsion 1 7 2 6 -91.01315 0.00001 - 46 Torsion 2 1 4 5 105.02600 0.00000 - 47 Torsion 2 1 4 6 -16.53645 0.00000 - 48 Torsion 2 1 5 4 -79.03949 0.00001 - 49 Torsion 2 1 6 8 -133.11948 0.00001 - 50 Torsion 2 1 6 4 157.02409 -0.00000 - 51 Torsion 2 6 8 3 9.31938 0.00000 - 52 Torsion 2 6 1 4 -157.02409 0.00000 - 53 Torsion 2 6 1 5 -122.65658 -0.00001 - 54 Torsion 2 6 1 7 -34.45223 -0.00000 - 55 Torsion 2 6 4 5 -82.12106 0.00001 - 56 Torsion 2 7 1 4 79.11496 0.00000 - 57 Torsion 2 7 1 5 114.93335 -0.00001 - 58 Torsion 2 7 1 6 40.45627 -0.00001 - 59 Torsion 3 8 6 4 -175.92498 -0.00000 - 60 Torsion 4 1 2 6 16.53993 0.00000 - 61 Torsion 4 1 2 7 -104.94569 0.00001 - 62 Torsion 4 1 6 8 69.85643 0.00001 - 63 Torsion 4 5 1 6 -40.42795 -0.00001 - 64 Torsion 4 5 1 7 -114.91292 0.00001 - 65 Torsion 4 6 1 5 34.36751 -0.00001 - 66 Torsion 4 6 1 7 122.57186 -0.00000 - 67 Torsion 4 6 2 7 82.04776 -0.00001 - 68 Torsion 5 1 2 6 55.09547 -0.00001 - 69 Torsion 5 1 2 7 -66.39015 -0.00001 - 70 Torsion 5 1 4 6 -121.56245 0.00000 - 71 Torsion 5 1 6 8 104.22394 0.00000 - 72 Torsion 5 4 1 6 121.56245 -0.00000 - 73 Torsion 5 4 1 7 66.39600 0.00000 - 74 Torsion 5 4 6 8 101.05424 0.00001 - 75 Torsion 6 1 2 7 -121.48562 0.00000 - 76 Torsion 6 2 1 7 121.48562 -0.00000 - 77 Torsion 6 4 1 7 -55.16645 0.00000 - 78 Torsion 7 1 6 8 -167.57171 0.00001 - 79 Torsion 7 2 6 8 -102.26154 -0.00002 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 109.9 - Time prior to 1st pass: 109.9 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343195628 -5.19D+01 8.65D-05 3.48D-06 110.5 - 5.37D-05 3.72D-06 - d= 0,ls=0.0,diis 2 -31.9343218426 -2.28D-06 3.78D-05 7.27D-08 111.0 - 6.98D-06 4.44D-08 - d= 0,ls=0.0,diis 3 -31.9343218199 2.27D-08 2.06D-05 7.34D-08 111.4 - 4.13D-06 4.70D-08 - d= 0,ls=0.0,diis 4 -31.9343219259 -1.06D-07 5.26D-06 3.31D-09 111.9 - 7.99D-07 1.26D-09 - d= 0,ls=0.0,diis 5 -31.9343219318 -5.87D-09 1.35D-06 2.11D-10 112.4 - 1.94D-07 8.91D-11 - - - Total DFT energy = -31.934321931802 - One electron energy = -78.904854963575 - Coulomb energy = 35.362805672341 - Exchange-Corr. energy = -8.392558093792 - Nuclear repulsion energy = 20.000285453224 - - Numeric. integr. density = 14.999996031552 - - Total iterative time = 2.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-2.9D-06 hess= 7.3D-07 energy= -31.934322 mode=accept - new step= 1.00 predicted energy= -31.934322 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 21 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10418279 0.94090874 1.42253588 - 2 h 1.0000 -1.36424546 0.14656901 0.46756107 - 3 h 1.0000 -0.82637997 -3.17444470 -0.63361071 - 4 h 1.0000 1.36094373 -0.20360046 0.52588626 - 5 li 3.0000 2.10396837 1.01702958 -0.66952069 - 6 li 3.0000 -0.15168260 -1.26302245 0.06324194 - 7 li 3.0000 -1.72280091 1.51393350 -0.75107819 - 8 h 1.0000 -0.06641299 -3.31335130 -0.56256625 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 20.0002854532 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1982478913 0.1544296717 -0.0135925341 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934321931802 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.196877 1.778060 2.688203 0.000036 -0.000031 0.000073 - 2 h -2.578050 0.276975 0.883562 -0.000112 -0.000100 -0.000073 - 3 h -1.561632 -5.998831 -1.197351 -0.000464 0.000141 -0.000023 - 4 h 2.571811 -0.384749 0.993781 0.000145 0.000069 -0.000092 - 5 li 3.975924 1.921907 -1.265211 -0.000070 -0.000082 0.000085 - 6 li -0.286639 -2.386766 0.119510 0.000030 0.000091 -0.000047 - 7 li -3.255622 2.860919 -1.419332 0.000001 0.000021 -0.000011 - 8 h -0.125502 -6.261326 -1.063096 0.000434 -0.000110 0.000088 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 21 -31.93432193 -2.2D-06 0.00048 0.00006 0.00724 0.02391 113.8 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92334 0.00004 - 2 Stretch 1 4 1.92180 0.00001 - 3 Stretch 1 5 2.89511 -0.00004 - 4 Stretch 1 6 2.60201 -0.00001 - 5 Stretch 1 7 2.89669 0.00004 - 6 Stretch 2 6 1.90282 -0.00003 - 7 Stretch 2 7 1.86637 0.00000 - 8 Stretch 3 8 0.77582 0.00048 - 9 Stretch 4 5 1.86307 -0.00008 - 10 Stretch 4 6 1.90380 0.00002 - 11 Stretch 6 8 2.14540 -0.00005 - 12 Bend 1 2 6 85.69455 -0.00002 - 13 Bend 1 2 7 99.68885 -0.00000 - 14 Bend 1 4 5 99.78728 0.00001 - 15 Bend 1 4 6 85.71045 -0.00002 - 16 Bend 1 5 4 40.85522 0.00001 - 17 Bend 1 6 8 163.32542 -0.00001 - 18 Bend 1 6 2 47.48397 0.00003 - 19 Bend 1 6 4 47.43540 0.00001 - 20 Bend 1 7 2 40.88228 0.00001 - 21 Bend 2 1 4 91.24104 0.00000 - 22 Bend 2 1 5 100.33689 -0.00001 - 23 Bend 2 1 6 46.82149 -0.00001 - 24 Bend 2 1 7 39.42887 -0.00001 - 25 Bend 2 6 8 142.68077 -0.00002 - 26 Bend 2 6 4 92.43242 0.00003 - 27 Bend 3 8 6 79.43607 -0.00005 - 28 Bend 4 1 5 39.35750 -0.00003 - 29 Bend 4 1 6 46.85415 0.00001 - 30 Bend 4 1 7 100.37924 -0.00001 - 31 Bend 4 6 8 124.82864 -0.00001 - 32 Bend 5 1 6 73.30346 -0.00001 - 33 Bend 5 1 7 83.58238 0.00001 - 34 Bend 5 4 6 121.70443 -0.00000 - 35 Bend 6 1 7 73.35369 -0.00002 - 36 Bend 6 2 7 121.76327 0.00000 - 37 Torsion 1 2 6 8 160.22414 -0.00000 - 38 Torsion 1 2 6 4 -16.77056 -0.00001 - 39 Torsion 1 4 6 8 -160.99688 0.00001 - 40 Torsion 1 4 6 2 16.78399 0.00001 - 41 Torsion 1 5 4 6 90.99369 -0.00002 - 42 Torsion 1 6 8 3 126.58845 -0.00001 - 43 Torsion 1 6 2 7 98.73653 -0.00001 - 44 Torsion 1 6 4 5 -98.86089 -0.00000 - 45 Torsion 1 7 2 6 -90.92432 0.00002 - 46 Torsion 2 1 4 5 104.86865 -0.00001 - 47 Torsion 2 1 4 6 -16.58835 -0.00000 - 48 Torsion 2 1 5 4 -79.18306 -0.00000 - 49 Torsion 2 1 6 8 -134.36754 0.00001 - 50 Torsion 2 1 6 4 156.95770 -0.00001 - 51 Torsion 2 6 8 3 6.94746 -0.00000 - 52 Torsion 2 6 1 4 -156.95770 0.00001 - 53 Torsion 2 6 1 5 -122.57159 -0.00001 - 54 Torsion 2 6 1 7 -34.41202 0.00000 - 55 Torsion 2 6 4 5 -82.07689 0.00001 - 56 Torsion 2 7 1 4 79.15897 0.00001 - 57 Torsion 2 7 1 5 114.90393 -0.00002 - 58 Torsion 2 7 1 6 40.45697 -0.00000 - 59 Torsion 3 8 6 4 -176.71119 0.00000 - 60 Torsion 4 1 2 6 16.59748 0.00001 - 61 Torsion 4 1 2 7 -104.91509 0.00001 - 62 Torsion 4 1 6 8 68.67476 0.00001 - 63 Torsion 4 5 1 6 -40.52502 -0.00002 - 64 Torsion 4 5 1 7 -115.02613 0.00000 - 65 Torsion 4 6 1 5 34.38611 -0.00002 - 66 Torsion 4 6 1 7 122.54567 -0.00000 - 67 Torsion 4 6 2 7 81.96597 -0.00002 - 68 Torsion 5 1 2 6 55.13562 -0.00002 - 69 Torsion 5 1 2 7 -66.37695 -0.00001 - 70 Torsion 5 1 4 6 -121.45700 0.00001 - 71 Torsion 5 1 6 8 103.06088 -0.00000 - 72 Torsion 5 4 1 6 121.45700 -0.00001 - 73 Torsion 5 4 1 7 66.26488 0.00000 - 74 Torsion 5 4 6 8 100.14223 0.00001 - 75 Torsion 6 1 2 7 -121.51256 0.00000 - 76 Torsion 6 2 1 7 121.51256 -0.00000 - 77 Torsion 6 4 1 7 -55.19212 0.00001 - 78 Torsion 7 1 6 8 -168.77956 0.00001 - 79 Torsion 7 2 6 8 -101.03932 -0.00002 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 113.9 - Time prior to 1st pass: 113.9 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343188513 -5.19D+01 1.18D-04 9.61D-06 114.5 - 6.04D-05 9.77D-06 - d= 0,ls=0.0,diis 2 -31.9343237196 -4.87D-06 3.07D-05 6.14D-08 114.9 - 6.50D-06 3.90D-08 - d= 0,ls=0.0,diis 3 -31.9343237014 1.83D-08 1.94D-05 5.79D-08 115.4 - 3.50D-06 3.21D-08 - d= 0,ls=0.0,diis 4 -31.9343237881 -8.67D-08 5.96D-06 4.19D-09 115.9 - 7.48D-07 1.48D-09 - d= 0,ls=0.0,diis 5 -31.9343237960 -7.98D-09 1.16D-06 1.63D-10 116.4 - 1.75D-07 5.20D-11 - - - Total DFT energy = -31.934323796044 - One electron energy = -78.903153724224 - Coulomb energy = 35.361854179371 - Exchange-Corr. energy = -8.392616290691 - Nuclear repulsion energy = 19.999592039500 - - Numeric. integr. density = 14.999996743650 - - Total iterative time = 2.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-2.7D-06 hess= 8.3D-07 energy= -31.934324 mode=accept - new step= 1.00 predicted energy= -31.934324 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 22 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10386989 0.94329489 1.42267328 - 2 h 1.0000 -1.36500598 0.14749864 0.46719738 - 3 h 1.0000 -0.82834580 -3.17941233 -0.61903259 - 4 h 1.0000 1.36157374 -0.20276882 0.52942780 - 5 li 3.0000 2.10329551 1.01353076 -0.66951409 - 6 li 3.0000 -0.15137211 -1.26329198 0.06869970 - 7 li 3.0000 -1.72206452 1.51248214 -0.75442481 - 8 h 1.0000 -0.06437777 -3.30731139 -0.58257739 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9995920395 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1984789042 0.1437203817 -0.0050692950 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934323796044 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.196286 1.782569 2.688463 0.000065 -0.000050 0.000091 - 2 h -2.579487 0.278732 0.882875 -0.000168 -0.000086 -0.000114 - 3 h -1.565347 -6.008218 -1.169802 -0.000238 0.000065 0.000005 - 4 h 2.573001 -0.383178 1.000473 0.000204 0.000112 -0.000117 - 5 li 3.974652 1.915295 -1.265198 -0.000103 -0.000125 0.000111 - 6 li -0.286052 -2.387276 0.129824 0.000046 0.000122 -0.000003 - 7 li -3.254230 2.858177 -1.425656 -0.000010 0.000029 -0.000013 - 8 h -0.121656 -6.249912 -1.100912 0.000203 -0.000067 0.000040 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 22 -31.93432380 -1.9D-06 0.00024 0.00004 0.01063 0.03781 117.7 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92453 0.00006 - 2 Stretch 1 4 1.92176 0.00001 - 3 Stretch 1 5 2.89480 -0.00005 - 4 Stretch 1 6 2.60143 -0.00001 - 5 Stretch 1 7 2.89789 0.00005 - 6 Stretch 2 6 1.90317 -0.00001 - 7 Stretch 2 7 1.86629 0.00000 - 8 Stretch 3 8 0.77546 0.00024 - 9 Stretch 4 5 1.86199 -0.00011 - 10 Stretch 4 6 1.90420 0.00003 - 11 Stretch 6 8 2.14703 -0.00001 - 12 Bend 1 2 6 85.62790 -0.00003 - 13 Bend 1 2 7 99.70466 0.00000 - 14 Bend 1 4 5 99.81298 0.00002 - 15 Bend 1 4 6 85.67663 -0.00003 - 16 Bend 1 5 4 40.85549 0.00002 - 17 Bend 1 6 8 164.03487 -0.00001 - 18 Bend 1 6 2 47.53126 0.00004 - 19 Bend 1 6 4 47.44528 0.00001 - 20 Bend 1 7 2 40.89017 0.00001 - 21 Bend 2 1 4 91.26892 0.00001 - 22 Bend 2 1 5 100.27528 -0.00001 - 23 Bend 2 1 6 46.84084 -0.00001 - 24 Bend 2 1 7 39.40517 -0.00001 - 25 Bend 2 6 8 142.66222 -0.00003 - 26 Bend 2 6 4 92.47326 0.00004 - 27 Bend 3 8 6 79.47421 -0.00002 - 28 Bend 4 1 5 39.33153 -0.00004 - 29 Bend 4 1 6 46.87809 0.00002 - 30 Bend 4 1 7 100.38751 -0.00000 - 31 Bend 4 6 8 124.84915 -0.00001 - 32 Bend 5 1 6 73.27263 -0.00002 - 33 Bend 5 1 7 83.53840 0.00001 - 34 Bend 5 4 6 121.63545 -0.00001 - 35 Bend 6 1 7 73.36729 -0.00002 - 36 Bend 6 2 7 121.81063 0.00000 - 37 Torsion 1 2 6 8 161.63490 -0.00000 - 38 Torsion 1 2 6 4 -16.82004 -0.00001 - 39 Torsion 1 4 6 8 -162.01429 0.00001 - 40 Torsion 1 4 6 2 16.84388 0.00002 - 41 Torsion 1 5 4 6 90.95676 -0.00002 - 42 Torsion 1 6 8 3 125.45480 -0.00000 - 43 Torsion 1 6 2 7 98.71500 -0.00001 - 44 Torsion 1 6 4 5 -98.86899 -0.00000 - 45 Torsion 1 7 2 6 -90.86339 0.00003 - 46 Torsion 2 1 4 5 104.74251 -0.00001 - 47 Torsion 2 1 4 6 -16.63963 -0.00001 - 48 Torsion 2 1 5 4 -79.29634 -0.00001 - 49 Torsion 2 1 6 8 -135.99212 0.00000 - 50 Torsion 2 1 6 4 156.89247 -0.00001 - 51 Torsion 2 6 8 3 3.12346 -0.00001 - 52 Torsion 2 6 1 4 -156.89247 0.00001 - 53 Torsion 2 6 1 5 -122.49040 -0.00001 - 54 Torsion 2 6 1 7 -34.37352 0.00001 - 55 Torsion 2 6 4 5 -82.02511 0.00001 - 56 Torsion 2 7 1 4 79.18394 0.00001 - 57 Torsion 2 7 1 5 114.87564 -0.00002 - 58 Torsion 2 7 1 6 40.44907 -0.00000 - 59 Torsion 3 8 6 4 -178.75760 0.00000 - 60 Torsion 4 1 2 6 16.65007 0.00001 - 61 Torsion 4 1 2 7 -104.90055 0.00001 - 62 Torsion 4 1 6 8 67.11541 0.00001 - 63 Torsion 4 5 1 6 -40.59127 -0.00002 - 64 Torsion 4 5 1 7 -115.11997 -0.00000 - 65 Torsion 4 6 1 5 34.40207 -0.00002 - 66 Torsion 4 6 1 7 122.51895 -0.00000 - 67 Torsion 4 6 2 7 81.89496 -0.00002 - 68 Torsion 5 1 2 6 55.18062 -0.00002 - 69 Torsion 5 1 2 7 -66.37000 -0.00002 - 70 Torsion 5 1 4 6 -121.38214 0.00001 - 71 Torsion 5 1 6 8 101.51749 -0.00001 - 72 Torsion 5 4 1 6 121.38214 -0.00001 - 73 Torsion 5 4 1 7 66.15745 -0.00000 - 74 Torsion 5 4 6 8 99.11671 0.00001 - 75 Torsion 6 1 2 7 -121.55062 0.00000 - 76 Torsion 6 2 1 7 121.55062 -0.00000 - 77 Torsion 6 4 1 7 -55.22469 0.00001 - 78 Torsion 7 1 6 8 -170.36564 0.00001 - 79 Torsion 7 2 6 8 -99.65011 -0.00002 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 117.8 - Time prior to 1st pass: 117.8 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343225405 -5.19D+01 7.51D-05 4.67D-06 118.4 - 3.71D-05 4.73D-06 - d= 0,ls=0.0,diis 2 -31.9343248143 -2.27D-06 1.53D-05 1.64D-08 118.8 - 3.55D-06 1.09D-08 - d= 0,ls=0.0,diis 3 -31.9343248151 -7.87D-10 1.05D-05 1.11D-08 119.4 - 1.72D-06 4.87D-09 - d= 0,ls=0.0,diis 4 -31.9343248314 -1.63D-08 3.53D-06 1.72D-09 119.9 - 4.75D-07 6.03D-10 - d= 0,ls=0.0,diis 5 -31.9343248348 -3.44D-09 4.13D-07 3.26D-11 120.4 - 8.51D-08 1.68D-11 - - - Total DFT energy = -31.934324834813 - One electron energy = -78.899719636775 - Coulomb energy = 35.360172753795 - Exchange-Corr. energy = -8.392681894619 - Nuclear repulsion energy = 19.997903942786 - - Numeric. integr. density = 14.999997006224 - - Total iterative time = 2.6s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-1.4D-06 hess= 4.1D-07 energy= -31.934325 mode=accept - new step= 1.00 predicted energy= -31.934325 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 23 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10341120 0.94474994 1.42266633 - 2 h 1.0000 -1.36511517 0.14861454 0.46697721 - 3 h 1.0000 -0.82920802 -3.18461736 -0.60825361 - 4 h 1.0000 1.36134003 -0.20245070 0.53134151 - 5 li 3.0000 2.10338947 1.01230906 -0.66905259 - 6 li 3.0000 -0.15148947 -1.26325700 0.07106413 - 7 li 3.0000 -1.72129170 1.51238927 -0.75620499 - 8 h 1.0000 -0.06346338 -3.30371582 -0.59608869 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9979039428 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1995776825 0.1443834600 -0.0011431840 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934324834813 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.195419 1.785319 2.688450 0.000067 -0.000056 0.000093 - 2 h -2.579694 0.280841 0.882459 -0.000171 -0.000072 -0.000120 - 3 h -1.566976 -6.018054 -1.149433 0.000024 -0.000011 0.000012 - 4 h 2.572560 -0.382576 1.004090 0.000205 0.000113 -0.000113 - 5 li 3.974830 1.912987 -1.264326 -0.000106 -0.000127 0.000108 - 6 li -0.286274 -2.387210 0.134292 0.000059 0.000146 0.000016 - 7 li -3.252770 2.858001 -1.429020 -0.000013 0.000032 -0.000013 - 8 h -0.119928 -6.243118 -1.126444 -0.000065 -0.000025 0.000017 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 23 -31.93432483 -1.0D-06 0.00011 0.00002 0.00731 0.02552 121.7 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92451 0.00006 - 2 Stretch 1 4 1.92170 0.00001 - 3 Stretch 1 5 2.89478 -0.00005 - 4 Stretch 1 6 2.60136 -0.00001 - 5 Stretch 1 7 2.89814 0.00006 - 6 Stretch 2 6 1.90342 -0.00001 - 7 Stretch 2 7 1.86626 0.00000 - 8 Stretch 3 8 0.77505 -0.00003 - 9 Stretch 4 5 1.86205 -0.00011 - 10 Stretch 4 6 1.90416 0.00003 - 11 Stretch 6 8 2.14856 0.00002 - 12 Bend 1 2 6 85.61888 -0.00003 - 13 Bend 1 2 7 99.71837 0.00000 - 14 Bend 1 4 5 99.81226 0.00002 - 15 Bend 1 4 6 85.67716 -0.00002 - 16 Bend 1 5 4 40.85424 0.00002 - 17 Bend 1 6 8 164.45101 -0.00001 - 18 Bend 1 6 2 47.53132 0.00003 - 19 Bend 1 6 4 47.44466 0.00001 - 20 Bend 1 7 2 40.88327 0.00001 - 21 Bend 2 1 4 91.27273 0.00001 - 22 Bend 2 1 5 100.25463 -0.00001 - 23 Bend 2 1 6 46.84980 -0.00000 - 24 Bend 2 1 7 39.39836 -0.00002 - 25 Bend 2 6 8 142.66876 -0.00003 - 26 Bend 2 6 4 92.46775 0.00004 - 27 Bend 3 8 6 79.54058 0.00000 - 28 Bend 4 1 5 39.33351 -0.00004 - 29 Bend 4 1 6 46.87818 0.00002 - 30 Bend 4 1 7 100.39044 -0.00000 - 31 Bend 4 6 8 124.86032 -0.00001 - 32 Bend 5 1 6 73.26608 -0.00002 - 33 Bend 5 1 7 83.52164 0.00001 - 34 Bend 5 4 6 121.61598 -0.00001 - 35 Bend 6 1 7 73.37706 -0.00001 - 36 Bend 6 2 7 121.82986 0.00000 - 37 Torsion 1 2 6 8 162.46162 -0.00000 - 38 Torsion 1 2 6 4 -16.83627 -0.00001 - 39 Torsion 1 4 6 8 -162.62079 0.00001 - 40 Torsion 1 4 6 2 16.86033 0.00002 - 41 Torsion 1 5 4 6 90.95338 -0.00002 - 42 Torsion 1 6 8 3 124.53221 -0.00001 - 43 Torsion 1 6 2 7 98.72592 -0.00001 - 44 Torsion 1 6 4 5 -98.86809 -0.00000 - 45 Torsion 1 7 2 6 -90.86466 0.00003 - 46 Torsion 2 1 4 5 104.70399 -0.00002 - 47 Torsion 2 1 4 6 -16.65846 -0.00001 - 48 Torsion 2 1 5 4 -79.32971 -0.00001 - 49 Torsion 2 1 6 8 -137.02222 0.00000 - 50 Torsion 2 1 6 4 156.86921 -0.00001 - 51 Torsion 2 6 8 3 0.55213 -0.00001 - 52 Torsion 2 6 1 4 -156.86921 0.00001 - 53 Torsion 2 6 1 5 -122.45592 -0.00001 - 54 Torsion 2 6 1 7 -34.35815 0.00001 - 55 Torsion 2 6 4 5 -82.00776 0.00001 - 56 Torsion 2 7 1 4 79.18355 0.00001 - 57 Torsion 2 7 1 5 114.86821 -0.00002 - 58 Torsion 2 7 1 6 40.44415 0.00000 - 59 Torsion 3 8 6 4 179.69725 0.00000 - 60 Torsion 4 1 2 6 16.66642 0.00001 - 61 Torsion 4 1 2 7 -104.90253 0.00001 - 62 Torsion 4 1 6 8 66.10857 0.00001 - 63 Torsion 4 5 1 6 -40.60332 -0.00002 - 64 Torsion 4 5 1 7 -115.14715 -0.00001 - 65 Torsion 4 6 1 5 34.41329 -0.00002 - 66 Torsion 4 6 1 7 122.51106 -0.00000 - 67 Torsion 4 6 2 7 81.88965 -0.00002 - 68 Torsion 5 1 2 6 55.20397 -0.00002 - 69 Torsion 5 1 2 7 -66.36498 -0.00002 - 70 Torsion 5 1 4 6 -121.36245 0.00001 - 71 Torsion 5 1 6 8 100.52186 -0.00001 - 72 Torsion 5 4 1 6 121.36245 -0.00001 - 73 Torsion 5 4 1 7 66.12554 -0.00000 - 74 Torsion 5 4 6 8 98.51112 0.00001 - 75 Torsion 6 1 2 7 -121.56895 -0.00000 - 76 Torsion 6 2 1 7 121.56895 0.00000 - 77 Torsion 6 4 1 7 -55.23691 0.00001 - 78 Torsion 7 1 6 8 -171.38037 0.00001 - 79 Torsion 7 2 6 8 -98.81246 -0.00002 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 121.7 - Time prior to 1st pass: 121.7 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343248227 -5.19D+01 5.07D-05 2.04D-06 122.3 - 2.79D-05 2.09D-06 - d= 0,ls=0.0,diis 2 -31.9343258602 -1.04D-06 1.81D-05 1.39D-08 122.8 - 3.53D-06 8.79D-09 - d= 0,ls=0.0,diis 3 -31.9343258526 7.62D-09 1.16D-05 1.56D-08 123.3 - 2.19D-06 9.11D-09 - d= 0,ls=0.0,diis 4 -31.9343258771 -2.45D-08 2.30D-06 8.63D-10 123.8 - 4.82D-07 4.83D-10 - d= 0,ls=0.0,diis 5 -31.9343258785 -1.42D-09 3.92D-07 4.74D-11 124.3 - 1.02D-07 3.42D-11 - - - Total DFT energy = -31.934325878507 - One electron energy = -78.896717623761 - Coulomb energy = 35.358764806557 - Exchange-Corr. energy = -8.392740280426 - Nuclear repulsion energy = 19.996367219123 - - Numeric. integr. density = 14.999997275776 - - Total iterative time = 2.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-1.3D-06 hess= 2.8D-07 energy= -31.934326 mode=accept - new step= 1.00 predicted energy= -31.934326 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 24 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10308510 0.94639697 1.42242742 - 2 h 1.0000 -1.36470446 0.14966824 0.46754926 - 3 h 1.0000 -0.82967439 -3.18822245 -0.60192884 - 4 h 1.0000 1.36080271 -0.20216217 0.53310352 - 5 li 3.0000 2.10369110 1.01151530 -0.66905716 - 6 li 3.0000 -0.15150266 -1.26345414 0.07337152 - 7 li 3.0000 -1.72084169 1.51155693 -0.75765687 - 8 h 1.0000 -0.06328275 -3.30127676 -0.60535956 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9963672191 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.2011361354 0.1437174998 0.0011699598 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934325878507 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.194803 1.788431 2.687998 0.000057 -0.000057 0.000085 - 2 h -2.578917 0.282832 0.883540 -0.000145 -0.000053 -0.000107 - 3 h -1.567857 -6.024867 -1.137481 0.000250 -0.000072 0.000005 - 4 h 2.571544 -0.382031 1.007420 0.000170 0.000096 -0.000088 - 5 li 3.975400 1.911487 -1.264335 -0.000093 -0.000106 0.000087 - 6 li -0.286299 -2.387582 0.138652 0.000072 0.000154 0.000021 - 7 li -3.251919 2.856428 -1.431764 -0.000014 0.000031 -0.000013 - 8 h -0.119587 -6.238508 -1.143964 -0.000297 0.000007 0.000011 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 24 -31.93432588 -1.0D-06 0.00026 0.00004 0.00491 0.01751 125.6 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92379 0.00005 - 2 Stretch 1 4 1.92144 0.00001 - 3 Stretch 1 5 2.89499 -0.00005 - 4 Stretch 1 6 2.60158 -0.00001 - 5 Stretch 1 7 2.89808 0.00005 - 6 Stretch 2 6 1.90372 -0.00000 - 7 Stretch 2 7 1.86620 0.00000 - 8 Stretch 3 8 0.77469 -0.00026 - 9 Stretch 4 5 1.86282 -0.00009 - 10 Stretch 4 6 1.90388 0.00002 - 11 Stretch 6 8 2.14969 0.00005 - 12 Bend 1 2 6 85.63946 -0.00003 - 13 Bend 1 2 7 99.74362 0.00001 - 14 Bend 1 4 5 99.80396 0.00001 - 15 Bend 1 4 6 85.70064 -0.00002 - 16 Bend 1 5 4 40.84537 0.00002 - 17 Bend 1 6 8 164.78147 -0.00001 - 18 Bend 1 6 2 47.50452 0.00003 - 19 Bend 1 6 4 47.43322 0.00001 - 20 Bend 1 7 2 40.86204 0.00001 - 21 Bend 2 1 4 91.26769 0.00001 - 22 Bend 2 1 5 100.25215 -0.00001 - 23 Bend 2 1 6 46.85602 -0.00000 - 24 Bend 2 1 7 39.39435 -0.00001 - 25 Bend 2 6 8 142.67357 -0.00002 - 26 Bend 2 6 4 92.43170 0.00003 - 27 Bend 3 8 6 79.61062 0.00002 - 28 Bend 4 1 5 39.35067 -0.00003 - 29 Bend 4 1 6 46.86613 0.00001 - 30 Bend 4 1 7 100.39041 -0.00000 - 31 Bend 4 6 8 124.89469 -0.00001 - 32 Bend 5 1 6 73.26799 -0.00002 - 33 Bend 5 1 7 83.51588 0.00001 - 34 Bend 5 4 6 121.60968 -0.00001 - 35 Bend 6 1 7 73.38007 -0.00001 - 36 Bend 6 2 7 121.82856 0.00001 - 37 Torsion 1 2 6 8 163.08959 -0.00000 - 38 Torsion 1 2 6 4 -16.83079 -0.00001 - 39 Torsion 1 4 6 8 -163.09055 0.00001 - 40 Torsion 1 4 6 2 16.85059 0.00002 - 41 Torsion 1 5 4 6 90.97501 -0.00002 - 42 Torsion 1 6 8 3 124.04920 -0.00001 - 43 Torsion 1 6 2 7 98.76829 -0.00001 - 44 Torsion 1 6 4 5 -98.87257 -0.00000 - 45 Torsion 1 7 2 6 -90.90467 0.00003 - 46 Torsion 2 1 4 5 104.70122 -0.00002 - 47 Torsion 2 1 4 6 -16.65836 -0.00001 - 48 Torsion 2 1 5 4 -79.33177 -0.00001 - 49 Torsion 2 1 6 8 -137.78622 0.00000 - 50 Torsion 2 1 6 4 156.87180 -0.00001 - 51 Torsion 2 6 8 3 -1.16204 -0.00001 - 52 Torsion 2 6 1 4 -156.87180 0.00001 - 53 Torsion 2 6 1 5 -122.44335 -0.00001 - 54 Torsion 2 6 1 7 -34.35326 0.00001 - 55 Torsion 2 6 4 5 -82.02198 0.00001 - 56 Torsion 2 7 1 4 79.17370 0.00001 - 57 Torsion 2 7 1 5 114.87474 -0.00002 - 58 Torsion 2 7 1 6 40.44718 0.00000 - 59 Torsion 3 8 6 4 178.74097 -0.00000 - 60 Torsion 4 1 2 6 16.66120 0.00001 - 61 Torsion 4 1 2 7 -104.91000 0.00001 - 62 Torsion 4 1 6 8 65.34198 0.00001 - 63 Torsion 4 5 1 6 -40.59465 -0.00002 - 64 Torsion 4 5 1 7 -115.14318 -0.00001 - 65 Torsion 4 6 1 5 34.42845 -0.00002 - 66 Torsion 4 6 1 7 122.51854 -0.00000 - 67 Torsion 4 6 2 7 81.93750 -0.00002 - 68 Torsion 5 1 2 6 55.21565 -0.00002 - 69 Torsion 5 1 2 7 -66.35555 -0.00002 - 70 Torsion 5 1 4 6 -121.35959 0.00001 - 71 Torsion 5 1 6 8 99.77043 -0.00001 - 72 Torsion 5 4 1 6 121.35959 -0.00001 - 73 Torsion 5 4 1 7 66.12826 -0.00000 - 74 Torsion 5 4 6 8 98.03688 0.00001 - 75 Torsion 6 1 2 7 -121.57119 -0.00000 - 76 Torsion 6 2 1 7 121.57119 0.00000 - 77 Torsion 6 4 1 7 -55.23133 0.00000 - 78 Torsion 7 1 6 8 -172.13948 0.00001 - 79 Torsion 7 2 6 8 -98.14212 -0.00001 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 125.6 - Time prior to 1st pass: 125.6 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343257332 -5.19D+01 7.41D-05 2.92D-06 126.2 - 4.30D-05 3.13D-06 - d= 0,ls=0.0,diis 2 -31.9343274207 -1.69D-06 3.95D-05 5.52D-08 126.7 - 6.87D-06 3.36D-08 - d= 0,ls=0.0,diis 3 -31.9343273617 5.90D-08 2.44D-05 8.19D-08 127.2 - 4.68D-06 5.12D-08 - d= 0,ls=0.0,diis 4 -31.9343274927 -1.31D-07 3.33D-06 2.07D-09 127.6 - 7.32D-07 1.17D-09 - d= 0,ls=0.0,diis 5 -31.9343274961 -3.38D-09 5.34D-07 1.06D-10 128.1 - 1.67D-07 8.20D-11 - - - Total DFT energy = -31.934327496119 - One electron energy = -78.895414313069 - Coulomb energy = 35.358253942248 - Exchange-Corr. energy = -8.392790193118 - Nuclear repulsion energy = 19.995623067820 - - Numeric. integr. density = 14.999997871541 - - Total iterative time = 2.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-2.1D-06 hess= 5.1D-07 energy= -31.934327 mode=accept - new step= 1.00 predicted energy= -31.934327 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 25 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10265896 0.94929579 1.42173448 - 2 h 1.0000 -1.36353611 0.15073442 0.46932150 - 3 h 1.0000 -0.83040521 -3.19073541 -0.59583202 - 4 h 1.0000 1.35991526 -0.20173861 0.53617099 - 5 li 3.0000 2.10422037 1.01005373 -0.66973586 - 6 li 3.0000 -0.15104882 -1.26443059 0.07788261 - 7 li 3.0000 -1.72056952 1.50832169 -0.76019499 - 8 h 1.0000 -0.06366197 -3.29747909 -0.61689742 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9956230678 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.2042698342 0.1332316526 0.0034426508 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934327496119 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.193997 1.793909 2.686689 0.000032 -0.000056 0.000064 - 2 h -2.576710 0.284847 0.886889 -0.000082 -0.000021 -0.000074 - 3 h -1.569238 -6.029616 -1.125959 0.000422 -0.000113 -0.000012 - 4 h 2.569867 -0.381231 1.013216 0.000087 0.000053 -0.000034 - 5 li 3.976400 1.908725 -1.265617 -0.000058 -0.000056 0.000039 - 6 li -0.285441 -2.389427 0.147177 0.000087 0.000136 0.000016 - 7 li -3.251405 2.850315 -1.436560 -0.000015 0.000025 -0.000014 - 8 h -0.120304 -6.231332 -1.165767 -0.000472 0.000032 0.000014 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 25 -31.93432750 -1.6D-06 0.00043 0.00005 0.00620 0.02178 129.6 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92211 0.00003 - 2 Stretch 1 4 1.92088 0.00000 - 3 Stretch 1 5 2.89555 -0.00003 - 4 Stretch 1 6 2.60209 -0.00001 - 5 Stretch 1 7 2.89784 0.00003 - 6 Stretch 2 6 1.90422 0.00000 - 7 Stretch 2 7 1.86607 0.00001 - 8 Stretch 3 8 0.77442 -0.00043 - 9 Stretch 4 5 1.86458 -0.00005 - 10 Stretch 4 6 1.90325 0.00001 - 11 Stretch 6 8 2.15027 0.00007 - 12 Bend 1 2 6 85.69366 -0.00002 - 13 Bend 1 2 7 99.79779 0.00001 - 14 Bend 1 4 5 99.78777 0.00001 - 15 Bend 1 4 6 85.75478 -0.00001 - 16 Bend 1 5 4 40.82391 0.00001 - 17 Bend 1 6 8 165.30304 -0.00001 - 18 Bend 1 6 2 47.44209 0.00002 - 19 Bend 1 6 4 47.40718 0.00000 - 20 Bend 1 7 2 40.81485 0.00000 - 21 Bend 2 1 4 91.25381 0.00001 - 22 Bend 2 1 5 100.25940 -0.00001 - 23 Bend 2 1 6 46.86426 0.00000 - 24 Bend 2 1 7 39.38737 -0.00001 - 25 Bend 2 6 8 142.65142 -0.00001 - 26 Bend 2 6 4 92.35226 0.00002 - 27 Bend 3 8 6 79.66819 0.00004 - 28 Bend 4 1 5 39.38832 -0.00001 - 29 Bend 4 1 6 46.83804 0.00001 - 30 Bend 4 1 7 100.38578 0.00000 - 31 Bend 4 6 8 124.99179 -0.00001 - 32 Bend 5 1 6 73.27459 -0.00001 - 33 Bend 5 1 7 83.51215 0.00000 - 34 Bend 5 4 6 121.60439 -0.00001 - 35 Bend 6 1 7 73.37616 -0.00000 - 36 Bend 6 2 7 121.80644 0.00000 - 37 Torsion 1 2 6 8 164.03209 -0.00000 - 38 Torsion 1 2 6 4 -16.80514 -0.00001 - 39 Torsion 1 4 6 8 -163.80515 0.00001 - 40 Torsion 1 4 6 2 16.81483 0.00001 - 41 Torsion 1 5 4 6 91.02836 -0.00001 - 42 Torsion 1 6 8 3 123.76000 -0.00001 - 43 Torsion 1 6 2 7 98.86501 -0.00001 - 44 Torsion 1 6 4 5 -98.88654 -0.00000 - 45 Torsion 1 7 2 6 -90.99895 0.00002 - 46 Torsion 2 1 4 5 104.71908 -0.00001 - 47 Torsion 2 1 4 6 -16.64334 -0.00001 - 48 Torsion 2 1 5 4 -79.31549 -0.00001 - 49 Torsion 2 1 6 8 -138.86650 0.00000 - 50 Torsion 2 1 6 4 156.89640 -0.00001 - 51 Torsion 2 6 8 3 -3.23359 -0.00001 - 52 Torsion 2 6 1 4 -156.89640 0.00001 - 53 Torsion 2 6 1 5 -122.43903 -0.00000 - 54 Torsion 2 6 1 7 -34.35374 0.00001 - 55 Torsion 2 6 4 5 -82.07171 0.00001 - 56 Torsion 2 7 1 4 79.15403 0.00000 - 57 Torsion 2 7 1 5 114.89723 -0.00001 - 58 Torsion 2 7 1 6 40.46161 0.00000 - 59 Torsion 3 8 6 4 177.78753 -0.00000 - 60 Torsion 4 1 2 6 16.63600 0.00001 - 61 Torsion 4 1 2 7 -104.92210 0.00000 - 62 Torsion 4 1 6 8 64.23710 0.00001 - 63 Torsion 4 5 1 6 -40.56892 -0.00001 - 64 Torsion 4 5 1 7 -115.11418 -0.00001 - 65 Torsion 4 6 1 5 34.45737 -0.00001 - 66 Torsion 4 6 1 7 122.54265 0.00000 - 67 Torsion 4 6 2 7 82.05987 -0.00001 - 68 Torsion 5 1 2 6 55.22435 -0.00001 - 69 Torsion 5 1 2 7 -66.33375 -0.00001 - 70 Torsion 5 1 4 6 -121.36242 0.00001 - 71 Torsion 5 1 6 8 98.69447 -0.00000 - 72 Torsion 5 4 1 6 121.36242 -0.00001 - 73 Torsion 5 4 1 7 66.15614 -0.00001 - 74 Torsion 5 4 6 8 97.30831 0.00000 - 75 Torsion 6 1 2 7 -121.55810 -0.00000 - 76 Torsion 6 2 1 7 121.55810 0.00000 - 77 Torsion 6 4 1 7 -55.20628 0.00000 - 78 Torsion 7 1 6 8 -173.22024 0.00001 - 79 Torsion 7 2 6 8 -97.10290 -0.00001 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 129.6 - Time prior to 1st pass: 129.6 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343275200 -5.19D+01 7.61D-05 1.47D-06 130.2 - 5.12D-05 1.85D-06 - d= 0,ls=0.0,diis 2 -31.9343288487 -1.33D-06 5.32D-05 1.01D-07 130.7 - 8.57D-06 5.99D-08 - d= 0,ls=0.0,diis 3 -31.9343287674 8.13D-08 3.07D-05 1.34D-07 131.2 - 5.95D-06 8.33D-08 - d= 0,ls=0.0,diis 4 -31.9343289848 -2.17D-07 3.84D-06 2.86D-09 131.7 - 7.87D-07 1.49D-09 - d= 0,ls=0.0,diis 5 -31.9343289896 -4.80D-09 4.91D-07 1.18D-10 132.2 - 2.01D-07 9.75D-11 - - - Total DFT energy = -31.934328989649 - One electron energy = -78.898511190565 - Coulomb energy = 35.359898192263 - Exchange-Corr. energy = -8.392788851682 - Nuclear repulsion energy = 19.997072860335 - - Numeric. integr. density = 14.999998820053 - - Total iterative time = 2.6s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-2.0D-06 hess= 5.1D-07 energy= -31.934329 mode=accept - new step= 1.00 predicted energy= -31.934329 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 26 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10252439 0.95280826 1.42072334 - 2 h 1.0000 -1.36186785 0.15080186 0.47223662 - 3 h 1.0000 -0.83156846 -3.18862183 -0.59556040 - 4 h 1.0000 1.35944881 -0.20101393 0.53984598 - 5 li 3.0000 2.10457118 1.00795226 -0.67144373 - 6 li 3.0000 -0.14975056 -1.26617407 0.08423892 - 7 li 3.0000 -1.72099490 1.50215709 -0.76328142 - 8 h 1.0000 -0.06478964 -3.29388772 -0.62431001 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9970728603 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.2083860984 0.1086762344 0.0055246218 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934328989649 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.193743 1.800547 2.684778 0.000006 -0.000055 0.000041 - 2 h -2.573557 0.284974 0.892398 -0.000007 0.000010 -0.000035 - 3 h -1.571437 -6.025622 -1.125446 0.000367 -0.000097 -0.000015 - 4 h 2.568986 -0.379861 1.020161 -0.000007 0.000007 0.000026 - 5 li 3.977063 1.904754 -1.268845 -0.000019 -0.000001 -0.000015 - 6 li -0.282988 -2.392722 0.159188 0.000093 0.000090 0.000002 - 7 li -3.252209 2.838665 -1.442393 -0.000016 0.000014 -0.000017 - 8 h -0.122435 -6.224545 -1.179775 -0.000417 0.000031 0.000013 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 26 -31.93432899 -1.5D-06 0.00038 0.00004 0.00566 0.01401 133.6 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92023 0.00001 - 2 Stretch 1 4 1.92018 -0.00001 - 3 Stretch 1 5 2.89627 -0.00001 - 4 Stretch 1 6 2.60264 -0.00001 - 5 Stretch 1 7 2.89774 0.00002 - 6 Stretch 2 6 1.90462 -0.00000 - 7 Stretch 2 7 1.86591 0.00001 - 8 Stretch 3 8 0.77450 -0.00038 - 9 Stretch 4 5 1.86656 0.00000 - 10 Stretch 4 6 1.90258 -0.00001 - 11 Stretch 6 8 2.14962 0.00006 - 12 Bend 1 2 6 85.75719 -0.00001 - 13 Bend 1 2 7 99.86689 0.00001 - 14 Bend 1 4 5 99.77688 0.00000 - 15 Bend 1 4 6 85.81497 0.00000 - 16 Bend 1 5 4 40.79511 -0.00000 - 17 Bend 1 6 8 165.85214 -0.00000 - 18 Bend 1 6 2 47.37318 0.00001 - 19 Bend 1 6 4 47.37632 -0.00000 - 20 Bend 1 7 2 40.75786 -0.00000 - 21 Bend 2 1 4 91.23945 0.00000 - 22 Bend 2 1 5 100.27073 -0.00000 - 23 Bend 2 1 6 46.86963 0.00000 - 24 Bend 2 1 7 39.37525 -0.00000 - 25 Bend 2 6 8 142.56793 -0.00000 - 26 Bend 2 6 4 92.26550 0.00000 - 27 Bend 3 8 6 79.65525 0.00003 - 28 Bend 4 1 5 39.42801 0.00000 - 29 Bend 4 1 6 46.80871 -0.00000 - 30 Bend 4 1 7 100.37480 0.00000 - 31 Bend 4 6 8 125.14722 0.00000 - 32 Bend 5 1 6 73.27928 -0.00000 - 33 Bend 5 1 7 83.50858 -0.00000 - 34 Bend 5 4 6 121.59221 -0.00000 - 35 Bend 6 1 7 73.35775 0.00000 - 36 Bend 6 2 7 121.76271 0.00000 - 37 Torsion 1 2 6 8 164.96104 -0.00000 - 38 Torsion 1 2 6 4 -16.76636 -0.00000 - 39 Torsion 1 4 6 8 -164.51849 0.00000 - 40 Torsion 1 4 6 2 16.76549 0.00000 - 41 Torsion 1 5 4 6 91.09091 0.00000 - 42 Torsion 1 6 8 3 124.19799 -0.00000 - 43 Torsion 1 6 2 7 98.98448 0.00000 - 44 Torsion 1 6 4 5 -98.91027 -0.00000 - 45 Torsion 1 7 2 6 -91.10957 0.00001 - 46 Torsion 2 1 4 5 104.74342 -0.00001 - 47 Torsion 2 1 4 6 -16.61588 -0.00000 - 48 Torsion 2 1 5 4 -79.29412 -0.00001 - 49 Torsion 2 1 6 8 -139.81577 0.00000 - 50 Torsion 2 1 6 4 156.93760 -0.00000 - 51 Torsion 2 6 8 3 -4.44185 -0.00000 - 52 Torsion 2 6 1 4 -156.93760 0.00000 - 53 Torsion 2 6 1 5 -122.44672 0.00001 - 54 Torsion 2 6 1 7 -34.36130 0.00000 - 55 Torsion 2 6 4 5 -82.14478 0.00000 - 56 Torsion 2 7 1 4 79.13952 -0.00000 - 57 Torsion 2 7 1 5 114.93009 -0.00000 - 58 Torsion 2 7 1 6 40.48794 0.00000 - 59 Torsion 3 8 6 4 177.66923 -0.00000 - 60 Torsion 4 1 2 6 16.59884 0.00000 - 61 Torsion 4 1 2 7 -104.92616 -0.00000 - 62 Torsion 4 1 6 8 63.24663 0.00000 - 63 Torsion 4 5 1 6 -40.54580 -0.00000 - 64 Torsion 4 5 1 7 -115.07265 -0.00000 - 65 Torsion 4 6 1 5 34.49088 0.00000 - 66 Torsion 4 6 1 7 122.57630 0.00000 - 67 Torsion 4 6 2 7 82.21812 -0.00000 - 68 Torsion 5 1 2 6 55.22229 0.00000 - 69 Torsion 5 1 2 7 -66.30271 0.00000 - 70 Torsion 5 1 4 6 -121.35930 0.00000 - 71 Torsion 5 1 6 8 97.73751 0.00001 - 72 Torsion 5 4 1 6 121.35930 -0.00000 - 73 Torsion 5 4 1 7 66.19470 -0.00000 - 74 Torsion 5 4 6 8 96.57124 0.00000 - 75 Torsion 6 1 2 7 -121.52500 -0.00000 - 76 Torsion 6 2 1 7 121.52500 0.00000 - 77 Torsion 6 4 1 7 -55.16459 -0.00000 - 78 Torsion 7 1 6 8 -174.17708 0.00000 - 79 Torsion 7 2 6 8 -96.05449 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 133.6 - Time prior to 1st pass: 133.6 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343289601 -5.19D+01 4.63D-05 8.06D-07 134.2 - 3.61D-05 9.92D-07 - d= 0,ls=0.0,diis 2 -31.9343296599 -7.00D-07 3.73D-05 4.83D-08 134.7 - 5.91D-06 2.87D-08 - d= 0,ls=0.0,diis 3 -31.9343296180 4.19D-08 2.16D-05 6.55D-08 135.2 - 4.13D-06 3.99D-08 - d= 0,ls=0.0,diis 4 -31.9343297255 -1.08D-07 2.91D-06 1.40D-09 135.6 - 5.32D-07 6.71D-10 - d= 0,ls=0.0,diis 5 -31.9343297279 -2.39D-09 4.02D-07 7.23D-11 136.1 - 1.45D-07 5.64D-11 - - - Total DFT energy = -31.934329727928 - One electron energy = -78.903756024000 - Coulomb energy = 35.362511647081 - Exchange-Corr. energy = -8.392742875793 - Nuclear repulsion energy = 19.999657524784 - - Numeric. integr. density = 14.999999514635 - - Total iterative time = 2.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-1.0D-06 hess= 2.7D-07 energy= -31.934330 mode=accept - new step= 1.00 predicted energy= -31.934330 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 27 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10274541 0.95488256 1.41997964 - 2 h 1.0000 -1.36084869 0.14998752 0.47450761 - 3 h 1.0000 -0.83244839 -3.18358080 -0.60046207 - 4 h 1.0000 1.35960367 -0.20049029 0.54191666 - 5 li 3.0000 2.10458729 1.00628474 -0.67308070 - 6 li 3.0000 -0.14859867 -1.26758894 0.08862735 - 7 li 3.0000 -1.72181375 1.49700865 -0.76505673 - 8 h 1.0000 -0.06565391 -3.29248151 -0.62398246 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9996575248 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.2105410691 0.0854078954 0.0064031261 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934329727928 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.194161 1.804466 2.683372 -0.000003 -0.000055 0.000030 - 2 h -2.571631 0.283435 0.896689 0.000029 0.000021 -0.000014 - 3 h -1.573099 -6.016095 -1.134709 0.000146 -0.000039 -0.000003 - 4 h 2.569278 -0.378872 1.024074 -0.000052 -0.000012 0.000055 - 5 li 3.977093 1.901602 -1.271938 0.000002 0.000025 -0.000040 - 6 li -0.280811 -2.395396 0.167481 0.000087 0.000046 -0.000012 - 7 li -3.253756 2.828936 -1.445748 -0.000018 0.000005 -0.000021 - 8 h -0.124068 -6.221888 -1.179156 -0.000190 0.000008 0.000004 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 27 -31.93432973 -7.4D-07 0.00015 0.00002 0.00436 0.00977 137.4 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91934 -0.00000 - 2 Stretch 1 4 1.91978 -0.00002 - 3 Stretch 1 5 2.89671 0.00000 - 4 Stretch 1 6 2.60289 -0.00001 - 5 Stretch 1 7 2.89781 0.00001 - 6 Stretch 2 6 1.90472 -0.00001 - 7 Stretch 2 7 1.86582 0.00001 - 8 Stretch 3 8 0.77485 -0.00015 - 9 Stretch 4 5 1.86749 0.00003 - 10 Stretch 4 6 1.90233 -0.00002 - 11 Stretch 6 8 2.14823 0.00003 - 12 Bend 1 2 6 85.78968 -0.00000 - 13 Bend 1 2 7 99.90593 0.00001 - 14 Bend 1 4 5 99.77853 -0.00000 - 15 Bend 1 4 6 85.84384 0.00001 - 16 Bend 1 5 4 40.77714 -0.00001 - 17 Bend 1 6 8 166.11228 0.00000 - 18 Bend 1 6 2 47.34091 0.00000 - 19 Bend 1 6 4 47.35950 -0.00000 - 20 Bend 1 7 2 40.72797 -0.00001 - 21 Bend 2 1 4 91.23461 -0.00000 - 22 Bend 2 1 5 100.28143 -0.00000 - 23 Bend 2 1 6 46.86941 0.00000 - 24 Bend 2 1 7 39.36609 0.00000 - 25 Bend 2 6 8 142.49407 -0.00000 - 26 Bend 2 6 4 92.22555 -0.00000 - 27 Bend 3 8 6 79.58627 0.00001 - 28 Bend 4 1 5 39.44433 0.00001 - 29 Bend 4 1 6 46.79666 -0.00000 - 30 Bend 4 1 7 100.36557 -0.00000 - 31 Bend 4 6 8 125.25175 0.00000 - 32 Bend 5 1 6 73.27966 0.00000 - 33 Bend 5 1 7 83.50989 -0.00001 - 34 Bend 5 4 6 121.58273 -0.00000 - 35 Bend 6 1 7 73.33715 0.00000 - 36 Bend 6 2 7 121.72469 0.00000 - 37 Torsion 1 2 6 8 165.36054 0.00000 - 38 Torsion 1 2 6 4 -16.73772 0.00000 - 39 Torsion 1 4 6 8 -164.83166 0.00000 - 40 Torsion 1 4 6 2 16.73257 0.00000 - 41 Torsion 1 5 4 6 91.12449 0.00001 - 42 Torsion 1 6 8 3 125.02927 -0.00000 - 43 Torsion 1 6 2 7 99.04948 0.00001 - 44 Torsion 1 6 4 5 -98.92962 -0.00000 - 45 Torsion 1 7 2 6 -91.16546 -0.00000 - 46 Torsion 2 1 4 5 104.76175 -0.00000 - 47 Torsion 2 1 4 6 -16.59250 -0.00000 - 48 Torsion 2 1 5 4 -79.27941 -0.00000 - 49 Torsion 2 1 6 8 -140.12619 0.00000 - 50 Torsion 2 1 6 4 156.97083 -0.00000 - 51 Torsion 2 6 8 3 -4.22380 -0.00000 - 52 Torsion 2 6 1 4 -156.97083 0.00000 - 53 Torsion 2 6 1 5 -122.46428 0.00001 - 54 Torsion 2 6 1 7 -34.37157 0.00000 - 55 Torsion 2 6 4 5 -82.19705 -0.00000 - 56 Torsion 2 7 1 4 79.13956 -0.00000 - 57 Torsion 2 7 1 5 114.95302 0.00000 - 58 Torsion 2 7 1 6 40.51011 -0.00000 - 59 Torsion 3 8 6 4 178.34398 -0.00000 - 60 Torsion 4 1 2 6 16.57218 -0.00000 - 61 Torsion 4 1 2 7 -104.92018 -0.00000 - 62 Torsion 4 1 6 8 62.90299 0.00000 - 63 Torsion 4 5 1 6 -40.53865 0.00000 - 64 Torsion 4 5 1 7 -115.04361 -0.00000 - 65 Torsion 4 6 1 5 34.50655 0.00001 - 66 Torsion 4 6 1 7 122.59926 0.00000 - 67 Torsion 4 6 2 7 82.31176 0.00001 - 68 Torsion 5 1 2 6 55.20918 0.00001 - 69 Torsion 5 1 2 7 -66.28318 0.00001 - 70 Torsion 5 1 4 6 -121.35425 0.00000 - 71 Torsion 5 1 6 8 97.40953 0.00001 - 72 Torsion 5 4 1 6 121.35425 -0.00000 - 73 Torsion 5 4 1 7 66.22201 -0.00000 - 74 Torsion 5 4 6 8 96.23872 -0.00000 - 75 Torsion 6 1 2 7 -121.49236 -0.00000 - 76 Torsion 6 2 1 7 121.49236 0.00000 - 77 Torsion 6 4 1 7 -55.13224 -0.00000 - 78 Torsion 7 1 6 8 -174.49776 0.00000 - 79 Torsion 7 2 6 8 -95.58998 0.00001 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 137.5 - Time prior to 1st pass: 137.5 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343296230 -5.19D+01 2.41D-05 5.76D-07 138.1 - 1.45D-05 5.95D-07 - d= 0,ls=0.0,diis 2 -31.9343299214 -2.98D-07 1.10D-05 4.63D-09 138.6 - 1.94D-06 2.93D-09 - d= 0,ls=0.0,diis 3 -31.9343299174 4.06D-09 7.04D-06 6.08D-09 139.0 - 1.25D-06 3.31D-09 - - - Total DFT energy = -31.934329917382 - One electron energy = -78.906438931562 - Coulomb energy = 35.363824669429 - Exchange-Corr. energy = -8.392709356618 - Nuclear repulsion energy = 20.000993701369 - - Numeric. integr. density = 14.999999705433 - - Total iterative time = 1.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-2.7D-07 hess= 7.6D-08 energy= -31.934330 mode=accept - new step= 1.00 predicted energy= -31.934330 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 28 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10301907 0.95530874 1.41972520 - 2 h 1.0000 -1.36076271 0.14940146 0.47533869 - 3 h 1.0000 -0.83254006 -3.18034512 -0.60498416 - 4 h 1.0000 1.35986927 -0.20036768 0.54210137 - 5 li 3.0000 2.10452611 1.00560772 -0.67378507 - 6 li 3.0000 -0.14833067 -1.26802224 0.08975545 - 7 li 3.0000 -1.72237056 1.49532319 -0.76520428 - 8 h 1.0000 -0.06583748 -3.29288414 -0.62049791 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 20.0009937014 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.2102525673 0.0764521531 0.0064853458 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934329917382 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.194678 1.805272 2.682892 0.000001 -0.000052 0.000030 - 2 h -2.571469 0.282328 0.898260 0.000027 0.000018 -0.000012 - 3 h -1.573273 -6.009981 -1.143254 -0.000002 0.000001 0.000004 - 4 h 2.569780 -0.378640 1.024423 -0.000051 -0.000009 0.000055 - 5 li 3.976978 1.900323 -1.273269 0.000002 0.000024 -0.000037 - 6 li -0.280304 -2.396215 0.169613 0.000080 0.000026 -0.000019 - 7 li -3.254808 2.825751 -1.446026 -0.000019 0.000002 -0.000023 - 8 h -0.124415 -6.222649 -1.172571 -0.000039 -0.000010 0.000002 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 28 -31.93432992 -1.9D-07 0.00002 0.00001 0.00274 0.00855 140.4 - ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91938 -0.00000 - 2 Stretch 1 4 1.91976 -0.00002 - 3 Stretch 1 5 2.89678 0.00000 - 4 Stretch 1 6 2.60292 -0.00001 - 5 Stretch 1 7 2.89786 0.00001 - 6 Stretch 2 6 1.90467 -0.00001 - 7 Stretch 2 7 1.86580 0.00001 - 8 Stretch 3 8 0.77507 0.00000 - 9 Stretch 4 5 1.86742 0.00002 - 10 Stretch 4 6 1.90241 -0.00001 - 11 Stretch 6 8 2.14740 0.00000 - 12 Bend 1 2 6 85.79148 -0.00000 - 13 Bend 1 2 7 99.90764 0.00001 - 14 Bend 1 4 5 99.78530 -0.00000 - 15 Bend 1 4 6 85.84326 0.00001 - 16 Bend 1 5 4 40.77427 -0.00001 - 17 Bend 1 6 8 166.09936 0.00000 - 18 Bend 1 6 2 47.34148 0.00000 - 19 Bend 1 6 4 47.35803 -0.00000 - 20 Bend 1 7 2 40.72776 -0.00001 - 21 Bend 2 1 4 91.23737 -0.00000 - 22 Bend 2 1 5 100.29036 -0.00000 - 23 Bend 2 1 6 46.86704 0.00000 - 24 Bend 2 1 7 39.36460 -0.00000 - 25 Bend 2 6 8 142.47895 -0.00000 - 26 Bend 2 6 4 92.22781 -0.00000 - 27 Bend 3 8 6 79.54093 -0.00000 - 28 Bend 4 1 5 39.44044 0.00001 - 29 Bend 4 1 6 46.79870 -0.00000 - 30 Bend 4 1 7 100.36350 -0.00000 - 31 Bend 4 6 8 125.26615 0.00001 - 32 Bend 5 1 6 73.27881 0.00000 - 33 Bend 5 1 7 83.51701 -0.00001 - 34 Bend 5 4 6 121.58369 -0.00000 - 35 Bend 6 1 7 73.32743 0.00000 - 36 Bend 6 2 7 121.70853 0.00000 - 37 Torsion 1 2 6 8 165.31386 0.00000 - 38 Torsion 1 2 6 4 -16.72689 0.00000 - 39 Torsion 1 4 6 8 -164.79985 0.00000 - 40 Torsion 1 4 6 2 16.72231 0.00000 - 41 Torsion 1 5 4 6 91.12816 0.00001 - 42 Torsion 1 6 8 3 125.58892 -0.00000 - 43 Torsion 1 6 2 7 99.05222 0.00001 - 44 Torsion 1 6 4 5 -98.93724 -0.00000 - 45 Torsion 1 7 2 6 -91.16564 -0.00000 - 46 Torsion 2 1 4 5 104.77377 -0.00000 - 47 Torsion 2 1 4 6 -16.58150 -0.00000 - 48 Torsion 2 1 5 4 -79.27092 -0.00000 - 49 Torsion 2 1 6 8 -140.00406 0.00000 - 50 Torsion 2 1 6 4 156.98559 -0.00000 - 51 Torsion 2 6 8 3 -3.50865 -0.00000 - 52 Torsion 2 6 1 4 -156.98559 0.00000 - 53 Torsion 2 6 1 5 -122.48255 0.00001 - 54 Torsion 2 6 1 7 -34.37905 0.00000 - 55 Torsion 2 6 4 5 -82.21493 -0.00000 - 56 Torsion 2 7 1 4 79.14608 -0.00000 - 57 Torsion 2 7 1 5 114.95949 0.00000 - 58 Torsion 2 7 1 6 40.51912 -0.00000 - 59 Torsion 3 8 6 4 178.98918 -0.00000 - 60 Torsion 4 1 2 6 16.56243 -0.00000 - 61 Torsion 4 1 2 7 -104.91384 -0.00000 - 62 Torsion 4 1 6 8 63.01035 0.00000 - 63 Torsion 4 5 1 6 -40.53997 0.00000 - 64 Torsion 4 5 1 7 -115.03281 -0.00000 - 65 Torsion 4 6 1 5 34.50304 0.00001 - 66 Torsion 4 6 1 7 122.60654 0.00000 - 67 Torsion 4 6 2 7 82.32532 0.00001 - 68 Torsion 5 1 2 6 55.19441 0.00001 - 69 Torsion 5 1 2 7 -66.28186 0.00001 - 70 Torsion 5 1 4 6 -121.35527 0.00000 - 71 Torsion 5 1 6 8 97.51340 0.00001 - 72 Torsion 5 4 1 6 121.35527 -0.00000 - 73 Torsion 5 4 1 7 66.23444 -0.00000 - 74 Torsion 5 4 6 8 96.26291 -0.00000 - 75 Torsion 6 1 2 7 -121.47627 -0.00000 - 76 Torsion 6 2 1 7 121.47627 0.00000 - 77 Torsion 6 4 1 7 -55.12084 0.00000 - 78 Torsion 7 1 6 8 -174.38311 0.00000 - 79 Torsion 7 2 6 8 -95.63393 0.00001 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 140.4 - Time prior to 1st pass: 140.4 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343299552 -5.19D+01 1.31D-05 1.29D-07 141.0 - 6.48D-06 1.31D-07 - d= 0,ls=0.0,diis 2 -31.9343300189 -6.38D-08 4.97D-06 1.08D-09 141.5 - 1.23D-06 6.54D-10 - d= 0,ls=0.0,diis 3 -31.9343300175 1.45D-09 3.63D-06 1.81D-09 141.9 - 5.88D-07 9.75D-10 - - - Total DFT energy = -31.934330017493 - One electron energy = -78.907277588972 - Coulomb energy = 35.364156185683 - Exchange-Corr. energy = -8.392678413997 - Nuclear repulsion energy = 20.001469799792 - - Numeric. integr. density = 14.999999754401 - - Total iterative time = 1.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-1.1D-07 hess= 9.5D-09 energy= -31.934330 mode=accept - new step= 1.00 predicted energy= -31.934330 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 29 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10313624 0.95543183 1.41959300 - 2 h 1.0000 -1.36092214 0.14913656 0.47565476 - 3 h 1.0000 -0.83242883 -3.17902173 -0.60702158 - 4 h 1.0000 1.36001924 -0.20037624 0.54191290 - 5 li 3.0000 2.10459920 1.00525483 -0.67397674 - 6 li 3.0000 -0.14840727 -1.26811749 0.09000467 - 7 li 3.0000 -1.72263150 1.49486680 -0.76508030 - 8 h 1.0000 -0.06579198 -3.29315264 -0.61863742 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 20.0014697998 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.2096959398 0.0734987218 0.0066717788 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934330017493 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.194899 1.805504 2.682642 -0.000001 -0.000052 0.000034 - 2 h -2.571770 0.281827 0.898857 0.000020 0.000014 -0.000013 - 3 h -1.573062 -6.007480 -1.147104 -0.000062 0.000018 0.000007 - 4 h 2.570064 -0.378656 1.024067 -0.000039 -0.000002 0.000046 - 5 li 3.977116 1.899656 -1.273631 0.000001 0.000017 -0.000033 - 6 li -0.280449 -2.396395 0.170084 0.000073 0.000022 -0.000021 - 7 li -3.255302 2.824889 -1.445792 -0.000017 -0.000001 -0.000023 - 8 h -0.124329 -6.223156 -1.169055 0.000024 -0.000018 0.000002 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 29 -31.93433002 -1.0D-07 0.00006 0.00001 0.00124 0.00385 143.2 - ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91953 -0.00000 - 2 Stretch 1 4 1.91989 -0.00002 - 3 Stretch 1 5 2.89679 0.00000 - 4 Stretch 1 6 2.60293 -0.00001 - 5 Stretch 1 7 2.89779 0.00001 - 6 Stretch 2 6 1.90461 -0.00001 - 7 Stretch 2 7 1.86581 0.00001 - 8 Stretch 3 8 0.77517 0.00006 - 9 Stretch 4 5 1.86717 0.00002 - 10 Stretch 4 6 1.90254 -0.00001 - 11 Stretch 6 8 2.14704 -0.00001 - 12 Bend 1 2 6 85.78928 -0.00000 - 13 Bend 1 2 7 99.89877 0.00001 - 14 Bend 1 4 5 99.78984 0.00000 - 15 Bend 1 4 6 85.83669 0.00000 - 16 Bend 1 5 4 40.77677 -0.00001 - 17 Bend 1 6 8 166.06809 0.00000 - 18 Bend 1 6 2 47.34603 0.00000 - 19 Bend 1 6 4 47.36137 -0.00000 - 20 Bend 1 7 2 40.73410 -0.00000 - 21 Bend 2 1 4 91.24001 -0.00000 - 22 Bend 2 1 5 100.30006 -0.00000 - 23 Bend 2 1 6 46.86469 -0.00000 - 24 Bend 2 1 7 39.36712 -0.00000 - 25 Bend 2 6 8 142.48207 -0.00001 - 26 Bend 2 6 4 92.23717 0.00000 - 27 Bend 3 8 6 79.52145 -0.00001 - 28 Bend 4 1 5 39.43339 0.00001 - 29 Bend 4 1 6 46.80194 -0.00000 - 30 Bend 4 1 7 100.36344 -0.00000 - 31 Bend 4 6 8 125.25523 0.00000 - 32 Bend 5 1 6 73.27929 0.00000 - 33 Bend 5 1 7 83.52628 -0.00001 - 34 Bend 5 4 6 121.59219 -0.00000 - 35 Bend 6 1 7 73.32360 -0.00000 - 36 Bend 6 2 7 121.69992 0.00000 - 37 Torsion 1 2 6 8 165.25924 0.00000 - 38 Torsion 1 2 6 4 -16.72185 0.00000 - 39 Torsion 1 4 6 8 -164.75976 0.00000 - 40 Torsion 1 4 6 2 16.71760 0.00000 - 41 Torsion 1 5 4 6 91.12474 0.00001 - 42 Torsion 1 6 8 3 125.85175 -0.00000 - 43 Torsion 1 6 2 7 99.04023 0.00000 - 44 Torsion 1 6 4 5 -98.93876 -0.00000 - 45 Torsion 1 7 2 6 -91.15590 0.00000 - 46 Torsion 2 1 4 5 104.78811 -0.00000 - 47 Torsion 2 1 4 6 -16.57484 -0.00000 - 48 Torsion 2 1 5 4 -79.25996 -0.00000 - 49 Torsion 2 1 6 8 -139.93880 0.00000 - 50 Torsion 2 1 6 4 156.99418 -0.00000 - 51 Torsion 2 6 8 3 -3.13986 -0.00000 - 52 Torsion 2 6 1 4 -156.99418 0.00000 - 53 Torsion 2 6 1 5 -122.50035 0.00001 - 54 Torsion 2 6 1 7 -34.38583 0.00000 - 55 Torsion 2 6 4 5 -82.22116 -0.00000 - 56 Torsion 2 7 1 4 79.15153 -0.00000 - 57 Torsion 2 7 1 5 114.96149 0.00000 - 58 Torsion 2 7 1 6 40.52308 -0.00000 - 59 Torsion 3 8 6 4 179.28458 -0.00000 - 60 Torsion 4 1 2 6 16.55733 -0.00000 - 61 Torsion 4 1 2 7 -104.90966 -0.00000 - 62 Torsion 4 1 6 8 63.06702 0.00000 - 63 Torsion 4 5 1 6 -40.53844 -0.00000 - 64 Torsion 4 5 1 7 -115.02466 -0.00000 - 65 Torsion 4 6 1 5 34.49384 0.00001 - 66 Torsion 4 6 1 7 122.60835 0.00000 - 67 Torsion 4 6 2 7 82.31838 0.00001 - 68 Torsion 5 1 2 6 55.18085 0.00001 - 69 Torsion 5 1 2 7 -66.28614 0.00001 - 70 Torsion 5 1 4 6 -121.36295 0.00000 - 71 Torsion 5 1 6 8 97.56086 0.00001 - 72 Torsion 5 4 1 6 121.36295 -0.00000 - 73 Torsion 5 4 1 7 66.24545 -0.00000 - 74 Torsion 5 4 6 8 96.30149 -0.00000 - 75 Torsion 6 1 2 7 -121.46700 -0.00000 - 76 Torsion 6 2 1 7 121.46700 0.00000 - 77 Torsion 6 4 1 7 -55.11751 0.00000 - 78 Torsion 7 1 6 8 -174.32463 0.00000 - 79 Torsion 7 2 6 8 -95.70053 0.00001 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 143.3 - Time prior to 1st pass: 143.3 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343300505 -5.19D+01 2.43D-05 2.88D-07 143.9 - 1.08D-05 2.98D-07 - d= 0,ls=0.0,diis 2 -31.9343302014 -1.51D-07 5.80D-06 1.93D-09 144.3 - 1.40D-06 1.07D-09 - d= 0,ls=0.0,diis 3 -31.9343302004 9.67D-10 4.49D-06 1.96D-09 144.8 - 5.80D-07 6.31D-10 - - - Total DFT energy = -31.934330200383 - One electron energy = -78.907484990453 - Coulomb energy = 35.364241217370 - Exchange-Corr. energy = -8.392649088375 - Nuclear repulsion energy = 20.001562661075 - - Numeric. integr. density = 14.999999810033 - - Total iterative time = 1.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-2.4D-07 hess= 6.1D-08 energy= -31.934330 mode=accept - new step= 1.00 predicted energy= -31.934330 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 30 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10326565 0.95588155 1.41920966 - 2 h 1.0000 -1.36139734 0.14895505 0.47632620 - 3 h 1.0000 -0.83202301 -3.17745088 -0.61011332 - 4 h 1.0000 1.36016258 -0.20045603 0.54140592 - 5 li 3.0000 2.10503570 1.00446197 -0.67413878 - 6 li 3.0000 -0.14884697 -1.26819168 0.09033158 - 7 li 3.0000 -1.72313719 1.49445039 -0.76466913 - 8 h 1.0000 -0.06548645 -3.29362845 -0.61590284 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 20.0015626611 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.2082616706 0.0703476599 0.0074000490 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934330200383 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.195144 1.806354 2.681917 -0.000003 -0.000042 0.000036 - 2 h -2.572668 0.281484 0.900126 0.000004 0.000011 -0.000009 - 3 h -1.572296 -6.004512 -1.152947 -0.000151 0.000041 0.000008 - 4 h 2.570335 -0.378807 1.023109 -0.000014 0.000010 0.000029 - 5 li 3.977941 1.898158 -1.273938 -0.000003 0.000004 -0.000019 - 6 li -0.281280 -2.396535 0.170702 0.000065 0.000011 -0.000028 - 7 li -3.256257 2.824102 -1.445015 -0.000013 -0.000004 -0.000021 - 8 h -0.123751 -6.224055 -1.163888 0.000115 -0.000031 0.000004 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 30 -31.93433020 -1.8D-07 0.00015 0.00002 0.00185 0.00584 146.2 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91974 0.00000 - 2 Stretch 1 4 1.92027 -0.00001 - 3 Stretch 1 5 2.89682 0.00000 - 4 Stretch 1 6 2.60307 -0.00001 - 5 Stretch 1 7 2.89744 0.00001 - 6 Stretch 2 6 1.90462 -0.00001 - 7 Stretch 2 7 1.86582 0.00000 - 8 Stretch 3 8 0.77531 0.00015 - 9 Stretch 4 5 1.86660 0.00001 - 10 Stretch 4 6 1.90280 -0.00000 - 11 Stretch 6 8 2.14665 -0.00002 - 12 Bend 1 2 6 85.78884 -0.00000 - 13 Bend 1 2 7 99.87393 0.00001 - 14 Bend 1 4 5 99.79756 0.00000 - 15 Bend 1 4 6 85.82441 0.00000 - 16 Bend 1 5 4 40.78499 -0.00000 - 17 Bend 1 6 8 166.01280 0.00000 - 18 Bend 1 6 2 47.34939 0.00000 - 19 Bend 1 6 4 47.36951 -0.00000 - 20 Bend 1 7 2 40.74931 -0.00000 - 21 Bend 2 1 4 91.24635 -0.00000 - 22 Bend 2 1 5 100.33134 -0.00000 - 23 Bend 2 1 6 46.86177 -0.00000 - 24 Bend 2 1 7 39.37676 -0.00000 - 25 Bend 2 6 8 142.50818 -0.00001 - 26 Bend 2 6 4 92.25345 0.00000 - 27 Bend 3 8 6 79.50004 -0.00002 - 28 Bend 4 1 5 39.41746 0.00000 - 29 Bend 4 1 6 46.80608 0.00000 - 30 Bend 4 1 7 100.36824 -0.00000 - 31 Bend 4 6 8 125.21518 0.00000 - 32 Bend 5 1 6 73.28247 0.00000 - 33 Bend 5 1 7 83.55777 -0.00000 - 34 Bend 5 4 6 121.62228 -0.00000 - 35 Bend 6 1 7 73.32052 -0.00000 - 36 Bend 6 2 7 121.68140 -0.00000 - 37 Torsion 1 2 6 8 165.18258 0.00000 - 38 Torsion 1 2 6 4 -16.70669 0.00000 - 39 Torsion 1 4 6 8 -164.70624 -0.00000 - 40 Torsion 1 4 6 2 16.70113 0.00000 - 41 Torsion 1 5 4 6 91.12047 0.00000 - 42 Torsion 1 6 8 3 126.31482 -0.00000 - 43 Torsion 1 6 2 7 99.01032 0.00000 - 44 Torsion 1 6 4 5 -98.94100 -0.00000 - 45 Torsion 1 7 2 6 -91.13649 0.00000 - 46 Torsion 2 1 4 5 104.83507 -0.00000 - 47 Torsion 2 1 4 6 -16.55664 -0.00000 - 48 Torsion 2 1 5 4 -79.22384 -0.00000 - 49 Torsion 2 1 6 8 -139.91008 0.00000 - 50 Torsion 2 1 6 4 157.01905 -0.00000 - 51 Torsion 2 6 8 3 -2.58862 -0.00000 - 52 Torsion 2 6 1 4 -157.01905 0.00000 - 53 Torsion 2 6 1 5 -122.55122 0.00000 - 54 Torsion 2 6 1 7 -34.40261 0.00000 - 55 Torsion 2 6 4 5 -82.23987 -0.00000 - 56 Torsion 2 7 1 4 79.15979 0.00000 - 57 Torsion 2 7 1 5 114.96469 0.00000 - 58 Torsion 2 7 1 6 40.53166 0.00000 - 59 Torsion 3 8 6 4 179.72227 0.00000 - 60 Torsion 4 1 2 6 16.54112 0.00000 - 61 Torsion 4 1 2 7 -104.90650 0.00000 - 62 Torsion 4 1 6 8 63.07087 0.00000 - 63 Torsion 4 5 1 6 -40.52596 -0.00000 - 64 Torsion 4 5 1 7 -115.00003 -0.00000 - 65 Torsion 4 6 1 5 34.46783 0.00000 - 66 Torsion 4 6 1 7 122.61644 0.00000 - 67 Torsion 4 6 2 7 82.30363 0.00000 - 68 Torsion 5 1 2 6 55.14378 0.00000 - 69 Torsion 5 1 2 7 -66.30383 0.00000 - 70 Torsion 5 1 4 6 -121.39171 0.00000 - 71 Torsion 5 1 6 8 97.53870 0.00001 - 72 Torsion 5 4 1 6 121.39171 -0.00000 - 73 Torsion 5 4 1 7 66.28169 -0.00000 - 74 Torsion 5 4 6 8 96.35276 -0.00000 - 75 Torsion 6 1 2 7 -121.44762 0.00000 - 76 Torsion 6 2 1 7 121.44762 -0.00000 - 77 Torsion 6 4 1 7 -55.11002 0.00000 - 78 Torsion 7 1 6 8 -174.31269 0.00000 - 79 Torsion 7 2 6 8 -95.80709 0.00001 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 146.3 - Time prior to 1st pass: 146.3 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343303398 -5.19D+01 3.08D-05 1.96D-07 146.9 - 1.36D-05 2.38D-07 - d= 0,ls=0.0,diis 2 -31.9343304881 -1.48D-07 6.72D-06 3.97D-09 147.4 - 2.11D-06 2.36D-09 - d= 0,ls=0.0,diis 3 -31.9343304863 1.76D-09 5.59D-06 4.36D-09 147.8 - 8.51D-07 2.32D-09 - - - Total DFT energy = -31.934330486319 - One electron energy = -78.906737405872 - Coulomb energy = 35.363827463836 - Exchange-Corr. energy = -8.392615914599 - Nuclear repulsion energy = 20.001195370316 - - Numeric. integr. density = 14.999999936863 - - Total iterative time = 1.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-3.8D-07 hess= 9.8D-08 energy= -31.934330 mode=accept - new step= 1.00 predicted energy= -31.934330 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 31 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10329826 0.95705357 1.41844632 - 2 h 1.0000 -1.36214226 0.14891006 0.47751232 - 3 h 1.0000 -0.83138403 -3.17633204 -0.61260939 - 4 h 1.0000 1.36018081 -0.20061069 0.54080793 - 5 li 3.0000 2.10606166 1.00306028 -0.67415213 - 6 li 3.0000 -0.14977251 -1.26827585 0.09122527 - 7 li 3.0000 -1.72375962 1.49377656 -0.76428622 - 8 h 1.0000 -0.06490934 -3.29355997 -0.61449481 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 20.0011953703 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.2064120110 0.0666148221 0.0092894610 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934330486319 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.195205 1.808569 2.680475 -0.000017 -0.000025 0.000040 - 2 h -2.574076 0.281399 0.902367 -0.000014 0.000005 0.000003 - 3 h -1.571088 -6.002397 -1.157664 -0.000198 0.000055 0.000008 - 4 h 2.570369 -0.379099 1.021979 0.000020 0.000023 0.000002 - 5 li 3.979879 1.895509 -1.273963 -0.000003 -0.000011 -0.000002 - 6 li -0.283029 -2.396694 0.172391 0.000050 0.000002 -0.000038 - 7 li -3.257433 2.822828 -1.444292 -0.000003 -0.000011 -0.000019 - 8 h -0.122661 -6.223926 -1.161227 0.000165 -0.000038 0.000005 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 31 -31.93433049 -2.9D-07 0.00020 0.00002 0.00173 0.00472 149.1 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91989 0.00001 - 2 Stretch 1 4 1.92099 0.00000 - 3 Stretch 1 5 2.89692 0.00000 - 4 Stretch 1 6 2.60339 -0.00000 - 5 Stretch 1 7 2.89664 0.00001 - 6 Stretch 2 6 1.90459 -0.00000 - 7 Stretch 2 7 1.86588 0.00000 - 8 Stretch 3 8 0.77539 0.00020 - 9 Stretch 4 5 1.86582 -0.00001 - 10 Stretch 4 6 1.90315 0.00001 - 11 Stretch 6 8 2.14640 -0.00002 - 12 Bend 1 2 6 85.79855 -0.00000 - 13 Bend 1 2 7 99.82917 0.00000 - 14 Bend 1 4 5 99.80430 0.00000 - 15 Bend 1 4 6 85.80768 -0.00000 - 16 Bend 1 5 4 40.80061 -0.00000 - 17 Bend 1 6 8 166.00708 0.00000 - 18 Bend 1 6 2 47.34731 0.00000 - 19 Bend 1 6 4 47.38365 0.00000 - 20 Bend 1 7 2 40.77337 -0.00000 - 21 Bend 2 1 4 91.25113 0.00000 - 22 Bend 2 1 5 100.39067 -0.00000 - 23 Bend 2 1 6 46.85414 -0.00000 - 24 Bend 2 1 7 39.39747 -0.00000 - 25 Bend 2 6 8 142.55673 -0.00001 - 26 Bend 2 6 4 92.27480 0.00000 - 27 Bend 3 8 6 79.48241 -0.00002 - 28 Bend 4 1 5 39.39508 -0.00000 - 29 Bend 4 1 6 46.80867 0.00000 - 30 Bend 4 1 7 100.37498 -0.00000 - 31 Bend 4 6 8 125.14482 0.00000 - 32 Bend 5 1 6 73.29287 -0.00000 - 33 Bend 5 1 7 83.61555 -0.00000 - 34 Bend 5 4 6 121.68516 -0.00000 - 35 Bend 6 1 7 73.31630 -0.00001 - 36 Bend 6 2 7 121.64812 -0.00000 - 37 Torsion 1 2 6 8 165.23181 0.00000 - 38 Torsion 1 2 6 4 -16.67804 -0.00000 - 39 Torsion 1 4 6 8 -164.75187 -0.00000 - 40 Torsion 1 4 6 2 16.66802 0.00000 - 41 Torsion 1 5 4 6 91.11638 -0.00000 - 42 Torsion 1 6 8 3 126.89916 -0.00000 - 43 Torsion 1 6 2 7 98.96290 0.00000 - 44 Torsion 1 6 4 5 -98.94013 -0.00000 - 45 Torsion 1 7 2 6 -91.11409 0.00000 - 46 Torsion 2 1 4 5 104.93096 -0.00000 - 47 Torsion 2 1 4 6 -16.52206 0.00000 - 48 Torsion 2 1 5 4 -79.14667 -0.00000 - 49 Torsion 2 1 6 8 -140.13871 0.00000 - 50 Torsion 2 1 6 4 157.06539 -0.00000 - 51 Torsion 2 6 8 3 -2.26489 -0.00000 - 52 Torsion 2 6 1 4 -157.06539 0.00000 - 53 Torsion 2 6 1 5 -122.64407 -0.00000 - 54 Torsion 2 6 1 7 -34.43464 -0.00000 - 55 Torsion 2 6 4 5 -82.27210 -0.00000 - 56 Torsion 2 7 1 4 79.16768 0.00000 - 57 Torsion 2 7 1 5 114.97182 0.00000 - 58 Torsion 2 7 1 6 40.54394 0.00000 - 59 Torsion 3 8 6 4 -179.93088 0.00000 - 60 Torsion 4 1 2 6 16.50941 0.00000 - 61 Torsion 4 1 2 7 -104.90507 0.00000 - 62 Torsion 4 1 6 8 62.79590 0.00001 - 63 Torsion 4 5 1 6 -40.49336 -0.00000 - 64 Torsion 4 5 1 7 -114.94647 0.00000 - 65 Torsion 4 6 1 5 34.42131 -0.00000 - 66 Torsion 4 6 1 7 122.63075 -0.00000 - 67 Torsion 4 6 2 7 82.28486 0.00000 - 68 Torsion 5 1 2 6 55.07867 -0.00000 - 69 Torsion 5 1 2 7 -66.33581 0.00000 - 70 Torsion 5 1 4 6 -121.45302 0.00000 - 71 Torsion 5 1 6 8 97.21721 0.00000 - 72 Torsion 5 4 1 6 121.45302 -0.00000 - 73 Torsion 5 4 1 7 66.35618 -0.00000 - 74 Torsion 5 4 6 8 96.30800 -0.00000 - 75 Torsion 6 1 2 7 -121.41448 0.00000 - 76 Torsion 6 2 1 7 121.41448 -0.00000 - 77 Torsion 6 4 1 7 -55.09684 0.00000 - 78 Torsion 7 1 6 8 -174.57335 0.00000 - 79 Torsion 7 2 6 8 -95.80529 0.00001 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 149.2 - Time prior to 1st pass: 149.2 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343306287 -5.19D+01 3.93D-05 1.77D-07 149.8 - 1.71D-05 2.71D-07 - d= 0,ls=0.0,diis 2 -31.9343308269 -1.98D-07 8.71D-06 8.95D-09 150.2 - 2.76D-06 5.82D-09 - d= 0,ls=0.0,diis 3 -31.9343308253 1.68D-09 7.12D-06 8.58D-09 150.7 - 1.23D-06 5.19D-09 - - - Total DFT energy = -31.934330825250 - One electron energy = -78.903675114661 - Coulomb energy = 35.362324020672 - Exchange-Corr. energy = -8.392599804828 - Nuclear repulsion energy = 19.999620073567 - - Numeric. integr. density = 15.000000096436 - - Total iterative time = 1.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-5.1D-07 hess= 1.7D-07 energy= -31.934331 mode=accept - new step= 1.00 predicted energy= -31.934331 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 32 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10310677 0.95897717 1.41727678 - 2 h 1.0000 -1.36312786 0.14939036 0.47904803 - 3 h 1.0000 -0.83049929 -3.17690678 -0.61306325 - 4 h 1.0000 1.35984411 -0.20090428 0.54017868 - 5 li 3.0000 2.10777156 1.00114573 -0.67385122 - 6 li 3.0000 -0.15126424 -1.26832838 0.09247500 - 7 li 3.0000 -1.72439545 1.49343508 -0.76385108 - 8 h 1.0000 -0.06386262 -3.29278698 -0.61576366 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9996200736 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.2041097608 0.0651598699 0.0123744106 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934330825250 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.194844 1.812204 2.678265 -0.000043 0.000002 0.000040 - 2 h -2.575938 0.282307 0.905270 -0.000028 0.000004 0.000026 - 3 h -1.569416 -6.003483 -1.158522 -0.000169 0.000047 0.000007 - 4 h 2.569733 -0.379654 1.020790 0.000054 0.000032 -0.000027 - 5 li 3.983111 1.891891 -1.273394 0.000000 -0.000026 0.000015 - 6 li -0.285848 -2.396793 0.174752 0.000038 -0.000008 -0.000050 - 7 li -3.258635 2.822183 -1.443469 0.000011 -0.000018 -0.000014 - 8 h -0.120683 -6.222465 -1.163625 0.000138 -0.000033 0.000003 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 32 -31.93433083 -3.4D-07 0.00017 0.00002 0.00193 0.00363 152.1 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91978 0.00001 - 2 Stretch 1 4 1.92198 0.00001 - 3 Stretch 1 5 2.89712 0.00000 - 4 Stretch 1 6 2.60398 0.00001 - 5 Stretch 1 7 2.89529 0.00000 - 6 Stretch 2 6 1.90473 0.00000 - 7 Stretch 2 7 1.86595 -0.00000 - 8 Stretch 3 8 0.77535 0.00017 - 9 Stretch 4 5 1.86499 -0.00002 - 10 Stretch 4 6 1.90349 0.00002 - 11 Stretch 6 8 2.14655 -0.00002 - 12 Bend 1 2 6 85.82184 0.00000 - 13 Bend 1 2 7 99.76721 0.00000 - 14 Bend 1 4 5 99.80688 0.00001 - 15 Bend 1 4 6 85.79434 -0.00001 - 16 Bend 1 5 4 40.82253 0.00000 - 17 Bend 1 6 8 166.06800 0.00000 - 18 Bend 1 6 2 47.33166 0.00000 - 19 Bend 1 6 4 47.40088 0.00000 - 20 Bend 1 7 2 40.80278 0.00000 - 21 Bend 2 1 4 91.25367 0.00000 - 22 Bend 2 1 5 100.47832 -0.00000 - 23 Bend 2 1 6 46.84650 -0.00000 - 24 Bend 2 1 7 39.43001 -0.00000 - 25 Bend 2 6 8 142.64120 -0.00000 - 26 Bend 2 6 4 92.29015 0.00000 - 27 Bend 3 8 6 79.49254 -0.00002 - 28 Bend 4 1 5 39.37059 -0.00001 - 29 Bend 4 1 6 46.80479 0.00001 - 30 Bend 4 1 7 100.38953 -0.00000 - 31 Bend 4 6 8 125.04050 0.00000 - 32 Bend 5 1 6 73.31090 -0.00000 - 33 Bend 5 1 7 83.70293 0.00000 - 34 Bend 5 4 6 121.78255 -0.00000 - 35 Bend 6 1 7 73.31957 -0.00001 - 36 Bend 6 2 7 121.60953 -0.00001 - 37 Torsion 1 2 6 8 165.45087 0.00000 - 38 Torsion 1 2 6 4 -16.63647 -0.00000 - 39 Torsion 1 4 6 8 -164.92941 -0.00000 - 40 Torsion 1 4 6 2 16.61744 0.00000 - 41 Torsion 1 5 4 6 91.12011 -0.00001 - 42 Torsion 1 6 8 3 127.45873 -0.00000 - 43 Torsion 1 6 2 7 98.90350 0.00000 - 44 Torsion 1 6 4 5 -98.93719 -0.00000 - 45 Torsion 1 7 2 6 -91.09629 -0.00000 - 46 Torsion 2 1 4 5 105.07591 -0.00000 - 47 Torsion 2 1 4 6 -16.47392 0.00000 - 48 Torsion 2 1 5 4 -79.02862 -0.00000 - 49 Torsion 2 1 6 8 -140.71961 0.00001 - 50 Torsion 2 1 6 4 157.13104 0.00000 - 51 Torsion 2 6 8 3 -2.44067 -0.00000 - 52 Torsion 2 6 1 4 -157.13104 -0.00000 - 53 Torsion 2 6 1 5 -122.77445 -0.00001 - 54 Torsion 2 6 1 7 -34.47651 -0.00000 - 55 Torsion 2 6 4 5 -82.31975 -0.00000 - 56 Torsion 2 7 1 4 79.16693 0.00001 - 57 Torsion 2 7 1 5 114.97827 -0.00000 - 58 Torsion 2 7 1 6 40.55615 0.00000 - 59 Torsion 3 8 6 4 -179.89300 0.00000 - 60 Torsion 4 1 2 6 16.46236 0.00000 - 61 Torsion 4 1 2 7 -104.91541 0.00001 - 62 Torsion 4 1 6 8 62.14935 0.00001 - 63 Torsion 4 5 1 6 -40.43503 -0.00001 - 64 Torsion 4 5 1 7 -114.86648 0.00000 - 65 Torsion 4 6 1 5 34.35659 -0.00001 - 66 Torsion 4 6 1 7 122.65453 -0.00000 - 67 Torsion 4 6 2 7 82.26704 0.00000 - 68 Torsion 5 1 2 6 54.98975 -0.00001 - 69 Torsion 5 1 2 7 -66.38802 -0.00000 - 70 Torsion 5 1 4 6 -121.54983 0.00000 - 71 Torsion 5 1 6 8 96.50594 -0.00000 - 72 Torsion 5 4 1 6 121.54983 -0.00000 - 73 Torsion 5 4 1 7 66.46959 0.00000 - 74 Torsion 5 4 6 8 96.13340 -0.00000 - 75 Torsion 6 1 2 7 -121.37777 0.00001 - 76 Torsion 6 2 1 7 121.37777 -0.00001 - 77 Torsion 6 4 1 7 -55.08024 0.00000 - 78 Torsion 7 1 6 8 -175.19612 0.00000 - 79 Torsion 7 2 6 8 -95.64563 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 152.1 - Time prior to 1st pass: 152.1 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343308490 -5.19D+01 2.98D-05 2.91D-07 152.7 - 1.49D-05 3.51D-07 - d= 0,ls=0.0,diis 2 -31.9343310528 -2.04D-07 5.05D-06 6.29D-09 153.2 - 2.35D-06 4.64D-09 - d= 0,ls=0.0,diis 3 -31.9343310527 9.37D-11 4.06D-06 5.38D-09 153.7 - 1.11D-06 4.00D-09 - - - Total DFT energy = -31.934331052694 - One electron energy = -78.900014641964 - Coulomb energy = 35.360557681707 - Exchange-Corr. energy = -8.392609554649 - Nuclear repulsion energy = 19.997735462212 - - Numeric. integr. density = 15.000000212173 - - Total iterative time = 1.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-3.5D-07 hess= 1.2D-07 energy= -31.934331 mode=accept - new step= 1.00 predicted energy= -31.934331 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 33 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10285941 0.96059416 1.41637471 - 2 h 1.0000 -1.36369150 0.15013051 0.48005717 - 3 h 1.0000 -0.82985465 -3.17880624 -0.61149684 - 4 h 1.0000 1.35928235 -0.20116085 0.53997363 - 5 li 3.0000 2.10910824 0.99984217 -0.67349857 - 6 li 3.0000 -0.15245220 -1.26832758 0.09351120 - 7 li 3.0000 -1.72468833 1.49360947 -0.76363197 - 8 h 1.0000 -0.06299034 -3.29185971 -0.61884004 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9977354622 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.2026300172 0.0670065679 0.0150422990 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934331052694 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.194376 1.815260 2.676560 -0.000068 0.000021 0.000036 - 2 h -2.577003 0.283706 0.907177 -0.000027 0.000007 0.000047 - 3 h -1.568198 -6.007073 -1.155561 -0.000065 0.000019 0.000004 - 4 h 2.568671 -0.380139 1.020402 0.000062 0.000030 -0.000039 - 5 li 3.985637 1.889428 -1.272728 0.000009 -0.000026 0.000017 - 6 li -0.288093 -2.396792 0.176711 0.000034 -0.000010 -0.000056 - 7 li -3.259188 2.822513 -1.443055 0.000022 -0.000022 -0.000008 - 8 h -0.119034 -6.220713 -1.169438 0.000033 -0.000019 -0.000000 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 33 -31.93433105 -2.3D-07 0.00007 0.00001 0.00209 0.00581 155.0 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91946 0.00000 - 2 Stretch 1 4 1.92259 0.00002 - 3 Stretch 1 5 2.89727 0.00001 - 4 Stretch 1 6 2.60447 0.00002 - 5 Stretch 1 7 2.89421 -0.00001 - 6 Stretch 2 6 1.90487 0.00001 - 7 Stretch 2 7 1.86602 -0.00001 - 8 Stretch 3 8 0.77519 0.00007 - 9 Stretch 4 5 1.86471 -0.00002 - 10 Stretch 4 6 1.90355 0.00002 - 11 Stretch 6 8 2.14712 -0.00000 - 12 Bend 1 2 6 85.84677 0.00001 - 13 Bend 1 2 7 99.72568 -0.00000 - 14 Bend 1 4 5 99.80163 0.00001 - 15 Bend 1 4 6 85.79564 -0.00001 - 16 Bend 1 5 4 40.83641 0.00001 - 17 Bend 1 6 8 166.16195 0.00001 - 18 Bend 1 6 2 47.31154 -0.00000 - 19 Bend 1 6 4 47.40897 0.00000 - 20 Bend 1 7 2 40.81914 0.00000 - 21 Bend 2 1 4 91.24929 0.00000 - 22 Bend 2 1 5 100.54031 0.00000 - 23 Bend 2 1 6 46.84169 -0.00000 - 24 Bend 2 1 7 39.45517 -0.00000 - 25 Bend 2 6 8 142.71226 -0.00000 - 26 Bend 2 6 4 92.28804 0.00000 - 27 Bend 3 8 6 79.52498 -0.00001 - 28 Bend 4 1 5 39.36196 -0.00001 - 29 Bend 4 1 6 46.79539 0.00001 - 30 Bend 4 1 7 100.40385 -0.00000 - 31 Bend 4 6 8 124.96481 -0.00000 - 32 Bend 5 1 6 73.32739 -0.00000 - 33 Bend 5 1 7 83.76746 0.00000 - 34 Bend 5 4 6 121.85632 0.00000 - 35 Bend 6 1 7 73.32930 -0.00001 - 36 Bend 6 2 7 121.59354 -0.00001 - 37 Torsion 1 2 6 8 165.71961 0.00000 - 38 Torsion 1 2 6 4 -16.60695 -0.00000 - 39 Torsion 1 4 6 8 -165.13948 -0.00000 - 40 Torsion 1 4 6 2 16.58022 -0.00000 - 41 Torsion 1 5 4 6 91.13204 -0.00001 - 42 Torsion 1 6 8 3 127.71752 -0.00001 - 43 Torsion 1 6 2 7 98.86962 0.00000 - 44 Torsion 1 6 4 5 -98.93352 0.00000 - 45 Torsion 1 7 2 6 -91.09728 -0.00000 - 46 Torsion 2 1 4 5 105.18363 0.00000 - 47 Torsion 2 1 4 6 -16.44118 0.00000 - 48 Torsion 2 1 5 4 -78.93857 0.00000 - 49 Torsion 2 1 6 8 -141.33344 0.00001 - 50 Torsion 2 1 6 4 157.17580 0.00000 - 51 Torsion 2 6 8 3 -2.98844 -0.00000 - 52 Torsion 2 6 1 4 -157.17580 -0.00000 - 53 Torsion 2 6 1 5 -122.86126 -0.00001 - 54 Torsion 2 6 1 7 -34.50102 -0.00000 - 55 Torsion 2 6 4 5 -82.35331 -0.00000 - 56 Torsion 2 7 1 4 79.15211 0.00001 - 57 Torsion 2 7 1 5 114.97760 -0.00000 - 58 Torsion 2 7 1 6 40.55664 0.00000 - 59 Torsion 3 8 6 4 179.84866 0.00000 - 60 Torsion 4 1 2 6 16.42836 0.00000 - 61 Torsion 4 1 2 7 -104.93628 0.00001 - 62 Torsion 4 1 6 8 61.49076 0.00001 - 63 Torsion 4 5 1 6 -40.38406 -0.00001 - 64 Torsion 4 5 1 7 -114.80707 0.00000 - 65 Torsion 4 6 1 5 34.31454 -0.00001 - 66 Torsion 4 6 1 7 122.67478 -0.00000 - 67 Torsion 4 6 2 7 82.26267 0.00000 - 68 Torsion 5 1 2 6 54.93336 -0.00001 - 69 Torsion 5 1 2 7 -66.43128 -0.00000 - 70 Torsion 5 1 4 6 -121.62481 -0.00000 - 71 Torsion 5 1 6 8 95.80530 -0.00000 - 72 Torsion 5 4 1 6 121.62481 0.00000 - 73 Torsion 5 4 1 7 66.55522 0.00000 - 74 Torsion 5 4 6 8 95.92700 -0.00000 - 75 Torsion 6 1 2 7 -121.36464 0.00001 - 76 Torsion 6 2 1 7 121.36464 -0.00001 - 77 Torsion 6 4 1 7 -55.06959 0.00000 - 78 Torsion 7 1 6 8 -175.83446 0.00000 - 79 Torsion 7 2 6 8 -95.41077 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 155.1 - Time prior to 1st pass: 155.1 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343310698 -5.19D+01 1.71D-05 2.00D-07 155.6 - 9.79D-06 2.11D-07 - d= 0,ls=0.0,diis 2 -31.9343311780 -1.08D-07 3.60D-06 2.02D-09 156.1 - 1.39D-06 1.37D-09 - d= 0,ls=0.0,diis 3 -31.9343311776 3.89D-10 3.01D-06 1.82D-09 156.6 - 6.69D-07 1.13D-09 - - - Total DFT energy = -31.934331177641 - One electron energy = -78.897568144072 - Coulomb energy = 35.359358604657 - Exchange-Corr. energy = -8.392622889792 - Nuclear repulsion energy = 19.996501251567 - - Numeric. integr. density = 15.000000224275 - - Total iterative time = 1.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-1.9D-07 hess= 6.1D-08 energy= -31.934331 mode=accept - new step= 1.00 predicted energy= -31.934331 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 34 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10271578 0.96130388 1.41596377 - 2 h 1.0000 -1.36385326 0.15074921 0.48025832 - 3 h 1.0000 -0.82943870 -3.18062302 -0.60954198 - 4 h 1.0000 1.35874350 -0.20140786 0.54001026 - 5 li 3.0000 2.10965304 0.99930180 -0.67327892 - 6 li 3.0000 -0.15309685 -1.26831542 0.09393678 - 7 li 3.0000 -1.72472222 1.49426815 -0.76348891 - 8 h 1.0000 -0.06242833 -3.29125481 -0.62141004 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9965012516 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.2015817472 0.0701820191 0.0164684701 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934331177641 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.194105 1.816601 2.675784 -0.000078 0.000029 0.000033 - 2 h -2.577309 0.284875 0.907557 -0.000018 0.000010 0.000056 - 3 h -1.567412 -6.010506 -1.151867 0.000029 -0.000006 0.000000 - 4 h 2.567653 -0.380606 1.020471 0.000051 0.000023 -0.000036 - 5 li 3.986666 1.888407 -1.272313 0.000016 -0.000021 0.000011 - 6 li -0.289311 -2.396769 0.177515 0.000038 -0.000008 -0.000056 - 7 li -3.259252 2.823757 -1.442785 0.000025 -0.000020 -0.000006 - 8 h -0.117972 -6.219570 -1.174295 -0.000062 -0.000007 -0.000002 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 34 -31.93433118 -1.2D-07 0.00003 0.00001 0.00162 0.00485 157.9 - ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91921 -0.00000 - 2 Stretch 1 4 1.92271 0.00002 - 3 Stretch 1 5 2.89727 0.00001 - 4 Stretch 1 6 2.60469 0.00002 - 5 Stretch 1 7 2.89372 -0.00001 - 6 Stretch 2 6 1.90497 0.00001 - 7 Stretch 2 7 1.86606 -0.00001 - 8 Stretch 3 8 0.77504 -0.00003 - 9 Stretch 4 5 1.86484 -0.00001 - 10 Stretch 4 6 1.90340 0.00002 - 11 Stretch 6 8 2.14761 0.00001 - 12 Bend 1 2 6 85.85997 0.00001 - 13 Bend 1 2 7 99.70980 -0.00000 - 14 Bend 1 4 5 99.79311 0.00000 - 15 Bend 1 4 6 85.80566 -0.00001 - 16 Bend 1 5 4 40.84058 0.00001 - 17 Bend 1 6 8 166.22224 0.00001 - 18 Bend 1 6 2 47.29933 -0.00001 - 19 Bend 1 6 4 47.40824 0.00000 - 20 Bend 1 7 2 40.82362 0.00000 - 21 Bend 2 1 4 91.24188 0.00000 - 22 Bend 2 1 5 100.56163 0.00000 - 23 Bend 2 1 6 46.84070 -0.00000 - 24 Bend 2 1 7 39.46658 0.00000 - 25 Bend 2 6 8 142.75602 0.00000 - 26 Bend 2 6 4 92.27813 -0.00000 - 27 Bend 3 8 6 79.55225 0.00000 - 28 Bend 4 1 5 39.36631 -0.00001 - 29 Bend 4 1 6 46.78610 0.00000 - 30 Bend 4 1 7 100.41603 -0.00000 - 31 Bend 4 6 8 124.92589 0.00000 - 32 Bend 5 1 6 73.33683 -0.00000 - 33 Bend 5 1 7 83.79553 0.00000 - 34 Bend 5 4 6 121.88803 0.00000 - 35 Bend 6 1 7 73.34311 -0.00000 - 36 Bend 6 2 7 121.60601 -0.00001 - 37 Torsion 1 2 6 8 165.89333 0.00000 - 38 Torsion 1 2 6 4 -16.59823 -0.00000 - 39 Torsion 1 4 6 8 -165.27055 -0.00001 - 40 Torsion 1 4 6 2 16.56836 -0.00000 - 41 Torsion 1 5 4 6 91.14452 -0.00001 - 42 Torsion 1 6 8 3 127.74040 -0.00001 - 43 Torsion 1 6 2 7 98.85931 0.00000 - 44 Torsion 1 6 4 5 -98.93042 0.00000 - 45 Torsion 1 7 2 6 -91.10543 -0.00001 - 46 Torsion 2 1 4 5 105.22586 0.00000 - 47 Torsion 2 1 4 6 -16.43254 0.00000 - 48 Torsion 2 1 5 4 -78.90106 0.00000 - 49 Torsion 2 1 6 8 -141.72997 0.00001 - 50 Torsion 2 1 6 4 157.18766 0.00000 - 51 Torsion 2 6 8 3 -3.48708 -0.00000 - 52 Torsion 2 6 1 4 -157.18766 -0.00000 - 53 Torsion 2 6 1 5 -122.88556 -0.00001 - 54 Torsion 2 6 1 7 -34.50166 -0.00001 - 55 Torsion 2 6 4 5 -82.36206 -0.00000 - 56 Torsion 2 7 1 4 79.12934 0.00001 - 57 Torsion 2 7 1 5 114.96733 0.00000 - 58 Torsion 2 7 1 6 40.54479 0.00000 - 59 Torsion 3 8 6 4 179.54987 0.00000 - 60 Torsion 4 1 2 6 16.41744 0.00000 - 61 Torsion 4 1 2 7 -104.96162 0.00001 - 62 Torsion 4 1 6 8 61.08237 0.00001 - 63 Torsion 4 5 1 6 -40.35664 -0.00000 - 64 Torsion 4 5 1 7 -114.78591 0.00000 - 65 Torsion 4 6 1 5 34.30210 -0.00001 - 66 Torsion 4 6 1 7 122.68600 -0.00000 - 67 Torsion 4 6 2 7 82.26109 0.00000 - 68 Torsion 5 1 2 6 54.92068 -0.00001 - 69 Torsion 5 1 2 7 -66.45838 -0.00000 - 70 Torsion 5 1 4 6 -121.65840 -0.00000 - 71 Torsion 5 1 6 8 95.38447 -0.00000 - 72 Torsion 5 4 1 6 121.65840 0.00000 - 73 Torsion 5 4 1 7 66.59000 0.00000 - 74 Torsion 5 4 6 8 95.79903 -0.00000 - 75 Torsion 6 1 2 7 -121.37906 0.00001 - 76 Torsion 6 2 1 7 121.37906 -0.00001 - 77 Torsion 6 4 1 7 -55.06840 -0.00000 - 78 Torsion 7 1 6 8 -176.23163 0.00000 - 79 Torsion 7 2 6 8 -95.24735 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 158.0 - Time prior to 1st pass: 158.0 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343312357 -5.19D+01 1.75D-05 1.33D-07 158.6 - 1.04D-05 1.43D-07 - d= 0,ls=0.0,diis 2 -31.9343313129 -7.72D-08 7.40D-06 3.67D-09 159.0 - 1.89D-06 2.09D-09 - d= 0,ls=0.0,diis 3 -31.9343313089 3.94D-09 5.67D-06 5.46D-09 159.5 - 1.06D-06 3.10D-09 - - - Total DFT energy = -31.934331308913 - One electron energy = -78.895440989323 - Coulomb energy = 35.358355039021 - Exchange-Corr. energy = -8.392642575485 - Nuclear repulsion energy = 19.995397216874 - - Numeric. integr. density = 15.000000212319 - - Total iterative time = 1.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-2.1D-07 hess= 8.1D-08 energy= -31.934331 mode=accept - new step= 1.00 predicted energy= -31.934331 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 35 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10271445 0.96188859 1.41556725 - 2 h 1.0000 -1.36396441 0.15142042 0.48025500 - 3 h 1.0000 -0.82882589 -3.18228949 -0.60809764 - 4 h 1.0000 1.35805182 -0.20178915 0.54009942 - 5 li 3.0000 2.10995508 0.99866871 -0.67322357 - 6 li 3.0000 -0.15381329 -1.26833930 0.09444097 - 7 li 3.0000 -1.72482724 1.49529086 -0.76320815 - 8 h 1.0000 -0.06171754 -3.29082873 -0.62338399 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9953972169 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1996135715 0.0737742254 0.0181456842 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934331308913 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.194102 1.817706 2.675034 -0.000082 0.000031 0.000029 - 2 h -2.577519 0.286143 0.907550 -0.000006 0.000008 0.000059 - 3 h -1.566254 -6.013655 -1.149138 0.000121 -0.000028 -0.000004 - 4 h 2.566346 -0.381326 1.020640 0.000029 0.000013 -0.000029 - 5 li 3.987237 1.887210 -1.272208 0.000022 -0.000013 0.000002 - 6 li -0.290665 -2.396814 0.178468 0.000046 -0.000001 -0.000051 - 7 li -3.259451 2.825690 -1.442254 0.000025 -0.000014 -0.000005 - 8 h -0.116629 -6.218765 -1.178025 -0.000155 0.000004 -0.000002 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 35 -31.93433131 -1.3D-07 0.00012 0.00002 0.00143 0.00373 160.8 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91907 -0.00001 - 2 Stretch 1 4 1.92262 0.00002 - 3 Stretch 1 5 2.89714 0.00002 - 4 Stretch 1 6 2.60482 0.00002 - 5 Stretch 1 7 2.89335 -0.00001 - 6 Stretch 2 6 1.90500 0.00001 - 7 Stretch 2 7 1.86612 -0.00000 - 8 Stretch 3 8 0.77490 -0.00012 - 9 Stretch 4 5 1.86510 -0.00000 - 10 Stretch 4 6 1.90312 0.00002 - 11 Stretch 6 8 2.14807 0.00002 - 12 Bend 1 2 6 85.86867 0.00001 - 13 Bend 1 2 7 99.69571 -0.00000 - 14 Bend 1 4 5 99.78087 0.00000 - 15 Bend 1 4 6 85.82130 -0.00001 - 16 Bend 1 5 4 40.84239 0.00000 - 17 Bend 1 6 8 166.26413 0.00001 - 18 Bend 1 6 2 47.29214 -0.00001 - 19 Bend 1 6 4 47.40343 0.00000 - 20 Bend 1 7 2 40.82821 0.00000 - 21 Bend 2 1 4 91.23025 0.00000 - 22 Bend 2 1 5 100.57255 0.00000 - 23 Bend 2 1 6 46.83919 -0.00000 - 24 Bend 2 1 7 39.47608 0.00000 - 25 Bend 2 6 8 142.80874 0.00000 - 26 Bend 2 6 4 92.26683 -0.00000 - 27 Bend 3 8 6 79.57696 0.00001 - 28 Bend 4 1 5 39.37674 -0.00001 - 29 Bend 4 1 6 46.77527 0.00000 - 30 Bend 4 1 7 100.43401 -0.00000 - 31 Bend 4 6 8 124.87942 0.00000 - 32 Bend 5 1 6 73.34724 -0.00000 - 33 Bend 5 1 7 83.82056 0.00000 - 34 Bend 5 4 6 121.91320 0.00000 - 35 Bend 6 1 7 73.36425 -0.00000 - 36 Bend 6 2 7 121.64114 -0.00001 - 37 Torsion 1 2 6 8 166.05038 0.00000 - 38 Torsion 1 2 6 4 -16.59608 0.00000 - 39 Torsion 1 4 6 8 -165.38417 -0.00001 - 40 Torsion 1 4 6 2 16.56556 -0.00000 - 41 Torsion 1 5 4 6 91.16017 -0.00000 - 42 Torsion 1 6 8 3 127.85288 -0.00001 - 43 Torsion 1 6 2 7 98.84889 0.00000 - 44 Torsion 1 6 4 5 -98.92627 0.00000 - 45 Torsion 1 7 2 6 -91.11346 -0.00001 - 46 Torsion 2 1 4 5 105.25480 0.00000 - 47 Torsion 2 1 4 6 -16.43137 0.00000 - 48 Torsion 2 1 5 4 -78.87257 0.00000 - 49 Torsion 2 1 6 8 -142.14256 0.00001 - 50 Torsion 2 1 6 4 157.18864 0.00000 - 51 Torsion 2 6 8 3 -3.89936 -0.00000 - 52 Torsion 2 6 1 4 -157.18864 -0.00000 - 53 Torsion 2 6 1 5 -122.89168 -0.00001 - 54 Torsion 2 6 1 7 -34.48984 -0.00001 - 55 Torsion 2 6 4 5 -82.36072 -0.00000 - 56 Torsion 2 7 1 4 79.09153 0.00001 - 57 Torsion 2 7 1 5 114.94478 0.00000 - 58 Torsion 2 7 1 6 40.51901 0.00000 - 59 Torsion 3 8 6 4 179.32466 0.00000 - 60 Torsion 4 1 2 6 16.41368 -0.00000 - 61 Torsion 4 1 2 7 -105.00210 0.00001 - 62 Torsion 4 1 6 8 60.66880 0.00001 - 63 Torsion 4 5 1 6 -40.33081 -0.00000 - 64 Torsion 4 5 1 7 -114.77484 0.00000 - 65 Torsion 4 6 1 5 34.29696 -0.00001 - 66 Torsion 4 6 1 7 122.69880 -0.00000 - 67 Torsion 4 6 2 7 82.25281 0.00000 - 68 Torsion 5 1 2 6 54.92238 -0.00001 - 69 Torsion 5 1 2 7 -66.49340 -0.00000 - 70 Torsion 5 1 4 6 -121.68616 -0.00000 - 71 Torsion 5 1 6 8 94.96576 -0.00000 - 72 Torsion 5 4 1 6 121.68616 0.00000 - 73 Torsion 5 4 1 7 66.61573 -0.00000 - 74 Torsion 5 4 6 8 95.68956 -0.00001 - 75 Torsion 6 1 2 7 -121.41578 0.00001 - 76 Torsion 6 2 1 7 121.41578 -0.00001 - 77 Torsion 6 4 1 7 -55.07043 -0.00000 - 78 Torsion 7 1 6 8 -176.63240 0.00000 - 79 Torsion 7 2 6 8 -95.10073 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 160.9 - Time prior to 1st pass: 160.9 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343313990 -5.19D+01 3.59D-05 1.71D-07 161.5 - 1.95D-05 2.06D-07 - d= 0,ls=0.0,diis 2 -31.9343315316 -1.33D-07 1.90D-05 2.19D-08 161.9 - 4.28D-06 1.18D-08 - d= 0,ls=0.0,diis 3 -31.9343315176 1.40D-08 1.30D-05 2.72D-08 162.4 - 2.29D-06 1.52D-08 - d= 0,ls=0.0,diis 4 -31.9343315630 -4.54D-08 1.55D-06 4.29D-10 162.9 - 3.67D-07 2.69D-10 - d= 0,ls=0.0,diis 5 -31.9343315637 -7.15D-10 4.34D-07 2.68D-11 163.4 - 1.15D-07 1.65D-11 - - - Total DFT energy = -31.934331563680 - One electron energy = -78.892248349703 - Coulomb energy = 35.356817768487 - Exchange-Corr. energy = -8.392654880819 - Nuclear repulsion energy = 19.993753898354 - - Numeric. integr. density = 15.000000166698 - - Total iterative time = 2.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-4.0D-07 hess= 1.4D-07 energy= -31.934332 mode=accept - new step= 1.00 predicted energy= -31.934332 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 36 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10294841 0.96280593 1.41476381 - 2 h 1.0000 -1.36433014 0.15256020 0.48016930 - 3 h 1.0000 -0.82736357 -3.18432717 -0.60739244 - 4 h 1.0000 1.35674168 -0.20269497 0.54004327 - 5 li 3.0000 2.11031140 0.99716678 -0.67336514 - 6 li 3.0000 -0.15535667 -1.26845828 0.09541238 - 7 li 3.0000 -1.72528124 1.49746215 -0.76233472 - 8 h 1.0000 -0.06009690 -3.29049270 -0.62484717 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9937538984 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1942955250 0.0793213605 0.0215465645 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934331563680 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.194544 1.819439 2.673516 -0.000078 0.000035 0.000024 - 2 h -2.578210 0.288297 0.907388 0.000007 0.000001 0.000061 - 3 h -1.563490 -6.017506 -1.147805 0.000200 -0.000050 -0.000009 - 4 h 2.563870 -0.383038 1.020534 -0.000006 0.000000 -0.000017 - 5 li 3.987910 1.884372 -1.272476 0.000028 -0.000004 -0.000009 - 6 li -0.293582 -2.397039 0.180303 0.000061 0.000004 -0.000043 - 7 li -3.260309 2.829793 -1.440604 0.000022 0.000001 -0.000004 - 8 h -0.113567 -6.218130 -1.180790 -0.000233 0.000013 -0.000003 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 36 -31.93433156 -2.5D-07 0.00021 0.00002 0.00206 0.00410 164.7 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91908 -0.00001 - 2 Stretch 1 4 1.92238 0.00002 - 3 Stretch 1 5 2.89672 0.00002 - 4 Stretch 1 6 2.60499 0.00002 - 5 Stretch 1 7 2.89276 -0.00001 - 6 Stretch 2 6 1.90498 0.00001 - 7 Stretch 2 7 1.86624 0.00000 - 8 Stretch 3 8 0.77477 -0.00021 - 9 Stretch 4 5 1.86545 0.00001 - 10 Stretch 4 6 1.90263 0.00001 - 11 Stretch 6 8 2.14860 0.00004 - 12 Bend 1 2 6 85.87558 0.00001 - 13 Bend 1 2 7 99.66287 -0.00001 - 14 Bend 1 4 5 99.75764 0.00000 - 15 Bend 1 4 6 85.84854 0.00000 - 16 Bend 1 5 4 40.84680 0.00000 - 17 Bend 1 6 8 166.28006 0.00001 - 18 Bend 1 6 2 47.28927 -0.00001 - 19 Bend 1 6 4 47.39379 0.00000 - 20 Bend 1 7 2 40.84364 -0.00000 - 21 Bend 2 1 4 91.20858 -0.00000 - 22 Bend 2 1 5 100.59010 0.00000 - 23 Bend 2 1 6 46.83515 0.00000 - 24 Bend 2 1 7 39.49349 0.00001 - 25 Bend 2 6 8 142.92555 0.00001 - 26 Bend 2 6 4 92.25390 -0.00001 - 27 Bend 3 8 6 79.60609 0.00002 - 28 Bend 4 1 5 39.39556 -0.00000 - 29 Bend 4 1 6 46.75767 -0.00000 - 30 Bend 4 1 7 100.47492 -0.00000 - 31 Bend 4 6 8 124.76847 0.00000 - 32 Bend 5 1 6 73.36816 -0.00000 - 33 Bend 5 1 7 83.87199 -0.00000 - 34 Bend 5 4 6 121.96012 0.00000 - 35 Bend 6 1 7 73.40944 0.00000 - 36 Bend 6 2 7 121.72492 -0.00001 - 37 Torsion 1 2 6 8 166.25621 0.00000 - 38 Torsion 1 2 6 4 -16.59643 0.00000 - 39 Torsion 1 4 6 8 -165.52533 -0.00001 - 40 Torsion 1 4 6 2 16.56775 -0.00000 - 41 Torsion 1 5 4 6 91.18678 0.00000 - 42 Torsion 1 6 8 3 128.33122 -0.00001 - 43 Torsion 1 6 2 7 98.81645 -0.00000 - 44 Torsion 1 6 4 5 -98.91690 -0.00000 - 45 Torsion 1 7 2 6 -91.11661 -0.00001 - 46 Torsion 2 1 4 5 105.30437 0.00000 - 47 Torsion 2 1 4 6 -16.43322 0.00000 - 48 Torsion 2 1 5 4 -78.82285 0.00000 - 49 Torsion 2 1 6 8 -142.85170 0.00001 - 50 Torsion 2 1 6 4 157.18421 0.00000 - 51 Torsion 2 6 8 3 -4.27358 -0.00000 - 52 Torsion 2 6 1 4 -157.18421 -0.00000 - 53 Torsion 2 6 1 5 -122.89755 -0.00000 - 54 Torsion 2 6 1 7 -34.45920 -0.00001 - 55 Torsion 2 6 4 5 -82.34915 -0.00001 - 56 Torsion 2 7 1 4 79.01157 0.00000 - 57 Torsion 2 7 1 5 114.89157 -0.00000 - 58 Torsion 2 7 1 6 40.45964 0.00000 - 59 Torsion 3 8 6 4 179.19705 0.00000 - 60 Torsion 4 1 2 6 16.41177 -0.00000 - 61 Torsion 4 1 2 7 -105.08944 0.00000 - 62 Torsion 4 1 6 8 59.96409 0.00000 - 63 Torsion 4 5 1 6 -40.28451 0.00000 - 64 Torsion 4 5 1 7 -114.76071 -0.00000 - 65 Torsion 4 6 1 5 34.28666 -0.00000 - 66 Torsion 4 6 1 7 122.72501 -0.00000 - 67 Torsion 4 6 2 7 82.22002 0.00000 - 68 Torsion 5 1 2 6 54.93055 -0.00001 - 69 Torsion 5 1 2 7 -66.57066 0.00000 - 70 Torsion 5 1 4 6 -121.73759 -0.00000 - 71 Torsion 5 1 6 8 94.25076 0.00000 - 72 Torsion 5 4 1 6 121.73759 0.00000 - 73 Torsion 5 4 1 7 66.66114 -0.00000 - 74 Torsion 5 4 6 8 95.55777 -0.00001 - 75 Torsion 6 1 2 7 -121.50122 0.00001 - 76 Torsion 6 2 1 7 121.50122 -0.00001 - 77 Torsion 6 4 1 7 -55.07645 -0.00000 - 78 Torsion 7 1 6 8 -177.31090 -0.00000 - 79 Torsion 7 2 6 8 -94.92734 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 164.8 - Time prior to 1st pass: 164.8 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343314772 -5.19D+01 6.96D-05 4.34D-07 165.3 - 3.48D-05 5.66D-07 - d= 0,ls=0.0,diis 2 -31.9343318507 -3.74D-07 3.68D-05 7.88D-08 165.8 - 8.17D-06 4.15D-08 - d= 0,ls=0.0,diis 3 -31.9343318104 4.03D-08 2.44D-05 9.31D-08 166.3 - 4.15D-06 5.23D-08 - d= 0,ls=0.0,diis 4 -31.9343319672 -1.57D-07 2.34D-06 1.07D-09 166.8 - 6.42D-07 6.90D-10 - d= 0,ls=0.0,diis 5 -31.9343319690 -1.73D-09 6.58D-07 7.24D-11 167.2 - 1.97D-07 4.91D-11 - - - Total DFT energy = -31.934331968963 - One electron energy = -78.889386622550 - Coulomb energy = 35.355513786612 - Exchange-Corr. energy = -8.392673701446 - Nuclear repulsion energy = 19.992214568421 - - Numeric. integr. density = 15.000000202476 - - Total iterative time = 2.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-6.5D-07 hess= 2.5D-07 energy= -31.934332 mode=accept - new step= 1.00 predicted energy= -31.934332 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 37 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10373638 0.96434937 1.41328777 - 2 h 1.0000 -1.36511833 0.15400808 0.48025667 - 3 h 1.0000 -0.82464303 -3.18536372 -0.60982670 - 4 h 1.0000 1.35476026 -0.20432392 0.53979962 - 5 li 3.0000 2.11063253 0.99404425 -0.67409093 - 6 li 3.0000 -0.15809939 -1.26882875 0.09765690 - 7 li 3.0000 -1.72646031 1.50053374 -0.76069391 - 8 h 1.0000 -0.05723515 -3.29039713 -0.62394013 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9922145684 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1836651148 0.0835620744 0.0279092695 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934331968963 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.196033 1.822356 2.670727 -0.000063 0.000037 0.000017 - 2 h -2.579700 0.291033 0.907554 0.000020 -0.000024 0.000053 - 3 h -1.558349 -6.019465 -1.152405 0.000255 -0.000062 -0.000011 - 4 h 2.560126 -0.386116 1.020073 -0.000054 -0.000013 -0.000005 - 5 li 3.988517 1.878471 -1.273847 0.000032 0.000003 -0.000021 - 6 li -0.298765 -2.397739 0.184545 0.000076 0.000016 -0.000024 - 7 li -3.262537 2.835598 -1.437503 0.000017 0.000024 -0.000005 - 8 h -0.108159 -6.217949 -1.179076 -0.000285 0.000019 -0.000005 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 37 -31.93433197 -4.1D-07 0.00026 0.00003 0.00334 0.00592 168.6 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91957 -0.00001 - 2 Stretch 1 4 1.92194 0.00001 - 3 Stretch 1 5 2.89580 0.00002 - 4 Stretch 1 6 2.60510 0.00001 - 5 Stretch 1 7 2.89194 -0.00001 - 6 Stretch 2 6 1.90466 0.00001 - 7 Stretch 2 7 1.86646 0.00001 - 8 Stretch 3 8 0.77469 -0.00026 - 9 Stretch 4 5 1.86573 0.00002 - 10 Stretch 4 6 1.90195 -0.00001 - 11 Stretch 6 8 2.14886 0.00004 - 12 Bend 1 2 6 85.87532 0.00001 - 13 Bend 1 2 7 99.59939 -0.00001 - 14 Bend 1 4 5 99.72042 -0.00000 - 15 Bend 1 4 6 85.88420 0.00001 - 16 Bend 1 5 4 40.85668 -0.00000 - 17 Bend 1 6 8 166.24561 0.00001 - 18 Bend 1 6 2 47.30230 -0.00001 - 19 Bend 1 6 4 47.37973 0.00000 - 20 Bend 1 7 2 40.87950 -0.00000 - 21 Bend 2 1 4 91.17350 -0.00001 - 22 Bend 2 1 5 100.61873 -0.00000 - 23 Bend 2 1 6 46.82238 0.00000 - 24 Bend 2 1 7 39.52111 0.00001 - 25 Bend 2 6 8 143.12779 0.00001 - 26 Bend 2 6 4 92.25077 -0.00001 - 27 Bend 3 8 6 79.62067 0.00002 - 28 Bend 4 1 5 39.42289 0.00000 - 29 Bend 4 1 6 46.73607 -0.00001 - 30 Bend 4 1 7 100.54623 -0.00000 - 31 Bend 4 6 8 124.55969 0.00000 - 32 Bend 5 1 6 73.40601 -0.00000 - 33 Bend 5 1 7 83.96245 -0.00000 - 34 Bend 5 4 6 122.03908 0.00000 - 35 Bend 6 1 7 73.48204 0.00001 - 36 Bend 6 2 7 121.87462 -0.00000 - 37 Torsion 1 2 6 8 166.51776 0.00000 - 38 Torsion 1 2 6 4 -16.59979 0.00000 - 39 Torsion 1 4 6 8 -165.69240 -0.00001 - 40 Torsion 1 4 6 2 16.57854 -0.00001 - 41 Torsion 1 5 4 6 91.22053 0.00001 - 42 Torsion 1 6 8 3 129.61990 -0.00001 - 43 Torsion 1 6 2 7 98.74499 -0.00000 - 44 Torsion 1 6 4 5 -98.89711 -0.00000 - 45 Torsion 1 7 2 6 -91.10392 -0.00001 - 46 Torsion 2 1 4 5 105.38587 0.00000 - 47 Torsion 2 1 4 6 -16.43666 0.00000 - 48 Torsion 2 1 5 4 -78.74078 0.00001 - 49 Torsion 2 1 6 8 -143.95770 0.00001 - 50 Torsion 2 1 6 4 157.17396 0.00000 - 51 Torsion 2 6 8 3 -4.27007 -0.00000 - 52 Torsion 2 6 1 4 -157.17396 -0.00000 - 53 Torsion 2 6 1 5 -122.90819 -0.00000 - 54 Torsion 2 6 1 7 -34.40393 -0.00001 - 55 Torsion 2 6 4 5 -82.31857 -0.00001 - 56 Torsion 2 7 1 4 78.87550 -0.00000 - 57 Torsion 2 7 1 5 114.79647 -0.00000 - 58 Torsion 2 7 1 6 40.35229 0.00000 - 59 Torsion 3 8 6 4 179.51346 0.00000 - 60 Torsion 4 1 2 6 16.41275 -0.00000 - 61 Torsion 4 1 2 7 -105.23905 -0.00000 - 62 Torsion 4 1 6 8 58.86834 0.00000 - 63 Torsion 4 5 1 6 -40.21320 0.00001 - 64 Torsion 4 5 1 7 -114.73880 -0.00000 - 65 Torsion 4 6 1 5 34.26577 0.00000 - 66 Torsion 4 6 1 7 122.77003 -0.00000 - 67 Torsion 4 6 2 7 82.14520 -0.00000 - 68 Torsion 5 1 2 6 54.94447 -0.00000 - 69 Torsion 5 1 2 7 -66.70733 -0.00000 - 70 Torsion 5 1 4 6 -121.82252 -0.00000 - 71 Torsion 5 1 6 8 93.13411 0.00000 - 72 Torsion 5 4 1 6 121.82252 0.00000 - 73 Torsion 5 4 1 7 66.73770 -0.00000 - 74 Torsion 5 4 6 8 95.41049 -0.00001 - 75 Torsion 6 1 2 7 -121.65180 0.00000 - 76 Torsion 6 2 1 7 121.65180 -0.00000 - 77 Torsion 6 4 1 7 -55.08483 -0.00001 - 78 Torsion 7 1 6 8 -178.36163 -0.00000 - 79 Torsion 7 2 6 8 -94.73725 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 168.7 - Time prior to 1st pass: 168.7 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343313145 -5.19D+01 9.54D-05 1.33D-06 169.2 - 4.60D-05 1.54D-06 - d= 0,ls=0.0,diis 2 -31.9343322228 -9.08D-07 4.96D-05 1.22D-07 169.7 - 1.13D-05 6.48D-08 - d= 0,ls=0.0,diis 3 -31.9343320909 1.32D-07 3.40D-05 1.85D-07 170.2 - 5.88D-06 1.04D-07 - d= 0,ls=0.0,diis 4 -31.9343324015 -3.11D-07 2.99D-06 1.80D-09 170.7 - 8.91D-07 1.20D-09 - d= 0,ls=0.0,diis 5 -31.9343324043 -2.88D-09 7.87D-07 1.14D-10 171.2 - 2.44D-07 8.26D-11 - - - Total DFT energy = -31.934332404340 - One electron energy = -78.887705607235 - Coulomb energy = 35.354760827677 - Exchange-Corr. energy = -8.392658463761 - Nuclear repulsion energy = 19.991270838980 - - Numeric. integr. density = 15.000000309904 - - Total iterative time = 2.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-7.5D-07 hess= 3.1D-07 energy= -31.934332 mode=accept - new step= 1.00 predicted energy= -31.934332 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 38 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10498691 0.96592612 1.41141828 - 2 h 1.0000 -1.36642751 0.15550341 0.48044944 - 3 h 1.0000 -0.82097144 -3.18464679 -0.61577287 - 4 h 1.0000 1.35260119 -0.20650650 0.53907537 - 5 li 3.0000 2.11084987 0.98979773 -0.67524160 - 6 li 3.0000 -0.16172322 -1.26937257 0.10031074 - 7 li 3.0000 -1.72825711 1.50411861 -0.75831882 - 8 h 1.0000 -0.05348572 -3.29079810 -0.61947125 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9912708390 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1687258685 0.0849652895 0.0355013285 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934332404340 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.198397 1.825336 2.667194 -0.000036 0.000039 0.000012 - 2 h -2.582174 0.293859 0.907918 0.000017 -0.000056 0.000034 - 3 h -1.551411 -6.018110 -1.163642 0.000187 -0.000044 -0.000007 - 4 h 2.556046 -0.390241 1.018705 -0.000087 -0.000016 -0.000003 - 5 li 3.988928 1.870446 -1.276022 0.000029 -0.000000 -0.000022 - 6 li -0.305613 -2.398766 0.189560 0.000086 0.000018 -0.000003 - 7 li -3.265932 2.842372 -1.433015 0.000011 0.000048 -0.000003 - 8 h -0.101073 -6.218707 -1.170631 -0.000208 0.000011 -0.000008 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 38 -31.93433240 -4.4D-07 0.00019 0.00002 0.00501 0.01125 172.5 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92056 -0.00001 - 2 Stretch 1 4 1.92149 0.00000 - 3 Stretch 1 5 2.89451 0.00001 - 4 Stretch 1 6 2.60513 0.00000 - 5 Stretch 1 7 2.89105 -0.00000 - 6 Stretch 2 6 1.90423 0.00001 - 7 Stretch 2 7 1.86661 0.00002 - 8 Stretch 3 8 0.77480 -0.00019 - 9 Stretch 4 5 1.86565 0.00002 - 10 Stretch 4 6 1.90141 -0.00002 - 11 Stretch 6 8 2.14848 0.00003 - 12 Bend 1 2 6 85.86088 0.00000 - 13 Bend 1 2 7 99.51657 -0.00001 - 14 Bend 1 4 5 99.67910 -0.00000 - 15 Bend 1 4 6 85.91287 0.00001 - 16 Bend 1 5 4 40.87332 -0.00000 - 17 Bend 1 6 8 166.10723 0.00000 - 18 Bend 1 6 2 47.33253 -0.00001 - 19 Bend 1 6 4 47.36670 0.00000 - 20 Bend 1 7 2 40.93245 -0.00000 - 21 Bend 2 1 4 91.14073 -0.00001 - 22 Bend 2 1 5 100.65857 -0.00000 - 23 Bend 2 1 6 46.80659 0.00000 - 24 Bend 2 1 7 39.55098 0.00001 - 25 Bend 2 6 8 143.39548 0.00000 - 26 Bend 2 6 4 92.26457 -0.00001 - 27 Bend 3 8 6 79.60666 0.00001 - 28 Bend 4 1 5 39.44758 0.00001 - 29 Bend 4 1 6 46.72043 -0.00001 - 30 Bend 4 1 7 100.63723 -0.00000 - 31 Bend 4 6 8 124.27156 0.00000 - 32 Bend 5 1 6 73.45363 -0.00001 - 33 Bend 5 1 7 84.07985 -0.00001 - 34 Bend 5 4 6 122.13579 0.00000 - 35 Bend 6 1 7 73.56663 0.00001 - 36 Bend 6 2 7 122.05762 0.00000 - 37 Torsion 1 2 6 8 166.69125 0.00000 - 38 Torsion 1 2 6 4 -16.60541 0.00000 - 39 Torsion 1 4 6 8 -165.78211 -0.00000 - 40 Torsion 1 4 6 2 16.59602 -0.00000 - 41 Torsion 1 5 4 6 91.24656 0.00001 - 42 Torsion 1 6 8 3 131.53044 -0.00000 - 43 Torsion 1 6 2 7 98.64249 -0.00001 - 44 Torsion 1 6 4 5 -98.86866 -0.00000 - 45 Torsion 1 7 2 6 -91.06773 -0.00000 - 46 Torsion 2 1 4 5 105.48323 0.00000 - 47 Torsion 2 1 4 6 -16.44102 0.00000 - 48 Torsion 2 1 5 4 -78.64708 0.00001 - 49 Torsion 2 1 6 8 -145.13224 0.00000 - 50 Torsion 2 1 6 4 157.16121 0.00000 - 51 Torsion 2 6 8 3 -3.64327 -0.00000 - 52 Torsion 2 6 1 4 -157.16121 -0.00000 - 53 Torsion 2 6 1 5 -122.92772 0.00000 - 54 Torsion 2 6 1 7 -34.33464 -0.00001 - 55 Torsion 2 6 4 5 -82.27264 -0.00001 - 56 Torsion 2 7 1 4 78.71923 -0.00001 - 57 Torsion 2 7 1 5 114.68218 -0.00001 - 58 Torsion 2 7 1 6 40.22318 -0.00000 - 59 Torsion 3 8 6 4 -179.65608 0.00000 - 60 Torsion 4 1 2 6 16.41713 -0.00001 - 61 Torsion 4 1 2 7 -105.41647 -0.00001 - 62 Torsion 4 1 6 8 57.70655 0.00000 - 63 Torsion 4 5 1 6 -40.13540 0.00001 - 64 Torsion 4 5 1 7 -114.71517 -0.00000 - 65 Torsion 4 6 1 5 34.23349 0.00000 - 66 Torsion 4 6 1 7 122.82657 -0.00000 - 67 Torsion 4 6 2 7 82.03708 -0.00001 - 68 Torsion 5 1 2 6 54.95731 -0.00000 - 69 Torsion 5 1 2 7 -66.87629 -0.00000 - 70 Torsion 5 1 4 6 -121.92425 -0.00000 - 71 Torsion 5 1 6 8 91.94004 0.00001 - 72 Torsion 5 4 1 6 121.92425 0.00000 - 73 Torsion 5 4 1 7 66.83140 -0.00001 - 74 Torsion 5 4 6 8 95.34922 -0.00001 - 75 Torsion 6 1 2 7 -121.83360 -0.00000 - 76 Torsion 6 2 1 7 121.83360 0.00000 - 77 Torsion 6 4 1 7 -55.09285 -0.00001 - 78 Torsion 7 1 6 8 -179.46688 -0.00000 - 79 Torsion 7 2 6 8 -94.66626 -0.00001 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 172.6 - Time prior to 1st pass: 172.6 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343320345 -5.19D+01 5.81D-05 1.00D-06 173.1 - 2.82D-05 1.07D-06 - d= 0,ls=0.0,diis 2 -31.9343326064 -5.72D-07 2.51D-05 2.87D-08 173.6 - 6.24D-06 1.57D-08 - d= 0,ls=0.0,diis 3 -31.9343325623 4.41D-08 1.82D-05 5.14D-08 174.2 - 3.18D-06 2.88D-08 - d= 0,ls=0.0,diis 4 -31.9343326478 -8.55D-08 1.74D-06 6.03D-10 174.6 - 5.47D-07 4.06D-10 - d= 0,ls=0.0,diis 5 -31.9343326488 -9.47D-10 3.55D-07 3.12D-11 175.1 - 1.19D-07 2.45D-11 - - - Total DFT energy = -31.934332648754 - One electron energy = -78.888637821457 - Coulomb energy = 35.355219252268 - Exchange-Corr. energy = -8.392630290062 - Nuclear repulsion energy = 19.991716210498 - - Numeric. integr. density = 15.000000441435 - - Total iterative time = 2.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-4.0D-07 hess= 1.6D-07 energy= -31.934333 mode=accept - new step= 1.00 predicted energy= -31.934333 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 39 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10592477 0.96660634 1.41041087 - 2 h 1.0000 -1.36730412 0.15602175 0.48074805 - 3 h 1.0000 -0.81885480 -3.18245263 -0.62141935 - 4 h 1.0000 1.35183916 -0.20770454 0.53853235 - 5 li 3.0000 2.11078556 0.98726189 -0.67610886 - 6 li 3.0000 -0.16375375 -1.26973892 0.10192298 - 7 li 3.0000 -1.72949603 1.50536335 -0.75701255 - 8 h 1.0000 -0.05156782 -3.29133530 -0.61462420 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9917162105 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1596706406 0.0812718787 0.0394464527 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934332648754 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.200169 1.826621 2.665290 -0.000014 0.000037 0.000013 - 2 h -2.583830 0.294838 0.908482 0.000001 -0.000071 0.000015 - 3 h -1.547411 -6.013963 -1.174312 0.000058 -0.000011 -0.000004 - 4 h 2.554606 -0.392505 1.017679 -0.000081 -0.000007 -0.000012 - 5 li 3.988806 1.865654 -1.277660 0.000020 -0.000010 -0.000012 - 6 li -0.309450 -2.399459 0.192606 0.000080 0.000012 0.000007 - 7 li -3.268274 2.844724 -1.430546 0.000009 0.000054 0.000000 - 8 h -0.097449 -6.219722 -1.161471 -0.000072 -0.000004 -0.000007 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 39 -31.93433265 -2.4D-07 0.00006 0.00001 0.00374 0.01068 176.4 - ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92139 -0.00001 - 2 Stretch 1 4 1.92132 -0.00000 - 3 Stretch 1 5 2.89369 0.00000 - 4 Stretch 1 6 2.60502 -0.00000 - 5 Stretch 1 7 2.89080 0.00000 - 6 Stretch 2 6 1.90390 0.00000 - 7 Stretch 2 7 1.86654 0.00002 - 8 Stretch 3 8 0.77500 -0.00006 - 9 Stretch 4 5 1.86529 0.00001 - 10 Stretch 4 6 1.90146 -0.00002 - 11 Stretch 6 8 2.14776 0.00002 - 12 Bend 1 2 6 85.84222 0.00000 - 13 Bend 1 2 7 99.47765 -0.00001 - 14 Bend 1 4 5 99.65952 -0.00000 - 15 Bend 1 4 6 85.91153 0.00001 - 16 Bend 1 5 4 40.88596 -0.00000 - 17 Bend 1 6 8 165.98178 0.00000 - 18 Bend 1 6 2 47.36052 -0.00000 - 19 Bend 1 6 4 47.36390 0.00000 - 20 Bend 1 7 2 40.96377 -0.00000 - 21 Bend 2 1 4 91.13441 -0.00001 - 22 Bend 2 1 5 100.68232 -0.00000 - 23 Bend 2 1 6 46.79725 0.00000 - 24 Bend 2 1 7 39.55858 0.00001 - 25 Bend 2 6 8 143.54032 -0.00000 - 26 Bend 2 6 4 92.28736 -0.00000 - 27 Bend 3 8 6 79.57031 0.00000 - 28 Bend 4 1 5 39.45452 0.00000 - 29 Bend 4 1 6 46.72457 -0.00001 - 30 Bend 4 1 7 100.68417 -0.00000 - 31 Bend 4 6 8 124.10405 0.00000 - 32 Bend 5 1 6 73.48110 -0.00001 - 33 Bend 5 1 7 84.14223 -0.00001 - 34 Bend 5 4 6 122.18152 0.00000 - 35 Bend 6 1 7 73.60019 0.00001 - 36 Bend 6 2 7 122.14625 0.00000 - 37 Torsion 1 2 6 8 166.69303 0.00000 - 38 Torsion 1 2 6 4 -16.60948 0.00000 - 39 Torsion 1 4 6 8 -165.76097 -0.00000 - 40 Torsion 1 4 6 2 16.60855 -0.00000 - 41 Torsion 1 5 4 6 91.24099 0.00001 - 42 Torsion 1 6 8 3 132.82014 -0.00000 - 43 Torsion 1 6 2 7 98.58681 -0.00001 - 44 Torsion 1 6 4 5 -98.84586 -0.00001 - 45 Torsion 1 7 2 6 -91.03677 0.00000 - 46 Torsion 2 1 4 5 105.52709 0.00000 - 47 Torsion 2 1 4 6 -16.44292 0.00000 - 48 Torsion 2 1 5 4 -78.60946 0.00001 - 49 Torsion 2 1 6 8 -145.62099 0.00000 - 50 Torsion 2 1 6 4 157.15476 0.00000 - 51 Torsion 2 6 8 3 -2.83317 -0.00000 - 52 Torsion 2 6 1 4 -157.15476 -0.00000 - 53 Torsion 2 6 1 5 -122.94048 0.00000 - 54 Torsion 2 6 1 7 -34.29754 -0.00001 - 55 Torsion 2 6 4 5 -82.23731 -0.00001 - 56 Torsion 2 7 1 4 78.65250 -0.00001 - 57 Torsion 2 7 1 5 114.63158 -0.00001 - 58 Torsion 2 7 1 6 40.16207 -0.00000 - 59 Torsion 3 8 6 4 -178.84690 0.00000 - 60 Torsion 4 1 2 6 16.42276 -0.00000 - 61 Torsion 4 1 2 7 -105.49716 -0.00001 - 62 Torsion 4 1 6 8 57.22425 0.00000 - 63 Torsion 4 5 1 6 -40.10777 0.00001 - 64 Torsion 4 5 1 7 -114.70444 -0.00000 - 65 Torsion 4 6 1 5 34.21428 0.00000 - 66 Torsion 4 6 1 7 122.85722 -0.00000 - 67 Torsion 4 6 2 7 81.97733 -0.00001 - 68 Torsion 5 1 2 6 54.96353 -0.00000 - 69 Torsion 5 1 2 7 -66.95639 -0.00001 - 70 Torsion 5 1 4 6 -121.97001 -0.00000 - 71 Torsion 5 1 6 8 91.43853 0.00000 - 72 Torsion 5 4 1 6 121.97001 0.00000 - 73 Torsion 5 4 1 7 66.87868 -0.00001 - 74 Torsion 5 4 6 8 95.39317 -0.00001 - 75 Torsion 6 1 2 7 -121.91992 -0.00000 - 76 Torsion 6 2 1 7 121.91992 0.00000 - 77 Torsion 6 4 1 7 -55.09133 -0.00001 - 78 Torsion 7 1 6 8 -179.91853 -0.00000 - 79 Torsion 7 2 6 8 -94.72015 -0.00001 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 176.5 - Time prior to 1st pass: 176.5 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343326687 -5.19D+01 1.83D-05 1.95D-07 177.0 - 1.00D-05 2.00D-07 - d= 0,ls=0.0,diis 2 -31.9343327701 -1.01D-07 4.03D-06 1.30D-09 177.5 - 1.58D-06 9.23D-10 - d= 0,ls=0.0,diis 3 -31.9343327697 3.84D-10 3.39D-06 1.30D-09 178.0 - 6.70D-07 7.22D-10 - - - Total DFT energy = -31.934332769718 - One electron energy = -78.890153737418 - Coulomb energy = 35.355873573646 - Exchange-Corr. energy = -8.392597866034 - Nuclear repulsion energy = 19.992545260088 - - Numeric. integr. density = 15.000000498242 - - Total iterative time = 1.6s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-1.8D-07 hess= 5.4D-08 energy= -31.934333 mode=accept - new step= 1.00 predicted energy= -31.934333 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 40 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10631314 0.96656376 1.41019569 - 2 h 1.0000 -1.36760892 0.15601166 0.48088717 - 3 h 1.0000 -0.81834156 -3.18089968 -0.62383292 - 4 h 1.0000 1.35201090 -0.20804039 0.53830973 - 5 li 3.0000 2.11067481 0.98663059 -0.67636794 - 6 li 3.0000 -0.16432928 -1.26985747 0.10232367 - 7 li 3.0000 -1.72993888 1.50510412 -0.75676654 - 8 h 1.0000 -0.05120723 -3.29149068 -0.61229957 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9925452601 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1568709603 0.0772972138 0.0400981849 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934332769718 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.200903 1.826541 2.664883 -0.000006 0.000033 0.000016 - 2 h -2.584406 0.294819 0.908745 -0.000012 -0.000067 0.000003 - 3 h -1.546441 -6.011029 -1.178873 -0.000035 0.000014 -0.000003 - 4 h 2.554930 -0.393139 1.017258 -0.000059 0.000002 -0.000020 - 5 li 3.988597 1.864461 -1.278150 0.000014 -0.000016 -0.000002 - 6 li -0.310537 -2.399683 0.193364 0.000067 0.000003 0.000007 - 7 li -3.269110 2.844234 -1.430081 0.000007 0.000046 0.000003 - 8 h -0.096768 -6.220015 -1.157078 0.000024 -0.000015 -0.000004 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 40 -31.93433277 -1.2D-07 0.00004 0.00001 0.00154 0.00456 179.4 - ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92173 0.00000 - 2 Stretch 1 4 1.92136 0.00000 - 3 Stretch 1 5 2.89337 0.00000 - 4 Stretch 1 6 2.60487 0.00000 - 5 Stretch 1 7 2.89095 0.00000 - 6 Stretch 2 6 1.90376 0.00000 - 7 Stretch 2 7 1.86631 0.00002 - 8 Stretch 3 8 0.77515 0.00004 - 9 Stretch 4 5 1.86501 0.00000 - 10 Stretch 4 6 1.90180 -0.00002 - 11 Stretch 6 8 2.14720 0.00000 - 12 Bend 1 2 6 85.83056 -0.00000 - 13 Bend 1 2 7 99.47970 -0.00001 - 14 Bend 1 4 5 99.65301 -0.00000 - 15 Bend 1 4 6 85.89525 0.00001 - 16 Bend 1 5 4 40.89346 -0.00000 - 17 Bend 1 6 8 165.92377 0.00000 - 18 Bend 1 6 2 47.37426 0.00000 - 19 Bend 1 6 4 47.36744 0.00000 - 20 Bend 1 7 2 40.97001 0.00000 - 21 Bend 2 1 4 91.14422 -0.00001 - 22 Bend 2 1 5 100.69073 -0.00000 - 23 Bend 2 1 6 46.79518 0.00000 - 24 Bend 2 1 7 39.55029 0.00001 - 25 Bend 2 6 8 143.57691 -0.00000 - 26 Bend 2 6 4 92.30350 0.00000 - 27 Bend 3 8 6 79.54207 -0.00001 - 28 Bend 4 1 5 39.45353 0.00000 - 29 Bend 4 1 6 46.73730 -0.00001 - 30 Bend 4 1 7 100.69313 -0.00000 - 31 Bend 4 6 8 124.05334 0.00000 - 32 Bend 5 1 6 73.49185 -0.00001 - 33 Bend 5 1 7 84.15522 -0.00000 - 34 Bend 5 4 6 122.18651 0.00000 - 35 Bend 6 1 7 73.59612 0.00001 - 36 Bend 6 2 7 122.15752 0.00000 - 37 Torsion 1 2 6 8 166.64368 0.00000 - 38 Torsion 1 2 6 4 -16.61207 0.00000 - 39 Torsion 1 4 6 8 -165.71863 -0.00000 - 40 Torsion 1 4 6 2 16.61394 -0.00000 - 41 Torsion 1 5 4 6 91.21832 0.00001 - 42 Torsion 1 6 8 3 133.24698 -0.00000 - 43 Torsion 1 6 2 7 98.58219 -0.00001 - 44 Torsion 1 6 4 5 -98.82811 -0.00001 - 45 Torsion 1 7 2 6 -91.02614 0.00001 - 46 Torsion 2 1 4 5 105.52859 0.00000 - 47 Torsion 2 1 4 6 -16.44380 0.00000 - 48 Torsion 2 1 5 4 -78.61430 0.00001 - 49 Torsion 2 1 6 8 -145.67097 0.00000 - 50 Torsion 2 1 6 4 157.15276 0.00000 - 51 Torsion 2 6 8 3 -2.41698 -0.00000 - 52 Torsion 2 6 1 4 -157.15276 -0.00000 - 53 Torsion 2 6 1 5 -122.94248 -0.00000 - 54 Torsion 2 6 1 7 -34.28739 -0.00000 - 55 Torsion 2 6 4 5 -82.21417 -0.00001 - 56 Torsion 2 7 1 4 78.65347 -0.00001 - 57 Torsion 2 7 1 5 114.63355 -0.00001 - 58 Torsion 2 7 1 6 40.15633 -0.00000 - 59 Torsion 3 8 6 4 -178.48959 0.00000 - 60 Torsion 4 1 2 6 16.42775 -0.00000 - 61 Torsion 4 1 2 7 -105.50186 -0.00001 - 62 Torsion 4 1 6 8 57.17628 0.00000 - 63 Torsion 4 5 1 6 -40.11393 0.00001 - 64 Torsion 4 5 1 7 -114.70246 -0.00000 - 65 Torsion 4 6 1 5 34.21028 0.00000 - 66 Torsion 4 6 1 7 122.86537 -0.00000 - 67 Torsion 4 6 2 7 81.97013 -0.00001 - 68 Torsion 5 1 2 6 54.96850 -0.00000 - 69 Torsion 5 1 2 7 -66.96112 -0.00001 - 70 Torsion 5 1 4 6 -121.97239 -0.00000 - 71 Torsion 5 1 6 8 91.38656 0.00000 - 72 Torsion 5 4 1 6 121.97239 0.00000 - 73 Torsion 5 4 1 7 66.88789 -0.00000 - 74 Torsion 5 4 6 8 95.45327 -0.00001 - 75 Torsion 6 1 2 7 -121.92961 -0.00000 - 76 Torsion 6 2 1 7 121.92961 0.00000 - 77 Torsion 6 4 1 7 -55.08450 -0.00001 - 78 Torsion 7 1 6 8 -179.95836 -0.00000 - 79 Torsion 7 2 6 8 -94.77413 -0.00001 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 179.5 - Time prior to 1st pass: 179.5 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343328437 -5.19D+01 1.19D-05 6.80D-08 180.0 - 7.34D-06 7.01D-08 - d= 0,ls=0.0,diis 2 -31.9343328814 -3.77D-08 4.22D-06 1.81D-09 180.5 - 1.43D-06 1.53D-09 - d= 0,ls=0.0,diis 3 -31.9343328809 5.36D-10 2.82D-06 1.98D-09 181.0 - 7.25D-07 1.49D-09 - - - Total DFT energy = -31.934332880859 - One electron energy = -78.891253286782 - Coulomb energy = 35.356400071629 - Exchange-Corr. energy = -8.392594240290 - Nuclear repulsion energy = 19.993114574584 - - Numeric. integr. density = 15.000000549610 - - Total iterative time = 1.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-1.4D-07 hess= 3.0D-08 energy= -31.934333 mode=accept - new step= 1.00 predicted energy= -31.934333 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 41 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10662506 0.96650583 1.41004838 - 2 h 1.0000 -1.36779344 0.15617183 0.48104730 - 3 h 1.0000 -0.81806029 -3.18006548 -0.62519402 - 4 h 1.0000 1.35226023 -0.20830520 0.53817124 - 5 li 3.0000 2.11066149 0.98636778 -0.67643028 - 6 li 3.0000 -0.16489128 -1.26987353 0.10253917 - 7 li 3.0000 -1.73022941 1.50468530 -0.75670538 - 8 h 1.0000 -0.05099939 -3.29146462 -0.61102710 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9931145746 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1547774029 0.0744413917 0.0403514170 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934332880859 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.201492 1.826431 2.664605 -0.000000 0.000030 0.000014 - 2 h -2.584755 0.295122 0.909048 -0.000022 -0.000057 -0.000007 - 3 h -1.545910 -6.009452 -1.181445 -0.000093 0.000028 -0.000003 - 4 h 2.555401 -0.393640 1.016996 -0.000035 0.000007 -0.000025 - 5 li 3.988572 1.863965 -1.278268 0.000008 -0.000017 0.000008 - 6 li -0.311599 -2.399713 0.193771 0.000050 -0.000003 0.000007 - 7 li -3.269659 2.843443 -1.429966 0.000008 0.000033 0.000008 - 8 h -0.096375 -6.219966 -1.154674 0.000084 -0.000022 -0.000002 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 41 -31.93433288 -1.1D-07 0.00010 0.00001 0.00089 0.00257 182.3 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92187 0.00001 - 2 Stretch 1 4 1.92145 0.00000 - 3 Stretch 1 5 2.89309 -0.00000 - 4 Stretch 1 6 2.60474 0.00000 - 5 Stretch 1 7 2.89111 0.00000 - 6 Stretch 2 6 1.90364 0.00000 - 7 Stretch 2 7 1.86598 0.00001 - 8 Stretch 3 8 0.77524 0.00010 - 9 Stretch 4 5 1.86485 -0.00000 - 10 Stretch 4 6 1.90222 -0.00001 - 11 Stretch 6 8 2.14685 -0.00001 - 12 Bend 1 2 6 85.82469 -0.00000 - 13 Bend 1 2 7 99.49384 -0.00001 - 14 Bend 1 4 5 99.64203 0.00000 - 15 Bend 1 4 6 85.87591 0.00000 - 16 Bend 1 5 4 40.90214 0.00000 - 17 Bend 1 6 8 165.88265 0.00000 - 18 Bend 1 6 2 47.38138 0.00000 - 19 Bend 1 6 4 47.37162 0.00000 - 20 Bend 1 7 2 40.96884 0.00000 - 21 Bend 2 1 4 91.15791 -0.00001 - 22 Bend 2 1 5 100.70219 -0.00000 - 23 Bend 2 1 6 46.79393 -0.00000 - 24 Bend 2 1 7 39.53731 0.00001 - 25 Bend 2 6 8 143.61187 -0.00000 - 26 Bend 2 6 4 92.31468 0.00000 - 27 Bend 3 8 6 79.52947 -0.00001 - 28 Bend 4 1 5 39.45584 -0.00000 - 29 Bend 4 1 6 46.75247 -0.00001 - 30 Bend 4 1 7 100.69757 -0.00000 - 31 Bend 4 6 8 124.00829 0.00000 - 32 Bend 5 1 6 73.50576 -0.00001 - 33 Bend 5 1 7 84.16423 -0.00000 - 34 Bend 5 4 6 122.18876 0.00000 - 35 Bend 6 1 7 73.58402 0.00000 - 36 Bend 6 2 7 122.15537 0.00000 - 37 Torsion 1 2 6 8 166.61900 0.00000 - 38 Torsion 1 2 6 4 -16.61217 -0.00000 - 39 Torsion 1 4 6 8 -165.69697 -0.00000 - 40 Torsion 1 4 6 2 16.61485 0.00000 - 41 Torsion 1 5 4 6 91.18865 0.00001 - 42 Torsion 1 6 8 3 133.52602 -0.00000 - 43 Torsion 1 6 2 7 98.59519 -0.00001 - 44 Torsion 1 6 4 5 -98.80308 -0.00000 - 45 Torsion 1 7 2 6 -91.02768 0.00001 - 46 Torsion 2 1 4 5 105.52907 0.00000 - 47 Torsion 2 1 4 6 -16.44237 0.00000 - 48 Torsion 2 1 5 4 -78.62303 0.00001 - 49 Torsion 2 1 6 8 -145.74416 0.00000 - 50 Torsion 2 1 6 4 157.15442 0.00000 - 51 Torsion 2 6 8 3 -2.19005 -0.00000 - 52 Torsion 2 6 1 4 -157.15442 -0.00000 - 53 Torsion 2 6 1 5 -122.94463 -0.00000 - 54 Torsion 2 6 1 7 -34.28030 -0.00000 - 55 Torsion 2 6 4 5 -82.18823 -0.00000 - 56 Torsion 2 7 1 4 78.66448 -0.00001 - 57 Torsion 2 7 1 5 114.64936 -0.00001 - 58 Torsion 2 7 1 6 40.15983 -0.00000 - 59 Torsion 3 8 6 4 -178.29442 0.00000 - 60 Torsion 4 1 2 6 16.43088 -0.00000 - 61 Torsion 4 1 2 7 -105.49593 -0.00000 - 62 Torsion 4 1 6 8 57.10142 0.00000 - 63 Torsion 4 5 1 6 -40.12298 0.00000 - 64 Torsion 4 5 1 7 -114.69604 -0.00000 - 65 Torsion 4 6 1 5 34.20979 -0.00000 - 66 Torsion 4 6 1 7 122.87412 -0.00000 - 67 Torsion 4 6 2 7 81.98302 -0.00001 - 68 Torsion 5 1 2 6 54.97547 -0.00000 - 69 Torsion 5 1 2 7 -66.95133 -0.00001 - 70 Torsion 5 1 4 6 -121.97144 -0.00000 - 71 Torsion 5 1 6 8 91.31121 0.00000 - 72 Torsion 5 4 1 6 121.97144 0.00000 - 73 Torsion 5 4 1 7 66.89895 -0.00000 - 74 Torsion 5 4 6 8 95.49995 -0.00001 - 75 Torsion 6 1 2 7 -121.92680 -0.00000 - 76 Torsion 6 2 1 7 121.92680 0.00000 - 77 Torsion 6 4 1 7 -55.07249 -0.00000 - 78 Torsion 7 1 6 8 179.97555 0.00000 - 79 Torsion 7 2 6 8 -94.78581 -0.00001 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 182.4 - Time prior to 1st pass: 182.4 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343330058 -5.19D+01 1.17D-05 4.18D-08 182.9 - 9.02D-06 4.40D-08 - d= 0,ls=0.0,diis 2 -31.9343330345 -2.87D-08 3.87D-06 6.09D-09 183.4 - 2.11D-06 5.52D-09 - d= 0,ls=0.0,diis 3 -31.9343330381 -3.61D-09 2.53D-06 2.87D-09 183.9 - 8.98D-07 2.45D-09 - - - Total DFT energy = -31.934333038100 - One electron energy = -78.892445990033 - Coulomb energy = 35.356917480103 - Exchange-Corr. energy = -8.392596094678 - Nuclear repulsion energy = 19.993791566509 - - Numeric. integr. density = 15.000000623512 - - Total iterative time = 1.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-2.1D-07 hess= 5.7D-08 energy= -31.934333 mode=accept - new step= 1.00 predicted energy= -31.934333 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 42 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10702243 0.96630578 1.40994552 - 2 h 1.0000 -1.36785950 0.15668063 0.48118709 - 3 h 1.0000 -0.81786679 -3.17971383 -0.62583522 - 4 h 1.0000 1.35263836 -0.20867779 0.53817343 - 5 li 3.0000 2.11061149 0.98637102 -0.67636960 - 6 li 3.0000 -0.16568552 -1.26981759 0.10266666 - 7 li 3.0000 -1.73048343 1.50402589 -0.75683939 - 8 h 1.0000 -0.05080408 -3.29115219 -0.61047919 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9937915665 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1521284479 0.0714167682 0.0401673805 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934333038100 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.202243 1.826053 2.664411 0.000004 0.000020 0.000011 - 2 h -2.584880 0.296083 0.909312 -0.000028 -0.000029 -0.000021 - 3 h -1.545544 -6.008788 -1.182657 -0.000112 0.000034 -0.000003 - 4 h 2.556116 -0.394344 1.017000 -0.000003 0.000010 -0.000025 - 5 li 3.988477 1.863971 -1.278153 0.000003 -0.000011 0.000016 - 6 li -0.313100 -2.399607 0.194012 0.000025 -0.000009 0.000005 - 7 li -3.270140 2.842197 -1.430219 0.000007 0.000008 0.000017 - 8 h -0.096006 -6.219376 -1.153638 0.000104 -0.000022 0.000000 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 42 -31.93433304 -1.6D-07 0.00012 0.00001 0.00066 0.00150 185.2 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92181 0.00001 - 2 Stretch 1 4 1.92149 0.00000 - 3 Stretch 1 5 2.89266 -0.00000 - 4 Stretch 1 6 2.60453 0.00000 - 5 Stretch 1 7 2.89146 -0.00000 - 6 Stretch 2 6 1.90352 0.00000 - 7 Stretch 2 7 1.86535 -0.00000 - 8 Stretch 3 8 0.77527 0.00012 - 9 Stretch 4 5 1.86488 -0.00001 - 10 Stretch 4 6 1.90289 0.00000 - 11 Stretch 6 8 2.14652 -0.00001 - 12 Bend 1 2 6 85.82103 -0.00000 - 13 Bend 1 2 7 99.53465 -0.00000 - 14 Bend 1 4 5 99.61936 0.00000 - 15 Bend 1 4 6 85.84750 -0.00000 - 16 Bend 1 5 4 40.91396 0.00000 - 17 Bend 1 6 8 165.84313 0.00000 - 18 Bend 1 6 2 47.38417 0.00000 - 19 Bend 1 6 4 47.37590 0.00000 - 20 Bend 1 7 2 40.95529 0.00000 - 21 Bend 2 1 4 91.18199 -0.00000 - 22 Bend 2 1 5 100.71543 -0.00000 - 23 Bend 2 1 6 46.79480 -0.00000 - 24 Bend 2 1 7 39.51006 -0.00000 - 25 Bend 2 6 8 143.66423 -0.00001 - 26 Bend 2 6 4 92.32156 0.00000 - 27 Bend 3 8 6 79.52939 -0.00001 - 28 Bend 4 1 5 39.46668 -0.00000 - 29 Bend 4 1 6 46.77660 -0.00000 - 30 Bend 4 1 7 100.70156 -0.00000 - 31 Bend 4 6 8 123.94911 0.00000 - 32 Bend 5 1 6 73.52893 -0.00000 - 33 Bend 5 1 7 84.16871 0.00000 - 34 Bend 5 4 6 122.18135 0.00000 - 35 Bend 6 1 7 73.56033 -0.00000 - 36 Bend 6 2 7 122.14658 0.00000 - 37 Torsion 1 2 6 8 166.61979 0.00000 - 38 Torsion 1 2 6 4 -16.61305 -0.00000 - 39 Torsion 1 4 6 8 -165.69322 -0.00000 - 40 Torsion 1 4 6 2 16.61533 0.00000 - 41 Torsion 1 5 4 6 91.13899 0.00000 - 42 Torsion 1 6 8 3 133.75954 -0.00000 - 43 Torsion 1 6 2 7 98.64092 -0.00001 - 44 Torsion 1 6 4 5 -98.75834 -0.00000 - 45 Torsion 1 7 2 6 -91.04751 0.00001 - 46 Torsion 2 1 4 5 105.51666 0.00000 - 47 Torsion 2 1 4 6 -16.44239 -0.00000 - 48 Torsion 2 1 5 4 -78.65018 0.00000 - 49 Torsion 2 1 6 8 -145.90124 0.00000 - 50 Torsion 2 1 6 4 157.15495 -0.00000 - 51 Torsion 2 6 8 3 -2.10988 -0.00000 - 52 Torsion 2 6 1 4 -157.15495 0.00000 - 53 Torsion 2 6 1 5 -122.93561 -0.00000 - 54 Torsion 2 6 1 7 -34.26625 0.00000 - 55 Torsion 2 6 4 5 -82.14302 0.00000 - 56 Torsion 2 7 1 4 78.68680 -0.00000 - 57 Torsion 2 7 1 5 114.68401 -0.00000 - 58 Torsion 2 7 1 6 40.17100 -0.00000 - 59 Torsion 3 8 6 4 -178.21496 0.00000 - 60 Torsion 4 1 2 6 16.43734 0.00000 - 61 Torsion 4 1 2 7 -105.48074 -0.00000 - 62 Torsion 4 1 6 8 56.94381 0.00000 - 63 Torsion 4 5 1 6 -40.14284 0.00000 - 64 Torsion 4 5 1 7 -114.68938 0.00000 - 65 Torsion 4 6 1 5 34.21934 -0.00000 - 66 Torsion 4 6 1 7 122.88870 -0.00000 - 67 Torsion 4 6 2 7 82.02786 -0.00001 - 68 Torsion 5 1 2 6 54.99718 -0.00000 - 69 Torsion 5 1 2 7 -66.92091 -0.00000 - 70 Torsion 5 1 4 6 -121.95905 -0.00000 - 71 Torsion 5 1 6 8 91.16315 -0.00000 - 72 Torsion 5 4 1 6 121.95905 0.00000 - 73 Torsion 5 4 1 7 66.90897 0.00000 - 74 Torsion 5 4 6 8 95.54844 -0.00000 - 75 Torsion 6 1 2 7 -121.91808 -0.00000 - 76 Torsion 6 2 1 7 121.91808 0.00000 - 77 Torsion 6 4 1 7 -55.05009 0.00000 - 78 Torsion 7 1 6 8 179.83251 0.00000 - 79 Torsion 7 2 6 8 -94.73929 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 185.3 - Time prior to 1st pass: 185.3 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343330975 -5.19D+01 1.54D-05 7.44D-08 185.8 - 1.27D-05 8.22D-08 - d= 0,ls=0.0,diis 2 -31.9343331545 -5.70D-08 4.74D-06 4.65D-09 186.3 - 2.37D-06 4.03D-09 - d= 0,ls=0.0,diis 3 -31.9343331561 -1.64D-09 3.60D-06 2.97D-09 186.8 - 9.47D-07 2.36D-09 - - - Total DFT energy = -31.934333156117 - One electron energy = -78.892146685647 - Coulomb energy = 35.356774961898 - Exchange-Corr. energy = -8.392615547909 - Nuclear repulsion energy = 19.993654115541 - - Numeric. integr. density = 15.000000685872 - - Total iterative time = 1.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-1.7D-07 hess= 5.5D-08 energy= -31.934333 mode=accept - new step= 1.00 predicted energy= -31.934333 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 43 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10741967 0.96637132 1.40958854 - 2 h 1.0000 -1.36802599 0.15777247 0.48126667 - 3 h 1.0000 -0.81716634 -3.18072592 -0.62541933 - 4 h 1.0000 1.35242373 -0.20942200 0.53814174 - 5 li 3.0000 2.11071992 0.98594501 -0.67625617 - 6 li 3.0000 -0.16711748 -1.26973204 0.10287291 - 7 li 3.0000 -1.73077202 1.50441554 -0.75664925 - 8 h 1.0000 -0.04990852 -3.29060247 -0.61109583 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9936541155 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1475368345 0.0718503813 0.0407450623 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934333156117 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.202994 1.826177 2.663736 0.000003 0.000010 0.000002 - 2 h -2.585194 0.298147 0.909462 -0.000023 -0.000003 -0.000029 - 3 h -1.544220 -6.010700 -1.181871 -0.000078 0.000023 -0.000003 - 4 h 2.555710 -0.395750 1.016940 0.000011 0.000006 -0.000018 - 5 li 3.988682 1.863166 -1.277939 0.000004 0.000000 0.000016 - 6 li -0.315806 -2.399446 0.194402 0.000005 -0.000010 0.000007 - 7 li -3.270685 2.842933 -1.429860 0.000007 -0.000012 0.000026 - 8 h -0.094313 -6.218337 -1.154804 0.000071 -0.000014 -0.000001 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 43 -31.93433316 -1.2D-07 0.00008 0.00001 0.00108 0.00271 188.1 - ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92160 0.00001 - 2 Stretch 1 4 1.92144 0.00000 - 3 Stretch 1 5 2.89212 -0.00000 - 4 Stretch 1 6 2.60443 0.00000 - 5 Stretch 1 7 2.89154 -0.00001 - 6 Stretch 2 6 1.90345 -0.00000 - 7 Stretch 2 7 1.86480 -0.00001 - 8 Stretch 3 8 0.77522 0.00008 - 9 Stretch 4 5 1.86512 -0.00000 - 10 Stretch 4 6 1.90334 0.00001 - 11 Stretch 6 8 2.14649 -0.00001 - 12 Bend 1 2 6 85.82444 -0.00000 - 13 Bend 1 2 7 99.56601 -0.00000 - 14 Bend 1 4 5 99.58714 0.00000 - 15 Bend 1 4 6 85.83187 -0.00000 - 16 Bend 1 5 4 40.92674 0.00000 - 17 Bend 1 6 8 165.80402 0.00000 - 18 Bend 1 6 2 47.38020 0.00000 - 19 Bend 1 6 4 47.37566 -0.00000 - 20 Bend 1 7 2 40.94379 0.00001 - 21 Bend 2 1 4 91.19818 0.00000 - 22 Bend 2 1 5 100.73579 0.00000 - 23 Bend 2 1 6 46.79535 -0.00000 - 24 Bend 2 1 7 39.49021 -0.00000 - 25 Bend 2 6 8 143.76898 -0.00000 - 26 Bend 2 6 4 92.31796 0.00000 - 27 Bend 3 8 6 79.55217 -0.00001 - 28 Bend 4 1 5 39.48611 -0.00000 - 29 Bend 4 1 6 46.79248 0.00000 - 30 Bend 4 1 7 100.71964 -0.00000 - 31 Bend 4 6 8 123.84499 0.00000 - 32 Bend 5 1 6 73.55896 0.00000 - 33 Bend 5 1 7 84.19025 0.00000 - 34 Bend 5 4 6 122.18928 0.00000 - 35 Bend 6 1 7 73.55300 -0.00000 - 36 Bend 6 2 7 122.16322 0.00000 - 37 Torsion 1 2 6 8 166.70041 0.00000 - 38 Torsion 1 2 6 4 -16.61147 -0.00000 - 39 Torsion 1 4 6 8 -165.74347 -0.00000 - 40 Torsion 1 4 6 2 16.61271 0.00000 - 41 Torsion 1 5 4 6 91.10135 -0.00000 - 42 Torsion 1 6 8 3 134.05862 0.00000 - 43 Torsion 1 6 2 7 98.68046 -0.00000 - 44 Torsion 1 6 4 5 -98.71067 0.00000 - 45 Torsion 1 7 2 6 -91.07440 0.00000 - 46 Torsion 2 1 4 5 105.52287 0.00000 - 47 Torsion 2 1 4 6 -16.44118 -0.00000 - 48 Torsion 2 1 5 4 -78.65913 0.00000 - 49 Torsion 2 1 6 8 -146.32939 0.00000 - 50 Torsion 2 1 6 4 157.15703 -0.00000 - 51 Torsion 2 6 8 3 -2.29036 -0.00000 - 52 Torsion 2 6 1 4 -157.15703 0.00000 - 53 Torsion 2 6 1 5 -122.92980 -0.00000 - 54 Torsion 2 6 1 7 -34.24369 0.00000 - 55 Torsion 2 6 4 5 -82.09795 0.00000 - 56 Torsion 2 7 1 4 78.68151 0.00000 - 57 Torsion 2 7 1 5 114.70234 -0.00000 - 58 Torsion 2 7 1 6 40.16380 -0.00000 - 59 Torsion 3 8 6 4 -178.30504 0.00000 - 60 Torsion 4 1 2 6 16.44038 0.00000 - 61 Torsion 4 1 2 7 -105.49569 0.00000 - 62 Torsion 4 1 6 8 56.51357 0.00000 - 63 Torsion 4 5 1 6 -40.14531 -0.00000 - 64 Torsion 4 5 1 7 -114.67748 0.00000 - 65 Torsion 4 6 1 5 34.22723 -0.00000 - 66 Torsion 4 6 1 7 122.91335 0.00000 - 67 Torsion 4 6 2 7 82.06900 -0.00000 - 68 Torsion 5 1 2 6 55.02073 -0.00000 - 69 Torsion 5 1 2 7 -66.91534 -0.00000 - 70 Torsion 5 1 4 6 -121.96405 -0.00000 - 71 Torsion 5 1 6 8 90.74081 -0.00000 - 72 Torsion 5 4 1 6 121.96405 0.00000 - 73 Torsion 5 4 1 7 66.93498 0.00001 - 74 Torsion 5 4 6 8 95.54586 -0.00000 - 75 Torsion 6 1 2 7 -121.93607 -0.00000 - 76 Torsion 6 2 1 7 121.93607 0.00000 - 77 Torsion 6 4 1 7 -55.02907 0.00000 - 78 Torsion 7 1 6 8 179.42692 0.00000 - 79 Torsion 7 2 6 8 -94.61912 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 188.2 - Time prior to 1st pass: 188.2 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343331402 -5.19D+01 1.60D-05 9.54D-08 188.7 - 1.32D-05 1.03D-07 - d= 0,ls=0.0,diis 2 -31.9343332089 -6.87D-08 4.25D-06 2.15D-09 189.2 - 1.86D-06 1.52D-09 - d= 0,ls=0.0,diis 3 -31.9343332090 -6.49D-11 3.44D-06 1.63D-09 189.7 - 6.79D-07 9.26D-10 - - - Total DFT energy = -31.934333208954 - One electron energy = -78.890936340432 - Coulomb energy = 35.356251304198 - Exchange-Corr. energy = -8.392645738227 - Nuclear repulsion energy = 19.992997565507 - - Numeric. integr. density = 15.000000713177 - - Total iterative time = 1.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-1.0D-07 hess= 4.8D-08 energy= -31.934333 mode=accept - new step= 1.00 predicted energy= -31.934333 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 44 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10770790 0.96658067 1.40920542 - 2 h 1.0000 -1.36821587 0.15893196 0.48126526 - 3 h 1.0000 -0.81625934 -3.18230572 -0.62460171 - 4 h 1.0000 1.35182686 -0.21018540 0.53812989 - 5 li 3.0000 2.11079004 0.98525801 -0.67622514 - 6 li 3.0000 -0.16851155 -1.26964457 0.10308362 - 7 li 3.0000 -1.73099393 1.50554602 -0.75627353 - 8 h 1.0000 -0.04877114 -3.29015905 -0.61213451 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9929975655 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1427837067 0.0746482819 0.0416306802 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934333208954 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.203538 1.826573 2.663012 0.000002 0.000004 -0.000008 - 2 h -2.585553 0.300338 0.909459 -0.000013 0.000012 -0.000032 - 3 h -1.542506 -6.013686 -1.180326 -0.000019 0.000006 -0.000004 - 4 h 2.554582 -0.397193 1.016918 0.000007 -0.000002 -0.000007 - 5 li 3.988815 1.861868 -1.277880 0.000006 0.000011 0.000012 - 6 li -0.318441 -2.399280 0.194800 -0.000001 -0.000007 0.000010 - 7 li -3.271104 2.845069 -1.429150 0.000006 -0.000019 0.000032 - 8 h -0.092164 -6.217499 -1.156766 0.000013 -0.000004 -0.000003 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 44 -31.93433321 -5.3D-08 0.00002 0.00000 0.00140 0.00299 191.1 - ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92139 0.00000 - 2 Stretch 1 4 1.92130 -0.00000 - 3 Stretch 1 5 2.89166 -0.00000 - 4 Stretch 1 6 2.60441 0.00000 - 5 Stretch 1 7 2.89147 -0.00001 - 6 Stretch 2 6 1.90346 0.00000 - 7 Stretch 2 7 1.86453 -0.00002 - 8 Stretch 3 8 0.77513 0.00002 - 9 Stretch 4 5 1.86541 0.00000 - 10 Stretch 4 6 1.90346 0.00001 - 11 Stretch 6 8 2.14671 -0.00000 - 12 Bend 1 2 6 85.82981 -0.00000 - 13 Bend 1 2 7 99.57984 -0.00000 - 14 Bend 1 4 5 99.56071 -0.00000 - 15 Bend 1 4 6 85.83223 -0.00000 - 16 Bend 1 5 4 40.93466 -0.00000 - 17 Bend 1 6 8 165.77216 0.00000 - 18 Bend 1 6 2 47.37397 0.00000 - 19 Bend 1 6 4 47.37132 -0.00000 - 20 Bend 1 7 2 40.93740 0.00001 - 21 Bend 2 1 4 91.20303 0.00000 - 22 Bend 2 1 5 100.75000 0.00000 - 23 Bend 2 1 6 46.79622 -0.00000 - 24 Bend 2 1 7 39.48276 -0.00000 - 25 Bend 2 6 8 143.87662 -0.00000 - 26 Bend 2 6 4 92.30804 0.00000 - 27 Bend 3 8 6 79.58172 -0.00000 - 28 Bend 4 1 5 39.50463 0.00000 - 29 Bend 4 1 6 46.79645 0.00000 - 30 Bend 4 1 7 100.74258 0.00000 - 31 Bend 4 6 8 123.74339 0.00000 - 32 Bend 5 1 6 73.58069 0.00000 - 33 Bend 5 1 7 84.21375 0.00000 - 34 Bend 5 4 6 122.20003 0.00000 - 35 Bend 6 1 7 73.56175 -0.00000 - 36 Bend 6 2 7 122.19517 0.00000 - 37 Torsion 1 2 6 8 166.80196 0.00000 - 38 Torsion 1 2 6 4 -16.60945 -0.00000 - 39 Torsion 1 4 6 8 -165.80767 -0.00000 - 40 Torsion 1 4 6 2 16.61018 0.00000 - 41 Torsion 1 5 4 6 91.08699 -0.00000 - 42 Torsion 1 6 8 3 134.32248 0.00000 - 43 Torsion 1 6 2 7 98.70088 -0.00000 - 44 Torsion 1 6 4 5 -98.67990 0.00000 - 45 Torsion 1 7 2 6 -91.09533 0.00000 - 46 Torsion 2 1 4 5 105.53374 0.00000 - 47 Torsion 2 1 4 6 -16.44076 -0.00000 - 48 Torsion 2 1 5 4 -78.65700 -0.00000 - 49 Torsion 2 1 6 8 -146.79443 -0.00000 - 50 Torsion 2 1 6 4 157.15803 -0.00000 - 51 Torsion 2 6 8 3 -2.55842 -0.00000 - 52 Torsion 2 6 1 4 -157.15803 0.00000 - 53 Torsion 2 6 1 5 -122.92430 -0.00000 - 54 Torsion 2 6 1 7 -34.22156 0.00000 - 55 Torsion 2 6 4 5 -82.06972 0.00000 - 56 Torsion 2 7 1 4 78.65691 0.00000 - 57 Torsion 2 7 1 5 114.69913 0.00000 - 58 Torsion 2 7 1 6 40.14468 -0.00000 - 59 Torsion 3 8 6 4 -178.45812 0.00000 - 60 Torsion 4 1 2 6 16.44082 0.00000 - 61 Torsion 4 1 2 7 -105.52874 -0.00000 - 62 Torsion 4 1 6 8 56.04754 0.00000 - 63 Torsion 4 5 1 6 -40.13756 -0.00000 - 64 Torsion 4 5 1 7 -114.67181 0.00000 - 65 Torsion 4 6 1 5 34.23372 -0.00000 - 66 Torsion 4 6 1 7 122.93647 0.00000 - 67 Torsion 4 6 2 7 82.09143 -0.00000 - 68 Torsion 5 1 2 6 55.03884 0.00000 - 69 Torsion 5 1 2 7 -66.93072 0.00000 - 70 Torsion 5 1 4 6 -121.97450 -0.00000 - 71 Torsion 5 1 6 8 90.28127 -0.00000 - 72 Torsion 5 4 1 6 121.97450 0.00000 - 73 Torsion 5 4 1 7 66.95692 0.00001 - 74 Torsion 5 4 6 8 95.51243 0.00000 - 75 Torsion 6 1 2 7 -121.96956 -0.00000 - 76 Torsion 6 2 1 7 121.96956 0.00000 - 77 Torsion 6 4 1 7 -55.01758 0.00000 - 78 Torsion 7 1 6 8 178.98401 0.00000 - 79 Torsion 7 2 6 8 -94.49716 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 191.2 - Time prior to 1st pass: 191.2 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343332198 -5.19D+01 4.62D-06 1.53D-08 191.7 - 2.90D-06 1.53D-08 - d= 0,ls=0.0,diis 2 -31.9343332274 -7.59D-09 3.90D-06 4.48D-10 192.2 - 7.86D-07 2.62D-10 - - - Total DFT energy = -31.934333227380 - One electron energy = -78.890536666396 - Coulomb energy = 35.356038680411 - Exchange-Corr. energy = -8.392653572998 - Nuclear repulsion energy = 19.992818331603 - - Numeric. integr. density = 15.000000717438 - - Total iterative time = 1.0s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-2.6D-08 hess= 7.1D-09 energy= -31.934333 mode=accept - new step= 1.00 predicted energy= -31.934333 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 45 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10770855 0.96662682 1.40920568 - 2 h 1.0000 -1.36818112 0.15921260 0.48127076 - 3 h 1.0000 -0.81609379 -3.18287778 -0.62405348 - 4 h 1.0000 1.35162505 -0.21030179 0.53826243 - 5 li 3.0000 2.11068314 0.98507613 -0.67627466 - 6 li 3.0000 -0.16868874 -1.26960154 0.10312475 - 7 li 3.0000 -1.73094711 1.50589475 -0.75629298 - 8 h 1.0000 -0.04853300 -3.29000728 -0.61279321 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9928183316 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1418894042 0.0756159620 0.0415264635 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934333227380 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.203540 1.826660 2.663013 0.000002 0.000002 -0.000009 - 2 h -2.585487 0.300868 0.909470 -0.000007 0.000014 -0.000028 - 3 h -1.542194 -6.014767 -1.179290 0.000010 -0.000002 -0.000004 - 4 h 2.554201 -0.397413 1.017169 -0.000001 -0.000004 -0.000001 - 5 li 3.988613 1.861524 -1.277974 0.000006 0.000012 0.000009 - 6 li -0.318776 -2.399199 0.194878 0.000003 -0.000005 0.000009 - 7 li -3.271016 2.845728 -1.429186 0.000003 -0.000016 0.000029 - 8 h -0.091714 -6.217212 -1.158011 -0.000017 -0.000001 -0.000004 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 45 -31.93433323 -1.8D-08 0.00002 0.00000 0.00048 0.00124 193.5 - ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92126 0.00000 - 2 Stretch 1 4 1.92121 -0.00000 - 3 Stretch 1 5 2.89162 0.00000 - 4 Stretch 1 6 2.60441 0.00000 - 5 Stretch 1 7 2.89151 -0.00001 - 6 Stretch 2 6 1.90349 0.00000 - 7 Stretch 2 7 1.86460 -0.00002 - 8 Stretch 3 8 0.77508 -0.00001 - 9 Stretch 4 5 1.86553 0.00000 - 10 Stretch 4 6 1.90337 0.00001 - 11 Stretch 6 8 2.14686 0.00000 - 12 Bend 1 2 6 85.83237 -0.00000 - 13 Bend 1 2 7 99.58417 -0.00000 - 14 Bend 1 4 5 99.55806 -0.00000 - 15 Bend 1 4 6 85.83726 -0.00000 - 16 Bend 1 5 4 40.93337 -0.00000 - 17 Bend 1 6 8 165.77719 0.00000 - 18 Bend 1 6 2 47.37003 0.00000 - 19 Bend 1 6 4 47.36873 -0.00000 - 20 Bend 1 7 2 40.93276 0.00000 - 21 Bend 2 1 4 91.20209 0.00000 - 22 Bend 2 1 5 100.74614 0.00000 - 23 Bend 2 1 6 46.79760 -0.00000 - 24 Bend 2 1 7 39.48308 -0.00000 - 25 Bend 2 6 8 143.89409 -0.00000 - 26 Bend 2 6 4 92.30186 -0.00000 - 27 Bend 3 8 6 79.59204 0.00000 - 28 Bend 4 1 5 39.50857 0.00000 - 29 Bend 4 1 6 46.79401 0.00000 - 30 Bend 4 1 7 100.74591 0.00000 - 31 Bend 4 6 8 123.73067 0.00000 - 32 Bend 5 1 6 73.57917 0.00000 - 33 Bend 5 1 7 84.21153 0.00000 - 34 Bend 5 4 6 122.19327 0.00000 - 35 Bend 6 1 7 73.56539 -0.00000 - 36 Bend 6 2 7 122.20010 0.00000 - 37 Torsion 1 2 6 8 166.83796 0.00000 - 38 Torsion 1 2 6 4 -16.60841 -0.00000 - 39 Torsion 1 4 6 8 -165.83246 -0.00000 - 40 Torsion 1 4 6 2 16.60876 0.00000 - 41 Torsion 1 5 4 6 91.09011 -0.00000 - 42 Torsion 1 6 8 3 134.31678 0.00000 - 43 Torsion 1 6 2 7 98.70771 -0.00000 - 44 Torsion 1 6 4 5 -98.67976 0.00000 - 45 Torsion 1 7 2 6 -91.10202 0.00000 - 46 Torsion 2 1 4 5 105.52749 0.00000 - 47 Torsion 2 1 4 6 -16.44088 -0.00000 - 48 Torsion 2 1 5 4 -78.66212 -0.00000 - 49 Torsion 2 1 6 8 -146.89755 -0.00000 - 50 Torsion 2 1 6 4 157.15839 -0.00000 - 51 Torsion 2 6 8 3 -2.69264 -0.00000 - 52 Torsion 2 6 1 4 -157.15839 0.00000 - 53 Torsion 2 6 1 5 -122.91851 0.00000 - 54 Torsion 2 6 1 7 -34.21877 0.00000 - 55 Torsion 2 6 4 5 -82.07100 0.00000 - 56 Torsion 2 7 1 4 78.65126 -0.00000 - 57 Torsion 2 7 1 5 114.69538 0.00000 - 58 Torsion 2 7 1 6 40.14199 -0.00000 - 59 Torsion 3 8 6 4 -178.55090 0.00000 - 60 Torsion 4 1 2 6 16.43988 0.00000 - 61 Torsion 4 1 2 7 -105.53517 -0.00000 - 62 Torsion 4 1 6 8 55.94406 0.00000 - 63 Torsion 4 5 1 6 -40.13924 0.00000 - 64 Torsion 4 5 1 7 -114.67793 0.00000 - 65 Torsion 4 6 1 5 34.23989 -0.00000 - 66 Torsion 4 6 1 7 122.93962 0.00000 - 67 Torsion 4 6 2 7 82.09930 -0.00000 - 68 Torsion 5 1 2 6 55.04252 0.00000 - 69 Torsion 5 1 2 7 -66.93253 0.00000 - 70 Torsion 5 1 4 6 -121.96836 -0.00000 - 71 Torsion 5 1 6 8 90.18395 0.00000 - 72 Torsion 5 4 1 6 121.96836 0.00000 - 73 Torsion 5 4 1 7 66.95127 0.00001 - 74 Torsion 5 4 6 8 95.48777 0.00000 - 75 Torsion 6 1 2 7 -121.97505 -0.00000 - 76 Torsion 6 2 1 7 121.97505 0.00000 - 77 Torsion 6 4 1 7 -55.01709 0.00000 - 78 Torsion 7 1 6 8 178.88368 0.00000 - 79 Torsion 7 2 6 8 -94.45433 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 193.6 - Time prior to 1st pass: 193.6 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343332314 -5.19D+01 7.80D-06 2.22D-08 194.1 - 4.94D-06 2.24D-08 - d= 0,ls=0.0,diis 2 -31.9343332415 -1.01D-08 8.93D-06 3.06D-09 194.6 - 1.73D-06 1.86D-09 - d= 0,ls=0.0,diis 3 -31.9343332392 2.36D-09 5.23D-06 4.28D-09 195.1 - 9.21D-07 2.45D-09 - - - Total DFT energy = -31.934333239187 - One electron energy = -78.890552277560 - Coulomb energy = 35.356125190247 - Exchange-Corr. energy = -8.392676654475 - Nuclear repulsion energy = 19.992770502601 - - Numeric. integr. density = 15.000000714268 - - Total iterative time = 1.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-3.2D-08 hess= 2.0D-08 energy= -31.934333 mode=accept - new step= 1.00 predicted energy= -31.934333 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 46 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10772711 0.96672969 1.40914646 - 2 h 1.0000 -1.36826156 0.15956258 0.48137220 - 3 h 1.0000 -0.81564539 -3.18348899 -0.62350813 - 4 h 1.0000 1.35124686 -0.21059445 0.53831807 - 5 li 3.0000 2.11054254 0.98453517 -0.67638713 - 6 li 3.0000 -0.16915659 -1.26953222 0.10320235 - 7 li 3.0000 -1.73089601 1.50652099 -0.75624055 - 8 h 1.0000 -0.04798399 -3.28971084 -0.61345398 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9927705026 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1398530714 0.0765890288 0.0413690260 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934333239187 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.203575 1.826854 2.662901 0.000001 0.000006 -0.000014 - 2 h -2.585639 0.301530 0.909662 0.000001 0.000006 -0.000021 - 3 h -1.541346 -6.015922 -1.178260 0.000034 -0.000008 -0.000004 - 4 h 2.553486 -0.397966 1.017274 -0.000009 -0.000009 0.000002 - 5 li 3.988347 1.860502 -1.278186 0.000005 0.000014 0.000008 - 6 li -0.319660 -2.399068 0.195024 0.000006 -0.000004 0.000009 - 7 li -3.270919 2.846912 -1.429087 0.000003 -0.000008 0.000026 - 8 h -0.090677 -6.216652 -1.159260 -0.000041 0.000002 -0.000005 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 46 -31.93433324 -1.2D-08 0.00003 0.00000 0.00067 0.00125 196.5 - ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92115 0.00000 - 2 Stretch 1 4 1.92114 -0.00000 - 3 Stretch 1 5 2.89155 -0.00000 - 4 Stretch 1 6 2.60442 0.00000 - 5 Stretch 1 7 2.89151 -0.00001 - 6 Stretch 2 6 1.90346 0.00000 - 7 Stretch 2 7 1.86480 -0.00001 - 8 Stretch 3 8 0.77504 -0.00003 - 9 Stretch 4 5 1.86558 0.00000 - 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40 Torsion 1 4 6 2 16.60400 0.00000 - 41 Torsion 1 5 4 6 91.09483 0.00000 - 42 Torsion 1 6 8 3 134.38708 0.00000 - 43 Torsion 1 6 2 7 98.70596 -0.00000 - 44 Torsion 1 6 4 5 -98.68015 0.00000 - 45 Torsion 1 7 2 6 -91.10552 -0.00000 - 46 Torsion 2 1 4 5 105.52800 0.00000 - 47 Torsion 2 1 4 6 -16.43686 -0.00000 - 48 Torsion 2 1 5 4 -78.65989 0.00000 - 49 Torsion 2 1 6 8 -147.07883 -0.00000 - 50 Torsion 2 1 6 4 157.16375 -0.00000 - 51 Torsion 2 6 8 3 -2.83512 -0.00000 - 52 Torsion 2 6 1 4 -157.16375 0.00000 - 53 Torsion 2 6 1 5 -122.91950 0.00000 - 54 Torsion 2 6 1 7 -34.22016 0.00000 - 55 Torsion 2 6 4 5 -82.07615 0.00000 - 56 Torsion 2 7 1 4 78.64186 -0.00000 - 57 Torsion 2 7 1 5 114.68732 0.00000 - 58 Torsion 2 7 1 6 40.13702 -0.00000 - 59 Torsion 3 8 6 4 -178.64459 0.00000 - 60 Torsion 4 1 2 6 16.43496 0.00000 - 61 Torsion 4 1 2 7 -105.54541 -0.00000 - 62 Torsion 4 1 6 8 55.75742 0.00000 - 63 Torsion 4 5 1 6 -40.13848 0.00000 - 64 Torsion 4 5 1 7 -114.68330 0.00000 - 65 Torsion 4 6 1 5 34.24425 0.00000 - 66 Torsion 4 6 1 7 122.94359 0.00000 - 67 Torsion 4 6 2 7 82.10193 -0.00000 - 68 Torsion 5 1 2 6 55.03992 0.00000 - 69 Torsion 5 1 2 7 -66.94046 0.00000 - 70 Torsion 5 1 4 6 -121.96486 -0.00000 - 71 Torsion 5 1 6 8 90.00166 0.00000 - 72 Torsion 5 4 1 6 121.96486 0.00000 - 73 Torsion 5 4 1 7 66.94767 0.00000 - 74 Torsion 5 4 6 8 95.45620 0.00000 - 75 Torsion 6 1 2 7 -121.98038 -0.00000 - 76 Torsion 6 2 1 7 121.98038 0.00000 - 77 Torsion 6 4 1 7 -55.01719 0.00000 - 78 Torsion 7 1 6 8 178.70101 0.00000 - 79 Torsion 7 2 6 8 -94.40966 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 196.5 - Time prior to 1st pass: 196.5 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343332618 -5.19D+01 1.72D-05 1.98D-08 197.1 - 5.16D-06 2.11D-08 - d= 0,ls=0.0,diis 2 -31.9343332746 -1.28D-08 9.36D-06 6.07D-09 197.6 - 1.94D-06 3.44D-09 - d= 0,ls=0.0,diis 3 -31.9343332762 -1.61D-09 5.68D-06 4.09D-09 198.1 - 9.97D-07 2.42D-09 - - - Total DFT energy = -31.934333276232 - One electron energy = -78.891525408117 - Coulomb energy = 35.356580240895 - Exchange-Corr. energy = -8.392690422936 - Nuclear repulsion energy = 19.993302313926 - - Numeric. integr. density = 15.000000740761 - - Total iterative time = 1.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-5.9D-08 hess= 2.2D-08 energy= -31.934333 mode=accept - new step= 1.00 predicted energy= -31.934333 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 47 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10770933 0.96665348 1.40943409 - 2 h 1.0000 -1.36816726 0.15985816 0.48169045 - 3 h 1.0000 -0.81535658 -3.18376353 -0.62321791 - 4 h 1.0000 1.35103989 -0.21069301 0.53870539 - 5 li 3.0000 2.10992314 0.98394757 -0.67677063 - 6 li 3.0000 -0.16926954 -1.26935914 0.10325037 - 7 li 3.0000 -1.73064481 1.50676417 -0.75661965 - 8 h 1.0000 -0.04766120 -3.28938578 -0.61402282 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9933023139 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1379674101 0.0756534277 0.0397553941 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934333276232 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.203541 1.826710 2.663444 0.000001 0.000003 -0.000018 - 2 h -2.585461 0.302088 0.910263 0.000012 -0.000002 -0.000008 - 3 h -1.540801 -6.016441 -1.177711 0.000071 -0.000016 -0.000005 - 4 h 2.553095 -0.398152 1.018006 -0.000017 -0.000011 0.000007 - 5 li 3.987177 1.859391 -1.278911 0.000001 0.000012 0.000008 - 6 li -0.319873 -2.398741 0.195115 0.000012 0.000002 0.000007 - 7 li -3.270444 2.847371 -1.429804 -0.000003 0.000005 0.000014 - 8 h -0.090067 -6.216038 -1.160335 -0.000078 0.000007 -0.000006 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 47 -31.93433328 -3.7D-08 0.00007 0.00001 0.00060 0.00117 199.4 - ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92090 -0.00000 - 2 Stretch 1 4 1.92099 -0.00000 - 3 Stretch 1 5 2.89161 -0.00000 - 4 Stretch 1 6 2.60434 -0.00000 - 5 Stretch 1 7 2.89189 -0.00000 - 6 Stretch 2 6 1.90348 0.00000 - 7 Stretch 2 7 1.86520 -0.00000 - 8 Stretch 3 8 0.77498 -0.00007 - 9 Stretch 4 5 1.86560 0.00000 - 10 Stretch 4 6 1.90309 -0.00000 - 11 Stretch 6 8 2.14704 0.00001 - 12 Bend 1 2 6 85.83996 0.00000 - 13 Bend 1 2 7 99.59387 -0.00000 - 14 Bend 1 4 5 99.56309 -0.00000 - 15 Bend 1 4 6 85.84835 0.00000 - 16 Bend 1 5 4 40.92713 -0.00000 - 17 Bend 1 6 8 165.76842 0.00000 - 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47 Torsion 2 1 4 6 -16.43136 0.00000 - 48 Torsion 2 1 5 4 -78.68909 0.00000 - 49 Torsion 2 1 6 8 -147.14847 0.00000 - 50 Torsion 2 1 6 4 157.17269 0.00000 - 51 Torsion 2 6 8 3 -2.92302 -0.00000 - 52 Torsion 2 6 1 4 -157.17269 -0.00000 - 53 Torsion 2 6 1 5 -122.90839 0.00000 - 54 Torsion 2 6 1 7 -34.23214 0.00000 - 55 Torsion 2 6 4 5 -82.09568 0.00000 - 56 Torsion 2 7 1 4 78.65568 -0.00000 - 57 Torsion 2 7 1 5 114.68960 0.00000 - 58 Torsion 2 7 1 6 40.15220 -0.00000 - 59 Torsion 3 8 6 4 -178.72086 -0.00000 - 60 Torsion 4 1 2 6 16.42805 -0.00000 - 61 Torsion 4 1 2 7 -105.53015 -0.00000 - 62 Torsion 4 1 6 8 55.67885 -0.00000 - 63 Torsion 4 5 1 6 -40.16305 0.00000 - 64 Torsion 4 5 1 7 -114.71044 -0.00000 - 65 Torsion 4 6 1 5 34.26430 0.00000 - 66 Torsion 4 6 1 7 122.94055 0.00000 - 67 Torsion 4 6 2 7 82.12660 0.00000 - 68 Torsion 5 1 2 6 55.03614 0.00000 - 69 Torsion 5 1 2 7 -66.92206 -0.00000 - 70 Torsion 5 1 4 6 -121.92397 -0.00000 - 71 Torsion 5 1 6 8 89.94314 0.00000 - 72 Torsion 5 4 1 6 121.92397 0.00000 - 73 Torsion 5 4 1 7 66.90831 0.00000 - 74 Torsion 5 4 6 8 95.43095 0.00000 - 75 Torsion 6 1 2 7 -121.95820 -0.00000 - 76 Torsion 6 2 1 7 121.95820 0.00000 - 77 Torsion 6 4 1 7 -55.01566 -0.00000 - 78 Torsion 7 1 6 8 178.61940 0.00000 - 79 Torsion 7 2 6 8 -94.37480 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 199.4 - Time prior to 1st pass: 199.4 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343333027 -5.19D+01 1.78D-05 2.01D-08 200.0 - 6.86D-06 2.11D-08 - d= 0,ls=0.0,diis 2 -31.9343333189 -1.62D-08 8.89D-06 5.96D-09 200.5 - 1.91D-06 3.22D-09 - d= 0,ls=0.0,diis 3 -31.9343333208 -1.92D-09 5.41D-06 3.71D-09 200.9 - 1.00D-06 2.24D-09 - - - Total DFT energy = -31.934333320784 - One electron energy = -78.892978117687 - Coulomb energy = 35.357268195499 - Exchange-Corr. energy = -8.392693476484 - Nuclear repulsion energy = 19.994070077888 - - Numeric. integr. density = 15.000000782153 - - Total iterative time = 1.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-5.8D-08 hess= 1.3D-08 energy= -31.934333 mode=accept - new step= 1.00 predicted energy= -31.934333 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 48 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10778979 0.96654588 1.40967296 - 2 h 1.0000 -1.36823898 0.16024776 0.48218625 - 3 h 1.0000 -0.81484521 -3.18360799 -0.62371521 - 4 h 1.0000 1.35087432 -0.21093459 0.53893714 - 5 li 3.0000 2.10932337 0.98311358 -0.67722517 - 6 li 3.0000 -0.16970857 -1.26916218 0.10326744 - 7 li 3.0000 -1.73049155 1.50692079 -0.75690723 - 8 h 1.0000 -0.04713021 -3.28910132 -0.61376688 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9940700779 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1349246650 0.0734310704 0.0379179070 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934333320784 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.203693 1.826507 2.663896 0.000002 0.000000 -0.000021 - 2 h -2.585597 0.302824 0.911200 0.000019 -0.000006 0.000004 - 3 h -1.539834 -6.016147 -1.178651 0.000064 -0.000014 -0.000004 - 4 h 2.552782 -0.398609 1.018444 -0.000014 -0.000009 0.000008 - 5 li 3.986043 1.857815 -1.279770 -0.000006 0.000007 0.000012 - 6 li -0.320703 -2.398369 0.195147 0.000013 0.000002 0.000003 - 7 li -3.270155 2.847667 -1.430347 -0.000008 0.000013 0.000004 - 8 h -0.089063 -6.215500 -1.159851 -0.000070 0.000007 -0.000006 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 48 -31.93433332 -4.5D-08 0.00007 0.00001 0.00069 0.00158 202.3 - ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92068 -0.00001 - 2 Stretch 1 4 1.92091 -0.00001 - 3 Stretch 1 5 2.89164 -0.00001 - 4 Stretch 1 6 2.60424 -0.00000 - 5 Stretch 1 7 2.89229 -0.00000 - 6 Stretch 2 6 1.90349 0.00000 - 7 Stretch 2 7 1.86550 0.00001 - 8 Stretch 3 8 0.77499 -0.00007 - 9 Stretch 4 5 1.86549 0.00000 - 10 Stretch 4 6 1.90311 -0.00000 - 11 Stretch 6 8 2.14693 0.00001 - 12 Bend 1 2 6 85.84188 0.00000 - 13 Bend 1 2 7 99.60940 -0.00000 - 14 Bend 1 4 5 99.57079 -0.00000 - 15 Bend 1 4 6 85.84588 0.00000 - 16 Bend 1 5 4 40.92366 0.00000 - 17 Bend 1 6 8 165.73392 0.00000 - 18 Bend 1 6 2 47.35603 -0.00000 - 19 Bend 1 6 4 47.36386 -0.00000 - 20 Bend 1 7 2 40.90073 -0.00000 - 21 Bend 2 1 4 91.20879 -0.00000 - 22 Bend 2 1 5 100.70981 0.00000 - 23 Bend 2 1 6 46.80209 0.00000 - 24 Bend 2 1 7 39.48987 0.00000 - 25 Bend 2 6 8 143.99416 0.00000 - 26 Bend 2 6 4 92.28989 -0.00000 - 27 Bend 3 8 6 79.61037 0.00001 - 28 Bend 4 1 5 39.50555 0.00000 - 29 Bend 4 1 6 46.79026 -0.00000 - 30 Bend 4 1 7 100.73535 0.00000 - 31 Bend 4 6 8 123.64179 0.00000 - 32 Bend 5 1 6 73.53898 0.00000 - 33 Bend 5 1 7 84.15990 0.00000 - 34 Bend 5 4 6 122.10815 0.00000 - 35 Bend 6 1 7 73.55425 0.00000 - 36 Bend 6 2 7 122.15000 0.00000 - 37 Torsion 1 2 6 8 166.88396 0.00000 - 38 Torsion 1 2 6 4 -16.58633 0.00000 - 39 Torsion 1 4 6 8 -165.86555 -0.00000 - 40 Torsion 1 4 6 2 16.58418 -0.00000 - 41 Torsion 1 5 4 6 91.09309 0.00000 - 42 Torsion 1 6 8 3 134.50875 -0.00000 - 43 Torsion 1 6 2 7 98.74233 -0.00000 - 44 Torsion 1 6 4 5 -98.69827 0.00000 - 45 Torsion 1 7 2 6 -91.12027 -0.00000 - 46 Torsion 2 1 4 5 105.46181 0.00000 - 47 Torsion 2 1 4 6 -16.42178 0.00000 - 48 Torsion 2 1 5 4 -78.71804 0.00000 - 49 Torsion 2 1 6 8 -147.22469 0.00000 - 50 Torsion 2 1 6 4 157.18748 0.00000 - 51 Torsion 2 6 8 3 -2.85306 -0.00000 - 52 Torsion 2 6 1 4 -157.18748 -0.00000 - 53 Torsion 2 6 1 5 -122.90603 0.00000 - 54 Torsion 2 6 1 7 -34.24735 -0.00000 - 55 Torsion 2 6 4 5 -82.11408 0.00000 - 56 Torsion 2 7 1 4 78.67865 -0.00000 - 57 Torsion 2 7 1 5 114.70013 -0.00000 - 58 Torsion 2 7 1 6 40.17403 -0.00000 - 59 Torsion 3 8 6 4 -178.68684 -0.00000 - 60 Torsion 4 1 2 6 16.41851 -0.00000 - 61 Torsion 4 1 2 7 -105.50767 -0.00000 - 62 Torsion 4 1 6 8 55.58783 -0.00000 - 63 Torsion 4 5 1 6 -40.19085 0.00000 - 64 Torsion 4 5 1 7 -114.73325 -0.00000 - 65 Torsion 4 6 1 5 34.28145 0.00000 - 66 Torsion 4 6 1 7 122.94013 0.00000 - 67 Torsion 4 6 2 7 82.15600 0.00000 - 68 Torsion 5 1 2 6 55.02726 0.00000 - 69 Torsion 5 1 2 7 -66.89892 -0.00000 - 70 Torsion 5 1 4 6 -121.88359 -0.00000 - 71 Torsion 5 1 6 8 89.86928 0.00000 - 72 Torsion 5 4 1 6 121.88359 0.00000 - 73 Torsion 5 4 1 7 66.87453 -0.00000 - 74 Torsion 5 4 6 8 95.43618 0.00000 - 75 Torsion 6 1 2 7 -121.92618 -0.00000 - 76 Torsion 6 2 1 7 121.92618 0.00000 - 77 Torsion 6 4 1 7 -55.00906 -0.00000 - 78 Torsion 7 1 6 8 178.52796 0.00000 - 79 Torsion 7 2 6 8 -94.37372 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 202.4 - Time prior to 1st pass: 202.4 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343332994 -5.19D+01 2.74D-05 9.43D-08 202.9 - 1.17D-05 9.66D-08 - d= 0,ls=0.0,diis 2 -31.9343333596 -6.02D-08 1.47D-05 1.22D-08 203.4 - 3.15D-06 6.39D-09 - d= 0,ls=0.0,diis 3 -31.9343333543 5.28D-09 9.55D-06 1.34D-08 203.9 - 1.81D-06 7.88D-09 - - - Total DFT energy = -31.934333354312 - One electron energy = -78.895337909114 - Coulomb energy = 35.358370289108 - Exchange-Corr. energy = -8.392686830758 - Nuclear repulsion energy = 19.995321096452 - - Numeric. integr. density = 15.000000839110 - - Total iterative time = 1.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-7.8D-08 hess= 4.4D-08 energy= -31.934333 mode=accept - new step= 1.00 predicted energy= -31.934333 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 49 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10798251 0.96635182 1.40999495 - 2 h 1.0000 -1.36848977 0.16073219 0.48299200 - 3 h 1.0000 -0.81404721 -3.18287493 -0.62525495 - 4 h 1.0000 1.35075597 -0.21130185 0.53905566 - 5 li 3.0000 2.10857857 0.98192538 -0.67788738 - 6 li 3.0000 -0.17050709 -1.26886168 0.10323692 - 7 li 3.0000 -1.73032836 1.50691598 -0.75721209 - 8 h 1.0000 -0.04637166 -3.28886499 -0.61247583 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9953210965 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1304368846 0.0693244407 0.0353645259 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934333354312 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204057 1.826140 2.664504 0.000002 -0.000001 -0.000023 - 2 h -2.586071 0.303740 0.912723 0.000020 -0.000010 0.000018 - 3 h -1.538326 -6.014761 -1.181561 0.000016 -0.000004 -0.000004 - 4 h 2.552559 -0.399303 1.018667 0.000002 -0.000003 0.000006 - 5 li 3.984636 1.855570 -1.281021 -0.000015 -0.000001 0.000022 - 6 li -0.322212 -2.397801 0.195089 0.000006 -0.000000 -0.000006 - 7 li -3.269846 2.847658 -1.430923 -0.000012 0.000018 -0.000007 - 8 h -0.087630 -6.215054 -1.157411 -0.000020 0.000002 -0.000005 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 49 -31.93433335 -3.4D-08 0.00002 0.00000 0.00124 0.00291 205.2 - ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92050 -0.00001 - 2 Stretch 1 4 1.92091 -0.00000 - 3 Stretch 1 5 2.89169 -0.00001 - 4 Stretch 1 6 2.60410 -0.00000 - 5 Stretch 1 7 2.89282 0.00000 - 6 Stretch 2 6 1.90345 0.00000 - 7 Stretch 2 7 1.86581 0.00001 - 8 Stretch 3 8 0.77506 -0.00002 - 9 Stretch 4 5 1.86522 -0.00001 - 10 Stretch 4 6 1.90332 -0.00000 - 11 Stretch 6 8 2.14664 0.00000 - 12 Bend 1 2 6 85.84216 0.00000 - 13 Bend 1 2 7 99.62959 -0.00000 - 14 Bend 1 4 5 99.58312 -0.00000 - 15 Bend 1 4 6 85.83443 0.00000 - 16 Bend 1 5 4 40.92082 0.00000 - 17 Bend 1 6 8 165.65698 0.00000 - 18 Bend 1 6 2 47.35369 -0.00000 - 19 Bend 1 6 4 47.36625 -0.00000 - 20 Bend 1 7 2 40.88421 -0.00000 - 21 Bend 2 1 4 91.22420 0.00000 - 22 Bend 2 1 5 100.69788 0.00000 - 23 Bend 2 1 6 46.80415 0.00000 - 24 Bend 2 1 7 39.48620 0.00000 - 25 Bend 2 6 8 144.06285 0.00000 - 26 Bend 2 6 4 92.29477 -0.00000 - 27 Bend 3 8 6 79.60332 0.00000 - 28 Bend 4 1 5 39.49606 0.00000 - 29 Bend 4 1 6 46.79932 -0.00000 - 30 Bend 4 1 7 100.72075 0.00000 - 31 Bend 4 6 8 123.57207 0.00000 - 32 Bend 5 1 6 73.51832 0.00000 - 33 Bend 5 1 7 84.12960 0.00000 - 34 Bend 5 4 6 122.05948 0.00000 - 35 Bend 6 1 7 73.53056 0.00000 - 36 Bend 6 2 7 122.09527 0.00000 - 37 Torsion 1 2 6 8 166.81261 0.00000 - 38 Torsion 1 2 6 4 -16.57076 0.00000 - 39 Torsion 1 4 6 8 -165.81522 -0.00000 - 40 Torsion 1 4 6 2 16.56732 -0.00000 - 41 Torsion 1 5 4 6 91.07840 0.00000 - 42 Torsion 1 6 8 3 134.78835 -0.00000 - 43 Torsion 1 6 2 7 98.76508 0.00000 - 44 Torsion 1 6 4 5 -98.70460 0.00000 - 45 Torsion 1 7 2 6 -91.12339 -0.00000 - 46 Torsion 2 1 4 5 105.42637 0.00000 - 47 Torsion 2 1 4 6 -16.40634 0.00000 - 48 Torsion 2 1 5 4 -78.75424 0.00000 - 49 Torsion 2 1 6 8 -147.28327 0.00000 - 50 Torsion 2 1 6 4 157.21047 0.00000 - 51 Torsion 2 6 8 3 -2.57217 0.00000 - 52 Torsion 2 6 1 4 -157.21047 -0.00000 - 53 Torsion 2 6 1 5 -122.91114 -0.00000 - 54 Torsion 2 6 1 7 -34.27244 -0.00000 - 55 Torsion 2 6 4 5 -82.13728 0.00000 - 56 Torsion 2 7 1 4 78.72081 -0.00000 - 57 Torsion 2 7 1 5 114.72410 -0.00000 - 58 Torsion 2 7 1 6 40.21054 -0.00000 - 59 Torsion 3 8 6 4 -178.51364 -0.00000 - 60 Torsion 4 1 2 6 16.40500 -0.00000 - 61 Torsion 4 1 2 7 -105.46611 -0.00000 - 62 Torsion 4 1 6 8 55.50627 -0.00000 - 63 Torsion 4 5 1 6 -40.22994 0.00000 - 64 Torsion 4 5 1 7 -114.75657 -0.00000 - 65 Torsion 4 6 1 5 34.29933 0.00000 - 66 Torsion 4 6 1 7 122.93803 -0.00000 - 67 Torsion 4 6 2 7 82.19431 0.00000 - 68 Torsion 5 1 2 6 55.01059 -0.00000 - 69 Torsion 5 1 2 7 -66.86052 -0.00000 - 70 Torsion 5 1 4 6 -121.83271 -0.00000 - 71 Torsion 5 1 6 8 89.80560 -0.00000 - 72 Torsion 5 4 1 6 121.83271 0.00000 - 73 Torsion 5 4 1 7 66.83565 -0.00000 - 74 Torsion 5 4 6 8 95.48018 0.00000 - 75 Torsion 6 1 2 7 -121.87111 -0.00000 - 76 Torsion 6 2 1 7 121.87111 0.00000 - 77 Torsion 6 4 1 7 -54.99706 -0.00000 - 78 Torsion 7 1 6 8 178.44430 -0.00000 - 79 Torsion 7 2 6 8 -94.42231 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 205.3 - Time prior to 1st pass: 205.3 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343333783 -5.19D+01 7.93D-06 1.56D-08 205.9 - 4.30D-06 1.60D-08 - d= 0,ls=0.0,diis 2 -31.9343333881 -9.80D-09 2.33D-06 7.82D-10 206.4 - 7.90D-07 4.73D-10 - - - Total DFT energy = -31.934333388127 - One electron energy = -78.896474559385 - Coulomb energy = 35.358991914988 - Exchange-Corr. energy = -8.392700340721 - Nuclear repulsion energy = 19.995849596992 - - Numeric. integr. density = 15.000000855409 - - Total iterative time = 1.1s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-1.8D-08 hess=-1.6D-08 energy= -31.934333 mode=accept - new step= 1.00 predicted energy= -31.934333 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 50 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10805898 0.96621760 1.41013050 - 2 h 1.0000 -1.36862756 0.16081297 0.48319387 - 3 h 1.0000 -0.81381009 -3.18246033 -0.62585449 - 4 h 1.0000 1.35076604 -0.21141538 0.53901072 - 5 li 3.0000 2.10838089 0.98162754 -0.67809826 - 6 li 3.0000 -0.17078312 -1.26877590 0.10320247 - 7 li 3.0000 -1.73024030 1.50680696 -0.75727953 - 8 h 1.0000 -0.04617188 -3.28879154 -0.61185600 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9958495970 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1292683634 0.0676036708 0.0346947255 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934333388127 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204202 1.825887 2.664760 0.000003 -0.000007 -0.000024 - 2 h -2.586331 0.303892 0.913104 0.000017 -0.000010 0.000018 - 3 h -1.537878 -6.013978 -1.182693 0.000005 0.000001 -0.000003 - 4 h 2.552578 -0.399517 1.018583 0.000010 -0.000000 0.000002 - 5 li 3.984262 1.855007 -1.281420 -0.000018 -0.000005 0.000024 - 6 li -0.322733 -2.397639 0.195024 0.000002 0.000004 -0.000005 - 7 li -3.269680 2.847452 -1.431051 -0.000011 0.000015 -0.000008 - 8 h -0.087252 -6.214915 -1.156240 -0.000007 0.000002 -0.000003 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 50 -31.93433339 -3.4D-08 0.00001 0.00000 0.00046 0.00117 207.8 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92054 -0.00000 - 2 Stretch 1 4 1.92093 -0.00000 - 3 Stretch 1 5 2.89175 -0.00001 - 4 Stretch 1 6 2.60404 -0.00000 - 5 Stretch 1 7 2.89297 0.00001 - 6 Stretch 2 6 1.90340 -0.00000 - 7 Stretch 2 7 1.86581 0.00001 - 8 Stretch 3 8 0.77509 -0.00000 - 9 Stretch 4 5 1.86512 -0.00001 - 10 Stretch 4 6 1.90343 -0.00000 - 11 Stretch 6 8 2.14646 -0.00000 - 12 Bend 1 2 6 85.83948 0.00000 - 13 Bend 1 2 7 99.63512 0.00000 - 14 Bend 1 4 5 99.58830 -0.00000 - 15 Bend 1 4 6 85.82781 -0.00000 - 16 Bend 1 5 4 40.91971 0.00000 - 17 Bend 1 6 8 165.62645 0.00000 - 18 Bend 1 6 2 47.35643 -0.00000 - 19 Bend 1 6 4 47.36815 -0.00000 - 20 Bend 1 7 2 40.88193 -0.00000 - 21 Bend 2 1 4 91.22925 0.00000 - 22 Bend 2 1 5 100.69433 0.00000 - 23 Bend 2 1 6 46.80409 0.00000 - 24 Bend 2 1 7 39.48295 0.00000 - 25 Bend 2 6 8 144.08274 -0.00000 - 26 Bend 2 6 4 92.29980 -0.00000 - 27 Bend 3 8 6 79.59629 -0.00000 - 28 Bend 4 1 5 39.49199 -0.00000 - 29 Bend 4 1 6 46.80405 0.00000 - 30 Bend 4 1 7 100.71284 0.00000 - 31 Bend 4 6 8 123.54867 0.00000 - 32 Bend 5 1 6 73.51389 0.00000 - 33 Bend 5 1 7 84.11891 0.00000 - 34 Bend 5 4 6 122.04785 0.00000 - 35 Bend 6 1 7 73.52037 0.00000 - 36 Bend 6 2 7 122.07720 0.00000 - 37 Torsion 1 2 6 8 166.77842 0.00000 - 38 Torsion 1 2 6 4 -16.56934 0.00000 - 39 Torsion 1 4 6 8 -165.78957 -0.00000 - 40 Torsion 1 4 6 2 16.56613 -0.00000 - 41 Torsion 1 5 4 6 91.07165 -0.00000 - 42 Torsion 1 6 8 3 134.88515 -0.00000 - 43 Torsion 1 6 2 7 98.76952 0.00000 - 44 Torsion 1 6 4 5 -98.70633 0.00000 - 45 Torsion 1 7 2 6 -91.12039 -0.00000 - 46 Torsion 2 1 4 5 105.41561 0.00000 - 47 Torsion 2 1 4 6 -16.40437 0.00000 - 48 Torsion 2 1 5 4 -78.76525 0.00000 - 49 Torsion 2 1 6 8 -147.28389 0.00000 - 50 Torsion 2 1 6 4 157.21329 0.00000 - 51 Torsion 2 6 8 3 -2.44865 0.00000 - 52 Torsion 2 6 1 4 -157.21329 -0.00000 - 53 Torsion 2 6 1 5 -122.91106 -0.00000 - 54 Torsion 2 6 1 7 -34.27969 -0.00000 - 55 Torsion 2 6 4 5 -82.14020 0.00000 - 56 Torsion 2 7 1 4 78.73773 0.00000 - 57 Torsion 2 7 1 5 114.73500 -0.00000 - 58 Torsion 2 7 1 6 40.22283 -0.00000 - 59 Torsion 3 8 6 4 -178.43397 -0.00000 - 60 Torsion 4 1 2 6 16.40436 -0.00000 - 61 Torsion 4 1 2 7 -105.44811 -0.00000 - 62 Torsion 4 1 6 8 55.50282 0.00000 - 63 Torsion 4 5 1 6 -40.24149 -0.00000 - 64 Torsion 4 5 1 7 -114.76057 -0.00000 - 65 Torsion 4 6 1 5 34.30224 -0.00000 - 66 Torsion 4 6 1 7 122.93360 -0.00000 - 67 Torsion 4 6 2 7 82.20018 0.00000 - 68 Torsion 5 1 2 6 55.00783 -0.00000 - 69 Torsion 5 1 2 7 -66.84464 -0.00000 - 70 Torsion 5 1 4 6 -121.81999 -0.00000 - 71 Torsion 5 1 6 8 89.80506 -0.00000 - 72 Torsion 5 4 1 6 121.81999 0.00000 - 73 Torsion 5 4 1 7 66.82527 -0.00000 - 74 Torsion 5 4 6 8 95.50410 0.00000 - 75 Torsion 6 1 2 7 -121.85247 -0.00000 - 76 Torsion 6 2 1 7 121.85247 0.00000 - 77 Torsion 6 4 1 7 -54.99472 -0.00000 - 78 Torsion 7 1 6 8 178.43642 -0.00000 - 79 Torsion 7 2 6 8 -94.45207 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 207.9 - Time prior to 1st pass: 207.9 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343333907 -5.19D+01 8.32D-06 1.96D-08 208.4 - 4.32D-06 1.95D-08 - d= 0,ls=0.0,diis 2 -31.9343334013 -1.06D-08 3.79D-06 1.26D-09 208.9 - 1.05D-06 7.27D-10 - d= 0,ls=0.0,diis 3 -31.9343334009 4.22D-10 2.44D-06 1.43D-09 209.4 - 5.33D-07 7.77D-10 - - - Total DFT energy = -31.934333400855 - One electron energy = -78.896270386957 - Coulomb energy = 35.358770110721 - Exchange-Corr. energy = -8.392664167960 - Nuclear repulsion energy = 19.995831043341 - - Numeric. integr. density = 15.000000840078 - - Total iterative time = 1.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-2.0D-08 hess= 7.0D-09 energy= -31.934333 mode=accept - new step= 1.00 predicted energy= -31.934333 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 51 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10811197 0.96611765 1.41020643 - 2 h 1.0000 -1.36885975 0.16096554 0.48329353 - 3 h 1.0000 -0.81354280 -3.18229913 -0.62649495 - 4 h 1.0000 1.35068370 -0.21152373 0.53878207 - 5 li 3.0000 2.10841647 0.98147836 -0.67822886 - 6 li 3.0000 -0.17114269 -1.26870234 0.10304022 - 7 li 3.0000 -1.73016867 1.50693080 -0.75709752 - 8 h 1.0000 -0.04592525 -3.28894523 -0.61105163 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9958310433 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1285148206 0.0674081627 0.0345627736 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934333400855 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204302 1.825698 2.664904 0.000004 -0.000004 -0.000018 - 2 h -2.586770 0.304181 0.913292 0.000009 -0.000005 0.000013 - 3 h -1.537373 -6.013673 -1.183904 -0.000030 0.000007 -0.000004 - 4 h 2.552422 -0.399722 1.018150 0.000015 0.000002 -0.000001 - 5 li 3.984329 1.854725 -1.281667 -0.000016 -0.000005 0.000025 - 6 li -0.323413 -2.397500 0.194718 -0.000001 -0.000002 -0.000007 - 7 li -3.269545 2.847686 -1.430707 -0.000010 0.000010 -0.000005 - 8 h -0.086786 -6.215205 -1.154720 0.000028 -0.000003 -0.000002 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 51 -31.93433340 -1.3D-08 0.00003 0.00000 0.00050 0.00152 210.7 - ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92065 -0.00000 - 2 Stretch 1 4 1.92099 -0.00000 - 3 Stretch 1 5 2.89189 -0.00001 - 4 Stretch 1 6 2.60405 -0.00000 - 5 Stretch 1 7 2.89292 0.00000 - 6 Stretch 2 6 1.90344 0.00000 - 7 Stretch 2 7 1.86567 0.00001 - 8 Stretch 3 8 0.77514 0.00003 - 9 Stretch 4 5 1.86508 -0.00001 - 10 Stretch 4 6 1.90354 0.00000 - 11 Stretch 6 8 2.14639 -0.00000 - 12 Bend 1 2 6 85.83636 0.00000 - 13 Bend 1 2 7 99.63387 0.00000 - 14 Bend 1 4 5 99.59419 -0.00000 - 15 Bend 1 4 6 85.82393 -0.00000 - 16 Bend 1 5 4 40.91794 0.00000 - 17 Bend 1 6 8 165.58504 0.00000 - 18 Bend 1 6 2 47.35913 -0.00000 - 19 Bend 1 6 4 47.36929 -0.00000 - 20 Bend 1 7 2 40.88560 -0.00000 - 21 Bend 2 1 4 91.23200 0.00000 - 22 Bend 2 1 5 100.69702 0.00000 - 23 Bend 2 1 6 46.80451 0.00000 - 24 Bend 2 1 7 39.48053 0.00000 - 25 Bend 2 6 8 144.10837 -0.00000 - 26 Bend 2 6 4 92.30321 -0.00000 - 27 Bend 3 8 6 79.59295 -0.00000 - 28 Bend 4 1 5 39.48787 -0.00000 - 29 Bend 4 1 6 46.80678 0.00000 - 30 Bend 4 1 7 100.70671 0.00000 - 31 Bend 4 6 8 123.52172 0.00000 - 32 Bend 5 1 6 73.51432 0.00000 - 33 Bend 5 1 7 84.11722 0.00000 - 34 Bend 5 4 6 122.05149 0.00000 - 35 Bend 6 1 7 73.51443 0.00000 - 36 Bend 6 2 7 122.06704 0.00000 - 37 Torsion 1 2 6 8 166.72737 0.00000 - 38 Torsion 1 2 6 4 -16.57063 0.00000 - 39 Torsion 1 4 6 8 -165.75071 -0.00000 - 40 Torsion 1 4 6 2 16.56785 -0.00000 - 41 Torsion 1 5 4 6 91.07139 -0.00000 - 42 Torsion 1 6 8 3 134.98141 -0.00000 - 43 Torsion 1 6 2 7 98.76587 0.00000 - 44 Torsion 1 6 4 5 -98.71096 0.00000 - 45 Torsion 1 7 2 6 -91.11403 -0.00000 - 46 Torsion 2 1 4 5 105.41776 0.00000 - 47 Torsion 2 1 4 6 -16.40543 0.00000 - 48 Torsion 2 1 5 4 -78.76452 -0.00000 - 49 Torsion 2 1 6 8 -147.27097 0.00000 - 50 Torsion 2 1 6 4 157.21197 0.00000 - 51 Torsion 2 6 8 3 -2.29889 0.00000 - 52 Torsion 2 6 1 4 -157.21197 -0.00000 - 53 Torsion 2 6 1 5 -122.91459 -0.00000 - 54 Torsion 2 6 1 7 -34.28347 -0.00000 - 55 Torsion 2 6 4 5 -82.14311 0.00000 - 56 Torsion 2 7 1 4 78.74898 0.00000 - 57 Torsion 2 7 1 5 114.74357 -0.00000 - 58 Torsion 2 7 1 6 40.23034 -0.00000 - 59 Torsion 3 8 6 4 -178.34516 -0.00000 - 60 Torsion 4 1 2 6 16.40606 -0.00000 - 61 Torsion 4 1 2 7 -105.43559 -0.00000 - 62 Torsion 4 1 6 8 55.51706 0.00000 - 63 Torsion 4 5 1 6 -40.24187 -0.00000 - 64 Torsion 4 5 1 7 -114.75521 -0.00000 - 65 Torsion 4 6 1 5 34.29738 -0.00000 - 66 Torsion 4 6 1 7 122.92850 0.00000 - 67 Torsion 4 6 2 7 82.19523 0.00000 - 68 Torsion 5 1 2 6 55.00547 -0.00000 - 69 Torsion 5 1 2 7 -66.83619 -0.00000 - 70 Torsion 5 1 4 6 -121.82320 -0.00000 - 71 Torsion 5 1 6 8 89.81444 -0.00000 - 72 Torsion 5 4 1 6 121.82320 0.00000 - 73 Torsion 5 4 1 7 66.82792 -0.00000 - 74 Torsion 5 4 6 8 95.53834 0.00000 - 75 Torsion 6 1 2 7 -121.84166 -0.00000 - 76 Torsion 6 2 1 7 121.84166 0.00000 - 77 Torsion 6 4 1 7 -54.99527 -0.00000 - 78 Torsion 7 1 6 8 178.44556 0.00000 - 79 Torsion 7 2 6 8 -94.50677 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 210.8 - Time prior to 1st pass: 210.8 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343334138 -5.19D+01 8.95D-06 1.44D-08 211.3 - 4.53D-06 1.44D-08 - d= 0,ls=0.0,diis 2 -31.9343334237 -9.89D-09 3.76D-06 7.29D-10 211.8 - 8.47D-07 4.09D-10 - - - Total DFT energy = -31.934333423730 - One electron energy = -78.896752408121 - Coulomb energy = 35.359053885533 - Exchange-Corr. energy = -8.392667333160 - Nuclear repulsion energy = 19.996032432018 - - Numeric. integr. density = 15.000000873375 - - Total iterative time = 1.1s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-2.6D-08 hess= 2.9D-09 energy= -31.934333 mode=accept - new step= 1.00 predicted energy= -31.934333 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 52 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10815744 0.96612052 1.41039742 - 2 h 1.0000 -1.36910109 0.16112777 0.48355490 - 3 h 1.0000 -0.81324363 -3.18206273 -0.62713978 - 4 h 1.0000 1.35053354 -0.21158618 0.53872011 - 5 li 3.0000 2.10833909 0.98113661 -0.67858161 - 6 li 3.0000 -0.17153872 -1.26861875 0.10320492 - 7 li 3.0000 -1.72991964 1.50679776 -0.75711239 - 8 h 1.0000 -0.04565402 -3.28889309 -0.61059428 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9960324320 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1278386266 0.0659405256 0.0345176893 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934333423730 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204388 1.825703 2.665265 0.000001 -0.000006 -0.000015 - 2 h -2.587226 0.304487 0.913786 0.000003 -0.000002 0.000010 - 3 h -1.536808 -6.013227 -1.185122 -0.000042 0.000010 -0.000004 - 4 h 2.552138 -0.399840 1.018033 0.000018 0.000003 -0.000002 - 5 li 3.984183 1.854079 -1.282333 -0.000011 -0.000005 0.000020 - 6 li -0.324161 -2.397342 0.195029 -0.000005 0.000001 -0.000006 - 7 li -3.269074 2.847435 -1.430735 -0.000005 0.000002 -0.000001 - 8 h -0.086274 -6.215107 -1.153856 0.000041 -0.000004 -0.000002 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 52 -31.93433342 -2.3D-08 0.00004 0.00001 0.00049 0.00122 213.2 - ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92077 -0.00000 - 2 Stretch 1 4 1.92102 -0.00000 - 3 Stretch 1 5 2.89219 -0.00001 - 4 Stretch 1 6 2.60404 -0.00000 - 5 Stretch 1 7 2.89292 0.00000 - 6 Stretch 2 6 1.90342 -0.00000 - 7 Stretch 2 7 1.86555 0.00000 - 8 Stretch 3 8 0.77516 0.00004 - 9 Stretch 4 5 1.86512 -0.00001 - 10 Stretch 4 6 1.90360 0.00000 - 11 Stretch 6 8 2.14636 -0.00000 - 12 Bend 1 2 6 85.83317 0.00000 - 13 Bend 1 2 7 99.63391 0.00000 - 14 Bend 1 4 5 99.60608 -0.00000 - 15 Bend 1 4 6 85.82102 -0.00000 - 16 Bend 1 5 4 40.91168 0.00000 - 17 Bend 1 6 8 165.56002 0.00000 - 18 Bend 1 6 2 47.36297 0.00000 - 19 Bend 1 6 4 47.37018 -0.00000 - 20 Bend 1 7 2 40.88869 -0.00000 - 21 Bend 2 1 4 91.23236 0.00000 - 22 Bend 2 1 5 100.69263 0.00000 - 23 Bend 2 1 6 46.80386 -0.00000 - 24 Bend 2 1 7 39.47739 0.00000 - 25 Bend 2 6 8 144.13274 -0.00000 - 26 Bend 2 6 4 92.30678 0.00000 - 27 Bend 3 8 6 79.58951 -0.00000 - 28 Bend 4 1 5 39.48225 -0.00000 - 29 Bend 4 1 6 46.80879 0.00000 - 30 Bend 4 1 7 100.69119 0.00000 - 31 Bend 4 6 8 123.49410 0.00000 - 32 Bend 5 1 6 73.51059 0.00000 - 33 Bend 5 1 7 84.10371 0.00000 - 34 Bend 5 4 6 122.04906 0.00000 - 35 Bend 6 1 7 73.50304 0.00000 - 36 Bend 6 2 7 122.04724 -0.00000 - 37 Torsion 1 2 6 8 166.71762 0.00000 - 38 Torsion 1 2 6 4 -16.57419 0.00000 - 39 Torsion 1 4 6 8 -165.73990 -0.00000 - 40 Torsion 1 4 6 2 16.57221 -0.00000 - 41 Torsion 1 5 4 6 91.07496 -0.00000 - 42 Torsion 1 6 8 3 135.12152 -0.00000 - 43 Torsion 1 6 2 7 98.76348 0.00000 - 44 Torsion 1 6 4 5 -98.72311 0.00000 - 45 Torsion 1 7 2 6 -91.10665 -0.00000 - 46 Torsion 2 1 4 5 105.41203 0.00000 - 47 Torsion 2 1 4 6 -16.40849 0.00000 - 48 Torsion 2 1 5 4 -78.76827 -0.00000 - 49 Torsion 2 1 6 8 -147.32851 0.00000 - 50 Torsion 2 1 6 4 157.20736 0.00000 - 51 Torsion 2 6 8 3 -2.20712 0.00000 - 52 Torsion 2 6 1 4 -157.20736 -0.00000 - 53 Torsion 2 6 1 5 -122.91275 -0.00000 - 54 Torsion 2 6 1 7 -34.29188 -0.00000 - 55 Torsion 2 6 4 5 -82.15091 0.00000 - 56 Torsion 2 7 1 4 78.76801 0.00000 - 57 Torsion 2 7 1 5 114.75688 -0.00000 - 58 Torsion 2 7 1 6 40.24348 0.00000 - 59 Torsion 3 8 6 4 -178.26209 0.00000 - 60 Torsion 4 1 2 6 16.40985 -0.00000 - 61 Torsion 4 1 2 7 -105.41122 0.00000 - 62 Torsion 4 1 6 8 55.46413 0.00000 - 63 Torsion 4 5 1 6 -40.24581 -0.00000 - 64 Torsion 4 5 1 7 -114.75113 -0.00000 - 65 Torsion 4 6 1 5 34.29461 -0.00000 - 66 Torsion 4 6 1 7 122.91548 0.00000 - 67 Torsion 4 6 2 7 82.18930 0.00000 - 68 Torsion 5 1 2 6 55.00442 -0.00000 - 69 Torsion 5 1 2 7 -66.81666 -0.00000 - 70 Torsion 5 1 4 6 -121.82052 -0.00000 - 71 Torsion 5 1 6 8 89.75875 -0.00000 - 72 Torsion 5 4 1 6 121.82052 0.00000 - 73 Torsion 5 4 1 7 66.82221 0.00000 - 74 Torsion 5 4 6 8 95.53699 0.00000 - 75 Torsion 6 1 2 7 -121.82107 0.00000 - 76 Torsion 6 2 1 7 121.82107 -0.00000 - 77 Torsion 6 4 1 7 -54.99831 -0.00000 - 78 Torsion 7 1 6 8 178.37961 0.00000 - 79 Torsion 7 2 6 8 -94.51890 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 213.3 - Time prior to 1st pass: 213.3 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343334326 -5.19D+01 1.29D-05 1.37D-08 213.9 - 5.89D-06 1.48D-08 - d= 0,ls=0.0,diis 2 -31.9343334429 -1.02D-08 7.81D-06 3.00D-09 214.4 - 1.57D-06 1.72D-09 - d= 0,ls=0.0,diis 3 -31.9343334425 3.91D-10 4.42D-06 2.99D-09 214.8 - 7.62D-07 1.72D-09 - - - Total DFT energy = -31.934333442500 - One electron energy = -78.896814919289 - Coulomb energy = 35.359086227249 - Exchange-Corr. energy = -8.392671032848 - Nuclear repulsion energy = 19.996066282387 - - Numeric. integr. density = 15.000000853232 - - Total iterative time = 1.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-3.7D-08 hess= 1.8D-08 energy= -31.934333 mode=accept - new step= 1.00 predicted energy= -31.934333 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 53 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10816437 0.96598103 1.41070083 - 2 h 1.0000 -1.36947826 0.16147184 0.48358391 - 3 h 1.0000 -0.81271055 -3.18238345 -0.62706326 - 4 h 1.0000 1.35008274 -0.21180009 0.53856205 - 5 li 3.0000 2.10820476 0.98071628 -0.67900600 - 6 li 3.0000 -0.17218264 -1.26851578 0.10323418 - 7 li 3.0000 -1.72944820 1.50725373 -0.75696028 - 8 h 1.0000 -0.04505925 -3.28870164 -0.61060214 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9960662824 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1267053012 0.0659371425 0.0347458873 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934333442500 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204401 1.825439 2.665838 0.000003 -0.000002 -0.000009 - 2 h -2.587939 0.305138 0.913841 -0.000007 -0.000000 0.000001 - 3 h -1.535800 -6.013833 -1.184978 -0.000037 0.000009 -0.000004 - 4 h 2.551286 -0.400244 1.017735 0.000011 0.000001 -0.000002 - 5 li 3.983929 1.853285 -1.283135 -0.000004 -0.000001 0.000013 - 6 li -0.325378 -2.397147 0.195084 -0.000003 -0.000001 -0.000003 - 7 li -3.268183 2.848297 -1.430448 0.000001 -0.000002 0.000007 - 8 h -0.085150 -6.214745 -1.153871 0.000038 -0.000004 -0.000002 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 53 -31.93433344 -1.9D-08 0.00004 0.00000 0.00063 0.00122 216.2 - ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92099 0.00000 - 2 Stretch 1 4 1.92098 -0.00000 - 3 Stretch 1 5 2.89262 -0.00000 - 4 Stretch 1 6 2.60404 -0.00000 - 5 Stretch 1 7 2.89284 -0.00000 - 6 Stretch 2 6 1.90343 0.00000 - 7 Stretch 2 7 1.86538 -0.00000 - 8 Stretch 3 8 0.77515 0.00004 - 9 Stretch 4 5 1.86529 -0.00001 - 10 Stretch 4 6 1.90354 0.00000 - 11 Stretch 6 8 2.14636 -0.00000 - 12 Bend 1 2 6 85.82648 -0.00000 - 13 Bend 1 2 7 99.62831 -0.00000 - 14 Bend 1 4 5 99.62153 -0.00000 - 15 Bend 1 4 6 85.82393 -0.00000 - 16 Bend 1 5 4 40.90103 0.00000 - 17 Bend 1 6 8 165.52402 0.00000 - 18 Bend 1 6 2 47.36975 0.00000 - 19 Bend 1 6 4 47.36910 -0.00000 - 20 Bend 1 7 2 40.89654 0.00000 - 21 Bend 2 1 4 91.22671 0.00000 - 22 Bend 2 1 5 100.68010 0.00000 - 23 Bend 2 1 6 46.80377 -0.00000 - 24 Bend 2 1 7 39.47515 -0.00000 - 25 Bend 2 6 8 144.17579 -0.00000 - 26 Bend 2 6 4 92.30834 0.00000 - 27 Bend 3 8 6 79.59028 -0.00000 - 28 Bend 4 1 5 39.47744 -0.00000 - 29 Bend 4 1 6 46.80697 0.00000 - 30 Bend 4 1 7 100.67270 0.00000 - 31 Bend 4 6 8 123.44892 0.00000 - 32 Bend 5 1 6 73.50601 0.00000 - 33 Bend 5 1 7 84.08420 0.00000 - 34 Bend 5 4 6 122.04974 0.00000 - 35 Bend 6 1 7 73.49740 -0.00000 - 36 Bend 6 2 7 122.03911 -0.00000 - 37 Torsion 1 2 6 8 166.72115 0.00000 - 38 Torsion 1 2 6 4 -16.58705 0.00000 - 39 Torsion 1 4 6 8 -165.73276 -0.00000 - 40 Torsion 1 4 6 2 16.58723 -0.00000 - 41 Torsion 1 5 4 6 91.08828 -0.00000 - 42 Torsion 1 6 8 3 135.22661 0.00000 - 43 Torsion 1 6 2 7 98.75252 -0.00000 - 44 Torsion 1 6 4 5 -98.74317 0.00000 - 45 Torsion 1 7 2 6 -91.09365 0.00000 - 46 Torsion 2 1 4 5 105.40052 0.00000 - 47 Torsion 2 1 4 6 -16.42143 0.00000 - 48 Torsion 2 1 5 4 -78.77294 -0.00000 - 49 Torsion 2 1 6 8 -147.46549 0.00000 - 50 Torsion 2 1 6 4 157.18881 0.00000 - 51 Torsion 2 6 8 3 -2.23845 0.00000 - 52 Torsion 2 6 1 4 -157.18881 -0.00000 - 53 Torsion 2 6 1 5 -122.89785 -0.00000 - 54 Torsion 2 6 1 7 -34.29514 0.00000 - 55 Torsion 2 6 4 5 -82.15595 0.00000 - 56 Torsion 2 7 1 4 78.78138 0.00000 - 57 Torsion 2 7 1 5 114.76395 0.00000 - 58 Torsion 2 7 1 6 40.24976 0.00000 - 59 Torsion 3 8 6 4 -178.27584 0.00000 - 60 Torsion 4 1 2 6 16.42231 0.00000 - 61 Torsion 4 1 2 7 -105.38937 0.00000 - 62 Torsion 4 1 6 8 55.34570 0.00000 - 63 Torsion 4 5 1 6 -40.24475 -0.00000 - 64 Torsion 4 5 1 7 -114.74974 0.00000 - 65 Torsion 4 6 1 5 34.29096 -0.00000 - 66 Torsion 4 6 1 7 122.89367 0.00000 - 67 Torsion 4 6 2 7 82.16547 -0.00000 - 68 Torsion 5 1 2 6 55.01287 -0.00000 - 69 Torsion 5 1 2 7 -66.79882 -0.00000 - 70 Torsion 5 1 4 6 -121.82195 -0.00000 - 71 Torsion 5 1 6 8 89.63666 -0.00000 - 72 Torsion 5 4 1 6 121.82195 0.00000 - 73 Torsion 5 4 1 7 66.81085 0.00000 - 74 Torsion 5 4 6 8 95.52407 0.00000 - 75 Torsion 6 1 2 7 -121.81168 0.00000 - 76 Torsion 6 2 1 7 121.81168 -0.00000 - 77 Torsion 6 4 1 7 -55.01110 0.00000 - 78 Torsion 7 1 6 8 178.23937 0.00000 - 79 Torsion 7 2 6 8 -94.52633 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 216.2 - Time prior to 1st pass: 216.2 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343334252 -5.19D+01 2.46D-05 3.27D-08 216.8 - 8.39D-06 4.07D-08 - d= 0,ls=0.0,diis 2 -31.9343334537 -2.85D-08 1.10D-05 6.39D-09 217.3 - 2.19D-06 3.20D-09 - d= 0,ls=0.0,diis 3 -31.9343334513 2.36D-09 7.08D-06 6.60D-09 217.8 - 1.19D-06 3.71D-09 - - - Total DFT energy = -31.934333451336 - One electron energy = -78.897651924595 - Coulomb energy = 35.359489671565 - Exchange-Corr. energy = -8.392677295746 - Nuclear repulsion energy = 19.996506097441 - - Numeric. integr. density = 15.000000869670 - - Total iterative time = 1.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-3.7D-08 hess= 2.8D-08 energy= -31.934333 mode=accept - new step= 1.00 predicted energy= -31.934333 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 54 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10811917 0.96572890 1.41138438 - 2 h 1.0000 -1.36975579 0.16197872 0.48385732 - 3 h 1.0000 -0.81215411 -3.18279152 -0.62681037 - 4 h 1.0000 1.34957007 -0.21193145 0.53875114 - 5 li 3.0000 2.10759134 0.98006406 -0.67979961 - 6 li 3.0000 -0.17275336 -1.26828931 0.10334363 - 7 li 3.0000 -1.72863060 1.50755393 -0.75721676 - 8 h 1.0000 -0.04441376 -3.28829140 -0.61106043 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9965060974 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1251491667 0.0645097130 0.0337742309 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934333451336 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204316 1.824963 2.667130 0.000002 -0.000003 -0.000002 - 2 h -2.588463 0.306095 0.914358 -0.000011 0.000001 -0.000002 - 3 h -1.534749 -6.014604 -1.184500 -0.000014 0.000003 -0.000004 - 4 h 2.550318 -0.400492 1.018092 -0.000001 -0.000002 0.000002 - 5 li 3.982770 1.852053 -1.284635 0.000003 0.000003 0.000002 - 6 li -0.326457 -2.396719 0.195291 0.000002 0.000003 -0.000001 - 7 li -3.266638 2.848864 -1.430932 0.000004 -0.000004 0.000009 - 8 h -0.083930 -6.213970 -1.154737 0.000015 -0.000001 -0.000004 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 54 -31.93433345 -8.8D-09 0.00001 0.00000 0.00088 0.00155 219.1 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92105 0.00000 - 2 Stretch 1 4 1.92083 -0.00000 - 3 Stretch 1 5 2.89329 0.00000 - 4 Stretch 1 6 2.60398 -0.00000 - 5 Stretch 1 7 2.89310 -0.00000 - 6 Stretch 2 6 1.90349 0.00000 - 7 Stretch 2 7 1.86538 -0.00000 - 8 Stretch 3 8 0.77512 0.00001 - 9 Stretch 4 5 1.86556 0.00000 - 10 Stretch 4 6 1.90340 0.00000 - 11 Stretch 6 8 2.14645 -0.00000 - 12 Bend 1 2 6 85.82050 -0.00000 - 13 Bend 1 2 7 99.63864 -0.00000 - 14 Bend 1 4 5 99.64908 0.00000 - 15 Bend 1 4 6 85.82920 -0.00000 - 16 Bend 1 5 4 40.88153 -0.00000 - 17 Bend 1 6 8 165.49455 -0.00000 - 18 Bend 1 6 2 47.37276 0.00000 - 19 Bend 1 6 4 47.36617 0.00000 - 20 Bend 1 7 2 40.89209 0.00000 - 21 Bend 2 1 4 91.22323 0.00000 - 22 Bend 2 1 5 100.64647 0.00000 - 23 Bend 2 1 6 46.80674 0.00000 - 24 Bend 2 1 7 39.46927 -0.00000 - 25 Bend 2 6 8 144.21933 -0.00000 - 26 Bend 2 6 4 92.30427 0.00000 - 27 Bend 3 8 6 79.59820 -0.00000 - 28 Bend 4 1 5 39.46940 0.00000 - 29 Bend 4 1 6 46.80462 0.00000 - 30 Bend 4 1 7 100.63862 0.00000 - 31 Bend 4 6 8 123.40849 -0.00000 - 32 Bend 5 1 6 73.48461 0.00000 - 33 Bend 5 1 7 84.03293 0.00000 - 34 Bend 5 4 6 122.01645 0.00000 - 35 Bend 6 1 7 73.48086 -0.00000 - 36 Bend 6 2 7 122.00503 -0.00000 - 37 Torsion 1 2 6 8 166.73427 0.00000 - 38 Torsion 1 2 6 4 -16.60018 0.00000 - 39 Torsion 1 4 6 8 -165.73284 0.00000 - 40 Torsion 1 4 6 2 16.60199 0.00000 - 41 Torsion 1 5 4 6 91.10585 -0.00000 - 42 Torsion 1 6 8 3 135.28604 0.00000 - 43 Torsion 1 6 2 7 98.76023 -0.00000 - 44 Torsion 1 6 4 5 -98.77820 -0.00000 - 45 Torsion 1 7 2 6 -91.08683 0.00000 - 46 Torsion 2 1 4 5 105.35346 0.00000 - 47 Torsion 2 1 4 6 -16.43607 0.00000 - 48 Torsion 2 1 5 4 -78.80667 -0.00000 - 49 Torsion 2 1 6 8 -147.61183 -0.00000 - 50 Torsion 2 1 6 4 157.16906 0.00000 - 51 Torsion 2 6 8 3 -2.33175 -0.00000 - 52 Torsion 2 6 1 4 -157.16906 -0.00000 - 53 Torsion 2 6 1 5 -122.86673 -0.00000 - 54 Torsion 2 6 1 7 -34.30854 0.00000 - 55 Torsion 2 6 4 5 -82.17621 -0.00000 - 56 Torsion 2 7 1 4 78.81663 0.00000 - 57 Torsion 2 7 1 5 114.78138 0.00000 - 58 Torsion 2 7 1 6 40.27480 0.00000 - 59 Torsion 3 8 6 4 -178.33952 -0.00000 - 60 Torsion 4 1 2 6 16.43548 -0.00000 - 61 Torsion 4 1 2 7 -105.34091 0.00000 - 62 Torsion 4 1 6 8 55.21912 -0.00000 - 63 Torsion 4 5 1 6 -40.26528 -0.00000 - 64 Torsion 4 5 1 7 -114.76786 0.00000 - 65 Torsion 4 6 1 5 34.30233 0.00000 - 66 Torsion 4 6 1 7 122.86052 0.00000 - 67 Torsion 4 6 2 7 82.16005 -0.00000 - 68 Torsion 5 1 2 6 55.02351 0.00000 - 69 Torsion 5 1 2 7 -66.75288 0.00000 - 70 Torsion 5 1 4 6 -121.78952 -0.00000 - 71 Torsion 5 1 6 8 89.52145 -0.00000 - 72 Torsion 5 4 1 6 121.78952 0.00000 - 73 Torsion 5 4 1 7 66.76397 0.00000 - 74 Torsion 5 4 6 8 95.48895 -0.00000 - 75 Torsion 6 1 2 7 -121.77639 0.00000 - 76 Torsion 6 2 1 7 121.77639 -0.00000 - 77 Torsion 6 4 1 7 -55.02555 0.00000 - 78 Torsion 7 1 6 8 178.07964 0.00000 - 79 Torsion 7 2 6 8 -94.50550 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 219.2 - Time prior to 1st pass: 219.2 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343334634 -5.19D+01 3.89D-06 2.12D-09 219.8 - 1.76D-06 2.06D-09 - d= 0,ls=0.0,diis 2 -31.9343334653 -1.84D-09 1.01D-06 1.53D-10 220.3 - 3.22D-07 1.07D-10 - - - Total DFT energy = -31.934333465263 - One electron energy = -78.897906240663 - Coulomb energy = 35.359623531329 - Exchange-Corr. energy = -8.392681542332 - Nuclear repulsion energy = 19.996630786403 - - Numeric. integr. density = 15.000000890954 - - Total iterative time = 1.0s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-4.5D-09 hess=-9.4D-09 energy= -31.934333 mode=accept - new step= 1.00 predicted energy= -31.934333 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 55 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10810105 0.96573642 1.41145076 - 2 h 1.0000 -1.36963879 0.16196382 0.48390618 - 3 h 1.0000 -0.81223988 -3.18278382 -0.62670219 - 4 h 1.0000 1.34961137 -0.21186901 0.53891406 - 5 li 3.0000 2.10744653 0.98005339 -0.67985388 - 6 li 3.0000 -0.17260832 -1.26829096 0.10342979 - 7 li 3.0000 -1.72859683 1.50743395 -0.75738739 - 8 h 1.0000 -0.04450216 -3.28822187 -0.61130804 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9966307864 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1252091352 0.0640381426 0.0335007744 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934333465263 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204281 1.824977 2.667255 0.000002 -0.000007 -0.000003 - 2 h -2.588242 0.306067 0.914450 -0.000007 -0.000001 0.000000 - 3 h -1.534911 -6.014589 -1.184295 0.000004 0.000000 -0.000004 - 4 h 2.550396 -0.400374 1.018400 -0.000004 -0.000002 0.000003 - 5 li 3.982496 1.852032 -1.284738 0.000002 0.000002 0.000001 - 6 li -0.326182 -2.396722 0.195454 0.000004 0.000006 0.000000 - 7 li -3.266574 2.848637 -1.431255 0.000002 -0.000001 0.000005 - 8 h -0.084097 -6.213838 -1.155205 -0.000003 0.000002 -0.000004 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 55 -31.93433347 -1.4D-08 0.00000 0.00000 0.00019 0.00047 221.6 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92096 0.00000 - 2 Stretch 1 4 1.92079 -0.00000 - 3 Stretch 1 5 2.89329 0.00000 - 4 Stretch 1 6 2.60396 -0.00000 - 5 Stretch 1 7 2.89323 -0.00000 - 6 Stretch 2 6 1.90349 -0.00000 - 7 Stretch 2 7 1.86546 -0.00000 - 8 Stretch 3 8 0.77510 -0.00000 - 9 Stretch 4 5 1.86558 0.00000 - 10 Stretch 4 6 1.90337 -0.00000 - 11 Stretch 6 8 2.14648 -0.00000 - 12 Bend 1 2 6 85.82210 -0.00000 - 13 Bend 1 2 7 99.64437 0.00000 - 14 Bend 1 4 5 99.64978 0.00000 - 15 Bend 1 4 6 85.83032 -0.00000 - 16 Bend 1 5 4 40.88042 -0.00000 - 17 Bend 1 6 8 165.50819 -0.00000 - 18 Bend 1 6 2 47.37056 0.00000 - 19 Bend 1 6 4 47.36547 0.00000 - 20 Bend 1 7 2 40.88695 0.00000 - 21 Bend 2 1 4 91.22350 0.00000 - 22 Bend 2 1 5 100.64045 0.00000 - 23 Bend 2 1 6 46.80733 0.00000 - 24 Bend 2 1 7 39.46868 -0.00000 - 25 Bend 2 6 8 144.21091 -0.00000 - 26 Bend 2 6 4 92.30158 0.00000 - 27 Bend 3 8 6 79.60030 -0.00000 - 28 Bend 4 1 5 39.46980 0.00000 - 29 Bend 4 1 6 46.80421 -0.00000 - 30 Bend 4 1 7 100.63700 0.00000 - 31 Bend 4 6 8 123.41902 -0.00000 - 32 Bend 5 1 6 73.48036 0.00000 - 33 Bend 5 1 7 84.02573 0.00000 - 34 Bend 5 4 6 122.00616 -0.00000 - 35 Bend 6 1 7 73.47960 -0.00000 - 36 Bend 6 2 7 122.00155 0.00000 - 37 Torsion 1 2 6 8 166.74841 0.00000 - 38 Torsion 1 2 6 4 -16.59965 0.00000 - 39 Torsion 1 4 6 8 -165.74407 0.00000 - 40 Torsion 1 4 6 2 16.60104 0.00000 - 41 Torsion 1 5 4 6 91.10575 0.00000 - 42 Torsion 1 6 8 3 135.25644 0.00000 - 43 Torsion 1 6 2 7 98.76790 -0.00000 - 44 Torsion 1 6 4 5 -98.77949 -0.00000 - 45 Torsion 1 7 2 6 -91.09171 0.00000 - 46 Torsion 2 1 4 5 105.34334 -0.00000 - 47 Torsion 2 1 4 6 -16.43593 0.00000 - 48 Torsion 2 1 5 4 -78.81496 -0.00000 - 49 Torsion 2 1 6 8 -147.60901 -0.00000 - 50 Torsion 2 1 6 4 157.16950 0.00000 - 51 Torsion 2 6 8 3 -2.36979 -0.00000 - 52 Torsion 2 6 1 4 -157.16950 -0.00000 - 53 Torsion 2 6 1 5 -122.86164 0.00000 - 54 Torsion 2 6 1 7 -34.30965 0.00000 - 55 Torsion 2 6 4 5 -82.17845 -0.00000 - 56 Torsion 2 7 1 4 78.81888 0.00000 - 57 Torsion 2 7 1 5 114.78145 0.00000 - 58 Torsion 2 7 1 6 40.27726 0.00000 - 59 Torsion 3 8 6 4 -178.36078 -0.00000 - 60 Torsion 4 1 2 6 16.43506 -0.00000 - 61 Torsion 4 1 2 7 -105.33816 -0.00000 - 62 Torsion 4 1 6 8 55.22149 -0.00000 - 63 Torsion 4 5 1 6 -40.27141 0.00000 - 64 Torsion 4 5 1 7 -114.77479 0.00000 - 65 Torsion 4 6 1 5 34.30786 0.00000 - 66 Torsion 4 6 1 7 122.85985 0.00000 - 67 Torsion 4 6 2 7 82.16826 -0.00000 - 68 Torsion 5 1 2 6 55.02480 0.00000 - 69 Torsion 5 1 2 7 -66.74842 0.00000 - 70 Torsion 5 1 4 6 -121.77927 0.00000 - 71 Torsion 5 1 6 8 89.52936 0.00000 - 72 Torsion 5 4 1 6 121.77927 -0.00000 - 73 Torsion 5 4 1 7 66.75407 0.00000 - 74 Torsion 5 4 6 8 95.47644 -0.00000 - 75 Torsion 6 1 2 7 -121.77322 0.00000 - 76 Torsion 6 2 1 7 121.77322 -0.00000 - 77 Torsion 6 4 1 7 -55.02520 0.00000 - 78 Torsion 7 1 6 8 178.08135 0.00000 - 79 Torsion 7 2 6 8 -94.48369 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 221.6 - Time prior to 1st pass: 221.6 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343334661 -5.19D+01 1.73D-06 4.96D-10 222.2 - 1.02D-06 5.74D-10 - d= 0,ls=0.0,diis 2 -31.9343334665 -3.95D-10 8.14D-07 4.18D-11 222.7 - 1.78D-07 2.10D-11 - - - Total DFT energy = -31.934333466482 - One electron energy = -78.897722734498 - Coulomb energy = 35.359527250389 - Exchange-Corr. energy = -8.392676500654 - Nuclear repulsion energy = 19.996538518282 - - Numeric. integr. density = 15.000000894845 - - Total iterative time = 1.1s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-9.2D-10 hess=-3.0D-10 energy= -31.934333 mode=accept - new step= 1.00 predicted energy= -31.934333 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 56 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10808757 0.96578410 1.41139820 - 2 h 1.0000 -1.36957845 0.16192354 0.48389890 - 3 h 1.0000 -0.81233163 -3.18280191 -0.62663523 - 4 h 1.0000 1.34966967 -0.21182961 0.53893176 - 5 li 3.0000 2.10749218 0.98013092 -0.67977446 - 6 li 3.0000 -0.17252044 -1.26831461 0.10344076 - 7 li 3.0000 -1.72865951 1.50737875 -0.75740621 - 8 h 1.0000 -0.04458642 -3.28824927 -0.61140445 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9965385183 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1254259750 0.0642133828 0.0335726867 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934333466482 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204256 1.825067 2.667156 0.000001 -0.000006 -0.000003 - 2 h -2.588128 0.305991 0.914436 -0.000004 -0.000001 0.000001 - 3 h -1.535084 -6.014623 -1.184169 -0.000001 0.000001 -0.000004 - 4 h 2.550506 -0.400300 1.018433 -0.000003 -0.000002 0.000003 - 5 li 3.982583 1.852179 -1.284587 0.000001 0.000002 0.000002 - 6 li -0.326016 -2.396767 0.195475 0.000003 0.000006 -0.000000 - 7 li -3.266693 2.848533 -1.431290 0.000001 -0.000000 0.000004 - 8 h -0.084256 -6.213890 -1.155387 0.000002 0.000001 -0.000004 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 56 -31.93433347 -1.2D-09 0.00000 0.00000 0.00011 0.00018 224.0 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92092 -0.00000 - 2 Stretch 1 4 1.92081 -0.00000 - 3 Stretch 1 5 2.89324 -0.00000 - 4 Stretch 1 6 2.60398 -0.00000 - 5 Stretch 1 7 2.89321 -0.00000 - 6 Stretch 2 6 1.90349 -0.00000 - 7 Stretch 2 7 1.86548 -0.00000 - 8 Stretch 3 8 0.77510 0.00000 - 9 Stretch 4 5 1.86556 0.00000 - 10 Stretch 4 6 1.90339 -0.00000 - 11 Stretch 6 8 2.14651 -0.00000 - 12 Bend 1 2 6 85.82399 -0.00000 - 13 Bend 1 2 7 99.64453 0.00000 - 14 Bend 1 4 5 99.64727 0.00000 - 15 Bend 1 4 6 85.83017 -0.00000 - 16 Bend 1 5 4 40.88223 -0.00000 - 17 Bend 1 6 8 165.51628 -0.00000 - 18 Bend 1 6 2 47.36892 0.00000 - 19 Bend 1 6 4 47.36565 0.00000 - 20 Bend 1 7 2 40.88607 0.00000 - 21 Bend 2 1 4 91.22365 0.00000 - 22 Bend 2 1 5 100.64279 0.00000 - 23 Bend 2 1 6 46.80709 0.00000 - 24 Bend 2 1 7 39.46940 -0.00000 - 25 Bend 2 6 8 144.20492 -0.00000 - 26 Bend 2 6 4 92.30060 0.00000 - 27 Bend 3 8 6 79.60041 0.00000 - 28 Bend 4 1 5 39.47050 0.00000 - 29 Bend 4 1 6 46.80418 -0.00000 - 30 Bend 4 1 7 100.63965 0.00000 - 31 Bend 4 6 8 123.42579 -0.00000 - 32 Bend 5 1 6 73.48165 0.00000 - 33 Bend 5 1 7 84.02937 0.00000 - 34 Bend 5 4 6 122.00808 -0.00000 - 35 Bend 6 1 7 73.48094 0.00000 - 36 Bend 6 2 7 122.00364 0.00000 - 37 Torsion 1 2 6 8 166.75419 0.00000 - 38 Torsion 1 2 6 4 -16.59826 0.00000 - 39 Torsion 1 4 6 8 -165.74956 -0.00000 - 40 Torsion 1 4 6 2 16.59916 -0.00000 - 41 Torsion 1 5 4 6 91.10434 0.00000 - 42 Torsion 1 6 8 3 135.23731 0.00000 - 43 Torsion 1 6 2 7 98.76931 -0.00000 - 44 Torsion 1 6 4 5 -98.77648 -0.00000 - 45 Torsion 1 7 2 6 -91.09444 0.00000 - 46 Torsion 2 1 4 5 105.34669 0.00000 - 47 Torsion 2 1 4 6 -16.43445 0.00000 - 48 Torsion 2 1 5 4 -78.81252 -0.00000 - 49 Torsion 2 1 6 8 -147.59944 0.00000 - 50 Torsion 2 1 6 4 157.17151 0.00000 - 51 Torsion 2 6 8 3 -2.38412 -0.00000 - 52 Torsion 2 6 1 4 -157.17151 -0.00000 - 53 Torsion 2 6 1 5 -122.86412 -0.00000 - 54 Torsion 2 6 1 7 -34.30895 0.00000 - 55 Torsion 2 6 4 5 -82.17732 -0.00000 - 56 Torsion 2 7 1 4 78.81606 0.00000 - 57 Torsion 2 7 1 5 114.77994 0.00000 - 58 Torsion 2 7 1 6 40.27546 0.00000 - 59 Torsion 3 8 6 4 -178.36954 -0.00000 - 60 Torsion 4 1 2 6 16.43364 -0.00000 - 61 Torsion 4 1 2 7 -105.34199 -0.00000 - 62 Torsion 4 1 6 8 55.22905 -0.00000 - 63 Torsion 4 5 1 6 -40.27008 0.00000 - 64 Torsion 4 5 1 7 -114.77380 0.00000 - 65 Torsion 4 6 1 5 34.30739 0.00000 - 66 Torsion 4 6 1 7 122.86256 0.00000 - 67 Torsion 4 6 2 7 82.17105 -0.00000 - 68 Torsion 5 1 2 6 55.02368 0.00000 - 69 Torsion 5 1 2 7 -66.75195 0.00000 - 70 Torsion 5 1 4 6 -121.78114 0.00000 - 71 Torsion 5 1 6 8 89.53644 -0.00000 - 72 Torsion 5 4 1 6 121.78114 -0.00000 - 73 Torsion 5 4 1 7 66.75717 0.00000 - 74 Torsion 5 4 6 8 95.47397 -0.00000 - 75 Torsion 6 1 2 7 -121.77563 0.00000 - 76 Torsion 6 2 1 7 121.77563 -0.00000 - 77 Torsion 6 4 1 7 -55.02397 0.00000 - 78 Torsion 7 1 6 8 178.09161 0.00000 - 79 Torsion 7 2 6 8 -94.47650 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 224.1 - Time prior to 1st pass: 224.1 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343334668 -5.19D+01 1.49D-06 1.08D-10 224.7 - 4.20D-07 9.40D-11 - d= 0,ls=0.0,diis 2 -31.9343334668 -3.11D-11 8.51D-07 7.01D-11 225.2 - 1.40D-07 2.85D-11 - - - Total DFT energy = -31.934333466792 - One electron energy = -78.897756341920 - Coulomb energy = 35.359544534046 - Exchange-Corr. energy = -8.392677206004 - Nuclear repulsion energy = 19.996555547086 - - Numeric. integr. density = 15.000000900024 - - Total iterative time = 1.1s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-3.7D-10 hess= 5.5D-11 energy= -31.934333 mode=accept - new step= 1.00 predicted energy= -31.934333 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 57 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10808761 0.96578137 1.41142946 - 2 h 1.0000 -1.36957520 0.16195224 0.48392328 - 3 h 1.0000 -0.81230716 -3.18280115 -0.62666421 - 4 h 1.0000 1.34965833 -0.21183081 0.53895313 - 5 li 3.0000 2.10744631 0.98009250 -0.67981557 - 6 li 3.0000 -0.17253963 -1.26831275 0.10346310 - 7 li 3.0000 -1.72863303 1.50738164 -0.75743151 - 8 h 1.0000 -0.04456426 -3.28824111 -0.61140839 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9965555471 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1252802856 0.0640757505 0.0335242002 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934333466792 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204256 1.825062 2.667215 0.000001 -0.000006 -0.000003 - 2 h -2.588122 0.306045 0.914482 -0.000004 -0.000001 0.000002 - 3 h -1.535038 -6.014622 -1.184224 0.000001 0.000000 -0.000004 - 4 h 2.550484 -0.400302 1.018474 -0.000003 -0.000002 0.000003 - 5 li 3.982496 1.852106 -1.284665 0.000001 0.000002 0.000002 - 6 li -0.326053 -2.396764 0.195517 0.000003 0.000005 -0.000000 - 7 li -3.266643 2.848538 -1.431338 0.000001 -0.000000 0.000004 - 8 h -0.084214 -6.213875 -1.155394 -0.000001 0.000001 -0.000004 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 57 -31.93433347 -3.1D-10 0.00000 0.00000 0.00004 0.00009 226.5 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92091 -0.00000 - 2 Stretch 1 4 1.92080 -0.00000 - 3 Stretch 1 5 2.89326 -0.00000 - 4 Stretch 1 6 2.60398 -0.00000 - 5 Stretch 1 7 2.89324 -0.00000 - 6 Stretch 2 6 1.90350 -0.00000 - 7 Stretch 2 7 1.86549 -0.00000 - 8 Stretch 3 8 0.77510 -0.00000 - 9 Stretch 4 5 1.86556 0.00000 - 10 Stretch 4 6 1.90339 -0.00000 - 11 Stretch 6 8 2.14652 -0.00000 - 12 Bend 1 2 6 85.82427 -0.00000 - 13 Bend 1 2 7 99.64587 0.00000 - 14 Bend 1 4 5 99.64826 0.00000 - 15 Bend 1 4 6 85.83026 -0.00000 - 16 Bend 1 5 4 40.88163 -0.00000 - 17 Bend 1 6 8 165.51565 -0.00000 - 18 Bend 1 6 2 47.36848 0.00000 - 19 Bend 1 6 4 47.36547 0.00000 - 20 Bend 1 7 2 40.88510 -0.00000 - 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49 Torsion 2 1 6 8 -147.60606 0.00000 - 50 Torsion 2 1 6 4 157.17056 0.00000 - 51 Torsion 2 6 8 3 -2.38403 0.00000 - 52 Torsion 2 6 1 4 -157.17056 -0.00000 - 53 Torsion 2 6 1 5 -122.86226 -0.00000 - 54 Torsion 2 6 1 7 -34.30936 0.00000 - 55 Torsion 2 6 4 5 -82.17795 -0.00000 - 56 Torsion 2 7 1 4 78.81766 0.00000 - 57 Torsion 2 7 1 5 114.78047 0.00000 - 58 Torsion 2 7 1 6 40.27649 0.00000 - 59 Torsion 3 8 6 4 -178.36730 -0.00000 - 60 Torsion 4 1 2 6 16.43434 -0.00000 - 61 Torsion 4 1 2 7 -105.33992 -0.00000 - 62 Torsion 4 1 6 8 55.22338 -0.00000 - 63 Torsion 4 5 1 6 -40.27167 0.00000 - 64 Torsion 4 5 1 7 -114.77542 0.00000 - 65 Torsion 4 6 1 5 34.30830 0.00000 - 66 Torsion 4 6 1 7 122.86119 0.00000 - 67 Torsion 4 6 2 7 82.17216 -0.00000 - 68 Torsion 5 1 2 6 55.02437 0.00000 - 69 Torsion 5 1 2 7 -66.74989 0.00000 - 70 Torsion 5 1 4 6 -121.77880 0.00000 - 71 Torsion 5 1 6 8 89.53168 0.00000 - 72 Torsion 5 4 1 6 121.77880 -0.00000 - 73 Torsion 5 4 1 7 66.75422 0.00000 - 74 Torsion 5 4 6 8 95.47220 -0.00000 - 75 Torsion 6 1 2 7 -121.77426 0.00000 - 76 Torsion 6 2 1 7 121.77426 -0.00000 - 77 Torsion 6 4 1 7 -55.02458 0.00000 - 78 Torsion 7 1 6 8 178.08457 0.00000 - 79 Torsion 7 2 6 8 -94.47356 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 226.5 - Time prior to 1st pass: 226.5 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343334671 -5.19D+01 7.70D-07 2.47D-11 227.1 - 1.87D-07 1.90D-11 - d= 0,ls=0.0,diis 2 -31.9343334671 3.03D-11 5.83D-07 3.44D-11 227.6 - 7.55D-08 1.08D-11 - - - Total DFT energy = -31.934333467052 - One electron energy = -78.897708437270 - Coulomb energy = 35.359513476746 - Exchange-Corr. energy = -8.392675013483 - Nuclear repulsion energy = 19.996536506955 - - Numeric. integr. density = 15.000000900904 - - Total iterative time = 1.0s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-2.5D-10 hess=-1.3D-11 energy= -31.934333 mode=accept - new step= 1.00 predicted energy= -31.934333 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 58 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10808792 0.96578923 1.41142406 - 2 h 1.0000 -1.36956419 0.16194689 0.48392095 - 3 h 1.0000 -0.81231438 -3.18279550 -0.62667846 - 4 h 1.0000 1.34966819 -0.21182674 0.53895011 - 5 li 3.0000 2.10744588 0.98010247 -0.67980639 - 6 li 3.0000 -0.17253456 -1.26832150 0.10347006 - 7 li 3.0000 -1.72864199 1.50738038 -0.75743225 - 8 h 1.0000 -0.04457390 -3.28825331 -0.61139879 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9965365070 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1252651450 0.0641053391 0.0335620114 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934333467052 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204257 1.825077 2.667205 0.000001 -0.000006 -0.000002 - 2 h -2.588101 0.306035 0.914478 -0.000003 -0.000001 0.000002 - 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000001 -0.000004 - 4 h 2.550503 -0.400294 1.018468 -0.000003 -0.000002 0.000003 - 5 li 3.982495 1.852125 -1.284648 0.000001 0.000001 0.000002 - 6 li -0.326043 -2.396780 0.195530 0.000003 0.000005 -0.000000 - 7 li -3.266660 2.848536 -1.431339 0.000001 0.000000 0.000004 - 8 h -0.084232 -6.213898 -1.155376 -0.000000 0.000001 -0.000004 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 58 -31.93433347 -2.6D-10 0.00000 0.00000 0.00001 0.00003 228.9 - ok ok ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92091 -0.00000 - 2 Stretch 1 4 1.92081 -0.00000 - 3 Stretch 1 5 2.89325 -0.00000 - 4 Stretch 1 6 2.60399 -0.00000 - 5 Stretch 1 7 2.89324 -0.00000 - 6 Stretch 2 6 1.90349 -0.00000 - 7 Stretch 2 7 1.86550 -0.00000 - 8 Stretch 3 8 0.77510 -0.00000 - 9 Stretch 4 5 1.86555 0.00000 - 10 Stretch 4 6 1.90340 -0.00000 - 11 Stretch 6 8 2.14652 -0.00000 - 12 Bend 1 2 6 85.82478 -0.00000 - 13 Bend 1 2 7 99.64585 0.00000 - 14 Bend 1 4 5 99.64777 0.00000 - 15 Bend 1 4 6 85.83012 -0.00000 - 16 Bend 1 5 4 40.88209 -0.00000 - 17 Bend 1 6 8 165.51623 -0.00000 - 18 Bend 1 6 2 47.36820 0.00000 - 19 Bend 1 6 4 47.36552 0.00000 - 20 Bend 1 7 2 40.88498 -0.00000 - 21 Bend 2 1 4 91.22349 0.00000 - 22 Bend 2 1 5 100.64091 0.00000 - 23 Bend 2 1 6 46.80702 0.00000 - 24 Bend 2 1 7 39.46916 -0.00000 - 25 Bend 2 6 8 144.20666 -0.00000 - 26 Bend 2 6 4 92.29953 0.00000 - 27 Bend 3 8 6 79.60022 0.00000 - 28 Bend 4 1 5 39.47015 0.00000 - 29 Bend 4 1 6 46.80436 -0.00000 - 30 Bend 4 1 7 100.63859 0.00000 - 31 Bend 4 6 8 123.42503 -0.00000 - 32 Bend 5 1 6 73.48076 0.00000 - 33 Bend 5 1 7 84.02714 0.00000 - 34 Bend 5 4 6 122.00625 -0.00000 - 35 Bend 6 1 7 73.48050 0.00000 - 36 Bend 6 2 7 122.00301 0.00000 - 37 Torsion 1 2 6 8 166.75580 0.00000 - 38 Torsion 1 2 6 4 -16.59911 0.00000 - 39 Torsion 1 4 6 8 -165.75047 0.00000 - 40 Torsion 1 4 6 2 16.59984 -0.00000 - 41 Torsion 1 5 4 6 91.10426 0.00000 - 42 Torsion 1 6 8 3 135.24621 0.00000 - 43 Torsion 1 6 2 7 98.77134 -0.00000 - 44 Torsion 1 6 4 5 -98.77700 -0.00000 - 45 Torsion 1 7 2 6 -91.09609 0.00000 - 46 Torsion 2 1 4 5 105.34397 0.00000 - 47 Torsion 2 1 4 6 -16.43532 0.00000 - 48 Torsion 2 1 5 4 -78.81452 -0.00000 - 49 Torsion 2 1 6 8 -147.60544 0.00000 - 50 Torsion 2 1 6 4 157.17024 0.00000 - 51 Torsion 2 6 8 3 -2.38225 0.00000 - 52 Torsion 2 6 1 4 -157.17024 -0.00000 - 53 Torsion 2 6 1 5 -122.86219 -0.00000 - 54 Torsion 2 6 1 7 -34.30905 0.00000 - 55 Torsion 2 6 4 5 -82.17715 -0.00000 - 56 Torsion 2 7 1 4 78.81705 0.00000 - 57 Torsion 2 7 1 5 114.77996 0.00000 - 58 Torsion 2 7 1 6 40.27577 0.00000 - 59 Torsion 3 8 6 4 -178.36475 -0.00000 - 60 Torsion 4 1 2 6 16.43458 -0.00000 - 61 Torsion 4 1 2 7 -105.34056 -0.00000 - 62 Torsion 4 1 6 8 55.22431 -0.00000 - 63 Torsion 4 5 1 6 -40.27141 0.00000 - 64 Torsion 4 5 1 7 -114.77533 0.00000 - 65 Torsion 4 6 1 5 34.30806 0.00000 - 66 Torsion 4 6 1 7 122.86119 0.00000 - 67 Torsion 4 6 2 7 82.17224 -0.00000 - 68 Torsion 5 1 2 6 55.02458 0.00000 - 69 Torsion 5 1 2 7 -66.75056 0.00000 - 70 Torsion 5 1 4 6 -121.77929 0.00000 - 71 Torsion 5 1 6 8 89.53237 -0.00000 - 72 Torsion 5 4 1 6 121.77929 -0.00000 - 73 Torsion 5 4 1 7 66.75452 0.00000 - 74 Torsion 5 4 6 8 95.47253 -0.00000 - 75 Torsion 6 1 2 7 -121.77514 0.00000 - 76 Torsion 6 2 1 7 121.77514 -0.00000 - 77 Torsion 6 4 1 7 -55.02476 0.00000 - 78 Torsion 7 1 6 8 178.08551 0.00000 - 79 Torsion 7 2 6 8 -94.47285 -0.00000 - - - ---------------------- - Optimization converged - ---------------------- - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 58 -31.93433347 -2.6D-10 0.00000 0.00000 0.00001 0.00003 228.9 - ok ok ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92091 -0.00000 - 2 Stretch 1 4 1.92081 -0.00000 - 3 Stretch 1 5 2.89325 -0.00000 - 4 Stretch 1 6 2.60399 -0.00000 - 5 Stretch 1 7 2.89324 -0.00000 - 6 Stretch 2 6 1.90349 -0.00000 - 7 Stretch 2 7 1.86550 -0.00000 - 8 Stretch 3 8 0.77510 -0.00000 - 9 Stretch 4 5 1.86555 0.00000 - 10 Stretch 4 6 1.90340 -0.00000 - 11 Stretch 6 8 2.14652 -0.00000 - 12 Bend 1 2 6 85.82478 -0.00000 - 13 Bend 1 2 7 99.64585 0.00000 - 14 Bend 1 4 5 99.64777 0.00000 - 15 Bend 1 4 6 85.83012 -0.00000 - 16 Bend 1 5 4 40.88209 -0.00000 - 17 Bend 1 6 8 165.51623 -0.00000 - 18 Bend 1 6 2 47.36820 0.00000 - 19 Bend 1 6 4 47.36552 0.00000 - 20 Bend 1 7 2 40.88498 -0.00000 - 21 Bend 2 1 4 91.22349 0.00000 - 22 Bend 2 1 5 100.64091 0.00000 - 23 Bend 2 1 6 46.80702 0.00000 - 24 Bend 2 1 7 39.46916 -0.00000 - 25 Bend 2 6 8 144.20666 -0.00000 - 26 Bend 2 6 4 92.29953 0.00000 - 27 Bend 3 8 6 79.60022 0.00000 - 28 Bend 4 1 5 39.47015 0.00000 - 29 Bend 4 1 6 46.80436 -0.00000 - 30 Bend 4 1 7 100.63859 0.00000 - 31 Bend 4 6 8 123.42503 -0.00000 - 32 Bend 5 1 6 73.48076 0.00000 - 33 Bend 5 1 7 84.02714 0.00000 - 34 Bend 5 4 6 122.00625 -0.00000 - 35 Bend 6 1 7 73.48050 0.00000 - 36 Bend 6 2 7 122.00301 0.00000 - 37 Torsion 1 2 6 8 166.75580 0.00000 - 38 Torsion 1 2 6 4 -16.59911 0.00000 - 39 Torsion 1 4 6 8 -165.75047 0.00000 - 40 Torsion 1 4 6 2 16.59984 -0.00000 - 41 Torsion 1 5 4 6 91.10426 0.00000 - 42 Torsion 1 6 8 3 135.24621 0.00000 - 43 Torsion 1 6 2 7 98.77134 -0.00000 - 44 Torsion 1 6 4 5 -98.77700 -0.00000 - 45 Torsion 1 7 2 6 -91.09609 0.00000 - 46 Torsion 2 1 4 5 105.34397 0.00000 - 47 Torsion 2 1 4 6 -16.43532 0.00000 - 48 Torsion 2 1 5 4 -78.81452 -0.00000 - 49 Torsion 2 1 6 8 -147.60544 0.00000 - 50 Torsion 2 1 6 4 157.17024 0.00000 - 51 Torsion 2 6 8 3 -2.38225 0.00000 - 52 Torsion 2 6 1 4 -157.17024 -0.00000 - 53 Torsion 2 6 1 5 -122.86219 -0.00000 - 54 Torsion 2 6 1 7 -34.30905 0.00000 - 55 Torsion 2 6 4 5 -82.17715 -0.00000 - 56 Torsion 2 7 1 4 78.81705 0.00000 - 57 Torsion 2 7 1 5 114.77996 0.00000 - 58 Torsion 2 7 1 6 40.27577 0.00000 - 59 Torsion 3 8 6 4 -178.36475 -0.00000 - 60 Torsion 4 1 2 6 16.43458 -0.00000 - 61 Torsion 4 1 2 7 -105.34056 -0.00000 - 62 Torsion 4 1 6 8 55.22431 -0.00000 - 63 Torsion 4 5 1 6 -40.27141 0.00000 - 64 Torsion 4 5 1 7 -114.77533 0.00000 - 65 Torsion 4 6 1 5 34.30806 0.00000 - 66 Torsion 4 6 1 7 122.86119 0.00000 - 67 Torsion 4 6 2 7 82.17224 -0.00000 - 68 Torsion 5 1 2 6 55.02458 0.00000 - 69 Torsion 5 1 2 7 -66.75056 0.00000 - 70 Torsion 5 1 4 6 -121.77929 0.00000 - 71 Torsion 5 1 6 8 89.53237 -0.00000 - 72 Torsion 5 4 1 6 121.77929 -0.00000 - 73 Torsion 5 4 1 7 66.75452 0.00000 - 74 Torsion 5 4 6 8 95.47253 -0.00000 - 75 Torsion 6 1 2 7 -121.77514 0.00000 - 76 Torsion 6 2 1 7 121.77514 -0.00000 - 77 Torsion 6 4 1 7 -55.02476 0.00000 - 78 Torsion 7 1 6 8 178.08551 0.00000 - 79 Torsion 7 2 6 8 -94.47285 -0.00000 - - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10808792 0.96578923 1.41142406 - 2 h 1.0000 -1.36956419 0.16194689 0.48392095 - 3 h 1.0000 -0.81231438 -3.18279550 -0.62667846 - 4 h 1.0000 1.34966819 -0.21182674 0.53895011 - 5 li 3.0000 2.10744588 0.98010247 -0.67980639 - 6 li 3.0000 -0.17253456 -1.26832150 0.10347006 - 7 li 3.0000 -1.72864199 1.50738038 -0.75743225 - 8 h 1.0000 -0.04457390 -3.28825331 -0.61139879 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9965365070 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1252651450 0.0641053391 0.0335620114 - - - Final and change from initial internal coordinates - -------------------------------------------------- - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Change - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92091 0.00467 - 2 Stretch 1 4 1.92081 0.00597 - 3 Stretch 1 5 2.89325 -0.01096 - 4 Stretch 1 6 2.60399 0.00172 - 5 Stretch 1 7 2.89324 -0.01116 - 6 Stretch 2 6 1.90349 -0.00299 - 7 Stretch 2 7 1.86550 0.00180 - 8 Stretch 3 8 0.77510 -0.08258 - 9 Stretch 4 5 1.86555 0.00103 - 10 Stretch 4 6 1.90340 -0.00260 - 11 Stretch 6 8 2.14652 -0.01797 - 12 Bend 1 2 6 85.82478 0.02270 - 13 Bend 1 2 7 99.64585 -0.76103 - 14 Bend 1 4 5 99.64777 -0.77147 - 15 Bend 1 4 6 85.83012 -0.02485 - 16 Bend 1 5 4 40.88209 0.45648 - 17 Bend 1 6 8 165.51623 6.58719 - 18 Bend 1 6 2 47.36820 0.11203 - 19 Bend 1 6 4 47.36552 0.15046 - 20 Bend 1 7 2 40.88498 0.42508 - 21 Bend 2 1 4 91.22349 -0.34326 - 22 Bend 2 1 5 100.64091 0.28253 - 23 Bend 2 1 6 46.80702 -0.13473 - 24 Bend 2 1 7 39.46916 0.33594 - 25 Bend 2 6 8 144.20666 5.20413 - 26 Bend 2 6 4 92.29953 0.15706 - 27 Bend 3 8 6 79.60022 1.01148 - 28 Bend 4 1 5 39.47015 0.31499 - 29 Bend 4 1 6 46.80436 -0.12562 - 30 Bend 4 1 7 100.63859 0.19772 - 31 Bend 4 6 8 123.42503 -4.22494 - 32 Bend 5 1 6 73.48076 0.57788 - 33 Bend 5 1 7 84.02714 0.35699 - 34 Bend 5 4 6 122.00625 1.07603 - 35 Bend 6 1 7 73.48050 0.52805 - 36 Bend 6 2 7 122.00301 0.92980 - 37 Torsion 1 2 6 8 166.75580 15.87770 - 38 Torsion 1 2 6 4 -16.59911 -0.36546 - 39 Torsion 1 4 6 8 -165.75047 -12.64540 - 40 Torsion 1 4 6 2 16.59984 0.35512 - 41 Torsion 1 5 4 6 91.10426 -0.29994 - 42 Torsion 1 6 8 3 135.24621 -34.96089 - 43 Torsion 1 6 2 7 98.77134 -0.85584 - 44 Torsion 1 6 4 5 -98.77700 0.89217 - 45 Torsion 1 7 2 6 -91.09609 0.26640 - 46 Torsion 2 1 4 5 105.34397 0.79088 - 47 Torsion 2 1 4 6 -16.43532 -0.28090 - 48 Torsion 2 1 5 4 -78.81452 0.78928 - 49 Torsion 2 1 6 8 -147.60544 -30.23204 - 50 Torsion 2 1 6 4 157.17024 -0.45603 - 51 Torsion 2 6 8 3 -2.38225 -76.36991 - 52 Torsion 2 6 1 4 -157.17024 0.45603 - 53 Torsion 2 6 1 5 -122.86219 0.15401 - 54 Torsion 2 6 1 7 -34.30905 0.21612 - 55 Torsion 2 6 4 5 -82.17715 1.24729 - 56 Torsion 2 7 1 4 78.81705 -0.67183 - 57 Torsion 2 7 1 5 114.77996 -0.24280 - 58 Torsion 2 7 1 6 40.27577 -0.73134 - 59 Torsion 3 8 6 4 -178.36475 -56.00155 - 60 Torsion 4 1 2 6 16.43458 0.28335 - 61 Torsion 4 1 2 7 -105.34056 -0.64817 - 62 Torsion 4 1 6 8 55.22431 -29.77601 - 63 Torsion 4 5 1 6 -40.27141 0.80995 - 64 Torsion 4 5 1 7 -114.77533 0.37492 - 65 Torsion 4 6 1 5 34.30806 -0.30202 - 66 Torsion 4 6 1 7 122.86119 -0.23991 - 67 Torsion 4 6 2 7 82.17224 -1.22130 - 68 Torsion 5 1 2 6 55.02458 0.46302 - 69 Torsion 5 1 2 7 -66.75056 -0.46850 - 70 Torsion 5 1 4 6 -121.77929 -1.07177 - 71 Torsion 5 1 6 8 89.53237 -30.07803 - 72 Torsion 5 4 1 6 121.77929 1.07177 - 73 Torsion 5 4 1 7 66.75452 0.57360 - 74 Torsion 5 4 6 8 95.47253 -11.75323 - 75 Torsion 6 1 2 7 -121.77514 -0.93151 - 76 Torsion 6 2 1 7 121.77514 0.93151 - 77 Torsion 6 4 1 7 -55.02476 -0.49817 - 78 Torsion 7 1 6 8 178.08551 -30.01592 - 79 Torsion 7 2 6 8 -94.47285 15.02185 - - ============================================================================== - internuclear distances - ------------------------------------------------------------------------------ - center one | center two | atomic units | angstroms - ------------------------------------------------------------------------------ - 6 li | 1 li | 4.92082 | 2.60399 - ------------------------------------------------------------------------------ - number of included internuclear distances: 1 - ============================================================================== - - - - - Task times cpu: 228.7s wall: 228.7s - - - NWChem Input Module - ------------------- - - - - - NWChem Nuclear Hessian and Frequency Analysis - --------------------------------------------- - - MetaGGA xc detected - - - NWChem Finite-difference Hessian - -------------------------------- - - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 228.9 - Time prior to 1st pass: 228.9 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343334671 -5.19D+01 3.33D-07 2.70D-12 229.5 - 4.14D-08 8.88D-13 - d= 0,ls=0.0,diis 2 -31.9343334671 9.01D-12 2.07D-07 6.93D-12 230.0 - 2.59D-08 2.18D-12 - - - Total DFT energy = -31.934333467108 - One electron energy = -78.897706831456 - Coulomb energy = 35.359511829656 - Exchange-Corr. energy = -8.392674972263 - Nuclear repulsion energy = 19.996536506955 - - Numeric. integr. density = 15.000000900873 - - Total iterative time = 1.1s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - - Saving state for dft with suffix hess - ./metagga_dat.movecs - - - initial hessian - - zero matrix - - - atom: 1 xyz: 1(+) wall time: 230.1 date: Tue Jan 27 11:08:09 2026 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 230.1 - Time prior to 1st pass: 230.1 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343318617 -5.19D+01 4.33D-05 5.64D-07 230.7 - 2.44D-05 6.07D-07 - d= 0,ls=0.0,diis 2 -31.9343321822 -3.20D-07 2.71D-05 1.55D-07 231.2 - 9.11D-06 1.25D-07 - d= 0,ls=0.0,diis 3 -31.9343322771 -9.49D-08 1.89D-05 6.79D-08 231.6 - 3.35D-06 4.66D-08 - d= 0,ls=0.0,diis 4 -31.9343323777 -1.01D-07 5.43D-06 3.64D-09 232.1 - 7.02D-07 8.73D-10 - d= 0,ls=0.0,diis 5 -31.9343323857 -7.92D-09 6.22D-07 5.07D-11 232.6 - 8.88D-08 2.05D-11 - - - Total DFT energy = -31.934332385659 - One electron energy = -78.896567498287 - Coulomb energy = 35.358945645666 - Exchange-Corr. energy = -8.392650963620 - Nuclear repulsion energy = 19.995940430583 - - Numeric. integr. density = 15.000000930607 - - Total iterative time = 2.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.214257 1.825077 2.667205 0.000216 -0.000012 0.000010 - 2 h -2.588101 0.306035 0.914478 0.000000 0.000000 0.000000 - 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000000 0.000000 - 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 - 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 - 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 1 xyz: 1(-) wall time: 233.9 date: Tue Jan 27 11:08:12 2026 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 233.9 - Time prior to 1st pass: 233.9 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343318749 -5.19D+01 4.33D-05 5.64D-07 234.5 - 2.44D-05 6.07D-07 - d= 0,ls=0.0,diis 2 -31.9343321958 -3.21D-07 2.71D-05 1.55D-07 235.0 - 9.11D-06 1.25D-07 - d= 0,ls=0.0,diis 3 -31.9343322909 -9.51D-08 1.89D-05 6.78D-08 235.5 - 3.35D-06 4.65D-08 - d= 0,ls=0.0,diis 4 -31.9343323913 -1.00D-07 5.43D-06 3.64D-09 236.0 - 7.00D-07 8.64D-10 - d= 0,ls=0.0,diis 5 -31.9343323992 -7.92D-09 6.20D-07 5.06D-11 236.5 - 8.73D-08 2.03D-11 - - - Total DFT energy = -31.934332399191 - One electron energy = -78.898845218046 - Coulomb energy = 35.360078376445 - Exchange-Corr. energy = -8.392700036868 - Nuclear repulsion energy = 19.997134479278 - - Numeric. integr. density = 15.000000867361 - - Total iterative time = 2.6s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.194257 1.825077 2.667205 -0.000214 -0.000002 -0.000017 - 2 h -2.588101 0.306035 0.914478 0.000000 0.000000 0.000000 - 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000000 0.000000 - 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 - 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 - 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 1 xyz: 2(+) wall time: 237.8 date: Tue Jan 27 11:08:16 2026 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 237.9 - Time prior to 1st pass: 237.9 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343320710 -5.19D+01 5.83D-05 4.83D-07 238.4 - 3.81D-05 6.53D-07 - d= 0,ls=0.0,diis 2 -31.9343324145 -3.44D-07 2.30D-05 1.45D-07 238.9 - 9.23D-06 1.25D-07 - d= 0,ls=0.0,diis 3 -31.9343325312 -1.17D-07 1.43D-05 5.44D-08 239.4 - 3.67D-06 4.55D-08 - d= 0,ls=0.0,diis 4 -31.9343326099 -7.87D-08 3.57D-06 2.45D-09 239.9 - 8.24D-07 1.59D-09 - d= 0,ls=0.0,diis 5 -31.9343326136 -3.72D-09 1.09D-06 9.17D-11 240.4 - 2.07D-07 5.07D-11 - - - Total DFT energy = -31.934332613632 - One electron energy = -78.886933052630 - Coulomb energy = 35.354145799616 - Exchange-Corr. energy = -8.392447339055 - Nuclear repulsion energy = 19.990901978437 - - Numeric. integr. density = 15.000001110620 - - Total iterative time = 2.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204257 1.835077 2.667205 -0.000003 0.000187 0.000092 - 2 h -2.588101 0.306035 0.914478 0.000000 0.000000 0.000000 - 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000000 0.000000 - 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 - 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 - 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 1 xyz: 2(-) wall time: 241.7 date: Tue Jan 27 11:08:20 2026 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 241.7 - Time prior to 1st pass: 241.7 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343318394 -5.19D+01 5.82D-05 4.84D-07 242.3 - 3.81D-05 6.53D-07 - d= 0,ls=0.0,diis 2 -31.9343321834 -3.44D-07 2.30D-05 1.45D-07 242.8 - 9.22D-06 1.25D-07 - d= 0,ls=0.0,diis 3 -31.9343323004 -1.17D-07 1.44D-05 5.44D-08 243.3 - 3.67D-06 4.55D-08 - d= 0,ls=0.0,diis 4 -31.9343323792 -7.88D-08 3.55D-06 2.43D-09 243.7 - 8.26D-07 1.58D-09 - d= 0,ls=0.0,diis 5 -31.9343323829 -3.69D-09 1.09D-06 9.12D-11 244.2 - 2.07D-07 5.05D-11 - - - Total DFT energy = -31.934332382878 - One electron energy = -78.908470356582 - Coulomb energy = 35.364872043003 - Exchange-Corr. energy = -8.392902796269 - Nuclear repulsion energy = 20.002168726971 - - Numeric. integr. density = 15.000000687450 - - Total iterative time = 2.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204257 1.815077 2.667205 0.000007 -0.000200 -0.000098 - 2 h -2.588101 0.306035 0.914478 0.000000 0.000000 0.000000 - 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000000 0.000000 - 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 - 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 - 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 1 xyz: 3(+) wall time: 245.5 date: Tue Jan 27 11:08:24 2026 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 245.6 - Time prior to 1st pass: 245.6 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343320778 -5.19D+01 7.04D-05 5.87D-07 246.1 - 4.98D-05 7.58D-07 - d= 0,ls=0.0,diis 2 -31.9343324670 -3.89D-07 3.19D-05 1.13D-07 246.6 - 8.27D-06 8.34D-08 - d= 0,ls=0.0,diis 3 -31.9343325228 -5.58D-08 1.89D-05 6.75D-08 247.1 - 4.21D-06 4.36D-08 - d= 0,ls=0.0,diis 4 -31.9343326300 -1.07D-07 4.40D-06 2.62D-09 247.6 - 8.49D-07 1.48D-09 - d= 0,ls=0.0,diis 5 -31.9343326345 -4.54D-09 6.54D-07 8.72D-11 248.1 - 1.31D-07 5.22D-11 - - - Total DFT energy = -31.934332634507 - One electron energy = -78.880821680382 - Coulomb energy = 35.351048618272 - Exchange-Corr. energy = -8.392336857076 - Nuclear repulsion energy = 19.987777284679 - - Numeric. integr. density = 15.000000773279 - - Total iterative time = 2.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204257 1.825077 2.677205 0.000015 0.000088 0.000180 - 2 h -2.588101 0.306035 0.914478 0.000000 0.000000 0.000000 - 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000000 0.000000 - 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 - 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 - 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 1 xyz: 3(-) wall time: 249.3 date: Tue Jan 27 11:08:28 2026 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 249.4 - Time prior to 1st pass: 249.4 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343319226 -5.19D+01 7.08D-05 5.87D-07 250.0 - 4.98D-05 7.58D-07 - d= 0,ls=0.0,diis 2 -31.9343323130 -3.90D-07 3.20D-05 1.13D-07 250.5 - 8.25D-06 8.30D-08 - d= 0,ls=0.0,diis 3 -31.9343323683 -5.52D-08 1.89D-05 6.72D-08 251.0 - 4.21D-06 4.34D-08 - d= 0,ls=0.0,diis 4 -31.9343324751 -1.07D-07 4.37D-06 2.55D-09 251.4 - 8.50D-07 1.44D-09 - d= 0,ls=0.0,diis 5 -31.9343324795 -4.41D-09 6.61D-07 8.74D-11 251.9 - 1.32D-07 5.23D-11 - - - Total DFT energy = -31.934332479546 - One electron energy = -78.914589779698 - Coulomb energy = 35.367974249359 - Exchange-Corr. energy = -8.393013090788 - Nuclear repulsion energy = 20.005296141582 - - Numeric. integr. density = 15.000001043086 - - Total iterative time = 2.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204257 1.825077 2.657205 -0.000012 -0.000101 -0.000185 - 2 h -2.588101 0.306035 0.914478 0.000000 0.000000 0.000000 - 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000000 0.000000 - 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 - 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 - 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 2 xyz: 1(+) wall time: 253.2 date: Tue Jan 27 11:08:32 2026 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 253.3 - Time prior to 1st pass: 253.3 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343317194 -5.19D+01 4.21D-05 4.00D-07 253.8 - 2.72D-05 3.76D-07 - d= 0,ls=0.0,diis 2 -31.9343319811 -2.62D-07 2.31D-05 1.21D-07 254.3 - 7.34D-06 1.02D-07 - d= 0,ls=0.0,diis 3 -31.9343320848 -1.04D-07 1.48D-05 3.62D-08 254.8 - 2.57D-06 2.49D-08 - d= 0,ls=0.0,diis 4 -31.9343321363 -5.15D-08 5.02D-06 3.31D-09 255.3 - 6.93D-07 1.09D-09 - d= 0,ls=0.0,diis 5 -31.9343321431 -6.77D-09 6.99D-07 5.19D-11 255.8 - 1.02D-07 1.45D-11 - - - Total DFT energy = -31.934332143062 - One electron energy = -78.905588342659 - Coulomb energy = 35.363830269080 - Exchange-Corr. energy = -8.392874511537 - Nuclear repulsion energy = 20.000300442054 - - Numeric. integr. density = 15.000000849500 - - Total iterative time = 2.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204257 1.825077 2.667205 -0.000094 -0.000024 -0.000030 - 2 h -2.578101 0.306035 0.914478 0.000269 -0.000053 0.000049 - 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000000 0.000000 - 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 - 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 - 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 2 xyz: 1(-) wall time: 257.1 date: Tue Jan 27 11:08:36 2026 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 257.1 - Time prior to 1st pass: 257.1 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343316568 -5.19D+01 4.19D-05 4.00D-07 257.7 - 2.71D-05 3.75D-07 - d= 0,ls=0.0,diis 2 -31.9343319171 -2.60D-07 2.28D-05 1.22D-07 258.2 - 7.37D-06 1.03D-07 - d= 0,ls=0.0,diis 3 -31.9343320222 -1.05D-07 1.45D-05 3.58D-08 258.7 - 2.56D-06 2.49D-08 - d= 0,ls=0.0,diis 4 -31.9343320729 -5.07D-08 4.97D-06 3.23D-09 259.2 - 6.87D-07 1.07D-09 - d= 0,ls=0.0,diis 5 -31.9343320795 -6.61D-09 7.00D-07 5.13D-11 259.6 - 1.01D-07 1.40D-11 - - - Total DFT energy = -31.934332079515 - One electron energy = -78.889824754936 - Coulomb energy = 35.355192827422 - Exchange-Corr. energy = -8.392474939479 - Nuclear repulsion energy = 19.992774787478 - - Numeric. integr. density = 15.000000970033 - - Total iterative time = 2.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204257 1.825077 2.667205 0.000095 0.000011 0.000024 - 2 h -2.598101 0.306035 0.914478 -0.000274 0.000051 -0.000045 - 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000000 0.000000 - 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 - 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 - 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 2 xyz: 2(+) wall time: 260.9 date: Tue Jan 27 11:08:39 2026 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 261.0 - Time prior to 1st pass: 261.0 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343317158 -5.19D+01 4.87D-05 4.01D-07 261.6 - 2.69D-05 3.28D-07 - d= 0,ls=0.0,diis 2 -31.9343320141 -2.98D-07 3.65D-05 9.17D-08 262.1 - 7.38D-06 5.39D-08 - d= 0,ls=0.0,diis 3 -31.9343320330 -1.88D-08 2.12D-05 6.83D-08 262.6 - 3.58D-06 4.10D-08 - d= 0,ls=0.0,diis 4 -31.9343321476 -1.15D-07 2.96D-06 1.95D-09 263.0 - 7.79D-07 1.38D-09 - d= 0,ls=0.0,diis 5 -31.9343321505 -2.96D-09 4.85D-07 6.76D-11 263.5 - 1.73D-07 5.20D-11 - - - Total DFT energy = -31.934332150526 - One electron energy = -78.898683093278 - Coulomb energy = 35.359888428841 - Exchange-Corr. energy = -8.392732187145 - Nuclear repulsion energy = 19.997194701056 - - Numeric. integr. density = 15.000001246750 - - Total iterative time = 2.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204257 1.825077 2.667205 -0.000040 -0.000060 -0.000019 - 2 h -2.588101 0.316035 0.914478 -0.000055 0.000265 -0.000055 - 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000000 0.000000 - 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 - 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 - 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 2 xyz: 2(-) wall time: 264.8 date: Tue Jan 27 11:08:43 2026 - - NWChem DFT Module ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 264.9 - Time prior to 1st pass: 264.9 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343316883 -5.19D+01 4.85D-05 4.01D-07 265.4 - 2.69D-05 3.28D-07 - d= 0,ls=0.0,diis 2 -31.9343319864 -2.98D-07 3.66D-05 9.12D-08 265.9 - 7.37D-06 5.36D-08 - d= 0,ls=0.0,diis 3 -31.9343320043 -1.79D-08 2.13D-05 6.84D-08 266.4 - 3.59D-06 4.10D-08 - d= 0,ls=0.0,diis 4 -31.9343321192 -1.15D-07 2.95D-06 1.92D-09 266.9 - 7.76D-07 1.35D-09 - d= 0,ls=0.0,diis 5 -31.9343321221 -2.92D-09 4.84D-07 6.81D-11 267.4 - 1.73D-07 5.28D-11 - - - Total DFT energy = -31.934332122141 - One electron energy = -78.896735573197 - Coulomb energy = 35.359138882202 - Exchange-Corr. energy = -8.392618577912 - Nuclear repulsion energy = 19.995883146766 - Numeric. integr. density = 15.000000529164 - Total iterative time = 2.5s - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204257 1.825077 2.667205 0.000043 0.000048 0.000014 - 2 h -2.588101 0.296035 0.914478 0.000049 -0.000267 0.000056 - 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000000 0.000000 - 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 - 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 - 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 2 xyz: 3(+) wall time: 268.6 date: Tue Jan 27 11:08:47 2026 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals Time after variat. SCF: 268.7 Time prior to 1st pass: 268.7 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343321996 -5.19D+01 4.97D-05 2.92D-07 269.3 - 2.35D-05 2.69D-07 - d= 0,ls=0.0,diis 2 -31.9343324276 -2.28D-07 3.45D-05 1.02D-07 269.8 - 8.15D-06 6.17D-08 - d= 0,ls=0.0,diis 3 -31.9343324884 -6.09D-08 2.06D-05 5.08D-08 270.2 - 3.79D-06 3.12D-08 - d= 0,ls=0.0,diis 4 -31.9343325704 -8.20D-08 3.12D-06 2.34D-09 270.7 - 6.44D-07 1.61D-09 - d= 0,ls=0.0,diis 5 -31.9343325742 -3.74D-09 4.33D-07 3.42D-11 271.2 - 1.32D-07 2.66D-11 - Total DFT energy = -31.934332574151 - One electron energy = -78.895320567272 - Coulomb energy = 35.358313303772 - Exchange-Corr. energy = -8.392588914637 - Nuclear repulsion energy = 19.995263603986 + Total DFT energy = -31.934165978144 + One electron energy = -78.891528048676 + Coulomb energy = 35.357197844750 + Exchange-Corr. energy = -8.392477526409 + Nuclear repulsion energy = 19.992641752191 - Numeric. integr. density = 15.000000989728 + Numeric. integr. density = 14.999995108979 - Total iterative time = 2.5s + Total iterative time = 2.3s -------------------------- Expectation value of S2: -------------------------- - = 0.7510 (Exact = 0.7500) - + = 0.7511 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -14862,63 +6880,45 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204257 1.825077 2.667205 -0.000034 -0.000008 -0.000063 - 2 h -2.588101 0.306035 0.924478 0.000043 -0.000055 0.000177 - 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000000 0.000000 - 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 - 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 - 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 2 xyz: 3(-) wall time: 272.5 date: Tue Jan 27 11:08:51 2026 + 1 li 0.018948 -1.783275 2.706570 0.000001 -0.000005 0.000012 + 2 h -2.594347 0.045749 0.994550 -0.000002 -0.000006 -0.000000 + 3 h -0.045571 5.922488 -1.947428 0.000002 -0.000015 -0.000034 + 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 + 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 + 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + + atom: 3 xyz: 1(-) wall time: 274.0 date: Fri Apr 8 13:04:38 2022 + - NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 272.6 - Time prior to 1st pass: 272.6 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343322270 -5.19D+01 4.97D-05 2.92D-07 273.1 - 2.35D-05 2.69D-07 - d= 0,ls=0.0,diis 2 -31.9343324555 -2.28D-07 3.47D-05 1.01D-07 273.6 - 8.16D-06 6.13D-08 - d= 0,ls=0.0,diis 3 -31.9343325154 -5.99D-08 2.07D-05 5.11D-08 274.1 - 3.79D-06 3.13D-08 - d= 0,ls=0.0,diis 4 -31.9343325980 -8.26D-08 3.13D-06 2.36D-09 274.6 - 6.44D-07 1.62D-09 - d= 0,ls=0.0,diis 5 -31.9343326018 -3.77D-09 4.41D-07 3.40D-11 275.1 - 1.32D-07 2.61D-11 + Time after variat. SCF: 274.2 + Time prior to 1st pass: 274.2 - Total DFT energy = -31.934332601751 - One electron energy = -78.900075472297 - Coulomb energy = 35.360701158062 - Exchange-Corr. energy = -8.392760647734 - Nuclear repulsion energy = 19.997802360217 + Total DFT energy = -31.934165976097 + One electron energy = -78.891508915496 + Coulomb energy = 35.357193363948 + Exchange-Corr. energy = -8.392500655288 + Nuclear repulsion energy = 19.992650230739 - Numeric. integr. density = 15.000000826530 + Numeric. integr. density = 14.999995106578 - Total iterative time = 2.5s + Total iterative time = 2.2s -------------------------- Expectation value of S2: -------------------------- - = 0.7510 (Exact = 0.7500) - + = 0.7511 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -14927,63 +6927,45 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204257 1.825077 2.667205 0.000036 -0.000004 0.000058 - 2 h -2.588101 0.306035 0.904478 -0.000050 0.000056 -0.000174 - 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000000 0.000000 - 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 - 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 - 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 3 xyz: 1(+) wall time: 276.3 date: Tue Jan 27 11:08:55 2026 + 1 li 0.018948 -1.783275 2.706570 0.000000 -0.000005 0.000012 + 2 h -2.594347 0.045749 0.994550 -0.000003 -0.000001 -0.000001 + 3 h -0.065571 5.922488 -1.947428 -0.000002 0.000004 0.000011 + 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 + 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 + 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + + atom: 3 xyz: 2(+) wall time: 279.2 date: Fri Apr 8 13:04:43 2022 + - NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 276.4 - Time prior to 1st pass: 276.4 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343139765 -5.19D+01 4.86D-05 3.12D-06 276.9 - 4.95D-05 3.11D-06 - d= 0,ls=0.0,diis 2 -31.9343157501 -1.77D-06 1.47D-05 7.42D-07 277.4 - 1.38D-05 7.53D-07 - d= 0,ls=0.0,diis 3 -31.9343164964 -7.46D-07 5.20D-06 1.19D-08 277.9 - 3.55D-06 1.06D-08 - d= 0,ls=0.0,diis 4 -31.9343165089 -1.25D-08 2.85D-06 1.36D-09 278.4 - 6.31D-07 7.82D-10 - d= 0,ls=0.0,diis 5 -31.9343165110 -2.05D-09 1.12D-06 1.26D-10 278.9 - 2.09D-07 7.37D-11 + Time after variat. SCF: 279.3 + Time prior to 1st pass: 279.3 - Total DFT energy = -31.934316510977 - One electron energy = -78.905343976691 - Coulomb energy = 35.363145593967 - Exchange-Corr. energy = -8.394105119710 - Nuclear repulsion energy = 20.001986991457 + Total DFT energy = -31.934163544843 + One electron energy = -78.888254469061 + Coulomb energy = 35.355592804498 + Exchange-Corr. energy = -8.392944399583 + Nuclear repulsion energy = 19.991442519304 - Numeric. integr. density = 15.000000938619 + Numeric. integr. density = 14.999995033873 - Total iterative time = 2.5s + Total iterative time = 3.6s -------------------------- Expectation value of S2: -------------------------- - = 0.7510 (Exact = 0.7500) - + = 0.7511 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -14992,63 +6974,45 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204257 1.825077 2.667205 0.000001 -0.000005 -0.000003 - 2 h -2.588101 0.306035 0.914478 -0.000005 0.000006 0.000003 - 3 h -1.525052 -6.014611 -1.184251 0.003410 -0.000460 0.000069 - 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 - 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 - 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 3 xyz: 1(-) wall time: 280.1 date: Tue Jan 27 11:08:59 2026 + 1 li 0.018948 -1.783275 2.706570 0.000000 -0.000006 0.000011 + 2 h -2.594347 0.045749 0.994550 -0.000004 -0.000010 0.000002 + 3 h -0.055571 5.932488 -1.947428 -0.000009 0.000483 0.001096 + 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 + 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 + 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + + atom: 3 xyz: 2(-) wall time: 285.6 date: Fri Apr 8 13:04:50 2022 + - NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 280.2 - Time prior to 1st pass: 280.2 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343143788 -5.19D+01 4.80D-05 3.04D-06 280.8 - 4.88D-05 3.04D-06 - d= 0,ls=0.0,diis 2 -31.9343161187 -1.74D-06 1.49D-05 7.24D-07 281.2 - 1.40D-05 7.35D-07 - d= 0,ls=0.0,diis 3 -31.9343168506 -7.32D-07 5.12D-06 1.14D-08 281.7 - 3.47D-06 1.01D-08 - d= 0,ls=0.0,diis 4 -31.9343168626 -1.20D-08 2.81D-06 1.32D-09 282.2 - 6.16D-07 7.57D-10 - d= 0,ls=0.0,diis 5 -31.9343168646 -2.00D-09 1.10D-06 1.21D-10 282.7 - 2.00D-07 7.08D-11 + Time after variat. SCF: 285.8 + Time prior to 1st pass: 285.8 - Total DFT energy = -31.934316864624 - One electron energy = -78.890098901327 - Coulomb energy = 35.355890974015 - Exchange-Corr. energy = -8.391252446897 - Nuclear repulsion energy = 19.991143509585 + Total DFT energy = -31.934163459524 + One electron energy = -78.894818119067 + Coulomb energy = 35.358818899500 + Exchange-Corr. energy = -8.392038628925 + Nuclear repulsion energy = 19.993874388968 - Numeric. integr. density = 15.000000859681 + Numeric. integr. density = 14.999995197884 - Total iterative time = 2.5s + Total iterative time = 3.7s -------------------------- Expectation value of S2: -------------------------- - = 0.7510 (Exact = 0.7500) - + = 0.7511 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -15057,59 +7021,45 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204257 1.825077 2.667205 0.000002 -0.000007 -0.000002 - 2 h -2.588101 0.306035 0.914478 -0.000002 -0.000007 -0.000000 - 3 h -1.545052 -6.014611 -1.184251 -0.003304 0.000440 -0.000074 - 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 - 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 - 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 3 xyz: 2(+) wall time: 284.0 date: Tue Jan 27 11:09:02 2026 + 1 li 0.018948 -1.783275 2.706570 0.000000 -0.000003 0.000012 + 2 h -2.594347 0.045749 0.994550 -0.000001 0.000003 -0.000003 + 3 h -0.055571 5.912488 -1.947428 0.000009 -0.000503 -0.001096 + 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 + 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 + 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + + atom: 3 xyz: 3(+) wall time: 292.2 date: Fri Apr 8 13:04:56 2022 + - NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 284.0 - Time prior to 1st pass: 284.0 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343325912 -5.19D+01 7.59D-05 2.64D-07 284.6 - 7.31D-05 2.70D-07 - d= 0,ls=0.0,diis 2 -31.9343327510 -1.60D-07 4.94D-06 1.30D-08 285.1 - 4.69D-06 1.34D-08 - d= 0,ls=0.0,diis 3 -31.9343327603 -9.28D-09 2.60D-06 3.06D-09 285.6 - 1.60D-06 2.84D-09 + Time after variat. SCF: 292.4 + Time prior to 1st pass: 292.4 - Total DFT energy = -31.934332760272 - One electron energy = -78.902429132152 - Coulomb energy = 35.361811558709 - Exchange-Corr. energy = -8.392543942363 - Nuclear repulsion energy = 19.998828755533 + Total DFT energy = -31.934150658495 + One electron energy = -78.899869361048 + Coulomb energy = 35.361188159843 + Exchange-Corr. energy = -8.393868580306 + Nuclear repulsion energy = 19.998399123015 - Numeric. integr. density = 15.000000891937 + Numeric. integr. density = 14.999994788017 - Total iterative time = 1.5s + Total iterative time = 3.6s -------------------------- Expectation value of S2: -------------------------- - = 0.7510 (Exact = 0.7500) - + = 0.7511 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -15118,59 +7068,45 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204257 1.825077 2.667205 0.000002 -0.000005 -0.000002 - 2 h -2.588101 0.306035 0.914478 -0.000004 -0.000002 0.000001 - 3 h -1.535052 -6.004611 -1.184251 -0.000452 0.000141 0.000012 - 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 - 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 - 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 3 xyz: 2(-) wall time: 286.8 date: Tue Jan 27 11:09:05 2026 + 1 li 0.018948 -1.783275 2.706570 0.000000 -0.000006 0.000011 + 2 h -2.594347 0.045749 0.994550 -0.000006 -0.000011 0.000003 + 3 h -0.055571 5.922488 -1.937428 -0.000022 0.001124 0.003063 + 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 + 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 + 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + + atom: 3 xyz: 3(-) wall time: 298.6 date: Fri Apr 8 13:05:03 2022 + - NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 286.9 - Time prior to 1st pass: 286.9 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343326407 -5.19D+01 7.62D-05 2.62D-07 287.5 - 7.35D-05 2.67D-07 - d= 0,ls=0.0,diis 2 -31.9343327991 -1.58D-07 4.81D-06 1.22D-08 287.9 - 4.56D-06 1.26D-08 - d= 0,ls=0.0,diis 3 -31.9343328077 -8.57D-09 2.56D-06 2.92D-09 288.4 - 1.59D-06 2.71D-09 + Time after variat. SCF: 298.8 + Time prior to 1st pass: 298.8 - Total DFT energy = -31.934332807710 - One electron energy = -78.892957848949 - Coulomb energy = 35.357199469634 - Exchange-Corr. energy = -8.392797272441 - Nuclear repulsion energy = 19.994222844045 + Total DFT energy = -31.934150995764 + One electron energy = -78.883246631494 + Coulomb energy = 35.353242746375 + Exchange-Corr. energy = -8.391127295009 + Nuclear repulsion energy = 19.986980184364 - Numeric. integr. density = 15.000000908125 + Numeric. integr. density = 14.999995492492 - Total iterative time = 1.5s + Total iterative time = 3.7s -------------------------- Expectation value of S2: -------------------------- - = 0.7510 (Exact = 0.7500) - + = 0.7511 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -15179,59 +7115,45 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204257 1.825077 2.667205 0.000001 -0.000007 -0.000002 - 2 h -2.588101 0.306035 0.914478 -0.000003 0.000001 0.000003 - 3 h -1.535052 -6.024611 -1.184251 0.000434 -0.000130 -0.000020 - 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 - 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 - 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 3 xyz: 3(+) wall time: 289.7 date: Tue Jan 27 11:09:08 2026 + 1 li 0.018948 -1.783275 2.706570 0.000000 -0.000004 0.000012 + 2 h -2.594347 0.045749 0.994550 0.000001 0.000003 -0.000004 + 3 h -0.055571 5.922488 -1.957428 0.000021 -0.001078 -0.002979 + 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 + 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 + 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + + atom: 4 xyz: 1(+) wall time: 305.3 date: Fri Apr 8 13:05:10 2022 + - NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 289.8 - Time prior to 1st pass: 289.8 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343332752 -5.19D+01 4.19D-05 2.19D-07 290.3 - 3.27D-05 2.21D-07 - d= 0,ls=0.0,diis 2 -31.9343333936 -1.18D-07 1.96D-06 2.88D-09 290.8 - 2.11D-06 3.12D-09 - d= 0,ls=0.0,diis 3 -31.9343333959 -2.32D-09 8.62D-07 7.53D-10 291.3 - 7.36D-07 7.56D-10 + Time after variat. SCF: 305.5 + Time prior to 1st pass: 305.5 - Total DFT energy = -31.934333395905 - One electron energy = -78.899480806586 - Coulomb energy = 35.360346716414 - Exchange-Corr. energy = -8.392705387676 - Nuclear repulsion energy = 19.997506081943 + Total DFT energy = -31.934164520772 + One electron energy = -78.883904365730 + Coulomb energy = 35.352993177929 + Exchange-Corr. energy = -8.392311634830 + Nuclear repulsion energy = 19.989058301859 - Numeric. integr. density = 15.000000742565 + Numeric. integr. density = 14.999994801676 - Total iterative time = 1.5s + Total iterative time = 3.6s -------------------------- Expectation value of S2: -------------------------- - = 0.7510 (Exact = 0.7500) - + = 0.7511 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -15240,59 +7162,45 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204257 1.825077 2.667205 0.000001 -0.000006 -0.000002 - 2 h -2.588101 0.306035 0.914478 -0.000004 -0.000001 0.000001 - 3 h -1.535052 -6.014611 -1.174251 0.000055 0.000018 0.000008 - 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 - 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 - 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 3 xyz: 3(-) wall time: 292.5 date: Tue Jan 27 11:09:11 2026 + 1 li 0.018948 -1.783275 2.706570 -0.000090 -0.000027 0.000037 + 2 h -2.594347 0.045749 0.994550 -0.000062 -0.000022 -0.000013 + 3 h -0.055571 5.922488 -1.947428 -0.000000 0.000000 0.000003 + 4 h 2.604897 0.097501 0.994082 0.000290 -0.000051 -0.000053 + 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 + 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + + atom: 4 xyz: 1(-) wall time: 312.1 date: Fri Apr 8 13:05:16 2022 + - NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 292.6 - Time prior to 1st pass: 292.6 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343332885 -5.19D+01 4.20D-05 2.20D-07 293.2 - 3.28D-05 2.22D-07 - d= 0,ls=0.0,diis 2 -31.9343334078 -1.19D-07 2.01D-06 3.27D-09 293.6 - 2.17D-06 3.50D-09 - d= 0,ls=0.0,diis 3 -31.9343334104 -2.60D-09 8.76D-07 8.58D-10 294.1 - 7.48D-07 8.61D-10 + Time after variat. SCF: 312.3 + Time prior to 1st pass: 312.3 - Total DFT energy = -31.934333410396 - One electron energy = -78.895883022675 - Coulomb energy = 35.358654796694 - Exchange-Corr. energy = -8.392636048310 - Nuclear repulsion energy = 19.995530863894 + Total DFT energy = -31.934164557903 + One electron energy = -78.899189260760 + Coulomb energy = 35.361427729092 + Exchange-Corr. energy = -8.392678451252 + Nuclear repulsion energy = 19.996275425016 - Numeric. integr. density = 15.000001057193 + Numeric. integr. density = 14.999995432435 - Total iterative time = 1.5s + Total iterative time = 3.8s -------------------------- Expectation value of S2: -------------------------- - = 0.7510 (Exact = 0.7500) - + = 0.7511 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -15301,63 +7209,45 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204257 1.825077 2.667205 0.000002 -0.000006 -0.000003 - 2 h -2.588101 0.306035 0.914478 -0.000003 -0.000001 0.000002 - 3 h -1.535052 -6.014611 -1.194251 -0.000077 -0.000014 -0.000017 - 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 - 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 - 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 4 xyz: 1(+) wall time: 295.4 date: Tue Jan 27 11:09:14 2026 + 1 li 0.018948 -1.783275 2.706570 0.000092 0.000018 -0.000014 + 2 h -2.594347 0.045749 0.994550 0.000057 0.000015 0.000012 + 3 h -0.055571 5.922488 -1.947428 -0.000000 -0.000002 -0.000003 + 4 h 2.584897 0.097501 0.994082 -0.000287 0.000043 0.000052 + 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 + 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + + atom: 4 xyz: 2(+) wall time: 318.8 date: Fri Apr 8 13:05:23 2022 + - NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 295.5 - Time prior to 1st pass: 295.5 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343315680 -5.19D+01 4.54D-05 4.07D-07 296.0 - 2.79D-05 3.80D-07 - d= 0,ls=0.0,diis 2 -31.9343318451 -2.77D-07 2.57D-05 1.02D-07 296.5 - 6.98D-06 7.80D-08 - d= 0,ls=0.0,diis 3 -31.9343319108 -6.57D-08 1.65D-05 4.67D-08 297.0 - 2.80D-06 2.92D-08 - d= 0,ls=0.0,diis 4 -31.9343319826 -7.18D-08 4.78D-06 2.85D-09 297.5 - 6.53D-07 9.67D-10 - d= 0,ls=0.0,diis 5 -31.9343319884 -5.86D-09 8.84D-07 6.98D-11 298.0 - 9.66D-08 1.31D-11 + Time after variat. SCF: 319.0 + Time prior to 1st pass: 319.0 - Total DFT energy = -31.934331988440 - One electron energy = -78.890485641146 - Coulomb energy = 35.355508259919 - Exchange-Corr. energy = -8.392501004857 - Nuclear repulsion energy = 19.993146397645 + Total DFT energy = -31.934164795921 + One electron energy = -78.889493205457 + Coulomb energy = 35.356293172944 + Exchange-Corr. energy = -8.392430944528 + Nuclear repulsion energy = 19.991466181121 - Numeric. integr. density = 15.000001060468 + Numeric. integr. density = 14.999995162878 - Total iterative time = 2.5s + Total iterative time = 3.7s -------------------------- Expectation value of S2: -------------------------- - = 0.7510 (Exact = 0.7500) - + = 0.7511 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -15366,63 +7256,45 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204257 1.825077 2.667205 -0.000077 0.000018 0.000018 - 2 h -2.588101 0.306035 0.914478 -0.000063 0.000029 -0.000014 - 3 h -1.535052 -6.014611 -1.184251 0.000002 -0.000002 -0.000005 - 4 h 2.560503 -0.400294 1.018468 0.000298 0.000043 -0.000052 - 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 - 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 4 xyz: 1(-) wall time: 299.3 date: Tue Jan 27 11:09:18 2026 + 1 li 0.018948 -1.783275 2.706570 -0.000046 -0.000067 0.000033 + 2 h -2.594347 0.045749 0.994550 0.000014 0.000018 0.000017 + 3 h -0.055571 5.922488 -1.947428 0.000002 -0.000009 -0.000011 + 4 h 2.594897 0.107501 0.994082 -0.000044 0.000241 0.000044 + 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 + 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + + atom: 4 xyz: 2(-) wall time: 325.5 date: Fri Apr 8 13:05:30 2022 + - NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 299.3 - Time prior to 1st pass: 299.3 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343314988 -5.19D+01 4.56D-05 4.08D-07 299.9 - 2.80D-05 3.81D-07 - d= 0,ls=0.0,diis 2 -31.9343317769 -2.78D-07 2.60D-05 1.02D-07 300.4 - 6.97D-06 7.76D-08 - d= 0,ls=0.0,diis 3 -31.9343318420 -6.51D-08 1.67D-05 4.71D-08 300.9 - 2.81D-06 2.91D-08 - d= 0,ls=0.0,diis 4 -31.9343319148 -7.27D-08 4.81D-06 2.91D-09 301.3 - 6.60D-07 9.77D-10 - d= 0,ls=0.0,diis 5 -31.9343319207 -5.97D-09 8.83D-07 7.02D-11 301.8 - 9.67D-08 1.33D-11 + Time after variat. SCF: 325.7 + Time prior to 1st pass: 325.7 - Total DFT energy = -31.934331920730 - One electron energy = -78.904935584297 - Coulomb energy = 35.363520006608 - Exchange-Corr. energy = -8.392849064619 - Nuclear repulsion energy = 19.999932721578 + Total DFT energy = -31.934164724152 + One electron energy = -78.893598585493 + Coulomb energy = 35.358127925773 + Exchange-Corr. energy = -8.392559882922 + Nuclear repulsion energy = 19.993865818490 - Numeric. integr. density = 15.000000757295 + Numeric. integr. density = 14.999995049840 - Total iterative time = 2.5s + Total iterative time = 3.6s -------------------------- Expectation value of S2: -------------------------- - = 0.7510 (Exact = 0.7500) - + = 0.7511 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -15431,63 +7303,45 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204257 1.825077 2.667205 0.000080 -0.000030 -0.000024 - 2 h -2.588101 0.306035 0.914478 0.000056 -0.000030 0.000017 - 3 h -1.535052 -6.014611 -1.184251 -0.000001 0.000003 -0.000003 - 4 h 2.540503 -0.400294 1.018468 -0.000307 -0.000046 0.000058 - 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 - 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 4 xyz: 2(+) wall time: 303.1 date: Tue Jan 27 11:09:22 2026 + 1 li 0.018948 -1.783275 2.706570 0.000047 0.000057 -0.000010 + 2 h -2.594347 0.045749 0.994550 -0.000019 -0.000025 -0.000018 + 3 h -0.055571 5.922488 -1.947428 -0.000003 0.000006 0.000011 + 4 h 2.594897 0.087501 0.994082 0.000048 -0.000249 -0.000047 + 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 + 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + + atom: 4 xyz: 3(+) wall time: 332.1 date: Fri Apr 8 13:05:36 2022 + - NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 303.2 - Time prior to 1st pass: 303.2 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343318615 -5.19D+01 4.52D-05 3.93D-07 303.7 - 2.60D-05 3.22D-07 - d= 0,ls=0.0,diis 2 -31.9343321444 -2.83D-07 3.34D-05 1.08D-07 304.2 - 7.60D-06 7.54D-08 - d= 0,ls=0.0,diis 3 -31.9343322076 -6.32D-08 1.94D-05 5.31D-08 304.7 - 3.35D-06 3.53D-08 - d= 0,ls=0.0,diis 4 -31.9343322916 -8.40D-08 3.73D-06 2.99D-09 305.2 - 8.78D-07 2.01D-09 - d= 0,ls=0.0,diis 5 -31.9343322963 -4.67D-09 3.78D-07 4.13D-11 305.7 - 1.54D-07 3.24D-11 + Time after variat. SCF: 332.2 + Time prior to 1st pass: 332.2 - Total DFT energy = -31.934332296277 - One electron energy = -78.900752008883 - Coulomb energy = 35.361025454628 - Exchange-Corr. energy = -8.392782242233 - Nuclear repulsion energy = 19.998176500211 + Total DFT energy = -31.934165115388 + One electron energy = -78.888896053682 + Coulomb energy = 35.355847549765 + Exchange-Corr. energy = -8.392403736277 + Nuclear repulsion energy = 19.991287124806 - Numeric. integr. density = 15.000001218925 + Numeric. integr. density = 14.999995607602 - Total iterative time = 2.5s + Total iterative time = 3.8s -------------------------- Expectation value of S2: -------------------------- - = 0.7510 (Exact = 0.7500) - + = 0.7511 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -15496,63 +7350,45 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204257 1.825077 2.667205 0.000051 -0.000079 -0.000024 - 2 h -2.588101 0.306035 0.914478 -0.000010 0.000022 -0.000012 - 3 h -1.535052 -6.014611 -1.184251 0.000003 -0.000003 -0.000006 - 4 h 2.550503 -0.390294 1.018468 0.000041 0.000237 -0.000037 - 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 - 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 4 xyz: 2(-) wall time: 306.9 date: Tue Jan 27 11:09:25 2026 + 1 li 0.018948 -1.783275 2.706570 0.000037 0.000005 -0.000049 + 2 h -2.594347 0.045749 0.994550 0.000010 0.000013 0.000017 + 3 h -0.055571 5.922488 -1.947428 -0.000001 0.000002 0.000006 + 4 h 2.594897 0.097501 1.004082 -0.000051 0.000040 0.000174 + 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 + 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + + atom: 4 xyz: 3(-) wall time: 338.8 date: Fri Apr 8 13:05:43 2022 + - NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 307.0 - Time prior to 1st pass: 307.0 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343318140 -5.19D+01 4.50D-05 3.92D-07 307.5 - 2.59D-05 3.22D-07 - d= 0,ls=0.0,diis 2 -31.9343320961 -2.82D-07 3.34D-05 1.08D-07 308.0 - 7.61D-06 7.55D-08 - d= 0,ls=0.0,diis 3 -31.9343321591 -6.30D-08 1.93D-05 5.30D-08 308.5 - 3.35D-06 3.54D-08 - d= 0,ls=0.0,diis 4 -31.9343322430 -8.39D-08 3.72D-06 2.95D-09 309.0 - 8.74D-07 1.98D-09 - d= 0,ls=0.0,diis 5 -31.9343322476 -4.60D-09 3.81D-07 4.12D-11 309.5 - 1.55D-07 3.27D-11 + Time after variat. SCF: 339.0 + Time prior to 1st pass: 339.0 - Total DFT energy = -31.934332247605 - One electron energy = -78.894659721262 - Coulomb energy = 35.357997511324 - Exchange-Corr. energy = -8.392568017159 - Nuclear repulsion energy = 19.994897979492 + Total DFT energy = -31.934165097845 + One electron energy = -78.894177800657 + Coulomb energy = 35.358563650235 + Exchange-Corr. energy = -8.392586292095 + Nuclear repulsion energy = 19.994035344672 - Numeric. integr. density = 15.000000559635 + Numeric. integr. density = 14.999994641103 - Total iterative time = 2.5s + Total iterative time = 3.7s -------------------------- Expectation value of S2: -------------------------- - = 0.7510 (Exact = 0.7500) - + = 0.7511 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -15561,648 +7397,45 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204257 1.825077 2.667205 -0.000047 0.000067 0.000018 - 2 h -2.588101 0.306035 0.914478 0.000002 -0.000023 0.000015 - 3 h -1.535052 -6.014611 -1.184251 -0.000002 0.000004 -0.000002 - 4 h 2.550503 -0.410294 1.018468 -0.000048 -0.000240 0.000042 - 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 - 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 4 xyz: 3(+) wall time: 310.8 date: Tue Jan 27 11:09:29 2026 + 1 li 0.018948 -1.783275 2.706570 -0.000035 -0.000014 0.000072 + 2 h -2.594347 0.045749 0.994550 -0.000015 -0.000020 -0.000018 + 3 h -0.055571 5.922488 -1.947428 0.000000 -0.000004 -0.000006 + 4 h 2.594897 0.097501 0.984082 0.000056 -0.000050 -0.000176 + 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 + 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + + atom: 5 xyz: 1(+) wall time: 345.4 date: Fri Apr 8 13:05:50 2022 + - NWChem DFT Module ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 310.8 - Time prior to 1st pass: 310.8 - Local filesystem for scratch_dir - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343322039 -5.19D+01 5.00D-05 2.93D-07 311.4 - 2.37D-05 2.70D-07 - d= 0,ls=0.0,diis 2 -31.9343324312 -2.27D-07 3.39D-05 1.05D-07 311.9 - 8.18D-06 6.51D-08 - d= 0,ls=0.0,diis 3 -31.9343324993 -6.81D-08 2.03D-05 4.85D-08 312.4 - 3.75D-06 3.02D-08 - d= 0,ls=0.0,diis 4 -31.9343325767 -7.75D-08 3.27D-06 2.50D-09 312.9 - 6.63D-07 1.71D-09 - d= 0,ls=0.0,diis 5 -31.9343325808 -4.03D-09 4.43D-07 3.29D-11 313.4 - 1.30D-07 2.52D-11 - - Total DFT energy = -31.934332580765 - One electron energy = -78.895014710617 - Coulomb energy = 35.358144816902 - Exchange-Corr. energy = -8.392581416063 - Nuclear repulsion energy = 19.995118729014 - - Numeric. integr. density = 15.000000993540 - - Total iterative time = 2.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204257 1.825077 2.667205 0.000034 -0.000017 -0.000061 - 2 h -2.588101 0.306035 0.914478 0.000004 -0.000016 0.000020 - 3 h -1.535052 -6.014611 -1.184251 0.000001 -0.000001 -0.000004 - 4 h 2.550503 -0.400294 1.028468 -0.000058 -0.000041 0.000174 - 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 - 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 4 xyz: 3(-) wall time: 314.6 date: Tue Jan 27 11:09:33 2026 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 314.7 - Time prior to 1st pass: 314.7 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343322597 -5.19D+01 5.00D-05 2.93D-07 315.3 - 2.37D-05 2.70D-07 - d= 0,ls=0.0,diis 2 -31.9343324874 -2.28D-07 3.41D-05 1.04D-07 315.8 - 8.18D-06 6.46D-08 - d= 0,ls=0.0,diis 3 -31.9343325545 -6.70D-08 2.04D-05 4.89D-08 316.3 - 3.75D-06 3.03D-08 - d= 0,ls=0.0,diis 4 -31.9343326326 -7.81D-08 3.28D-06 2.52D-09 316.7 - 6.64D-07 1.72D-09 - d= 0,ls=0.0,diis 5 -31.9343326367 -4.06D-09 4.49D-07 3.26D-11 317.2 - 1.30D-07 2.48D-11 - - - Total DFT energy = -31.934332636662 - One electron energy = -78.900380217359 - Coulomb energy = 35.360868913448 - Exchange-Corr. energy = -8.392768046300 - Nuclear repulsion energy = 19.997946713549 - - Numeric. integr. density = 15.000000821738 - - Total iterative time = 2.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204257 1.825077 2.667205 -0.000030 0.000004 0.000056 - 2 h -2.588101 0.306035 0.914478 -0.000011 0.000015 -0.000017 - 3 h -1.535052 -6.014611 -1.184251 -0.000000 0.000002 -0.000004 - 4 h 2.550503 -0.400294 1.008468 0.000053 0.000039 -0.000169 - 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 - 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 5 xyz: 1(+) wall time: 318.5 date: Tue Jan 27 11:09:37 2026 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 318.6 - Time prior to 1st pass: 318.6 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343327252 -5.19D+01 4.10D-05 1.86D-07 319.1 - 1.47D-05 1.80D-07 - d= 0,ls=0.0,diis 2 -31.9343328463 -1.21D-07 1.92D-05 6.45D-08 319.6 - 5.00D-06 4.68D-08 - d= 0,ls=0.0,diis 3 -31.9343329110 -6.47D-08 9.56D-06 1.65D-08 320.1 - 2.15D-06 1.05D-08 - d= 0,ls=0.0,diis 4 -31.9343329367 -2.57D-08 3.35D-06 1.27D-09 320.6 - 5.00D-07 4.93D-10 - d= 0,ls=0.0,diis 5 -31.9343329392 -2.42D-09 5.03D-07 4.91D-11 321.1 - 1.11D-07 2.37D-11 - - - Total DFT energy = -31.934332939154 - One electron energy = -78.883806567736 - Coulomb energy = 35.352626914748 - Exchange-Corr. energy = -8.392460705625 - Nuclear repulsion energy = 19.989307419459 - - Numeric. integr. density = 15.000000750867 - - Total iterative time = 2.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204257 1.825077 2.667205 -0.000030 -0.000014 0.000033 - 2 h -2.588101 0.306035 0.914478 -0.000007 -0.000005 0.000007 - 3 h -1.535052 -6.014611 -1.184251 -0.000000 0.000001 -0.000004 - 4 h 2.550503 -0.400294 1.018468 -0.000056 -0.000036 0.000042 - 5 li 3.992495 1.852125 -1.284648 0.000104 0.000060 -0.000087 - 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 5 xyz: 1(-) wall time: 322.3 date: Tue Jan 27 11:09:41 2026 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 322.4 - Time prior to 1st pass: 322.4 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343327541 -5.19D+01 4.10D-05 1.86D-07 323.0 - 1.47D-05 1.80D-07 - d= 0,ls=0.0,diis 2 -31.9343328758 -1.22D-07 1.91D-05 6.42D-08 323.4 - 4.99D-06 4.67D-08 - d= 0,ls=0.0,diis 3 -31.9343329401 -6.43D-08 9.57D-06 1.65D-08 323.9 - 2.15D-06 1.04D-08 - d= 0,ls=0.0,diis 4 -31.9343329658 -2.57D-08 3.36D-06 1.27D-09 324.5 - 5.01D-07 4.93D-10 - d= 0,ls=0.0,diis 5 -31.9343329682 -2.41D-09 4.96D-07 4.88D-11 325.0 - 1.11D-07 2.38D-11 - - - Total DFT energy = -31.934332968190 - One electron energy = -78.911615826013 - Coulomb energy = 35.366400366391 - Exchange-Corr. energy = -8.392889261097 - Nuclear repulsion energy = 20.003771752529 - - Numeric. integr. density = 15.000001048976 - - Total iterative time = 2.6s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204257 1.825077 2.667205 0.000033 0.000003 -0.000038 - 2 h -2.588101 0.306035 0.914478 -0.000000 0.000004 -0.000004 - 3 h -1.535052 -6.014611 -1.184251 0.000001 0.000000 -0.000004 - 4 h 2.550503 -0.400294 1.018468 0.000050 0.000033 -0.000037 - 5 li 3.972495 1.852125 -1.284648 -0.000102 -0.000057 0.000093 - 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 5 xyz: 2(+) wall time: 326.2 date: Tue Jan 27 11:09:45 2026 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 326.3 - Time prior to 1st pass: 326.3 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343326595 -5.19D+01 3.17D-05 2.14D-07 326.8 - 2.19D-05 2.21D-07 - d= 0,ls=0.0,diis 2 -31.9343327815 -1.22D-07 1.84D-05 7.50D-08 327.3 - 6.09D-06 6.46D-08 - d= 0,ls=0.0,diis 3 -31.9343328476 -6.60D-08 1.00D-05 1.90D-08 327.8 - 2.39D-06 1.45D-08 - d= 0,ls=0.0,diis 4 -31.9343328732 -2.56D-08 3.27D-06 1.78D-09 328.3 - 5.44D-07 8.50D-10 - d= 0,ls=0.0,diis 5 -31.9343328763 -3.10D-09 3.75D-07 2.31D-11 328.8 - 9.64D-08 1.59D-11 - - - Total DFT energy = -31.934332876300 - One electron energy = -78.890810849791 - Coulomb energy = 35.356111206791 - Exchange-Corr. energy = -8.392533564284 - Nuclear repulsion energy = 19.992900330985 - - Numeric. integr. density = 15.000000677085 - - Total iterative time = 2.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204257 1.825077 2.667205 0.000005 -0.000000 -0.000010 - 2 h -2.588101 0.306035 0.914478 0.000003 -0.000005 0.000015 - 3 h -1.535052 -6.014611 -1.184251 0.000001 0.000001 -0.000004 - 4 h 2.550503 -0.400294 1.018468 -0.000055 -0.000105 0.000080 - 5 li 3.982495 1.862125 -1.284648 0.000059 0.000109 -0.000075 - 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 5 xyz: 2(-) wall time: 330.1 date: Tue Jan 27 11:09:49 2026 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 330.1 - Time prior to 1st pass: 330.1 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343327652 -5.19D+01 3.18D-05 2.15D-07 330.7 - 2.20D-05 2.21D-07 - d= 0,ls=0.0,diis 2 -31.9343328877 -1.22D-07 1.85D-05 7.50D-08 331.2 - 6.09D-06 6.45D-08 - d= 0,ls=0.0,diis 3 -31.9343329535 -6.58D-08 1.02D-05 1.91D-08 331.7 - 2.39D-06 1.45D-08 - d= 0,ls=0.0,diis 4 -31.9343329793 -2.58D-08 3.31D-06 1.84D-09 332.2 - 5.50D-07 8.74D-10 - d= 0,ls=0.0,diis 5 -31.9343329825 -3.21D-09 3.72D-07 2.31D-11 332.6 - 9.58D-08 1.59D-11 - - - Total DFT energy = -31.934332982483 - One electron energy = -78.904592408905 - Coulomb energy = 35.362907559004 - Exchange-Corr. energy = -8.392816340564 - Nuclear repulsion energy = 20.000168207981 - - Numeric. integr. density = 15.000001130219 - - Total iterative time = 2.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204257 1.825077 2.667205 -0.000003 -0.000011 0.000005 - 2 h -2.588101 0.306035 0.914478 -0.000010 0.000004 -0.000011 - 3 h -1.535052 -6.014611 -1.184251 -0.000000 0.000000 -0.000004 - 4 h 2.550503 -0.400294 1.018468 0.000050 0.000102 -0.000075 - 5 li 3.982495 1.842125 -1.284648 -0.000058 -0.000107 0.000081 - 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 5 xyz: 3(+) wall time: 333.9 date: Tue Jan 27 11:09:52 2026 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 334.0 - Time prior to 1st pass: 334.0 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343326088 -5.19D+01 4.77D-05 2.31D-07 334.5 - 2.11D-05 2.43D-07 - d= 0,ls=0.0,diis 2 -31.9343327258 -1.17D-07 2.55D-05 9.65D-08 335.0 - 6.91D-06 7.18D-08 - d= 0,ls=0.0,diis 3 -31.9343328072 -8.14D-08 1.52D-05 2.74D-08 335.5 - 2.87D-06 1.84D-08 - d= 0,ls=0.0,diis 4 -31.9343328485 -4.14D-08 3.71D-06 2.49D-09 336.0 - 6.93D-07 1.33D-09 - d= 0,ls=0.0,diis 5 -31.9343328529 -4.41D-09 4.49D-07 3.37D-11 336.5 - 1.18D-07 2.67D-11 - - - Total DFT energy = -31.934332852950 - One electron energy = -78.906233256468 - Coulomb energy = 35.363774554717 - Exchange-Corr. energy = -8.392873314301 - Nuclear repulsion energy = 20.000999163102 - - Numeric. integr. density = 15.000000991243 - - Total iterative time = 2.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204257 1.825077 2.667205 0.000044 -0.000013 -0.000030 - 2 h -2.588101 0.306035 0.914478 -0.000008 0.000013 0.000011 - 3 h -1.535052 -6.014611 -1.184251 0.000001 0.000000 -0.000004 - 4 h 2.550503 -0.400294 1.018468 0.000052 0.000076 -0.000092 - 5 li 3.982495 1.852125 -1.274648 -0.000090 -0.000077 0.000131 - 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 5 xyz: 3(-) wall time: 337.8 date: Tue Jan 27 11:09:56 2026 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 337.8 - Time prior to 1st pass: 337.8 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343325592 -5.19D+01 4.77D-05 2.31D-07 338.4 - 2.11D-05 2.42D-07 - d= 0,ls=0.0,diis 2 -31.9343326758 -1.17D-07 2.53D-05 9.65D-08 338.9 - 6.90D-06 7.18D-08 - d= 0,ls=0.0,diis 3 -31.9343327575 -8.17D-08 1.50D-05 2.73D-08 339.3 - 2.87D-06 1.84D-08 - d= 0,ls=0.0,diis 4 -31.9343327986 -4.11D-08 3.65D-06 2.43D-09 339.9 - 6.89D-07 1.31D-09 - d= 0,ls=0.0,diis 5 -31.9343328029 -4.30D-09 4.56D-07 3.40D-11 340.3 - 1.17D-07 2.68D-11 - - - Total DFT energy = -31.934332802915 - One electron energy = -78.889174895997 - Coulomb energy = 35.355246790654 - Exchange-Corr. energy = -8.392476865126 - Nuclear repulsion energy = 19.992072167554 - - Numeric. integr. density = 15.000000825227 - - Total iterative time = 2.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204257 1.825077 2.667205 -0.000041 0.000001 0.000025 - 2 h -2.588101 0.306035 0.914478 0.000001 -0.000014 -0.000008 - 3 h -1.535052 -6.014611 -1.184251 -0.000000 0.000001 -0.000004 - 4 h 2.550503 -0.400294 1.018468 -0.000056 -0.000078 0.000097 - 5 li 3.982495 1.852125 -1.294648 0.000090 0.000079 -0.000125 - 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 6 xyz: 1(+) wall time: 341.6 date: Tue Jan 27 11:10:00 2026 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 341.7 - Time prior to 1st pass: 341.7 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343318347 -5.19D+01 5.94D-05 6.69D-07 342.2 - 4.76D-05 6.46D-07 - d= 0,ls=0.0,diis 2 -31.9343322288 -3.94D-07 3.21D-05 1.62D-07 342.7 - 9.55D-06 1.34D-07 - d= 0,ls=0.0,diis 3 -31.9343323243 -9.55D-08 2.14D-05 8.22D-08 343.2 - 3.87D-06 5.21D-08 - d= 0,ls=0.0,diis 4 -31.9343324515 -1.27D-07 5.63D-06 3.73D-09 343.7 - 8.24D-07 1.10D-09 - d= 0,ls=0.0,diis 5 -31.9343324592 -7.78D-09 1.06D-06 1.18D-10 344.1 - 2.43D-07 2.50D-11 - - - Total DFT energy = -31.934332459234 - One electron energy = -78.899408577813 - Coulomb energy = 35.360386170526 - Exchange-Corr. energy = -8.392714215517 - Nuclear repulsion energy = 19.997404163570 - - Numeric. integr. density = 15.000000842924 - - Total iterative time = 2.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204257 1.825077 2.667205 0.000016 -0.000017 -0.000009 - 2 h -2.588101 0.306035 0.914478 -0.000085 0.000053 0.000014 - 3 h -1.535052 -6.014611 -1.184251 -0.000006 -0.000021 -0.000012 - 4 h 2.550503 -0.400294 1.018468 -0.000110 -0.000056 -0.000018 - 5 li 3.982495 1.852125 -1.284648 -0.000010 -0.000018 0.000003 - 6 li -0.316043 -2.396780 0.195530 0.000200 0.000025 0.000018 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 6 xyz: 1(-) wall time: 345.4 date: Tue Jan 27 11:10:04 2026 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals Time after variat. SCF: 345.5 Time prior to 1st pass: 345.5 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343318964 -5.19D+01 5.94D-05 6.68D-07 346.0 - 4.76D-05 6.45D-07 - d= 0,ls=0.0,diis 2 -31.9343322900 -3.94D-07 3.21D-05 1.62D-07 346.5 - 9.54D-06 1.34D-07 - d= 0,ls=0.0,diis 3 -31.9343323853 -9.52D-08 2.14D-05 8.23D-08 347.0 - 3.87D-06 5.21D-08 - d= 0,ls=0.0,diis 4 -31.9343325125 -1.27D-07 5.62D-06 3.72D-09 347.5 - 8.23D-07 1.10D-09 - d= 0,ls=0.0,diis 5 -31.9343325203 -7.75D-09 1.06D-06 1.18D-10 347.9 - 2.44D-07 2.52D-11 - Total DFT energy = -31.934332520274 - One electron energy = -78.895987388908 - Coulomb energy = 35.358629222446 - Exchange-Corr. energy = -8.392635679534 - Nuclear repulsion energy = 19.995661325722 + Total DFT energy = -31.934165579990 + One electron energy = -78.878789261191 + Coulomb energy = 35.350886172830 + Exchange-Corr. energy = -8.392300540528 + Nuclear repulsion energy = 19.986038048899 - Numeric. integr. density = 15.000000960474 + Numeric. integr. density = 14.999995501158 - Total iterative time = 2.5s + Total iterative time = 3.6s -------------------------- Expectation value of S2: -------------------------- - = 0.7510 (Exact = 0.7500) - + = 0.7511 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -16211,63 +7444,45 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204257 1.825077 2.667205 -0.000013 0.000005 0.000005 - 2 h -2.588101 0.306035 0.914478 0.000078 -0.000055 -0.000011 - 3 h -1.535052 -6.014611 -1.184251 0.000007 0.000022 0.000004 - 4 h 2.550503 -0.400294 1.018468 0.000102 0.000050 0.000024 - 5 li 3.982495 1.852125 -1.284648 0.000012 0.000020 0.000001 - 6 li -0.336043 -2.396780 0.195530 -0.000192 -0.000012 -0.000018 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 6 xyz: 2(+) wall time: 349.2 date: Tue Jan 27 11:10:08 2026 + 1 li 0.018948 -1.783275 2.706570 -0.000028 0.000009 0.000046 + 2 h -2.594347 0.045749 0.994550 -0.000006 0.000000 0.000004 + 3 h -0.055571 5.922488 -1.947428 0.000000 -0.000001 0.000002 + 4 h 2.594897 0.097501 0.994082 -0.000039 0.000021 0.000027 + 5 li 3.691324 -2.300289 -1.347195 0.000083 -0.000053 -0.000077 + 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + + atom: 5 xyz: 1(-) wall time: 351.8 date: Fri Apr 8 13:05:56 2022 + - NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 349.3 - Time prior to 1st pass: 349.3 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343307619 -5.19D+01 7.61D-05 8.52D-07 349.9 - 6.00D-05 9.46D-07 - d= 0,ls=0.0,diis 2 -31.9343314414 -6.80D-07 2.19D-05 1.88D-07 350.3 - 1.18D-05 1.66D-07 - d= 0,ls=0.0,diis 3 -31.9343315943 -1.53D-07 1.55D-05 6.75D-08 350.8 - 4.83D-06 5.26D-08 - d= 0,ls=0.0,diis 4 -31.9343316884 -9.41D-08 6.13D-06 3.00D-09 351.3 - 9.20D-07 1.47D-09 - d= 0,ls=0.0,diis 5 -31.9343316933 -4.88D-09 1.25D-06 3.48D-10 351.8 - 2.89D-07 2.06D-10 + Time after variat. SCF: 352.0 + Time prior to 1st pass: 352.0 - Total DFT energy = -31.934331693267 - One electron energy = -78.910311088646 - Coulomb energy = 35.365986396126 - Exchange-Corr. energy = -8.392970411221 - Nuclear repulsion energy = 20.002963410475 + Total DFT energy = -31.934165556472 + One electron energy = -78.904304120082 + Coulomb energy = 35.363534415789 + Exchange-Corr. energy = -8.392689741644 + Nuclear repulsion energy = 19.999293889465 - Numeric. integr. density = 15.000000479907 + Numeric. integr. density = 14.999994716561 - Total iterative time = 2.5s + Total iterative time = 3.8s -------------------------- Expectation value of S2: -------------------------- - = 0.7510 (Exact = 0.7500) - + = 0.7511 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -16276,63 +7491,45 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204257 1.825077 2.667205 -0.000010 -0.000081 -0.000055 - 2 h -2.588101 0.306035 0.914478 0.000036 -0.000105 -0.000025 - 3 h -1.535052 -6.014611 -1.184251 0.000003 -0.000037 -0.000016 - 4 h 2.550503 -0.400294 1.018468 -0.000040 -0.000080 -0.000020 - 5 li 3.982495 1.852125 -1.284648 -0.000009 -0.000001 0.000007 - 6 li -0.326043 -2.386780 0.195530 0.000022 0.000353 0.000119 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 6 xyz: 2(-) wall time: 353.1 date: Tue Jan 27 11:10:12 2026 + 1 li 0.018948 -1.783275 2.706570 0.000029 -0.000019 -0.000023 + 2 h -2.594347 0.045749 0.994550 0.000001 -0.000008 -0.000004 + 3 h -0.055571 5.922488 -1.947428 -0.000000 -0.000002 -0.000001 + 4 h 2.594897 0.097501 0.994082 0.000043 -0.000029 -0.000029 + 5 li 3.671324 -2.300289 -1.347195 -0.000085 0.000056 0.000079 + 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + + atom: 5 xyz: 2(+) wall time: 358.6 date: Fri Apr 8 13:06:03 2022 + - NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 353.1 - Time prior to 1st pass: 353.1 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343308389 -5.19D+01 7.59D-05 8.52D-07 353.7 - 5.99D-05 9.47D-07 - d= 0,ls=0.0,diis 2 -31.9343315161 -6.77D-07 2.19D-05 1.89D-07 354.2 - 1.18D-05 1.66D-07 - d= 0,ls=0.0,diis 3 -31.9343316691 -1.53D-07 1.55D-05 6.80D-08 354.7 - 4.85D-06 5.30D-08 - d= 0,ls=0.0,diis 4 -31.9343317639 -9.48D-08 6.13D-06 3.05D-09 355.1 - 9.20D-07 1.50D-09 - d= 0,ls=0.0,diis 5 -31.9343317688 -4.95D-09 1.25D-06 3.52D-10 355.6 - 2.88D-07 2.09D-10 + Time after variat. SCF: 358.7 + Time prior to 1st pass: 358.7 - Total DFT energy = -31.934331768819 - One electron energy = -78.885156685672 - Coulomb energy = 35.353063632655 - Exchange-Corr. energy = -8.392380774867 - Nuclear repulsion energy = 19.990142059065 + Total DFT energy = -31.934165404307 + One electron energy = -78.900132372389 + Coulomb energy = 35.361422468900 + Exchange-Corr. energy = -8.392647849181 + Nuclear repulsion energy = 19.997192348362 - Numeric. integr. density = 15.000001302542 + Numeric. integr. density = 14.999995106852 - Total iterative time = 2.5s + Total iterative time = 3.7s -------------------------- Expectation value of S2: -------------------------- - = 0.7510 (Exact = 0.7500) - + = 0.7511 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -16341,63 +7538,45 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204257 1.825077 2.667205 0.000013 0.000069 0.000050 - 2 h -2.588101 0.306035 0.914478 -0.000041 0.000103 0.000027 - 3 h -1.535052 -6.014611 -1.184251 -0.000002 0.000039 0.000009 - 4 h 2.550503 -0.400294 1.018468 0.000034 0.000076 0.000026 - 5 li 3.982495 1.852125 -1.284648 0.000011 0.000004 -0.000002 - 6 li -0.326043 -2.406780 0.195530 -0.000016 -0.000343 -0.000119 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 6 xyz: 3(+) wall time: 356.9 date: Tue Jan 27 11:10:15 2026 + 1 li 0.018948 -1.783275 2.706570 0.000002 -0.000002 0.000014 + 2 h -2.594347 0.045749 0.994550 -0.000009 -0.000006 -0.000015 + 3 h -0.055571 5.922488 -1.947428 -0.000000 0.000001 0.000004 + 4 h 2.594897 0.097501 0.994082 0.000045 -0.000115 -0.000084 + 5 li 3.681324 -2.290289 -1.347195 -0.000056 0.000122 0.000091 + 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + + atom: 5 xyz: 2(-) wall time: 365.1 date: Fri Apr 8 13:06:09 2022 + - NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 357.0 - Time prior to 1st pass: 357.0 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343323171 -5.19D+01 6.24D-05 4.52D-07 357.5 - 4.34D-05 5.09D-07 - d= 0,ls=0.0,diis 2 -31.9343326660 -3.49D-07 4.09D-05 1.12D-07 358.0 - 9.85D-06 6.82D-08 - d= 0,ls=0.0,diis 3 -31.9343326754 -9.36D-09 2.63D-05 9.71D-08 358.5 - 4.78D-06 5.75D-08 - d= 0,ls=0.0,diis 4 -31.9343328374 -1.62D-07 2.73D-06 1.51D-09 359.0 - 5.29D-07 1.09D-09 - d= 0,ls=0.0,diis 5 -31.9343328397 -2.26D-09 4.36D-07 4.55D-11 359.5 - 1.40D-07 3.92D-11 + Time after variat. SCF: 365.3 + Time prior to 1st pass: 365.3 - Total DFT energy = -31.934332839706 - One electron energy = -78.898702557593 - Coulomb energy = 35.360123246266 - Exchange-Corr. energy = -8.392754308929 - Nuclear repulsion energy = 19.997000780549 + Total DFT energy = -31.934165383349 + One electron energy = -78.882952727926 + Coulomb energy = 35.352994286088 + Exchange-Corr. energy = -8.392342447625 + Nuclear repulsion energy = 19.988135506115 - Numeric. integr. density = 15.000001012791 + Numeric. integr. density = 14.999995116916 - Total iterative time = 2.5s + Total iterative time = 3.7s -------------------------- Expectation value of S2: -------------------------- - = 0.7510 (Exact = 0.7500) - + = 0.7511 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -16406,63 +7585,45 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204257 1.825077 2.667205 -0.000009 -0.000086 -0.000008 - 2 h -2.588101 0.306035 0.914478 0.000003 -0.000014 -0.000043 - 3 h -1.535052 -6.014611 -1.184251 0.000001 -0.000013 -0.000011 - 4 h 2.550503 -0.400294 1.018468 -0.000015 -0.000015 -0.000042 - 5 li 3.982495 1.852125 -1.284648 0.000009 0.000007 0.000000 - 6 li -0.326043 -2.396780 0.205530 0.000021 0.000124 0.000114 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 6 xyz: 3(-) wall time: 360.7 date: Tue Jan 27 11:10:19 2026 + 1 li 0.018948 -1.783275 2.706570 -0.000001 -0.000008 0.000009 + 2 h -2.594347 0.045749 0.994550 0.000004 -0.000002 0.000014 + 3 h -0.055571 5.922488 -1.947428 -0.000000 -0.000003 -0.000004 + 4 h 2.594897 0.097501 0.994082 -0.000040 0.000106 0.000081 + 5 li 3.681324 -2.310289 -1.347195 0.000053 -0.000119 -0.000088 + 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + + atom: 5 xyz: 3(+) wall time: 371.7 date: Fri Apr 8 13:06:16 2022 + - NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 360.8 - Time prior to 1st pass: 360.8 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343324229 -5.19D+01 6.27D-05 4.52D-07 361.3 - 4.35D-05 5.10D-07 - d= 0,ls=0.0,diis 2 -31.9343327697 -3.47D-07 4.11D-05 1.14D-07 361.8 - 9.86D-06 6.93D-08 - d= 0,ls=0.0,diis 3 -31.9343327801 -1.04D-08 2.64D-05 9.84D-08 362.3 - 4.77D-06 5.83D-08 - d= 0,ls=0.0,diis 4 -31.9343329442 -1.64D-07 2.76D-06 1.52D-09 362.8 - 5.35D-07 1.11D-09 - d= 0,ls=0.0,diis 5 -31.9343329465 -2.29D-09 4.28D-07 4.64D-11 363.3 - 1.43D-07 4.02D-11 + Time after variat. SCF: 371.9 + Time prior to 1st pass: 371.9 - Total DFT energy = -31.934332946517 - One electron energy = -78.896660337263 - Coulomb energy = 35.358873973497 - Exchange-Corr. energy = -8.392593885053 - Nuclear repulsion energy = 19.996047302302 + Total DFT energy = -31.934165353161 + One electron energy = -78.900327551305 + Coulomb energy = 35.361605542551 + Exchange-Corr. energy = -8.392695487524 + Nuclear repulsion energy = 19.997252143116 - Numeric. integr. density = 15.000000787611 + Numeric. integr. density = 14.999995124476 - Total iterative time = 2.5s + Total iterative time = 3.6s -------------------------- Expectation value of S2: -------------------------- - = 0.7510 (Exact = 0.7500) - + = 0.7511 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -16471,63 +7632,45 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204257 1.825077 2.667205 0.000012 0.000074 0.000004 - 2 h -2.588101 0.306035 0.914478 -0.000010 0.000013 0.000046 - 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000014 0.000003 - 4 h 2.550503 -0.400294 1.018468 0.000009 0.000011 0.000048 - 5 li 3.982495 1.852125 -1.284648 -0.000008 -0.000004 0.000004 - 6 li -0.326043 -2.396780 0.185530 -0.000015 -0.000114 -0.000115 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 7 xyz: 1(+) wall time: 364.5 date: Tue Jan 27 11:10:23 2026 + 1 li 0.018948 -1.783275 2.706570 0.000043 -0.000005 -0.000015 + 2 h -2.594347 0.045749 0.994550 -0.000009 -0.000019 0.000010 + 3 h -0.055571 5.922488 -1.947428 -0.000001 -0.000002 -0.000002 + 4 h 2.594897 0.097501 0.994082 0.000046 -0.000089 -0.000096 + 5 li 3.681324 -2.300289 -1.337195 -0.000079 0.000091 0.000132 + 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + + atom: 5 xyz: 3(-) wall time: 378.1 date: Fri Apr 8 13:06:22 2022 + - NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 364.6 - Time prior to 1st pass: 364.6 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343329304 -5.19D+01 4.35D-05 1.52D-07 365.2 - 1.35D-05 1.42D-07 - d= 0,ls=0.0,diis 2 -31.9343330533 -1.23D-07 2.07D-05 4.08D-08 365.6 - 3.77D-06 2.73D-08 - d= 0,ls=0.0,diis 3 -31.9343330881 -3.48D-08 1.02D-05 1.55D-08 366.1 - 1.97D-06 8.89D-09 - d= 0,ls=0.0,diis 4 -31.9343331141 -2.61D-08 3.05D-06 1.19D-09 366.6 - 5.26D-07 5.87D-10 - d= 0,ls=0.0,diis 5 -31.9343331162 -2.08D-09 4.50D-07 3.90D-11 367.1 - 1.03D-07 1.99D-11 + Time after variat. SCF: 378.3 + Time prior to 1st pass: 378.3 - Total DFT energy = -31.934333116215 - One electron energy = -78.908890967585 - Coulomb energy = 35.365056850816 - Exchange-Corr. energy = -8.392835595956 - Nuclear repulsion energy = 20.002336596510 + Total DFT energy = -31.934165316782 + One electron energy = -78.882759644376 + Coulomb energy = 35.352813236922 + Exchange-Corr. energy = -8.392295169468 + Nuclear repulsion energy = 19.988076260140 - Numeric. integr. density = 15.000000982327 + Numeric. integr. density = 14.999995120289 - Total iterative time = 2.5s + Total iterative time = 3.6s -------------------------- Expectation value of S2: -------------------------- - = 0.7510 (Exact = 0.7500) - + = 0.7511 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -16536,63 +7679,45 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204257 1.825077 2.667205 -0.000023 0.000012 -0.000039 - 2 h -2.588101 0.306035 0.914478 -0.000036 0.000010 -0.000013 - 3 h -1.535052 -6.014611 -1.184251 0.000002 0.000000 -0.000004 - 4 h 2.550503 -0.400294 1.018468 -0.000007 0.000002 0.000001 - 5 li 3.982495 1.852125 -1.284648 -0.000004 0.000004 -0.000001 - 6 li -0.326043 -2.396780 0.195530 0.000001 0.000015 -0.000007 - 7 li -3.256660 2.848536 -1.431339 0.000068 -0.000044 0.000067 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 7 xyz: 1(-) wall time: 368.4 date: Tue Jan 27 11:10:27 2026 + 1 li 0.018948 -1.783275 2.706570 -0.000042 -0.000005 0.000038 + 2 h -2.594347 0.045749 0.994550 0.000004 0.000011 -0.000010 + 3 h -0.055571 5.922488 -1.947428 0.000001 -0.000001 0.000002 + 4 h 2.594897 0.097501 0.994082 -0.000040 0.000079 0.000094 + 5 li 3.681324 -2.300289 -1.357195 0.000076 -0.000088 -0.000130 + 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + + atom: 6 xyz: 1(+) wall time: 384.6 date: Fri Apr 8 13:06:29 2022 + - NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 368.4 - Time prior to 1st pass: 368.4 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343329569 -5.19D+01 4.35D-05 1.52D-07 369.0 - 1.35D-05 1.42D-07 - d= 0,ls=0.0,diis 2 -31.9343330795 -1.23D-07 2.08D-05 4.11D-08 369.5 - 3.78D-06 2.75D-08 - d= 0,ls=0.0,diis 3 -31.9343331147 -3.51D-08 1.02D-05 1.56D-08 370.0 - 1.97D-06 8.92D-09 - d= 0,ls=0.0,diis 4 -31.9343331407 -2.61D-08 3.04D-06 1.18D-09 370.4 - 5.24D-07 5.84D-10 - d= 0,ls=0.0,diis 5 -31.9343331428 -2.08D-09 4.54D-07 3.94D-11 370.9 - 1.03D-07 2.00D-11 + Time after variat. SCF: 384.7 + Time prior to 1st pass: 384.7 - Total DFT energy = -31.934333142811 - One electron energy = -78.886517299687 - Coulomb energy = 35.353963210421 - Exchange-Corr. energy = -8.392514024220 - Nuclear repulsion energy = 19.990734970676 + Total DFT energy = -31.934165024986 + One electron energy = -78.891663745861 + Coulomb energy = 35.357271332007 + Exchange-Corr. energy = -8.392498170919 + Nuclear repulsion energy = 19.992725559787 - Numeric. integr. density = 15.000000824808 + Numeric. integr. density = 14.999995109586 - Total iterative time = 2.5s + Total iterative time = 3.7s -------------------------- Expectation value of S2: -------------------------- - = 0.7510 (Exact = 0.7500) - + = 0.7511 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -16601,63 +7726,45 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204257 1.825077 2.667205 0.000026 -0.000023 0.000034 - 2 h -2.588101 0.306035 0.914478 0.000029 -0.000012 0.000017 - 3 h -1.535052 -6.014611 -1.184251 -0.000001 0.000001 -0.000004 - 4 h 2.550503 -0.400294 1.018468 0.000001 -0.000005 0.000005 - 5 li 3.982495 1.852125 -1.284648 0.000005 -0.000001 0.000006 - 6 li -0.326043 -2.396780 0.195530 0.000006 -0.000005 0.000006 - 7 li -3.276660 2.848536 -1.431339 -0.000067 0.000044 -0.000060 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 7 xyz: 2(+) wall time: 372.2 date: Tue Jan 27 11:10:31 2026 + 1 li 0.018948 -1.783275 2.706570 0.000019 -0.000004 0.000011 + 2 h -2.594347 0.045749 0.994550 -0.000096 -0.000056 0.000017 + 3 h -0.055571 5.922488 -1.947428 -0.000004 -0.000001 0.000000 + 4 h 2.594897 0.097501 0.994082 -0.000094 0.000049 -0.000018 + 5 li 3.681324 -2.300289 -1.347195 -0.000009 0.000022 0.000002 + 6 li -0.013366 2.433125 0.175263 0.000192 0.000008 -0.000007 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + + atom: 6 xyz: 1(-) wall time: 391.1 date: Fri Apr 8 13:06:35 2022 + - NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 372.3 - Time prior to 1st pass: 372.3 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343325057 -5.19D+01 2.86D-05 2.43D-07 372.8 - 2.23D-05 2.53D-07 - d= 0,ls=0.0,diis 2 -31.9343326274 -1.22D-07 1.67D-05 9.42D-08 373.3 - 6.71D-06 8.07D-08 - d= 0,ls=0.0,diis 3 -31.9343327166 -8.92D-08 9.52D-06 1.94D-08 373.8 - 2.45D-06 1.49D-08 - d= 0,ls=0.0,diis 4 -31.9343327423 -2.57D-08 3.37D-06 1.75D-09 374.3 - 4.93D-07 7.08D-10 - d= 0,ls=0.0,diis 5 -31.9343327456 -3.23D-09 4.80D-07 2.81D-11 374.8 - 1.03D-07 1.62D-11 + Time after variat. SCF: 391.3 + Time prior to 1st pass: 391.3 - Total DFT energy = -31.934332745575 - One electron energy = -78.887369889707 - Coulomb energy = 35.354407766899 - Exchange-Corr. energy = -8.392482531640 - Nuclear repulsion energy = 19.991111908872 + Total DFT energy = -31.934165005054 + One electron energy = -78.891407805691 + Coulomb energy = 35.357140386659 + Exchange-Corr. energy = -8.392492488197 + Nuclear repulsion energy = 19.992594902176 - Numeric. integr. density = 15.000000642279 + Numeric. integr. density = 14.999995111926 - Total iterative time = 2.5s + Total iterative time = 3.8s -------------------------- Expectation value of S2: -------------------------- - = 0.7510 (Exact = 0.7500) - + = 0.7511 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -16666,63 +7773,45 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204257 1.825077 2.667205 0.000006 -0.000004 0.000000 - 2 h -2.588101 0.306035 0.914478 0.000026 -0.000121 0.000087 - 3 h -1.535052 -6.014611 -1.184251 0.000001 0.000000 -0.000004 - 4 h 2.550503 -0.400294 1.018468 -0.000010 -0.000005 0.000017 - 5 li 3.982495 1.852125 -1.284648 -0.000001 -0.000002 -0.000008 - 6 li -0.326043 -2.396780 0.195530 0.000022 -0.000005 0.000008 - 7 li -3.266660 2.858536 -1.431339 -0.000044 0.000136 -0.000097 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 7 xyz: 2(-) wall time: 376.0 date: Tue Jan 27 11:10:35 2026 + 1 li 0.018948 -1.783275 2.706570 -0.000018 -0.000006 0.000012 + 2 h -2.594347 0.045749 0.994550 0.000092 0.000050 -0.000018 + 3 h -0.055571 5.922488 -1.947428 0.000004 -0.000001 0.000000 + 4 h 2.594897 0.097501 0.994082 0.000097 -0.000056 0.000017 + 5 li 3.681324 -2.300289 -1.347195 0.000007 -0.000019 -0.000001 + 6 li -0.033366 2.433125 0.175263 -0.000194 0.000011 -0.000009 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + + atom: 6 xyz: 2(+) wall time: 397.8 date: Fri Apr 8 13:06:42 2022 + - NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 376.1 - Time prior to 1st pass: 376.1 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343325829 -5.19D+01 2.88D-05 2.43D-07 376.6 - 2.23D-05 2.54D-07 - d= 0,ls=0.0,diis 2 -31.9343327051 -1.22D-07 1.69D-05 9.44D-08 377.1 - 6.71D-06 8.09D-08 - d= 0,ls=0.0,diis 3 -31.9343327944 -8.93D-08 9.67D-06 1.95D-08 377.6 - 2.45D-06 1.49D-08 - d= 0,ls=0.0,diis 4 -31.9343328202 -2.58D-08 3.42D-06 1.81D-09 378.1 - 5.02D-07 7.33D-10 - d= 0,ls=0.0,diis 5 -31.9343328236 -3.34D-09 4.81D-07 2.79D-11 378.6 - 1.03D-07 1.63D-11 + Time after variat. SCF: 398.0 + Time prior to 1st pass: 398.0 - Total DFT energy = -31.934332823553 - One electron energy = -78.908045478266 - Coulomb energy = 35.364617272944 - Exchange-Corr. energy = -8.392867681029 - Nuclear repulsion energy = 20.001963062798 + Total DFT energy = -31.934164179210 + One electron energy = -78.878734283635 + Coulomb energy = 35.350590234180 + Exchange-Corr. energy = -8.392192190776 + Nuclear repulsion energy = 19.986172061020 - Numeric. integr. density = 15.000001157363 + Numeric. integr. density = 14.999995261898 - Total iterative time = 2.5s + Total iterative time = 3.8s -------------------------- Expectation value of S2: -------------------------- - = 0.7510 (Exact = 0.7500) - + = 0.7511 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -16731,63 +7820,45 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204257 1.825077 2.667205 -0.000003 -0.000007 -0.000005 - 2 h -2.588101 0.306035 0.914478 -0.000034 0.000121 -0.000086 - 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000001 -0.000004 - 4 h 2.550503 -0.400294 1.018468 0.000004 0.000002 -0.000011 - 5 li 3.982495 1.852125 -1.284648 0.000002 0.000005 0.000012 - 6 li -0.326043 -2.396780 0.195530 -0.000016 0.000015 -0.000008 - 7 li -3.266660 2.838536 -1.431339 0.000045 -0.000138 0.000106 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 7 xyz: 3(+) wall time: 379.8 date: Tue Jan 27 11:10:38 2026 + 1 li 0.018948 -1.783275 2.706570 0.000001 -0.000076 0.000067 + 2 h -2.594347 0.045749 0.994550 -0.000038 -0.000093 0.000024 + 3 h -0.055571 5.922488 -1.947428 0.000000 -0.000032 0.000007 + 4 h 2.594897 0.097501 0.994082 0.000038 -0.000091 0.000023 + 5 li 3.681324 -2.300289 -1.347195 0.000011 -0.000005 -0.000005 + 6 li -0.023366 2.443125 0.175263 -0.000002 0.000346 -0.000124 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + + atom: 6 xyz: 2(-) wall time: 404.5 date: Fri Apr 8 13:06:49 2022 + - NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 379.9 - Time prior to 1st pass: 379.9 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343325591 -5.19D+01 4.74D-05 2.37D-07 380.5 - 2.15D-05 2.48D-07 - d= 0,ls=0.0,diis 2 -31.9343326750 -1.16D-07 2.59D-05 1.01D-07 380.9 - 7.00D-06 7.50D-08 - d= 0,ls=0.0,diis 3 -31.9343327615 -8.65D-08 1.53D-05 2.79D-08 381.4 - 2.90D-06 1.87D-08 - d= 0,ls=0.0,diis 4 -31.9343328037 -4.22D-08 3.77D-06 2.57D-09 381.9 - 7.05D-07 1.37D-09 - d= 0,ls=0.0,diis 5 -31.9343328082 -4.56D-09 4.42D-07 3.44D-11 382.4 - 1.19D-07 2.69D-11 + Time after variat. SCF: 404.7 + Time prior to 1st pass: 404.7 - Total DFT energy = -31.934332808230 - One electron energy = -78.906742383730 - Coulomb energy = 35.364026835854 - Exchange-Corr. energy = -8.392880928772 - Nuclear repulsion energy = 20.001263668418 + Total DFT energy = -31.934164410235 + One electron energy = -78.904411468172 + Coulomb energy = 35.363856670832 + Exchange-Corr. energy = -8.392799283228 + Nuclear repulsion energy = 19.999189670333 - Numeric. integr. density = 15.000000996348 + Numeric. integr. density = 14.999994939090 - Total iterative time = 2.5s + Total iterative time = 3.6s -------------------------- Expectation value of S2: -------------------------- - = 0.7510 (Exact = 0.7500) - + = 0.7511 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -16796,63 +7867,45 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204257 1.825077 2.667205 -0.000042 -0.000000 -0.000033 - 2 h -2.588101 0.306035 0.914478 -0.000033 0.000090 -0.000096 - 3 h -1.535052 -6.014611 -1.184251 0.000002 0.000000 -0.000004 - 4 h 2.550503 -0.400294 1.018468 0.000005 0.000011 0.000013 - 5 li 3.982495 1.852125 -1.284648 0.000002 -0.000009 -0.000012 - 6 li -0.326043 -2.396780 0.195530 0.000003 0.000010 -0.000003 - 7 li -3.266660 2.848536 -1.421339 0.000064 -0.000102 0.000139 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 7 xyz: 3(-) wall time: 383.7 date: Tue Jan 27 11:10:42 2026 + 1 li 0.018948 -1.783275 2.706570 -0.000000 0.000067 -0.000044 + 2 h -2.594347 0.045749 0.994550 0.000034 0.000086 -0.000025 + 3 h -0.055571 5.922488 -1.947428 -0.000000 0.000029 -0.000006 + 4 h 2.594897 0.097501 0.994082 -0.000034 0.000084 -0.000025 + 5 li 3.681324 -2.300289 -1.347195 -0.000013 0.000007 0.000006 + 6 li -0.023366 2.423125 0.175263 0.000000 -0.000325 0.000108 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + + atom: 6 xyz: 3(+) wall time: 410.9 date: Fri Apr 8 13:06:55 2022 + - NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 383.7 - Time prior to 1st pass: 383.7 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343325365 -5.19D+01 4.74D-05 2.36D-07 384.3 - 2.15D-05 2.48D-07 - d= 0,ls=0.0,diis 2 -31.9343326520 -1.16D-07 2.58D-05 1.01D-07 384.8 - 7.00D-06 7.49D-08 - d= 0,ls=0.0,diis 3 -31.9343327388 -8.67D-08 1.52D-05 2.78D-08 385.3 - 2.89D-06 1.87D-08 - d= 0,ls=0.0,diis 4 -31.9343327807 -4.20D-08 3.71D-06 2.51D-09 385.8 - 7.01D-07 1.35D-09 - d= 0,ls=0.0,diis 5 -31.9343327852 -4.44D-09 4.48D-07 3.46D-11 386.2 - 1.18D-07 2.70D-11 + Time after variat. SCF: 411.1 + Time prior to 1st pass: 411.1 - Total DFT energy = -31.934332785165 - One electron energy = -78.888667898245 - Coulomb energy = 35.354995585604 - Exchange-Corr. energy = -8.392469306908 - Nuclear repulsion energy = 19.991808834385 + Total DFT energy = -31.934165418904 + One electron energy = -78.892695967818 + Coulomb energy = 35.357906236800 + Exchange-Corr. energy = -8.392577201275 + Nuclear repulsion energy = 19.993201513390 - Numeric. integr. density = 15.000000820808 + Numeric. integr. density = 14.999994863896 - Total iterative time = 2.5s + Total iterative time = 3.6s -------------------------- Expectation value of S2: -------------------------- - = 0.7510 (Exact = 0.7500) - + = 0.7511 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -16861,63 +7914,45 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204257 1.825077 2.667205 0.000044 -0.000011 0.000028 - 2 h -2.588101 0.306035 0.914478 0.000025 -0.000089 0.000099 - 3 h -1.535052 -6.014611 -1.184251 -0.000001 0.000001 -0.000004 - 4 h 2.550503 -0.400294 1.018468 -0.000010 -0.000014 -0.000007 - 5 li 3.982495 1.852125 -1.284648 0.000000 0.000012 0.000017 - 6 li -0.326043 -2.396780 0.195530 0.000003 -0.000000 0.000002 - 7 li -3.266660 2.848536 -1.441339 -0.000062 0.000101 -0.000130 - 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - - atom: 8 xyz: 1(+) wall time: 387.5 date: Tue Jan 27 11:10:46 2026 + 1 li 0.018948 -1.783275 2.706570 -0.000000 0.000076 0.000004 + 2 h -2.594347 0.045749 0.994550 0.000006 0.000008 -0.000044 + 3 h -0.055571 5.922488 -1.947428 -0.000000 0.000029 -0.000022 + 4 h 2.594897 0.097501 0.994082 -0.000006 0.000008 -0.000045 + 5 li 3.681324 -2.300289 -1.347195 0.000006 -0.000005 -0.000002 + 6 li -0.023366 2.433125 0.185263 0.000000 -0.000103 0.000115 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + + atom: 6 xyz: 3(-) wall time: 417.3 date: Fri Apr 8 13:07:02 2022 + - NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 387.6 - Time prior to 1st pass: 387.6 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343144685 -5.19D+01 4.06D-05 2.93D-06 388.1 - 4.11D-05 2.92D-06 - d= 0,ls=0.0,diis 2 -31.9343161444 -1.68D-06 1.47D-05 7.00D-07 388.6 - 1.38D-05 7.11D-07 - d= 0,ls=0.0,diis 3 -31.9343168539 -7.10D-07 5.27D-06 1.11D-08 389.1 - 3.46D-06 9.79D-09 - d= 0,ls=0.0,diis 4 -31.9343168655 -1.16D-08 2.86D-06 1.39D-09 389.6 - 6.12D-07 7.96D-10 - d= 0,ls=0.0,diis 5 -31.9343168677 -2.16D-09 1.05D-06 1.05D-10 390.1 - 1.89D-07 6.08D-11 + Time after variat. SCF: 417.5 + Time prior to 1st pass: 417.5 - Total DFT energy = -31.934316867672 - One electron energy = -78.891596192548 - Coulomb energy = 35.356615302957 - Exchange-Corr. energy = -8.391266158943 - Nuclear repulsion energy = 19.991930180861 + Total DFT energy = -31.934165317068 + One electron energy = -78.890349310012 + Coulomb energy = 35.356491429797 + Exchange-Corr. energy = -8.392411926280 + Nuclear repulsion energy = 19.992104489427 - Numeric. integr. density = 15.000000865700 + Numeric. integr. density = 14.999995351410 - Total iterative time = 2.5s + Total iterative time = 3.6s -------------------------- Expectation value of S2: -------------------------- - = 0.7510 (Exact = 0.7500) - + = 0.7511 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -16926,63 +7961,45 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204257 1.825077 2.667205 0.000001 -0.000007 -0.000002 - 2 h -2.588101 0.306035 0.914478 -0.000002 -0.000004 0.000001 - 3 h -1.535052 -6.014611 -1.184251 -0.003297 0.000465 -0.000064 - 4 h 2.550503 -0.400294 1.018468 -0.000006 -0.000008 0.000001 - 5 li 3.982495 1.852125 -1.284648 0.000002 0.000001 0.000001 - 6 li -0.326043 -2.396780 0.195530 -0.000001 -0.000006 -0.000004 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000003 - 8 h -0.074232 -6.213898 -1.155376 0.003304 -0.000442 0.000063 - - atom: 8 xyz: 1(-) wall time: 391.4 date: Tue Jan 27 11:10:50 2026 + 1 li 0.018948 -1.783275 2.706570 0.000001 -0.000085 0.000019 + 2 h -2.594347 0.045749 0.994550 -0.000011 -0.000016 0.000044 + 3 h -0.055571 5.922488 -1.947428 0.000000 -0.000031 0.000023 + 4 h 2.594897 0.097501 0.994082 0.000011 -0.000016 0.000043 + 5 li 3.681324 -2.300289 -1.347195 -0.000008 0.000007 0.000004 + 6 li -0.023366 2.433125 0.165263 -0.000002 0.000125 -0.000131 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + + atom: 7 xyz: 1(+) wall time: 423.8 date: Fri Apr 8 13:07:08 2022 + - NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 391.4 - Time prior to 1st pass: 391.4 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343140685 -5.19D+01 4.10D-05 3.00D-06 392.0 - 4.15D-05 2.99D-06 - d= 0,ls=0.0,diis 2 -31.9343157771 -1.71D-06 1.46D-05 7.18D-07 392.5 - 1.37D-05 7.29D-07 - d= 0,ls=0.0,diis 3 -31.9343165012 -7.24D-07 5.34D-06 1.16D-08 393.0 - 3.55D-06 1.02D-08 - d= 0,ls=0.0,diis 4 -31.9343165133 -1.21D-08 2.90D-06 1.43D-09 393.4 - 6.26D-07 8.21D-10 - d= 0,ls=0.0,diis 5 -31.9343165155 -2.21D-09 1.07D-06 1.10D-10 393.9 - 1.98D-07 6.36D-11 + Time after variat. SCF: 424.0 + Time prior to 1st pass: 424.0 - Total DFT energy = -31.934316515507 - One electron energy = -78.903844642437 - Coulomb energy = 35.362420607197 - Exchange-Corr. energy = -8.394091555558 - Nuclear repulsion energy = 20.001199075291 + Total DFT energy = -31.934165566386 + One electron energy = -78.904130379427 + Coulomb energy = 35.363448645996 + Exchange-Corr. energy = -8.392686545397 + Nuclear repulsion energy = 19.999202712441 - Numeric. integr. density = 15.000000932641 + Numeric. integr. density = 14.999994716852 - Total iterative time = 2.5s + Total iterative time = 3.6s -------------------------- Expectation value of S2: -------------------------- - = 0.7510 (Exact = 0.7500) - + = 0.7511 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -16991,61 +8008,45 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204257 1.825077 2.667205 0.000002 -0.000005 -0.000003 - 2 h -2.588101 0.306035 0.914478 -0.000005 0.000003 0.000002 - 3 h -1.535052 -6.014611 -1.184251 0.003403 -0.000484 0.000059 - 4 h 2.550503 -0.400294 1.018468 0.000001 0.000004 0.000005 - 5 li 3.982495 1.852125 -1.284648 0.000000 0.000002 0.000003 - 6 li -0.326043 -2.396780 0.195530 0.000007 0.000016 0.000003 - 7 li -3.266660 2.848536 -1.431339 0.000001 0.000000 0.000004 - 8 h -0.094232 -6.213898 -1.155376 -0.003409 0.000464 -0.000074 - - atom: 8 xyz: 2(+) wall time: 395.2 date: Tue Jan 27 11:10:54 2026 + 1 li 0.018948 -1.783275 2.706570 -0.000028 -0.000019 -0.000024 + 2 h -2.594347 0.045749 0.994550 -0.000042 -0.000027 -0.000027 + 3 h -0.055571 5.922488 -1.947428 0.000000 -0.000002 -0.000001 + 4 h 2.594897 0.097501 0.994082 -0.000001 -0.000008 -0.000004 + 5 li 3.681324 -2.300289 -1.347195 -0.000005 -0.000001 -0.000002 + 6 li -0.023366 2.433125 0.175263 -0.000008 0.000001 -0.000017 + 7 li -3.623066 -2.373263 -1.346610 0.000083 0.000054 0.000077 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + + atom: 7 xyz: 1(-) wall time: 430.2 date: Fri Apr 8 13:07:14 2022 + - NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 395.3 - Time prior to 1st pass: 395.3 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343325218 -5.19D+01 8.08D-05 3.84D-07 395.8 - 7.84D-05 3.92D-07 - d= 0,ls=0.0,diis 2 -31.9343327475 -2.26D-07 4.99D-06 3.71D-08 396.3 - 4.84D-06 3.73D-08 - d= 0,ls=0.0,diis 3 -31.9343327793 -3.18D-08 1.65D-06 3.46D-09 396.8 - 1.40D-06 3.44D-09 - d= 0,ls=0.0,diis 4 -31.9343327830 -3.71D-09 9.20D-07 7.90D-11 397.3 - 2.74D-07 4.98D-11 + Time after variat. SCF: 430.4 + Time prior to 1st pass: 430.4 - Total DFT energy = -31.934332783045 - One electron energy = -78.904340362015 - Coulomb energy = 35.362718376678 - Exchange-Corr. energy = -8.392921475536 - Nuclear repulsion energy = 20.000210677829 + Total DFT energy = -31.934165591495 + One electron energy = -78.878962123599 + Coulomb energy = 35.350971499142 + Exchange-Corr. energy = -8.392303717181 + Nuclear repulsion energy = 19.986128750142 - Numeric. integr. density = 15.000000902989 + Numeric. integr. density = 14.999995501130 - Total iterative time = 2.0s + Total iterative time = 3.6s -------------------------- Expectation value of S2: -------------------------- - = 0.7510 (Exact = 0.7500) - + = 0.7511 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -17054,61 +8055,45 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204257 1.825077 2.667205 0.000002 -0.000006 -0.000003 - 2 h -2.588101 0.306035 0.914478 -0.000002 -0.000004 -0.000000 - 3 h -1.535052 -6.014611 -1.184251 0.000429 -0.000088 -0.000006 - 4 h 2.550503 -0.400294 1.018468 -0.000002 -0.000002 0.000003 - 5 li 3.982495 1.852125 -1.284648 0.000000 0.000001 0.000003 - 6 li -0.326043 -2.396780 0.195530 0.000016 -0.000036 -0.000013 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000001 0.000003 - 8 h -0.084232 -6.203898 -1.155376 -0.000444 0.000134 0.000013 - - atom: 8 xyz: 2(-) wall time: 398.5 date: Tue Jan 27 11:10:57 2026 + 1 li 0.018948 -1.783275 2.706570 0.000029 0.000010 0.000046 + 2 h -2.594347 0.045749 0.994550 0.000037 0.000020 0.000026 + 3 h -0.055571 5.922488 -1.947428 -0.000000 -0.000001 0.000002 + 4 h 2.594897 0.097501 0.994082 0.000006 0.000000 0.000003 + 5 li 3.681324 -2.300289 -1.347195 0.000003 0.000003 0.000003 + 6 li -0.023366 2.433125 0.175263 0.000006 0.000021 0.000000 + 7 li -3.643066 -2.373263 -1.346610 -0.000081 -0.000053 -0.000076 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + + atom: 7 xyz: 2(+) wall time: 436.7 date: Fri Apr 8 13:07:21 2022 + - NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 398.6 - Time prior to 1st pass: 398.6 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343325174 -5.19D+01 8.04D-05 3.90D-07 399.2 - 7.81D-05 3.98D-07 - d= 0,ls=0.0,diis 2 -31.9343327465 -2.29D-07 4.98D-06 3.87D-08 399.7 - 4.83D-06 3.89D-08 - d= 0,ls=0.0,diis 3 -31.9343327798 -3.33D-08 1.64D-06 3.51D-09 400.2 - 1.40D-06 3.48D-09 - d= 0,ls=0.0,diis 4 -31.9343327836 -3.77D-09 9.04D-07 7.93D-11 400.7 - 2.73D-07 4.99D-11 + Time after variat. SCF: 436.9 + Time prior to 1st pass: 436.9 - Total DFT energy = -31.934332783601 - One electron energy = -78.891049328302 - Coulomb energy = 35.356293102141 - Exchange-Corr. energy = -8.392418793720 - Nuclear repulsion energy = 19.992842236280 + Total DFT energy = -31.934165396251 + One electron energy = -78.900385690430 + Coulomb energy = 35.361548239383 + Exchange-Corr. energy = -8.392651765864 + Nuclear repulsion energy = 19.997323820660 - Numeric. integr. density = 15.000000897062 + Numeric. integr. density = 14.999995098424 - Total iterative time = 2.0s + Total iterative time = 3.6s -------------------------- Expectation value of S2: -------------------------- - = 0.7510 (Exact = 0.7500) - + = 0.7511 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -17117,59 +8102,45 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204257 1.825077 2.667205 0.000001 -0.000006 -0.000002 - 2 h -2.588101 0.306035 0.914478 -0.000005 0.000002 0.000003 - 3 h -1.535052 -6.014611 -1.184251 -0.000448 0.000098 -0.000002 - 4 h 2.550503 -0.400294 1.018468 -0.000004 -0.000002 0.000003 - 5 li 3.982495 1.852125 -1.284648 0.000001 0.000002 0.000002 - 6 li -0.326043 -2.396780 0.195530 -0.000010 0.000045 0.000012 - 7 li -3.266660 2.848536 -1.431339 0.000001 -0.000000 0.000004 - 8 h -0.084232 -6.223898 -1.155376 0.000463 -0.000139 -0.000020 - - atom: 8 xyz: 3(+) wall time: 402.0 date: Tue Jan 27 11:11:00 2026 + 1 li 0.018948 -1.783275 2.706570 -0.000002 -0.000002 0.000013 + 2 h -2.594347 0.045749 0.994550 -0.000044 -0.000116 -0.000084 + 3 h -0.055571 5.922488 -1.947428 -0.000000 0.000001 0.000004 + 4 h 2.594897 0.097501 0.994082 0.000009 -0.000006 -0.000015 + 5 li 3.681324 -2.300289 -1.347195 0.000002 -0.000003 0.000011 + 6 li -0.023366 2.433125 0.175263 -0.000021 0.000002 -0.000013 + 7 li -3.633066 -2.363263 -1.346610 0.000055 0.000124 0.000092 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + + atom: 7 xyz: 2(-) wall time: 443.3 date: Fri Apr 8 13:07:27 2022 + - NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 402.0 - Time prior to 1st pass: 402.0 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343332748 -5.19D+01 4.14D-05 2.13D-07 402.6 - 3.20D-05 2.15D-07 - d= 0,ls=0.0,diis 2 -31.9343333899 -1.15D-07 1.78D-06 1.66D-09 403.1 - 1.94D-06 1.99D-09 - d= 0,ls=0.0,diis 3 -31.9343333914 -1.48D-09 8.41D-07 4.48D-10 403.6 - 7.16D-07 4.41D-10 + Time after variat. SCF: 443.5 + Time prior to 1st pass: 443.5 - Total DFT energy = -31.934333391401 - One electron energy = -78.899212909959 - Coulomb energy = 35.360232049776 - Exchange-Corr. energy = -8.392658505228 - Nuclear repulsion energy = 19.997305974010 + Total DFT energy = -31.934165369797 + One electron energy = -78.882700304982 + Coulomb energy = 35.352868974664 + Exchange-Corr. energy = -8.392338553661 + Nuclear repulsion energy = 19.988004514181 - Numeric. integr. density = 15.000000741094 + Numeric. integr. density = 14.999995125200 - Total iterative time = 1.5s + Total iterative time = 3.6s -------------------------- Expectation value of S2: -------------------------- - = 0.7510 (Exact = 0.7500) - + = 0.7511 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -17178,59 +8149,45 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204257 1.825077 2.667205 0.000002 -0.000006 -0.000002 - 2 h -2.588101 0.306035 0.914478 -0.000003 -0.000003 0.000001 - 3 h -1.535052 -6.014611 -1.184251 -0.000086 0.000003 -0.000010 - 4 h 2.550503 -0.400294 1.018468 -0.000002 -0.000002 0.000003 - 5 li 3.982495 1.852125 -1.284648 0.000001 0.000002 0.000003 - 6 li -0.326043 -2.396780 0.195530 0.000008 -0.000010 -0.000008 - 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000004 - 8 h -0.084232 -6.213898 -1.145376 0.000081 0.000016 0.000009 - - atom: 8 xyz: 3(-) wall time: 404.8 date: Tue Jan 27 11:11:03 2026 + 1 li 0.018948 -1.783275 2.706570 0.000003 -0.000008 0.000010 + 2 h -2.594347 0.045749 0.994550 0.000038 0.000107 0.000082 + 3 h -0.055571 5.922488 -1.947428 -0.000000 -0.000003 -0.000003 + 4 h 2.594897 0.097501 0.994082 -0.000004 -0.000002 0.000014 + 5 li 3.681324 -2.300289 -1.347195 -0.000004 0.000005 -0.000010 + 6 li -0.023366 2.433125 0.175263 0.000019 0.000019 -0.000003 + 7 li -3.633066 -2.383263 -1.346610 -0.000053 -0.000121 -0.000090 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + + atom: 7 xyz: 3(+) wall time: 449.8 date: Fri Apr 8 13:07:34 2022 + - NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 404.9 - Time prior to 1st pass: 404.9 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.85 25847176 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343332997 -5.19D+01 4.16D-05 2.13D-07 405.5 - 3.22D-05 2.15D-07 - d= 0,ls=0.0,diis 2 -31.9343334149 -1.15D-07 1.78D-06 1.69D-09 405.9 - 1.96D-06 2.00D-09 - d= 0,ls=0.0,diis 3 -31.9343334164 -1.51D-09 8.38D-07 4.34D-10 406.4 - 7.21D-07 4.32D-10 + Time after variat. SCF: 449.9 + Time prior to 1st pass: 449.9 - Total DFT energy = -31.934333416431 - One electron energy = -78.896151098532 - Coulomb energy = 35.358769925317 - Exchange-Corr. energy = -8.392683145434 - Nuclear repulsion energy = 19.995730902218 + Total DFT energy = -31.934165358178 + One electron energy = -78.900325472536 + Coulomb energy = 35.361604474677 + Exchange-Corr. energy = -8.392695442288 + Nuclear repulsion energy = 19.997251081968 - Numeric. integr. density = 15.000001058696 + Numeric. integr. density = 14.999995124967 - Total iterative time = 1.5s + Total iterative time = 3.6s -------------------------- Expectation value of S2: -------------------------- - = 0.7510 (Exact = 0.7500) - + = 0.7511 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -17239,178 +8196,507 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204257 1.825077 2.667205 0.000001 -0.000006 -0.000003 - 2 h -2.588101 0.306035 0.914478 -0.000004 0.000001 0.000002 - 3 h -1.535052 -6.014611 -1.184251 0.000064 0.000001 0.000001 - 4 h 2.550503 -0.400294 1.018468 -0.000003 -0.000001 0.000003 - 5 li 3.982495 1.852125 -1.284648 0.000001 0.000001 0.000002 - 6 li -0.326043 -2.396780 0.195530 -0.000002 0.000020 0.000007 - 7 li -3.266660 2.848536 -1.431339 0.000001 -0.000000 0.000004 - 8 h -0.084232 -6.213898 -1.165376 -0.000058 -0.000016 -0.000016 - + 1 li 0.018948 -1.783275 2.706570 -0.000042 -0.000005 -0.000015 + 2 h -2.594347 0.045749 0.994550 -0.000044 -0.000089 -0.000096 + 3 h -0.055571 5.922488 -1.947428 0.000001 -0.000002 -0.000002 + 4 h 2.594897 0.097501 0.994082 0.000009 -0.000019 0.000009 + 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000011 -0.000014 + 6 li -0.023366 2.433125 0.175263 -0.000002 0.000009 -0.000012 + 7 li -3.633066 -2.373263 -1.336610 0.000077 0.000093 0.000132 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + + atom: 7 xyz: 3(-) wall time: 456.3 date: Fri Apr 8 13:07:40 2022 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 456.4 + Time prior to 1st pass: 456.4 + + + Total DFT energy = -31.934165312174 + One electron energy = -78.882761725746 + Coulomb energy = 35.352814313788 + Exchange-Corr. energy = -8.392295216924 + Nuclear repulsion energy = 19.988077316708 + + Numeric. integr. density = 14.999995119800 + + Total iterative time = 3.7s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.018948 -1.783275 2.706570 0.000043 -0.000004 0.000038 + 2 h -2.594347 0.045749 0.994550 0.000038 0.000080 0.000095 + 3 h -0.055571 5.922488 -1.947428 -0.000001 -0.000001 0.000002 + 4 h 2.594897 0.097501 0.994082 -0.000004 0.000011 -0.000010 + 5 li 3.681324 -2.300289 -1.347195 -0.000002 -0.000009 0.000016 + 6 li -0.023366 2.433125 0.175263 -0.000000 0.000013 -0.000004 + 7 li -3.633066 -2.373263 -1.356610 -0.000074 -0.000090 -0.000130 + 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + + atom: 8 xyz: 1(+) wall time: 463.0 date: Fri Apr 8 13:07:47 2022 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 463.2 + Time prior to 1st pass: 463.2 + + + Total DFT energy = -31.934165982182 + One electron energy = -78.891623309633 + Coulomb energy = 35.357250115518 + Exchange-Corr. energy = -8.392502179177 + Nuclear repulsion energy = 19.992709391111 + + Numeric. integr. density = 14.999995105893 + + Total iterative time = 1.9s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.018948 -1.783275 2.706570 0.000002 -0.000005 0.000012 + 2 h -2.594347 0.045749 0.994550 -0.000003 -0.000005 0.000001 + 3 h -0.055571 5.922488 -1.947428 0.000002 0.000003 0.000011 + 4 h 2.594897 0.097501 0.994082 0.000002 -0.000003 -0.000002 + 5 li 3.681324 -2.300289 -1.347195 -0.000001 0.000001 0.000001 + 6 li -0.023366 2.433125 0.175263 -0.000004 0.000011 -0.000008 + 7 li -3.633066 -2.373263 -1.346610 0.000001 0.000001 0.000000 + 8 h -0.055396 6.437282 -0.576742 0.000001 -0.000004 -0.000015 + + atom: 8 xyz: 1(-) wall time: 467.7 date: Fri Apr 8 13:07:52 2022 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 467.9 + Time prior to 1st pass: 467.9 + + + Total DFT energy = -31.934165994100 + One electron energy = -78.891413972934 + Coulomb energy = 35.357141405522 + Exchange-Corr. energy = -8.392475992033 + Nuclear repulsion energy = 19.992582565344 + + Numeric. integr. density = 14.999995108476 + + Total iterative time = 1.9s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.018948 -1.783275 2.706570 -0.000001 -0.000005 0.000012 + 2 h -2.594347 0.045749 0.994550 -0.000002 -0.000002 -0.000001 + 3 h -0.055571 5.922488 -1.947428 -0.000002 -0.000015 -0.000034 + 4 h 2.594897 0.097501 0.994082 0.000003 -0.000005 0.000001 + 5 li 3.681324 -2.300289 -1.347195 -0.000001 0.000001 0.000001 + 6 li -0.023366 2.433125 0.175263 0.000002 0.000010 -0.000008 + 7 li -3.633066 -2.373263 -1.346610 0.000001 0.000001 0.000000 + 8 h -0.075396 6.437282 -0.576742 0.000000 0.000015 0.000031 + + atom: 8 xyz: 2(+) wall time: 472.7 date: Fri Apr 8 13:07:57 2022 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 472.9 + Time prior to 1st pass: 472.9 + + + Total DFT energy = -31.934163445207 + One electron energy = -78.883460117666 + Coulomb energy = 35.353309538710 + Exchange-Corr. energy = -8.391931752782 + Nuclear repulsion energy = 19.987918886532 + + Numeric. integr. density = 14.999995210101 + + Total iterative time = 3.6s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.018948 -1.783275 2.706570 0.000000 -0.000002 0.000012 + 2 h -2.594347 0.045749 0.994550 -0.000002 -0.000004 0.000000 + 3 h -0.055571 5.922488 -1.947428 0.000008 -0.000462 -0.001092 + 4 h 2.594897 0.097501 0.994082 0.000002 -0.000004 -0.000000 + 5 li 3.681324 -2.300289 -1.347195 -0.000000 0.000001 0.000000 + 6 li -0.023366 2.433125 0.175263 -0.000000 -0.000034 -0.000017 + 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000001 -0.000000 + 8 h -0.065396 6.447282 -0.576742 -0.000008 0.000505 0.001098 + + atom: 8 xyz: 2(-) wall time: 479.4 date: Fri Apr 8 13:08:04 2022 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 479.6 + Time prior to 1st pass: 479.6 + + + Total DFT energy = -31.934163522569 + One electron energy = -78.899617674479 + Coulomb energy = 35.361103611942 + Exchange-Corr. energy = -8.393050920335 + Nuclear repulsion energy = 19.997401460303 + + Numeric. integr. density = 14.999995022057 + + Total iterative time = 3.7s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.018948 -1.783275 2.706570 0.000001 -0.000008 0.000011 + 2 h -2.594347 0.045749 0.994550 -0.000003 -0.000003 -0.000001 + 3 h -0.055571 5.922488 -1.947428 -0.000008 0.000444 0.001092 + 4 h 2.594897 0.097501 0.994082 0.000003 -0.000004 -0.000001 + 5 li 3.681324 -2.300289 -1.347195 -0.000002 0.000001 0.000001 + 6 li -0.023366 2.433125 0.175263 -0.000001 0.000057 0.000000 + 7 li -3.633066 -2.373263 -1.346610 0.000002 0.000000 0.000001 + 8 h -0.065396 6.427282 -0.576742 0.000010 -0.000488 -0.001103 + + atom: 8 xyz: 3(+) wall time: 485.9 date: Fri Apr 8 13:08:10 2022 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 486.0 + Time prior to 1st pass: 486.0 + + + Total DFT energy = -31.934150992450 + One electron energy = -78.886773365879 + Coulomb energy = 35.354954008618 + Exchange-Corr. energy = -8.391164801579 + Nuclear repulsion energy = 19.988833166390 + + Numeric. integr. density = 14.999995321881 + + Total iterative time = 3.7s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.018948 -1.783275 2.706570 0.000000 -0.000004 0.000013 + 2 h -2.594347 0.045749 0.994550 0.000001 0.000007 -0.000004 + 3 h -0.055571 5.922488 -1.947428 0.000021 -0.001113 -0.002965 + 4 h 2.594897 0.097501 0.994082 -0.000002 0.000006 -0.000005 + 5 li 3.681324 -2.300289 -1.347195 0.000001 -0.000000 -0.000000 + 6 li -0.023366 2.433125 0.175263 -0.000001 0.000026 -0.000009 + 7 li -3.633066 -2.373263 -1.346610 -0.000001 -0.000001 -0.000001 + 8 h -0.065396 6.437282 -0.566742 -0.000020 0.001079 0.002971 + + atom: 8 xyz: 3(-) wall time: 492.4 date: Fri Apr 8 13:08:17 2022 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 492.6 + Time prior to 1st pass: 492.6 + + + Total DFT energy = -31.934150697923 + One electron energy = -78.896337567723 + Coulomb energy = 35.359475599219 + Exchange-Corr. energy = -8.393831458398 + Nuclear repulsion energy = 19.996542728980 + + Numeric. integr. density = 14.999994959203 + + Total iterative time = 3.7s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.018948 -1.783275 2.706570 0.000000 -0.000006 0.000011 + 2 h -2.594347 0.045749 0.994550 -0.000006 -0.000014 0.000004 + 3 h -0.055571 5.922488 -1.947428 -0.000022 0.001159 0.003050 + 4 h 2.594897 0.097501 0.994082 0.000007 -0.000014 0.000003 + 5 li 3.681324 -2.300289 -1.347195 -0.000003 0.000003 0.000002 + 6 li -0.023366 2.433125 0.175263 -0.000001 -0.000004 -0.000007 + 7 li -3.633066 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-0.0014 -0.0000 -0.0000 -0.0000 0.0474 -0.0093 0.0001 - 9 -0.0012 -0.0007 0.0000 0.0000 0.0000 -0.0062 -0.0002 -0.0005 - 10 -0.0037 -0.0012 -0.0004 -0.0007 0.0007 -0.0003 0.0001 0.0000 - 11 -0.0078 -0.0013 0.0004 -0.0003 0.0012 -0.0006 -0.0000 -0.0000 - 12 -0.0023 -0.0045 -0.0002 0.0014 0.0010 -0.0002 0.0000 -0.0000 - 13 -0.0010 0.0009 -0.0005 -0.0001 0.0001 0.0001 -0.0000 -0.0000 - 14 -0.0002 0.0005 0.0002 -0.0003 -0.0010 -0.0000 -0.0000 0.0000 - 15 0.0004 -0.0002 -0.0003 -0.0010 -0.0015 -0.0001 0.0000 0.0001 - 16 0.0019 0.0018 -0.0002 0.0019 -0.0000 -0.0004 0.0013 0.0005 - 17 0.0348 0.0119 0.0010 -0.0010 0.0005 -0.0011 -0.0041 -0.0015 - 18 0.0119 0.0115 -0.0007 0.0008 -0.0002 -0.0004 -0.0013 -0.0007 - 19 0.0010 -0.0007 0.0068 -0.0044 0.0063 -0.0001 -0.0000 -0.0000 - 20 -0.0010 0.0008 -0.0044 0.0137 -0.0101 -0.0000 0.0000 0.0000 - 21 0.0005 -0.0002 0.0063 -0.0101 0.0134 -0.0000 -0.0000 0.0000 - 22 -0.0011 -0.0004 -0.0001 -0.0000 -0.0000 0.3356 -0.0453 0.0069 - 23 -0.0041 -0.0013 -0.0000 0.0000 -0.0000 -0.0453 0.0137 0.0016 - 24 -0.0015 -0.0007 -0.0000 0.0000 0.0000 0.0069 0.0016 0.0013 + 1 0.0001 -0.0001 -0.0028 -0.0002 -0.0043 0.0001 -0.0000 -0.0000 + 2 -0.0072 0.0081 -0.0014 0.0003 -0.0001 -0.0000 0.0003 0.0001 + 3 0.0056 -0.0007 -0.0035 0.0002 -0.0027 -0.0000 0.0000 0.0001 + 4 -0.0036 0.0008 -0.0040 -0.0041 -0.0041 -0.0000 0.0000 0.0004 + 5 -0.0089 0.0012 -0.0023 -0.0111 -0.0085 -0.0001 -0.0000 0.0010 + 6 0.0024 -0.0044 -0.0026 -0.0083 -0.0095 0.0001 0.0000 -0.0004 + 7 0.0000 -0.0000 0.0000 -0.0000 0.0001 0.0002 0.0008 0.0022 + 8 -0.0031 0.0030 -0.0000 0.0002 -0.0001 0.0009 -0.0453 -0.1136 + 9 0.0007 -0.0023 -0.0002 0.0004 -0.0002 0.0023 -0.1092 -0.3007 + 10 0.0036 -0.0008 -0.0004 0.0006 0.0006 -0.0000 -0.0000 -0.0004 + 11 -0.0088 0.0012 -0.0004 -0.0002 -0.0015 0.0001 -0.0000 0.0010 + 12 0.0024 -0.0044 -0.0004 -0.0015 0.0010 -0.0001 0.0000 -0.0004 + 13 0.0012 0.0007 -0.0004 0.0003 0.0001 -0.0000 0.0001 0.0002 + 14 -0.0006 -0.0006 -0.0002 -0.0004 0.0010 -0.0000 0.0000 -0.0001 + 15 -0.0005 -0.0003 -0.0002 0.0010 -0.0015 0.0000 -0.0001 -0.0001 + 16 -0.0001 0.0001 -0.0007 -0.0020 -0.0001 -0.0003 0.0000 -0.0000 + 17 0.0336 -0.0115 -0.0010 -0.0008 -0.0002 0.0000 -0.0046 0.0015 + 18 -0.0115 0.0123 -0.0008 -0.0005 -0.0004 0.0000 -0.0009 -0.0001 + 19 -0.0010 -0.0008 0.0082 0.0054 0.0076 -0.0000 -0.0001 -0.0002 + 20 -0.0008 -0.0005 0.0054 0.0122 0.0091 0.0000 0.0000 -0.0002 + 21 -0.0002 -0.0004 0.0076 0.0091 0.0131 -0.0000 -0.0001 -0.0001 + 22 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0009 -0.0022 + 23 -0.0046 -0.0009 -0.0001 0.0000 -0.0001 -0.0009 0.0496 0.1101 + 24 0.0015 -0.0001 -0.0002 -0.0002 -0.0001 -0.0022 0.1101 0.3017 - finite difference derivative dipole; delta = 1.000000000000000E-002 + finite difference derivative dipole; delta = 1.0000000000000000E-002 X vector of derivative dipole (au) [debye/angstrom] - d_dipole_x/ = 0.2194 [ 1.0537] - d_dipole_x/ = 0.0032 [ 0.0153] - d_dipole_x/ = -0.0128 [ -0.0616] - d_dipole_x/ = -0.3979 [ -1.9111] - d_dipole_x/ = -0.2676 [ -1.2852] - d_dipole_x/ = 0.1731 [ 0.8312] - d_dipole_x/ = 0.0619 [ 0.2972] - d_dipole_x/ = 0.0584 [ 0.2806] - d_dipole_x/ = 0.0115 [ 0.0554] - d_dipole_x/ = -0.3036 [ -1.4583] - d_dipole_x/ = 0.2387 [ 1.1464] - d_dipole_x/ = -0.1046 [ -0.5026] - d_dipole_x/ = 0.4999 [ 2.4012] - d_dipole_x/ = -0.0266 [ -0.1278] - d_dipole_x/ = -0.0839 [ -0.4029] - d_dipole_x/ = 0.3899 [ 1.8725] - d_dipole_x/ = 0.0725 [ 0.3482] - d_dipole_x/ = -0.0073 [ -0.0350] - d_dipole_x/ = 0.5178 [ 2.4871] - d_dipole_x/ = -0.0082 [ -0.0393] - d_dipole_x/ = 0.0400 [ 0.1919] - d_dipole_x/ = 0.0139 [ 0.0667] - d_dipole_x/ = -0.0443 [ -0.2126] - d_dipole_x/ = -0.0154 [ -0.0741] + d_dipole_x/ = 0.2388 [ 1.1470] + d_dipole_x/ = 0.0006 [ 0.0030] + d_dipole_x/ = -0.0001 [ -0.0006] + d_dipole_x/ = -0.3709 [ -1.7813] + d_dipole_x/ = 0.2657 [ 1.2763] + d_dipole_x/ = 0.1561 [ 0.7496] + d_dipole_x/ = 0.0636 [ 0.3054] + d_dipole_x/ = 0.0009 [ 0.0043] + d_dipole_x/ = 0.0003 [ 0.0016] + d_dipole_x/ = -0.3645 [ -1.7510] + d_dipole_x/ = -0.2654 [ -1.2748] + d_dipole_x/ = -0.1504 [ -0.7225] + d_dipole_x/ = 0.5100 [ 2.4495] + d_dipole_x/ = 0.0159 [ 0.0762] + d_dipole_x/ = -0.0616 [ -0.2958] + d_dipole_x/ = 0.4138 [ 1.9877] + d_dipole_x/ = -0.0049 [ -0.0236] + d_dipole_x/ = -0.0008 [ -0.0037] + d_dipole_x/ = 0.5119 [ 2.4586] + d_dipole_x/ = -0.0122 [ -0.0585] + d_dipole_x/ = 0.0572 [ 0.2746] + d_dipole_x/ = 0.0360 [ 0.1730] + d_dipole_x/ = -0.0005 [ -0.0024] + d_dipole_x/ = -0.0007 [ -0.0033] Y vector of derivative dipole (au) [debye/angstrom] - d_dipole_y/ = -0.0008 [ -0.0041] - d_dipole_y/ = 0.2056 [ 0.9874] - d_dipole_y/ = -0.0262 [ -0.1259] - d_dipole_y/ = -0.0703 [ -0.3379] - d_dipole_y/ = -0.3725 [ -1.7892] - d_dipole_y/ = 0.2526 [ 1.2134] - d_dipole_y/ = 0.1217 [ 0.5847] - d_dipole_y/ = -0.0141 [ -0.0675] - d_dipole_y/ = -0.0142 [ -0.0681] - d_dipole_y/ = 0.0408 [ 0.1957] - d_dipole_y/ = -0.4596 [ -2.2077] - d_dipole_y/ = 0.2934 [ 1.4091] - d_dipole_y/ = -0.0793 [ -0.3810] - d_dipole_y/ = 0.3688 [ 1.7713] - d_dipole_y/ = -0.2054 [ -0.9866] - d_dipole_y/ = 0.0753 [ 0.3619] - d_dipole_y/ = 0.9195 [ 4.4165] - d_dipole_y/ = -0.0613 [ -0.2943] - d_dipole_y/ = 0.0464 [ 0.2227] - d_dipole_y/ = 0.3484 [ 1.6736] - d_dipole_y/ = -0.2198 [ -1.0556] - d_dipole_y/ = -0.1339 [ -0.6432] - d_dipole_y/ = 0.0151 [ 0.0725] - d_dipole_y/ = -0.0123 [ -0.0590] + d_dipole_y/ = 0.0006 [ 0.0030] + d_dipole_y/ = 0.1717 [ 0.8246] + d_dipole_y/ = 0.0176 [ 0.0848] + d_dipole_y/ = 0.0671 [ 0.3223] + d_dipole_y/ = -0.3579 [ -1.7191] + d_dipole_y/ = -0.2807 [ -1.3484] + d_dipole_y/ = 0.0034 [ 0.0162] + d_dipole_y/ = -0.0514 [ -0.2471] + d_dipole_y/ = -0.0421 [ -0.2022] + d_dipole_y/ = -0.0668 [ -0.3210] + d_dipole_y/ = -0.3645 [ -1.7507] + d_dipole_y/ = -0.2839 [ -1.3635] + d_dipole_y/ = 0.0653 [ 0.3137] + d_dipole_y/ = 0.3246 [ 1.5591] + d_dipole_y/ = 0.2177 [ 1.0456] + d_dipole_y/ = -0.0050 [ -0.0242] + d_dipole_y/ = 0.9311 [ 4.4724] + d_dipole_y/ = 0.0801 [ 0.3846] + d_dipole_y/ = -0.0614 [ -0.2949] + d_dipole_y/ = 0.3233 [ 1.5527] + d_dipole_y/ = 0.2189 [ 1.0513] + d_dipole_y/ = -0.0020 [ -0.0098] + d_dipole_y/ = 0.0634 [ 0.3044] + d_dipole_y/ = 0.0733 [ 0.3522] Z vector of derivative dipole (au) [debye/angstrom] - d_dipole_z/ = -0.0391 [ -0.1876] - d_dipole_z/ = -0.2168 [ -1.0412] - d_dipole_z/ = 0.6776 [ 3.2548] - d_dipole_z/ = 0.0617 [ 0.2964] - d_dipole_z/ = 0.2582 [ 1.2400] - d_dipole_z/ = -0.1840 [ -0.8838] - d_dipole_z/ = 0.0132 [ 0.0636] - d_dipole_z/ = 0.0067 [ 0.0322] - d_dipole_z/ = 0.0288 [ 0.1381] - d_dipole_z/ = 0.0060 [ 0.0286] - d_dipole_z/ = 0.2765 [ 1.3281] - d_dipole_z/ = -0.1908 [ -0.9162] - d_dipole_z/ = -0.0227 [ -0.1090] - d_dipole_z/ = -0.1965 [ -0.9439] - d_dipole_z/ = 0.1503 [ 0.7218] - d_dipole_z/ = 0.0129 [ 0.0618] - d_dipole_z/ = 0.0853 [ 0.4096] - d_dipole_z/ = 0.3259 [ 1.5653] - d_dipole_z/ = -0.0164 [ -0.0788] - d_dipole_z/ = -0.1970 [ -0.9460] - d_dipole_z/ = 0.1529 [ 0.7346] - d_dipole_z/ = -0.0152 [ -0.0728] - d_dipole_z/ = -0.0080 [ -0.0384] - d_dipole_z/ = 0.0285 [ 0.1371] + d_dipole_z/ = -0.0021 [ -0.0100] + d_dipole_z/ = 0.2167 [ 1.0407] + d_dipole_z/ = 0.7047 [ 3.3846] + d_dipole_z/ = 0.0338 [ 0.1625] + d_dipole_z/ = -0.2782 [ -1.3363] + d_dipole_z/ = -0.1855 [ -0.8911] + d_dipole_z/ = -0.0016 [ -0.0079] + d_dipole_z/ = -0.0318 [ -0.1526] + d_dipole_z/ = 0.0868 [ 0.4169] + d_dipole_z/ = -0.0287 [ -0.1378] + d_dipole_z/ = -0.2791 [ -1.3403] + d_dipole_z/ = -0.1855 [ -0.8909] + d_dipole_z/ = -0.0063 [ -0.0303] + d_dipole_z/ = 0.2013 [ 0.9667] + d_dipole_z/ = 0.1459 [ 0.7006] + d_dipole_z/ = 0.0011 [ 0.0053] + d_dipole_z/ = -0.1181 [ -0.5672] + d_dipole_z/ = 0.2874 [ 1.3805] + d_dipole_z/ = 0.0021 [ 0.0100] + d_dipole_z/ = 0.2011 [ 0.9662] + d_dipole_z/ = 0.1459 [ 0.7006] + d_dipole_z/ = 0.0013 [ 0.0063] + d_dipole_z/ = 0.0512 [ 0.2460] + d_dipole_z/ = -0.0038 [ -0.0183] triangle hessian written to ./metagga_dat.hess @@ -17418,30 +8704,30 @@ task dft frequencies Deleting state for dft with suffix hess ./metagga_dat.movecs - - - + + + Vibrational analysis via the FX method - + See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross - + Vib: Default input used - + Nuclear Hessian passed symmetry test - + ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- - Li 1 2.0425655D-01 1.8250770D+00 2.6672047D+00 7.0160000D+00 - H 2 -2.5881010D+00 3.0603524D-01 9.1447800D-01 1.0078250D+00 - H 3 -1.5350516D+00 -6.0146114D+00 -1.1842506D+00 1.0078250D+00 - H 4 2.5505031D+00 -4.0029450D-01 1.0184680D+00 1.0078250D+00 - Li 5 3.9824952D+00 1.8521251D+00 -1.2846478D+00 7.0160000D+00 - Li 6 -3.2604304D-01 -2.3967801D+00 1.9553006D-01 7.0160000D+00 - Li 7 -3.2666597D+00 2.8485359D+00 -1.4313394D+00 7.0160000D+00 - H 8 -8.4232464D-02 -6.2138977D+00 -1.1553762D+00 1.0078250D+00 + Li 1 1.8948113D-02 -1.7832747D+00 2.7065704D+00 7.0160000D+00 + H 2 -2.5943471D+00 4.5749060D-02 9.9454972D-01 1.0078250D+00 + H 3 -5.5571292D-02 5.9224883D+00 -1.9474277D+00 1.0078250D+00 + H 4 2.5948967D+00 9.7501026D-02 9.9408181D-01 1.0078250D+00 + Li 5 3.6813240D+00 -2.3002893D+00 -1.3471953D+00 7.0160000D+00 + Li 6 -2.3366057D-02 2.4331251D+00 1.7526268D-01 7.0160000D+00 + Li 7 -3.6330660D+00 -2.3732626D+00 -1.3466103D+00 7.0160000D+00 + H 8 -6.5396078D-02 6.4372821D+00 -5.7674247D-01 1.0078250D+00 -------------------------------------------------------------------------- @@ -17454,56 +8740,56 @@ task dft frequencies 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- - 1 3.06951D+00 - 2 -7.11956D-02 2.76150D+00 - 3 1.95231D-01 1.35083D+00 2.59589D+00 - 4 -3.54867D+00 -6.50370D-01 -1.02376D+00 2.69041D+01 - 5 -1.56213D+00 -2.03879D+00 -6.11492D-01 -5.17018D+00 2.63959D+01 - 6 -1.31035D+00 -8.73118D-02 -2.28972D+00 4.63017D+00 -5.54001D+00 1.74381D+01 - 7 -1.30125D-02 3.00619D-02 -1.65475D-02 -1.93652D-01 6.38922D-01 1.83061D-01 3.33095D+02 - 8 8.14885D-03 3.26007D-02 -1.12420D-03 -5.33862D-02 -1.63284D-01 -9.80456D-02 -4.43092D+01 1.34278D+01 - 9 -9.86442D-03 1.12098D-02 1.27917D-02 -5.08459D-02 -2.61088D-03 -1.47582D-02 6.80165D+00 1.59795D+00 1.23668D+00 - 10 -2.94326D+00 9.05386D-01 7.89167D-01 -5.89012D+00 2.91801D+00 -1.50926D+00 1.69268D-01 -2.34437D-01 -8.18208D-02 3.00141D+01 - 11 1.83520D+00 -2.73225D+00 -7.88951D-01 -5.86334D-01 2.21695D+00 -1.33589D+00 2.33552D-01 -3.43777D-01 -1.59745D-01 4.41536D+00 - 12 1.20269D+00 -4.00312D-01 -2.20293D+00 7.85263D-01 -1.57601D+00 1.79941D+00 6.54177D-02 -1.77569D-01 -3.43053D-02 -5.47758D+00 - 13 -4.52965D-01 -1.20111D-01 5.10852D-01 -1.16692D-01 -1.57974D-01 1.93173D-01 -2.77759D-02 1.27424D-02 1.15793D-02 -1.98856D+00 - 14 5.82604D-02 7.59719D-02 -1.05072D-01 2.50889D-01 -1.60144D-01 4.88528D-01 1.87306D-02 1.09296D-02 5.02788D-03 -1.98209D+00 - 15 6.08616D-01 -1.00470D-01 -3.86210D-01 -1.65670D-01 5.19680D-01 3.53689D-01 2.08492D-02 -1.00411D-02 8.85734D-03 2.03403D+00 - 16 2.09803D-01 -1.54448D-01 -9.76435D-02 -3.05664D+00 2.04091D+00 4.64529D-01 -2.41763D-01 -8.12062D-01 -3.18066D-01 -3.98163D+00 - 17 -1.61309D-01 -1.06365D+00 -7.51192D-01 1.44951D+00 -3.91211D+00 -9.70609D-01 8.64705D-02 -1.41707D+00 -4.63010D-01 -1.38843D+00 - 18 -1.49335D-01 -1.13334D+00 -8.29494D-02 2.29078D-01 -5.08070D-01 -1.67149D+00 9.19240D-03 -5.19215D-01 -2.77689D-01 -4.42544D-01 - 19 -3.54126D-01 2.47583D-01 -5.22241D-01 -1.20862D+00 4.17078D-01 -5.59012D-01 4.84995D-02 -5.54555D-03 1.50027D-03 -1.52274D-01 - 20 6.90388D-02 2.12412D-02 3.69166D-02 1.11695D+00 -4.56768D+00 3.25252D+00 1.03215D-02 -1.84348D-02 7.27399D-03 -2.74003D-01 - 21 -6.12246D-01 7.51730D-02 -4.31866D-01 -1.08964D+00 3.36402D+00 -3.66274D+00 4.45366D-02 -8.32511D-03 1.49711D-02 2.81164D-01 - 22 -1.87290D-02 -2.68210D-02 1.62158D-02 1.43355D-01 -3.51394D-01 -8.54023D-02 -3.32419D+02 4.70765D+01 -6.10342D+00 -3.38980D-01 - 23 2.49735D-02 -5.41929D-03 -6.73957D-03 1.03919D-01 -2.90106D-01 -1.55576D-01 4.35204D+01 -9.21229D+00 -1.85875D-01 8.71330D-02 - 24 1.07899D-02 8.15376D-03 9.67323D-03 2.97641D-02 -2.05649D-01 -3.39221D-02 -7.41532D+00 6.74197D-02 -5.43973D-01 3.13575D-02 + 1 3.14565D+00 + 2 4.15311D-03 2.72098D+00 + 3 1.40503D-02 -1.41606D+00 2.60382D+00 + 4 -3.46655D+00 8.25556D-01 -9.81071D-01 2.84554D+01 + 5 1.73313D+00 -2.26783D+00 7.81415D-01 4.70699D+00 2.44591D+01 + 6 -1.35452D+00 3.39965D-01 -2.28487D+00 5.18636D+00 4.62803D+00 1.73389D+01 + 7 2.31567D-03 3.15235D-03 1.12307D-03 2.12163D-02 -2.72141D-01 2.34022D-02 1.63249D-01 + 8 4.08398D-04 -5.59161D-02 -1.91698D-02 -1.81936D-01 -6.46447D-01 2.58370D-01 -8.95698D-01 4.89261D+01 + 9 5.22223D-04 -5.12507D-02 -3.00914D-02 -3.74915D-01 -6.91705D-01 3.28054D-01 -2.17736D+00 1.08982D+02 2.99751D+02 + 10 -3.41423D+00 -8.46114D-01 9.66284D-01 -5.92485D+00 -1.81395D+00 -1.23139D+00 1.46210D-02 1.17417D-01 2.60268D-01 2.86375D+01 + 11 -1.75456D+00 -2.32099D+00 8.01418D-01 1.64164D+00 2.12062D+00 1.70938D+00 2.47787D-01 -7.46017D-01 -1.07019D+00 -4.62367D+00 + 12 1.34783D+00 3.67016D-01 -2.28542D+00 1.22399D+00 1.66433D+00 1.72642D+00 -3.57657D-02 2.99559D-01 5.90781D-01 -5.28157D+00 + 13 -4.10388D-01 1.96629D-01 4.97190D-01 -1.39735D-01 1.55873D-01 1.44456D-01 1.23435D-02 1.70993D-02 5.68424D-02 -1.53873D+00 + 14 2.08587D-02 4.84116D-02 3.67014D-02 -2.42208D-01 -7.86571D-02 -5.49688D-01 3.53878D-03 7.29309D-02 1.38395D-01 1.59942D+00 + 15 6.06469D-01 4.75149D-03 -3.78884D-01 -2.31316D-01 -5.60831D-01 3.70863D-01 -2.84118D-02 -2.29884D-02 -7.51500D-02 1.61045D+00 + 16 2.64748D-01 1.30446D-02 -7.73913D-03 -3.52755D+00 -1.97798D+00 6.42241D-01 -1.55125D-01 7.72208D-03 -8.60790D-04 -3.59383D+00 + 17 1.32465D-02 -1.02198D+00 7.91697D-01 -1.35050D+00 -3.36027D+00 9.14923D-01 1.02274D-02 -1.15616D+00 2.45270D-01 1.34541D+00 + 18 -1.14774D-02 1.14830D+00 -1.04367D-01 3.08353D-01 4.49975D-01 -1.65028D+00 -1.03303D-02 1.12509D+00 -8.46692D-01 -3.16835D-01 + 19 -4.05771D-01 -2.05616D-01 -4.97514D-01 -1.48979D+00 -8.72330D-01 -9.88997D-01 1.29440D-02 -1.82585D-02 -5.94016D-02 -1.41924D-01 + 20 -3.01015D-02 4.42151D-02 2.68422D-02 -1.54648D+00 -4.19016D+00 -3.13491D+00 -5.41139D-03 7.27629D-02 1.36974D-01 2.40835D-01 + 21 -6.06458D-01 -7.37051D-03 -3.78792D-01 -1.54721D+00 -3.18969D+00 -3.58724D+00 2.91359D-02 -2.26827D-02 -7.40789D-02 2.42550D-01 + 22 4.20620D-02 -2.05381D-03 -1.47352D-03 -4.51707D-03 -1.32109D-01 1.14557D-01 2.23467D-01 9.00375D-01 2.26521D+00 -8.49814D-03 + 23 -1.06410D-03 1.09594D-01 1.71463D-02 2.32149D-02 -4.72053D-02 4.22294D-02 8.27824D-01 -4.49433D+01 -1.08356D+02 -2.10313D-02 + 24 -4.52996D-04 4.55128D-02 3.90461D-02 3.88493D-01 1.03772D+00 -3.82901D-01 2.14147D+00 -1.12715D+02 -2.98408D+02 -4.09333D-01 11 12 13 14 15 16 17 18 19 20 ----- ----- ----- ----- ----- - 11 2.37077D+01 - 12 -3.94258D+00 1.70264D+01 - 13 -1.28645D+00 1.48922D+00 1.46395D+00 - 14 -3.89124D+00 2.90548D+00 8.35627D-01 1.53949D+00 - 15 2.89698D+00 -3.55692D+00 -1.28228D+00 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-2.58317D-03 6.12526D-03 -9.78125D-02 1.75370D-02 6.56746D-03 -1.53006D-02 2.44863D-03 + 23 -4.57086D-02 4.01716D-02 3.24183D-02 1.07477D-02 -2.07230D-02 1.85912D-02 -1.72239D+00 -3.26131D-01 -3.28457D-02 1.01694D-02 + 24 1.03029D+00 -3.82727D-01 6.49379D-02 -5.61037D-02 -3.69874D-02 -6.13223D-03 5.58336D-01 -4.12949D-02 -6.37261D-02 -5.73454D-02 21 22 23 24 ----- ----- ----- ----- ----- - 21 1.91636D+00 - 22 -1.32170D-02 3.33008D+02 - 23 -8.23813D-03 -4.49672D+01 1.35883D+01 - 24 5.87471D-03 6.86858D+00 1.58547D+00 1.24879D+00 + 21 1.86349D+00 + 22 -2.44637D-03 2.31535D-02 + 23 -2.05369D-02 -9.14043D-01 4.92363D+01 + 24 -3.68730D-02 -2.18998D+00 1.09275D+02 2.99375D+02 @@ -17514,119 +8800,119 @@ task dft frequencies 1 2 3 4 5 6 - Frequency -59.96 -8.65 -1.21 10.35 13.80 27.51 + Frequency -76.26 -45.68 -30.89 -18.44 12.14 14.11 - 1 0.00510 0.08385 0.04495 0.00168 -0.22535 -0.01175 - 2 0.00405 -0.09668 -0.02771 -0.19701 -0.03510 -0.07319 - 3 -0.02734 0.11997 -0.14813 0.01127 0.01908 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-0.18706 + 16 0.01240 -0.03552 0.00157 0.22621 0.02849 -0.02289 + 17 0.03337 0.03620 0.14641 0.01399 -0.00179 0.10957 + 18 0.02352 0.06507 -0.04844 -0.00741 0.01736 -0.08078 + 19 0.00092 0.08518 -0.04403 0.10895 -0.16014 0.01709 + 20 0.00529 -0.11494 0.13872 0.09502 0.08620 0.04057 + 21 0.06505 0.14450 -0.04137 0.00704 0.19711 0.01013 + 22 -0.70152 0.19067 0.20043 0.29720 0.18549 -0.13160 + 23 0.06764 0.09052 0.16661 0.01916 0.00507 0.11226 + 24 0.26149 0.34737 0.04270 0.01162 0.04676 -0.06811 7 8 9 10 11 12 - Frequency 58.42 79.42 89.73 101.05 161.44 223.67 + Frequency 42.12 59.04 77.47 104.98 154.85 228.43 - 1 -0.01538 0.01296 0.00116 -0.01102 0.00397 -0.12283 - 2 -0.07219 0.07985 -0.02754 -0.02962 0.00312 0.01692 - 3 0.01378 -0.14368 -0.05689 -0.02760 -0.14420 -0.00250 - 4 -0.06340 -0.02195 0.01656 -0.00219 0.00567 0.04768 - 5 0.08341 -0.01314 -0.05303 -0.02485 -0.05736 -0.03842 - 6 -0.05217 -0.03251 -0.05648 -0.03932 -0.10191 -0.15133 - 7 0.23233 0.09315 -0.16240 -0.40348 -0.02470 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0.12911 -0.05080 -0.05536 -0.04309 0.00001 -0.17452 + 6 0.09018 -0.04292 0.01742 0.08141 -0.01693 0.61242 + 7 -0.01144 0.00225 -0.00404 -0.00343 0.00498 0.00492 + 8 0.00308 -0.07853 0.47571 0.38558 -0.58804 0.01171 + 9 0.00626 0.04229 -0.18207 -0.14916 0.37204 -0.01387 + 10 -0.09293 0.03169 -0.03319 0.05676 -0.01168 -0.20693 + 11 -0.12949 -0.04536 -0.05796 -0.04313 0.01257 0.16496 + 12 -0.09342 -0.04296 0.01701 0.08553 -0.04246 -0.60696 + 13 0.14474 0.13280 0.03966 -0.01407 -0.00077 -0.00802 + 14 -0.03102 -0.08137 -0.01298 0.00699 0.00418 0.02409 + 15 -0.13479 -0.11775 -0.03806 0.01317 0.00292 0.05181 + 16 -0.02343 -0.00197 -0.00199 0.00173 0.00273 0.09129 + 17 0.00040 0.03073 0.06454 -0.23269 -0.02222 0.00151 + 18 0.00206 0.13318 -0.05106 0.09885 -0.03566 0.00053 + 19 0.14110 -0.13513 -0.03719 0.01244 0.00033 -0.00740 + 20 0.03214 -0.08286 -0.01373 0.00856 0.00354 -0.02419 + 21 0.13128 -0.12260 -0.03565 0.01144 0.00069 -0.05157 + 22 -0.01645 0.00094 -0.00658 -0.00481 -0.00644 0.01180 + 23 0.00062 -0.02465 0.46694 0.38068 0.69360 -0.01362 + 24 0.00719 0.02157 -0.17530 -0.14419 -0.10833 -0.00460 19 20 21 22 23 24 - Frequency 682.13 746.82 813.99 896.70 1073.14 4232.97 + Frequency 677.51 751.42 810.34 890.18 1066.50 4239.96 - 1 -0.00183 -0.09972 0.00666 -0.02751 -0.00111 -0.00000 - 2 -0.02230 0.01374 0.05199 0.00380 -0.00607 -0.00002 - 3 -0.06460 -0.00200 0.02142 -0.00055 0.01383 0.00001 - 4 -0.11601 0.51511 -0.51831 0.38532 -0.45581 0.00035 - 5 0.23764 0.42979 -0.43980 -0.48275 0.44511 -0.00105 - 6 0.59507 0.02464 0.09088 0.27008 -0.26378 -0.00026 - 7 0.00168 0.00863 0.00042 -0.00528 -0.00086 -0.69744 - 8 0.01598 0.00777 0.00129 -0.00447 -0.00012 0.09721 - 9 0.00675 0.00434 0.00198 -0.00309 -0.00052 -0.01306 - 10 0.15315 0.38004 0.37647 0.51170 0.56929 -0.00060 - 11 0.20009 -0.55272 -0.56356 0.35907 0.30440 -0.00093 - 12 0.60138 -0.00763 0.10893 -0.25187 -0.24282 -0.00029 - 13 0.01162 0.00134 0.00676 -0.02533 -0.01875 0.00003 - 14 0.02365 0.02915 0.02962 -0.03881 -0.03125 -0.00001 - 15 -0.02262 -0.01779 -0.02433 0.03868 0.02948 -0.00002 - 16 -0.01183 -0.02495 0.00447 -0.06203 -0.00488 -0.00003 - 17 -0.09551 0.00347 0.03206 0.00855 -0.03536 -0.00019 - 18 -0.06394 -0.00046 -0.00187 -0.00126 -0.00049 -0.00006 - 19 -0.00396 -0.00725 0.00248 -0.01238 0.00843 -0.00003 - 20 0.02572 -0.02839 0.03017 0.04405 -0.03499 -0.00000 - 21 -0.02288 0.01775 -0.02439 -0.03947 0.03004 -0.00002 - 22 0.00329 0.00639 -0.00032 -0.00423 0.00059 0.69793 - 23 0.02083 -0.00972 0.00106 0.00406 -0.00082 -0.09422 - 24 0.00773 -0.00472 0.00250 0.00301 -0.00060 0.01452 + 1 0.00053 -0.10062 0.00040 0.03490 -0.00003 -0.00000 + 2 0.02734 -0.00074 -0.05170 0.00038 0.00419 0.00005 + 3 -0.06754 -0.00041 0.02275 -0.00006 0.01511 0.00003 + 4 -0.14210 0.42568 -0.44569 -0.47105 -0.52226 0.00087 + 5 -0.22821 -0.52015 0.50668 -0.40273 -0.36683 0.00198 + 6 0.59047 0.02003 0.11427 -0.26328 -0.26254 -0.00076 + 7 0.00060 0.01405 -0.00075 0.00518 0.00044 0.00481 + 8 -0.03064 0.00001 -0.01069 0.00052 0.00223 -0.24906 + 9 0.02368 -0.00703 0.00361 -0.00050 -0.00333 -0.65889 + 10 0.14391 0.41628 0.43452 -0.47939 0.52932 -0.00075 + 11 -0.23423 0.52338 0.51898 0.39169 -0.35688 0.00238 + 12 0.59471 -0.01204 0.11055 0.26449 -0.26233 -0.00104 + 13 0.00740 -0.00127 0.00333 0.01956 -0.01411 0.00001 + 14 -0.02472 -0.03123 -0.03097 -0.04068 0.03275 -0.00008 + 15 -0.02031 -0.01945 -0.02640 -0.03858 0.03014 0.00001 + 16 -0.00118 -0.02112 0.00052 0.06343 -0.00031 -0.00000 + 17 0.09291 0.00041 -0.03344 0.00076 0.03287 0.00003 + 18 -0.06300 -0.00019 -0.00326 -0.00005 0.00051 0.00010 + 19 -0.00668 -0.00193 -0.00275 0.01878 0.01348 -0.00000 + 20 -0.02559 0.03104 -0.03091 0.04109 0.03299 -0.00008 + 21 -0.02011 0.01938 -0.02652 0.03862 0.03017 0.00001 + 22 -0.00118 0.00661 0.00030 0.00128 -0.00015 -0.00498 + 23 0.02477 -0.00404 -0.00576 -0.00025 0.00447 0.24520 + 24 0.00636 -0.00598 -0.00030 -0.00026 -0.00115 0.66022 @@ -17634,30 +8920,30 @@ task dft frequencies Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 -59.961 || 0.234 -0.320 0.045 - 2 -8.651 || 0.466 -0.261 0.470 - 3 -1.213 || -0.290 0.244 0.656 - 4 10.355 || 0.269 0.634 0.100 - 5 13.799 || -0.356 -0.178 0.054 - 6 27.508 || -0.338 -0.228 0.206 - 7 58.423 || -0.226 0.156 -0.091 - 8 79.417 || 0.053 0.323 0.454 - 9 89.734 || 0.023 -0.135 -0.148 - 10 101.047 || -0.130 -0.121 -0.060 - 11 161.435 || -0.083 -0.531 -0.495 - 12 223.671 || -0.236 0.038 -0.001 - 13 280.773 || -1.219 0.173 -0.026 - 14 287.477 || -0.038 -0.152 0.605 - 15 333.122 || 0.089 0.278 -0.301 - 16 449.519 || -0.086 -0.936 0.028 - 17 565.638 || -0.436 0.001 -0.052 - 18 624.931 || 1.091 -0.150 0.022 - 19 682.133 || 0.083 0.475 -0.952 - 20 746.822 || -2.850 0.392 -0.055 - 21 813.993 || 0.430 2.887 -1.684 - 22 896.698 || -0.357 0.049 -0.006 - 23 1073.139 || -0.328 -2.197 1.436 - 24 4232.973 || -0.115 -0.868 -0.090 + 1 -76.262 || 0.056 0.153 0.134 + 2 -45.680 || 0.061 0.131 0.469 + 3 -30.890 || -0.148 0.676 -0.061 + 4 -18.440 || 0.822 0.063 -0.022 + 5 12.135 || -0.292 -0.024 0.154 + 6 14.108 || 0.021 0.554 -0.483 + 7 42.119 || -0.018 -0.345 -0.348 + 8 59.038 || -0.070 -0.033 -0.163 + 9 77.474 || -0.034 0.368 -0.640 + 10 104.977 || -0.128 0.015 -0.003 + 11 154.851 || -0.004 -0.532 0.515 + 12 228.433 || -0.257 -0.002 0.009 + 13 280.571 || 1.255 0.017 0.003 + 14 284.869 || -0.019 0.189 0.616 + 15 329.232 || 0.003 0.228 0.333 + 16 443.169 || 0.001 -0.983 -0.011 + 17 571.330 || 0.011 0.210 0.442 + 18 629.948 || 1.287 0.013 -0.009 + 19 677.509 || 0.019 -0.592 -0.877 + 20 751.419 || -2.947 -0.030 -0.008 + 21 810.337 || 0.027 -2.709 -1.763 + 22 890.184 || 0.555 0.006 0.001 + 23 1066.502 || -0.020 1.939 1.422 + 24 4239.964 || -0.005 0.497 -0.192 ---------------------------------------------------------------------------- @@ -17668,40 +8954,40 @@ task dft frequencies Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -59.961 || 0.006921 0.160 6.747 1.058 - 2 -8.651 || 0.021954 0.506 21.402 3.357 - 3 -1.213 || 0.024881 0.574 24.255 3.805 - 4 10.355 || 0.021017 0.485 20.488 3.214 - 5 13.799 || 0.006998 0.161 6.822 1.070 - 6 27.508 || 0.009073 0.209 8.845 1.387 - 7 58.423 || 0.003626 0.084 3.535 0.555 - 8 79.417 || 0.013573 0.313 13.232 2.076 - 9 89.734 || 0.001760 0.041 1.716 0.269 - 10 101.047 || 0.001520 0.035 1.482 0.232 - 11 161.435 || 0.023131 0.534 22.550 3.537 - 12 223.671 || 0.002473 0.057 2.411 0.378 - 13 280.773 || 0.065732 1.516 64.079 10.052 - 14 287.477 || 0.016935 0.391 16.509 2.590 - 15 333.122 || 0.007630 0.176 7.438 1.167 - 16 449.519 || 0.038307 0.884 37.344 5.858 - 17 565.638 || 0.008347 0.193 8.137 1.276 - 18 624.931 || 0.052605 1.214 51.282 8.045 - 19 682.133 || 0.049386 1.139 48.144 7.552 - 20 746.822 || 0.358745 8.277 349.723 54.862 - 21 813.993 || 0.492207 11.356 479.827 75.272 - 22 896.698 || 0.005643 0.130 5.501 0.863 - 23 1073.139 || 0.303324 6.998 295.695 46.387 - 24 4232.973 || 0.033580 0.775 32.735 5.135 + 1 -76.262 || 0.001929 0.044 1.880 0.303 + 2 -45.680 || 0.010447 0.241 10.185 1.644 + 3 -30.890 || 0.020941 0.483 20.414 3.294 + 4 -18.440 || 0.029511 0.681 28.769 4.643 + 5 12.135 || 0.004745 0.109 4.626 0.746 + 6 14.108 || 0.023410 0.540 22.821 3.683 + 7 42.119 || 0.010414 0.240 10.152 1.638 + 8 59.038 || 0.001402 0.032 1.366 0.221 + 9 77.474 || 0.023677 0.546 23.081 3.725 + 10 104.977 || 0.000724 0.017 0.706 0.114 + 11 154.851 || 0.023764 0.548 23.166 3.739 + 12 228.433 || 0.002867 0.066 2.795 0.451 + 13 280.571 || 0.068262 1.575 66.545 10.739 + 14 284.869 || 0.018039 0.416 17.585 2.838 + 15 329.232 || 0.007042 0.162 6.864 1.108 + 16 443.169 || 0.041905 0.967 40.851 6.593 + 17 571.330 || 0.010370 0.239 10.110 1.632 + 18 629.948 || 0.071841 1.657 70.034 11.302 + 19 677.509 || 0.048526 1.120 47.306 7.634 + 20 751.419 || 0.376591 8.688 367.120 59.247 + 21 810.337 || 0.452821 10.447 441.433 71.240 + 22 890.184 || 0.013361 0.308 13.025 2.102 + 23 1066.502 || 0.250586 5.781 244.284 39.423 + 24 4239.964 || 0.012329 0.284 12.019 1.940 ---------------------------------------------------------------------------- - - + + Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- - Projected Nuclear Hessian trans-rot subspace norm:1.6102D-33 + Projected Nuclear Hessian trans-rot subspace norm:6.0438D-34 (should be close to zero!) -------------------------------------------------------- @@ -17711,90 +8997,90 @@ task dft frequencies 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- - 1 3.07032D+00 - 2 -7.28508D-02 2.76128D+00 - 3 1.95078D-01 1.34954D+00 2.59646D+00 - 4 -3.55140D+00 -6.49820D-01 -1.02266D+00 2.68921D+01 - 5 -1.56443D+00 -2.03850D+00 -6.10081D-01 -5.16566D+00 2.63941D+01 - 6 -1.31147D+00 -9.09273D-02 -2.28921D+00 4.62447D+00 -5.53066D+00 1.74369D+01 - 7 -1.16534D-02 3.10352D-02 -2.48122D-02 -1.96718D-01 6.06707D-01 1.90237D-01 3.33099D+02 - 8 3.49653D-03 2.46751D-02 6.75339D-03 -7.83892D-02 -1.51433D-01 -7.02101D-02 -4.44792D+01 1.34556D+01 - 9 -9.15776D-03 4.23450D-04 1.05069D-02 -3.48082D-02 -2.07878D-02 -2.63720D-02 6.97585D+00 1.56185D+00 1.23143D+00 - 10 -2.94619D+00 9.06707D-01 7.92507D-01 -5.90193D+00 2.92708D+00 -1.51311D+00 1.70696D-01 -2.57157D-01 -7.25681D-02 3.00029D+01 - 11 1.83272D+00 -2.72985D+00 -7.85959D-01 -5.82014D-01 2.22439D+00 -1.32936D+00 2.09118D-01 -3.73397D-01 -1.60638D-01 4.42542D+00 - 12 1.20167D+00 -4.05249D-01 -2.20182D+00 7.89024D-01 -1.57113D+00 1.80285D+00 5.99975D-02 -1.79488D-01 -3.12623D-02 -5.47282D+00 - 13 -4.52451D-01 -1.19865D-01 5.11073D-01 -1.15910D-01 -1.57198D-01 1.92337D-01 -2.87529D-02 5.59201D-03 1.57949D-02 -1.98754D+00 - 14 5.83526D-02 7.73649D-02 -1.04628D-01 2.53929D-01 -1.59667D-01 4.92197D-01 -1.94673D-03 -3.10510D-03 8.53043D-03 -1.97437D+00 - 15 6.08167D-01 -1.01171D-01 -3.85676D-01 -1.63032D-01 5.20375D-01 3.56599D-01 6.64106D-03 -8.27465D-03 1.13213D-02 2.03953D+00 - 16 2.10571D-01 -1.54079D-01 -9.64058D-02 -3.05715D+00 2.04567D+00 4.63499D-01 -2.44380D-01 -8.30464D-01 -3.06227D-01 -3.98229D+00 - 17 -1.63642D-01 -1.06142D+00 -7.52841D-01 1.44755D+00 -3.91084D+00 -9.71120D-01 6.75470D-02 -1.42159D+00 -4.58033D-01 -1.38783D+00 - 18 -1.50366D-01 -1.13455D+00 -8.36131D-02 2.26806D-01 -5.03758D-01 -1.67215D+00 2.27880D-02 -5.19124D-01 -2.74838D-01 -4.46184D-01 - 19 -3.54502D-01 2.47114D-01 -5.20867D-01 -1.21092D+00 4.20355D-01 -5.59005D-01 3.83079D-02 -5.39703D-03 -1.53469D-03 -1.55148D-01 - 20 6.69775D-02 2.18692D-02 3.67042D-02 1.11644D+00 -4.56851D+00 3.25228D+00 -1.96140D-02 -7.60683D-03 -1.84912D-03 -2.71353D-01 - 21 -6.12301D-01 7.41654D-02 -4.32159D-01 -1.09171D+00 3.36624D+00 -3.66385D+00 3.09285D-02 5.26477D-03 1.44401D-02 2.81499D-01 - 22 -1.81870D-02 -2.49168D-02 2.04652D-02 1.43749D-01 -3.32204D-01 -9.68059D-02 -3.32423D+02 4.69962D+01 -6.07397D+00 -3.37691D-01 - 23 2.15053D-02 -3.19432D-03 -5.88256D-03 1.05605D-01 -2.94744D-01 -1.47276D-01 4.34602D+01 -9.21680D+00 -1.90668D-01 9.93779D-02 - 24 1.18940D-02 -2.50932D-04 8.27369D-03 3.17455D-02 -1.93307D-01 -3.54038D-02 -7.31987D+00 4.76606D-02 -5.44340D-01 2.07667D-02 + 1 3.14852D+00 + 2 7.51848D-03 2.70533D+00 + 3 1.39231D-02 -1.41801D+00 2.60095D+00 + 4 -3.45090D+00 8.26939D-01 -9.78317D-01 2.85148D+01 + 5 1.73609D+00 -2.27775D+00 7.76343D-01 4.71024D+00 2.45247D+01 + 6 -1.35660D+00 3.28567D-01 -2.30516D+00 5.20667D+00 4.61608D+00 1.72831D+01 + 7 -1.71007D-02 -3.34999D-03 1.46895D-03 1.34868D-02 -2.59026D-01 4.18483D-02 1.57108D-01 + 8 1.02625D-02 -7.59465D-02 -1.89614D-02 -1.80785D-01 -6.16313D-01 2.93788D-01 -9.01093D-01 4.89929D+01 + 9 1.33843D-02 -3.60505D-02 4.80373D-03 -3.63587D-01 -7.22941D-01 4.28937D-01 -2.20364D+00 1.08987D+02 2.99624D+02 + 10 -3.39982D+00 -8.42493D-01 9.59753D-01 -5.86657D+00 -1.78820D+00 -1.22078D+00 9.63149D-03 1.67848D-01 3.18523D-01 2.86947D+01 + 11 -1.74845D+00 -2.34179D+00 7.87102D-01 1.63581D+00 2.17148D+00 1.68324D+00 2.40673D-01 -6.39169D-01 -9.21304D-01 -4.60806D+00 + 12 1.34055D+00 3.63434D-01 -2.30541D+00 1.20459D+00 1.64958D+00 1.64257D+00 -1.73630D-02 2.99872D-01 5.63089D-01 -5.30546D+00 + 13 -4.05869D-01 1.96948D-01 5.01089D-01 -1.26752D-01 1.46553D-01 1.45000D-01 1.06164D-02 -5.48186D-03 3.04172D-02 -1.52549D+00 + 14 1.86474D-02 3.78770D-02 3.34341D-02 -2.54705D-01 -8.66852D-02 -5.72403D-01 1.23510D-03 6.38432D-02 1.02987D-01 1.60327D+00 + 15 6.06134D-01 1.07141D-02 -3.81129D-01 -2.37905D-01 -5.36539D-01 3.61172D-01 -3.01250D-02 1.81388D-02 -8.33821D-03 1.59403D+00 + 16 2.55886D-01 1.17287D-02 -1.01325D-02 -3.52941D+00 -1.97421D+00 6.29210D-01 -1.53870D-01 7.85954D-03 -6.03353D-03 -3.59561D+00 + 17 1.48940D-03 -1.03278D+00 7.74073D-01 -1.37130D+00 -3.33235D+00 8.70816D-01 2.91302D-02 -1.11422D+00 2.67855D-01 1.33603D+00 + 18 -8.16503D-03 1.14824D+00 -1.03250D-01 3.15774D-01 4.43843D-01 -1.64487D+00 -8.52920D-03 1.14444D+00 -8.30103D-01 -3.03888D-01 + 19 -4.05358D-01 -2.07790D-01 -4.98836D-01 -1.48438D+00 -8.68548D-01 -9.86341D-01 9.91007D-03 4.97203D-03 -1.28524D-02 -1.36249D-01 + 20 -2.77507D-02 3.51813D-02 2.27847D-02 -1.54527D+00 -4.18169D+00 -3.13220D+00 8.40799D-04 6.05358D-02 7.20246D-02 2.58994D-01 + 21 -6.05609D-01 -3.97585D-03 -3.78962D-01 -1.53479D+00 -3.17753D+00 -3.59820D+00 2.14677D-02 1.13995D-02 1.76083D-02 2.42210D-01 + 22 2.58047D-02 -3.27382D-03 1.14816D-03 6.57320D-03 -1.29767D-01 1.11305D-01 2.16715D-01 8.67561D-01 2.18297D+00 3.93481D-03 + 23 2.35184D-03 8.97459D-02 6.19047D-03 2.01809D-02 -1.58559D-02 1.68352D-02 8.45948D-01 -4.49253D+01 -1.08417D+02 1.26861D-02 + 24 -1.39079D-02 3.80355D-02 2.11337D-02 3.77640D-01 1.03732D+00 -3.91785D-01 2.22063D+00 -1.12629D+02 -2.98462D+02 -3.67634D-01 11 12 13 14 15 16 17 18 19 20 ----- ----- ----- ----- ----- - 11 2.37188D+01 - 12 -3.94315D+00 1.70248D+01 - 13 -1.28381D+00 1.48851D+00 1.46499D+00 - 14 -3.88511D+00 2.90049D+00 8.36124D-01 1.54278D+00 - 15 2.90171D+00 -3.55904D+00 -1.28322D+00 -1.11351D+00 1.82536D+00 - 16 -1.99624D+00 -7.88047D-01 -1.53040D-01 -2.69332D-01 1.67559D-02 2.78982D+00 - 17 -2.94613D+00 -8.60479D-01 -1.45533D-01 -3.21894D-02 5.91430D-02 2.68545D-01 4.95934D+00 - 18 -4.99889D-01 -1.71049D+00 1.20574D-01 7.49174D-02 -3.03246D-02 2.55108D-01 1.69971D+00 1.63746D+00 - 19 1.33907D-01 -7.29901D-02 -6.61480D-02 2.96705D-02 -4.51909D-02 -3.24406D-02 1.46250D-01 -9.43604D-02 9.64151D-01 - 20 -1.24220D-01 5.17304D-01 -1.97375D-02 -4.81735D-02 -1.40774D-01 2.67525D-01 -1.47847D-01 1.16019D-01 -6.29932D-01 1.95153D+00 - 21 4.65575D-01 3.60071D-01 9.59126D-03 -1.46896D-01 -2.06597D-01 -1.74284D-03 6.89399D-02 -3.26325D-02 9.05559D-01 -1.44702D+00 - 22 -5.87088D-01 -2.02343D-01 3.89704D-02 -5.31753D-03 -2.70092D-02 -1.43228D-01 -4.05934D-01 -1.48931D-01 -2.06587D-02 6.08599D-03 - 23 -1.54016D-02 1.55941D-02 -1.83476D-02 -1.47938D-02 6.45662D-03 4.83793D-01 -1.53097D+00 -4.72163D-01 -2.97014D-03 1.07817D-02 - 24 -5.86628D-02 -3.34923D-02 -2.79204D-03 2.70292D-03 1.76625D-02 1.72433D-01 -5.46594D-01 -2.76183D-01 -1.32671D-02 1.86537D-02 + 11 2.43397D+01 + 12 4.53406D+00 1.72534D+01 + 13 9.16728D-01 1.04518D+00 1.19860D+00 + 14 -4.12430D+00 -3.12546D+00 -7.87596D-01 1.69744D+00 + 15 -3.14055D+00 -3.59618D+00 -1.10554D+00 1.29499D+00 1.85798D+00 + 16 1.96705D+00 -6.55650D-01 -1.16788D-01 2.85341D-01 2.75169D-02 2.75224D+00 + 17 -3.27840D+00 8.86166D-01 1.57874D-01 -8.24323D-02 -7.62873D-02 -2.30621D-02 4.79635D+00 + 18 4.70290D-01 -1.66469D+00 1.01663D-01 -8.37240D-02 -3.07128D-02 1.54849D-02 -1.64150D+00 1.75848D+00 + 19 -1.52968D-01 -1.27420D-01 -5.18991D-02 -2.32200D-02 -3.70566D-02 -9.47728D-02 -1.44264D-01 -1.08791D-01 1.16486D+00 + 20 -6.39199D-02 -5.82942D-01 2.72402D-02 -7.57733D-02 1.54763D-01 -2.82042D-01 -1.08660D-01 -7.70972D-02 7.69199D-01 1.73647D+00 + 21 -5.55424D-01 3.69009D-01 3.15262D-02 1.53125D-01 -2.12556D-01 -2.00365D-02 -4.77381D-02 -4.39081D-02 1.08212D+00 1.31069D+00 + 22 1.39660D-01 -1.10340D-01 -4.89438D-03 -1.25499D-02 1.68437D-02 -9.97590D-02 2.71444D-02 -3.86427D-03 -6.21296D-03 1.43088D-03 + 23 7.23336D-03 3.96396D-03 1.21899D-02 -1.40159D-02 6.84713D-03 2.05082D-02 -1.70092D+00 -3.32810D-01 -2.28141D-02 -2.76114D-03 + 24 1.13814D+00 -4.69240D-01 2.28143D-02 -9.32329D-02 -1.14326D-02 -1.38538D-03 5.91084D-01 -3.07329D-02 -2.75467D-02 -8.01309D-02 21 22 23 24 ----- ----- ----- ----- ----- - 21 1.91379D+00 - 22 -1.51817D-02 3.32994D+02 - 23 -9.16195D-03 -4.49421D+01 1.35854D+01 - 24 1.12871D-02 6.82339D+00 1.59080D+00 1.24372D+00 + 21 1.85908D+00 + 22 -1.64531D-02 -2.79080D-03 + 23 -4.22567D-03 -9.11098D-01 4.92292D+01 + 24 -1.69999D-02 -2.17780D+00 1.09251D+02 2.99424D+02 center of mass -------------- - x = 0.07783074 y = 0.51563857 z = 0.01930868 + x = 0.00580216 y = -0.48696955 z = 0.02428617 moments of inertia (a.u.) ------------------ - 292.532871615974 -1.280676074934 -2.399724745572 - -1.280676074934 283.444065247368 0.468552033121 - -2.399724745572 0.468552033121 414.441968756580 + 293.200073380462 0.084625529460 -0.001921478292 + 0.084625529460 284.468151947838 1.549408875885 + -0.001921478292 1.549408875885 411.270720363430 Rotational Constants -------------------- - A= 0.212521 cm-1 ( 0.305764 K) - B= 0.205699 cm-1 ( 0.295949 K) - C= 0.145239 cm-1 ( 0.208962 K) + A= 0.211638 cm-1 ( 0.304493 K) + B= 0.205321 cm-1 ( 0.295404 K) + C= 0.146369 cm-1 ( 0.210588 K) Temperature = 298.15K frequency scaling parameter = 1.0000 - Zero-Point correction to Energy = 16.711 kcal/mol ( 0.026630 au) - Thermal correction to Energy = 22.540 kcal/mol ( 0.035919 au) - Thermal correction to Enthalpy = 23.132 kcal/mol ( 0.036863 au) + Zero-Point correction to Energy = 16.550 kcal/mol ( 0.026374 au) + Thermal correction to Energy = 21.929 kcal/mol ( 0.034946 au) + Thermal correction to Enthalpy = 22.521 kcal/mol ( 0.035890 au) - Total Entropy = 88.275 cal/mol-K + Total Entropy = 85.192 cal/mol-K - Translational = 36.314 cal/mol-K (mol. weight = 32.0953) - - Rotational = 25.033 cal/mol-K (symmetry # = 1) - - Vibrational = 26.927 cal/mol-K + - Rotational = 25.031 cal/mol-K (symmetry # = 1) + - Vibrational = 23.846 cal/mol-K - Cv (constant volume heat capacity) = 28.999 cal/mol-K + Cv (constant volume heat capacity) = 27.069 cal/mol-K - Translational = 2.979 cal/mol-K - Rotational = 2.979 cal/mol-K - - Vibrational = 23.040 cal/mol-K + - Vibrational = 21.110 cal/mol-K @@ -17805,119 +9091,119 @@ task dft frequencies 1 2 3 4 5 6 - P.Frequency -0.00 -0.00 -0.00 -0.00 -0.00 0.00 + P.Frequency -71.34 0.00 0.00 0.00 0.00 0.00 - 1 -0.11843 -0.01216 0.05534 0.17360 -0.09995 0.05191 - 2 0.02475 0.07115 0.01729 -0.03688 -0.16349 -0.14522 - 3 0.03041 0.02169 -0.09944 -0.02693 -0.05106 0.14985 - 4 -0.13997 0.01553 -0.02379 0.10548 -0.04964 0.00991 - 5 0.07188 -0.07180 -0.00149 0.01668 -0.17978 -0.09064 - 6 0.02388 0.10147 0.04290 0.03517 -0.11708 0.16945 - 7 -0.28784 0.16560 -0.11064 -0.10918 0.06066 -0.03336 - 8 0.00910 -0.12879 -0.01626 -0.04916 -0.15040 -0.01842 - 9 0.13877 0.34839 0.04381 0.12575 -0.15022 -0.06976 - 10 -0.16029 0.03458 -0.01770 0.08598 -0.04377 0.01364 - 11 -0.06576 0.06583 0.00835 -0.13351 -0.12351 -0.08612 - 12 0.09301 0.09537 -0.19131 -0.02120 -0.02507 0.01561 - 13 -0.07340 -0.03938 -0.12913 0.12206 -0.02491 -0.04818 - 14 -0.14216 0.01048 -0.00738 -0.21394 -0.08820 -0.00643 - 15 0.07233 -0.00475 -0.27597 -0.07742 0.02120 0.05511 - 16 -0.20520 0.08090 -0.05260 0.01605 -0.00588 -0.00407 - 17 -0.00118 -0.04194 -0.00321 -0.06208 -0.14857 -0.06293 - 18 0.09332 0.19490 -0.04126 0.04991 -0.09671 0.02130 - 19 -0.04473 -0.06624 -0.13772 0.14958 -0.03320 -0.05344 - 20 0.05202 -0.18369 -0.02125 -0.00205 -0.16758 -0.01281 - 21 -0.02519 0.00386 0.05442 0.00211 -0.10861 0.27213 - 22 -0.29357 0.17097 -0.10895 -0.11469 0.06233 -0.03231 - 23 -0.02977 -0.08995 -0.01349 -0.09157 -0.13451 -0.01713 - 24 0.15829 0.34666 -0.02231 0.10983 -0.12424 -0.11319 + 1 0.01142 0.14889 -0.05236 -0.02022 0.14808 -0.11484 + 2 0.00699 -0.02763 0.10970 0.03364 0.15688 0.10855 + 3 -0.00270 -0.10139 -0.08270 -0.00982 0.11128 0.05393 + 4 0.01277 0.05614 0.01952 -0.06919 0.10609 -0.12304 + 5 0.01635 -0.01116 0.17758 -0.02893 0.08805 0.09458 + 6 0.00283 0.05778 -0.11990 -0.00192 0.10185 0.05152 + 7 0.59711 -0.11499 0.20584 -0.25414 0.01611 -0.11089 + 8 0.03521 0.04736 0.13273 0.12275 0.01558 0.00312 + 9 0.03563 0.02701 -0.04870 0.14147 -0.12055 -0.12071 + 10 0.01241 0.05590 0.02072 -0.07109 0.10575 -0.12255 + 11 -0.00928 0.01116 0.05837 0.16242 0.12185 0.04477 + 12 -0.02050 -0.19867 -0.02915 0.05509 0.00913 -0.02771 + 13 -0.00458 -0.04987 0.00648 0.04258 0.08025 -0.18077 + 14 -0.02942 0.05372 0.04414 0.24869 0.05810 -0.01905 + 15 -0.00327 -0.29134 -0.02118 0.01949 0.06259 0.01064 + 16 0.02080 0.00526 0.08866 -0.14838 0.07614 -0.11245 + 17 0.00249 0.01315 0.12227 0.08204 0.08001 0.05122 + 18 -0.01055 -0.03105 -0.06412 0.07294 -0.01555 -0.04160 + 19 -0.00416 -0.04953 0.00479 0.04526 0.08073 -0.18147 + 20 0.01365 0.02226 0.21216 -0.02102 0.01044 0.05115 + 21 0.00849 0.07013 -0.14910 -0.06087 0.19328 0.12231 + 22 -0.78572 -0.04924 0.19376 -0.28791 0.03684 -0.08534 + 23 0.00150 0.02514 0.12668 0.09534 0.05699 0.03447 + 24 0.03796 0.03583 -0.04651 0.15152 -0.13596 -0.13230 7 8 9 10 11 12 - P.Frequency 72.43 75.77 83.33 92.53 161.39 223.74 + P.Frequency 0.00 47.59 76.98 102.05 151.32 228.67 - 1 -0.00927 0.01494 0.00216 0.00864 0.00411 0.12319 - 2 -0.06411 0.09638 0.00384 -0.00436 0.00426 -0.01654 - 3 0.02046 -0.08426 -0.13394 -0.01312 -0.14428 0.00242 - 4 -0.03630 -0.03322 -0.00162 0.01129 0.00595 -0.04735 - 5 0.04627 0.03038 -0.05367 -0.01725 -0.05655 0.03833 - 6 -0.03745 0.02735 -0.09088 -0.00332 -0.10176 0.15141 - 7 0.42386 0.33038 -0.14622 -0.05978 -0.02083 0.01008 - 8 -0.27196 0.03767 -0.15471 0.23362 -0.12945 -0.05695 - 9 0.18809 -0.39650 0.37740 -0.59802 -0.11816 -0.01433 - 10 -0.05385 -0.03017 0.01484 0.01647 -0.01565 -0.05001 - 11 -0.04746 -0.03486 -0.03250 0.00523 -0.05315 -0.02508 - 12 -0.04847 0.01963 -0.08554 -0.01743 -0.10171 -0.15334 - 13 -0.05534 0.10033 0.17519 0.01964 -0.05888 0.08576 - 14 -0.02311 -0.13310 0.03845 0.02655 0.13516 0.14298 - 15 -0.02736 0.02600 0.10004 0.00280 0.02257 0.02807 - 16 -0.09325 -0.06771 0.02190 0.02306 -0.02922 -0.24505 - 17 0.01095 -0.00188 -0.03108 -0.00368 -0.19814 0.03360 - 18 -0.08693 0.08484 -0.09477 -0.01566 0.15810 -0.00513 - 19 0.04681 -0.13456 -0.16020 -0.02495 0.09148 0.04514 - 20 0.13397 0.01586 0.04252 -0.01422 0.11263 -0.16112 - 21 0.02140 0.05405 0.07811 0.01676 0.02484 -0.02513 - 22 0.43934 0.33869 -0.13881 -0.15166 -0.02165 0.02436 - 23 -0.12849 0.12510 -0.13313 -0.25149 -0.13613 0.05129 - 24 0.40201 -0.21181 0.15103 0.68299 -0.10466 0.01460 + 1 0.00243 -0.00051 -0.00006 0.01365 0.00078 -0.12789 + 2 -0.07330 0.10386 -0.05542 -0.00006 -0.01379 0.00052 + 3 0.06620 0.00304 -0.16950 -0.00417 -0.13301 0.00055 + 4 0.02134 0.00334 -0.00932 0.05659 0.00937 0.05244 + 5 0.04018 0.02010 0.04583 0.05174 0.05534 0.03544 + 6 0.15857 -0.09100 -0.07344 -0.00034 -0.09123 -0.14891 + 7 0.10790 -0.03990 0.00008 -0.69529 0.01035 -0.07622 + 8 0.09615 0.36848 0.10090 -0.00032 0.03766 0.00378 + 9 0.34506 0.42016 0.05434 0.00360 -0.12682 0.00093 + 10 0.02236 -0.00598 0.00637 0.05738 -0.01254 0.05375 + 11 -0.06244 0.02808 0.04873 -0.04806 0.05703 -0.03420 + 12 0.10810 -0.09284 -0.07277 -0.00554 -0.09325 0.14720 + 13 -0.04868 -0.04930 0.20229 0.02146 -0.08757 -0.06409 + 14 0.00057 -0.10010 -0.00867 -0.11959 -0.11443 0.14044 + 15 0.01060 0.01143 0.09983 0.03672 0.01660 -0.02836 + 16 0.06030 -0.00448 -0.00189 0.09928 -0.00482 0.25868 + 17 0.01890 0.02068 0.04414 0.00590 0.19586 0.00364 + 18 0.21880 -0.13129 -0.02751 0.00007 0.16971 0.00119 + 19 -0.05011 0.05112 -0.20284 0.01585 0.08986 -0.06081 + 20 0.14522 -0.10349 -0.01782 0.11344 -0.11446 -0.14558 + 21 0.08174 0.00978 0.10077 -0.03311 0.01709 0.02646 + 22 0.13190 0.06454 0.02024 -0.46459 0.00505 -0.07100 + 23 0.04687 0.13360 0.06752 -0.00123 0.17593 0.00176 + 24 0.36374 0.50882 0.06687 0.00565 -0.17878 0.00179 13 14 15 16 17 18 - P.Frequency 280.74 287.45 332.59 449.13 565.36 624.90 + P.Frequency 280.58 285.23 329.84 442.87 570.84 629.73 - 1 0.23360 -0.02468 0.01624 -0.01454 0.00277 0.02135 - 2 -0.02987 -0.17410 0.15947 -0.11649 0.00026 -0.00293 - 3 0.00559 0.11370 0.17484 -0.10327 -0.00003 0.00046 - 4 0.11124 -0.02523 0.04087 -0.05197 -0.01608 0.17897 - 5 0.11346 0.05211 0.05171 0.06106 -0.00308 -0.20583 - 6 -0.08748 -0.03944 0.01245 0.09569 0.00656 -0.60629 - 7 0.00150 0.01007 -0.06578 -0.05369 0.21147 -0.01022 - 8 0.00088 0.07027 -0.45966 -0.39332 0.62865 -0.00820 - 9 0.00040 0.01599 -0.16544 -0.14194 0.22716 -0.00178 - 10 0.07236 0.04059 -0.02723 0.06186 -0.01455 0.20348 - 11 -0.13764 0.04132 0.06335 0.04551 0.01022 0.15290 - 12 0.09283 -0.03747 0.01015 0.09790 -0.00317 0.61414 - 13 -0.14702 0.14445 0.04527 -0.01375 0.00147 0.01262 - 14 -0.00793 0.06301 0.00997 -0.00448 0.00064 0.02275 - 15 0.13080 -0.11634 -0.04038 0.01165 0.00003 -0.05196 - 16 0.02060 -0.00599 -0.00792 0.02962 -0.03750 -0.09022 - 17 -0.00231 -0.02187 -0.07307 0.22787 0.00407 0.01241 - 18 -0.00082 0.13300 -0.05003 0.09246 -0.00114 -0.00186 - 19 -0.13377 -0.11884 -0.03696 0.01231 0.00107 0.00390 - 20 0.04509 0.09934 0.01927 -0.00878 -0.00120 -0.02493 - 21 -0.13578 -0.12337 -0.04005 0.01274 0.00008 0.05226 - 22 -0.00006 0.00982 -0.06355 -0.05114 0.04329 -0.00774 - 23 -0.01130 0.07036 -0.46043 -0.39628 -0.66209 0.01032 - 24 -0.00436 0.01228 -0.16613 -0.14622 -0.22323 0.00159 + 1 -0.23202 0.00183 0.00232 0.00085 0.00077 0.01902 + 2 0.00042 0.16916 -0.16202 0.12012 0.00023 0.00016 + 3 0.00086 0.11719 0.16869 -0.10755 -0.00378 0.00012 + 4 -0.09688 -0.02977 0.03491 -0.05472 -0.00687 0.20137 + 5 0.12826 -0.05264 -0.05549 -0.04342 -0.00120 0.17372 + 6 0.09106 -0.04159 0.01722 0.08140 0.01922 -0.60916 + 7 -0.00672 0.00235 -0.00305 -0.00532 -0.00451 -0.00499 + 8 0.00407 -0.08094 0.47976 0.38498 0.59253 -0.01017 + 9 0.00068 0.02557 -0.18166 -0.14883 -0.36559 0.00713 + 10 -0.09316 0.03144 -0.03360 0.05600 0.01133 0.20666 + 11 -0.13071 -0.04833 -0.05604 -0.04358 -0.01011 -0.16775 + 12 -0.09264 -0.04221 0.01751 0.08576 0.03778 0.61056 + 13 0.14450 0.13411 0.03621 -0.01439 0.00088 0.00811 + 14 -0.03213 -0.08325 -0.01210 0.00688 -0.00341 -0.02416 + 15 -0.13419 -0.11893 -0.03454 0.01420 -0.00310 -0.05198 + 16 -0.02350 -0.00185 -0.00130 0.00212 -0.00214 -0.09099 + 17 -0.00115 0.02803 0.06613 -0.23274 0.02200 -0.00034 + 18 0.00159 0.13197 -0.05297 0.09898 0.03626 -0.00113 + 19 0.14127 -0.13479 -0.03623 0.01288 -0.00057 0.00750 + 20 0.03215 -0.08482 -0.01248 0.00825 -0.00289 0.02353 + 21 0.13174 -0.12224 -0.03498 0.01244 -0.00170 0.05179 + 22 -0.01393 0.00085 -0.00523 -0.00617 0.00744 -0.01070 + 23 0.00333 -0.02082 0.47042 0.38075 -0.69211 0.00988 + 24 0.00098 0.00257 -0.17468 -0.14411 0.11589 -0.00017 19 20 21 22 23 24 - P.Frequency 682.30 746.63 814.02 896.48 1073.17 4232.97 + P.Frequency 675.70 752.02 811.35 891.36 1066.37 4239.96 - 1 -0.00178 -0.09986 0.00668 -0.02747 -0.00113 -0.00000 - 2 -0.02235 0.01377 0.05198 0.00376 -0.00605 -0.00002 - 3 -0.06449 -0.00201 0.02144 -0.00055 0.01385 0.00002 - 4 -0.11688 0.51532 -0.51794 0.38554 -0.45555 0.00035 - 5 0.23712 0.42913 -0.44077 -0.48284 0.44500 -0.00099 - 6 0.59564 0.02529 0.09065 0.27008 -0.26348 -0.00028 - 7 0.00124 0.00876 0.00091 -0.00545 -0.00094 -0.69747 - 8 0.01647 0.00779 0.00247 -0.00546 -0.00047 0.09730 - 9 0.00605 0.00462 0.00219 -0.00283 -0.00074 -0.01321 - 10 0.15286 0.38090 0.37695 0.51038 0.56956 -0.00061 - 11 0.19983 -0.55225 -0.56307 0.36047 0.30476 -0.00090 - 12 0.60119 -0.00734 0.10797 -0.25176 -0.24278 -0.00029 - 13 0.01164 0.00130 0.00667 -0.02533 -0.01874 0.00003 - 14 0.02369 0.02915 0.02950 -0.03875 -0.03122 0.00000 - 15 -0.02257 -0.01774 -0.02427 0.03879 0.02952 -0.00002 - 16 -0.01169 -0.02507 0.00433 -0.06208 -0.00488 -0.00003 - 17 -0.09540 0.00338 0.03206 0.00855 -0.03533 -0.00018 - 18 -0.06389 -0.00052 -0.00189 -0.00131 -0.00048 -0.00007 - 19 -0.00392 -0.00730 0.00244 -0.01244 0.00843 -0.00002 - 20 0.02585 -0.02832 0.03023 0.04411 -0.03496 0.00001 - 21 -0.02289 0.01765 -0.02445 -0.03953 0.03004 -0.00002 - 22 0.00285 0.00650 0.00000 -0.00413 0.00055 0.69790 - 23 0.02146 -0.00981 0.00061 0.00475 -0.00056 -0.09413 - 24 0.00732 -0.00427 0.00225 0.00264 -0.00070 0.01438 + 1 -0.00008 -0.09994 0.00037 -0.03495 -0.00002 -0.00001 + 2 0.02695 -0.00068 -0.05192 -0.00036 0.00437 0.00005 + 3 -0.06832 -0.00050 0.02280 0.00013 0.01514 0.00001 + 4 -0.14480 0.42497 -0.44464 0.47259 -0.52256 0.00085 + 5 -0.22595 -0.52253 0.50710 0.40089 -0.36787 0.00201 + 6 0.59506 0.01655 0.10854 0.26324 -0.26140 -0.00089 + 7 0.00216 0.01357 -0.00042 -0.00501 0.00022 0.00492 + 8 -0.03121 0.00186 -0.00699 -0.00035 0.00187 -0.24900 + 9 0.02149 -0.00227 0.00626 0.00033 -0.00329 -0.65884 + 10 0.14552 0.41392 0.43441 0.48244 0.52879 -0.00077 + 11 -0.22858 0.52423 0.52206 -0.38882 -0.35789 0.00232 + 12 0.59124 -0.01099 0.10686 -0.26491 -0.26095 -0.00111 + 13 0.00747 -0.00096 0.00316 -0.01936 -0.01404 0.00000 + 14 -0.02571 -0.03119 -0.03067 0.04028 0.03287 -0.00009 + 15 -0.02110 -0.01987 -0.02609 0.03830 0.03000 -0.00001 + 16 -0.00092 -0.02087 0.00051 -0.06336 -0.00027 0.00000 + 17 0.09207 -0.00007 -0.03353 -0.00101 0.03302 0.00003 + 18 -0.06352 0.00035 -0.00277 0.00010 0.00045 0.00009 + 19 -0.00684 -0.00170 -0.00257 -0.01867 0.01343 -0.00001 + 20 -0.02666 0.03165 -0.03026 -0.04069 0.03308 -0.00007 + 21 -0.02130 0.01975 -0.02618 -0.03833 0.03011 -0.00002 + 22 -0.00029 0.00704 0.00038 -0.00091 -0.00021 -0.00487 + 23 0.02180 -0.00155 -0.00314 0.00069 0.00449 0.24522 + 24 0.00518 -0.00137 0.00279 -0.00001 -0.00133 0.66028 @@ -17925,30 +9211,30 @@ task dft frequencies Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 -0.000 || -0.613 -0.086 0.253 - 2 -0.000 || 0.028 -0.247 0.384 - 3 -0.000 || 0.386 0.032 0.385 - 4 -0.000 || 0.418 -0.388 -0.002 - 5 -0.000 || 0.145 0.687 0.322 - 6 0.000 || -0.101 -0.224 0.491 - 7 72.428 || -0.069 0.041 0.023 - 8 75.772 || -0.046 -0.202 -0.233 - 9 83.334 || -0.043 -0.315 -0.431 - 10 92.531 || 0.033 0.003 -0.018 - 11 161.387 || -0.080 -0.526 -0.496 - 12 223.738 || 0.237 -0.038 -0.001 - 13 280.740 || -1.220 0.171 -0.024 - 14 287.451 || -0.033 -0.153 0.606 - 15 332.592 || 0.085 0.270 -0.300 - 16 449.133 || -0.088 -0.940 0.030 - 17 565.363 || -0.427 0.004 -0.055 - 18 624.898 || -1.093 0.151 -0.022 - 19 682.304 || 0.086 0.478 -0.954 - 20 746.632 || -2.850 0.393 -0.056 - 21 814.017 || 0.431 2.886 -1.683 - 22 896.480 || -0.355 0.046 -0.005 - 23 1073.166 || -0.328 -2.197 1.436 - 24 4232.973 || -0.115 -0.868 -0.090 + 1 -71.339 || 0.085 0.020 -0.023 + 2 0.000 || -0.038 0.097 -0.367 + 3 0.000 || 0.207 0.618 -0.386 + 4 0.000 || -0.272 0.452 0.079 + 5 0.000 || 0.417 0.342 0.303 + 6 0.000 || 0.711 -0.209 -0.087 + 7 0.000 || 0.039 0.163 0.573 + 8 47.589 || -0.014 0.014 -0.011 + 9 76.977 || -0.006 0.456 -0.564 + 10 102.053 || -0.094 0.016 -0.015 + 11 151.320 || -0.003 0.613 -0.530 + 12 228.666 || -0.256 -0.002 0.001 + 13 280.583 || 1.257 0.008 0.006 + 14 285.232 || -0.013 0.172 0.621 + 15 329.840 || -0.005 0.235 0.316 + 16 442.871 || 0.003 -0.981 -0.010 + 17 570.838 || -0.009 -0.208 -0.438 + 18 629.733 || -1.281 -0.014 0.000 + 19 675.698 || 0.023 -0.619 -0.897 + 20 752.019 || -2.947 -0.023 0.000 + 21 811.349 || 0.021 -2.700 -1.756 + 22 891.360 || -0.568 -0.009 -0.002 + 23 1066.369 || -0.018 1.940 1.422 + 24 4239.964 || -0.005 0.498 -0.192 ---------------------------------------------------------------------------- @@ -17959,43 +9245,156 @@ task dft frequencies Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -0.000 || 0.019403 0.448 18.915 2.967 - 2 -0.000 || 0.009077 0.209 8.849 1.388 - 3 -0.000 || 0.012937 0.298 12.611 1.978 - 4 -0.000 || 0.014079 0.325 13.725 2.153 - 5 -0.000 || 0.025843 0.596 25.193 3.952 - 6 0.000 || 0.013095 0.302 12.766 2.003 - 7 72.428 || 0.000304 0.007 0.297 0.047 - 8 75.772 || 0.004219 0.097 4.113 0.645 - 9 83.334 || 0.012419 0.287 12.106 1.899 - 10 92.531 || 0.000061 0.001 0.059 0.009 - 11 161.387 || 0.022951 0.529 22.373 3.510 - 12 223.738 || 0.002490 0.057 2.428 0.381 - 13 280.740 || 0.065774 1.517 64.120 10.059 - 14 287.451 || 0.016989 0.392 16.562 2.598 - 15 332.592 || 0.007372 0.170 7.187 1.127 - 16 449.133 || 0.038671 0.892 37.698 5.914 - 17 565.363 || 0.008037 0.185 7.835 1.229 - 18 624.898 || 0.052781 1.218 51.453 8.072 - 19 682.304 || 0.049648 1.145 48.399 7.593 - 20 746.632 || 0.358915 8.280 349.888 54.888 - 21 814.017 || 0.491827 11.347 479.457 75.214 - 22 896.480 || 0.005552 0.128 5.413 0.849 - 23 1073.166 || 0.303339 6.998 295.710 46.389 - 24 4232.973 || 0.033586 0.775 32.741 5.136 + 1 -71.339 || 0.000354 0.008 0.345 0.056 + 2 0.000 || 0.006311 0.146 6.152 0.993 + 3 0.000 || 0.024836 0.573 24.212 3.907 + 4 0.000 || 0.012344 0.285 12.034 1.942 + 5 0.000 || 0.016583 0.383 16.166 2.609 + 6 0.000 || 0.024166 0.558 23.558 3.802 + 7 0.000 || 0.015442 0.356 15.054 2.429 + 8 47.589 || 0.000022 0.001 0.021 0.003 + 9 76.977 || 0.022791 0.526 22.218 3.586 + 10 102.053 || 0.000407 0.009 0.397 0.064 + 11 151.320 || 0.028487 0.657 27.771 4.482 + 12 228.666 || 0.002851 0.066 2.779 0.449 + 13 280.583 || 0.068469 1.580 66.747 10.772 + 14 285.232 || 0.017976 0.415 17.524 2.828 + 15 329.840 || 0.006740 0.155 6.571 1.060 + 16 442.871 || 0.041727 0.963 40.678 6.565 + 17 570.838 || 0.010191 0.235 9.934 1.603 + 18 629.733 || 0.071085 1.640 69.297 11.183 + 19 675.698 || 0.051522 1.189 50.226 8.106 + 20 752.019 || 0.376412 8.684 366.945 59.219 + 21 811.349 || 0.449580 10.372 438.273 70.730 + 22 891.360 || 0.013983 0.323 13.631 2.200 + 23 1066.369 || 0.250885 5.788 244.575 39.471 + 24 4239.964 || 0.012340 0.285 12.029 1.941 ---------------------------------------------------------------------------- + + + + =============================================================================== + Negative Nuclear Hessian Mode 1 Eigenvalue = -71.34 cm**(-1) + ------------------------------------------------------------------------------- + Raw step length: 0.524 angstroms ; The Raw step for this mode is: + 1 li 3.0000 -0.00604422 -0.00369993 0.00143041 + 2 h 1.0000 -0.00675742 -0.00865349 -0.00149814 + 3 h 1.0000 -0.31597853 -0.01863457 -0.01885264 + 4 h 1.0000 -0.00656728 0.00491243 0.01084619 + 5 li 3.0000 0.00242566 0.01556705 0.00172856 + 6 li 3.0000 -0.01100529 -0.00131752 0.00558460 + 7 li 3.0000 0.00220138 -0.00722110 -0.00449266 + 8 h 1.0000 0.41578257 -0.00079583 -0.02008821 + + + Geometry after 100.0% step for mode 1; Step length = 0.524 angstroms + Maximum component (any atom: x,y, or z) displacement: 0.786 + 1 li 3.0000 0.00398269 -0.94736835 1.43368591 + 2 h 1.0000 -1.37962688 0.01555587 0.52479494 + 3 h 1.0000 -0.34538559 3.11541151 -1.04938710 + 4 h 1.0000 1.36659301 0.05650776 0.53689167 + 5 li 3.0000 1.95049858 -1.20169373 -0.71117653 + 6 li 3.0000 -0.02337008 1.28623694 0.09832963 + 7 li 3.0000 -1.92033447 -1.26309770 -0.71708819 + 8 h 1.0000 0.38117645 3.40566739 -0.32528720 + + + Geometry after -100.0% step for mode 1; Step length = 0.524 angstroms + Maximum component (any atom: x,y, or z) displacement: 0.786 + 1 li 3.0000 0.01607113 -0.93996849 1.43082509 + 2 h 1.0000 -1.36611204 0.03286285 0.52779123 + 3 h 1.0000 0.28657147 3.15268065 -1.01168181 + 4 h 1.0000 1.37972757 0.04668289 0.51519928 + 5 li 3.0000 1.94564726 -1.23282784 -0.71463365 + 6 li 3.0000 -0.00135950 1.28887198 0.08716042 + 7 li 3.0000 -1.92473724 -1.24865550 -0.70810287 + 8 h 1.0000 -0.45038869 3.40725905 -0.28511078 + + + Geometry after 50.0% step for mode 1; Step length = 0.262 angstroms + Maximum component (any atom: x,y, or z) displacement: 0.393 + 1 li 3.0000 0.00700480 -0.94551839 1.43297070 + 2 h 1.0000 -1.37624817 0.01988262 0.52554401 + 3 h 1.0000 -0.18739633 3.12472880 -1.03996078 + 4 h 1.0000 1.36987665 0.05405154 0.53146857 + 5 li 3.0000 1.94928575 -1.20947725 -0.71204081 + 6 li 3.0000 -0.01786743 1.28689570 0.09553733 + 7 li 3.0000 -1.92143517 -1.25948715 -0.71484186 + 8 h 1.0000 0.17328517 3.40606530 -0.31524309 + + + Geometry after -50.0% step for mode 1; Step length = 0.262 angstroms + Maximum component (any atom: x,y, or z) displacement: 0.393 + 1 li 3.0000 0.01304902 -0.94181846 1.43154029 + 2 h 1.0000 -1.36949075 0.02853611 0.52704216 + 3 h 1.0000 0.12858220 3.14336337 -1.02110813 + 4 h 1.0000 1.37644393 0.04913911 0.52062238 + 5 li 3.0000 1.94686009 -1.22504431 -0.71376937 + 6 li 3.0000 -0.00686214 1.28821322 0.08995272 + 7 li 3.0000 -1.92363655 -1.25226605 -0.71034920 + 8 h 1.0000 -0.24249740 3.40686113 -0.29515489 + + + Geometry after 25.5% step for mode 1; Step length = 0.133 angstroms + Maximum component (any atom: x,y, or z) displacement: 0.200 + 1 li 3.0000 0.00848838 -0.94461022 1.43261960 + 2 h 1.0000 -1.37458953 0.02200666 0.52591174 + 3 h 1.0000 -0.10983788 3.12930274 -1.03533330 + 4 h 1.0000 1.37148862 0.05284576 0.52880632 + 5 li 3.0000 1.94869036 -1.21329826 -0.71246509 + 6 li 3.0000 -0.01516613 1.28721909 0.09416656 + 7 li 3.0000 -1.92197551 -1.25771470 -0.71373911 + 8 h 1.0000 0.07122933 3.40626064 -0.31031235 + + + Geometry after -25.5% step for mode 1; Step length = 0.133 angstroms + Maximum component (any atom: x,y, or z) displacement: 0.200 + 1 li 3.0000 0.01156544 -0.94272662 1.43189139 + 2 h 1.0000 -1.37114939 0.02641207 0.52667443 + 3 h 1.0000 0.05102375 3.13878942 -1.02573560 + 4 h 1.0000 1.37483196 0.05034489 0.52328463 + 5 li 3.0000 1.94745548 -1.22122330 -0.71334508 + 6 li 3.0000 -0.00956344 1.28788983 0.09132349 + 7 li 3.0000 -1.92309621 -1.25403850 -0.71145194 + 8 h 1.0000 -0.14044157 3.40666579 -0.30008563 + + + Geometry after 12.7% step for mode 1; Step length = 0.067 angstroms + Maximum component (any atom: x,y, or z) displacement: 0.100 + 1 li 3.0000 0.00925765 -0.94413932 1.43243755 + 2 h 1.0000 -1.37372950 0.02310801 0.52610241 + 3 h 1.0000 -0.06962247 3.13167441 -1.03293388 + 4 h 1.0000 1.37232445 0.05222054 0.52742590 + 5 li 3.0000 1.94838164 -1.21527952 -0.71268509 + 6 li 3.0000 -0.01376546 1.28738677 0.09345579 + 7 li 3.0000 -1.92225568 -1.25679565 -0.71316732 + 8 h 1.0000 0.01831161 3.40636193 -0.30775567 + + + Geometry after -12.7% step for mode 1; Step length = 0.067 angstroms + Maximum component (any atom: x,y, or z) displacement: 0.100 + 1 li 3.0000 0.01079617 -0.94319752 1.43207345 + 2 h 1.0000 -1.37200943 0.02531071 0.52648376 + 3 h 1.0000 0.01080834 3.13641775 -1.02813503 + 4 h 1.0000 1.37399612 0.05097011 0.52466505 + 5 li 3.0000 1.94776420 -1.21924204 -0.71312509 + 6 li 3.0000 -0.01096411 1.28772214 0.09203426 + 7 li 3.0000 -1.92281603 -1.25495755 -0.71202374 + 8 h 1.0000 -0.08752384 3.40656450 -0.30264231 + + vib:animation F - Task times cpu: 178.9s wall: 178.9s - - + Task times cpu: 320.5s wall: 320.5s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -18009,18 +9408,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 28 70 + maximum number of blocks 29 69 current total bytes 0 0 - maximum total bytes 3244728 42965064 - maximum total K-bytes 3245 42966 - maximum total M-bytes 4 43 - - + maximum total bytes 270402232 42965032 + maximum total K-bytes 270403 42966 + maximum total M-bytes 271 43 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, @@ -18046,28 +9445,27 @@ MA usage statistics: "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 - + AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, - N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, - J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, - A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, - S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, - A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, - D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, - A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, - M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, - J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, - J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, - M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, - J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 407.8s wall: 407.8s + Total times cpu: 499.2s wall: 499.2s diff --git a/QA/tests/p2ta-vem-ri/p2ta-vem-ri.nw b/QA/tests/p2ta-vem-ri/p2ta-vem-ri.nw deleted file mode 100644 index 5e57e4be9f..0000000000 --- a/QA/tests/p2ta-vem-ri/p2ta-vem-ri.nw +++ /dev/null @@ -1,145 +0,0 @@ -# COSMO-VEM solvation results: -# excitation spectrum data: GS = initial state, ES = final state -# iteration #3 -# (1) GS equilibrium total free energy = -2419.3240621130 -# (2) GS polarization free energy = -0.0469479928 ( -1.2775 eV) -# (3) GSRF ES total free energy = -2419.2518703361 -# (4) GSRF ES polarization free energy = -0.0462179669 ( -1.2577 eV) -# (5) GSRF excitation energy (3) - (1) = 0.0721917769 ( 1.9644 eV) -# (6) VEM ES total free energy = -2419.2519518530 -# (7) VEM ES polarization free energy = -0.0462461370 ( -1.2584 eV) -# (8) fast polarization component of (7) = -0.0237342086 ( -0.6458 eV) -# (9) 1/2 * delV * delQdyn term = -0.0000281700 ( -0.0008 eV) -# (10) VEM vertical excitation energy (6) - (1) = 0.0721102600 ( 1.9622 eV) -# -echo -title "p2ta_VEMExc_StressTest: Porphyrin in DMSO with RI fitting" - -start - - -geometry units angstrom -symmetry d2h - H -12.77626055 -1.35417648 0.00000000 - H -12.77626055 1.35417648 0.00000000 - C -11.92733377 -0.67419001 0.00000000 - C -11.92733377 0.67419001 0.00000000 - H -10.91550612 -3.16929606 0.00000000 - H -10.91550612 3.16929606 0.00000000 - C -10.53054773 -1.07949669 0.00000000 - C -10.53054773 1.07949669 0.00000000 - C -10.12799741 -2.41457338 0.00000000 - C -10.12799741 2.41457338 0.00000000 - N -9.70458289 0.00000000 0.00000000 - H -9.05535648 -5.10630304 0.00000000 - H -9.05535648 5.10630304 0.00000000 - C -8.82495359 -2.88813257 0.00000000 - C -8.82495359 2.88813257 0.00000000 - C -8.38692961 -4.24920097 0.00000000 - C -8.38692961 4.24920097 0.00000000 - H -7.70650435 -1.08831220 0.00000000 - H -7.70650435 1.08831220 0.00000000 - N -7.69744258 -2.10961304 0.00000000 - N -7.69744258 2.10961304 0.00000000 - C -7.02157966 -4.25203838 0.00000000 - C -7.02157966 4.25203838 0.00000000 - C -6.57821439 -2.89244519 0.00000000 - C -6.57821439 2.89244519 0.00000000 - H -6.35505884 -5.11038077 0.00000000 - H -6.35505884 5.11038077 0.00000000 - N -5.65839959 0.00000000 0.00000000 - C -5.26649554 -2.42970347 0.00000000 - C -5.26649554 2.42970347 0.00000000 - C -4.86446289 -1.10528304 0.00000000 - C -4.86446289 1.10528304 0.00000000 - H -4.46838689 -3.17297996 0.00000000 - H -4.46838689 3.17297996 0.00000000 - C -3.45147343 -0.71676164 0.00000000 - C -3.45147343 0.71676164 0.00000000 - N -2.38151207 -1.44748897 0.00000000 - N -2.38151207 1.44748897 0.00000000 - C -1.21080050 -0.71887652 0.00000000 - C -1.21080050 0.71887652 0.00000000 - H 0.00000000 -2.49209217 0.00000000 - C 0.00000000 -1.40280773 0.00000000 - C 0.00000000 1.40280773 0.00000000 - H 0.00000000 2.49209217 0.00000000 - C 1.21080050 -0.71887652 0.00000000 - C 1.21080050 0.71887652 0.00000000 - N 2.38151207 -1.44748897 0.00000000 - N 2.38151207 1.44748897 0.00000000 - C 3.45147343 -0.71676164 0.00000000 - C 3.45147343 0.71676164 0.00000000 - H 4.46838689 -3.17297996 0.00000000 - H 4.46838689 3.17297996 0.00000000 - C 4.86446289 -1.10528304 0.00000000 - C 4.86446289 1.10528304 0.00000000 - C 5.26649554 -2.42970347 0.00000000 - C 5.26649554 2.42970347 0.00000000 - N 5.65839959 0.00000000 0.00000000 - H 6.35505884 -5.11038077 0.00000000 - H 6.35505884 5.11038077 0.00000000 - C 6.57821439 -2.89244519 0.00000000 - C 6.57821439 2.89244519 0.00000000 - C 7.02157966 -4.25203838 0.00000000 - C 7.02157966 4.25203838 0.00000000 - N 7.69744258 -2.10961304 0.00000000 - N 7.69744258 2.10961304 0.00000000 - H 7.70650435 -1.08831220 0.00000000 - H 7.70650435 1.08831220 0.00000000 - C 8.38692961 -4.24920097 0.00000000 - C 8.38692961 4.24920097 0.00000000 - C 8.82495359 -2.88813257 0.00000000 - C 8.82495359 2.88813257 0.00000000 - H 9.05535648 -5.10630304 0.00000000 - H 9.05535648 5.10630304 0.00000000 - N 9.70458289 0.00000000 0.00000000 - C 10.12799741 -2.41457338 0.00000000 - C 10.12799741 2.41457338 0.00000000 - C 10.53054773 -1.07949669 0.00000000 - C 10.53054773 1.07949669 0.00000000 - H 10.91550612 -3.16929606 0.00000000 - H 10.91550612 3.16929606 0.00000000 - C 11.92733377 -0.67419001 0.00000000 - C 11.92733377 0.67419001 0.00000000 - H 12.77626055 -1.35417648 0.00000000 - H 12.77626055 1.35417648 0.00000000 -end - -basis "ao basis" spherical - * library 6-31G* -END - -basis "cd basis" spherical -* library "Weigend Coulomb Fitting" -end - -driver - maxiter 100 - xyz p2ta-opt -end - -dft - maxiter 100 - xc xcamb88 1.00 lyp 1.0 hfexch 1.00 - cam 0.33 cam_alpha 0.0 cam_beta 1.0 - direct -end - -cosmo - do_cosmo_vem 1 - solvent dmso -end - -tddft - nroots 5 - algorithm 1 - notriplet - target 1 - civecs - grad - root 1 - solve_thresh 1d-05 - end -end -task tddft gradient diff --git a/QA/tests/p2ta-vem-ri/p2ta-vem-ri.out b/QA/tests/p2ta-vem-ri/p2ta-vem-ri.out deleted file mode 100644 index 45a21fa37c..0000000000 --- a/QA/tests/p2ta-vem-ri/p2ta-vem-ri.out +++ /dev/null @@ -1,31280 +0,0 @@ - argument 1 = p2ta-vem-ri.nw - NWChem w/ OpenMP: maximum threads = 1 - - - -============================== echo of input deck ============================== -# COSMO-VEM solvation results: -# excitation spectrum data: GS = initial state, ES = final state -# iteration #3 -# (1) GS equilibrium total free energy = -2419.3240621130 -# (2) GS polarization free energy = -0.0469479928 ( -1.2775 eV) -# (3) GSRF ES total free energy = -2419.2518703361 -# (4) GSRF ES polarization free energy = -0.0462179669 ( -1.2577 eV) -# (5) GSRF excitation energy (3) - (1) = 0.0721917769 ( 1.9644 eV) -# (6) VEM ES total free energy = -2419.2519518530 -# (7) VEM ES polarization free energy = -0.0462461370 ( -1.2584 eV) -# (8) fast polarization component of (7) = -0.0237342086 ( -0.6458 eV) -# (9) 1/2 * delV * delQdyn term = -0.0000281700 ( -0.0008 eV) -# (10) VEM vertical excitation energy (6) - (1) = 0.0721102600 ( 1.9622 eV) -# -echo -title "p2ta_VEMExc_StressTest: Porphyrin in DMSO with RI fitting" - -start - - -geometry units angstrom -symmetry d2h - H -12.77626055 -1.35417648 0.00000000 - H -12.77626055 1.35417648 0.00000000 - C -11.92733377 -0.67419001 0.00000000 - C -11.92733377 0.67419001 0.00000000 - H -10.91550612 -3.16929606 0.00000000 - H -10.91550612 3.16929606 0.00000000 - C -10.53054773 -1.07949669 0.00000000 - C -10.53054773 1.07949669 0.00000000 - C -10.12799741 -2.41457338 0.00000000 - C -10.12799741 2.41457338 0.00000000 - N -9.70458289 0.00000000 0.00000000 - H -9.05535648 -5.10630304 0.00000000 - H -9.05535648 5.10630304 0.00000000 - C -8.82495359 -2.88813257 0.00000000 - C -8.82495359 2.88813257 0.00000000 - C -8.38692961 -4.24920097 0.00000000 - C -8.38692961 4.24920097 0.00000000 - H -7.70650435 -1.08831220 0.00000000 - H -7.70650435 1.08831220 0.00000000 - N -7.69744258 -2.10961304 0.00000000 - N -7.69744258 2.10961304 0.00000000 - C -7.02157966 -4.25203838 0.00000000 - C -7.02157966 4.25203838 0.00000000 - C -6.57821439 -2.89244519 0.00000000 - C -6.57821439 2.89244519 0.00000000 - H -6.35505884 -5.11038077 0.00000000 - H -6.35505884 5.11038077 0.00000000 - N -5.65839959 0.00000000 0.00000000 - C -5.26649554 -2.42970347 0.00000000 - C -5.26649554 2.42970347 0.00000000 - C -4.86446289 -1.10528304 0.00000000 - C -4.86446289 1.10528304 0.00000000 - H -4.46838689 -3.17297996 0.00000000 - H -4.46838689 3.17297996 0.00000000 - C -3.45147343 -0.71676164 0.00000000 - C -3.45147343 0.71676164 0.00000000 - N -2.38151207 -1.44748897 0.00000000 - N -2.38151207 1.44748897 0.00000000 - C -1.21080050 -0.71887652 0.00000000 - C -1.21080050 0.71887652 0.00000000 - H 0.00000000 -2.49209217 0.00000000 - C 0.00000000 -1.40280773 0.00000000 - C 0.00000000 1.40280773 0.00000000 - H 0.00000000 2.49209217 0.00000000 - C 1.21080050 -0.71887652 0.00000000 - C 1.21080050 0.71887652 0.00000000 - N 2.38151207 -1.44748897 0.00000000 - N 2.38151207 1.44748897 0.00000000 - C 3.45147343 -0.71676164 0.00000000 - C 3.45147343 0.71676164 0.00000000 - H 4.46838689 -3.17297996 0.00000000 - H 4.46838689 3.17297996 0.00000000 - C 4.86446289 -1.10528304 0.00000000 - C 4.86446289 1.10528304 0.00000000 - C 5.26649554 -2.42970347 0.00000000 - C 5.26649554 2.42970347 0.00000000 - N 5.65839959 0.00000000 0.00000000 - H 6.35505884 -5.11038077 0.00000000 - H 6.35505884 5.11038077 0.00000000 - C 6.57821439 -2.89244519 0.00000000 - C 6.57821439 2.89244519 0.00000000 - C 7.02157966 -4.25203838 0.00000000 - C 7.02157966 4.25203838 0.00000000 - N 7.69744258 -2.10961304 0.00000000 - N 7.69744258 2.10961304 0.00000000 - H 7.70650435 -1.08831220 0.00000000 - H 7.70650435 1.08831220 0.00000000 - C 8.38692961 -4.24920097 0.00000000 - C 8.38692961 4.24920097 0.00000000 - C 8.82495359 -2.88813257 0.00000000 - C 8.82495359 2.88813257 0.00000000 - H 9.05535648 -5.10630304 0.00000000 - H 9.05535648 5.10630304 0.00000000 - N 9.70458289 0.00000000 0.00000000 - C 10.12799741 -2.41457338 0.00000000 - C 10.12799741 2.41457338 0.00000000 - C 10.53054773 -1.07949669 0.00000000 - C 10.53054773 1.07949669 0.00000000 - H 10.91550612 -3.16929606 0.00000000 - H 10.91550612 3.16929606 0.00000000 - C 11.92733377 -0.67419001 0.00000000 - C 11.92733377 0.67419001 0.00000000 - H 12.77626055 -1.35417648 0.00000000 - H 12.77626055 1.35417648 0.00000000 -end - -basis "ao basis" spherical - * library 6-31G* -END - -basis "cd basis" spherical -* library "Weigend Coulomb Fitting" -end - -driver - maxiter 100 - xyz p2ta-opt -end - -dft - maxiter 100 - xc xcamb88 1.00 lyp 1.0 hfexch 1.00 - cam 0.33 cam_alpha 0.0 cam_beta 1.0 - direct -end - -cosmo - do_cosmo_vem 1 - solvent dmso -end - -tddft - nroots 5 - algorithm 1 - notriplet - target 1 - civecs - grad - root 1 - solve_thresh 1d-05 - end -end -task tddft gradient -================================================================================ - - - - - - - Northwest Computational Chemistry Package (NWChem) 7.3.0 - -------------------------------------------------------- - - - Environmental Molecular Sciences Laboratory - Pacific Northwest National Laboratory - Richland, WA 99352 - - Copyright (c) 1994-2025 - Pacific Northwest National Laboratory - Battelle Memorial Institute - - NWChem is an open-source computational chemistry package - distributed under the terms of the - Educational Community License (ECL) 2.0 - A copy of the license is included with this distribution - in the LICENSE.TXT file - - ACKNOWLEDGMENT - -------------- - - This software and its documentation were developed at the - EMSL at Pacific Northwest National Laboratory, a multiprogram - national laboratory, operated for the U.S. Department of Energy - by Battelle under Contract Number DE-AC05-76RL01830. Support - for this work was provided by the Department of Energy Office - of Biological and Environmental Research, Office of Basic - Energy Sciences, and the Office of Advanced Scientific Computing. - - - Job information - --------------- - - hostname = s2.emsl.pnl.gov - program = /opt/nwchem/bin/nwchem - date = Wed Nov 5 22:09:13 2025 - - compiled = Tue_Nov_04_18:12:43_2025 - source = /nwchem - nwchem branch = 7.3.0 - nwchem revision = v7.2.0-beta1-1702-g950c1bab61 - ga revision = 5.9.2 - use scalapack = T - input = p2ta-vem-ri.nw - prefix = p2ta-vem-ri. - data base = ./p2ta-vem-ri.db - status = startup - nproc = 70 - time left = -1s - - - - Memory information - ------------------ - - heap = 142686849 doubles = 1088.6 Mbytes - stack = 142686853 doubles = 1088.6 Mbytes - global = 81535345 doubles = 622.1 Mbytes (distinct from heap & stack) - total = 366909047 doubles = 2799.3 Mbytes - verify = yes - hardfail = no - - - Directory information - --------------------- - - 0 permanent = . - 0 scratch = /big_scratch - - - - - NWChem Input Module - ------------------- - - - p2ta_VEMExc_StressTest: Porphyrin in DMSO with RI fitting - --------------------------------------------------------- - - Scaling coordinates for geometry "geometry" by 1.889725989 - (inverse scale = 0.529177249) - - Turning off AUTOSYM since - SYMMETRY directive was detected! - - - ------ - auto-z - ------ - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - - Geometry "geometry" -> "" - ------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 H 1.0000 -12.77626055 -1.35417648 0.00000000 - 2 H 1.0000 -12.77626055 1.35417648 0.00000000 - 3 C 6.0000 -11.92733377 -0.67419001 0.00000000 - 4 C 6.0000 -11.92733377 0.67419001 0.00000000 - 5 H 1.0000 -10.91550612 -3.16929606 0.00000000 - 6 H 1.0000 -10.91550612 3.16929606 0.00000000 - 7 C 6.0000 -10.53054773 -1.07949669 0.00000000 - 8 C 6.0000 -10.53054773 1.07949669 0.00000000 - 9 C 6.0000 -10.12799741 -2.41457338 0.00000000 - 10 C 6.0000 -10.12799741 2.41457338 0.00000000 - 11 N 7.0000 -9.70458289 0.00000000 0.00000000 - 12 H 1.0000 -9.05535648 -5.10630304 0.00000000 - 13 H 1.0000 -9.05535648 5.10630304 0.00000000 - 14 C 6.0000 -8.82495359 -2.88813257 0.00000000 - 15 C 6.0000 -8.82495359 2.88813257 0.00000000 - 16 C 6.0000 -8.38692961 -4.24920097 0.00000000 - 17 C 6.0000 -8.38692961 4.24920097 0.00000000 - 18 H 1.0000 -7.70650435 -1.08831220 0.00000000 - 19 H 1.0000 -7.70650435 1.08831220 0.00000000 - 20 N 7.0000 -7.69744258 -2.10961304 0.00000000 - 21 N 7.0000 -7.69744258 2.10961304 0.00000000 - 22 C 6.0000 -7.02157966 -4.25203838 0.00000000 - 23 C 6.0000 -7.02157966 4.25203838 0.00000000 - 24 C 6.0000 -6.57821439 -2.89244519 0.00000000 - 25 C 6.0000 -6.57821439 2.89244519 0.00000000 - 26 H 1.0000 -6.35505884 -5.11038077 0.00000000 - 27 H 1.0000 -6.35505884 5.11038077 0.00000000 - 28 N 7.0000 -5.65839959 0.00000000 0.00000000 - 29 C 6.0000 -5.26649554 -2.42970347 0.00000000 - 30 C 6.0000 -5.26649554 2.42970347 0.00000000 - 31 C 6.0000 -4.86446289 -1.10528304 0.00000000 - 32 C 6.0000 -4.86446289 1.10528304 0.00000000 - 33 H 1.0000 -4.46838689 -3.17297996 0.00000000 - 34 H 1.0000 -4.46838689 3.17297996 0.00000000 - 35 C 6.0000 -3.45147343 -0.71676164 0.00000000 - 36 C 6.0000 -3.45147343 0.71676164 0.00000000 - 37 N 7.0000 -2.38151207 -1.44748897 0.00000000 - 38 N 7.0000 -2.38151207 1.44748897 0.00000000 - 39 C 6.0000 -1.21080050 -0.71887652 0.00000000 - 40 C 6.0000 -1.21080050 0.71887652 0.00000000 - 41 H 1.0000 0.00000000 -2.49209217 0.00000000 - 42 C 6.0000 0.00000000 -1.40280773 0.00000000 - 43 C 6.0000 0.00000000 1.40280773 0.00000000 - 44 H 1.0000 0.00000000 2.49209217 0.00000000 - 45 C 6.0000 1.21080050 -0.71887652 0.00000000 - 46 C 6.0000 1.21080050 0.71887652 0.00000000 - 47 N 7.0000 2.38151207 -1.44748897 0.00000000 - 48 N 7.0000 2.38151207 1.44748897 0.00000000 - 49 C 6.0000 3.45147343 -0.71676164 0.00000000 - 50 C 6.0000 3.45147343 0.71676164 0.00000000 - 51 H 1.0000 4.46838689 -3.17297996 0.00000000 - 52 H 1.0000 4.46838689 3.17297996 0.00000000 - 53 C 6.0000 4.86446289 -1.10528304 0.00000000 - 54 C 6.0000 4.86446289 1.10528304 0.00000000 - 55 C 6.0000 5.26649554 -2.42970347 0.00000000 - 56 C 6.0000 5.26649554 2.42970347 0.00000000 - 57 N 7.0000 5.65839959 0.00000000 0.00000000 - 58 H 1.0000 6.35505884 -5.11038077 0.00000000 - 59 H 1.0000 6.35505884 5.11038077 0.00000000 - 60 C 6.0000 6.57821439 -2.89244519 0.00000000 - 61 C 6.0000 6.57821439 2.89244519 0.00000000 - 62 C 6.0000 7.02157966 -4.25203838 0.00000000 - 63 C 6.0000 7.02157966 4.25203838 0.00000000 - 64 N 7.0000 7.69744258 -2.10961304 0.00000000 - 65 N 7.0000 7.69744258 2.10961304 0.00000000 - 66 H 1.0000 7.70650435 -1.08831220 0.00000000 - 67 H 1.0000 7.70650435 1.08831220 0.00000000 - 68 C 6.0000 8.38692961 -4.24920097 0.00000000 - 69 C 6.0000 8.38692961 4.24920097 0.00000000 - 70 C 6.0000 8.82495359 -2.88813257 0.00000000 - 71 C 6.0000 8.82495359 2.88813257 0.00000000 - 72 H 1.0000 9.05535648 -5.10630304 0.00000000 - 73 H 1.0000 9.05535648 5.10630304 0.00000000 - 74 N 7.0000 9.70458289 0.00000000 0.00000000 - 75 C 6.0000 10.12799741 -2.41457338 0.00000000 - 76 C 6.0000 10.12799741 2.41457338 0.00000000 - 77 C 6.0000 10.53054773 -1.07949669 0.00000000 - 78 C 6.0000 10.53054773 1.07949669 0.00000000 - 79 H 1.0000 10.91550612 -3.16929606 0.00000000 - 80 H 1.0000 10.91550612 3.16929606 0.00000000 - 81 C 6.0000 11.92733377 -0.67419001 0.00000000 - 82 C 6.0000 11.92733377 0.67419001 0.00000000 - 83 H 1.0000 12.77626055 -1.35417648 0.00000000 - 84 H 1.0000 12.77626055 1.35417648 0.00000000 - - Atomic Mass - ----------- - - H 1.007825 - C 12.000000 - N 14.003070 - - - Effective nuclear repulsion energy (a.u.) 6581.2798999573 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name D2h - Group number 26 - Group order 8 - No. of unique centers 23 - - Symmetry unique atoms - - 1 3 5 7 9 11 12 14 16 18 20 22 24 26 28 - 29 31 33 35 37 39 41 42 - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value - ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 3 1.08768 - 2 Stretch 2 4 1.08768 - 3 Stretch 3 4 1.34838 - 4 Stretch 3 7 1.45440 - 5 Stretch 4 8 1.45440 - 6 Stretch 5 9 1.09077 - 7 Stretch 6 10 1.09077 - 8 Stretch 7 9 1.39444 - 9 Stretch 7 11 1.35924 - 10 Stretch 8 10 1.39444 - 11 Stretch 8 11 1.35924 - 12 Stretch 9 14 1.38643 - 13 Stretch 10 15 1.38643 - 14 Stretch 12 16 1.08693 - 15 Stretch 13 17 1.08693 - 16 Stretch 14 16 1.42982 - 17 Stretch 14 20 1.37017 - 18 Stretch 15 17 1.42982 - 19 Stretch 15 21 1.37017 - 20 Stretch 16 22 1.36535 - 21 Stretch 17 23 1.36535 - 22 Stretch 18 20 1.02134 - 23 Stretch 19 21 1.02134 - 24 Stretch 20 24 1.36583 - 25 Stretch 21 25 1.36583 - 26 Stretch 22 24 1.43006 - 27 Stretch 22 26 1.08674 - 28 Stretch 23 25 1.43006 - 29 Stretch 23 27 1.08674 - 30 Stretch 24 29 1.39095 - 31 Stretch 25 30 1.39095 - 32 Stretch 28 31 1.36088 - 33 Stretch 28 32 1.36088 - 34 Stretch 29 31 1.38410 - 35 Stretch 29 33 1.09061 - 36 Stretch 30 32 1.38410 - 37 Stretch 30 34 1.09061 - 38 Stretch 31 35 1.46543 - 39 Stretch 32 36 1.46543 - 40 Stretch 35 36 1.43352 - 41 Stretch 35 37 1.29568 - 42 Stretch 36 38 1.29568 - 43 Stretch 37 39 1.37893 - 44 Stretch 38 40 1.37893 - 45 Stretch 39 40 1.43775 - 46 Stretch 39 42 1.39061 - 47 Stretch 40 43 1.39061 - 48 Stretch 41 42 1.08928 - 49 Stretch 42 45 1.39061 - 50 Stretch 43 44 1.08928 - 51 Stretch 43 46 1.39061 - 52 Stretch 45 46 1.43775 - 53 Stretch 45 47 1.37893 - 54 Stretch 46 48 1.37893 - 55 Stretch 47 49 1.29568 - 56 Stretch 48 50 1.29568 - 57 Stretch 49 50 1.43352 - 58 Stretch 49 53 1.46543 - 59 Stretch 50 54 1.46543 - 60 Stretch 51 55 1.09061 - 61 Stretch 52 56 1.09061 - 62 Stretch 53 55 1.38410 - 63 Stretch 53 57 1.36088 - 64 Stretch 54 56 1.38410 - 65 Stretch 54 57 1.36088 - 66 Stretch 55 60 1.39095 - 67 Stretch 56 61 1.39095 - 68 Stretch 58 62 1.08674 - 69 Stretch 59 63 1.08674 - 70 Stretch 60 62 1.43006 - 71 Stretch 60 64 1.36583 - 72 Stretch 61 63 1.43006 - 73 Stretch 61 65 1.36583 - 74 Stretch 62 68 1.36535 - 75 Stretch 63 69 1.36535 - 76 Stretch 64 66 1.02134 - 77 Stretch 64 70 1.37017 - 78 Stretch 65 67 1.02134 - 79 Stretch 65 71 1.37017 - 80 Stretch 68 70 1.42982 - 81 Stretch 68 72 1.08693 - 82 Stretch 69 71 1.42982 - 83 Stretch 69 73 1.08693 - 84 Stretch 70 75 1.38643 - 85 Stretch 71 76 1.38643 - 86 Stretch 74 77 1.35924 - 87 Stretch 74 78 1.35924 - 88 Stretch 75 77 1.39444 - 89 Stretch 75 79 1.09077 - 90 Stretch 76 78 1.39444 - 91 Stretch 76 80 1.09077 - 92 Stretch 77 81 1.45440 - 93 Stretch 78 82 1.45440 - 94 Stretch 81 82 1.34838 - 95 Stretch 81 83 1.08768 - 96 Stretch 82 84 1.08768 - 97 Bend 1 3 4 128.69457 - 98 Bend 1 3 7 125.12424 - 99 Bend 2 4 3 128.69457 - 100 Bend 2 4 8 125.12424 - 101 Bend 3 4 8 106.18119 - 102 Bend 3 7 9 122.96022 - 103 Bend 3 7 11 111.23981 - 104 Bend 4 3 7 106.18119 - 105 Bend 4 8 10 122.96022 - 106 Bend 4 8 11 111.23981 - 107 Bend 5 9 7 117.00311 - 108 Bend 5 9 14 116.24543 - 109 Bend 6 10 8 117.00311 - 110 Bend 6 10 15 116.24543 - 111 Bend 7 9 14 126.75146 - 112 Bend 7 11 8 105.15799 - 113 Bend 8 10 15 126.75146 - 114 Bend 9 7 11 125.79996 - 115 Bend 9 14 16 127.81183 - 116 Bend 9 14 20 125.40342 - 117 Bend 10 8 11 125.79996 - 118 Bend 10 15 17 127.81183 - 119 Bend 10 15 21 125.40342 - 120 Bend 12 16 14 124.21105 - 121 Bend 12 16 22 127.83048 - 122 Bend 13 17 15 124.21105 - 123 Bend 13 17 23 127.83048 - 124 Bend 14 16 22 107.95847 - 125 Bend 14 20 18 124.11580 - 126 Bend 14 20 24 110.40539 - 127 Bend 15 17 23 107.95847 - 128 Bend 15 21 19 124.11580 - 129 Bend 15 21 25 110.40539 - 130 Bend 16 14 20 106.78475 - 131 Bend 16 22 24 107.94215 - 132 Bend 16 22 26 127.94916 - 133 Bend 17 15 21 106.78475 - 134 Bend 17 23 25 107.94215 - 135 Bend 17 23 27 127.94916 - 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359 Torsion 34 30 32 36 0.00000 - 360 Torsion 35 36 38 40 0.00000 - 361 Torsion 35 37 39 40 0.00000 - 362 Torsion 35 37 39 42 180.00000 - 363 Torsion 36 35 37 39 0.00000 - 364 Torsion 36 38 40 39 0.00000 - 365 Torsion 36 38 40 43 180.00000 - 366 Torsion 37 35 36 38 0.00000 - 367 Torsion 37 39 40 38 0.00000 - 368 Torsion 37 39 40 43 180.00000 - 369 Torsion 37 39 42 41 0.00000 - 370 Torsion 37 39 42 45 180.00000 - 371 Torsion 38 40 39 42 180.00000 - 372 Torsion 38 40 43 44 0.00000 - 373 Torsion 38 40 43 46 180.00000 - 374 Torsion 39 40 43 44 180.00000 - 375 Torsion 39 40 43 46 0.00000 - 376 Torsion 39 42 45 46 0.00000 - 377 Torsion 39 42 45 47 180.00000 - 378 Torsion 40 39 42 41 180.00000 - 379 Torsion 40 39 42 45 0.00000 - 380 Torsion 40 43 46 45 0.00000 - 381 Torsion 40 43 46 48 180.00000 - 382 Torsion 41 42 45 46 180.00000 - 383 Torsion 41 42 45 47 0.00000 - 384 Torsion 42 39 40 43 0.00000 - 385 Torsion 42 45 46 43 0.00000 - 386 Torsion 42 45 46 48 180.00000 - 387 Torsion 42 45 47 49 180.00000 - 388 Torsion 43 46 45 47 180.00000 - 389 Torsion 43 46 48 50 180.00000 - 390 Torsion 44 43 46 45 180.00000 - 391 Torsion 44 43 46 48 0.00000 - 392 Torsion 45 46 48 50 0.00000 - 393 Torsion 45 47 49 50 0.00000 - 394 Torsion 45 47 49 53 180.00000 - 395 Torsion 46 45 47 49 0.00000 - 396 Torsion 46 48 50 49 0.00000 - 397 Torsion 46 48 50 54 180.00000 - 398 Torsion 47 45 46 48 0.00000 - 399 Torsion 47 49 50 48 0.00000 - 400 Torsion 47 49 50 54 180.00000 - 401 Torsion 47 49 53 55 0.00000 - 402 Torsion 47 49 53 57 180.00000 - 403 Torsion 48 50 49 53 180.00000 - 404 Torsion 48 50 54 56 0.00000 - 405 Torsion 48 50 54 57 180.00000 - 406 Torsion 49 50 54 56 180.00000 - 407 Torsion 49 50 54 57 0.00000 - 408 Torsion 49 53 55 51 -0.00000 - 409 Torsion 49 53 55 60 180.00000 - 410 Torsion 49 53 57 54 0.00000 - 411 Torsion 50 49 53 55 180.00000 - 412 Torsion 50 49 53 57 0.00000 - 413 Torsion 50 54 56 52 0.00000 - 414 Torsion 50 54 56 61 180.00000 - 415 Torsion 50 54 57 53 -0.00000 - 416 Torsion 51 55 53 57 180.00000 - 417 Torsion 51 55 60 62 0.00000 - 418 Torsion 51 55 60 64 180.00000 - 419 Torsion 52 56 54 57 180.00000 - 420 Torsion 52 56 61 63 0.00000 - 421 Torsion 52 56 61 65 180.00000 - 422 Torsion 53 49 50 54 0.00000 - 423 Torsion 53 55 60 62 180.00000 - 424 Torsion 53 55 60 64 0.00000 - 425 Torsion 53 57 54 56 180.00000 - 426 Torsion 54 56 61 63 180.00000 - 427 Torsion 54 56 61 65 0.00000 - 428 Torsion 54 57 53 55 180.00000 - 429 Torsion 55 60 62 58 -0.00000 - 430 Torsion 55 60 62 68 180.00000 - 431 Torsion 55 60 64 66 0.00000 - 432 Torsion 55 60 64 70 180.00000 - 433 Torsion 56 61 63 59 0.00000 - 434 Torsion 56 61 63 69 180.00000 - 435 Torsion 56 61 65 67 0.00000 - 436 Torsion 56 61 65 71 180.00000 - 437 Torsion 57 53 55 60 0.00000 - 438 Torsion 57 54 56 61 0.00000 - 439 Torsion 58 62 60 64 180.00000 - 440 Torsion 58 62 68 70 180.00000 - 441 Torsion 58 62 68 72 0.00000 - 442 Torsion 59 63 61 65 180.00000 - 443 Torsion 59 63 69 71 180.00000 - 444 Torsion 59 63 69 73 0.00000 - 445 Torsion 60 62 68 70 0.00000 - 446 Torsion 60 62 68 72 180.00000 - 447 Torsion 60 64 70 68 -0.00000 - 448 Torsion 60 64 70 75 180.00000 - 449 Torsion 61 63 69 71 0.00000 - 450 Torsion 61 63 69 73 180.00000 - 451 Torsion 61 65 71 69 0.00000 - 452 Torsion 61 65 71 76 180.00000 - 453 Torsion 62 60 64 66 180.00000 - 454 Torsion 62 60 64 70 0.00000 - 455 Torsion 62 68 70 64 0.00000 - 456 Torsion 62 68 70 75 180.00000 - 457 Torsion 63 61 65 67 180.00000 - 458 Torsion 63 61 65 71 0.00000 - 459 Torsion 63 69 71 65 -0.00000 - 460 Torsion 63 69 71 76 180.00000 - 461 Torsion 64 60 62 68 0.00000 - 462 Torsion 64 70 68 72 180.00000 - 463 Torsion 64 70 75 77 0.00000 - 464 Torsion 64 70 75 79 180.00000 - 465 Torsion 65 61 63 69 0.00000 - 466 Torsion 65 71 69 73 180.00000 - 467 Torsion 65 71 76 78 0.00000 - 468 Torsion 65 71 76 80 180.00000 - 469 Torsion 66 64 70 68 180.00000 - 470 Torsion 66 64 70 75 0.00000 - 471 Torsion 67 65 71 69 180.00000 - 472 Torsion 67 65 71 76 0.00000 - 473 Torsion 68 70 75 77 180.00000 - 474 Torsion 68 70 75 79 0.00000 - 475 Torsion 69 71 76 78 180.00000 - 476 Torsion 69 71 76 80 0.00000 - 477 Torsion 70 75 77 74 0.00000 - 478 Torsion 70 75 77 81 180.00000 - 479 Torsion 71 76 78 74 -0.00000 - 480 Torsion 71 76 78 82 180.00000 - 481 Torsion 72 68 70 75 0.00000 - 482 Torsion 73 69 71 76 0.00000 - 483 Torsion 74 77 75 79 180.00000 - 484 Torsion 74 77 81 82 0.00000 - 485 Torsion 74 77 81 83 180.00000 - 486 Torsion 74 78 76 80 180.00000 - 487 Torsion 74 78 82 81 0.00000 - 488 Torsion 74 78 82 84 180.00000 - 489 Torsion 75 77 74 78 180.00000 - 490 Torsion 75 77 81 82 180.00000 - 491 Torsion 75 77 81 83 0.00000 - 492 Torsion 76 78 74 77 180.00000 - 493 Torsion 76 78 82 81 180.00000 - 494 Torsion 76 78 82 84 0.00000 - 495 Torsion 77 74 78 82 0.00000 - 496 Torsion 77 81 82 78 0.00000 - 497 Torsion 77 81 82 84 180.00000 - 498 Torsion 78 74 77 81 0.00000 - 499 Torsion 78 82 81 83 180.00000 - 500 Torsion 79 75 77 81 0.00000 - 501 Torsion 80 76 78 82 0.00000 - 502 Torsion 83 81 82 84 0.00000 - - - XYZ format geometry - ------------------- - 84 - geometry - H -12.77626055 -1.35417648 0.00000000 - H -12.77626055 1.35417648 0.00000000 - C -11.92733377 -0.67419001 0.00000000 - C -11.92733377 0.67419001 0.00000000 - H -10.91550612 -3.16929606 0.00000000 - H -10.91550612 3.16929606 0.00000000 - C -10.53054773 -1.07949669 0.00000000 - C -10.53054773 1.07949669 0.00000000 - C -10.12799741 -2.41457338 0.00000000 - C -10.12799741 2.41457338 0.00000000 - N -9.70458289 0.00000000 0.00000000 - H -9.05535648 -5.10630304 0.00000000 - H -9.05535648 5.10630304 0.00000000 - C -8.82495359 -2.88813257 0.00000000 - C -8.82495359 2.88813257 0.00000000 - C -8.38692961 -4.24920097 0.00000000 - C -8.38692961 4.24920097 0.00000000 - H -7.70650435 -1.08831220 0.00000000 - H -7.70650435 1.08831220 0.00000000 - N -7.69744258 -2.10961304 0.00000000 - N -7.69744258 2.10961304 0.00000000 - C -7.02157966 -4.25203838 0.00000000 - C -7.02157966 4.25203838 0.00000000 - C -6.57821439 -2.89244519 0.00000000 - C -6.57821439 2.89244519 0.00000000 - H -6.35505884 -5.11038077 0.00000000 - H -6.35505884 5.11038077 0.00000000 - N -5.65839959 0.00000000 0.00000000 - C -5.26649554 -2.42970347 0.00000000 - C -5.26649554 2.42970347 0.00000000 - C -4.86446289 -1.10528304 0.00000000 - C -4.86446289 1.10528304 0.00000000 - H -4.46838689 -3.17297996 0.00000000 - H -4.46838689 3.17297996 0.00000000 - C -3.45147343 -0.71676164 0.00000000 - C -3.45147343 0.71676164 0.00000000 - N -2.38151207 -1.44748897 0.00000000 - N -2.38151207 1.44748897 0.00000000 - C -1.21080050 -0.71887652 0.00000000 - C -1.21080050 0.71887652 0.00000000 - H 0.00000000 -2.49209217 0.00000000 - C 0.00000000 -1.40280773 0.00000000 - C 0.00000000 1.40280773 0.00000000 - H 0.00000000 2.49209217 0.00000000 - C 1.21080050 -0.71887652 0.00000000 - C 1.21080050 0.71887652 0.00000000 - N 2.38151207 -1.44748897 0.00000000 - N 2.38151207 1.44748897 0.00000000 - C 3.45147343 -0.71676164 0.00000000 - C 3.45147343 0.71676164 0.00000000 - H 4.46838689 -3.17297996 0.00000000 - H 4.46838689 3.17297996 0.00000000 - C 4.86446289 -1.10528304 0.00000000 - C 4.86446289 1.10528304 0.00000000 - C 5.26649554 -2.42970347 0.00000000 - C 5.26649554 2.42970347 0.00000000 - N 5.65839959 0.00000000 0.00000000 - H 6.35505884 -5.11038077 0.00000000 - H 6.35505884 5.11038077 0.00000000 - C 6.57821439 -2.89244519 0.00000000 - C 6.57821439 2.89244519 0.00000000 - C 7.02157966 -4.25203838 0.00000000 - C 7.02157966 4.25203838 0.00000000 - N 7.69744258 -2.10961304 0.00000000 - N 7.69744258 2.10961304 0.00000000 - H 7.70650435 -1.08831220 0.00000000 - H 7.70650435 1.08831220 0.00000000 - C 8.38692961 -4.24920097 0.00000000 - C 8.38692961 4.24920097 0.00000000 - C 8.82495359 -2.88813257 0.00000000 - C 8.82495359 2.88813257 0.00000000 - H 9.05535648 -5.10630304 0.00000000 - H 9.05535648 5.10630304 0.00000000 - N 9.70458289 0.00000000 0.00000000 - C 10.12799741 -2.41457338 0.00000000 - C 10.12799741 2.41457338 0.00000000 - C 10.53054773 -1.07949669 0.00000000 - C 10.53054773 1.07949669 0.00000000 - H 10.91550612 -3.16929606 0.00000000 - H 10.91550612 3.16929606 0.00000000 - C 11.92733377 -0.67419001 0.00000000 - C 11.92733377 0.67419001 0.00000000 - H 12.77626055 -1.35417648 0.00000000 - H 12.77626055 1.35417648 0.00000000 - - ============================================================================== - internuclear distances - ------------------------------------------------------------------------------ - center one | center two | atomic units | angstroms - ------------------------------------------------------------------------------ - 3 C | 1 H | 2.05543 | 1.08768 - 4 C | 2 H | 2.05543 | 1.08768 - 4 C | 3 C | 2.54807 | 1.34838 - 7 C | 3 C | 2.74842 | 1.45440 - 8 C | 4 C | 2.74842 | 1.45440 - 9 C | 5 H | 2.06125 | 1.09077 - 9 C | 7 C | 2.63512 | 1.39444 - 10 C | 6 H | 2.06125 | 1.09077 - 10 C | 8 C | 2.63512 | 1.39444 - 11 N | 7 C | 2.56859 | 1.35924 - 11 N | 8 C | 2.56859 | 1.35924 - 14 C | 9 C | 2.61997 | 1.38643 - 15 C | 10 C | 2.61997 | 1.38643 - 16 C | 12 H | 2.05400 | 1.08693 - 16 C | 14 C | 2.70196 | 1.42982 - 17 C | 13 H | 2.05400 | 1.08693 - 17 C | 15 C | 2.70196 | 1.42982 - 20 N | 14 C | 2.58925 | 1.37017 - 20 N | 18 H | 1.93005 | 1.02134 - 21 N | 15 C | 2.58925 | 1.37017 - 21 N | 19 H | 1.93005 | 1.02134 - 22 C | 16 C | 2.58014 | 1.36535 - 23 C | 17 C | 2.58014 | 1.36535 - 24 C | 20 N | 2.58105 | 1.36583 - 24 C | 22 C | 2.70242 | 1.43006 - 25 C | 21 N | 2.58105 | 1.36583 - 25 C | 23 C | 2.70242 | 1.43006 - 26 H | 22 C | 2.05364 | 1.08674 - 27 H | 23 C | 2.05364 | 1.08674 - 29 C | 24 C | 2.62851 | 1.39095 - 30 C | 25 C | 2.62851 | 1.39095 - 31 C | 28 N | 2.57168 | 1.36088 - 31 C | 29 C | 2.61556 | 1.38410 - 32 C | 28 N | 2.57168 | 1.36088 - 32 C | 30 C | 2.61556 | 1.38410 - 33 H | 29 C | 2.06096 | 1.09061 - 34 H | 30 C | 2.06096 | 1.09061 - 35 C | 31 C | 2.76926 | 1.46543 - 36 C | 32 C | 2.76926 | 1.46543 - 36 C | 35 C | 2.70897 | 1.43352 - 37 N | 35 C | 2.44848 | 1.29568 - 38 N | 36 C | 2.44848 | 1.29568 - 39 C | 37 N | 2.60580 | 1.37893 - 40 C | 38 N | 2.60580 | 1.37893 - 40 C | 39 C | 2.71696 | 1.43775 - 42 C | 39 C | 2.62787 | 1.39061 - 42 C | 41 H | 2.05845 | 1.08928 - 43 C | 40 C | 2.62787 | 1.39061 - 44 H | 43 C | 2.05845 | 1.08928 - 45 C | 42 C | 2.62787 | 1.39061 - 46 C | 43 C | 2.62787 | 1.39061 - 46 C | 45 C | 2.71696 | 1.43775 - 47 N | 45 C | 2.60580 | 1.37893 - 48 N | 46 C | 2.60580 | 1.37893 - 49 C | 47 N | 2.44848 | 1.29568 - 50 C | 48 N | 2.44848 | 1.29568 - 50 C | 49 C | 2.70897 | 1.43352 - 53 C | 49 C | 2.76926 | 1.46543 - 54 C | 50 C | 2.76926 | 1.46543 - 55 C | 51 H | 2.06096 | 1.09061 - 55 C | 53 C | 2.61556 | 1.38410 - 56 C | 52 H | 2.06096 | 1.09061 - 56 C | 54 C | 2.61556 | 1.38410 - 57 N | 53 C | 2.57168 | 1.36088 - 57 N | 54 C | 2.57168 | 1.36088 - 60 C | 55 C | 2.62851 | 1.39095 - 61 C | 56 C | 2.62851 | 1.39095 - 62 C | 58 H | 2.05364 | 1.08674 - 62 C | 60 C | 2.70242 | 1.43006 - 63 C | 59 H | 2.05364 | 1.08674 - 63 C | 61 C | 2.70242 | 1.43006 - 64 N | 60 C | 2.58105 | 1.36583 - 65 N | 61 C | 2.58105 | 1.36583 - 66 H | 64 N | 1.93005 | 1.02134 - 67 H | 65 N | 1.93005 | 1.02134 - 68 C | 62 C | 2.58014 | 1.36535 - 69 C | 63 C | 2.58014 | 1.36535 - 70 C | 64 N | 2.58925 | 1.37017 - 70 C | 68 C | 2.70196 | 1.42982 - 71 C | 65 N | 2.58925 | 1.37017 - 71 C | 69 C | 2.70196 | 1.42982 - 72 H | 68 C | 2.05400 | 1.08693 - 73 H | 69 C | 2.05400 | 1.08693 - 75 C | 70 C | 2.61997 | 1.38643 - 76 C | 71 C | 2.61997 | 1.38643 - 77 C | 74 N | 2.56859 | 1.35924 - 77 C | 75 C | 2.63512 | 1.39444 - 78 C | 74 N | 2.56859 | 1.35924 - 78 C | 76 C | 2.63512 | 1.39444 - 79 H | 75 C | 2.06125 | 1.09077 - 80 H | 76 C | 2.06125 | 1.09077 - 81 C | 77 C | 2.74842 | 1.45440 - 82 C | 78 C | 2.74842 | 1.45440 - 82 C | 81 C | 2.54807 | 1.34838 - 83 H | 81 C | 2.05543 | 1.08768 - 84 H | 82 C | 2.05543 | 1.08768 - ------------------------------------------------------------------------------ - number of included internuclear distances: 96 - ============================================================================== - - - - ============================================================================== - internuclear angles - ------------------------------------------------------------------------------ - center 1 | center 2 | center 3 | degrees - ------------------------------------------------------------------------------ - 1 H | 3 C | 4 C | 128.69 - 1 H | 3 C | 7 C | 125.12 - 4 C | 3 C | 7 C | 106.18 - 2 H | 4 C | 3 C | 128.69 - 2 H | 4 C | 8 C | 125.12 - 3 C | 4 C | 8 C | 106.18 - 3 C | 7 C | 9 C | 122.96 - 3 C | 7 C | 11 N | 111.24 - 9 C | 7 C | 11 N | 125.80 - 4 C | 8 C | 10 C | 122.96 - 4 C | 8 C | 11 N | 111.24 - 10 C | 8 C | 11 N | 125.80 - 5 H | 9 C | 7 C | 117.00 - 5 H | 9 C | 14 C | 116.25 - 7 C | 9 C | 14 C | 126.75 - 6 H | 10 C | 8 C | 117.00 - 6 H | 10 C | 15 C | 116.25 - 8 C | 10 C | 15 C | 126.75 - 7 C | 11 N | 8 C | 105.16 - 9 C | 14 C | 16 C | 127.81 - 9 C | 14 C | 20 N | 125.40 - 16 C | 14 C | 20 N | 106.78 - 10 C | 15 C | 17 C | 127.81 - 10 C | 15 C | 21 N | 125.40 - 17 C | 15 C | 21 N | 106.78 - 12 H | 16 C | 14 C | 124.21 - 12 H | 16 C | 22 C | 127.83 - 14 C | 16 C | 22 C | 107.96 - 13 H | 17 C | 15 C | 124.21 - 13 H | 17 C | 23 C | 127.83 - 15 C | 17 C | 23 C | 107.96 - 14 C | 20 N | 18 H | 124.12 - 14 C | 20 N | 24 C | 110.41 - 18 H | 20 N | 24 C | 125.48 - 15 C | 21 N | 19 H | 124.12 - 15 C | 21 N | 25 C | 110.41 - 19 H | 21 N | 25 C | 125.48 - 16 C | 22 C | 24 C | 107.94 - 16 C | 22 C | 26 H | 127.95 - 24 C | 22 C | 26 H | 124.11 - 17 C | 23 C | 25 C | 107.94 - 17 C | 23 C | 27 H | 127.95 - 25 C | 23 C | 27 H | 124.11 - 20 N | 24 C | 22 C | 106.91 - 20 N | 24 C | 29 C | 125.60 - 22 C | 24 C | 29 C | 127.49 - 21 N | 25 C | 23 C | 106.91 - 21 N | 25 C | 30 C | 125.60 - 23 C | 25 C | 30 C | 127.49 - 31 C | 28 N | 32 C | 108.62 - 24 C | 29 C | 31 C | 126.32 - 24 C | 29 C | 33 H | 117.61 - 31 C | 29 C | 33 H | 116.08 - 25 C | 30 C | 32 C | 126.32 - 25 C | 30 C | 34 H | 117.61 - 32 C | 30 C | 34 H | 116.08 - 28 N | 31 C | 29 C | 127.42 - 28 N | 31 C | 35 C | 110.32 - 29 C | 31 C | 35 C | 122.26 - 28 N | 32 C | 30 C | 127.42 - 28 N | 32 C | 36 C | 110.32 - 30 C | 32 C | 36 C | 122.26 - 31 C | 35 C | 36 C | 105.37 - 31 C | 35 C | 37 N | 130.29 - 36 C | 35 C | 37 N | 124.33 - 32 C | 36 C | 35 C | 105.37 - 32 C | 36 C | 38 N | 130.29 - 35 C | 36 C | 38 N | 124.33 - 35 C | 37 N | 39 C | 113.77 - 36 C | 38 N | 40 C | 113.77 - 37 N | 39 C | 40 C | 121.90 - 37 N | 39 C | 42 C | 118.64 - 40 C | 39 C | 42 C | 119.46 - 38 N | 40 C | 39 C | 121.90 - 38 N | 40 C | 43 C | 118.64 - 39 C | 40 C | 43 C | 119.46 - 39 C | 42 C | 41 H | 119.46 - 39 C | 42 C | 45 C | 121.08 - 41 H | 42 C | 45 C | 119.46 - 40 C | 43 C | 44 H | 119.46 - 40 C | 43 C | 46 C | 121.08 - 44 H | 43 C | 46 C | 119.46 - 42 C | 45 C | 46 C | 119.46 - 42 C | 45 C | 47 N | 118.64 - 46 C | 45 C | 47 N | 121.90 - 43 C | 46 C | 45 C | 119.46 - 43 C | 46 C | 48 N | 118.64 - 45 C | 46 C | 48 N | 121.90 - 45 C | 47 N | 49 C | 113.77 - 46 C | 48 N | 50 C | 113.77 - 47 N | 49 C | 50 C | 124.33 - 47 N | 49 C | 53 C | 130.29 - 50 C | 49 C | 53 C | 105.37 - 48 N | 50 C | 49 C | 124.33 - 48 N | 50 C | 54 C | 130.29 - 49 C | 50 C | 54 C | 105.37 - 49 C | 53 C | 55 C | 122.26 - 49 C | 53 C | 57 N | 110.32 - 55 C | 53 C | 57 N | 127.42 - 50 C | 54 C | 56 C | 122.26 - 50 C | 54 C | 57 N | 110.32 - 56 C | 54 C | 57 N | 127.42 - 51 H | 55 C | 53 C | 116.08 - 51 H | 55 C | 60 C | 117.61 - 53 C | 55 C | 60 C | 126.32 - 52 H | 56 C | 54 C | 116.08 - 52 H | 56 C | 61 C | 117.61 - 54 C | 56 C | 61 C | 126.32 - 53 C | 57 N | 54 C | 108.62 - 55 C | 60 C | 62 C | 127.49 - 55 C | 60 C | 64 N | 125.60 - 62 C | 60 C | 64 N | 106.91 - 56 C | 61 C | 63 C | 127.49 - 56 C | 61 C | 65 N | 125.60 - 63 C | 61 C | 65 N | 106.91 - 58 H | 62 C | 60 C | 124.11 - 58 H | 62 C | 68 C | 127.95 - 60 C | 62 C | 68 C | 107.94 - 59 H | 63 C | 61 C | 124.11 - 59 H | 63 C | 69 C | 127.95 - 61 C | 63 C | 69 C | 107.94 - 60 C | 64 N | 66 H | 125.48 - 60 C | 64 N | 70 C | 110.41 - 66 H | 64 N | 70 C | 124.12 - 61 C | 65 N | 67 H | 125.48 - 61 C | 65 N | 71 C | 110.41 - 67 H | 65 N | 71 C | 124.12 - 62 C | 68 C | 70 C | 107.96 - 62 C | 68 C | 72 H | 127.83 - 70 C | 68 C | 72 H | 124.21 - 63 C | 69 C | 71 C | 107.96 - 63 C | 69 C | 73 H | 127.83 - 71 C | 69 C | 73 H | 124.21 - 64 N | 70 C | 68 C | 106.78 - 64 N | 70 C | 75 C | 125.40 - 68 C | 70 C | 75 C | 127.81 - 65 N | 71 C | 69 C | 106.78 - 65 N | 71 C | 76 C | 125.40 - 69 C | 71 C | 76 C | 127.81 - 77 C | 74 N | 78 C | 105.16 - 70 C | 75 C | 77 C | 126.75 - 70 C | 75 C | 79 H | 116.25 - 77 C | 75 C | 79 H | 117.00 - 71 C | 76 C | 78 C | 126.75 - 71 C | 76 C | 80 H | 116.25 - 78 C | 76 C | 80 H | 117.00 - 74 N | 77 C | 75 C | 125.80 - 74 N | 77 C | 81 C | 111.24 - 75 C | 77 C | 81 C | 122.96 - 74 N | 78 C | 76 C | 125.80 - 74 N | 78 C | 82 C | 111.24 - 76 C | 78 C | 82 C | 122.96 - 77 C | 81 C | 82 C | 106.18 - 77 C | 81 C | 83 H | 125.12 - 82 C | 81 C | 83 H | 128.69 - 78 C | 82 C | 81 C | 106.18 - 78 C | 82 C | 84 H | 125.12 - 81 C | 82 C | 84 H | 128.69 - ------------------------------------------------------------------------------ - number of included internuclear angles: 158 - ============================================================================== - - - - library name resolved from: environment - library file name is: - - - - Summary of "ao basis" -> "" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - * 6-31G* on all atoms - - - library name resolved from: environment - library file name is: - - - - Summary of "cd basis" -> "" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - * Weigend Coulomb Fitting on all atoms - - - tddft_input: filename not found; default name will be used - - NWChem DFT Module - ----------------- - - - p2ta_VEMExc_StressTest: Porphyrin in DMSO with RI fitting - - - Basis "ao basis" -> "ao basis" (spherical) - ----- - H (Hydrogen) - ------------ - Exponent Coefficients - -------------- --------------------------------------------------------- - 1 S 1.87311370E+01 0.033495 - 1 S 2.82539370E+00 0.234727 - 1 S 6.40121700E-01 0.813757 - - 2 S 1.61277800E-01 1.000000 - - C (Carbon) - ---------- - Exponent Coefficients - -------------- --------------------------------------------------------- - 1 S 3.04752490E+03 0.001835 - 1 S 4.57369510E+02 0.014037 - 1 S 1.03948690E+02 0.068843 - 1 S 2.92101550E+01 0.232184 - 1 S 9.28666300E+00 0.467941 - 1 S 3.16392700E+00 0.362312 - - 2 S 7.86827240E+00 -0.119332 - 2 S 1.88128850E+00 -0.160854 - 2 S 5.44249300E-01 1.143456 - - 3 P 7.86827240E+00 0.068999 - 3 P 1.88128850E+00 0.316424 - 3 P 5.44249300E-01 0.744308 - - 4 S 1.68714400E-01 1.000000 - - 5 P 1.68714400E-01 1.000000 - - 6 D 8.00000000E-01 1.000000 - - N (Nitrogen) - ------------ - Exponent Coefficients - -------------- --------------------------------------------------------- - 1 S 4.17351100E+03 0.001835 - 1 S 6.27457900E+02 0.013995 - 1 S 1.42902100E+02 0.068587 - 1 S 4.02343300E+01 0.232241 - 1 S 1.28202100E+01 0.469070 - 1 S 4.39043700E+00 0.360455 - - 2 S 1.16263580E+01 -0.114961 - 2 S 2.71628000E+00 -0.169118 - 2 S 7.72218000E-01 1.145852 - - 3 P 1.16263580E+01 0.067580 - 3 P 2.71628000E+00 0.323907 - 3 P 7.72218000E-01 0.740895 - - 4 S 2.12031300E-01 1.000000 - - 5 P 2.12031300E-01 1.000000 - - 6 D 8.00000000E-01 1.000000 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - H 6-31G* 2 2 2s - C 6-31G* 6 14 3s2p1d - N 6-31G* 6 14 3s2p1d - - - Basis "cd basis" -> "cd basis" (spherical) - ----- - H (Hydrogen) - ------------ - Exponent Coefficients - -------------- --------------------------------------------------------- - 1 S 1.56752927E+01 0.018689 - 1 S 3.60635780E+00 0.063167 - 1 S 1.20800160E+00 0.120461 - - 2 S 4.72679400E-01 1.000000 - - 3 S 2.01810000E-01 1.000000 - - 4 P 2.02813650E+00 1.000000 - 4 P 5.35873000E-01 1.000000 - - 5 D 2.21651240E+00 1.000000 - - C (Carbon) - ---------- - Exponent Coefficients - -------------- --------------------------------------------------------- - 1 S 1.86109163E+03 0.074417 - 1 S 6.42993976E+02 0.165396 - 1 S 2.35110573E+02 0.557648 - 1 S 9.07028894E+01 1.310830 - 1 S 3.67794552E+01 2.169468 - 1 S 1.56046273E+01 1.766885 - 1 S 6.89072940E+00 0.293077 - - 2 S 3.14788500E+00 1.000000 - - 3 S 1.47772870E+00 1.000000 - - 4 S 7.07646600E-01 1.000000 - - 5 S 3.43012200E-01 1.000000 - - 6 S 1.66945300E-01 1.000000 - - 7 P 1.35472892E+01 -0.020648 - 7 P 5.46694190E+00 -0.011528 - - 8 P 2.17517210E+00 1.000000 - - 9 P 8.58219400E-01 1.000000 - - 10 P 3.37672000E-01 1.000000 - - 11 D 5.92872530E+00 -0.022595 - 11 D 1.98092090E+00 -0.047683 - - 12 D 8.05541700E-01 1.000000 - - 13 D 3.53124400E-01 1.000000 - - 14 F 1.67556260E+00 0.008880 - 14 F 5.99753600E-01 0.006990 - - 15 G 1.00246000E+00 1.000000 - - N (Nitrogen) - ------------ - Exponent Coefficients - -------------- --------------------------------------------------------- - 1 S 2.54294018E+03 0.090467 - 1 S 1.02954729E+03 0.145568 - 1 S 4.24905355E+02 0.459409 - 1 S 1.78457371E+02 1.139286 - 1 S 7.61362742E+01 2.179589 - 1 S 3.29338653E+01 2.760431 - 1 S 1.44155436E+01 1.283745 - - 2 S 6.37188910E+00 1.000000 - - 3 S 2.83817420E+00 1.000000 - - 4 S 1.27117930E+00 1.000000 - - 5 S 5.71240700E-01 1.000000 - - 6 S 2.56988700E-01 1.000000 - - 7 P 1.78975990E+01 -0.033066 - 7 P 6.53463190E+00 0.004158 - - 8 P 2.35236450E+00 1.000000 - - 9 P 8.39737700E-01 1.000000 - - 10 P 2.98933500E-01 1.000000 - - 11 D 7.69098700E+00 0.003582 - 11 D 2.30449720E+00 0.018040 - - 12 D 8.40398700E-01 1.000000 - - 13 D 3.30379700E-01 1.000000 - - 14 F 2.33310760E+00 0.006725 - 14 F 8.44613700E-01 0.005443 - - 15 G 1.40377000E+00 1.000000 - - - - Summary of "cd basis" -> "cd basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - H Weigend Coulomb Fitting 5 11 3s1p1d - C Weigend Coulomb Fitting 15 49 6s4p3d1f1g - N Weigend Coulomb Fitting 15 49 6s4p3d1f1g - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - H 6-31G* 2 2 2s - C 6-31G* 6 14 3s2p1d - N 6-31G* 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 165 - au 55 - b1g 151 - b1u 61 - b2g 59 - b2u 157 - b3g 57 - b3u 159 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - van der Waals surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -24.14363160 -2.55902249 0.00000000 1.200 - 2 -24.14363160 2.55902249 0.00000000 1.200 - 3 -22.53939260 -1.27403438 0.00000000 1.850 - 4 -22.53939260 1.27403438 0.00000000 1.850 - 5 -20.62731559 -5.98910113 0.00000000 1.200 - 6 -20.62731559 5.98910113 0.00000000 1.200 - 7 -19.89984972 -2.03995295 0.00000000 1.850 - 8 -19.89984972 2.03995295 0.00000000 1.850 - 9 -19.13913992 -4.56288207 0.00000000 1.850 - 10 -19.13913992 4.56288207 0.00000000 1.850 - 11 -18.33900250 0.00000000 0.00000000 1.890 - 12 -17.11214248 -9.64951356 0.00000000 1.200 - 13 -17.11214248 9.64951356 0.00000000 1.200 - 14 -16.67674415 -5.45777918 0.00000000 1.850 - 15 -16.67674415 5.45777918 0.00000000 1.850 - 16 -15.84899885 -8.02982550 0.00000000 1.850 - 17 -15.84899885 8.02982550 0.00000000 1.850 - 18 -14.56318155 -2.05661185 0.00000000 1.200 - 19 -14.56318155 2.05661185 0.00000000 1.200 - 20 -14.54605729 -3.98659059 0.00000000 1.890 - 21 -14.54605729 3.98659059 0.00000000 1.890 - 22 -13.26886156 -8.03518743 0.00000000 1.850 - 23 -13.26886156 8.03518743 0.00000000 1.850 - 24 -12.43102269 -5.46592885 0.00000000 1.850 - 25 -12.43102269 5.46592885 0.00000000 1.850 - 26 -12.00931985 -9.65721935 0.00000000 1.200 - 27 -12.00931985 9.65721935 0.00000000 1.200 - 28 -10.69282476 0.00000000 0.00000000 1.890 - 29 -9.95223349 -4.59147379 0.00000000 1.850 - 30 -9.95223349 4.59147379 0.00000000 1.850 - 31 -9.19250194 -2.08868209 0.00000000 1.850 - 32 -9.19250194 2.08868209 0.00000000 1.850 - 33 -8.44402683 -5.99606269 0.00000000 1.200 - 34 -8.44402683 5.99606269 0.00000000 1.200 - 35 -6.52233904 -1.35448310 0.00000000 1.850 - 36 -6.52233904 1.35448310 0.00000000 1.850 - 37 -4.50040525 -2.73535752 0.00000000 1.890 - 38 -4.50040525 2.73535752 0.00000000 1.890 - 39 -2.28808117 -1.35847964 0.00000000 1.850 - 40 -2.28808117 1.35847964 0.00000000 1.850 - 41 0.00000000 -4.70937134 0.00000000 1.200 - 42 0.00000000 -2.65092222 0.00000000 1.850 - 43 0.00000000 2.65092222 0.00000000 1.850 - 44 0.00000000 4.70937134 0.00000000 1.200 - 45 2.28808117 -1.35847964 0.00000000 1.850 - 46 2.28808117 1.35847964 0.00000000 1.850 - 47 4.50040525 -2.73535752 0.00000000 1.890 - 48 4.50040525 2.73535752 0.00000000 1.890 - 49 6.52233904 -1.35448310 0.00000000 1.850 - 50 6.52233904 1.35448310 0.00000000 1.850 - 51 8.44402683 -5.99606269 0.00000000 1.200 - 52 8.44402683 5.99606269 0.00000000 1.200 - 53 9.19250194 -2.08868209 0.00000000 1.850 - 54 9.19250194 2.08868209 0.00000000 1.850 - 55 9.95223349 -4.59147379 0.00000000 1.850 - 56 9.95223349 4.59147379 0.00000000 1.850 - 57 10.69282476 0.00000000 0.00000000 1.890 - 58 12.00931985 -9.65721935 0.00000000 1.200 - 59 12.00931985 9.65721935 0.00000000 1.200 - 60 12.43102269 -5.46592885 0.00000000 1.850 - 61 12.43102269 5.46592885 0.00000000 1.850 - 62 13.26886156 -8.03518743 0.00000000 1.850 - 63 13.26886156 8.03518743 0.00000000 1.850 - 64 14.54605729 -3.98659059 0.00000000 1.890 - 65 14.54605729 3.98659059 0.00000000 1.890 - 66 14.56318155 -2.05661185 0.00000000 1.200 - 67 14.56318155 2.05661185 0.00000000 1.200 - 68 15.84899885 -8.02982550 0.00000000 1.850 - 69 15.84899885 8.02982550 0.00000000 1.850 - 70 16.67674415 -5.45777918 0.00000000 1.850 - 71 16.67674415 5.45777918 0.00000000 1.850 - 72 17.11214248 -9.64951356 0.00000000 1.200 - 73 17.11214248 9.64951356 0.00000000 1.200 - 74 18.33900250 0.00000000 0.00000000 1.890 - 75 19.13913992 -4.56288207 0.00000000 1.850 - 76 19.13913992 4.56288207 0.00000000 1.850 - 77 19.89984972 -2.03995295 0.00000000 1.850 - 78 19.89984972 2.03995295 0.00000000 1.850 - 79 20.62731559 -5.98910113 0.00000000 1.200 - 80 20.62731559 5.98910113 0.00000000 1.200 - 81 22.53939260 -1.27403438 0.00000000 1.850 - 82 22.53939260 1.27403438 0.00000000 1.850 - 83 24.14363160 -2.55902249 0.00000000 1.200 - 84 24.14363160 2.55902249 0.00000000 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 54, 0 ) 0 - 2 ( 54, 0 ) 0 - 3 ( 52, 0 ) 0 - 4 ( 52, 0 ) 0 - 5 ( 56, 0 ) 0 - 6 ( 56, 0 ) 0 - 7 ( 24, 0 ) 0 - 8 ( 24, 0 ) 0 - 9 ( 46, 0 ) 0 - 10 ( 46, 0 ) 0 - 11 ( 40, 0 ) 0 - 12 ( 54, 0 ) 0 - 13 ( 54, 0 ) 0 - 14 ( 30, 0 ) 0 - 15 ( 30, 0 ) 0 - 16 ( 50, 0 ) 0 - 17 ( 50, 0 ) 0 - 18 ( 14, 0 ) 0 - 19 ( 14, 0 ) 0 - 20 ( 40, 0 ) 0 - 21 ( 40, 0 ) 0 - 22 ( 50, 0 ) 0 - 23 ( 50, 0 ) 0 - 24 ( 30, 0 ) 0 - 25 ( 30, 0 ) 0 - 26 ( 54, 0 ) 0 - 27 ( 54, 0 ) 0 - 28 ( 40, 0 ) 0 - 29 ( 42, 0 ) 0 - 30 ( 42, 0 ) 0 - 31 ( 26, 0 ) 0 - 32 ( 26, 0 ) 0 - 33 ( 52, 0 ) 0 - 34 ( 52, 0 ) 0 - 35 ( 26, 0 ) 0 - 36 ( 26, 0 ) 0 - 37 ( 58, 0 ) 0 - 38 ( 58, 0 ) 0 - 39 ( 26, 0 ) 0 - 40 ( 26, 0 ) 0 - 41 ( 48, 0 ) 0 - 42 ( 36, 0 ) 0 - 43 ( 36, 0 ) 0 - 44 ( 48, 0 ) 0 - 45 ( 26, 0 ) 0 - 46 ( 26, 0 ) 0 - 47 ( 58, 0 ) 0 - 48 ( 58, 0 ) 0 - 49 ( 26, 0 ) 0 - 50 ( 26, 0 ) 0 - 51 ( 52, 0 ) 0 - 52 ( 52, 0 ) 0 - 53 ( 26, 0 ) 0 - 54 ( 26, 0 ) 0 - 55 ( 42, 0 ) 0 - 56 ( 42, 0 ) 0 - 57 ( 40, 0 ) 0 - 58 ( 54, 0 ) 0 - 59 ( 54, 0 ) 0 - 60 ( 30, 0 ) 0 - 61 ( 30, 0 ) 0 - 62 ( 50, 0 ) 0 - 63 ( 50, 0 ) 0 - 64 ( 40, 0 ) 0 - 65 ( 40, 0 ) 0 - 66 ( 14, 0 ) 0 - 67 ( 14, 0 ) 0 - 68 ( 50, 0 ) 0 - 69 ( 50, 0 ) 0 - 70 ( 30, 0 ) 0 - 71 ( 30, 0 ) 0 - 72 ( 54, 0 ) 0 - 73 ( 54, 0 ) 0 - 74 ( 40, 0 ) 0 - 75 ( 46, 0 ) 0 - 76 ( 46, 0 ) 0 - 77 ( 24, 0 ) 0 - 78 ( 24, 0 ) 0 - 79 ( 56, 0 ) 0 - 80 ( 56, 0 ) 0 - 81 ( 52, 0 ) 0 - 82 ( 52, 0 ) 0 - 83 ( 54, 0 ) 0 - 84 ( 54, 0 ) 0 - number of -cosmo- surface points = 3464 - molecular surface = 715.772 angstrom**2 - molecular volume = 757.764 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 1.000 1.200 - 2 1.000 1.200 - 3 6.000 1.850 - 4 6.000 1.850 - 5 1.000 1.200 - 6 1.000 1.200 - 7 6.000 1.850 - 8 6.000 1.850 - 9 6.000 1.850 - 10 6.000 1.850 - 11 7.000 1.890 - 12 1.000 1.200 - 13 1.000 1.200 - 14 6.000 1.850 - 15 6.000 1.850 - 16 6.000 1.850 - 17 6.000 1.850 - 18 1.000 1.200 - 19 1.000 1.200 - 20 7.000 1.890 - 21 7.000 1.890 - 22 6.000 1.850 - 23 6.000 1.850 - 24 6.000 1.850 - 25 6.000 1.850 - 26 1.000 1.200 - 27 1.000 1.200 - 28 7.000 1.890 - 29 6.000 1.850 - 30 6.000 1.850 - 31 6.000 1.850 - 32 6.000 1.850 - 33 1.000 1.200 - 34 1.000 1.200 - 35 6.000 1.850 - 36 6.000 1.850 - 37 7.000 1.890 - 38 7.000 1.890 - 39 6.000 1.850 - 40 6.000 1.850 - 41 1.000 1.200 - 42 6.000 1.850 - 43 6.000 1.850 - 44 1.000 1.200 - 45 6.000 1.850 - 46 6.000 1.850 - 47 7.000 1.890 - 48 7.000 1.890 - 49 6.000 1.850 - 50 6.000 1.850 - 51 1.000 1.200 - 52 1.000 1.200 - 53 6.000 1.850 - 54 6.000 1.850 - 55 6.000 1.850 - 56 6.000 1.850 - 57 7.000 1.890 - 58 1.000 1.200 - 59 1.000 1.200 - 60 6.000 1.850 - 61 6.000 1.850 - 62 6.000 1.850 - 63 6.000 1.850 - 64 7.000 1.890 - 65 7.000 1.890 - 66 1.000 1.200 - 67 1.000 1.200 - 68 6.000 1.850 - 69 6.000 1.850 - 70 6.000 1.850 - 71 6.000 1.850 - 72 1.000 1.200 - 73 1.000 1.200 - 74 7.000 1.890 - 75 6.000 1.850 - 76 6.000 1.850 - 77 6.000 1.850 - 78 6.000 1.850 - 79 1.000 1.200 - 80 1.000 1.200 - 81 6.000 1.850 - 82 6.000 1.850 - 83 1.000 1.200 - 84 1.000 1.200 - ...... end of -cosmo- initialization ...... - - - nat: 84 - ixmem: 360248 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = -0.683 - SMD-CDS SASA (angstrom**2) = 768.830 - - int_init: cando_txs set to always be F - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 84 - No. of electrons : 386 - Alpha electrons : 193 - Beta electrons : 193 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 864 - number of shells: 400 - A Charge density fitting basis will be used. - CD basis - number of functions: 3128 - number of shells: 1000 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.000 - CAM-Becke88 Exchange Functional 1.000 - Lee-Yang-Parr Correlation Functional 1.000 - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.33 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - H 0.35 45 14.0 434 - C 0.70 49 14.0 434 - N 0.65 49 14.0 434 - Grid pruning is: on - Number of quadrature shells: 4012 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2396.85059579 - - Non-variational initial energy - ------------------------------ - - Total energy = -2439.355650 - 1-e energy = -16353.732788 - 2-e energy = 7333.097238 - HOMO = -0.183614 - LUMO = -0.122802 - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - - Symmetry fudging - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 b3u 2 ag 3 b1g 4 b2u 5 b3u - 6 ag 7 b1g 8 b2u 9 ag 10 b3u - 11 ag 12 b3u 13 b3u 14 ag 15 b2u - 16 b1g 17 ag 18 b3u 19 ag 20 b3u - 21 ag 22 b2u 23 b1g 24 b2u 25 b1g - 26 b2u 27 b3u 28 ag 29 b1g 30 b2u - 31 b3u 32 ag 33 b1g 34 b2u 35 b3u - 36 ag 37 b1g 38 b2u 39 b3u 40 ag - 41 b2u 42 b1g 43 b3u 44 ag 45 b2u - 46 b1g 47 b3u 48 ag 49 ag 50 b3u - 51 ag 52 b3u 53 b1g 54 b2u 55 b1g - 56 b2u 57 b1g 58 b2u 59 ag 60 b3u - 61 ag 62 b3u 63 b2u 64 b1g 65 ag - 66 b3u 67 ag 68 b3u 69 b2u 70 b1g - 71 b2u 72 b1g 73 ag 74 b2u 75 b3u - 76 ag 77 b1g 78 b3u 79 ag 80 b2u - 81 b1g 82 b3u 83 ag 84 b2u 85 b3u - 86 ag 87 b3u 88 b1g 89 b2u 90 ag - 91 b3u 92 b1g 93 ag 94 b2u 95 b3u - 96 b1g 97 ag 98 b2u 99 b1g 100 b3u - 101 ag 102 b2u 103 b3u 104 ag 105 b1g - 106 b2u 107 b1g 108 b3u 109 ag 110 b2u - 111 b1g 112 b2u 113 b3u 114 ag 115 ag - 116 b3u 117 b1g 118 ag 119 b2u 120 b3u - 121 ag 122 b1g 123 b1u 124 b3u 125 b2g - 126 ag 127 b3u 128 b1u 129 b2u 130 b2g - 131 b3g 132 au 133 b2u 134 b3u 135 ag - 136 b1u 137 b1g 138 b2g 139 b2u 140 b1g - 141 b2u 142 b3u 143 ag 144 b1g 145 b3u - 146 b1u 147 b2u 148 b1g 149 ag 150 b2g - 151 b3u 152 ag 153 b2u 154 b3g 155 b3u - 156 b1g 157 ag 158 au 159 b2u 160 b1g - 161 b3u 162 ag 163 b1g 164 b2u 165 b2u - 166 b1g 167 b2u 168 b1g 169 b3g 170 au - 171 b1u 172 ag 173 b3u 174 ag 175 b3u - 176 b2g 177 b1u 178 b3g 179 au 180 b2g - 181 b1u 182 b3g 183 au 184 b2g 185 b1u - 186 b2g 187 b3g 188 b3u 189 ag 190 b1u - 191 b2g 192 au 193 b3g 194 b1u 195 b2g - 196 b1u 197 au 198 b3g 199 b2g 200 au - 201 b3g 202 b1u 203 au - - Time after variat. SCF: 4.4 - - 3 Center 2 Electron Integral Information - ---------------------------------------- - Maximum number of 3-center 2e- integrals is: 2335039488. - This is reduced with Schwarz screening to: 385785624. - Incore requires a per proc buffer size of: 5936945. - Minimum dble words available (all nodes) is: 285334124 - This is reduced (for later use) to: 284855823 - proc 0 Suggested buffer size is: 5936945 - Max Suggested buffer size is: 7641705 - no. integral batches is: 1000 - - Incore memory use for 3-center 2e- integrals is turned off. - Time prior to 1st pass: 4.4 - - Grid_pts file = /big_scratch/p2ta-vem-ri.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 10 Max. recs in file = 14475008 - - - !! scf_movecs_sym_adapt: 565 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 122 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 85.63 85634113 - Stack Space remaining (MW): 142.67 142674716 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO gas phase - d= 0,ls=0.0,diis 1 -2418.4852639631 -9.00D+03 4.31D-03 7.10D+00 16.5 - - !! scf_movecs_sym_adapt: 556 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 95 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -2419.0503894373 -5.65D-01 1.83D-03 2.13D+00 28.7 - - !! scf_movecs_sym_adapt: 563 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 89 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 3 -2419.2071447436 -1.57D-01 7.28D-04 7.06D-01 40.8 - - !! scf_movecs_sym_adapt: 567 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 79 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 4 -2419.2825973810 -7.55D-02 1.80D-04 2.35D-02 52.9 - - !! scf_movecs_sym_adapt: 572 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 102 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 5 -2419.2853844657 -2.79D-03 7.53D-05 2.88D-03 65.0 - - !! scf_movecs_sym_adapt: 490 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 66 vectors were symmetry contaminated - - Resetting Diis - d= 0,ls=0.0,diis 6 -2419.2858104970 -4.26D-04 3.92D-05 5.09D-04 80.5 - - !! scf_movecs_sym_adapt: 78 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 7 -2419.2858974226 -8.69D-05 2.11D-05 6.95D-05 96.0 - - !! scf_movecs_sym_adapt: 80 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 8 -2419.2859001327 -2.71D-06 9.59D-06 1.05D-04 111.5 - - !! scf_movecs_sym_adapt: 84 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 9 -2419.2859142637 -1.41D-05 4.35D-06 3.58D-06 127.1 - - !! scf_movecs_sym_adapt: 80 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 10 -2419.2859162090 -1.95D-06 3.94D-06 1.48D-06 142.6 - - !! scf_movecs_sym_adapt: 89 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 11 -2419.2859173098 -1.10D-06 1.37D-06 3.22D-07 158.1 - - !! scf_movecs_sym_adapt: 89 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 50 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 12 -2419.2859175459 -2.36D-07 2.18D-06 1.22D-07 173.6 - - !! scf_movecs_sym_adapt: 76 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 85.62 85620225 - Stack Space remaining (MW): 142.67 142674716 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -2419.3205812700 -3.47D-02 4.66D-04 1.63D-02 191.0 - - !! scf_movecs_sym_adapt: 90 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -2419.3252202752 -4.64D-03 1.16D-04 4.31D-03 208.3 - - !! scf_movecs_sym_adapt: 82 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 3 -2419.3257377596 -5.17D-04 5.54D-05 1.31D-03 225.7 - - !! scf_movecs_sym_adapt: 76 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 4 -2419.3259331586 -1.95D-04 2.04D-05 1.24D-04 243.1 - - !! scf_movecs_sym_adapt: 84 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 50 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 5 -2419.3259542795 -2.11D-05 6.95D-06 1.20D-05 260.4 - - !! scf_movecs_sym_adapt: 72 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 6 -2419.3259579816 -3.70D-06 3.92D-06 1.98D-06 277.8 - - !! scf_movecs_sym_adapt: 66 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 7 -2419.3259593799 -1.40D-06 2.97D-06 8.40D-07 295.2 - - !! scf_movecs_sym_adapt: 84 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 50 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 8 -2419.3259601758 -7.96D-07 2.77D-06 2.79D-07 312.6 - - - Total DFT energy = -2419.325960175820 - One electron energy = -16395.937899948258 - Coulomb energy = 7726.613623724716 - Exchange-Corr. energy = -336.435132458444 - Nuclear repulsion energy = 6581.279899957251 - - COSMO energy = 5.153548548916 - - Numeric. integr. density = 386.000131811863 - - Total iterative time = 308.1s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in gas = -2419.285917545909 - internal energy in solvent = -2419.278899350400 - delta internal energy = 0.007018195509 ( 4.40 kcal/mol) - total free energy in solvent = -2419.324872187840 - polarization energy contribution = -0.045972837440 ( -28.85 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -2419.325960175820 - G(SMD-CDS) energy contribution = -0.001087987980 ( -0.68 kcal/mol) - 1 M fixed-concentration free energy of solvation = -0.040042629911 ( -25.13 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 45.0 45.0 - au 6.0 6.0 - b1g 36.0 36.0 - b1u 9.0 9.0 - b2g 9.0 9.0 - b2u 38.0 38.0 - b3g 7.0 7.0 - b3u 43.0 43.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.423279D+01 Symmetry=b1g - MO Center= 1.8D-15, 1.6D-16, -4.5D-33, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 171 0.497626 20 N s 185 -0.497626 21 N s - 667 -0.497626 64 N s 681 0.497626 65 N s - 176 -0.025905 20 N s 190 0.025905 21 N s - 672 0.025905 64 N s 686 -0.025905 65 N s - - Vector 2 Occ=2.000000D+00 E=-1.423279D+01 Symmetry=b2u - MO Center= -4.4D-16, -8.2D-17, 1.3D-32, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 171 0.497626 20 N s 185 -0.497626 21 N s - 667 0.497626 64 N s 681 -0.497626 65 N s - 176 -0.025903 20 N s 190 0.025903 21 N s - 672 -0.025903 64 N s 686 0.025903 65 N s - - Vector 3 Occ=2.000000D+00 E=-1.423278D+01 Symmetry=b3u - MO Center= -2.2D-15, -3.1D-17, 5.3D-33, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 171 0.497626 20 N s 185 0.497626 21 N s - 667 -0.497626 64 N s 681 -0.497626 65 N s - 176 -0.026076 20 N s 190 -0.026076 21 N s - 672 0.026076 64 N s 686 0.026076 65 N s - - Vector 4 Occ=2.000000D+00 E=-1.423278D+01 Symmetry=ag - MO Center= 2.7D-15, 8.2D-16, 5.0D-33, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 171 0.497626 20 N s 185 0.497626 21 N s - 667 0.497626 64 N s 681 0.497626 65 N s - 176 -0.026065 20 N s 190 -0.026065 21 N s - 672 -0.026065 64 N s 686 -0.026065 65 N s - - Vector 5 Occ=2.000000D+00 E=-1.421873D+01 Symmetry=b1g - MO Center= -5.6D-17, -1.6D-16, -2.4D-34, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 361 0.497766 37 N s 375 -0.497766 38 N s - 477 -0.497766 47 N s 491 0.497766 48 N s - 366 -0.039266 37 N s 380 0.039266 38 N s - 482 0.039266 47 N s 496 -0.039266 48 N s - - Vector 6 Occ=2.000000D+00 E=-1.421872D+01 Symmetry=b2u - MO Center= 2.3D-16, 1.9D-17, 2.8D-34, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 361 0.497749 37 N s 375 -0.497749 38 N s - 477 0.497749 47 N s 491 -0.497749 48 N s - 366 -0.038567 37 N s 380 0.038567 38 N s - 482 -0.038567 47 N s 496 0.038567 48 N s - - Vector 7 Occ=2.000000D+00 E=-1.421864D+01 Symmetry=b3u - MO Center= -3.6D-18, 2.9D-17, 9.2D-34, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 361 0.497659 37 N s 375 0.497659 38 N s - 477 -0.497659 47 N s 491 -0.497659 48 N s - 366 -0.025624 37 N s 380 -0.025624 38 N s - 482 0.025624 47 N s 496 0.025624 48 N s - - Vector 8 Occ=2.000000D+00 E=-1.421862D+01 Symmetry=ag - MO Center= -1.4D-15, -4.0D-17, 1.6D-34, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 361 0.497623 37 N s 375 0.497623 38 N s - 477 0.497623 47 N s 491 0.497623 48 N s - - Vector 9 Occ=2.000000D+00 E=-1.419607D+01 Symmetry=ag - MO Center= -2.6D-15, -2.7D-20, -3.0D-33, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 259 0.703824 28 N s 593 0.703824 57 N s - 264 -0.039574 28 N s 598 -0.039574 57 N s - 260 0.027332 28 N s 594 0.027332 57 N s - - Vector 10 Occ=2.000000D+00 E=-1.419607D+01 Symmetry=b3u - MO Center= 4.4D-16, -1.0D-19, 7.2D-34, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 259 0.703824 28 N s 593 -0.703824 57 N s - 264 -0.039564 28 N s 598 0.039564 57 N s - 260 0.027332 28 N s 594 -0.027332 57 N s - - Vector 11 Occ=2.000000D+00 E=-1.417201D+01 Symmetry=ag - MO Center= -7.1D-15, -4.2D-20, -7.0D-35, r^2= 9.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 93 0.703814 11 N s 759 0.703814 74 N s - 98 -0.038332 11 N s 764 -0.038332 74 N s - 94 0.027261 11 N s 760 0.027261 74 N s - - Vector 12 Occ=2.000000D+00 E=-1.417201D+01 Symmetry=b3u - MO Center= 1.8D-15, 3.4D-20, -2.5D-35, r^2= 9.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 93 0.703814 11 N s 759 -0.703814 74 N s - 98 -0.038332 11 N s 764 0.038332 74 N s - 94 0.027261 11 N s 760 -0.027261 74 N s - - Vector 13 Occ=2.000000D+00 E=-1.014195D+01 Symmetry=ag - MO Center= -4.4D-17, -7.7D-18, 1.4D-33, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 333 0.497347 35 C s 347 0.497347 36 C s - 505 0.497347 49 C s 519 0.497347 50 C s - - Vector 14 Occ=2.000000D+00 E=-1.014195D+01 Symmetry=b3u - MO Center= 8.7D-17, 3.8D-17, 2.8D-33, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 333 0.497336 35 C s 347 0.497336 36 C s - 505 -0.497336 49 C s 519 -0.497336 50 C s - - Vector 15 Occ=2.000000D+00 E=-1.014182D+01 Symmetry=b2u - MO Center= -2.4D-16, 2.5D-16, -8.8D-34, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 333 0.497447 35 C s 347 -0.497447 36 C s - 505 0.497447 49 C s 519 -0.497447 50 C s - 338 -0.028083 35 C s 352 0.028083 36 C s - 510 -0.028083 49 C s 524 0.028083 50 C s - - Vector 16 Occ=2.000000D+00 E=-1.014182D+01 Symmetry=b1g - MO Center= -7.6D-16, 7.1D-17, 1.7D-34, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 333 0.497461 35 C s 347 -0.497461 36 C s - 505 -0.497461 49 C s 519 0.497461 50 C s - 338 -0.028402 35 C s 352 0.028402 36 C s - 510 0.028402 49 C s 524 -0.028402 50 C s - - Vector 17 Occ=2.000000D+00 E=-1.014084D+01 Symmetry=b3u - MO Center= -3.3D-16, -2.5D-17, -2.9D-32, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 389 0.497315 39 C s 403 0.497315 40 C s - 449 -0.497315 45 C s 463 -0.497315 46 C s - - Vector 18 Occ=2.000000D+00 E=-1.014079D+01 Symmetry=ag - MO Center= -7.8D-17, 2.7D-17, 5.7D-32, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 389 0.497270 39 C s 403 0.497270 40 C s - 449 0.497270 45 C s 463 0.497270 46 C s - - Vector 19 Occ=2.000000D+00 E=-1.014071D+01 Symmetry=b2u - MO Center= -9.6D-17, -1.1D-18, 2.6D-32, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 389 0.497430 39 C s 403 -0.497430 40 C s - 449 0.497430 45 C s 463 -0.497430 46 C s - 394 -0.036976 39 C s 408 0.036976 40 C s - 454 -0.036976 45 C s 468 0.036976 46 C s - 424 0.029454 42 C s 438 -0.029454 43 C s - - Vector 20 Occ=2.000000D+00 E=-1.014070D+01 Symmetry=b1g - MO Center= -1.6D-16, -1.1D-16, -2.4D-32, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 389 0.497444 39 C s 403 -0.497444 40 C s - 449 -0.497444 45 C s 463 0.497444 46 C s - 396 -0.028012 39 C py 410 -0.028012 40 C py - 456 0.028012 45 C py 470 0.028012 46 C py - - Vector 21 Occ=2.000000D+00 E=-1.013966D+01 Symmetry=b1g - MO Center= -2.7D-15, 2.7D-16, -5.6D-33, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 227 0.497299 24 C s 241 -0.497299 25 C s - 611 -0.497299 60 C s 625 0.497299 61 C s - - Vector 22 Occ=2.000000D+00 E=-1.013966D+01 Symmetry=b2u - MO Center= 5.3D-15, -2.8D-16, 3.2D-33, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 227 0.497299 24 C s 241 -0.497299 25 C s - 611 0.497299 60 C s 625 -0.497299 61 C s - - Vector 23 Occ=2.000000D+00 E=-1.013966D+01 Symmetry=b3u - MO Center= 1.1D-15, -1.5D-16, 2.3D-33, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 227 0.497299 24 C s 241 0.497299 25 C s - 611 -0.497299 60 C s 625 -0.497299 61 C s - - Vector 24 Occ=2.000000D+00 E=-1.013966D+01 Symmetry=ag - MO Center= 5.6D-16, 2.2D-16, 1.4D-33, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 227 0.497300 24 C s 241 0.497300 25 C s - 611 0.497300 60 C s 625 0.497300 61 C s - - Vector 25 Occ=2.000000D+00 E=-1.013353D+01 Symmetry=b2u - MO Center= -3.8D-15, 2.0D-16, 4.1D-33, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 111 0.497295 14 C s 125 -0.497295 15 C s - 727 0.497295 70 C s 741 -0.497295 71 C s - - Vector 26 Occ=2.000000D+00 E=-1.013353D+01 Symmetry=b1g - MO Center= -6.4D-15, -2.4D-17, 6.7D-33, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 111 0.497295 14 C s 125 -0.497295 15 C s - 727 -0.497295 70 C s 741 0.497295 71 C s - - Vector 27 Occ=2.000000D+00 E=-1.013353D+01 Symmetry=ag - MO Center= -6.6D-15, 1.3D-16, 4.3D-34, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 111 0.497289 14 C s 125 0.497289 15 C s - 727 0.497289 70 C s 741 0.497289 71 C s - - Vector 28 Occ=2.000000D+00 E=-1.013353D+01 Symmetry=b3u - MO Center= 3.1D-16, -5.4D-16, -3.2D-34, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 111 0.497289 14 C s 125 0.497289 15 C s - 727 -0.497289 70 C s 741 -0.497289 71 C s - - Vector 29 Occ=2.000000D+00 E=-1.013202D+01 Symmetry=b3u - MO Center= 1.3D-15, -4.9D-17, 3.6D-30, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 301 0.497277 31 C s 315 0.497277 32 C s - 537 -0.497277 53 C s 551 -0.497277 54 C s - - Vector 30 Occ=2.000000D+00 E=-1.013202D+01 Symmetry=ag - MO Center= 8.9D-16, 1.6D-16, 3.9D-30, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 301 0.497279 31 C s 315 0.497279 32 C s - 537 0.497279 53 C s 551 0.497279 54 C s - - Vector 31 Occ=2.000000D+00 E=-1.013202D+01 Symmetry=b1g - MO Center= -4.4D-16, 1.4D-16, -5.9D-32, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 301 0.497389 31 C s 315 -0.497389 32 C s - 537 -0.497389 53 C s 551 0.497389 54 C s - - Vector 32 Occ=2.000000D+00 E=-1.013202D+01 Symmetry=b2u - MO Center= -1.8D-15, -3.3D-16, -3.0D-31, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 301 0.497390 31 C s 315 -0.497390 32 C s - 537 0.497390 53 C s 551 -0.497390 54 C s - - Vector 33 Occ=2.000000D+00 E=-1.011515D+01 Symmetry=ag - MO Center= 6.6D-15, -6.6D-17, -4.6D-34, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.497239 7 C s 51 0.497239 8 C s - 801 0.497239 77 C s 815 0.497239 78 C s - - Vector 34 Occ=2.000000D+00 E=-1.011515D+01 Symmetry=b3u - MO Center= -1.1D-14, -6.6D-17, -1.5D-33, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.497239 7 C s 51 0.497239 8 C s - 801 -0.497239 77 C s 815 -0.497239 78 C s - - Vector 35 Occ=2.000000D+00 E=-1.011515D+01 Symmetry=b2u - MO Center= 1.9D-15, 1.5D-16, 3.3D-34, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.497334 7 C s 51 -0.497334 8 C s - 801 0.497334 77 C s 815 -0.497334 78 C s - - Vector 36 Occ=2.000000D+00 E=-1.011515D+01 Symmetry=b1g - MO Center= -1.5D-16, -2.9D-17, 1.2D-33, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.497334 7 C s 51 -0.497334 8 C s - 801 -0.497334 77 C s 815 0.497334 78 C s - - Vector 37 Occ=2.000000D+00 E=-1.010177D+01 Symmetry=b2u - MO Center= 3.3D-15, 2.5D-16, 3.8D-34, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.497374 9 C s 79 -0.497374 10 C s - 773 0.497374 75 C s 787 -0.497374 76 C s - - Vector 38 Occ=2.000000D+00 E=-1.010177D+01 Symmetry=b1g - MO Center= 1.5D-15, 1.7D-16, 6.2D-34, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.497374 9 C s 79 -0.497374 10 C s - 773 -0.497374 75 C s 787 0.497374 76 C s - - Vector 39 Occ=2.000000D+00 E=-1.010177D+01 Symmetry=ag - MO Center= -5.9D-15, -7.5D-17, 1.5D-33, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.497359 9 C s 79 0.497359 10 C s - 773 0.497359 75 C s 787 0.497359 76 C s - - Vector 40 Occ=2.000000D+00 E=-1.010177D+01 Symmetry=b3u - MO Center= 3.2D-15, -5.2D-16, 1.6D-33, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.497359 9 C s 79 0.497359 10 C s - 773 -0.497359 75 C s 787 -0.497359 76 C s - - Vector 41 Occ=2.000000D+00 E=-1.009984D+01 Symmetry=b2u - MO Center= 3.1D-20, 3.2D-16, -8.2D-34, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 419 0.703401 42 C s 433 -0.703401 43 C s - 420 0.029057 42 C s 434 -0.029057 43 C s - 424 -0.028763 42 C s 438 0.028763 43 C s - - Vector 42 Occ=2.000000D+00 E=-1.009981D+01 Symmetry=ag - MO Center= 2.8D-20, -3.6D-16, 1.8D-34, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 419 0.703376 42 C s 433 0.703376 43 C s - 420 0.028575 42 C s 434 0.028575 43 C s - 424 -0.027307 42 C s 438 -0.027307 43 C s - - Vector 43 Occ=2.000000D+00 E=-1.009591D+01 Symmetry=b1g - MO Center= -1.3D-15, -1.4D-16, 5.3D-33, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 273 0.497383 29 C s 287 -0.497383 30 C s - 565 -0.497383 55 C s 579 0.497383 56 C s - - Vector 44 Occ=2.000000D+00 E=-1.009591D+01 Symmetry=b2u - MO Center= -1.8D-15, 1.7D-16, 4.2D-33, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 273 0.497384 29 C s 287 -0.497384 30 C s - 565 0.497384 55 C s 579 -0.497384 56 C s - - Vector 45 Occ=2.000000D+00 E=-1.009590D+01 Symmetry=b3u - MO Center= -3.1D-15, 2.8D-16, -9.2D-34, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 273 0.497375 29 C s 287 0.497375 30 C s - 565 -0.497375 55 C s 579 -0.497375 56 C s - - Vector 46 Occ=2.000000D+00 E=-1.009590D+01 Symmetry=ag - MO Center= -4.0D-15, -3.4D-16, 1.1D-33, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 273 0.497375 29 C s 287 0.497375 30 C s - 565 0.497375 55 C s 579 0.497375 56 C s - - Vector 47 Occ=2.000000D+00 E=-1.009463D+01 Symmetry=b1g - MO Center= -6.0D-17, 2.9D-17, 1.8D-34, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 139 0.496155 16 C s 153 -0.496155 17 C s - 699 -0.496155 68 C s 713 0.496155 69 C s - 199 0.034818 22 C s 213 -0.034818 23 C s - 639 -0.034818 62 C s 653 0.034818 63 C s - - Vector 48 Occ=2.000000D+00 E=-1.009463D+01 Symmetry=b2u - MO Center= -8.1D-15, 2.2D-16, -8.6D-34, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 139 0.496155 16 C s 153 -0.496155 17 C s - 699 0.496155 68 C s 713 -0.496155 69 C s - 199 0.034820 22 C s 213 -0.034820 23 C s - 639 0.034820 62 C s 653 -0.034820 63 C s - - Vector 49 Occ=2.000000D+00 E=-1.009463D+01 Symmetry=b3u - MO Center= 3.2D-15, -1.2D-15, 1.0D-34, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 139 0.496161 16 C s 153 0.496161 17 C s - 699 -0.496161 68 C s 713 -0.496161 69 C s - 199 0.034717 22 C s 213 0.034717 23 C s - 639 -0.034717 62 C s 653 -0.034717 63 C s - - Vector 50 Occ=2.000000D+00 E=-1.009463D+01 Symmetry=ag - MO Center= 3.3D-15, -3.3D-16, 6.7D-35, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 139 0.496161 16 C s 153 0.496161 17 C s - 699 0.496161 68 C s 713 0.496161 69 C s - 199 0.034718 22 C s 213 0.034718 23 C s - 639 0.034718 62 C s 653 0.034718 63 C s - - Vector 51 Occ=2.000000D+00 E=-1.009185D+01 Symmetry=b2u - MO Center= 1.9D-15, 2.3D-16, 2.2D-34, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 199 0.496160 22 C s 213 -0.496160 23 C s - 639 0.496160 62 C s 653 -0.496160 63 C s - 139 -0.034908 16 C s 153 0.034908 17 C s - 699 -0.034908 68 C s 713 0.034908 69 C s - - Vector 52 Occ=2.000000D+00 E=-1.009185D+01 Symmetry=b1g - MO Center= -4.6D-15, 3.4D-16, 5.9D-34, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 199 0.496160 22 C s 213 -0.496160 23 C s - 639 -0.496160 62 C s 653 0.496160 63 C s - 139 -0.034906 16 C s 153 0.034906 17 C s - 699 0.034906 68 C s 713 -0.034906 69 C s - - Vector 53 Occ=2.000000D+00 E=-1.009185D+01 Symmetry=b3u - MO Center= -5.8D-16, -5.7D-16, 2.4D-34, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 199 0.496165 22 C s 213 0.496165 23 C s - 639 -0.496165 62 C s 653 -0.496165 63 C s - 139 -0.034807 16 C s 153 -0.034807 17 C s - 699 0.034807 68 C s 713 0.034807 69 C s - - Vector 54 Occ=2.000000D+00 E=-1.009185D+01 Symmetry=ag - MO Center= 6.0D-16, 7.8D-16, 1.6D-34, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 199 0.496165 22 C s 213 0.496165 23 C s - 639 0.496165 62 C s 653 0.496165 63 C s - 139 -0.034807 16 C s 153 -0.034807 17 C s - 699 -0.034807 68 C s 713 -0.034807 69 C s - - Vector 55 Occ=2.000000D+00 E=-1.007964D+01 Symmetry=ag - MO Center= -6.3D-15, -6.4D-18, 1.1D-33, r^2= 1.4D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.497327 3 C s 19 0.497327 4 C s - 833 0.497327 81 C s 847 0.497327 82 C s - - Vector 56 Occ=2.000000D+00 E=-1.007964D+01 Symmetry=b3u - MO Center= 1.8D-15, 4.9D-17, -8.9D-35, r^2= 1.4D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.497327 3 C s 19 0.497327 4 C s - 833 -0.497327 81 C s 847 -0.497327 82 C s - - Vector 57 Occ=2.000000D+00 E=-1.007916D+01 Symmetry=b1g - MO Center= -4.7D-15, 5.5D-17, 3.4D-34, r^2= 1.4D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.497440 3 C s 19 -0.497440 4 C s - 833 -0.497440 81 C s 847 0.497440 82 C s - 10 -0.026752 3 C s 24 0.026752 4 C s - 838 0.026752 81 C s 852 -0.026752 82 C s - - Vector 58 Occ=2.000000D+00 E=-1.007916D+01 Symmetry=b2u - MO Center= 2.7D-15, -8.0D-18, 3.1D-35, r^2= 1.4D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.497440 3 C s 19 -0.497440 4 C s - 833 0.497440 81 C s 847 -0.497440 82 C s - 10 -0.026752 3 C s 24 0.026752 4 C s - 838 -0.026752 81 C s 852 0.026752 82 C s - - Vector 59 Occ=2.000000D+00 E=-1.110913D+00 Symmetry=ag - MO Center= 8.9D-16, 2.8D-17, -4.9D-29, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 0.134214 37 N s 380 0.134214 38 N s - 482 0.134214 47 N s 496 0.134214 48 N s - 362 0.128738 37 N s 376 0.128738 38 N s - 478 0.128738 47 N s 492 0.128738 48 N s - 334 0.113223 35 C s 348 0.113223 36 C s - - Vector 60 Occ=2.000000D+00 E=-1.107328D+00 Symmetry=b3u - MO Center= -1.1D-15, 8.1D-20, -8.3D-30, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 0.137539 37 N s 380 0.137539 38 N s - 482 -0.137539 47 N s 496 -0.137539 48 N s - 362 0.122442 37 N s 376 0.122442 38 N s - 478 -0.122442 47 N s 492 -0.122442 48 N s - 334 0.114669 35 C s 348 0.114669 36 C s - - Vector 61 Occ=2.000000D+00 E=-1.098677D+00 Symmetry=ag - MO Center= 1.0D-15, -1.9D-16, -1.2D-29, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 0.180622 20 N s 190 0.180622 21 N s - 672 0.180622 64 N s 686 0.180622 65 N s - 172 0.155724 20 N s 186 0.155724 21 N s - 668 0.155724 64 N s 682 0.155724 65 N s - 228 0.082799 24 C s 242 0.082799 25 C s - - Vector 62 Occ=2.000000D+00 E=-1.098146D+00 Symmetry=b3u - MO Center= 1.9D-15, 1.8D-16, -2.1D-29, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 0.175778 20 N s 190 0.175778 21 N s - 672 -0.175778 64 N s 686 -0.175778 65 N s - 172 0.151319 20 N s 186 0.151319 21 N s - 668 -0.151319 64 N s 682 -0.151319 65 N s - 112 0.080390 14 C s 126 0.080390 15 C s - - Vector 63 Occ=2.000000D+00 E=-1.097415D+00 Symmetry=b2u - MO Center= -4.0D-16, -1.0D-16, -6.3D-30, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 0.188984 20 N s 190 -0.188984 21 N s - 672 0.188984 64 N s 686 -0.188984 65 N s - 172 0.161701 20 N s 186 -0.161701 21 N s - 668 0.161701 64 N s 682 -0.161701 65 N s - 228 0.087237 24 C s 242 -0.087237 25 C s - - Vector 64 Occ=2.000000D+00 E=-1.097415D+00 Symmetry=b1g - MO Center= -5.6D-16, -1.1D-17, -7.3D-30, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 0.189000 20 N s 190 -0.189000 21 N s - 672 -0.189000 64 N s 686 0.189000 65 N s - 172 0.161700 20 N s 186 -0.161700 21 N s - 668 -0.161700 64 N s 682 0.161700 65 N s - 228 0.087237 24 C s 242 -0.087237 25 C s - - Vector 65 Occ=2.000000D+00 E=-1.059424D+00 Symmetry=ag - MO Center= 9.5D-08, -9.7D-11, 1.3D-12, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 0.201677 28 N s 598 0.201677 57 N s - 260 0.185535 28 N s 594 0.185535 57 N s - 302 0.114003 31 C s 316 0.114003 32 C s - 538 0.114003 53 C s 552 0.114003 54 C s - 259 -0.093724 28 N s 593 -0.093724 57 N s - - Vector 66 Occ=2.000000D+00 E=-1.055493D+00 Symmetry=b3u - MO Center= -9.8D-08, -1.3D-10, 1.2D-12, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 0.190145 28 N s 598 -0.190145 57 N s - 260 0.177511 28 N s 594 -0.177511 57 N s - 302 0.106219 31 C s 316 0.106219 32 C s - 538 -0.106219 53 C s 552 -0.106219 54 C s - 259 -0.089463 28 N s 593 0.089463 57 N s - - Vector 67 Occ=2.000000D+00 E=-1.051854D+00 Symmetry=ag - MO Center= 1.7D-09, 1.3D-17, 1.4D-23, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.199721 11 N s 764 0.199721 74 N s - 94 0.192836 11 N s 760 0.192836 74 N s - 38 0.129133 7 C s 52 0.129133 8 C s - 802 0.129133 77 C s 816 0.129133 78 C s - 93 -0.097554 11 N s 759 -0.097554 74 N s - - Vector 68 Occ=2.000000D+00 E=-1.051599D+00 Symmetry=b3u - MO Center= 5.7D-10, -4.0D-17, -7.0D-24, r^2= 9.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.189748 11 N s 764 -0.189748 74 N s - 94 0.182957 11 N s 760 -0.182957 74 N s - 38 0.122352 7 C s 52 0.122352 8 C s - 802 -0.122352 77 C s 816 -0.122352 78 C s - 93 -0.092550 11 N s 759 0.092550 74 N s - - Vector 69 Occ=2.000000D+00 E=-1.033789D+00 Symmetry=b2u - MO Center= 3.3D-16, 1.0D-10, -1.4D-24, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 0.202293 37 N s 380 -0.202293 38 N s - 482 0.202293 47 N s 496 -0.202293 48 N s - 362 0.184078 37 N s 376 -0.184078 38 N s - 478 0.184078 47 N s 492 -0.184078 48 N s - 361 -0.091080 37 N s 375 0.091080 38 N s - - Vector 70 Occ=2.000000D+00 E=-1.030153D+00 Symmetry=b1g - MO Center= 9.5D-11, 1.2D-10, 9.3D-15, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 0.215347 37 N s 380 -0.215347 38 N s - 482 -0.215347 47 N s 496 0.215347 48 N s - 362 0.187609 37 N s 376 -0.187609 38 N s - 478 -0.187609 47 N s 492 0.187609 48 N s - 361 -0.093074 37 N s 375 0.093074 38 N s - - Vector 71 Occ=2.000000D+00 E=-9.639820D-01 Symmetry=ag - MO Center= -3.9D-10, -2.0D-10, 5.6D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 420 0.160016 42 C s 434 0.160016 43 C s - 390 0.125766 39 C s 404 0.125766 40 C s - 450 0.125766 45 C s 464 0.125766 46 C s - 424 0.099451 42 C s 438 0.099451 43 C s - 334 -0.088990 35 C s 348 -0.088990 36 C s - - Vector 72 Occ=2.000000D+00 E=-9.348451D-01 Symmetry=b2u - MO Center= -4.4D-11, 1.1D-11, 2.0D-25, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.103238 29 C s 288 -0.103238 30 C s - 566 0.103238 55 C s 580 -0.103238 56 C s - 66 -0.089437 9 C s 80 0.089437 10 C s - 774 -0.089437 75 C s 788 0.089437 76 C s - 228 0.084713 24 C s 242 -0.084713 25 C s - - Vector 73 Occ=2.000000D+00 E=-9.342167D-01 Symmetry=b1g - MO Center= -7.8D-16, 1.8D-11, 3.4D-25, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.101985 29 C s 288 -0.101985 30 C s - 566 -0.101985 55 C s 580 0.101985 56 C s - 66 -0.092485 9 C s 80 0.092485 10 C s - 774 0.092485 75 C s 788 -0.092485 76 C s - 228 0.086012 24 C s 242 -0.086012 25 C s - - Vector 74 Occ=2.000000D+00 E=-9.111250D-01 Symmetry=b3u - MO Center= 7.2D-12, -1.6D-13, -4.9D-25, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 112 0.106684 14 C s 126 0.106684 15 C s - 228 -0.107203 24 C s 242 -0.107203 25 C s - 612 0.107203 60 C s 626 0.107203 61 C s - 728 -0.106684 70 C s 742 -0.106684 71 C s - 274 -0.094469 29 C s 288 -0.094469 30 C s - - Vector 75 Occ=2.000000D+00 E=-9.109667D-01 Symmetry=ag - MO Center= 4.9D-12, -9.5D-17, -4.2D-25, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 228 -0.107917 24 C s 242 -0.107917 25 C s - 612 -0.107917 60 C s 626 -0.107917 61 C s - 112 0.105774 14 C s 126 0.105774 15 C s - 728 0.105774 70 C s 742 0.105774 71 C s - 274 -0.095090 29 C s 288 -0.095090 30 C s - - Vector 76 Occ=2.000000D+00 E=-9.057154D-01 Symmetry=b2u - MO Center= -2.6D-11, 1.2D-11, 2.4D-24, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 0.099441 9 C s 80 -0.099441 10 C s - 774 0.099441 75 C s 788 -0.099441 76 C s - 38 0.089474 7 C s 52 -0.089474 8 C s - 302 0.089903 31 C s 316 -0.089903 32 C s - 538 0.089903 53 C s 552 -0.089903 54 C s - - Vector 77 Occ=2.000000D+00 E=-9.038581D-01 Symmetry=b1g - MO Center= -3.2D-15, -7.2D-12, 2.9D-25, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 0.088687 9 C s 80 -0.088687 10 C s - 774 -0.088687 75 C s 788 0.088687 76 C s - 302 0.085681 31 C s 316 -0.085681 32 C s - 538 -0.085681 53 C s 552 0.085681 54 C s - 38 0.084038 7 C s 52 -0.084038 8 C s - - Vector 78 Occ=2.000000D+00 E=-9.030159D-01 Symmetry=b3u - MO Center= 5.7D-11, 1.1D-13, 5.0D-23, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 0.130614 20 N s 190 0.130614 21 N s - 672 -0.130614 64 N s 686 -0.130614 65 N s - 140 -0.117888 16 C s 154 -0.117888 17 C s - 200 -0.117736 22 C s 214 -0.117736 23 C s - 640 0.117736 62 C s 654 0.117736 63 C s - - Vector 79 Occ=2.000000D+00 E=-9.025684D-01 Symmetry=ag - MO Center= -2.1D-12, -4.8D-16, -2.1D-24, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 0.133356 20 N s 190 0.133356 21 N s - 672 0.133356 64 N s 686 0.133356 65 N s - 140 -0.120772 16 C s 154 -0.120772 17 C s - 700 -0.120772 68 C s 714 -0.120772 69 C s - 200 -0.118067 22 C s 214 -0.118067 23 C s - - Vector 80 Occ=2.000000D+00 E=-9.003031D-01 Symmetry=b2u - MO Center= 1.4D-11, 8.6D-12, 1.1D-23, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 0.141301 20 N s 190 -0.141301 21 N s - 672 0.141301 64 N s 686 -0.141301 65 N s - 172 0.116578 20 N s 186 -0.116578 21 N s - 668 0.116578 64 N s 682 -0.116578 65 N s - 140 -0.113347 16 C s 154 0.113347 17 C s - - Vector 81 Occ=2.000000D+00 E=-8.997512D-01 Symmetry=b1g - MO Center= -6.1D-16, -1.1D-12, -6.6D-25, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 0.139466 20 N s 190 -0.139466 21 N s - 672 -0.139466 64 N s 686 0.139466 65 N s - 172 0.114821 20 N s 186 -0.114821 21 N s - 668 -0.114821 64 N s 682 0.114821 65 N s - 140 -0.098739 16 C s 154 0.098739 17 C s - - Vector 82 Occ=2.000000D+00 E=-8.831374D-01 Symmetry=b3u - MO Center= 5.0D-10, -3.6D-13, -2.0D-23, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 390 0.143973 39 C s 404 0.143973 40 C s - 450 -0.143973 45 C s 464 -0.143973 46 C s - 264 0.136358 28 N s 598 -0.136358 57 N s - 334 -0.134406 35 C s 348 -0.134406 36 C s - 506 0.134406 49 C s 520 0.134406 50 C s - - Vector 83 Occ=2.000000D+00 E=-8.720572D-01 Symmetry=b2u - MO Center= -3.7D-11, 1.7D-10, 6.3D-25, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 420 0.204166 42 C s 434 -0.204166 43 C s - 424 0.172085 42 C s 438 -0.172085 43 C s - 419 -0.108848 42 C s 433 0.108848 43 C s - 390 0.095414 39 C s 404 -0.095414 40 C s - 450 0.095414 45 C s 464 -0.095414 46 C s - - Vector 84 Occ=2.000000D+00 E=-8.664562D-01 Symmetry=ag - MO Center= 1.9D-11, -2.3D-17, -2.0D-24, r^2= 1.3D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.178424 3 C s 20 0.178424 4 C s - 834 0.178424 81 C s 848 0.178424 82 C s - 98 -0.176437 11 N s 764 -0.176437 74 N s - 94 -0.158166 11 N s 760 -0.158166 74 N s - 10 0.143438 3 C s 24 0.143438 4 C s - - Vector 85 Occ=2.000000D+00 E=-8.664331D-01 Symmetry=b3u - MO Center= 6.1D-12, -2.5D-14, 2.9D-25, r^2= 1.3D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.178317 3 C s 20 0.178317 4 C s - 834 -0.178317 81 C s 848 -0.178317 82 C s - 98 -0.176744 11 N s 764 0.176744 74 N s - 94 -0.158391 11 N s 760 0.158391 74 N s - 10 0.143407 3 C s 24 0.143407 4 C s - - Vector 86 Occ=2.000000D+00 E=-8.561835D-01 Symmetry=ag - MO Center= -3.5D-12, 3.0D-16, -1.8D-24, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 0.121431 9 C s 80 0.121431 10 C s - 774 0.121431 75 C s 788 0.121431 76 C s - 274 0.120762 29 C s 288 0.120762 30 C s - 566 0.120762 55 C s 580 0.120762 56 C s - 70 0.082193 9 C s 84 0.082193 10 C s - - Vector 87 Occ=2.000000D+00 E=-8.559077D-01 Symmetry=b3u - MO Center= 5.1D-12, -1.2D-13, -2.5D-24, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 0.122781 9 C s 80 0.122781 10 C s - 774 -0.122781 75 C s 788 -0.122781 76 C s - 274 0.120101 29 C s 288 0.120101 30 C s - 566 -0.120101 55 C s 580 -0.120101 56 C s - 70 0.083434 9 C s 84 0.083434 10 C s - - Vector 88 Occ=2.000000D+00 E=-8.358533D-01 Symmetry=b1g - MO Center= -5.6D-16, -1.2D-11, -2.4D-25, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 228 0.094866 24 C s 242 -0.094866 25 C s - 612 -0.094866 60 C s 626 0.094866 61 C s - 38 0.093212 7 C s 52 -0.093212 8 C s - 802 -0.093212 77 C s 816 0.093212 78 C s - 302 -0.090304 31 C s 316 0.090304 32 C s - - Vector 89 Occ=2.000000D+00 E=-8.292544D-01 Symmetry=b2u - MO Center= 6.1D-15, -1.2D-11, -4.3D-25, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 302 -0.095509 31 C s 316 0.095509 32 C s - 538 -0.095509 53 C s 552 0.095509 54 C s - 38 0.093474 7 C s 52 -0.093474 8 C s - 802 0.093474 77 C s 816 -0.093474 78 C s - 112 -0.088071 14 C s 126 0.088071 15 C s - - Vector 90 Occ=2.000000D+00 E=-8.281747D-01 Symmetry=ag - MO Center= 8.3D-11, -4.5D-17, 2.6D-24, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 0.166152 28 N s 598 0.166152 57 N s - 260 0.147398 28 N s 594 0.147398 57 N s - 334 -0.126318 35 C s 348 -0.126318 36 C s - 506 -0.126318 49 C s 520 -0.126318 50 C s - 338 -0.118253 35 C s 352 -0.118253 36 C s - - Vector 91 Occ=2.000000D+00 E=-7.805066D-01 Symmetry=b1g - MO Center= 8.3D-16, -9.4D-14, -7.2D-27, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 363 0.121830 37 N px 377 -0.121830 38 N px - 479 0.121830 47 N px 493 -0.121830 48 N px - 421 -0.097714 42 C px 435 0.097714 43 C px - 390 0.094925 39 C s 404 -0.094925 40 C s - 450 -0.094925 45 C s 464 0.094925 46 C s - - Vector 92 Occ=2.000000D+00 E=-7.768442D-01 Symmetry=b3u - MO Center= 2.0D-11, 4.5D-12, 2.8D-24, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 0.144196 28 N s 598 -0.144196 57 N s - 366 0.121518 37 N s 380 0.121518 38 N s - 482 -0.121518 47 N s 496 -0.121518 48 N s - 260 0.118963 28 N s 594 -0.118963 57 N s - 390 -0.117004 39 C s 404 -0.117004 40 C s - - Vector 93 Occ=2.000000D+00 E=-7.742198D-01 Symmetry=ag - MO Center= 8.8D-13, 1.7D-17, -6.4D-25, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 -0.080101 9 C s 80 -0.080101 10 C s - 774 -0.080101 75 C s 788 -0.080101 76 C s - 304 -0.079396 31 C py 318 0.079396 32 C py - 540 -0.079396 53 C py 554 0.079396 54 C py - 228 -0.078691 24 C s 242 -0.078691 25 C s - - Vector 94 Occ=2.000000D+00 E=-7.738282D-01 Symmetry=b3u - MO Center= 5.1D-12, 1.8D-12, 2.8D-26, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 336 0.086567 35 C py 350 -0.086567 36 C py - 508 -0.086567 49 C py 522 0.086567 50 C py - 66 0.075289 9 C s 80 0.075289 10 C s - 228 0.075427 24 C s 242 0.075427 25 C s - 612 -0.075427 60 C s 626 -0.075427 61 C s - - Vector 95 Occ=2.000000D+00 E=-7.633542D-01 Symmetry=b2u - MO Center= 1.3D-08, -6.2D-10, -4.0D-13, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 302 0.080851 31 C s 316 -0.080851 32 C s - 538 0.080851 53 C s 552 -0.080851 54 C s - 38 0.080169 7 C s 52 -0.080169 8 C s - 802 0.080169 77 C s 816 -0.080169 78 C s - 229 -0.075207 24 C px 243 0.075207 25 C px - - Vector 96 Occ=2.000000D+00 E=-7.473186D-01 Symmetry=b1g - MO Center= -1.1D-08, -6.8D-10, -1.1D-13, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 262 0.103822 28 N py 596 -0.103822 57 N py - 363 -0.100779 37 N px 377 0.100779 38 N px - 479 -0.100779 47 N px 493 0.100779 48 N px - 421 0.095576 42 C px 435 -0.095576 43 C px - 302 -0.085632 31 C s 316 0.085632 32 C s - - Vector 97 Occ=2.000000D+00 E=-7.300890D-01 Symmetry=ag - MO Center= 9.7D-10, -1.4D-10, 5.9D-14, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 392 0.174929 39 C py 406 -0.174929 40 C py - 452 0.174929 45 C py 466 -0.174929 46 C py - 420 -0.159721 42 C s 434 -0.159721 43 C s - 424 -0.119666 42 C s 438 -0.119666 43 C s - 417 -0.100735 41 H s 447 -0.100735 44 H s - - Vector 98 Occ=2.000000D+00 E=-7.112237D-01 Symmetry=ag - MO Center= -5.9D-13, 1.8D-10, -8.6D-24, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 174 0.160555 20 N py 188 -0.160555 21 N py - 670 0.160555 64 N py 684 -0.160555 65 N py - 167 0.095003 18 H s 169 0.095003 19 H s - 695 0.095003 66 H s 697 0.095003 67 H s - 142 -0.079446 16 C py 156 0.079446 17 C py - - Vector 99 Occ=2.000000D+00 E=-7.108338D-01 Symmetry=b3u - MO Center= -2.3D-10, 3.1D-10, 4.6D-23, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 174 0.158740 20 N py 188 -0.158740 21 N py - 670 -0.158740 64 N py 684 0.158740 65 N py - 167 0.094451 18 H s 169 0.094451 19 H s - 695 -0.094451 66 H s 697 -0.094451 67 H s - 142 -0.080141 16 C py 156 0.080141 17 C py - - Vector 100 Occ=2.000000D+00 E=-7.074086D-01 Symmetry=b2u - MO Center= 3.9D-08, -2.3D-09, 4.7D-14, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 140 -0.091115 16 C s 154 0.091115 17 C s - 230 -0.090959 24 C py 244 -0.090959 25 C py - 614 -0.090959 60 C py 628 -0.090959 61 C py - 700 -0.091115 68 C s 714 0.091115 69 C s - 424 0.085460 42 C s 438 -0.085460 43 C s - - Vector 101 Occ=2.000000D+00 E=-7.033636D-01 Symmetry=b1g - MO Center= -2.6D-08, 8.8D-13, 5.9D-21, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 174 0.121587 20 N py 188 0.121587 21 N py - 670 -0.121587 64 N py 684 -0.121587 65 N py - 200 0.102318 22 C s 214 -0.102318 23 C s - 640 -0.102318 62 C s 654 0.102318 63 C s - 204 0.086431 22 C s 218 -0.086431 23 C s - - Vector 102 Occ=2.000000D+00 E=-7.024182D-01 Symmetry=b2u - MO Center= -1.4D-10, 5.0D-12, -1.2D-22, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 174 0.161853 20 N py 188 0.161853 21 N py - 670 0.161853 64 N py 684 0.161853 65 N py - 178 0.096574 20 N py 192 0.096574 21 N py - 674 0.096574 64 N py 688 0.096574 65 N py - 167 0.088651 18 H s 169 -0.088651 19 H s - - Vector 103 Occ=2.000000D+00 E=-6.958445D-01 Symmetry=b3u - MO Center= -5.5D-10, -2.8D-12, -2.4D-23, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 173 0.112126 20 N px 187 0.112126 21 N px - 669 0.112126 64 N px 683 0.112126 65 N px - 230 0.093921 24 C py 244 -0.093921 25 C py - 614 -0.093921 60 C py 628 0.093921 61 C py - 114 -0.090103 14 C py 128 0.090103 15 C py - - Vector 104 Occ=2.000000D+00 E=-6.957634D-01 Symmetry=b1g - MO Center= -1.5D-08, -1.4D-14, -3.4D-21, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 174 0.122260 20 N py 188 0.122260 21 N py - 670 -0.122260 64 N py 684 -0.122260 65 N py - 173 0.097926 20 N px 187 -0.097926 21 N px - 669 0.097926 64 N px 683 -0.097926 65 N px - 140 0.094498 16 C s 154 -0.094498 17 C s - - Vector 105 Occ=2.000000D+00 E=-6.932872D-01 Symmetry=ag - MO Center= -3.4D-13, 2.4D-09, -1.8D-23, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 173 0.146785 20 N px 187 0.146785 21 N px - 669 -0.146785 64 N px 683 -0.146785 65 N px - 230 0.108878 24 C py 244 -0.108878 25 C py - 614 0.108878 60 C py 628 -0.108878 61 C py - 114 -0.105194 14 C py 128 0.105194 15 C py - - Vector 106 Occ=2.000000D+00 E=-6.891624D-01 Symmetry=b3u - MO Center= -1.1D-10, 3.5D-10, -1.8D-23, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 229 0.101208 24 C px 243 0.101208 25 C px - 613 0.101208 60 C px 627 0.101208 61 C px - 67 0.089644 9 C px 81 0.089644 10 C px - 775 0.089644 75 C px 789 0.089644 76 C px - 173 -0.088959 20 N px 187 -0.088959 21 N px - - Vector 107 Occ=2.000000D+00 E=-6.878578D-01 Symmetry=b2u - MO Center= -1.8D-10, 2.0D-11, 8.1D-24, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 0.139357 29 C s 292 -0.139357 30 C s - 570 0.139357 55 C s 584 -0.139357 56 C s - 173 -0.134914 20 N px 187 0.134914 21 N px - 669 0.134914 64 N px 683 -0.134914 65 N px - 70 -0.125074 9 C s 84 0.125074 10 C s - - Vector 108 Occ=2.000000D+00 E=-6.865930D-01 Symmetry=b1g - MO Center= -7.6D-11, 2.6D-12, -4.9D-23, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 0.145342 29 C s 292 -0.145342 30 C s - 570 -0.145342 55 C s 584 0.145342 56 C s - 70 -0.126103 9 C s 84 0.126103 10 C s - 262 0.126354 28 N py 596 -0.126354 57 N py - 778 0.126103 75 C s 792 -0.126103 76 C s - - Vector 109 Occ=2.000000D+00 E=-6.847714D-01 Symmetry=ag - MO Center= 3.4D-10, -6.7D-10, 3.4D-13, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 336 0.097834 35 C py 350 -0.097834 36 C py - 508 0.097834 49 C py 522 -0.097834 50 C py - 229 0.095435 24 C px 243 0.095435 25 C px - 613 -0.095435 60 C px 627 -0.095435 61 C px - 174 0.081391 20 N py 188 -0.081391 21 N py - - Vector 110 Occ=2.000000D+00 E=-6.753807D-01 Symmetry=b2u - MO Center= 2.2D-09, 5.5D-10, 2.2D-12, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 262 0.151556 28 N py 596 0.151556 57 N py - 424 0.148927 42 C s 438 -0.148927 43 C s - 363 -0.125860 37 N px 377 0.125860 38 N px - 479 0.125860 47 N px 493 -0.125860 48 N px - 303 0.091488 31 C px 317 -0.091488 32 C px - - Vector 111 Occ=2.000000D+00 E=-6.651141D-01 Symmetry=ag - MO Center= 3.0D-10, 3.8D-10, -8.4D-14, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 363 0.201325 37 N px 377 0.201325 38 N px - 479 -0.201325 47 N px 493 -0.201325 48 N px - 391 -0.136825 39 C px 405 -0.136825 40 C px - 451 0.136825 45 C px 465 0.136825 46 C px - 335 -0.118745 35 C px 349 -0.118745 36 C px - - Vector 112 Occ=2.000000D+00 E=-6.581111D-01 Symmetry=b1g - MO Center= -9.3D-10, 6.3D-13, 9.3D-23, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 0.182397 11 N py 762 -0.182397 74 N py - 39 -0.125630 7 C px 53 0.125630 8 C px - 803 -0.125630 77 C px 817 0.125630 78 C px - 6 0.094429 3 C s 20 -0.094429 4 C s - 834 -0.094429 81 C s 848 0.094429 82 C s - - Vector 113 Occ=2.000000D+00 E=-6.568612D-01 Symmetry=b2u - MO Center= -7.0D-12, 9.5D-11, 1.0D-23, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 0.173408 11 N py 762 0.173408 74 N py - 39 -0.120585 7 C px 53 0.120585 8 C px - 803 0.120585 77 C px 817 -0.120585 78 C px - 6 0.092921 3 C s 20 -0.092921 4 C s - 834 0.092921 81 C s 848 -0.092921 82 C s - - Vector 114 Occ=2.000000D+00 E=-6.522554D-01 Symmetry=b3u - MO Center= -7.2D-10, 4.0D-12, 2.6D-23, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 392 0.187999 39 C py 406 -0.187999 40 C py - 452 -0.187999 45 C py 466 0.187999 46 C py - 366 -0.105797 37 N s 380 -0.105797 38 N s - 482 0.105797 47 N s 496 0.105797 48 N s - 421 0.104356 42 C px 435 0.104356 43 C px - - Vector 115 Occ=2.000000D+00 E=-6.238754D-01 Symmetry=b1g - MO Center= -1.7D-09, 4.2D-13, -2.5D-23, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 262 0.186255 28 N py 596 -0.186255 57 N py - 303 0.143319 31 C px 317 -0.143319 32 C px - 539 0.143319 53 C px 553 -0.143319 54 C px - 421 -0.106036 42 C px 435 0.106036 43 C px - 275 0.097260 29 C px 289 -0.097260 30 C px - - Vector 116 Occ=2.000000D+00 E=-6.238676D-01 Symmetry=ag - MO Center= 6.1D-13, 1.3D-11, 7.5D-24, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.122731 3 C px 21 0.122731 4 C px - 835 -0.122731 81 C px 849 -0.122731 82 C px - 98 -0.107248 11 N s 764 -0.107248 74 N s - 173 -0.094939 20 N px 187 -0.094939 21 N px - 669 0.094939 64 N px 683 0.094939 65 N px - - Vector 117 Occ=2.000000D+00 E=-6.231964D-01 Symmetry=b3u - MO Center= 4.6D-10, 1.8D-12, -3.6D-24, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.118803 3 C px 21 0.118803 4 C px - 835 0.118803 81 C px 849 0.118803 82 C px - 336 0.108636 35 C py 350 -0.108636 36 C py - 508 -0.108636 49 C py 522 0.108636 50 C py - 98 -0.102868 11 N s 764 0.102868 74 N s - - Vector 118 Occ=2.000000D+00 E=-6.106580D-01 Symmetry=b3u - MO Center= -2.5D-10, 1.3D-11, -3.5D-23, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.152790 3 C px 21 0.152790 4 C px - 835 0.152790 81 C px 849 0.152790 82 C px - 98 -0.090111 11 N s 764 0.090111 74 N s - 1 -0.088424 1 H s 3 -0.088424 2 H s - 861 0.088424 83 H s 863 0.088424 84 H s - - Vector 119 Occ=2.000000D+00 E=-6.103682D-01 Symmetry=ag - MO Center= -5.2D-12, 4.5D-12, 1.5D-24, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.151375 3 C px 21 0.151375 4 C px - 835 -0.151375 81 C px 849 -0.151375 82 C px - 68 -0.093442 9 C py 82 0.093442 10 C py - 776 -0.093442 75 C py 790 0.093442 76 C py - 1 -0.088415 1 H s 3 -0.088415 2 H s - - Vector 120 Occ=2.000000D+00 E=-6.082364D-01 Symmetry=b2u - MO Center= -9.9D-12, -1.1D-11, -8.9D-24, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 262 0.133752 28 N py 596 0.133752 57 N py - 275 0.121552 29 C px 289 -0.121552 30 C px - 567 -0.121552 55 C px 581 0.121552 56 C px - 70 0.114672 9 C s 84 -0.114672 10 C s - 778 0.114672 75 C s 792 -0.114672 76 C s - - Vector 121 Occ=2.000000D+00 E=-5.890775D-01 Symmetry=b1g - MO Center= -9.7D-11, 6.1D-14, 2.5D-23, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 0.121245 29 C s 292 -0.121245 30 C s - 570 -0.121245 55 C s 584 0.121245 56 C s - 338 -0.116594 35 C s 352 0.116594 36 C s - 510 0.116594 49 C s 524 -0.116594 50 C s - 421 0.111094 42 C px 435 -0.111094 43 C px - - Vector 122 Occ=2.000000D+00 E=-5.886194D-01 Symmetry=b3u - MO Center= -2.3D-11, 1.5D-11, -8.6D-24, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 391 -0.131014 39 C px 405 -0.131014 40 C px - 451 -0.131014 45 C px 465 -0.131014 46 C px - 363 0.127553 37 N px 377 0.127553 38 N px - 479 0.127553 47 N px 493 0.127553 48 N px - 276 0.124294 29 C py 290 -0.124294 30 C py - - Vector 123 Occ=2.000000D+00 E=-5.872132D-01 Symmetry=b1u - MO Center= 1.6D-08, -1.8D-10, -3.3D-12, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 365 0.141501 37 N pz 379 0.141501 38 N pz - 481 0.141501 47 N pz 495 0.141501 48 N pz - 337 0.140488 35 C pz 351 0.140488 36 C pz - 509 0.140488 49 C pz 523 0.140488 50 C pz - 393 0.130421 39 C pz 407 0.130421 40 C pz - - Vector 124 Occ=2.000000D+00 E=-5.867244D-01 Symmetry=ag - MO Center= 3.5D-09, -3.8D-10, 4.7D-12, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 276 0.140425 29 C py 290 -0.140425 30 C py - 568 0.140425 55 C py 582 -0.140425 56 C py - 304 -0.110543 31 C py 318 0.110543 32 C py - 424 0.110476 42 C s 438 0.110476 43 C s - 540 -0.110543 53 C py 554 0.110543 54 C py - - Vector 125 Occ=2.000000D+00 E=-5.767196D-01 Symmetry=b2g - MO Center= -1.2D-08, -3.6D-10, -2.1D-12, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 337 0.153388 35 C pz 351 0.153388 36 C pz - 509 -0.153388 49 C pz 523 -0.153388 50 C pz - 365 0.129875 37 N pz 379 0.129875 38 N pz - 481 -0.129875 47 N pz 495 -0.129875 48 N pz - 263 0.115281 28 N pz 305 0.114865 31 C pz - - Vector 126 Occ=2.000000D+00 E=-5.638615D-01 Symmetry=b2u - MO Center= 7.8D-09, 6.6D-11, 1.0D-11, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 0.149910 42 C s 438 -0.149910 43 C s - 335 0.135357 35 C px 349 -0.135357 36 C px - 507 -0.135357 49 C px 521 0.135357 50 C px - 303 -0.130330 31 C px 317 0.130330 32 C px - 539 0.130330 53 C px 553 -0.130330 54 C px - - Vector 127 Occ=2.000000D+00 E=-5.617988D-01 Symmetry=b3u - MO Center= -3.6D-10, -7.0D-12, 2.8D-13, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 -0.096264 16 C py 156 0.096264 17 C py - 702 0.096264 68 C py 716 -0.096264 69 C py - 67 0.092839 9 C px 81 0.092839 10 C px - 275 -0.092886 29 C px 289 -0.092886 30 C px - 567 -0.092886 55 C px 581 -0.092886 56 C px - - Vector 128 Occ=2.000000D+00 E=-5.611841D-01 Symmetry=ag - MO Center= -1.4D-12, 6.3D-11, 3.9D-15, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 0.113253 16 C py 156 -0.113253 17 C py - 702 0.113253 68 C py 716 -0.113253 69 C py - 174 0.095586 20 N py 188 -0.095586 21 N py - 670 0.095586 64 N py 684 -0.095586 65 N py - 114 -0.091984 14 C py 128 0.091984 15 C py - - Vector 129 Occ=2.000000D+00 E=-5.570006D-01 Symmetry=b1u - MO Center= -3.1D-09, 6.9D-17, -4.6D-13, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.152188 20 N pz 189 0.152188 21 N pz - 671 0.152188 64 N pz 685 0.152188 65 N pz - 115 0.110298 14 C pz 129 0.110298 15 C pz - 731 0.110298 70 C pz 745 0.110298 71 C pz - 231 0.105823 24 C pz 245 0.105823 25 C pz - - Vector 130 Occ=2.000000D+00 E=-5.538488D-01 Symmetry=b2g - MO Center= 3.5D-11, 4.5D-17, -4.8D-14, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.148991 20 N pz 189 0.148991 21 N pz - 671 -0.148991 64 N pz 685 -0.148991 65 N pz - 115 0.112182 14 C pz 129 0.112182 15 C pz - 731 -0.112182 70 C pz 745 -0.112182 71 C pz - 231 0.096571 24 C pz 245 0.096571 25 C pz - - Vector 131 Occ=2.000000D+00 E=-5.519994D-01 Symmetry=b3g - MO Center= 2.2D-16, 6.5D-11, -1.1D-11, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.172856 20 N pz 189 -0.172856 21 N pz - 671 0.172856 64 N pz 685 -0.172856 65 N pz - 231 0.123558 24 C pz 245 -0.123558 25 C pz - 615 0.123558 60 C pz 629 -0.123558 61 C pz - 115 0.120608 14 C pz 129 -0.120608 15 C pz - - Vector 132 Occ=2.000000D+00 E=-5.519947D-01 Symmetry=au - MO Center= -2.9D-15, 3.0D-10, -8.5D-14, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.172885 20 N pz 189 -0.172885 21 N pz - 671 -0.172885 64 N pz 685 0.172885 65 N pz - 231 0.123565 24 C pz 245 -0.123565 25 C pz - 615 -0.123565 60 C pz 629 0.123565 61 C pz - 115 0.120631 14 C pz 129 -0.120631 15 C pz - - Vector 133 Occ=2.000000D+00 E=-5.502718D-01 Symmetry=b3u - MO Center= -2.7D-09, 2.5D-12, 1.5D-12, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 421 0.178197 42 C px 435 0.178197 43 C px - 391 -0.135808 39 C px 405 -0.135808 40 C px - 451 -0.135808 45 C px 465 -0.135808 46 C px - 338 -0.100009 35 C s 352 -0.100009 36 C s - 510 0.100009 49 C s 524 0.100009 50 C s - - Vector 134 Occ=2.000000D+00 E=-5.480936D-01 Symmetry=b1g - MO Center= -1.1D-09, -1.3D-12, -4.0D-22, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 174 0.121620 20 N py 188 0.121620 21 N py - 670 -0.121620 64 N py 684 -0.121620 65 N py - 202 0.112081 22 C py 216 0.112081 23 C py - 642 -0.112081 62 C py 656 -0.112081 63 C py - 67 -0.102564 9 C px 81 0.102564 10 C px - - Vector 135 Occ=2.000000D+00 E=-5.480102D-01 Symmetry=b2u - MO Center= 4.8D-13, 1.4D-10, -7.1D-24, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 174 0.123937 20 N py 188 0.123937 21 N py - 670 0.123937 64 N py 684 0.123937 65 N py - 202 0.113266 22 C py 216 0.113266 23 C py - 642 0.113266 62 C py 656 0.113266 63 C py - 230 -0.096280 24 C py 244 -0.096280 25 C py - - Vector 136 Occ=2.000000D+00 E=-5.470835D-01 Symmetry=b2u - MO Center= 2.4D-12, 1.3D-10, 2.2D-24, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 422 0.312742 42 C py 436 0.312742 43 C py - 417 -0.184474 41 H s 447 0.184474 44 H s - 418 -0.157085 41 H s 448 0.157085 44 H s - 394 0.121853 39 C s 408 -0.121853 40 C s - 454 0.121853 45 C s 468 -0.121853 46 C s - - Vector 137 Occ=2.000000D+00 E=-5.426217D-01 Symmetry=b1g - MO Center= 9.5D-08, -1.7D-09, -1.0D-13, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 -0.101780 16 C py 156 -0.101780 17 C py - 702 0.101780 68 C py 716 0.101780 69 C py - 113 0.099701 14 C px 127 -0.099701 15 C px - 729 0.099701 70 C px 743 -0.099701 71 C px - 174 -0.097429 20 N py 188 -0.097429 21 N py - - Vector 138 Occ=2.000000D+00 E=-5.390238D-01 Symmetry=b2u - MO Center= -9.9D-08, 3.6D-11, 6.9D-22, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 141 0.112246 16 C px 155 -0.112246 17 C px - 701 -0.112246 68 C px 715 0.112246 69 C px - 304 -0.101602 31 C py 318 -0.101602 32 C py - 540 -0.101602 53 C py 554 -0.101602 54 C py - 142 0.094518 16 C py 156 0.094518 17 C py - - Vector 139 Occ=2.000000D+00 E=-5.388098D-01 Symmetry=ag - MO Center= 7.8D-14, -4.4D-12, 3.6D-14, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 174 0.103349 20 N py 188 -0.103349 21 N py - 670 0.103349 64 N py 684 -0.103349 65 N py - 202 0.099559 22 C py 216 -0.099559 23 C py - 642 0.099559 62 C py 656 -0.099559 63 C py - 67 0.087295 9 C px 81 0.087295 10 C px - - Vector 140 Occ=2.000000D+00 E=-5.354008D-01 Symmetry=b3u - MO Center= 1.8D-09, -2.7D-09, -2.8D-13, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 202 0.103298 22 C py 216 -0.103298 23 C py - 642 -0.103298 62 C py 656 0.103298 63 C py - 421 0.098891 42 C px 435 0.098891 43 C px - 67 0.095196 9 C px 81 0.095196 10 C px - 775 0.095196 75 C px 789 0.095196 76 C px - - Vector 141 Occ=2.000000D+00 E=-5.256268D-01 Symmetry=b1u - MO Center= -7.0D-10, 7.8D-18, -5.6D-13, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 263 -0.135131 28 N pz 597 -0.135131 57 N pz - 97 0.128202 11 N pz 763 0.128202 74 N pz - 41 0.114790 7 C pz 55 0.114790 8 C pz - 805 0.114790 77 C pz 819 0.114790 78 C pz - 305 -0.110241 31 C pz 319 -0.110241 32 C pz - - Vector 142 Occ=2.000000D+00 E=-5.229643D-01 Symmetry=ag - MO Center= -1.7D-09, -2.0D-11, -5.5D-14, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.144428 3 C py 22 -0.144428 4 C py - 836 0.144428 81 C py 850 -0.144428 82 C py - 275 0.120454 29 C px 289 0.120454 30 C px - 567 -0.120454 55 C px 581 -0.120454 56 C px - 70 0.103950 9 C s 84 0.103950 10 C s - - Vector 143 Occ=2.000000D+00 E=-5.217298D-01 Symmetry=b1g - MO Center= 5.9D-08, 2.5D-09, 1.7D-13, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 201 0.147673 22 C px 215 -0.147673 23 C px - 641 0.147673 62 C px 655 -0.147673 63 C px - 141 -0.134246 16 C px 155 0.134246 17 C px - 701 -0.134246 68 C px 715 0.134246 69 C px - 421 0.102835 42 C px 435 -0.102835 43 C px - - Vector 144 Occ=2.000000D+00 E=-5.209242D-01 Symmetry=b3u - MO Center= -3.8D-10, -3.7D-10, -1.8D-13, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.141038 3 C py 22 -0.141038 4 C py - 836 -0.141038 81 C py 850 0.141038 82 C py - 275 0.113421 29 C px 289 0.113421 30 C px - 567 0.113421 55 C px 581 0.113421 56 C px - 70 0.109308 9 C s 84 0.109308 10 C s - - Vector 145 Occ=2.000000D+00 E=-5.183540D-01 Symmetry=b2g - MO Center= 4.3D-08, -9.2D-11, 6.1D-13, r^2= 9.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 97 0.182262 11 N pz 763 -0.182262 74 N pz - 41 0.158460 7 C pz 55 0.158460 8 C pz - 805 -0.158460 77 C pz 819 -0.158460 78 C pz - 9 0.113201 3 C pz 23 0.113201 4 C pz - 837 -0.113201 81 C pz 851 -0.113201 82 C pz - - Vector 146 Occ=2.000000D+00 E=-5.170300D-01 Symmetry=b2u - MO Center= -4.2D-08, -6.2D-10, -9.6D-14, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 201 0.128719 22 C px 215 -0.128719 23 C px - 641 -0.128719 62 C px 655 0.128719 63 C px - 114 -0.099203 14 C py 128 -0.099203 15 C py - 730 -0.099203 70 C py 744 -0.099203 71 C py - 141 -0.092129 16 C px 155 0.092129 17 C px - - Vector 147 Occ=2.000000D+00 E=-5.113531D-01 Symmetry=b1u - MO Center= -3.6D-08, -4.9D-11, 1.8D-12, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 97 0.141585 11 N pz 763 0.141585 74 N pz - 41 0.119177 7 C pz 55 0.119177 8 C pz - 805 0.119177 77 C pz 819 0.119177 78 C pz - 263 0.114680 28 N pz 597 0.114680 57 N pz - 175 -0.093071 20 N pz 189 -0.093071 21 N pz - - Vector 148 Occ=2.000000D+00 E=-5.089160D-01 Symmetry=b1g - MO Center= -1.8D-08, 5.5D-10, 1.1D-22, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 421 0.132062 42 C px 435 -0.132062 43 C px - 142 -0.108206 16 C py 156 -0.108206 17 C py - 702 0.108206 68 C py 716 0.108206 69 C py - 391 -0.104798 39 C px 405 0.104798 40 C px - 451 -0.104798 45 C px 465 0.104798 46 C px - - Vector 149 Occ=2.000000D+00 E=-5.085799D-01 Symmetry=ag - MO Center= 1.5D-08, -9.7D-10, -4.9D-14, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 422 0.152924 42 C py 436 -0.152924 43 C py - 141 0.132122 16 C px 155 0.132122 17 C px - 701 -0.132122 68 C px 715 -0.132122 69 C px - 201 -0.120725 22 C px 215 -0.120725 23 C px - 641 0.120725 62 C px 655 0.120725 63 C px - - Vector 150 Occ=2.000000D+00 E=-5.014774D-01 Symmetry=b3u - MO Center= -1.5D-08, 7.8D-10, -1.5D-13, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 141 0.133313 16 C px 155 0.133313 17 C px - 701 0.133313 68 C px 715 0.133313 69 C px - 201 -0.127578 22 C px 215 -0.127578 23 C px - 641 -0.127578 62 C px 655 -0.127578 63 C px - 275 -0.119617 29 C px 289 -0.119617 30 C px - - Vector 151 Occ=2.000000D+00 E=-4.966279D-01 Symmetry=b2u - MO Center= -9.5D-10, 6.4D-10, -1.1D-22, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 262 0.140759 28 N py 275 -0.140606 29 C px - 289 0.140606 30 C px 567 0.140606 55 C px - 581 -0.140606 56 C px 596 0.140759 57 N py - 229 0.113038 24 C px 243 -0.113038 25 C px - 613 -0.113038 60 C px 627 0.113038 61 C px - - Vector 152 Occ=2.000000D+00 E=-4.947055D-01 Symmetry=ag - MO Center= 1.4D-10, 2.7D-10, -8.1D-13, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 422 0.144306 42 C py 436 -0.144306 43 C py - 392 -0.107816 39 C py 406 0.107816 40 C py - 452 -0.107816 45 C py 466 0.107816 46 C py - 173 0.100353 20 N px 187 0.100353 21 N px - 669 -0.100353 64 N px 683 -0.100353 65 N px - - Vector 153 Occ=2.000000D+00 E=-4.899007D-01 Symmetry=b3u - MO Center= -2.6D-10, 4.0D-10, 5.2D-13, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 230 -0.128347 24 C py 244 0.128347 25 C py - 614 0.128347 60 C py 628 -0.128347 61 C py - 202 0.121101 22 C py 216 -0.121101 23 C py - 642 -0.121101 62 C py 656 0.121101 63 C py - 173 -0.101001 20 N px 187 -0.101001 21 N px - - Vector 154 Occ=2.000000D+00 E=-4.888119D-01 Symmetry=b2g - MO Center= -5.5D-09, -8.8D-11, -2.5D-12, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 263 0.204980 28 N pz 597 -0.204980 57 N pz - 305 0.139674 31 C pz 319 0.139674 32 C pz - 541 -0.139674 53 C pz 555 -0.139674 54 C pz - 267 0.125177 28 N pz 601 -0.125177 57 N pz - 393 -0.121239 39 C pz 407 -0.121239 40 C pz - - Vector 155 Occ=2.000000D+00 E=-4.876527D-01 Symmetry=ag - MO Center= -1.7D-11, 4.7D-11, -2.0D-12, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 422 -0.123508 42 C py 436 0.123508 43 C py - 230 0.120408 24 C py 244 -0.120408 25 C py - 614 0.120408 60 C py 628 -0.120408 61 C py - 202 -0.104744 22 C py 216 0.104744 23 C py - 642 -0.104744 62 C py 656 0.104744 63 C py - - Vector 156 Occ=2.000000D+00 E=-4.854126D-01 Symmetry=b1g - MO Center= -3.0D-10, 1.8D-10, -4.0D-22, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 421 0.160622 42 C px 435 -0.160622 43 C px - 262 0.147924 28 N py 596 -0.147924 57 N py - 391 -0.142473 39 C px 405 0.142473 40 C px - 451 -0.142473 45 C px 465 0.142473 46 C px - 363 0.134058 37 N px 377 -0.134058 38 N px - - Vector 157 Occ=2.000000D+00 E=-4.784963D-01 Symmetry=b3g - MO Center= 8.1D-09, 8.3D-11, -2.2D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 365 0.204241 37 N pz 379 -0.204241 38 N pz - 481 0.204241 47 N pz 495 -0.204241 48 N pz - 369 0.126842 37 N pz 383 -0.126842 38 N pz - 485 0.126842 47 N pz 499 -0.126842 48 N pz - 423 0.124176 42 C pz 437 -0.124176 43 C pz - - Vector 158 Occ=2.000000D+00 E=-4.767113D-01 Symmetry=b2u - MO Center= 5.4D-11, -3.1D-11, 9.0D-13, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 276 0.153505 29 C py 290 0.153505 30 C py - 568 0.153505 55 C py 582 0.153505 56 C py - 304 -0.149321 31 C py 318 -0.149321 32 C py - 540 -0.149321 53 C py 554 -0.149321 54 C py - 230 -0.128337 24 C py 244 -0.128337 25 C py - - Vector 159 Occ=2.000000D+00 E=-4.766373D-01 Symmetry=b3u - MO Center= 1.9D-10, 2.0D-10, -4.9D-13, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.196200 3 C py 22 -0.196200 4 C py - 836 -0.196200 81 C py 850 0.196200 82 C py - 114 -0.113037 14 C py 128 0.113037 15 C py - 730 0.113037 70 C py 744 -0.113037 71 C py - 142 0.102957 16 C py 156 -0.102957 17 C py - - Vector 160 Occ=2.000000D+00 E=-4.765427D-01 Symmetry=ag - MO Center= -1.1D-10, 3.3D-10, -5.1D-13, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.194066 3 C py 22 -0.194066 4 C py - 836 0.194066 81 C py 850 -0.194066 82 C py - 114 -0.112887 14 C py 128 0.112887 15 C py - 730 -0.112887 70 C py 744 0.112887 71 C py - 142 0.104164 16 C py 156 -0.104164 17 C py - - Vector 161 Occ=2.000000D+00 E=-4.755410D-01 Symmetry=b1g - MO Center= -4.9D-11, -1.1D-11, -2.4D-21, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 276 0.145348 29 C py 290 0.145348 30 C py - 568 -0.145348 55 C py 582 -0.145348 56 C py - 304 -0.143256 31 C py 318 -0.143256 32 C py - 540 0.143256 53 C py 554 0.143256 54 C py - 230 -0.131681 24 C py 244 -0.131681 25 C py - - Vector 162 Occ=2.000000D+00 E=-4.710940D-01 Symmetry=b2u - MO Center= -1.0D-11, 2.8D-10, -1.6D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 0.187068 11 N py 762 0.187068 74 N py - 68 0.132368 9 C py 82 0.132368 10 C py - 776 0.132368 75 C py 790 0.132368 76 C py - 40 -0.122202 7 C py 54 -0.122202 8 C py - 804 -0.122202 77 C py 818 -0.122202 78 C py - - Vector 163 Occ=2.000000D+00 E=-4.710073D-01 Symmetry=b1g - MO Center= 2.2D-11, 1.7D-10, -8.3D-22, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 0.187020 11 N py 762 -0.187020 74 N py - 68 0.132340 9 C py 82 0.132340 10 C py - 776 -0.132340 75 C py 790 -0.132340 76 C py - 40 -0.122223 7 C py 54 -0.122223 8 C py - 804 0.122223 77 C py 818 0.122223 78 C py - - Vector 164 Occ=2.000000D+00 E=-4.647344D-01 Symmetry=au - MO Center= -4.4D-09, -6.6D-11, -1.7D-13, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 365 0.198964 37 N pz 379 -0.198964 38 N pz - 481 -0.198964 47 N pz 495 0.198964 48 N pz - 337 0.129384 35 C pz 351 -0.129384 36 C pz - 509 -0.129384 49 C pz 523 0.129384 50 C pz - 369 0.123939 37 N pz 383 -0.123939 38 N pz - - Vector 165 Occ=2.000000D+00 E=-4.605183D-01 Symmetry=b1g - MO Center= -6.0D-11, -2.1D-12, 3.9D-13, r^2= 1.2D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.173630 3 C px 21 -0.173630 4 C px - 835 0.173630 81 C px 849 -0.173630 82 C px - 39 -0.146759 7 C px 53 0.146759 8 C px - 803 -0.146759 77 C px 817 0.146759 78 C px - 40 0.120782 7 C py 54 0.120782 8 C py - - Vector 166 Occ=2.000000D+00 E=-4.605183D-01 Symmetry=b2u - MO Center= -9.1D-11, 1.4D-10, 7.3D-14, r^2= 1.2D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.173626 3 C px 21 -0.173626 4 C px - 835 -0.173626 81 C px 849 0.173626 82 C px - 39 -0.146750 7 C px 53 0.146750 8 C px - 803 0.146750 77 C px 817 -0.146750 78 C px - 40 0.120799 7 C py 54 0.120799 8 C py - - Vector 167 Occ=2.000000D+00 E=-4.386753D-01 Symmetry=b3g - MO Center= 4.9D-08, -7.4D-10, 4.1D-13, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.127646 9 C pz 83 -0.127646 10 C pz - 777 0.127646 75 C pz 791 -0.127646 76 C pz - 277 -0.123037 29 C pz 291 0.123037 30 C pz - 569 -0.123037 55 C pz 583 0.123037 56 C pz - 115 0.108901 14 C pz 129 -0.108901 15 C pz - - Vector 168 Occ=2.000000D+00 E=-4.339723D-01 Symmetry=b1g - MO Center= -1.1D-11, 3.7D-12, -1.4D-13, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 364 0.272147 37 N py 378 0.272147 38 N py - 480 -0.272147 47 N py 494 -0.272147 48 N py - 368 0.201682 37 N py 382 0.201682 38 N py - 484 -0.201682 47 N py 498 -0.201682 48 N py - 394 0.120618 39 C s 408 -0.120618 40 C s - - Vector 169 Occ=2.000000D+00 E=-4.323372D-01 Symmetry=au - MO Center= -5.2D-08, -4.5D-10, 1.9D-13, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 365 0.133773 37 N pz 379 -0.133773 38 N pz - 481 -0.133773 47 N pz 495 0.133773 48 N pz - 69 0.131535 9 C pz 83 -0.131535 10 C pz - 777 -0.131535 75 C pz 791 0.131535 76 C pz - 231 -0.106171 24 C pz 245 0.106171 25 C pz - - Vector 170 Occ=2.000000D+00 E=-4.313977D-01 Symmetry=b2u - MO Center= -3.8D-11, 4.2D-11, -4.2D-13, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 364 0.273746 37 N py 378 0.273746 38 N py - 480 0.273746 47 N py 494 0.273746 48 N py - 368 0.199154 37 N py 382 0.199154 38 N py - 484 0.199154 47 N py 498 0.199154 48 N py - 338 0.120848 35 C s 352 -0.120848 36 C s - - Vector 171 Occ=2.000000D+00 E=-4.234720D-01 Symmetry=b1u - MO Center= -1.9D-09, 2.0D-10, -4.9D-13, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 337 -0.160697 35 C pz 351 -0.160697 36 C pz - 509 -0.160697 49 C pz 523 -0.160697 50 C pz - 263 0.149291 28 N pz 597 0.149291 57 N pz - 423 0.142719 42 C pz 437 0.142719 43 C pz - 365 -0.113434 37 N pz 379 -0.113434 38 N pz - - Vector 172 Occ=2.000000D+00 E=-3.982061D-01 Symmetry=ag - MO Center= -1.5D-10, -2.0D-11, 1.8D-13, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 261 0.324171 28 N px 595 -0.324171 57 N px - 265 0.241584 28 N px 599 -0.241584 57 N px - 338 -0.149205 35 C s 352 -0.149205 36 C s - 510 -0.149205 49 C s 524 -0.149205 50 C s - 364 0.126791 37 N py 378 -0.126791 38 N py - - Vector 173 Occ=2.000000D+00 E=-3.956122D-01 Symmetry=b3u - MO Center= -1.8D-10, 1.9D-11, -1.5D-13, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 261 0.321468 28 N px 595 0.321468 57 N px - 265 0.240784 28 N px 599 0.240784 57 N px - 338 -0.142663 35 C s 352 -0.142663 36 C s - 510 0.142663 49 C s 524 0.142663 50 C s - 364 0.129011 37 N py 378 -0.129011 38 N py - - Vector 174 Occ=2.000000D+00 E=-3.869606D-01 Symmetry=b2g - MO Center= 1.2D-07, 5.6D-10, 2.3D-13, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.144781 14 C pz 129 0.144781 15 C pz - 231 -0.145157 24 C pz 245 -0.145157 25 C pz - 615 0.145157 60 C pz 629 0.145157 61 C pz - 731 -0.144781 70 C pz 745 -0.144781 71 C pz - 69 0.109174 9 C pz 83 0.109174 10 C pz - - Vector 175 Occ=2.000000D+00 E=-3.849538D-01 Symmetry=b3g - MO Center= 3.9D-08, -3.6D-10, -2.1D-13, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 305 0.133530 31 C pz 319 -0.133530 32 C pz - 541 0.133530 53 C pz 555 -0.133530 54 C pz - 41 0.129611 7 C pz 55 -0.129611 8 C pz - 805 0.129611 77 C pz 819 -0.129611 78 C pz - 69 0.122972 9 C pz 83 -0.122972 10 C pz - - Vector 176 Occ=2.000000D+00 E=-3.831939D-01 Symmetry=b1u - MO Center= -1.1D-07, 5.8D-10, -8.1D-14, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 263 0.160882 28 N pz 597 0.160882 57 N pz - 231 -0.138658 24 C pz 245 -0.138658 25 C pz - 615 -0.138658 60 C pz 629 -0.138658 61 C pz - 115 0.135579 14 C pz 129 0.135579 15 C pz - 731 0.135579 70 C pz 745 0.135579 71 C pz - - Vector 177 Occ=2.000000D+00 E=-3.762578D-01 Symmetry=au - MO Center= -3.6D-08, -6.6D-10, -2.6D-13, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.129416 7 C pz 55 -0.129416 8 C pz - 805 -0.129416 77 C pz 819 0.129416 78 C pz - 305 0.128772 31 C pz 319 -0.128772 32 C pz - 541 -0.128772 53 C pz 555 0.128772 54 C pz - 277 0.126714 29 C pz 291 -0.126714 30 C pz - - Vector 178 Occ=2.000000D+00 E=-3.738987D-01 Symmetry=b3u - MO Center= -2.7D-11, 6.0D-12, 7.4D-13, r^2= 9.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 0.349148 11 N px 761 0.349148 74 N px - 99 0.252205 11 N px 765 0.252205 74 N px - 98 0.151621 11 N s 764 -0.151621 74 N s - 39 -0.121584 7 C px 53 -0.121584 8 C px - 803 -0.121584 77 C px 817 -0.121584 78 C px - - Vector 179 Occ=2.000000D+00 E=-3.738970D-01 Symmetry=ag - MO Center= 1.8D-11, -1.9D-12, 1.8D-12, r^2= 9.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 0.349137 11 N px 761 -0.349137 74 N px - 99 0.252147 11 N px 765 -0.252147 74 N px - 98 0.151662 11 N s 764 0.151662 74 N s - 39 -0.121583 7 C px 53 -0.121583 8 C px - 803 0.121583 77 C px 817 0.121583 78 C px - - Vector 180 Occ=2.000000D+00 E=-3.703804D-01 Symmetry=b2g - MO Center= -7.2D-10, 4.4D-10, 2.3D-14, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.189445 20 N pz 189 0.189445 21 N pz - 671 -0.189445 64 N pz 685 -0.189445 65 N pz - 143 -0.168994 16 C pz 157 -0.168994 17 C pz - 703 0.168994 68 C pz 717 0.168994 69 C pz - 203 -0.164150 22 C pz 217 -0.164150 23 C pz - - Vector 181 Occ=2.000000D+00 E=-3.698494D-01 Symmetry=b1u - MO Center= 2.2D-11, 1.7D-11, -3.9D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.191853 20 N pz 189 0.191853 21 N pz - 671 0.191853 64 N pz 685 0.191853 65 N pz - 143 -0.171882 16 C pz 157 -0.171882 17 C pz - 703 -0.171882 68 C pz 717 -0.171882 69 C pz - 203 -0.158309 22 C pz 217 -0.158309 23 C pz - - Vector 182 Occ=2.000000D+00 E=-3.689426D-01 Symmetry=b3g - MO Center= -7.7D-10, 4.0D-11, 6.3D-13, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.196033 20 N pz 189 -0.196033 21 N pz - 671 0.196033 64 N pz 685 -0.196033 65 N pz - 143 -0.167783 16 C pz 157 0.167783 17 C pz - 703 -0.167783 68 C pz 717 0.167783 69 C pz - 203 -0.165534 22 C pz 217 0.165534 23 C pz - - Vector 183 Occ=2.000000D+00 E=-3.686193D-01 Symmetry=au - MO Center= -5.7D-10, -3.7D-12, -4.1D-14, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.206286 20 N pz 189 -0.206286 21 N pz - 671 -0.206286 64 N pz 685 0.206286 65 N pz - 179 0.164024 20 N pz 193 -0.164024 21 N pz - 675 -0.164024 64 N pz 689 0.164024 65 N pz - 143 -0.155862 16 C pz 157 0.155862 17 C pz - - Vector 184 Occ=2.000000D+00 E=-3.485570D-01 Symmetry=b3u - MO Center= -6.2D-09, -1.8D-11, 9.0D-13, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 364 0.214537 37 N py 378 -0.214537 38 N py - 480 -0.214537 47 N py 494 0.214537 48 N py - 368 0.170875 37 N py 382 -0.170875 38 N py - 484 -0.170875 47 N py 498 0.170875 48 N py - 336 -0.161363 35 C py 350 0.161363 36 C py - - Vector 185 Occ=2.000000D+00 E=-3.479224D-01 Symmetry=ag - MO Center= 6.2D-09, -1.3D-11, -1.2D-13, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 364 0.211293 37 N py 378 -0.211293 38 N py - 480 0.211293 47 N py 494 -0.211293 48 N py - 368 0.169641 37 N py 382 -0.169641 38 N py - 484 0.169641 47 N py 498 -0.169641 48 N py - 336 -0.154227 35 C py 350 0.154227 36 C py - - Vector 186 Occ=2.000000D+00 E=-3.430683D-01 Symmetry=b2g - MO Center= 7.1D-11, 1.8D-11, -5.7D-13, r^2= 1.2D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 97 -0.247045 11 N pz 763 0.247045 74 N pz - 9 0.225787 3 C pz 23 0.225787 4 C pz - 837 -0.225787 81 C pz 851 -0.225787 82 C pz - 101 -0.186494 11 N pz 767 0.186494 74 N pz - 13 0.167340 3 C pz 27 0.167340 4 C pz - - Vector 187 Occ=2.000000D+00 E=-3.428149D-01 Symmetry=b1u - MO Center= 1.9D-10, 2.5D-11, 5.6D-14, r^2= 1.2D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 97 0.252042 11 N pz 763 0.252042 74 N pz - 9 -0.226905 3 C pz 23 -0.226905 4 C pz - 837 -0.226905 81 C pz 851 -0.226905 82 C pz - 101 0.190113 11 N pz 767 0.190113 74 N pz - 13 -0.168369 3 C pz 27 -0.168369 4 C pz - - Vector 188 Occ=2.000000D+00 E=-3.359138D-01 Symmetry=b2g - MO Center= -6.2D-10, -3.6D-12, 6.2D-13, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 393 0.222200 39 C pz 407 0.222200 40 C pz - 453 -0.222200 45 C pz 467 -0.222200 46 C pz - 337 -0.177906 35 C pz 351 -0.177906 36 C pz - 509 0.177906 49 C pz 523 0.177906 50 C pz - 263 0.174925 28 N pz 597 -0.174925 57 N pz - - Vector 189 Occ=2.000000D+00 E=-3.247121D-01 Symmetry=b3g - MO Center= -9.9D-10, -9.1D-11, -5.8D-13, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 423 0.275338 42 C pz 437 -0.275338 43 C pz - 427 0.209740 42 C pz 441 -0.209740 43 C pz - 365 -0.137344 37 N pz 379 0.137344 38 N pz - 481 -0.137344 47 N pz 495 0.137344 48 N pz - 393 0.104226 39 C pz 407 -0.104226 40 C pz - - Vector 190 Occ=2.000000D+00 E=-2.664051D-01 Symmetry=b1u - MO Center= 1.1D-10, 2.9D-10, -3.1D-14, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.167512 29 C pz 291 0.167512 30 C pz - 569 0.167512 55 C pz 583 0.167512 56 C pz - 263 -0.160111 28 N pz 597 -0.160111 57 N pz - 69 0.155345 9 C pz 83 0.155345 10 C pz - 777 0.155345 75 C pz 791 0.155345 76 C pz - - Vector 191 Occ=2.000000D+00 E=-2.660085D-01 Symmetry=b2g - MO Center= 1.3D-10, 2.7D-10, -1.2D-12, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.168444 29 C pz 291 0.168444 30 C pz - 569 -0.168444 55 C pz 583 -0.168444 56 C pz - 69 0.156089 9 C pz 83 0.156089 10 C pz - 777 -0.156089 75 C pz 791 -0.156089 76 C pz - 263 -0.150648 28 N pz 597 0.150648 57 N pz - - Vector 192 Occ=2.000000D+00 E=-2.628874D-01 Symmetry=au - MO Center= -6.7D-10, 1.2D-10, 3.5D-15, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.147532 7 C pz 55 -0.147532 8 C pz - 805 -0.147532 77 C pz 819 0.147532 78 C pz - 115 -0.142009 14 C pz 129 0.142009 15 C pz - 731 0.142009 70 C pz 745 -0.142009 71 C pz - 305 -0.138045 31 C pz 319 0.138045 32 C pz - - Vector 193 Occ=2.000000D+00 E=-2.555490D-01 Symmetry=b3g - MO Center= 1.0D-10, -2.2D-11, -3.4D-13, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.139691 7 C pz 55 -0.139691 8 C pz - 805 0.139691 77 C pz 819 -0.139691 78 C pz - 115 -0.137500 14 C pz 129 0.137500 15 C pz - 305 -0.137480 31 C pz 319 0.137480 32 C pz - 541 -0.137480 53 C pz 555 0.137480 54 C pz - - Vector 194 Occ=0.000000D+00 E=-5.555487D-02 Symmetry=b1u - MO Center= 2.4D-08, -1.8D-10, -6.0D-13, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 263 0.185965 28 N pz 597 0.185965 57 N pz - 267 0.184573 28 N pz 601 0.184573 57 N pz - 365 0.151808 37 N pz 379 0.151808 38 N pz - 481 0.151808 47 N pz 495 0.151808 48 N pz - 427 -0.144858 42 C pz 441 -0.144858 43 C pz - - Vector 195 Occ=0.000000D+00 E=-4.367392D-02 Symmetry=b2g - MO Center= -1.3D-08, -4.7D-10, -2.1D-13, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 267 0.149678 28 N pz 601 -0.149678 57 N pz - 263 0.148912 28 N pz 597 -0.148912 57 N pz - 73 0.143719 9 C pz 87 0.143719 10 C pz - 781 -0.143719 75 C pz 795 -0.143719 76 C pz - 69 0.140687 9 C pz 83 0.140687 10 C pz - - Vector 196 Occ=0.000000D+00 E=-4.032216D-02 Symmetry=au - MO Center= 4.8D-08, 4.4D-11, -5.1D-12, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 179 0.123980 20 N pz 193 -0.123980 21 N pz - 675 -0.123980 64 N pz 689 0.123980 65 N pz - 305 0.120614 31 C pz 319 -0.120614 32 C pz - 541 -0.120614 53 C pz 555 0.120614 54 C pz - 309 0.115611 31 C pz 323 -0.115611 32 C pz - - Vector 197 Occ=0.000000D+00 E=-3.128310D-02 Symmetry=b3g - MO Center= -4.8D-08, 7.9D-11, -6.6D-12, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 305 0.137339 31 C pz 309 0.136926 31 C pz - 319 -0.137339 32 C pz 323 -0.136926 32 C pz - 541 0.137339 53 C pz 545 0.136926 53 C pz - 555 -0.137339 54 C pz 559 -0.136926 54 C pz - 179 0.130508 20 N pz 193 -0.130508 21 N pz - - Vector 198 Occ=0.000000D+00 E=-2.802642D-02 Symmetry=b1u - MO Center= -8.4D-09, -2.4D-10, -4.2D-13, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 427 -0.152911 42 C pz 441 -0.152911 43 C pz - 369 0.148989 37 N pz 383 0.148989 38 N pz - 423 -0.149334 42 C pz 437 -0.149334 43 C pz - 485 0.148989 47 N pz 499 0.148989 48 N pz - 365 0.144592 37 N pz 379 0.144592 38 N pz - - Vector 199 Occ=0.000000D+00 E= 2.055274D-02 Symmetry=b2g - MO Center= -2.6D-09, -1.2D-10, -2.0D-12, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 369 0.265897 37 N pz 383 0.265897 38 N pz - 485 -0.265897 47 N pz 499 -0.265897 48 N pz - 365 0.249518 37 N pz 379 0.249518 38 N pz - 481 -0.249518 47 N pz 495 -0.249518 48 N pz - 341 -0.143061 35 C pz 355 -0.143061 36 C pz - - Vector 200 Occ=0.000000D+00 E= 3.684308D-02 Symmetry=au - MO Center= 1.2D-08, 2.9D-10, 6.6D-13, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 397 0.197522 39 C pz 411 -0.197522 40 C pz - 457 -0.197522 45 C pz 471 0.197522 46 C pz - 393 0.173634 39 C pz 407 -0.173634 40 C pz - 453 -0.173634 45 C pz 467 0.173634 46 C pz - 341 -0.162968 35 C pz 355 0.162968 36 C pz - - Vector 201 Occ=0.000000D+00 E= 5.689054D-02 Symmetry=b3g - MO Center= -7.4D-09, 3.6D-10, 8.8D-14, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 207 -0.163834 22 C pz 221 0.163834 23 C pz - 647 -0.163834 62 C pz 661 0.163834 63 C pz - 147 0.154539 16 C pz 161 -0.154539 17 C pz - 707 0.154539 68 C pz 721 -0.154539 69 C pz - 13 0.151786 3 C pz 27 -0.151786 4 C pz - - Vector 202 Occ=0.000000D+00 E= 8.873449D-02 Symmetry=au - MO Center= -5.1D-09, 1.8D-10, 3.4D-14, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 397 0.247807 39 C pz 411 -0.247807 40 C pz - 457 -0.247807 45 C pz 471 0.247807 46 C pz - 393 0.207662 39 C pz 407 -0.207662 40 C pz - 453 -0.207662 45 C pz 467 0.207662 46 C pz - 309 0.173465 31 C pz 323 -0.173465 32 C pz - - Vector 203 Occ=0.000000D+00 E= 9.247507D-02 Symmetry=b1u - MO Center= 2.6D-10, -1.3D-10, 3.0D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 427 0.451538 42 C pz 441 0.451538 43 C pz - 423 0.296419 42 C pz 437 0.296419 43 C pz - 397 -0.272226 39 C pz 411 -0.272226 40 C pz - 457 -0.272226 45 C pz 471 -0.272226 46 C pz - 393 -0.191231 39 C pz 407 -0.191231 40 C pz - - Vector 204 Occ=0.000000D+00 E= 1.247709D-01 Symmetry=b1u - MO Center= -7.8D-11, 4.6D-11, -3.9D-13, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 235 0.204397 24 C pz 249 0.204397 25 C pz - 619 0.204397 60 C pz 633 0.204397 61 C pz - 119 0.202537 14 C pz 133 0.202537 15 C pz - 735 0.202537 70 C pz 749 0.202537 71 C pz - 179 -0.194052 20 N pz 193 -0.194052 21 N pz - - Vector 205 Occ=0.000000D+00 E= 1.249638D-01 Symmetry=b2g - MO Center= -3.7D-10, 4.1D-11, 6.5D-13, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.204384 14 C pz 133 0.204384 15 C pz - 235 0.205294 24 C pz 249 0.205294 25 C pz - 619 -0.205294 60 C pz 633 -0.205294 61 C pz - 735 -0.204384 70 C pz 749 -0.204384 71 C pz - 179 -0.195277 20 N pz 193 -0.195277 21 N pz - - Vector 206 Occ=0.000000D+00 E= 1.525528D-01 Symmetry=b1u - MO Center= -1.1D-11, 4.7D-11, 1.6D-14, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 207 -0.292984 22 C pz 221 -0.292984 23 C pz - 647 -0.292984 62 C pz 661 -0.292984 63 C pz - 147 0.291021 16 C pz 161 0.291021 17 C pz - 707 0.291021 68 C pz 721 0.291021 69 C pz - 143 0.170906 16 C pz 157 0.170906 17 C pz - - Vector 207 Occ=0.000000D+00 E= 1.527349D-01 Symmetry=b2g - MO Center= -2.0D-11, 1.8D-11, 2.5D-14, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 207 -0.294176 22 C pz 221 -0.294176 23 C pz - 647 0.294176 62 C pz 661 0.294176 63 C pz - 147 0.290494 16 C pz 161 0.290494 17 C pz - 707 -0.290494 68 C pz 721 -0.290494 69 C pz - 203 -0.171780 22 C pz 217 -0.171780 23 C pz - - Vector 208 Occ=0.000000D+00 E= 1.527436D-01 Symmetry=b3g - MO Center= 5.3D-11, 2.2D-11, 9.7D-13, r^2= 9.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.320997 3 C pz 27 -0.320997 4 C pz - 841 0.320997 81 C pz 855 -0.320997 82 C pz - 9 0.192869 3 C pz 23 -0.192869 4 C pz - 837 0.192869 81 C pz 851 -0.192869 82 C pz - 119 0.177307 14 C pz 133 -0.177307 15 C pz - - Vector 209 Occ=0.000000D+00 E= 1.576585D-01 Symmetry=au - MO Center= 1.1D-08, -5.6D-11, 4.7D-12, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.358348 3 C pz 27 -0.358348 4 C pz - 841 -0.358348 81 C pz 855 0.358348 82 C pz - 9 0.214067 3 C pz 23 -0.214067 4 C pz - 837 -0.214067 81 C pz 851 0.214067 82 C pz - 147 -0.202208 16 C pz 161 0.202208 17 C pz - - Vector 210 Occ=0.000000D+00 E= 1.688233D-01 Symmetry=b3g - MO Center= -1.1D-08, 2.7D-11, 1.4D-13, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 207 0.251108 22 C pz 221 -0.251108 23 C pz - 647 0.251108 62 C pz 661 -0.251108 63 C pz - 147 -0.219583 16 C pz 161 0.219583 17 C pz - 707 -0.219583 68 C pz 721 0.219583 69 C pz - 341 -0.215681 35 C pz 355 0.215681 36 C pz - - Vector 211 Occ=0.000000D+00 E= 1.761652D-01 Symmetry=ag - MO Center= -7.3D-13, -5.4D-12, -2.1D-14, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 168 0.487685 18 H s 170 0.487685 19 H s - 696 0.487685 66 H s 698 0.487685 67 H s - 34 0.351003 5 H s 36 0.351003 6 H s - 830 0.351003 79 H s 832 0.351003 80 H s - 176 -0.334674 20 N s 190 -0.334674 21 N s - - Vector 212 Occ=0.000000D+00 E= 1.762318D-01 Symmetry=b3u - MO Center= -1.4D-12, -1.9D-11, -2.1D-14, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 168 0.483980 18 H s 170 0.483980 19 H s - 696 -0.483980 66 H s 698 -0.483980 67 H s - 34 0.354086 5 H s 36 0.354086 6 H s - 830 -0.354086 79 H s 832 -0.354086 80 H s - 176 -0.332859 20 N s 190 -0.332859 21 N s - - Vector 213 Occ=0.000000D+00 E= 1.906326D-01 Symmetry=au - MO Center= 3.3D-11, 2.3D-12, 4.5D-14, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 235 0.328807 24 C pz 249 -0.328807 25 C pz - 619 -0.328807 60 C pz 633 0.328807 61 C pz - 207 -0.289022 22 C pz 221 0.289022 23 C pz - 647 0.289022 62 C pz 661 -0.289022 63 C pz - 281 -0.261832 29 C pz 295 0.261832 30 C pz - - Vector 214 Occ=0.000000D+00 E= 1.944794D-01 Symmetry=ag - MO Center= -9.5D-12, -2.7D-13, 3.0D-13, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.471856 5 H s 36 0.471856 6 H s - 830 0.471856 79 H s 832 0.471856 80 H s - 418 -0.425488 41 H s 448 -0.425488 44 H s - 168 -0.416411 18 H s 170 -0.416411 19 H s - 696 -0.416411 66 H s 698 -0.416411 67 H s - - Vector 215 Occ=0.000000D+00 E= 1.969790D-01 Symmetry=b3u - MO Center= -2.3D-12, -2.9D-12, 1.3D-13, r^2= 9.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.587175 5 H s 36 0.587175 6 H s - 830 -0.587175 79 H s 832 -0.587175 80 H s - 168 -0.468634 18 H s 170 -0.468634 19 H s - 696 0.468634 66 H s 698 0.468634 67 H s - 70 -0.444997 9 C s 84 -0.444997 10 C s - - Vector 216 Occ=0.000000D+00 E= 1.983533D-01 Symmetry=b2u - MO Center= -5.1D-13, -1.2D-13, 2.5D-14, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.510631 5 H s 36 -0.510631 6 H s - 830 0.510631 79 H s 832 -0.510631 80 H s - 330 0.482801 33 H s 332 -0.482801 34 H s - 534 0.482801 51 H s 536 -0.482801 52 H s - 108 0.450004 12 H s 110 -0.450004 13 H s - - Vector 217 Occ=0.000000D+00 E= 1.984905D-01 Symmetry=b1g - MO Center= -3.5D-12, -5.6D-12, 2.1D-13, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.514778 5 H s 36 -0.514778 6 H s - 830 -0.514778 79 H s 832 0.514778 80 H s - 330 0.478213 33 H s 332 -0.478213 34 H s - 534 -0.478213 51 H s 536 0.478213 52 H s - 108 0.453330 12 H s 110 -0.453330 13 H s - - Vector 218 Occ=0.000000D+00 E= 2.048772D-01 Symmetry=ag - MO Center= 6.6D-08, -1.2D-09, 1.1D-13, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 418 0.667117 41 H s 448 0.667117 44 H s - 34 0.461181 5 H s 36 0.461181 6 H s - 830 0.461181 79 H s 832 0.461181 80 H s - 330 -0.430267 33 H s 332 -0.430267 34 H s - 534 -0.430267 51 H s 536 -0.430267 52 H s - - Vector 219 Occ=0.000000D+00 E= 2.099608D-01 Symmetry=b3g - MO Center= 2.5D-08, -5.6D-10, 3.5D-13, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 281 0.236847 29 C pz 295 -0.236847 30 C pz - 573 0.236847 55 C pz 587 -0.236847 56 C pz - 235 -0.213531 24 C pz 249 0.213531 25 C pz - 619 -0.213531 60 C pz 633 0.213531 61 C pz - 309 -0.210561 31 C pz 323 0.210561 32 C pz - - Vector 220 Occ=0.000000D+00 E= 2.105463D-01 Symmetry=b3u - MO Center= -7.8D-08, -1.7D-10, 9.1D-14, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 330 0.736055 33 H s 332 0.736055 34 H s - 534 -0.736055 51 H s 536 -0.736055 52 H s - 279 -0.402014 29 C px 293 -0.402014 30 C px - 571 -0.402014 55 C px 585 -0.402014 56 C px - 256 0.396230 26 H s 258 0.396230 27 H s - - Vector 221 Occ=0.000000D+00 E= 2.176446D-01 Symmetry=ag - MO Center= 1.1D-08, -6.8D-09, -1.0D-13, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 418 0.876300 41 H s 448 0.876300 44 H s - 330 0.517480 33 H s 332 0.517480 34 H s - 534 0.517480 51 H s 536 0.517480 52 H s - 424 -0.499253 42 C s 438 -0.499253 43 C s - 426 0.482247 42 C py 440 -0.482247 43 C py - - Vector 222 Occ=0.000000D+00 E= 2.177731D-01 Symmetry=au - MO Center= 6.7D-08, -1.2D-09, -8.0D-13, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.335119 9 C pz 87 -0.335119 10 C pz - 781 -0.335119 75 C pz 795 0.335119 76 C pz - 119 -0.310118 14 C pz 133 0.310118 15 C pz - 735 0.310118 70 C pz 749 -0.310118 71 C pz - 45 -0.299643 7 C pz 59 0.299643 8 C pz - - Vector 223 Occ=0.000000D+00 E= 2.218040D-01 Symmetry=b3g - MO Center= -8.8D-08, -1.3D-09, -5.0D-12, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.270095 9 C pz 87 -0.270095 10 C pz - 781 0.270095 75 C pz 795 -0.270095 76 C pz - 119 -0.257639 14 C pz 133 0.257639 15 C pz - 735 -0.257639 70 C pz 749 0.257639 71 C pz - 45 -0.234105 7 C pz 59 0.234105 8 C pz - - Vector 224 Occ=0.000000D+00 E= 2.250859D-01 Symmetry=b2u - MO Center= 6.3D-08, 2.7D-09, 4.6D-13, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 418 0.887633 41 H s 448 -0.887633 44 H s - 426 0.864917 42 C py 440 0.864917 43 C py - 34 -0.593750 5 H s 36 0.593750 6 H s - 830 -0.593750 79 H s 832 0.593750 80 H s - 395 -0.559525 39 C px 409 0.559525 40 C px - - Vector 225 Occ=0.000000D+00 E= 2.265946D-01 Symmetry=b1g - MO Center= -6.1D-08, -3.0D-12, 7.4D-13, r^2= 9.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.697732 5 H s 36 -0.697732 6 H s - 830 -0.697732 79 H s 832 0.697732 80 H s - 330 -0.569183 33 H s 332 0.569183 34 H s - 534 0.569183 51 H s 536 -0.569183 52 H s - 256 -0.474504 26 H s 258 0.474504 27 H s - - Vector 226 Occ=0.000000D+00 E= 2.304565D-01 Symmetry=b2u - MO Center= -3.4D-12, 3.1D-09, -3.5D-13, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 418 1.370459 41 H s 448 -1.370459 44 H s - 426 1.298444 42 C py 440 1.298444 43 C py - 395 -0.774809 39 C px 409 0.774809 40 C px - 455 0.774809 45 C px 469 -0.774809 46 C px - 394 -0.620915 39 C s 408 0.620915 40 C s - - Vector 227 Occ=0.000000D+00 E= 2.332358D-01 Symmetry=b1u - MO Center= 8.4D-13, 1.2D-09, -4.2D-14, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.358971 7 C pz 59 0.358971 8 C pz - 809 0.358971 77 C pz 823 0.358971 78 C pz - 73 -0.335223 9 C pz 87 -0.335223 10 C pz - 781 -0.335223 75 C pz 795 -0.335223 76 C pz - 101 -0.310873 11 N pz 767 -0.310873 74 N pz - - Vector 228 Occ=0.000000D+00 E= 2.332572D-01 Symmetry=b2g - MO Center= 1.1D-12, 1.2D-09, 3.8D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.361646 7 C pz 59 0.361646 8 C pz - 809 -0.361646 77 C pz 823 -0.361646 78 C pz - 73 -0.338187 9 C pz 87 -0.338187 10 C pz - 781 0.338187 75 C pz 795 0.338187 76 C pz - 101 -0.313263 11 N pz 767 0.313263 74 N pz - - Vector 229 Occ=0.000000D+00 E= 2.339500D-01 Symmetry=b3u - MO Center= -3.7D-10, 5.1D-13, 7.2D-15, r^2= 1.2D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.705446 12 H s 110 0.705446 13 H s - 756 -0.705446 72 H s 758 -0.705446 73 H s - 2 -0.609538 1 H s 4 -0.609538 2 H s - 862 0.609538 83 H s 864 0.609538 84 H s - 144 -0.539873 16 C s 158 -0.539873 17 C s - - Vector 230 Occ=0.000000D+00 E= 2.343417D-01 Symmetry=ag - MO Center= -1.4D-09, -7.0D-09, -8.0D-12, r^2= 1.2D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.708759 12 H s 110 0.708759 13 H s - 756 0.708759 72 H s 758 0.708759 73 H s - 2 -0.601784 1 H s 4 -0.601784 2 H s - 862 -0.601784 83 H s 864 -0.601784 84 H s - 144 -0.551155 16 C s 158 -0.551155 17 C s - - Vector 231 Occ=0.000000D+00 E= 2.357556D-01 Symmetry=b1g - MO Center= 5.2D-10, -6.1D-11, -2.1D-13, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.685027 12 H s 110 -0.685027 13 H s - 756 -0.685027 72 H s 758 0.685027 73 H s - 144 -0.580172 16 C s 158 0.580172 17 C s - 704 0.580172 68 C s 718 -0.580172 69 C s - 330 -0.555015 33 H s 332 0.555015 34 H s - - Vector 232 Occ=0.000000D+00 E= 2.359747D-01 Symmetry=b1u - MO Center= -1.1D-11, 6.9D-10, 8.4D-12, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 309 -0.351508 31 C pz 323 -0.351508 32 C pz - 545 -0.351508 53 C pz 559 -0.351508 54 C pz - 281 0.337008 29 C pz 295 0.337008 30 C pz - 573 0.337008 55 C pz 587 0.337008 56 C pz - 267 0.297557 28 N pz 601 0.297557 57 N pz - - Vector 233 Occ=0.000000D+00 E= 2.363234D-01 Symmetry=b2u - MO Center= 7.8D-12, 9.4D-09, -3.3D-13, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.658154 12 H s 110 -0.658154 13 H s - 756 0.658154 72 H s 758 -0.658154 73 H s - 144 -0.551045 16 C s 158 0.551045 17 C s - 704 -0.551045 68 C s 718 0.551045 69 C s - 330 -0.545771 33 H s 332 0.545771 34 H s - - Vector 234 Occ=0.000000D+00 E= 2.363989D-01 Symmetry=b2g - MO Center= -8.2D-12, 1.0D-10, -2.1D-13, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 309 -0.355102 31 C pz 323 -0.355102 32 C pz - 545 0.355102 53 C pz 559 0.355102 54 C pz - 281 0.338548 29 C pz 295 0.338548 30 C pz - 573 -0.338548 55 C pz 587 -0.338548 56 C pz - 267 0.300122 28 N pz 601 -0.300122 57 N pz - - Vector 235 Occ=0.000000D+00 E= 2.529986D-01 Symmetry=b3u - MO Center= 1.7D-09, 3.7D-12, 2.6D-14, r^2= 9.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 256 0.790240 26 H s 258 0.790240 27 H s - 608 -0.790240 58 H s 610 -0.790240 59 H s - 204 -0.588497 22 C s 218 -0.588497 23 C s - 644 0.588497 62 C s 658 0.588497 63 C s - 2 0.483335 1 H s 4 0.483335 2 H s - - Vector 236 Occ=0.000000D+00 E= 2.533995D-01 Symmetry=ag - MO Center= -2.6D-10, 2.1D-10, 8.2D-15, r^2= 9.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 256 0.776772 26 H s 258 0.776772 27 H s - 608 0.776772 58 H s 610 0.776772 59 H s - 204 -0.600902 22 C s 218 -0.600902 23 C s - 644 -0.600902 62 C s 658 -0.600902 63 C s - 2 0.487499 1 H s 4 0.487499 2 H s - - Vector 237 Occ=0.000000D+00 E= 2.595935D-01 Symmetry=b2u - MO Center= 5.8D-12, -1.1D-10, 8.2D-13, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 256 0.751382 26 H s 258 -0.751382 27 H s - 608 0.751382 58 H s 610 -0.751382 59 H s - 2 0.730569 1 H s 4 -0.730569 2 H s - 862 0.730569 83 H s 864 -0.730569 84 H s - 11 0.541340 3 C px 25 -0.541340 4 C px - - Vector 238 Occ=0.000000D+00 E= 2.597982D-01 Symmetry=au - MO Center= -1.8D-09, 4.1D-11, -6.7D-10, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 341 0.410360 35 C pz 355 -0.410360 36 C pz - 513 -0.410360 49 C pz 527 0.410360 50 C pz - 369 -0.264085 37 N pz 383 0.264085 38 N pz - 485 0.264085 47 N pz 499 -0.264085 48 N pz - 309 -0.255993 31 C pz 323 0.255993 32 C pz - - Vector 239 Occ=0.000000D+00 E= 2.598712D-01 Symmetry=b1g - MO Center= -7.7D-10, 4.1D-11, 6.6D-10, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.744774 1 H s 4 -0.744774 2 H s - 256 0.748214 26 H s 258 -0.748214 27 H s - 608 -0.748214 58 H s 610 0.748214 59 H s - 862 -0.744774 83 H s 864 0.744774 84 H s - 11 0.547796 3 C px 25 -0.547796 4 C px - - Vector 240 Occ=0.000000D+00 E= 2.659411D-01 Symmetry=b3u - MO Center= 2.4D-10, 3.6D-12, -1.2D-13, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.814153 12 H s 110 0.814153 13 H s - 756 -0.814153 72 H s 758 -0.814153 73 H s - 256 -0.565779 26 H s 258 -0.565779 27 H s - 608 0.565779 58 H s 610 0.565779 59 H s - 10 -0.533581 3 C s 24 -0.533581 4 C s - - Vector 241 Occ=0.000000D+00 E= 2.661996D-01 Symmetry=ag - MO Center= -3.8D-11, -2.8D-10, -2.7D-14, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.801071 12 H s 110 0.801071 13 H s - 756 0.801071 72 H s 758 0.801071 73 H s - 256 -0.622854 26 H s 258 -0.622854 27 H s - 608 -0.622854 58 H s 610 -0.622854 59 H s - 10 -0.515699 3 C s 24 -0.515699 4 C s - - Vector 242 Occ=0.000000D+00 E= 2.678113D-01 Symmetry=b3u - MO Center= 4.9D-10, -3.2D-12, -1.2D-13, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 0.884337 37 N s 380 0.884337 38 N s - 482 -0.884337 47 N s 496 -0.884337 48 N s - 232 -0.630049 24 C s 246 -0.630049 25 C s - 616 0.630049 60 C s 630 0.630049 61 C s - 339 -0.499454 35 C px 353 -0.499454 36 C px - - Vector 243 Occ=0.000000D+00 E= 2.717760D-01 Symmetry=b2u - MO Center= 9.3D-13, 2.8D-12, 5.8D-13, r^2= 1.3D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.813385 1 H s 4 -0.813385 2 H s - 862 0.813385 83 H s 864 -0.813385 84 H s - 12 0.534367 3 C py 26 0.534367 4 C py - 840 0.534367 81 C py 854 0.534367 82 C py - 108 0.529763 12 H s 110 -0.529763 13 H s - - Vector 244 Occ=0.000000D+00 E= 2.719262D-01 Symmetry=b1g - MO Center= -2.1D-10, -5.7D-12, 7.5D-13, r^2= 1.3D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.799834 1 H s 4 -0.799834 2 H s - 862 -0.799834 83 H s 864 0.799834 84 H s - 108 0.541314 12 H s 110 -0.541314 13 H s - 756 -0.541314 72 H s 758 0.541314 73 H s - 12 0.532895 3 C py 26 0.532895 4 C py - - Vector 245 Occ=0.000000D+00 E= 2.825051D-01 Symmetry=ag - MO Center= -4.1D-11, -5.8D-11, -4.0D-13, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 1.012252 37 N s 380 1.012252 38 N s - 482 1.012252 47 N s 496 1.012252 48 N s - 232 -0.772301 24 C s 246 -0.772301 25 C s - 616 -0.772301 60 C s 630 -0.772301 61 C s - 418 -0.758066 41 H s 448 -0.758066 44 H s - - Vector 246 Occ=0.000000D+00 E= 2.948657D-01 Symmetry=b1g - MO Center= 1.1D-07, -2.6D-09, -2.2D-13, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 232 0.819260 24 C s 246 -0.819260 25 C s - 616 -0.819260 60 C s 630 0.819260 61 C s - 116 0.752014 14 C s 130 -0.752014 15 C s - 732 -0.752014 70 C s 746 0.752014 71 C s - 394 0.746514 39 C s 408 -0.746514 40 C s - - Vector 247 Occ=0.000000D+00 E= 2.957241D-01 Symmetry=b2u - MO Center= -1.1D-07, -9.8D-12, 4.8D-13, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 0.839273 14 C s 130 -0.839273 15 C s - 732 0.839273 70 C s 746 -0.839273 71 C s - 232 0.772403 24 C s 246 -0.772403 25 C s - 616 0.772403 60 C s 630 -0.772403 61 C s - 306 -0.646097 31 C s 320 0.646097 32 C s - - Vector 248 Occ=0.000000D+00 E= 3.021165D-01 Symmetry=b3g - MO Center= -1.7D-09, 8.6D-11, -2.7D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 397 0.470420 39 C pz 411 -0.470420 40 C pz - 457 0.470420 45 C pz 471 -0.470420 46 C pz - 427 -0.464830 42 C pz 441 0.464830 43 C pz - 393 0.301108 39 C pz 407 -0.301108 40 C pz - 453 0.301108 45 C pz 467 -0.301108 46 C pz - - Vector 249 Occ=0.000000D+00 E= 3.040233D-01 Symmetry=b3u - MO Center= 6.1D-11, 1.6D-09, -1.1D-13, r^2= 9.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.092186 7 C s 56 1.092186 8 C s - 806 -1.092186 77 C s 820 -1.092186 78 C s - 116 -0.965808 14 C s 130 -0.965808 15 C s - 732 0.965808 70 C s 746 0.965808 71 C s - 145 -0.573136 16 C px 159 -0.573136 17 C px - - Vector 250 Occ=0.000000D+00 E= 3.047608D-01 Symmetry=ag - MO Center= -7.3D-11, -7.6D-12, -1.8D-13, r^2= 9.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.127739 7 C s 56 1.127739 8 C s - 806 1.127739 77 C s 820 1.127739 78 C s - 116 -1.031078 14 C s 130 -1.031078 15 C s - 732 -1.031078 70 C s 746 -1.031078 71 C s - 72 -0.571472 9 C py 86 0.571472 10 C py - - Vector 251 Occ=0.000000D+00 E= 3.079656D-01 Symmetry=b1g - MO Center= -1.9D-11, 5.3D-12, 1.2D-13, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 0.912345 14 C s 130 -0.912345 15 C s - 732 -0.912345 70 C s 746 0.912345 71 C s - 394 -0.801767 39 C s 408 0.801767 40 C s - 454 0.801767 45 C s 468 -0.801767 46 C s - 425 -0.626556 42 C px 439 0.626556 43 C px - - Vector 252 Occ=0.000000D+00 E= 3.107496D-01 Symmetry=b2u - MO Center= -4.0D-09, 3.7D-10, -2.8D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 232 0.849703 24 C s 246 -0.849703 25 C s - 616 0.849703 60 C s 630 -0.849703 61 C s - 116 -0.751883 14 C s 130 0.751883 15 C s - 732 -0.751883 70 C s 746 0.751883 71 C s - 205 -0.658866 22 C px 219 0.658866 23 C px - - Vector 253 Occ=0.000000D+00 E= 3.122936D-01 Symmetry=b3u - MO Center= 2.5D-10, 2.8D-10, 7.5D-14, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 0.759515 31 C s 320 0.759515 32 C s - 542 -0.759515 53 C s 556 -0.759515 54 C s - 232 -0.645684 24 C s 246 -0.645684 25 C s - 616 0.645684 60 C s 630 0.645684 61 C s - 176 0.539059 20 N s 190 0.539059 21 N s - - Vector 254 Occ=0.000000D+00 E= 3.140896D-01 Symmetry=ag - MO Center= 4.4D-11, -2.5D-09, 3.5D-13, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 0.731165 31 C s 320 0.731165 32 C s - 542 0.731165 53 C s 556 0.731165 54 C s - 232 -0.556646 24 C s 246 -0.556646 25 C s - 616 -0.556646 60 C s 630 -0.556646 61 C s - 366 -0.501878 37 N s 380 -0.501878 38 N s - - Vector 255 Occ=0.000000D+00 E= 3.166279D-01 Symmetry=b1g - MO Center= -4.6D-10, 6.0D-11, 5.7D-13, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 0.850158 42 C px 439 -0.850158 43 C px - 232 -0.710850 24 C s 246 0.710850 25 C s - 616 0.710850 60 C s 630 -0.710850 61 C s - 394 0.707039 39 C s 408 -0.707039 40 C s - 454 -0.707039 45 C s 468 0.707039 46 C s - - Vector 256 Occ=0.000000D+00 E= 3.217732D-01 Symmetry=b2u - MO Center= 2.6D-10, 3.9D-11, 1.5D-12, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.590949 7 C s 56 -0.590949 8 C s - 806 0.590949 77 C s 820 -0.590949 78 C s - 71 0.561291 9 C px 85 -0.561291 10 C px - 278 -0.560043 29 C s 292 0.560043 30 C s - 570 -0.560043 55 C s 584 0.560043 56 C s - - Vector 257 Occ=0.000000D+00 E= 3.335797D-01 Symmetry=b1g - MO Center= 7.0D-11, 1.9D-11, -1.7D-12, r^2= 8.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.713292 22 C s 218 -0.713292 23 C s - 644 -0.713292 62 C s 658 0.713292 63 C s - 12 0.707997 3 C py 26 0.707997 4 C py - 840 -0.707997 81 C py 854 -0.707997 82 C py - 42 0.656760 7 C s 56 -0.656760 8 C s - - Vector 258 Occ=0.000000D+00 E= 3.341102D-01 Symmetry=b2u - MO Center= -1.0D-09, 4.4D-11, -2.3D-12, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.716721 22 C s 218 -0.716721 23 C s - 644 0.716721 62 C s 658 -0.716721 63 C s - 176 -0.626632 20 N s 190 0.626632 21 N s - 672 -0.626632 64 N s 686 0.626632 65 N s - 338 0.592860 35 C s 352 -0.592860 36 C s - - Vector 259 Occ=0.000000D+00 E= 3.345673D-01 Symmetry=ag - MO Center= -2.0D-11, 9.8D-12, 1.5D-13, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 0.798614 42 C s 438 0.798614 43 C s - 394 -0.580087 39 C s 408 -0.580087 40 C s - 454 -0.580087 45 C s 468 -0.580087 46 C s - 338 -0.547038 35 C s 352 -0.547038 36 C s - 510 -0.547038 49 C s 524 -0.547038 50 C s - - Vector 260 Occ=0.000000D+00 E= 3.391822D-01 Symmetry=b3u - MO Center= 7.7D-11, 6.8D-11, 1.1D-13, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 0.646148 9 C s 84 0.646148 10 C s - 778 -0.646148 75 C s 792 -0.646148 76 C s - 116 -0.633868 14 C s 130 -0.633868 15 C s - 732 0.633868 70 C s 746 0.633868 71 C s - 232 -0.535707 24 C s 246 -0.535707 25 C s - - Vector 261 Occ=0.000000D+00 E= 3.456123D-01 Symmetry=ag - MO Center= 6.3D-08, -4.4D-10, 2.6D-14, r^2= 9.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.872911 11 N s 764 0.872911 74 N s - 116 0.673007 14 C s 130 0.673007 15 C s - 732 0.673007 70 C s 746 0.673007 71 C s - 70 -0.579340 9 C s 84 -0.579340 10 C s - 778 -0.579340 75 C s 792 -0.579340 76 C s - - Vector 262 Occ=0.000000D+00 E= 3.477154D-01 Symmetry=b1g - MO Center= -2.6D-09, -3.9D-09, -3.8D-13, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 1.101326 42 C px 439 -1.101326 43 C px - 394 0.816484 39 C s 408 -0.816484 40 C s - 454 -0.816484 45 C s 468 0.816484 46 C s - 395 0.634405 39 C px 409 -0.634405 40 C px - 455 0.634405 45 C px 469 -0.634405 46 C px - - Vector 263 Occ=0.000000D+00 E= 3.493056D-01 Symmetry=b3u - MO Center= -5.9D-08, 2.5D-09, 5.6D-13, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 -0.863107 28 N s 598 0.863107 57 N s - 98 0.811177 11 N s 764 -0.811177 74 N s - 307 -0.531124 31 C px 321 -0.531124 32 C px - 543 -0.531124 53 C px 557 -0.531124 54 C px - 330 -0.491575 33 H s 332 -0.491575 34 H s - - Vector 264 Occ=0.000000D+00 E= 3.604593D-01 Symmetry=b2u - MO Center= 3.3D-08, -1.2D-09, 6.8D-12, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 1.016868 35 C s 352 -1.016868 36 C s - 510 1.016868 49 C s 524 -1.016868 50 C s - 232 -0.618380 24 C s 246 0.618380 25 C s - 616 -0.618380 60 C s 630 0.618380 61 C s - 396 -0.597038 39 C py 410 -0.597038 40 C py - - Vector 265 Occ=0.000000D+00 E= 3.642997D-01 Symmetry=b3u - MO Center= 3.2D-07, -2.9D-09, 1.6D-12, r^2= 9.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.014545 7 C s 56 1.014545 8 C s - 806 -1.014545 77 C s 820 -1.014545 78 C s - 232 -0.861471 24 C s 246 -0.861471 25 C s - 616 0.861471 60 C s 630 0.861471 61 C s - 116 -0.734896 14 C s 130 -0.734896 15 C s - - Vector 266 Occ=0.000000D+00 E= 3.657070D-01 Symmetry=ag - MO Center= -3.2D-07, 2.6D-09, 6.5D-14, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.014868 7 C s 56 1.014868 8 C s - 806 1.014867 77 C s 820 1.014867 78 C s - 232 -0.890101 24 C s 246 -0.890101 25 C s - 616 -0.890101 60 C s 630 -0.890101 61 C s - 116 -0.727946 14 C s 130 -0.727946 15 C s - - Vector 267 Occ=0.000000D+00 E= 3.685608D-01 Symmetry=b2u - MO Center= 1.8D-07, -1.3D-09, -1.8D-12, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 117 0.707204 14 C px 131 -0.707204 15 C px - 733 -0.707204 70 C px 747 0.707204 71 C px - 176 -0.652024 20 N s 190 0.652024 21 N s - 672 -0.652024 64 N s 686 0.652024 65 N s - 12 0.619939 3 C py 26 0.619939 4 C py - - Vector 268 Occ=0.000000D+00 E= 3.700945D-01 Symmetry=b1g - MO Center= -1.7D-07, 4.4D-09, 6.6D-14, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 168 0.708259 18 H s 170 -0.708259 19 H s - 696 -0.708259 66 H s 698 0.708259 67 H s - 425 0.628511 42 C px 439 -0.628511 43 C px - 279 -0.493015 29 C px 293 0.493015 30 C px - 571 -0.493015 55 C px 585 0.493015 56 C px - - Vector 269 Occ=0.000000D+00 E= 3.802119D-01 Symmetry=b1g - MO Center= -3.1D-08, -1.3D-10, 1.4D-12, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 232 1.032026 24 C s 246 -1.032026 25 C s - 616 -1.032026 60 C s 630 1.032026 61 C s - 204 -0.614369 22 C s 218 0.614369 23 C s - 308 0.615146 31 C py 322 0.615146 32 C py - 544 -0.615146 53 C py 558 -0.615146 54 C py - - Vector 270 Occ=0.000000D+00 E= 3.938156D-01 Symmetry=ag - MO Center= -7.6D-10, 1.3D-09, -5.3D-14, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 1.796946 28 N s 598 1.796946 57 N s - 308 -1.140320 31 C py 322 1.140320 32 C py - 544 -1.140320 53 C py 558 1.140320 54 C py - 98 -0.929419 11 N s 764 -0.929419 74 N s - 306 -0.873949 31 C s 320 -0.873949 32 C s - - Vector 271 Occ=0.000000D+00 E= 3.949753D-01 Symmetry=b3u - MO Center= 5.0D-10, 2.6D-10, -1.8D-14, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 1.053300 39 C s 408 1.053300 40 C s - 454 -1.053300 45 C s 468 -1.053300 46 C s - 425 0.913330 42 C px 439 0.913330 43 C px - 98 -0.891070 11 N s 764 0.891070 74 N s - 264 0.866671 28 N s 598 -0.866671 57 N s - - Vector 272 Occ=0.000000D+00 E= 3.962943D-01 Symmetry=b2u - MO Center= -1.1D-08, -1.9D-10, 1.2D-14, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 1.007225 14 C s 130 -1.007225 15 C s - 732 1.007225 70 C s 746 -1.007225 71 C s - 338 0.899825 35 C s 352 -0.899825 36 C s - 510 0.899825 49 C s 524 -0.899825 50 C s - 144 -0.806099 16 C s 158 0.806099 17 C s - - Vector 273 Occ=0.000000D+00 E= 4.031676D-01 Symmetry=b3u - MO Center= -3.5D-10, 3.4D-10, -2.3D-13, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 1.958847 28 N s 598 -1.958847 57 N s - 306 -1.019982 31 C s 320 -1.019982 32 C s - 542 1.019982 53 C s 556 1.019982 54 C s - 232 -0.985272 24 C s 246 -0.985272 25 C s - 308 -0.989465 31 C py 322 0.989465 32 C py - - Vector 274 Occ=0.000000D+00 E= 4.033205D-01 Symmetry=ag - MO Center= -2.3D-10, 5.4D-10, -8.3D-14, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 1.653962 28 N s 598 1.653962 57 N s - 98 1.078868 11 N s 764 1.078868 74 N s - 42 -1.025173 7 C s 56 -1.025173 8 C s - 806 -1.025173 77 C s 820 -1.025173 78 C s - 232 -1.004191 24 C s 246 -1.004191 25 C s - - Vector 275 Occ=0.000000D+00 E= 4.075332D-01 Symmetry=b1g - MO Center= -3.4D-10, -6.0D-10, -5.8D-13, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 -1.084939 16 C s 158 1.084939 17 C s - 704 1.084939 68 C s 718 -1.084939 69 C s - 116 1.058953 14 C s 130 -1.058953 15 C s - 732 -1.058953 70 C s 746 1.058953 71 C s - 338 0.974982 35 C s 352 -0.974982 36 C s - - Vector 276 Occ=0.000000D+00 E= 4.099000D-01 Symmetry=b3u - MO Center= -5.4D-10, 2.4D-10, 6.2D-13, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 1.339877 42 C px 439 1.339877 43 C px - 394 1.197097 39 C s 408 1.197097 40 C s - 454 -1.197097 45 C s 468 -1.197097 46 C s - 366 -0.963860 37 N s 380 -0.963860 38 N s - 482 0.963860 47 N s 496 0.963860 48 N s - - Vector 277 Occ=0.000000D+00 E= 4.180073D-01 Symmetry=ag - MO Center= -2.4D-11, -4.6D-11, 1.1D-13, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 426 1.006523 42 C py 440 -1.006523 43 C py - 424 0.802847 42 C s 438 0.802847 43 C s - 395 -0.755726 39 C px 409 -0.755726 40 C px - 455 0.755726 45 C px 469 0.755726 46 C px - 418 0.724543 41 H s 448 0.724543 44 H s - - Vector 278 Occ=0.000000D+00 E= 4.182017D-01 Symmetry=b2u - MO Center= 3.3D-09, -7.8D-11, 5.3D-13, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 1.228321 35 C px 353 -1.228321 36 C px - 366 -1.234339 37 N s 380 1.234339 38 N s - 482 -1.234339 47 N s 496 1.234339 48 N s - 511 -1.228321 49 C px 525 1.228321 50 C px - 204 -1.022027 22 C s 218 1.022027 23 C s - - Vector 279 Occ=0.000000D+00 E= 4.341148D-01 Symmetry=b3u - MO Center= 8.8D-11, 1.0D-10, -1.4D-13, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 1.413280 28 N s 598 -1.413280 57 N s - 308 -1.351887 31 C py 322 1.351887 32 C py - 544 1.351887 53 C py 558 -1.351887 54 C py - 233 -1.156074 24 C px 247 -1.156074 25 C px - 617 -1.156074 60 C px 631 -1.156074 61 C px - - Vector 280 Occ=0.000000D+00 E= 4.369986D-01 Symmetry=b1g - MO Center= -1.4D-10, 6.7D-11, 5.2D-12, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 1.952114 37 N s 380 -1.952114 38 N s - 482 -1.952114 47 N s 496 1.952114 48 N s - 339 -1.619636 35 C px 353 1.619636 36 C px - 511 -1.619636 49 C px 525 1.619636 50 C px - 278 -1.177806 29 C s 292 1.177806 30 C s - - Vector 281 Occ=0.000000D+00 E= 4.392385D-01 Symmetry=b2u - MO Center= -7.1D-10, 1.3D-12, 1.7D-12, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.318577 42 C s 438 -1.318577 43 C s - 278 1.169937 29 C s 292 -1.169937 30 C s - 570 1.169937 55 C s 584 -1.169937 56 C s - 366 -1.131238 37 N s 380 1.131238 38 N s - 482 -1.131238 47 N s 496 1.131238 48 N s - - Vector 282 Occ=0.000000D+00 E= 4.473022D-01 Symmetry=ag - MO Center= -4.4D-09, -6.8D-10, -5.6D-13, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 1.030602 24 C px 247 1.030602 25 C px - 617 -1.030602 60 C px 631 -1.030602 61 C px - 308 0.881479 31 C py 322 -0.881479 32 C py - 544 0.881479 53 C py 558 -0.881479 54 C py - 117 0.850770 14 C px 131 0.850770 15 C px - - Vector 283 Occ=0.000000D+00 E= 4.609421D-01 Symmetry=b2u - MO Center= 1.2D-09, 3.5D-10, 1.5D-12, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.783400 42 C s 438 -1.783400 43 C s - 339 1.378243 35 C px 353 -1.378243 36 C px - 511 -1.378243 49 C px 525 1.378243 50 C px - 366 -1.319900 37 N s 380 1.319900 38 N s - 482 -1.319900 47 N s 496 1.319900 48 N s - - Vector 284 Occ=0.000000D+00 E= 4.660110D-01 Symmetry=b3u - MO Center= -8.5D-09, -3.8D-09, 9.4D-13, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 1.697013 39 C s 408 1.697013 40 C s - 454 -1.697013 45 C s 468 -1.697013 46 C s - 425 1.361268 42 C px 439 1.361268 43 C px - 338 -0.785582 35 C s 352 -0.785582 36 C s - 510 0.785582 49 C s 524 0.785582 50 C s - - Vector 285 Occ=0.000000D+00 E= 4.693093D-01 Symmetry=b1g - MO Center= -1.7D-10, 2.3D-09, 1.3D-12, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 1.094902 35 C px 353 -1.094902 36 C px - 511 1.094902 49 C px 525 -1.094902 50 C px - 233 0.930663 24 C px 247 -0.930663 25 C px - 366 -0.926925 37 N s 380 0.926925 38 N s - 482 0.926925 47 N s 496 -0.926925 48 N s - - Vector 286 Occ=0.000000D+00 E= 4.759404D-01 Symmetry=ag - MO Center= 2.0D-08, 2.4D-10, -1.6D-13, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 1.070769 9 C s 84 1.070769 10 C s - 778 1.070769 75 C s 792 1.070769 76 C s - 424 0.936731 42 C s 438 0.936731 43 C s - 306 -0.899372 31 C s 320 -0.899372 32 C s - 542 -0.899372 53 C s 556 -0.899372 54 C s - - Vector 287 Occ=0.000000D+00 E= 4.817298D-01 Symmetry=b2u - MO Center= -1.7D-10, 2.9D-11, 4.8D-13, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 1.611325 37 N s 380 -1.611325 38 N s - 482 1.611325 47 N s 496 -1.611325 48 N s - 424 -1.405366 42 C s 438 1.405366 43 C s - 306 -1.342512 31 C s 320 1.342512 32 C s - 542 -1.342512 53 C s 556 1.342512 54 C s - - Vector 288 Occ=0.000000D+00 E= 4.825116D-01 Symmetry=b1g - MO Center= 5.3D-10, -1.3D-10, -1.6D-12, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 -1.143118 35 C s 352 1.143118 36 C s - 510 1.143118 49 C s 524 -1.143118 50 C s - 306 -1.073626 31 C s 320 1.073626 32 C s - 542 1.073626 53 C s 556 -1.073626 54 C s - 70 1.059920 9 C s 84 -1.059920 10 C s - - Vector 289 Occ=0.000000D+00 E= 4.840512D-01 Symmetry=b3u - MO Center= -6.0D-10, 1.8D-10, 8.2D-14, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 1.325907 9 C s 84 1.325907 10 C s - 778 -1.325907 75 C s 792 -1.325907 76 C s - 394 -1.118088 39 C s 408 -1.118088 40 C s - 454 1.118088 45 C s 468 1.118088 46 C s - 117 0.978041 14 C px 131 0.978041 15 C px - - Vector 290 Occ=0.000000D+00 E= 4.842892D-01 Symmetry=ag - MO Center= -1.4D-08, 4.9D-10, -4.5D-13, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.141037 42 C s 438 1.141037 43 C s - 116 0.879869 14 C s 130 0.879869 15 C s - 732 0.879869 70 C s 746 0.879869 71 C s - 70 -0.845371 9 C s 84 -0.845371 10 C s - 778 -0.845371 75 C s 792 -0.845371 76 C s - - Vector 291 Occ=0.000000D+00 E= 4.986651D-01 Symmetry=b3u - MO Center= 3.0D-09, -6.0D-11, 2.5D-13, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.656452 29 C s 292 1.656452 30 C s - 570 -1.656452 55 C s 584 -1.656452 56 C s - 308 1.292658 31 C py 322 -1.292658 32 C py - 544 -1.292658 53 C py 558 1.292658 54 C py - 98 -1.269765 11 N s 764 1.269765 74 N s - - Vector 292 Occ=0.000000D+00 E= 4.988330D-01 Symmetry=b1g - MO Center= 4.9D-11, 2.9D-10, 2.0D-13, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 1.074065 42 C px 439 -1.074065 43 C px - 395 1.050341 39 C px 409 -1.050341 40 C px - 455 1.050341 45 C px 469 -1.050341 46 C px - 306 -0.917278 31 C s 320 0.917278 32 C s - 542 0.917278 53 C s 556 -0.917278 54 C s - - Vector 293 Occ=0.000000D+00 E= 5.026121D-01 Symmetry=b2u - MO Center= 1.1D-10, 2.9D-12, 7.6D-13, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 1.141174 35 C s 352 -1.141174 36 C s - 510 1.141174 49 C s 524 -1.141174 50 C s - 10 0.856919 3 C s 24 -0.856919 4 C s - 838 0.856919 81 C s 852 -0.856919 82 C s - 233 -0.820634 24 C px 247 0.820634 25 C px - - Vector 294 Occ=0.000000D+00 E= 5.036982D-01 Symmetry=ag - MO Center= 4.2D-09, 1.8D-09, 1.0D-11, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.547695 29 C s 292 1.547695 30 C s - 570 1.547695 55 C s 584 1.547695 56 C s - 308 1.406649 31 C py 322 -1.406649 32 C py - 544 1.406649 53 C py 558 -1.406649 54 C py - 264 -1.169602 28 N s 598 -1.169602 57 N s - - Vector 295 Occ=0.000000D+00 E= 5.181662D-01 Symmetry=b2u - MO Center= -5.1D-12, -2.4D-09, -1.1D-13, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 1.091115 22 C px 219 -1.091115 23 C px - 645 -1.091115 62 C px 659 1.091115 63 C px - 145 1.072504 16 C px 159 -1.072504 17 C px - 705 -1.072504 68 C px 719 1.072504 69 C px - 234 0.816708 24 C py 248 0.816708 25 C py - - Vector 296 Occ=0.000000D+00 E= 5.186122D-01 Symmetry=b1g - MO Center= -2.4D-10, 1.0D-09, 6.6D-14, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 1.162999 22 C px 219 -1.162999 23 C px - 645 1.162999 62 C px 659 -1.162999 63 C px - 145 1.125051 16 C px 159 -1.125051 17 C px - 705 1.125051 68 C px 719 -1.125051 69 C px - 234 0.817089 24 C py 248 0.817089 25 C py - - Vector 297 Occ=0.000000D+00 E= 5.273358D-01 Symmetry=ag - MO Center= 1.5D-09, 2.1D-10, -8.4D-13, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 1.604060 24 C px 247 1.604060 25 C px - 617 -1.604060 60 C px 631 -1.604060 61 C px - 279 1.393015 29 C px 293 1.393015 30 C px - 571 -1.393015 55 C px 585 -1.393015 56 C px - 264 -1.324796 28 N s 598 -1.324796 57 N s - - Vector 298 Occ=0.000000D+00 E= 5.282776D-01 Symmetry=b2u - MO Center= 2.8D-10, 1.5D-09, -1.1D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 117 -1.374883 14 C px 131 1.374883 15 C px - 733 1.374883 70 C px 747 -1.374883 71 C px - 72 1.314260 9 C py 86 1.314260 10 C py - 780 1.314260 75 C py 794 1.314260 76 C py - 44 1.193203 7 C py 58 1.193203 8 C py - - Vector 299 Occ=0.000000D+00 E= 5.291269D-01 Symmetry=b1g - MO Center= 1.6D-10, 4.4D-11, -7.6D-13, r^2= 9.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 117 -1.354036 14 C px 131 1.354036 15 C px - 733 -1.354036 70 C px 747 1.354036 71 C px - 72 1.331148 9 C py 86 1.331148 10 C py - 780 -1.331148 75 C py 794 -1.331148 76 C py - 44 1.253461 7 C py 58 1.253461 8 C py - - Vector 300 Occ=0.000000D+00 E= 5.299159D-01 Symmetry=b3u - MO Center= -4.2D-10, 1.2D-11, -1.2D-13, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 1.356236 11 N s 764 -1.356236 74 N s - 205 1.171956 22 C px 219 1.171956 23 C px - 645 1.171956 62 C px 659 1.171956 63 C px - 116 -1.058089 14 C s 130 -1.058089 15 C s - 732 1.058089 70 C s 746 1.058089 71 C s - - Vector 301 Occ=0.000000D+00 E= 5.303463D-01 Symmetry=ag - MO Center= -1.8D-10, -2.7D-10, -7.4D-14, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 1.238629 11 N s 764 1.238629 74 N s - 205 1.150901 22 C px 219 1.150901 23 C px - 645 -1.150901 62 C px 659 -1.150901 63 C px - 116 -1.105125 14 C s 130 -1.105125 15 C s - 732 -1.105125 70 C s 746 -1.105125 71 C s - - Vector 302 Occ=0.000000D+00 E= 5.382084D-01 Symmetry=b3u - MO Center= 1.3D-09, -4.8D-10, -1.3D-11, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 1.601139 24 C px 247 1.601139 25 C px - 617 1.601139 60 C px 631 1.601139 61 C px - 279 1.435346 29 C px 293 1.435346 30 C px - 571 1.435346 55 C px 585 1.435346 56 C px - 176 1.234642 20 N s 190 1.234642 21 N s - - Vector 303 Occ=0.000000D+00 E= 5.445981D-01 Symmetry=b1g - MO Center= -7.4D-11, 9.5D-11, 5.5D-14, r^2= 9.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.626004 3 C py 26 1.626004 4 C py - 840 -1.626004 81 C py 854 -1.626004 82 C py - 10 1.452624 3 C s 24 -1.452624 4 C s - 838 -1.452624 81 C s 852 1.452624 82 C s - 44 -1.173831 7 C py 58 -1.173831 8 C py - - Vector 304 Occ=0.000000D+00 E= 5.453164D-01 Symmetry=b2u - MO Center= 2.2D-10, 1.1D-10, -1.0D-12, r^2= 9.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.658170 3 C py 26 1.658170 4 C py - 840 1.658170 81 C py 854 1.658170 82 C py - 10 1.523044 3 C s 24 -1.523044 4 C s - 838 1.523044 81 C s 852 -1.523044 82 C s - 44 -1.187080 7 C py 58 -1.187080 8 C py - - Vector 305 Occ=0.000000D+00 E= 5.652039D-01 Symmetry=b1g - MO Center= -9.9D-11, -3.1D-10, 3.5D-13, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 340 1.747680 35 C py 354 1.747680 36 C py - 512 -1.747680 49 C py 526 -1.747680 50 C py - 308 -1.529263 31 C py 322 -1.529263 32 C py - 544 1.529263 53 C py 558 1.529263 54 C py - 425 -1.441454 42 C px 439 1.441454 43 C px - - Vector 306 Occ=0.000000D+00 E= 5.670077D-01 Symmetry=b1u - MO Center= 6.5D-09, -2.2D-10, 1.1D-11, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 393 0.364011 39 C pz 407 0.364011 40 C pz - 453 0.364011 45 C pz 467 0.364011 46 C pz - 423 0.284320 42 C pz 437 0.284320 43 C pz - 397 -0.274757 39 C pz 411 -0.274757 40 C pz - 457 -0.274757 45 C pz 471 -0.274757 46 C pz - - Vector 307 Occ=0.000000D+00 E= 5.708177D-01 Symmetry=b2u - MO Center= -2.9D-11, -1.7D-11, 8.8D-13, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 340 2.255243 35 C py 354 2.255243 36 C py - 512 2.255243 49 C py 526 2.255243 50 C py - 308 -1.346382 31 C py 322 -1.346382 32 C py - 544 -1.346382 53 C py 558 -1.346382 54 C py - 266 -1.204492 28 N py 600 -1.204492 57 N py - - Vector 308 Occ=0.000000D+00 E= 5.798056D-01 Symmetry=b2g - MO Center= 2.2D-08, -1.1D-09, 3.3D-11, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 337 0.289940 35 C pz 351 0.289940 36 C pz - 509 -0.289940 49 C pz 523 -0.289940 50 C pz - 341 -0.227830 35 C pz 355 -0.227830 36 C pz - 513 0.227830 49 C pz 527 0.227830 50 C pz - 277 0.222339 29 C pz 291 0.222339 30 C pz - - Vector 309 Occ=0.000000D+00 E= 5.807318D-01 Symmetry=b2u - MO Center= 1.1D-11, 1.4D-13, -8.1D-13, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.462497 29 C s 292 -1.462497 30 C s - 570 1.462497 55 C s 584 -1.462497 56 C s - 307 1.262258 31 C px 321 -1.262258 32 C px - 543 -1.262258 53 C px 557 1.262258 54 C px - 42 1.054633 7 C s 56 -1.054633 8 C s - - Vector 310 Occ=0.000000D+00 E= 5.809778D-01 Symmetry=b1g - MO Center= -1.4D-11, 6.6D-10, -1.0D-12, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.346317 29 C s 292 -1.346317 30 C s - 570 -1.346317 55 C s 584 1.346317 56 C s - 307 1.302762 31 C px 321 -1.302762 32 C px - 543 1.302762 53 C px 557 -1.302762 54 C px - 42 1.118079 7 C s 56 -1.118079 8 C s - - Vector 311 Occ=0.000000D+00 E= 5.870848D-01 Symmetry=b1u - MO Center= 1.2D-09, -4.3D-09, 3.6D-11, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.187998 9 C pz 83 0.187998 10 C pz - 777 0.187998 75 C pz 791 0.187998 76 C pz - 277 0.186165 29 C pz 291 0.186165 30 C pz - 569 0.186165 55 C pz 583 0.186165 56 C pz - 73 -0.162791 9 C pz 87 -0.162791 10 C pz - - Vector 312 Occ=0.000000D+00 E= 5.930643D-01 Symmetry=b2g - MO Center= 2.4D-08, -1.5D-08, -7.0D-11, r^2= 9.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.267655 9 C pz 83 0.267655 10 C pz - 777 -0.267655 75 C pz 791 -0.267655 76 C pz - 73 -0.236696 9 C pz 87 -0.236696 10 C pz - 781 0.236696 75 C pz 795 0.236696 76 C pz - 9 0.190647 3 C pz 23 0.190647 4 C pz - - Vector 313 Occ=0.000000D+00 E= 5.932310D-01 Symmetry=ag - MO Center= 6.9D-10, -1.2D-11, -5.8D-11, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.561177 29 C s 292 1.561177 30 C s - 570 1.561177 55 C s 584 1.561177 56 C s - 144 1.520775 16 C s 158 1.520775 17 C s - 704 1.520775 68 C s 718 1.520775 69 C s - 204 -1.368491 22 C s 218 -1.368491 23 C s - - Vector 314 Occ=0.000000D+00 E= 5.936865D-01 Symmetry=b3u - MO Center= 2.8D-10, 1.6D-12, 2.7D-11, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.567469 29 C s 292 1.567469 30 C s - 570 -1.567469 55 C s 584 -1.567469 56 C s - 144 1.550819 16 C s 158 1.550819 17 C s - 704 -1.550819 68 C s 718 -1.550819 69 C s - 204 -1.401840 22 C s 218 -1.401840 23 C s - - Vector 315 Occ=0.000000D+00 E= 5.942794D-01 Symmetry=b3g - MO Center= -4.1D-13, 4.3D-09, 6.2D-13, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.212902 29 C pz 291 -0.212902 30 C pz - 569 0.212902 55 C pz 583 -0.212902 56 C pz - 203 0.209297 22 C pz 217 -0.209297 23 C pz - 643 0.209297 62 C pz 657 -0.209297 63 C pz - 143 0.202998 16 C pz 157 -0.202998 17 C pz - - Vector 316 Occ=0.000000D+00 E= 5.943337D-01 Symmetry=au - MO Center= -5.9D-14, 1.6D-08, 1.1D-12, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.211830 29 C pz 291 -0.211830 30 C pz - 569 -0.211830 55 C pz 583 0.211830 56 C pz - 203 0.209444 22 C pz 217 -0.209444 23 C pz - 643 -0.209444 62 C pz 657 0.209444 63 C pz - 143 0.203803 16 C pz 157 -0.203803 17 C pz - - Vector 317 Occ=0.000000D+00 E= 5.978675D-01 Symmetry=b2u - MO Center= 1.6D-10, 1.7D-10, -1.3D-13, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 2.733842 42 C s 438 -2.733842 43 C s - 395 -2.080283 39 C px 409 2.080283 40 C px - 455 2.080283 45 C px 469 -2.080283 46 C px - 426 1.965480 42 C py 440 1.965480 43 C py - 394 -1.804811 39 C s 408 1.804811 40 C s - - Vector 318 Occ=0.000000D+00 E= 5.986924D-01 Symmetry=b1u - MO Center= -5.4D-08, 9.4D-13, 9.7D-14, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.226897 9 C pz 83 0.226897 10 C pz - 777 0.226897 75 C pz 791 0.226897 76 C pz - 73 -0.205635 9 C pz 87 -0.205635 10 C pz - 781 -0.205635 75 C pz 795 -0.205635 76 C pz - 305 -0.198924 31 C pz 319 -0.198924 32 C pz - - Vector 319 Occ=0.000000D+00 E= 6.020697D-01 Symmetry=ag - MO Center= 5.0D-11, -1.1D-11, 1.4D-11, r^2= 9.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.901214 7 C py 58 -0.901214 8 C py - 808 0.901214 77 C py 822 -0.901214 78 C py - 98 -0.789722 11 N s 764 -0.789722 74 N s - 70 0.604124 9 C s 84 0.604124 10 C s - 778 0.604124 75 C s 792 0.604124 76 C s - - Vector 320 Occ=0.000000D+00 E= 6.021363D-01 Symmetry=b3u - MO Center= 3.1D-10, 2.6D-11, 1.5D-11, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.981530 7 C py 58 -0.981530 8 C py - 808 -0.981530 77 C py 822 0.981530 78 C py - 98 -0.843680 11 N s 764 0.843680 74 N s - 70 0.703150 9 C s 84 0.703150 10 C s - 778 -0.703150 75 C s 792 -0.703150 76 C s - - Vector 321 Occ=0.000000D+00 E= 6.038310D-01 Symmetry=b1g - MO Center= 7.9D-11, 3.4D-10, 1.7D-13, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 117 1.811552 14 C px 131 -1.811552 15 C px - 733 1.811552 70 C px 747 -1.811552 71 C px - 10 -1.559991 3 C s 24 1.559991 4 C s - 838 1.559991 81 C s 852 -1.559991 82 C s - 233 -1.495179 24 C px 247 1.495179 25 C px - - Vector 322 Occ=0.000000D+00 E= 6.091855D-01 Symmetry=b2u - MO Center= 1.8D-09, -1.6D-09, -6.1D-12, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 2.591003 42 C s 438 -2.591003 43 C s - 395 -2.050547 39 C px 409 2.050547 40 C px - 455 2.050547 45 C px 469 -2.050547 46 C px - 426 1.915964 42 C py 440 1.915964 43 C py - 10 1.695169 3 C s 24 -1.695169 4 C s - - Vector 323 Occ=0.000000D+00 E= 6.123444D-01 Symmetry=ag - MO Center= 2.4D-10, 8.6D-10, -1.1D-11, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 0.916965 39 C s 408 0.916965 40 C s - 454 0.916965 45 C s 468 0.916965 46 C s - 308 -0.564045 31 C py 322 0.564045 32 C py - 544 -0.564045 53 C py 558 0.564045 54 C py - 278 -0.534790 29 C s 292 -0.534790 30 C s - - Vector 324 Occ=0.000000D+00 E= 6.146853D-01 Symmetry=b2g - MO Center= -1.4D-10, 2.9D-13, 1.1D-12, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.218840 3 C pz 23 0.218840 4 C pz - 837 -0.218840 81 C pz 851 -0.218840 82 C pz - 203 -0.207055 22 C pz 217 -0.207055 23 C pz - 643 0.207055 62 C pz 657 0.207055 63 C pz - 231 -0.192264 24 C pz 245 -0.192264 25 C pz - - Vector 325 Occ=0.000000D+00 E= 6.169557D-01 Symmetry=b3g - MO Center= 4.9D-13, 5.8D-11, 7.7D-13, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.282968 9 C pz 83 -0.282968 10 C pz - 277 -0.282650 29 C pz 291 0.282650 30 C pz - 569 -0.282650 55 C pz 583 0.282650 56 C pz - 777 0.282968 75 C pz 791 -0.282968 76 C pz - 281 0.277248 29 C pz 295 -0.277248 30 C pz - - Vector 326 Occ=0.000000D+00 E= 6.172442D-01 Symmetry=au - MO Center= -3.8D-13, 5.9D-10, -1.7D-14, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.284724 9 C pz 83 -0.284724 10 C pz - 277 -0.284934 29 C pz 291 0.284934 30 C pz - 569 0.284934 55 C pz 583 -0.284934 56 C pz - 777 -0.284724 75 C pz 791 0.284724 76 C pz - 281 0.279264 29 C pz 295 -0.279264 30 C pz - - Vector 327 Occ=0.000000D+00 E= 6.191836D-01 Symmetry=b1g - MO Center= 1.8D-08, 6.7D-11, -3.7D-14, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 1.269495 35 C px 353 -1.269495 36 C px - 511 1.269495 49 C px 525 -1.269495 50 C px - 116 1.137640 14 C s 130 -1.137640 15 C s - 732 -1.137640 70 C s 746 1.137640 71 C s - 10 1.130208 3 C s 24 -1.130208 4 C s - - Vector 328 Occ=0.000000D+00 E= 6.225284D-01 Symmetry=b1u - MO Center= 7.7D-09, -6.0D-10, -1.6D-11, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 203 -0.230843 22 C pz 217 -0.230843 23 C pz - 643 -0.230843 62 C pz 657 -0.230843 63 C pz - 9 0.229020 3 C pz 23 0.229020 4 C pz - 837 0.229020 81 C pz 851 0.229020 82 C pz - 207 0.194078 22 C pz 221 0.194078 23 C pz - - Vector 329 Occ=0.000000D+00 E= 6.283444D-01 Symmetry=ag - MO Center= 9.6D-12, 7.0D-10, 1.7D-11, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 1.047165 9 C s 84 1.047165 10 C s - 778 1.047165 75 C s 792 1.047165 76 C s - 117 0.888468 14 C px 131 0.888468 15 C px - 733 -0.888468 70 C px 747 -0.888468 71 C px - 176 -0.812175 20 N s 190 -0.812175 21 N s - - Vector 330 Occ=0.000000D+00 E= 6.287623D-01 Symmetry=b3u - MO Center= 1.1D-10, -9.4D-10, 1.4D-12, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 0.945005 9 C s 84 0.945005 10 C s - 778 -0.945005 75 C s 792 -0.945005 76 C s - 117 0.819342 14 C px 131 0.819342 15 C px - 733 0.819342 70 C px 747 0.819342 71 C px - 176 -0.746795 20 N s 190 -0.746795 21 N s - - Vector 331 Occ=0.000000D+00 E= 6.322860D-01 Symmetry=b2u - MO Center= -2.1D-08, -6.4D-12, -1.6D-13, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 2.458833 42 C s 438 -2.458833 43 C s - 426 1.960249 42 C py 440 1.960249 43 C py - 395 -1.931602 39 C px 409 1.931602 40 C px - 455 1.931602 45 C px 469 -1.931602 46 C px - 394 -1.818220 39 C s 408 1.818220 40 C s - - Vector 332 Occ=0.000000D+00 E= 6.382296D-01 Symmetry=b2g - MO Center= 5.2D-09, -5.6D-10, -1.1D-10, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 309 0.249112 31 C pz 323 0.249112 32 C pz - 545 -0.249112 53 C pz 559 -0.249112 54 C pz - 143 0.234995 16 C pz 157 0.234995 17 C pz - 703 -0.234995 68 C pz 717 -0.234995 69 C pz - 147 -0.224254 16 C pz 161 -0.224254 17 C pz - - Vector 333 Occ=0.000000D+00 E= 6.383921D-01 Symmetry=b1g - MO Center= 1.7D-09, -1.6D-10, -3.6D-12, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 1.536341 39 C py 410 1.536341 40 C py - 456 -1.536341 45 C py 470 -1.536341 46 C py - 425 -1.281799 42 C px 439 1.281799 43 C px - 144 1.147517 16 C s 158 -1.147517 17 C s - 704 -1.147517 68 C s 718 1.147517 69 C s - - Vector 334 Occ=0.000000D+00 E= 6.385136D-01 Symmetry=b3u - MO Center= -3.2D-10, 3.8D-10, 1.1D-10, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 421 0.446217 42 C px 435 0.446217 43 C px - 70 0.392434 9 C s 84 0.392434 10 C s - 778 -0.392434 75 C s 792 -0.392434 76 C s - 425 -0.357707 42 C px 439 -0.357707 43 C px - 338 -0.334261 35 C s 352 -0.334261 36 C s - - Vector 335 Occ=0.000000D+00 E= 6.498414D-01 Symmetry=ag - MO Center= 6.8D-08, -5.2D-09, -6.2D-12, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.469868 22 C s 218 0.469868 23 C s - 644 0.469868 62 C s 658 0.469868 63 C s - 205 -0.404251 22 C px 219 -0.404251 23 C px - 645 0.404251 62 C px 659 0.404251 63 C px - 144 -0.346574 16 C s 158 -0.346574 17 C s - - Vector 336 Occ=0.000000D+00 E= 6.505056D-01 Symmetry=b3g - MO Center= 9.1D-08, -3.3D-10, 3.1D-11, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 427 0.381107 42 C pz 441 -0.381107 43 C pz - 423 -0.332687 42 C pz 437 0.332687 43 C pz - 203 0.226234 22 C pz 217 -0.226234 23 C pz - 643 0.226234 62 C pz 657 -0.226234 63 C pz - 207 -0.209531 22 C pz 221 0.209531 23 C pz - - Vector 337 Occ=0.000000D+00 E= 6.516434D-01 Symmetry=b1g - MO Center= 8.2D-10, 1.7D-10, 1.5D-13, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 0.565785 42 C px 439 -0.565785 43 C px - 396 -0.534311 39 C py 410 -0.534311 40 C py - 456 0.534311 45 C py 470 0.534311 46 C py - 44 0.490732 7 C py 58 0.490732 8 C py - 808 -0.490732 77 C py 822 -0.490732 78 C py - - Vector 338 Occ=0.000000D+00 E= 6.528959D-01 Symmetry=b1u - MO Center= 6.7D-09, -1.6D-10, 2.3D-11, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 427 0.314578 42 C pz 441 0.314578 43 C pz - 423 -0.263481 42 C pz 437 -0.263481 43 C pz - 147 -0.229880 16 C pz 161 -0.229880 17 C pz - 707 -0.229880 68 C pz 721 -0.229880 69 C pz - 341 -0.224420 35 C pz 355 -0.224420 36 C pz - - Vector 339 Occ=0.000000D+00 E= 6.531039D-01 Symmetry=b2u - MO Center= -1.2D-09, 6.3D-09, -3.2D-11, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 0.581079 29 C s 292 -0.581079 30 C s - 570 0.581079 55 C s 584 -0.581079 56 C s - 424 -0.517661 42 C s 438 0.517661 43 C s - 144 0.485472 16 C s 158 -0.485472 17 C s - 704 0.485472 68 C s 718 -0.485472 69 C s - - Vector 340 Occ=0.000000D+00 E= 6.533317D-01 Symmetry=au - MO Center= -9.1D-08, 4.1D-10, -6.4D-14, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 203 0.255743 22 C pz 217 -0.255743 23 C pz - 643 -0.255743 62 C pz 657 0.255743 63 C pz - 207 -0.237529 22 C pz 221 0.237529 23 C pz - 647 0.237529 62 C pz 661 -0.237529 63 C pz - 73 0.218881 9 C pz 87 -0.218881 10 C pz - - Vector 341 Occ=0.000000D+00 E= 6.535450D-01 Symmetry=b3u - MO Center= -6.1D-08, 2.3D-10, 2.7D-12, r^2= 8.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.423536 22 C s 218 0.423536 23 C s - 644 -0.423536 62 C s 658 -0.423536 63 C s - 117 -0.327040 14 C px 131 -0.327040 15 C px - 733 -0.327040 70 C px 747 -0.327040 71 C px - 70 -0.324056 9 C s 84 -0.324056 10 C s - - Vector 342 Occ=0.000000D+00 E= 6.569072D-01 Symmetry=ag - MO Center= -9.1D-10, -3.4D-11, -8.6D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 0.437830 14 C s 130 0.437830 15 C s - 732 0.437830 70 C s 746 0.437830 71 C s - 70 -0.360529 9 C s 84 -0.360529 10 C s - 778 -0.360529 75 C s 792 -0.360529 76 C s - 117 -0.270310 14 C px 131 -0.270310 15 C px - - Vector 343 Occ=0.000000D+00 E= 6.583722D-01 Symmetry=b2u - MO Center= -8.8D-10, -1.8D-09, -3.4D-13, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 0.670120 39 C s 408 -0.670120 40 C s - 454 0.670120 45 C s 468 -0.670120 46 C s - 424 -0.634306 42 C s 438 0.634306 43 C s - 426 -0.592099 42 C py 440 -0.592099 43 C py - 395 0.462875 39 C px 409 -0.462875 40 C px - - Vector 344 Occ=0.000000D+00 E= 6.606676D-01 Symmetry=b3u - MO Center= -5.1D-09, 2.6D-10, -6.2D-12, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 0.374368 14 C s 130 0.374368 15 C s - 732 -0.374368 70 C s 746 -0.374368 71 C s - 206 0.291898 22 C py 220 -0.291898 23 C py - 646 -0.291898 62 C py 660 0.291898 63 C py - 425 -0.280298 42 C px 439 -0.280298 43 C px - - Vector 345 Occ=0.000000D+00 E= 6.610260D-01 Symmetry=ag - MO Center= 3.2D-11, 1.5D-12, 6.7D-12, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 0.628637 16 C s 158 0.628637 17 C s - 704 0.628637 68 C s 718 0.628637 69 C s - 204 -0.452086 22 C s 218 -0.452086 23 C s - 644 -0.452086 62 C s 658 -0.452086 63 C s - 206 -0.424733 22 C py 220 0.424733 23 C py - - Vector 346 Occ=0.000000D+00 E= 6.611390D-01 Symmetry=b3u - MO Center= -4.0D-09, 2.1D-10, 2.2D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 0.729509 16 C s 158 0.729509 17 C s - 704 -0.729509 68 C s 718 -0.729509 69 C s - 204 -0.514618 22 C s 218 -0.514618 23 C s - 644 0.514618 62 C s 658 0.514618 63 C s - 145 0.395207 16 C px 159 0.395207 17 C px - - Vector 347 Occ=0.000000D+00 E= 6.612446D-01 Symmetry=b2g - MO Center= -1.9D-08, -8.8D-14, -7.6D-13, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 207 0.341682 22 C pz 221 0.341682 23 C pz - 647 -0.341682 62 C pz 661 -0.341682 63 C pz - 9 -0.277066 3 C pz 23 -0.277066 4 C pz - 203 -0.276649 22 C pz 217 -0.276649 23 C pz - 309 -0.276493 31 C pz 323 -0.276493 32 C pz - - Vector 348 Occ=0.000000D+00 E= 6.617436D-01 Symmetry=b3g - MO Center= 1.2D-10, 9.0D-11, -1.8D-12, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 427 0.621435 42 C pz 441 -0.621435 43 C pz - 423 -0.542326 42 C pz 437 0.542326 43 C pz - 147 0.170489 16 C pz 161 -0.170489 17 C pz - 707 0.170489 68 C pz 721 -0.170489 69 C pz - 143 -0.167481 16 C pz 157 0.167481 17 C pz - - Vector 349 Occ=0.000000D+00 E= 6.661313D-01 Symmetry=b1u - MO Center= -2.1D-10, 3.8D-10, -9.5D-12, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 427 -0.321675 42 C pz 441 -0.321675 43 C pz - 207 0.303028 22 C pz 221 0.303028 23 C pz - 647 0.303028 62 C pz 661 0.303028 63 C pz - 13 0.254806 3 C pz 27 0.254806 4 C pz - 841 0.254806 81 C pz 855 0.254806 82 C pz - - Vector 350 Occ=0.000000D+00 E= 6.661954D-01 Symmetry=b1g - MO Center= -3.4D-09, 4.7D-10, 3.4D-11, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 1.024724 39 C py 410 1.024724 40 C py - 456 -1.024724 45 C py 470 -1.024724 46 C py - 425 -0.870436 42 C px 439 0.870436 43 C px - 204 -0.583672 22 C s 218 0.583672 23 C s - 644 0.583672 62 C s 658 -0.583672 63 C s - - Vector 351 Occ=0.000000D+00 E= 6.734761D-01 Symmetry=b3u - MO Center= 6.5D-10, -1.7D-10, 2.4D-12, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 0.611999 39 C s 408 0.611999 40 C s - 454 -0.611999 45 C s 468 -0.611999 46 C s - 306 -0.487272 31 C s 320 -0.487272 32 C s - 542 0.487272 53 C s 556 0.487272 54 C s - 278 -0.448875 29 C s 292 -0.448875 30 C s - - Vector 352 Occ=0.000000D+00 E= 6.748088D-01 Symmetry=ag - MO Center= 5.1D-09, -3.6D-09, -5.3D-13, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 0.444552 31 C s 320 0.444552 32 C s - 542 0.444552 53 C s 556 0.444552 54 C s - 144 -0.381310 16 C s 158 -0.381310 17 C s - 704 -0.381310 68 C s 718 -0.381310 69 C s - 204 0.371022 22 C s 218 0.371022 23 C s - - Vector 353 Occ=0.000000D+00 E= 6.773888D-01 Symmetry=b2u - MO Center= 2.5D-08, 1.1D-09, -2.4D-11, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.008389 3 C s 24 -1.008389 4 C s - 838 1.008389 81 C s 852 -1.008389 82 C s - 70 -0.853087 9 C s 84 0.853087 10 C s - 778 -0.853087 75 C s 792 0.853087 76 C s - 204 -0.754252 22 C s 218 0.754252 23 C s - - Vector 354 Occ=0.000000D+00 E= 6.820562D-01 Symmetry=b2g - MO Center= 4.7D-08, -2.1D-09, -4.7D-11, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.430015 16 C pz 161 0.430015 17 C pz - 707 -0.430015 68 C pz 721 -0.430015 69 C pz - 45 -0.338933 7 C pz 59 -0.338933 8 C pz - 809 0.338933 77 C pz 823 0.338933 78 C pz - 143 -0.296782 16 C pz 157 -0.296782 17 C pz - - Vector 355 Occ=0.000000D+00 E= 6.864144D-01 Symmetry=b1g - MO Center= -9.9D-10, -3.4D-11, -2.1D-13, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 0.881563 9 C s 84 -0.881563 10 C s - 778 -0.881564 75 C s 792 0.881564 76 C s - 278 -0.872371 29 C s 292 0.872371 30 C s - 570 0.872371 55 C s 584 -0.872371 56 C s - 339 -0.736765 35 C px 353 0.736765 36 C px - - Vector 356 Occ=0.000000D+00 E= 6.866473D-01 Symmetry=b2u - MO Center= 1.8D-10, 8.7D-10, -1.1D-12, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 -0.985704 29 C s 292 0.985704 30 C s - 570 -0.985704 55 C s 584 0.985704 56 C s - 70 0.968133 9 C s 84 -0.968133 10 C s - 778 0.968133 75 C s 792 -0.968133 76 C s - 339 -0.722510 35 C px 353 0.722510 36 C px - - Vector 357 Occ=0.000000D+00 E= 6.887160D-01 Symmetry=b1u - MO Center= -4.6D-08, -1.3D-09, -1.1D-11, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 427 0.439325 42 C pz 441 0.439325 43 C pz - 147 0.397792 16 C pz 161 0.397792 17 C pz - 707 0.397792 68 C pz 721 0.397792 69 C pz - 309 0.368159 31 C pz 323 0.368159 32 C pz - 545 0.368159 53 C pz 559 0.368159 54 C pz - - Vector 358 Occ=0.000000D+00 E= 6.897763D-01 Symmetry=au - MO Center= -1.4D-10, 1.9D-09, -3.8D-11, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 235 0.415190 24 C pz 249 -0.415190 25 C pz - 619 -0.415190 60 C pz 633 0.415190 61 C pz - 341 -0.378559 35 C pz 355 0.378559 36 C pz - 513 0.378559 49 C pz 527 -0.378559 50 C pz - 119 0.359754 14 C pz 133 -0.359754 15 C pz - - Vector 359 Occ=0.000000D+00 E= 6.903412D-01 Symmetry=b1g - MO Center= -2.5D-08, -4.1D-10, 8.5D-13, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 1.482003 39 C py 410 1.482003 40 C py - 456 -1.482003 45 C py 470 -1.482003 46 C py - 425 -1.331093 42 C px 439 1.331093 43 C px - 10 -1.118630 3 C s 24 1.118630 4 C s - 838 1.118630 81 C s 852 -1.118630 82 C s - - Vector 360 Occ=0.000000D+00 E= 6.915443D-01 Symmetry=b3g - MO Center= -3.8D-13, 9.8D-10, 1.6D-11, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 235 0.404940 24 C pz 249 -0.404940 25 C pz - 619 0.404940 60 C pz 633 -0.404940 61 C pz - 119 0.395798 14 C pz 133 -0.395798 15 C pz - 735 0.395798 70 C pz 749 -0.395798 71 C pz - 341 -0.352781 35 C pz 355 0.352781 36 C pz - - Vector 361 Occ=0.000000D+00 E= 6.965155D-01 Symmetry=b3u - MO Center= -6.8D-09, 5.9D-10, 4.4D-11, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 0.728943 28 N s 598 -0.728943 57 N s - 308 -0.562338 31 C py 322 0.562338 32 C py - 544 0.562338 53 C py 558 -0.562338 54 C py - 306 -0.521476 31 C s 320 -0.521476 32 C s - 542 0.521476 53 C s 556 0.521476 54 C s - - Vector 362 Occ=0.000000D+00 E= 6.978690D-01 Symmetry=ag - MO Center= 9.0D-11, 3.0D-10, 3.9D-12, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.611251 22 C s 218 0.611251 23 C s - 644 0.611251 62 C s 658 0.611251 63 C s - 144 -0.547062 16 C s 158 -0.547062 17 C s - 264 -0.546426 28 N s 598 -0.546426 57 N s - 704 -0.547062 68 C s 718 -0.547062 69 C s - - Vector 363 Occ=0.000000D+00 E= 7.021844D-01 Symmetry=b3u - MO Center= 4.3D-08, -7.4D-09, 1.3D-11, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.924565 22 C s 218 0.924565 23 C s - 644 -0.924565 62 C s 658 -0.924565 63 C s - 144 -0.824756 16 C s 158 -0.824756 17 C s - 704 0.824756 68 C s 718 0.824756 69 C s - 146 -0.554629 16 C py 160 0.554629 17 C py - - Vector 364 Occ=0.000000D+00 E= 7.040370D-01 Symmetry=au - MO Center= -2.4D-13, 2.1D-10, -2.2D-12, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.388560 3 C pz 27 -0.388560 4 C pz - 841 -0.388560 81 C pz 855 0.388560 82 C pz - 207 0.355004 22 C pz 221 -0.355004 23 C pz - 647 -0.355004 62 C pz 661 0.355004 63 C pz - 147 -0.299855 16 C pz 161 0.299855 17 C pz - - Vector 365 Occ=0.000000D+00 E= 7.065198D-01 Symmetry=b3g - MO Center= 2.4D-10, 3.4D-10, -1.9D-10, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.366920 16 C pz 161 -0.366920 17 C pz - 707 0.366920 68 C pz 721 -0.366920 69 C pz - 207 -0.355559 22 C pz 221 0.355559 23 C pz - 647 -0.355559 62 C pz 661 0.355559 63 C pz - 13 -0.324047 3 C pz 27 0.324047 4 C pz - - Vector 366 Occ=0.000000D+00 E= 7.069797D-01 Symmetry=b2u - MO Center= 4.9D-08, -2.4D-08, 2.0D-10, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 -1.081002 22 C s 218 1.081002 23 C s - 644 -1.081002 62 C s 658 1.081002 63 C s - 144 1.007671 16 C s 158 -1.007671 17 C s - 704 1.007671 68 C s 718 -1.007671 69 C s - 205 0.521890 22 C px 219 -0.521890 23 C px - - Vector 367 Occ=0.000000D+00 E= 7.090659D-01 Symmetry=ag - MO Center= -3.6D-08, 2.6D-08, 9.1D-12, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 -0.632411 22 C s 218 -0.632411 23 C s - 644 -0.632411 62 C s 658 -0.632411 63 C s - 144 0.626070 16 C s 158 0.626070 17 C s - 704 0.626070 68 C s 718 0.626070 69 C s - 116 -0.487717 14 C s 130 -0.487717 15 C s - - Vector 368 Occ=0.000000D+00 E= 7.099562D-01 Symmetry=b1g - MO Center= -4.3D-08, 6.8D-09, -7.2D-13, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 -1.183267 22 C s 218 1.183267 23 C s - 644 1.183267 62 C s 658 -1.183267 63 C s - 144 1.139294 16 C s 158 -1.139294 17 C s - 704 -1.139294 68 C s 718 1.139294 69 C s - 396 -0.821492 39 C py 410 -0.821492 40 C py - - Vector 369 Occ=0.000000D+00 E= 7.145736D-01 Symmetry=b2u - MO Center= 1.6D-09, 6.1D-11, 1.4D-11, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.490248 3 C s 24 -1.490248 4 C s - 838 1.490248 81 C s 852 -1.490248 82 C s - 11 0.840036 3 C px 25 -0.840036 4 C px - 839 -0.840036 81 C px 853 0.840036 82 C px - 12 0.618194 3 C py 26 0.618194 4 C py - - Vector 370 Occ=0.000000D+00 E= 7.151946D-01 Symmetry=b1g - MO Center= 9.1D-10, 2.7D-10, 4.4D-12, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.190032 3 C s 24 -1.190032 4 C s - 838 -1.190032 81 C s 852 1.190032 82 C s - 11 0.693240 3 C px 25 -0.693240 4 C px - 839 0.693240 81 C px 853 -0.693240 82 C px - 396 0.598415 39 C py 410 0.598415 40 C py - - Vector 371 Occ=0.000000D+00 E= 7.164617D-01 Symmetry=b3u - MO Center= -2.6D-09, 1.8D-10, -1.1D-12, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.554143 11 N s 764 -0.554143 74 N s - 264 -0.508501 28 N s 598 0.508501 57 N s - 44 -0.456215 7 C py 58 0.456215 8 C py - 808 0.456215 77 C py 822 -0.456215 78 C py - 278 -0.357561 29 C s 292 -0.357561 30 C s - - Vector 372 Occ=0.000000D+00 E= 7.192536D-01 Symmetry=ag - MO Center= 7.0D-09, 5.0D-10, -5.0D-11, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.452860 11 N s 764 0.452860 74 N s - 424 -0.437400 42 C s 438 -0.437400 43 C s - 44 -0.410071 7 C py 58 0.410071 8 C py - 808 -0.410071 77 C py 822 0.410071 78 C py - 278 -0.314864 29 C s 292 -0.314864 30 C s - - Vector 373 Occ=0.000000D+00 E= 7.220897D-01 Symmetry=b2g - MO Center= 8.2D-08, -6.4D-10, 1.1D-11, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 207 0.427474 22 C pz 221 0.427474 23 C pz - 647 -0.427474 62 C pz 661 -0.427474 63 C pz - 45 0.420750 7 C pz 59 0.420750 8 C pz - 809 -0.420750 77 C pz 823 -0.420750 78 C pz - 235 -0.389221 24 C pz 249 -0.389221 25 C pz - - Vector 374 Occ=0.000000D+00 E= 7.256930D-01 Symmetry=b1u - MO Center= -8.1D-08, 1.1D-10, 6.5D-11, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 427 -0.489592 42 C pz 441 -0.489592 43 C pz - 235 0.449897 24 C pz 249 0.449897 25 C pz - 619 0.449897 60 C pz 633 0.449897 61 C pz - 207 -0.360522 22 C pz 221 -0.360522 23 C pz - 647 -0.360522 62 C pz 661 -0.360522 63 C pz - - Vector 375 Occ=0.000000D+00 E= 7.267868D-01 Symmetry=ag - MO Center= -2.2D-09, 5.6D-10, -4.9D-12, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -0.578576 11 N s 764 -0.578576 74 N s - 44 0.527441 7 C py 58 -0.527441 8 C py - 808 0.527441 77 C py 822 -0.527441 78 C py - 233 -0.410622 24 C px 247 -0.410622 25 C px - 617 0.410622 60 C px 631 0.410622 61 C px - - Vector 376 Occ=0.000000D+00 E= 7.280835D-01 Symmetry=b1g - MO Center= -3.8D-09, 4.1D-11, 1.2D-13, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.009095 3 C s 24 -1.009095 4 C s - 838 -1.009095 81 C s 852 1.009095 82 C s - 12 0.547547 3 C py 26 0.547547 4 C py - 840 -0.547547 81 C py 854 -0.547547 82 C py - 425 -0.511099 42 C px 439 0.511099 43 C px - - Vector 377 Occ=0.000000D+00 E= 7.285806D-01 Symmetry=b3u - MO Center= -7.6D-09, -1.8D-10, -4.0D-13, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.577105 11 N s 764 -0.577105 74 N s - 233 0.570699 24 C px 247 0.570699 25 C px - 617 0.570699 60 C px 631 0.570699 61 C px - 44 -0.522289 7 C py 58 0.522289 8 C py - 808 0.522289 77 C py 822 -0.522289 78 C py - - Vector 378 Occ=0.000000D+00 E= 7.325400D-01 Symmetry=au - MO Center= 1.2D-07, 2.7D-10, 7.3D-12, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.460733 16 C pz 161 -0.460733 17 C pz - 707 -0.460733 68 C pz 721 0.460733 69 C pz - 207 -0.444842 22 C pz 221 0.444842 23 C pz - 647 0.444842 62 C pz 661 -0.444842 63 C pz - 13 0.392146 3 C pz 27 -0.392146 4 C pz - - Vector 379 Occ=0.000000D+00 E= 7.341746D-01 Symmetry=b2u - MO Center= 8.3D-08, -2.9D-09, -9.7D-12, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.898344 3 C s 24 -0.898344 4 C s - 838 0.898344 81 C s 852 -0.898344 82 C s - 12 0.568700 3 C py 26 0.568700 4 C py - 840 0.568700 81 C py 854 0.568700 82 C py - 339 0.441742 35 C px 353 -0.441742 36 C px - - Vector 380 Occ=0.000000D+00 E= 7.349461D-01 Symmetry=b2g - MO Center= 1.0D-10, 5.2D-11, -1.5D-11, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 281 0.545095 29 C pz 295 0.545095 30 C pz - 573 -0.545095 55 C pz 587 -0.545095 56 C pz - 73 0.511847 9 C pz 87 0.511847 10 C pz - 781 -0.511847 75 C pz 795 -0.511847 76 C pz - 235 -0.333305 24 C pz 249 -0.333305 25 C pz - - Vector 381 Occ=0.000000D+00 E= 7.354211D-01 Symmetry=b1u - MO Center= -2.2D-09, 1.8D-10, -2.1D-11, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 281 0.525020 29 C pz 295 0.525020 30 C pz - 573 0.525020 55 C pz 587 0.525020 56 C pz - 73 0.515705 9 C pz 87 0.515705 10 C pz - 781 0.515705 75 C pz 795 0.515705 76 C pz - 45 -0.366044 7 C pz 59 -0.366044 8 C pz - - Vector 382 Occ=0.000000D+00 E= 7.356946D-01 Symmetry=b3g - MO Center= -1.2D-07, 2.5D-10, 2.0D-11, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.468068 3 C pz 27 -0.468068 4 C pz - 841 0.468068 81 C pz 855 -0.468068 82 C pz - 207 -0.448980 22 C pz 221 0.448980 23 C pz - 647 -0.448980 62 C pz 661 0.448980 63 C pz - 341 -0.446521 35 C pz 355 0.446521 36 C pz - - Vector 383 Occ=0.000000D+00 E= 7.372259D-01 Symmetry=ag - MO Center= -1.2D-09, 1.4D-09, -2.9D-12, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 0.832788 28 N s 598 0.832788 57 N s - 306 -0.725933 31 C s 320 -0.725933 32 C s - 542 -0.725933 53 C s 556 -0.725933 54 C s - 308 -0.377965 31 C py 322 0.377965 32 C py - 544 -0.377965 53 C py 558 0.377965 54 C py - - Vector 384 Occ=0.000000D+00 E= 7.408615D-01 Symmetry=b1g - MO Center= -9.0D-08, 3.2D-10, 1.6D-11, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 -0.499383 42 C px 439 0.499383 43 C px - 232 0.463926 24 C s 246 -0.463926 25 C s - 616 -0.463926 60 C s 630 0.463926 61 C s - 279 0.431278 29 C px 293 -0.431278 30 C px - 571 0.431278 55 C px 585 -0.431278 56 C px - - Vector 385 Occ=0.000000D+00 E= 7.622773D-01 Symmetry=au - MO Center= 3.3D-09, 7.4D-11, 7.4D-11, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 397 0.657970 39 C pz 411 -0.657970 40 C pz - 457 -0.657970 45 C pz 471 0.657970 46 C pz - 235 0.375692 24 C pz 249 -0.375692 25 C pz - 393 -0.377484 39 C pz 407 0.377484 40 C pz - 453 0.377484 45 C pz 467 -0.377484 46 C pz - - Vector 386 Occ=0.000000D+00 E= 7.648458D-01 Symmetry=b2u - MO Center= 6.9D-09, 2.2D-10, -4.9D-13, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 426 -1.248579 42 C py 440 -1.248579 43 C py - 424 -1.157900 42 C s 438 1.157900 43 C s - 395 1.141926 39 C px 409 -1.141926 40 C px - 455 -1.141926 45 C px 469 1.141926 46 C px - 394 0.847367 39 C s 408 -0.847367 40 C s - - Vector 387 Occ=0.000000D+00 E= 7.685525D-01 Symmetry=b1g - MO Center= 3.9D-08, 2.8D-09, -8.3D-11, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 3.441412 39 C py 410 3.441412 40 C py - 456 -3.441412 45 C py 470 -3.441412 46 C py - 425 -2.818643 42 C px 439 2.818643 43 C px - 366 2.308168 37 N s 380 -2.308168 38 N s - 482 -2.308168 47 N s 496 2.308168 48 N s - - Vector 388 Occ=0.000000D+00 E= 7.691870D-01 Symmetry=b3u - MO Center= 2.7D-10, -3.1D-09, 3.3D-12, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 0.681184 28 N s 598 -0.681184 57 N s - 307 0.632865 31 C px 321 0.632865 32 C px - 543 0.632865 53 C px 557 0.632865 54 C px - 306 -0.543284 31 C s 320 -0.543284 32 C s - 542 0.543284 53 C s 556 0.543284 54 C s - - Vector 389 Occ=0.000000D+00 E= 7.731518D-01 Symmetry=b2g - MO Center= -5.1D-11, 3.1D-10, -3.6D-14, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.506601 16 C pz 161 0.506601 17 C pz - 707 -0.506601 68 C pz 721 -0.506601 69 C pz - 119 -0.371746 14 C pz 133 -0.371746 15 C pz - 735 0.371746 70 C pz 749 0.371746 71 C pz - 45 0.361800 7 C pz 59 0.361800 8 C pz - - Vector 390 Occ=0.000000D+00 E= 7.734588D-01 Symmetry=b1u - MO Center= -2.3D-10, 2.0D-11, 2.0D-13, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 427 0.497707 42 C pz 441 0.497707 43 C pz - 119 0.466678 14 C pz 133 0.466678 15 C pz - 735 0.466678 70 C pz 749 0.466678 71 C pz - 147 -0.399517 16 C pz 161 -0.399517 17 C pz - 707 -0.399517 68 C pz 721 -0.399517 69 C pz - - Vector 391 Occ=0.000000D+00 E= 7.737369D-01 Symmetry=b2u - MO Center= -3.7D-08, 7.9D-10, 2.7D-11, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 1.514873 37 N s 380 -1.514873 38 N s - 482 1.514873 47 N s 496 -1.514873 48 N s - 339 -1.322449 35 C px 353 1.322449 36 C px - 511 1.322449 49 C px 525 -1.322449 50 C px - 395 1.312684 39 C px 409 -1.312684 40 C px - - Vector 392 Occ=0.000000D+00 E= 7.746689D-01 Symmetry=ag - MO Center= -2.0D-12, -1.6D-10, 9.0D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -0.939348 11 N s 764 -0.939348 74 N s - 42 0.896831 7 C s 56 0.896831 8 C s - 806 0.896831 77 C s 820 0.896831 78 C s - 72 -0.645150 9 C py 86 0.645150 10 C py - 780 -0.645150 75 C py 794 0.645150 76 C py - - Vector 393 Occ=0.000000D+00 E= 7.747189D-01 Symmetry=b3u - MO Center= -1.5D-11, -4.1D-10, 9.5D-13, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -0.965795 11 N s 764 0.965795 74 N s - 42 0.912475 7 C s 56 0.912475 8 C s - 806 -0.912475 77 C s 820 -0.912475 78 C s - 72 -0.658540 9 C py 86 0.658540 10 C py - 780 0.658540 75 C py 794 -0.658540 76 C py - - Vector 394 Occ=0.000000D+00 E= 7.760837D-01 Symmetry=ag - MO Center= -3.0D-10, -1.7D-09, -3.1D-12, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 307 0.592203 31 C px 321 0.592203 32 C px - 543 -0.592203 53 C px 557 -0.592203 54 C px - 264 0.510399 28 N s 598 0.510399 57 N s - 338 -0.500342 35 C s 352 -0.500342 36 C s - 510 -0.500342 49 C s 524 -0.500342 50 C s - - Vector 395 Occ=0.000000D+00 E= 7.872092D-01 Symmetry=b1u - MO Center= 3.4D-08, -1.8D-10, -2.7D-12, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.432556 9 C pz 87 0.432556 10 C pz - 781 0.432556 75 C pz 795 0.432556 76 C pz - 207 0.428203 22 C pz 221 0.428203 23 C pz - 647 0.428203 62 C pz 661 0.428203 63 C pz - 147 -0.374249 16 C pz 161 -0.374249 17 C pz - - Vector 396 Occ=0.000000D+00 E= 7.956384D-01 Symmetry=b2g - MO Center= -3.2D-08, -4.7D-10, -3.3D-12, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.448239 9 C pz 87 0.448239 10 C pz - 781 -0.448239 75 C pz 795 -0.448239 76 C pz - 119 -0.389655 14 C pz 133 -0.389655 15 C pz - 735 0.389655 70 C pz 749 0.389655 71 C pz - 281 -0.333258 29 C pz 295 -0.333258 30 C pz - - Vector 397 Occ=0.000000D+00 E= 7.965784D-01 Symmetry=b3g - MO Center= -3.2D-09, 2.7D-11, -3.6D-11, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.431608 3 C pz 27 -0.431608 4 C pz - 841 0.431608 81 C pz 855 -0.431608 82 C pz - 281 -0.401882 29 C pz 295 0.401882 30 C pz - 573 -0.401882 55 C pz 587 0.401882 56 C pz - 341 0.394868 35 C pz 355 -0.394868 36 C pz - - Vector 398 Occ=0.000000D+00 E= 8.092169D-01 Symmetry=au - MO Center= 4.8D-09, -2.5D-10, -6.4D-12, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.417843 9 C pz 87 -0.417843 10 C pz - 781 -0.417843 75 C pz 795 0.417843 76 C pz - 397 0.365579 39 C pz 411 -0.365579 40 C pz - 457 -0.365579 45 C pz 471 0.365579 46 C pz - 281 0.343017 29 C pz 295 -0.343017 30 C pz - - Vector 399 Occ=0.000000D+00 E= 8.251930D-01 Symmetry=b3g - MO Center= 7.0D-08, -8.0D-10, -3.2D-13, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 309 0.550724 31 C pz 323 -0.550724 32 C pz - 545 0.550724 53 C pz 559 -0.550724 54 C pz - 45 0.544506 7 C pz 59 -0.544506 8 C pz - 809 0.544506 77 C pz 823 -0.544506 78 C pz - 341 -0.342260 35 C pz 355 0.342260 36 C pz - - Vector 400 Occ=0.000000D+00 E= 8.276015D-01 Symmetry=b2g - MO Center= 2.4D-12, 3.5D-10, 9.2D-14, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 235 0.756222 24 C pz 249 0.756222 25 C pz - 619 -0.756222 60 C pz 633 -0.756222 61 C pz - 101 -0.412050 11 N pz 767 0.412050 74 N pz - 179 -0.365999 20 N pz 193 -0.365999 21 N pz - 675 0.365999 64 N pz 689 0.365999 65 N pz - - Vector 401 Occ=0.000000D+00 E= 8.298626D-01 Symmetry=b1u - MO Center= 6.1D-11, 5.4D-10, 7.1D-13, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 235 0.764631 24 C pz 249 0.764631 25 C pz - 619 0.764631 60 C pz 633 0.764631 61 C pz - 101 -0.460052 11 N pz 767 -0.460052 74 N pz - 179 -0.444688 20 N pz 193 -0.444688 21 N pz - 675 -0.444688 64 N pz 689 -0.444688 65 N pz - - Vector 402 Occ=0.000000D+00 E= 8.302258D-01 Symmetry=au - MO Center= -7.4D-08, 1.9D-10, 3.7D-12, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.526236 7 C pz 59 0.526236 8 C pz - 809 0.526236 77 C pz 823 -0.526236 78 C pz - 119 0.510578 14 C pz 133 -0.510578 15 C pz - 735 -0.510578 70 C pz 749 0.510578 71 C pz - 13 0.481040 3 C pz 27 -0.481040 4 C pz - - Vector 403 Occ=0.000000D+00 E= 8.398827D-01 Symmetry=b1u - MO Center= 2.7D-08, -5.3D-10, 5.7D-12, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.683731 14 C pz 133 0.683731 15 C pz - 735 0.683731 70 C pz 749 0.683731 71 C pz - 179 -0.391417 20 N pz 193 -0.391417 21 N pz - 675 -0.391417 64 N pz 689 -0.391417 65 N pz - 267 -0.350477 28 N pz 601 -0.350477 57 N pz - - Vector 404 Occ=0.000000D+00 E= 8.503873D-01 Symmetry=b2g - MO Center= -2.8D-08, 3.3D-11, -1.4D-12, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.640174 14 C pz 133 0.640174 15 C pz - 735 -0.640174 70 C pz 749 -0.640174 71 C pz - 309 0.526092 31 C pz 323 0.526092 32 C pz - 545 -0.526092 53 C pz 559 -0.526092 54 C pz - 179 -0.486361 20 N pz 193 -0.486361 21 N pz - - Vector 405 Occ=0.000000D+00 E= 8.605327D-01 Symmetry=b2u - MO Center= 6.1D-08, -4.6D-09, -7.9D-11, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 2.050534 35 C px 353 -2.050534 36 C px - 511 -2.050534 49 C px 525 2.050534 50 C px - 307 1.564680 31 C px 321 -1.564680 32 C px - 543 -1.564680 53 C px 557 1.564680 54 C px - 426 -1.418702 42 C py 440 -1.418702 43 C py - - Vector 406 Occ=0.000000D+00 E= 8.619583D-01 Symmetry=b3g - MO Center= 1.1D-08, 6.8D-10, 1.0D-10, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.564536 14 C pz 133 -0.564536 15 C pz - 735 0.564536 70 C pz 749 -0.564536 71 C pz - 397 -0.556480 39 C pz 411 0.556480 40 C pz - 427 0.558501 42 C pz 441 -0.558501 43 C pz - 457 -0.556480 45 C pz 471 0.556480 46 C pz - - Vector 407 Occ=0.000000D+00 E= 8.636239D-01 Symmetry=b1g - MO Center= -7.0D-08, -4.5D-09, 3.3D-12, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 2.153698 39 C py 410 2.153698 40 C py - 456 -2.153698 45 C py 470 -2.153698 46 C py - 425 -1.479940 42 C px 439 1.479940 43 C px - 280 0.927302 29 C py 294 0.927302 30 C py - 572 -0.927302 55 C py 586 -0.927302 56 C py - - Vector 408 Occ=0.000000D+00 E= 8.690117D-01 Symmetry=au - MO Center= -2.8D-09, 3.2D-10, -5.3D-12, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.566423 7 C pz 59 -0.566423 8 C pz - 809 -0.566423 77 C pz 823 0.566423 78 C pz - 73 -0.551027 9 C pz 87 0.551027 10 C pz - 781 0.551027 75 C pz 795 -0.551027 76 C pz - 309 -0.548031 31 C pz 323 0.548031 32 C pz - - Vector 409 Occ=0.000000D+00 E= 8.693127D-01 Symmetry=b3g - MO Center= 2.7D-10, 3.1D-10, 9.0D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.611522 7 C pz 59 -0.611522 8 C pz - 809 0.611522 77 C pz 823 -0.611522 78 C pz - 309 -0.594600 31 C pz 323 0.594600 32 C pz - 545 -0.594600 53 C pz 559 0.594600 54 C pz - 73 -0.487690 9 C pz 87 0.487690 10 C pz - - Vector 410 Occ=0.000000D+00 E= 8.698158D-01 Symmetry=b3u - MO Center= 1.5D-10, 4.6D-09, 1.3D-12, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 232 -0.974923 24 C s 246 -0.974923 25 C s - 616 0.974923 60 C s 630 0.974923 61 C s - 116 0.895844 14 C s 130 0.895844 15 C s - 732 -0.895844 70 C s 746 -0.895844 71 C s - 234 -0.826859 24 C py 248 0.826859 25 C py - - Vector 411 Occ=0.000000D+00 E= 8.702128D-01 Symmetry=ag - MO Center= 4.3D-12, 4.3D-09, 5.2D-13, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 232 -0.985368 24 C s 246 -0.985368 25 C s - 616 -0.985368 60 C s 630 -0.985368 61 C s - 116 0.910220 14 C s 130 0.910220 15 C s - 732 0.910220 70 C s 746 0.910220 71 C s - 234 -0.838356 24 C py 248 0.838356 25 C py - - Vector 412 Occ=0.000000D+00 E= 8.752520D-01 Symmetry=b3u - MO Center= -5.2D-11, 6.3D-11, -1.1D-12, r^2= 9.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 117 -1.071063 14 C px 131 -1.071063 15 C px - 733 -1.071063 70 C px 747 -1.071063 71 C px - 98 -1.045374 11 N s 764 1.045374 74 N s - 44 0.989597 7 C py 58 -0.989597 8 C py - 808 -0.989597 77 C py 822 0.989597 78 C py - - Vector 413 Occ=0.000000D+00 E= 8.753574D-01 Symmetry=ag - MO Center= 6.1D-11, 2.5D-10, -4.2D-12, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 117 -1.077479 14 C px 131 -1.077479 15 C px - 733 1.077479 70 C px 747 1.077479 71 C px - 98 -1.025964 11 N s 764 -1.025964 74 N s - 44 0.985716 7 C py 58 -0.985716 8 C py - 808 0.985716 77 C py 822 -0.985716 78 C py - - Vector 414 Occ=0.000000D+00 E= 8.858923D-01 Symmetry=b1g - MO Center= 7.1D-09, 7.5D-11, -1.9D-12, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 2.003239 35 C px 353 -2.003239 36 C px - 511 2.003239 49 C px 525 -2.003239 50 C px - 279 -1.697950 29 C px 293 1.697950 30 C px - 571 -1.697950 55 C px 585 1.697950 56 C px - 307 1.504930 31 C px 321 -1.504930 32 C px - - Vector 415 Occ=0.000000D+00 E= 8.863146D-01 Symmetry=au - MO Center= -5.8D-09, -3.1D-11, 2.6D-11, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 235 0.617847 24 C pz 249 -0.617847 25 C pz - 619 -0.617847 60 C pz 633 0.617847 61 C pz - 341 0.614008 35 C pz 355 -0.614008 36 C pz - 513 -0.614008 49 C pz 527 0.614008 50 C pz - 119 -0.359729 14 C pz 133 0.359729 15 C pz - - Vector 416 Occ=0.000000D+00 E= 8.879304D-01 Symmetry=b2u - MO Center= -1.2D-09, 7.5D-11, 2.4D-13, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 1.421330 24 C px 247 -1.421330 25 C px - 617 -1.421330 60 C px 631 1.421330 61 C px - 306 -1.033634 31 C s 320 1.033634 32 C s - 542 -1.033634 53 C s 556 1.033634 54 C s - 339 -1.027848 35 C px 353 1.027848 36 C px - - Vector 417 Occ=0.000000D+00 E= 8.974970D-01 Symmetry=b3u - MO Center= 1.3D-10, -4.2D-11, -9.0D-13, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 0.724890 39 C s 408 0.724890 40 C s - 454 -0.724890 45 C s 468 -0.724890 46 C s - 205 0.589976 22 C px 219 0.589976 23 C px - 645 0.589976 62 C px 659 0.589976 63 C px - 116 0.577202 14 C s 130 0.577202 15 C s - - Vector 418 Occ=0.000000D+00 E= 8.975931D-01 Symmetry=ag - MO Center= -1.4D-10, -3.7D-10, -2.2D-13, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 280 -0.631915 29 C py 294 0.631915 30 C py - 572 -0.631915 55 C py 586 0.631915 56 C py - 205 0.610342 22 C px 219 0.610342 23 C px - 645 -0.610342 62 C px 659 -0.610342 63 C px - 339 -0.555418 35 C px 353 -0.555418 36 C px - - Vector 419 Occ=0.000000D+00 E= 9.059886D-01 Symmetry=ag - MO Center= -7.1D-11, 1.3D-10, -3.8D-12, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.177557 7 C py 58 -1.177557 8 C py - 808 1.177557 77 C py 822 -1.177557 78 C py - 11 -1.069662 3 C px 25 -1.069662 4 C px - 839 1.069662 81 C px 853 1.069662 82 C px - 70 1.031456 9 C s 84 1.031456 10 C s - - Vector 420 Occ=0.000000D+00 E= 9.063796D-01 Symmetry=b3u - MO Center= -2.4D-11, 1.2D-10, -2.9D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.175182 7 C py 58 -1.175182 8 C py - 808 -1.175182 77 C py 822 1.175182 78 C py - 11 -1.058968 3 C px 25 -1.058968 4 C px - 839 -1.058968 81 C px 853 -1.058968 82 C px - 70 1.023627 9 C s 84 1.023627 10 C s - - Vector 421 Occ=0.000000D+00 E= 9.089483D-01 Symmetry=b1g - MO Center= 1.5D-07, -4.4D-09, 4.2D-11, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 -1.840889 42 C px 439 1.840889 43 C px - 396 1.775588 39 C py 410 1.775588 40 C py - 456 -1.775588 45 C py 470 -1.775588 46 C py - 339 -1.166077 35 C px 353 1.166077 36 C px - 511 -1.166077 49 C px 525 1.166077 50 C px - - Vector 422 Occ=0.000000D+00 E= 9.109281D-01 Symmetry=b1u - MO Center= 2.5D-08, -3.1D-10, 3.6D-12, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 369 0.510014 37 N pz 383 0.510014 38 N pz - 485 0.510014 47 N pz 499 0.510014 48 N pz - 341 -0.403126 35 C pz 355 -0.403126 36 C pz - 513 -0.403126 49 C pz 527 -0.403126 50 C pz - 101 -0.399661 11 N pz 767 -0.399661 74 N pz - - Vector 423 Occ=0.000000D+00 E= 9.123767D-01 Symmetry=b2u - MO Center= -6.4D-08, 2.0D-10, -3.1D-12, r^2= 9.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 145 1.211731 16 C px 159 -1.211731 17 C px - 705 -1.211731 68 C px 719 1.211731 69 C px - 72 1.059813 9 C py 86 1.059813 10 C py - 205 1.058206 22 C px 219 -1.058206 23 C px - 645 -1.058206 62 C px 659 1.058206 63 C px - - Vector 424 Occ=0.000000D+00 E= 9.131813D-01 Symmetry=b2g - MO Center= -2.1D-08, -1.6D-10, 3.0D-12, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 369 0.722609 37 N pz 383 0.722609 38 N pz - 485 -0.722609 47 N pz 499 -0.722609 48 N pz - 365 -0.435380 37 N pz 379 -0.435380 38 N pz - 481 0.435380 47 N pz 495 0.435380 48 N pz - 341 -0.313510 35 C pz 355 -0.313510 36 C pz - - Vector 425 Occ=0.000000D+00 E= 9.144155D-01 Symmetry=b1g - MO Center= -2.7D-11, -1.9D-11, -7.0D-12, r^2= 9.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 145 1.215433 16 C px 159 -1.215433 17 C px - 705 1.215433 68 C px 719 -1.215433 69 C px - 72 1.057519 9 C py 86 1.057519 10 C py - 780 -1.057519 75 C py 794 -1.057519 76 C py - 205 0.897478 22 C px 219 -0.897478 23 C px - - Vector 426 Occ=0.000000D+00 E= 9.171871D-01 Symmetry=b3g - MO Center= -1.5D-09, 7.9D-11, -1.3D-12, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 179 0.674644 20 N pz 193 -0.674644 21 N pz - 675 0.674644 64 N pz 689 -0.674644 65 N pz - 235 -0.566830 24 C pz 249 0.566830 25 C pz - 619 -0.566830 60 C pz 633 0.566830 61 C pz - 397 0.498318 39 C pz 411 -0.498318 40 C pz - - Vector 427 Occ=0.000000D+00 E= 9.193117D-01 Symmetry=b2u - MO Center= -7.2D-09, -7.1D-10, 1.6D-11, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 426 3.208205 42 C py 440 3.208205 43 C py - 395 -2.342553 39 C px 409 2.342553 40 C px - 455 2.342553 45 C px 469 -2.342553 46 C px - 394 -2.156652 39 C s 408 2.156652 40 C s - 454 -2.156652 45 C s 468 2.156652 46 C s - - Vector 428 Occ=0.000000D+00 E= 9.207401D-01 Symmetry=au - MO Center= 1.0D-08, -1.0D-10, -9.3D-11, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 179 0.717751 20 N pz 193 -0.717751 21 N pz - 675 -0.717751 64 N pz 689 0.717751 65 N pz - 119 -0.518870 14 C pz 133 0.518870 15 C pz - 735 0.518870 70 C pz 749 -0.518870 71 C pz - 309 -0.443624 31 C pz 323 0.443624 32 C pz - - Vector 429 Occ=0.000000D+00 E= 9.216057D-01 Symmetry=b2u - MO Center= -3.8D-09, 2.1D-11, 1.4D-13, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 426 2.107758 42 C py 440 2.107758 43 C py - 395 -1.443420 39 C px 409 1.443420 40 C px - 455 1.443420 45 C px 469 -1.443420 46 C px - 394 -1.361452 39 C s 408 1.361452 40 C s - 454 -1.361452 45 C s 468 1.361452 46 C s - - Vector 430 Occ=0.000000D+00 E= 9.219806D-01 Symmetry=b3u - MO Center= 1.1D-10, 1.1D-09, -1.1D-11, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 145 1.378311 16 C px 159 1.378311 17 C px - 705 1.378311 68 C px 719 1.378311 69 C px - 205 1.258235 22 C px 219 1.258235 23 C px - 645 1.258235 62 C px 659 1.258235 63 C px - 204 -1.028572 22 C s 218 -1.028572 23 C s - - Vector 431 Occ=0.000000D+00 E= 9.223501D-01 Symmetry=ag - MO Center= 2.5D-11, -2.8D-09, 2.4D-13, r^2= 9.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 145 1.371177 16 C px 159 1.371177 17 C px - 705 -1.371177 68 C px 719 -1.371177 69 C px - 205 1.234656 22 C px 219 1.234656 23 C px - 645 -1.234656 62 C px 659 -1.234656 63 C px - 204 -1.065851 22 C s 218 -1.065851 23 C s - - Vector 432 Occ=0.000000D+00 E= 9.240070D-01 Symmetry=b1g - MO Center= -7.6D-08, -3.3D-11, 5.3D-11, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 1.485726 16 C s 158 -1.485726 17 C s - 704 -1.485726 68 C s 718 1.485726 69 C s - 71 -1.260748 9 C px 85 1.260748 10 C px - 779 -1.260748 75 C px 793 1.260748 76 C px - 42 1.086197 7 C s 56 -1.086197 8 C s - - Vector 433 Occ=0.000000D+00 E= 9.321110D-01 Symmetry=b3g - MO Center= -1.2D-08, 2.4D-10, -3.0D-11, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 397 1.214536 39 C pz 411 -1.214536 40 C pz - 457 1.214536 45 C pz 471 -1.214536 46 C pz - 427 -0.952910 42 C pz 441 0.952910 43 C pz - 341 -0.487074 35 C pz 355 0.487074 36 C pz - 513 -0.487074 49 C pz 527 0.487074 50 C pz - - Vector 434 Occ=0.000000D+00 E= 9.373520D-01 Symmetry=b2u - MO Center= 3.6D-09, -1.0D-10, -2.2D-12, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 1.516505 31 C s 320 -1.516505 32 C s - 542 1.516505 53 C s 556 -1.516505 54 C s - 339 1.287050 35 C px 353 -1.287050 36 C px - 511 -1.287050 49 C px 525 1.287050 50 C px - 10 -1.200652 3 C s 24 1.200652 4 C s - - Vector 435 Occ=0.000000D+00 E= 9.386223D-01 Symmetry=b1g - MO Center= -2.5D-11, -1.2D-11, 4.6D-12, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.873116 3 C s 24 -1.873116 4 C s - 838 -1.873116 81 C s 852 1.873116 82 C s - 12 1.680696 3 C py 26 1.680696 4 C py - 840 -1.680696 81 C py 854 -1.680696 82 C py - 11 1.382572 3 C px 25 -1.382572 4 C px - - Vector 436 Occ=0.000000D+00 E= 9.391393D-01 Symmetry=b2u - MO Center= 2.2D-09, 4.7D-11, 1.2D-13, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.413074 3 C s 24 -1.413074 4 C s - 838 1.413074 81 C s 852 -1.413074 82 C s - 11 1.347455 3 C px 25 -1.347455 4 C px - 839 -1.347455 81 C px 853 1.347455 82 C px - 12 1.267298 3 C py 26 1.267298 4 C py - - Vector 437 Occ=0.000000D+00 E= 9.392070D-01 Symmetry=ag - MO Center= -9.3D-11, 3.8D-09, -1.7D-12, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 426 2.763158 42 C py 440 -2.763158 43 C py - 418 1.965301 41 H s 448 1.965301 44 H s - 395 -1.129511 39 C px 409 -1.129511 40 C px - 455 1.129511 45 C px 469 1.129511 46 C px - 422 -0.676849 42 C py 436 0.676849 43 C py - - Vector 438 Occ=0.000000D+00 E= 9.411164D-01 Symmetry=b3u - MO Center= 6.8D-12, 3.4D-10, -1.2D-12, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 -1.576612 16 C s 158 -1.576612 17 C s - 704 1.576612 68 C s 718 1.576612 69 C s - 71 1.471828 9 C px 85 1.471828 10 C px - 779 1.471828 75 C px 793 1.471828 76 C px - 118 -1.376231 14 C py 132 1.376231 15 C py - - Vector 439 Occ=0.000000D+00 E= 9.414219D-01 Symmetry=ag - MO Center= -4.4D-12, -7.7D-11, 2.7D-12, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 -1.512680 16 C s 158 -1.512680 17 C s - 704 -1.512680 68 C s 718 -1.512680 69 C s - 71 1.421433 9 C px 85 1.421433 10 C px - 779 -1.421433 75 C px 793 -1.421433 76 C px - 146 -1.356053 16 C py 160 1.356053 17 C py - - Vector 440 Occ=0.000000D+00 E= 9.528084D-01 Symmetry=b2g - MO Center= -2.8D-09, 2.2D-12, 1.2D-13, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 267 0.837219 28 N pz 601 -0.837219 57 N pz - 101 -0.718655 11 N pz 767 0.718655 74 N pz - 309 -0.565168 31 C pz 323 -0.565168 32 C pz - 545 0.565168 53 C pz 559 0.565168 54 C pz - 263 -0.443455 28 N pz 597 0.443455 57 N pz - - Vector 441 Occ=0.000000D+00 E= 9.552861D-01 Symmetry=b2u - MO Center= 3.7D-10, 1.5D-11, -2.6D-13, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 -1.540534 9 C s 84 1.540534 10 C s - 778 -1.540534 75 C s 792 1.540534 76 C s - 11 1.424380 3 C px 25 -1.424380 4 C px - 839 -1.424380 81 C px 853 1.424380 82 C px - 278 1.396814 29 C s 292 -1.396814 30 C s - - Vector 442 Occ=0.000000D+00 E= 9.558708D-01 Symmetry=b3u - MO Center= 5.7D-11, 2.4D-09, 8.9D-12, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 -1.613922 39 C s 408 -1.613922 40 C s - 454 1.613922 45 C s 468 1.613922 46 C s - 279 1.541661 29 C px 293 1.541661 30 C px - 571 1.541661 55 C px 585 1.541661 56 C px - 425 -1.161335 42 C px 439 -1.161335 43 C px - - Vector 443 Occ=0.000000D+00 E= 9.563349D-01 Symmetry=b1g - MO Center= -8.6D-11, -1.8D-11, -5.1D-12, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 -1.366960 9 C s 84 1.366960 10 C s - 206 -1.360993 22 C py 220 -1.360993 23 C py - 646 1.360993 62 C py 660 1.360993 63 C py - 778 1.366960 75 C s 792 -1.366960 76 C s - 278 1.349021 29 C s 292 -1.349021 30 C s - - Vector 444 Occ=0.000000D+00 E= 9.593912D-01 Symmetry=b1g - MO Center= 5.3D-10, 1.7D-11, 3.1D-11, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 1.891663 39 C py 410 1.891663 40 C py - 456 -1.891663 45 C py 470 -1.891663 46 C py - 11 1.302413 3 C px 25 -1.302413 4 C px - 839 1.302413 81 C px 853 -1.302413 82 C px - 306 1.119544 31 C s 320 -1.119544 32 C s - - Vector 445 Occ=0.000000D+00 E= 9.621563D-01 Symmetry=b2u - MO Center= 3.8D-09, -6.8D-08, -4.0D-12, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 232 1.528696 24 C s 246 -1.528696 25 C s - 616 1.528696 60 C s 630 -1.528696 61 C s - 279 1.277638 29 C px 293 -1.277638 30 C px - 571 -1.277638 55 C px 585 1.277638 56 C px - 11 1.142477 3 C px 25 -1.142477 4 C px - - Vector 446 Occ=0.000000D+00 E= 9.637446D-01 Symmetry=b1u - MO Center= -9.0D-11, -2.0D-12, 2.3D-14, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 101 0.745217 11 N pz 767 0.745217 74 N pz - 267 -0.675170 28 N pz 601 -0.675170 57 N pz - 309 0.613105 31 C pz 323 0.613105 32 C pz - 545 0.613105 53 C pz 559 0.613105 54 C pz - 97 -0.428033 11 N pz 763 -0.428033 74 N pz - - Vector 447 Occ=0.000000D+00 E= 9.637664D-01 Symmetry=ag - MO Center= -7.5D-12, 6.8D-08, 5.7D-13, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 279 1.509208 29 C px 293 1.509208 30 C px - 571 -1.509208 55 C px 585 -1.509208 56 C px - 264 -1.217061 28 N s 598 -1.217061 57 N s - 330 -0.963924 33 H s 332 -0.963924 34 H s - 534 -0.963924 51 H s 536 -0.963924 52 H s - - Vector 448 Occ=0.000000D+00 E= 9.716277D-01 Symmetry=b1u - MO Center= -8.3D-10, 1.3D-11, -8.0D-13, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 267 0.740290 28 N pz 601 0.740290 57 N pz - 101 0.544752 11 N pz 767 0.544752 74 N pz - 309 -0.461949 31 C pz 323 -0.461949 32 C pz - 545 -0.461949 53 C pz 559 -0.461949 54 C pz - 179 -0.445267 20 N pz 193 -0.445267 21 N pz - - Vector 449 Occ=0.000000D+00 E= 9.735567D-01 Symmetry=b2g - MO Center= -1.7D-11, 1.7D-10, 2.3D-13, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 101 0.656432 11 N pz 767 -0.656432 74 N pz - 267 0.562101 28 N pz 601 -0.562101 57 N pz - 179 -0.472209 20 N pz 193 -0.472209 21 N pz - 675 0.472209 64 N pz 689 0.472209 65 N pz - 97 -0.400739 11 N pz 763 0.400739 74 N pz - - Vector 450 Occ=0.000000D+00 E= 9.872878D-01 Symmetry=b3u - MO Center= 2.0D-07, 1.4D-10, 7.7D-13, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 0.922335 28 N s 598 -0.922335 57 N s - 206 0.902539 22 C py 220 -0.902539 23 C py - 646 -0.902540 62 C py 660 0.902540 63 C py - 234 0.886164 24 C py 248 -0.886164 25 C py - 308 -0.883009 31 C py 322 0.883009 32 C py - - Vector 451 Occ=0.000000D+00 E= 9.884382D-01 Symmetry=ag - MO Center= -2.0D-07, 3.7D-10, -7.0D-12, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 234 0.940803 24 C py 248 -0.940803 25 C py - 618 0.940803 60 C py 632 -0.940803 61 C py - 278 -0.849044 29 C s 292 -0.849044 30 C s - 570 -0.849044 55 C s 584 -0.849044 56 C s - 206 0.833569 22 C py 220 -0.833569 23 C py - - Vector 452 Occ=0.000000D+00 E= 9.899908D-01 Symmetry=b1g - MO Center= -6.1D-09, -2.3D-09, -9.4D-12, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 3.029343 39 C py 410 3.029343 40 C py - 456 -3.029343 45 C py 470 -3.029343 46 C py - 425 -2.072290 42 C px 439 2.072290 43 C px - 367 1.951891 37 N px 381 -1.951891 38 N px - 483 1.951891 47 N px 497 -1.951891 48 N px - - Vector 453 Occ=0.000000D+00 E= 9.954903D-01 Symmetry=b2u - MO Center= -5.8D-10, 2.5D-11, -2.8D-12, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.337325 3 C px 25 -1.337325 4 C px - 839 -1.337325 81 C px 853 1.337325 82 C px - 42 -1.293441 7 C s 56 1.293441 8 C s - 806 -1.293441 77 C s 820 1.293441 78 C s - 12 -1.168967 3 C py 26 -1.168967 4 C py - - Vector 454 Occ=0.000000D+00 E= 9.955443D-01 Symmetry=b3g - MO Center= -2.1D-10, 1.5D-10, -6.4D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 369 -0.968973 37 N pz 383 0.968973 38 N pz - 485 -0.968973 47 N pz 499 0.968973 48 N pz - 341 0.925697 35 C pz 355 -0.925697 36 C pz - 513 0.925697 49 C pz 527 -0.925697 50 C pz - 397 0.829083 39 C pz 411 -0.829083 40 C pz - - Vector 455 Occ=0.000000D+00 E= 9.956310D-01 Symmetry=b3u - MO Center= -1.2D-11, -3.5D-10, -1.7D-12, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 1.887768 39 C s 408 1.887768 40 C s - 454 -1.887768 45 C s 468 -1.887768 46 C s - 425 1.382125 42 C px 439 1.382125 43 C px - 338 -0.946719 35 C s 352 -0.946719 36 C s - 510 0.946719 49 C s 524 0.946719 50 C s - - Vector 456 Occ=0.000000D+00 E= 1.001675D+00 Symmetry=b1g - MO Center= 1.4D-10, -3.0D-10, 5.7D-13, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.659323 7 C s 56 -1.659323 8 C s - 806 -1.659323 77 C s 820 1.659323 78 C s - 11 -1.445279 3 C px 25 1.445279 4 C px - 839 -1.445279 81 C px 853 1.445279 82 C px - 12 1.274250 3 C py 26 1.274250 4 C py - - Vector 457 Occ=0.000000D+00 E= 1.004122D+00 Symmetry=ag - MO Center= -8.7D-09, 4.3D-10, 1.7D-12, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 146 1.292468 16 C py 160 -1.292468 17 C py - 706 1.292468 68 C py 720 -1.292468 69 C py - 234 -1.184036 24 C py 248 1.184036 25 C py - 618 -1.184036 60 C py 632 1.184036 61 C py - 206 -1.138816 22 C py 220 1.138816 23 C py - - Vector 458 Occ=0.000000D+00 E= 1.009035D+00 Symmetry=b2u - MO Center= 2.7D-09, -1.3D-08, 3.2D-12, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.622560 42 C s 438 -1.622560 43 C s - 42 1.181414 7 C s 56 -1.181414 8 C s - 806 1.181414 77 C s 820 -1.181414 78 C s - 395 -1.155067 39 C px 409 1.155067 40 C px - 455 1.155067 45 C px 469 -1.155067 46 C px - - Vector 459 Occ=0.000000D+00 E= 1.012285D+00 Symmetry=b3u - MO Center= 7.8D-09, 2.2D-11, 9.0D-13, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 1.471356 39 C s 408 1.471356 40 C s - 454 -1.471356 45 C s 468 -1.471356 46 C s - 205 1.243817 22 C px 219 1.243817 23 C px - 645 1.243817 62 C px 659 1.243817 63 C px - 234 1.148790 24 C py 248 -1.148790 25 C py - - Vector 460 Occ=0.000000D+00 E= 1.022055D+00 Symmetry=ag - MO Center= 8.4D-09, 1.2D-09, 2.6D-12, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 1.183468 35 C s 352 1.183468 36 C s - 510 1.183468 49 C s 524 1.183468 50 C s - 145 -0.941167 16 C px 159 -0.941167 17 C px - 705 0.941167 68 C px 719 0.941167 69 C px - 205 -0.796724 22 C px 219 -0.796724 23 C px - - Vector 461 Occ=0.000000D+00 E= 1.031805D+00 Symmetry=b1g - MO Center= -2.0D-09, 2.7D-09, -3.1D-11, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.742817 9 C py 86 0.742817 10 C py - 780 -0.742817 75 C py 794 -0.742817 76 C py - 204 0.713603 22 C s 218 -0.713603 23 C s - 308 0.713702 31 C py 322 0.713702 32 C py - 544 -0.713702 53 C py 558 -0.713702 54 C py - - Vector 462 Occ=0.000000D+00 E= 1.033593D+00 Symmetry=b3u - MO Center= -7.1D-09, -1.4D-09, 2.9D-12, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 2.385103 39 C s 408 2.385103 40 C s - 454 -2.385103 45 C s 468 -2.385103 46 C s - 425 2.270118 42 C px 439 2.270118 43 C px - 396 -1.488543 39 C py 410 1.488543 40 C py - 456 1.488543 45 C py 470 -1.488543 46 C py - - Vector 463 Occ=0.000000D+00 E= 1.036684D+00 Symmetry=au - MO Center= 3.7D-11, 1.1D-10, -2.7D-12, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 369 -0.980580 37 N pz 383 0.980580 38 N pz - 485 0.980580 47 N pz 499 -0.980580 48 N pz - 341 0.892073 35 C pz 355 -0.892073 36 C pz - 513 -0.892073 49 C pz 527 0.892073 50 C pz - 397 0.837384 39 C pz 411 -0.837384 40 C pz - - Vector 464 Occ=0.000000D+00 E= 1.036999D+00 Symmetry=b2u - MO Center= -2.7D-11, 2.9D-10, 2.1D-12, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.392099 42 C s 438 -1.392099 43 C s - 395 -0.987703 39 C px 409 0.987703 40 C px - 455 0.987703 45 C px 469 -0.987703 46 C px - 204 0.931161 22 C s 218 -0.931161 23 C s - 644 0.931161 62 C s 658 -0.931161 63 C s - - Vector 465 Occ=0.000000D+00 E= 1.038589D+00 Symmetry=b3u - MO Center= -1.4D-09, 4.1D-11, -1.0D-12, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.828562 3 C s 24 0.828562 4 C s - 838 -0.828562 81 C s 852 -0.828562 82 C s - 117 0.783017 14 C px 131 0.783017 15 C px - 733 0.783017 70 C px 747 0.783017 71 C px - 71 0.747025 9 C px 85 0.747025 10 C px - - Vector 466 Occ=0.000000D+00 E= 1.038982D+00 Symmetry=ag - MO Center= -2.5D-09, 1.8D-11, 2.8D-12, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 -0.823488 22 C s 218 -0.823488 23 C s - 644 -0.823488 62 C s 658 -0.823488 63 C s - 10 0.788465 3 C s 24 0.788465 4 C s - 838 0.788465 81 C s 852 0.788465 82 C s - 71 0.710049 9 C px 85 0.710049 10 C px - - Vector 467 Occ=0.000000D+00 E= 1.041091D+00 Symmetry=b2u - MO Center= 2.1D-11, 9.4D-09, -6.1D-13, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 1.669435 14 C py 132 1.669435 15 C py - 734 1.669435 70 C py 748 1.669435 71 C py - 177 1.343072 20 N px 191 -1.343072 21 N px - 673 -1.343072 64 N px 687 1.343072 65 N px - 234 -1.322369 24 C py 248 -1.322369 25 C py - - Vector 468 Occ=0.000000D+00 E= 1.041641D+00 Symmetry=b1g - MO Center= 3.0D-12, 1.5D-09, -2.5D-13, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 1.670739 14 C py 132 1.670739 15 C py - 734 -1.670739 70 C py 748 -1.670739 71 C py - 177 1.357138 20 N px 191 -1.357138 21 N px - 234 -1.352045 24 C py 248 -1.352045 25 C py - 618 1.352045 60 C py 632 1.352045 61 C py - - Vector 469 Occ=0.000000D+00 E= 1.054970D+00 Symmetry=ag - MO Center= 5.9D-09, 2.2D-10, -2.3D-12, r^2= 9.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.193121 3 C s 24 1.193121 4 C s - 838 1.193121 81 C s 852 1.193121 82 C s - 144 1.087702 16 C s 158 1.087702 17 C s - 704 1.087702 68 C s 718 1.087702 69 C s - 232 -0.885716 24 C s 246 -0.885716 25 C s - - Vector 470 Occ=0.000000D+00 E= 1.056167D+00 Symmetry=b3u - MO Center= -1.2D-09, -5.1D-12, -3.7D-12, r^2= 9.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.149971 3 C s 24 1.149971 4 C s - 838 -1.149971 81 C s 852 -1.149971 82 C s - 144 1.126512 16 C s 158 1.126512 17 C s - 704 -1.126512 68 C s 718 -1.126512 69 C s - 232 -1.060060 24 C s 246 -1.060060 25 C s - - Vector 471 Occ=0.000000D+00 E= 1.069559D+00 Symmetry=b1g - MO Center= -3.0D-09, 5.1D-10, -1.6D-12, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 -1.242459 42 C px 439 1.242459 43 C px - 43 1.215671 7 C px 57 -1.215671 8 C px - 807 1.215671 77 C px 821 -1.215671 78 C px - 100 1.184444 11 N py 766 -1.184444 74 N py - 396 1.129462 39 C py 410 1.129462 40 C py - - Vector 472 Occ=0.000000D+00 E= 1.071763D+00 Symmetry=b2u - MO Center= -2.1D-10, 1.7D-09, 6.3D-13, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.600189 7 C py 58 1.600189 8 C py - 808 1.600189 77 C py 822 1.600189 78 C py - 43 1.428994 7 C px 57 -1.428994 8 C px - 807 -1.428994 77 C px 821 1.428994 78 C px - 100 1.366788 11 N py 766 1.366788 74 N py - - Vector 473 Occ=0.000000D+00 E= 1.078481D+00 Symmetry=b1g - MO Center= 1.7D-09, 1.7D-10, -4.2D-12, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.520316 7 C py 58 1.520316 8 C py - 808 -1.520316 77 C py 822 -1.520316 78 C py - 116 1.443470 14 C s 130 -1.443470 15 C s - 732 -1.443470 70 C s 746 1.443470 71 C s - 144 -1.412735 16 C s 158 1.412735 17 C s - - Vector 474 Occ=0.000000D+00 E= 1.078539D+00 Symmetry=ag - MO Center= -2.1D-09, -1.5D-10, -9.5D-13, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 0.999532 14 C s 130 0.999532 15 C s - 732 0.999532 70 C s 746 0.999532 71 C s - 367 0.967597 37 N px 381 0.967597 38 N px - 483 -0.967597 47 N px 497 -0.967597 48 N px - 232 -0.957843 24 C s 246 -0.957843 25 C s - - Vector 475 Occ=0.000000D+00 E= 1.085450D+00 Symmetry=b2u - MO Center= 8.5D-12, 2.0D-11, 4.6D-13, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 2.196984 42 C s 438 -2.196984 43 C s - 395 -1.782404 39 C px 409 1.782404 40 C px - 455 1.782404 45 C px 469 -1.782404 46 C px - 42 -1.261411 7 C s 56 1.261411 8 C s - 806 -1.261411 77 C s 820 1.261411 78 C s - - Vector 476 Occ=0.000000D+00 E= 1.085859D+00 Symmetry=b3u - MO Center= -2.3D-10, -2.5D-10, -3.6D-13, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 1.327866 42 C px 439 1.327866 43 C px - 234 -1.116670 24 C py 248 1.116670 25 C py - 618 1.116670 60 C py 632 -1.116670 61 C py - 338 1.018725 35 C s 352 1.018725 36 C s - 510 -1.018725 49 C s 524 -1.018725 50 C s - - Vector 477 Occ=0.000000D+00 E= 1.096743D+00 Symmetry=b2u - MO Center= -2.1D-10, 2.2D-10, 2.7D-12, r^2= 9.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.487627 7 C s 56 -1.487627 8 C s - 806 1.487627 77 C s 820 -1.487627 78 C s - 72 -1.284842 9 C py 86 -1.284842 10 C py - 780 -1.284842 75 C py 794 -1.284842 76 C py - 100 1.218637 11 N py 766 1.218637 74 N py - - Vector 478 Occ=0.000000D+00 E= 1.096856D+00 Symmetry=b1g - MO Center= -3.0D-11, -3.4D-11, -4.2D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.601364 7 C s 56 -1.601364 8 C s - 806 -1.601364 77 C s 820 1.601364 78 C s - 72 -1.378889 9 C py 86 -1.378889 10 C py - 780 1.378889 75 C py 794 1.378889 76 C py - 100 1.196449 11 N py 766 -1.196449 74 N py - - Vector 479 Occ=0.000000D+00 E= 1.102559D+00 Symmetry=b3u - MO Center= -5.0D-10, -7.1D-12, 9.5D-13, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 1.428833 14 C s 130 1.428833 15 C s - 732 -1.428833 70 C s 746 -1.428833 71 C s - 280 -0.971201 29 C py 294 0.971201 30 C py - 572 0.971201 55 C py 586 -0.971201 56 C py - 308 -0.935754 31 C py 322 0.935754 32 C py - - Vector 480 Occ=0.000000D+00 E= 1.110984D+00 Symmetry=ag - MO Center= -1.2D-09, -6.5D-10, 2.3D-12, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 1.189875 14 C s 130 1.189875 15 C s - 732 1.189875 70 C s 746 1.189875 71 C s - 339 -1.006688 35 C px 353 -1.006688 36 C px - 511 1.006688 49 C px 525 1.006688 50 C px - 367 -0.919639 37 N px 381 -0.919639 38 N px - - Vector 481 Occ=0.000000D+00 E= 1.115616D+00 Symmetry=ag - MO Center= 2.8D-10, 6.9D-11, 6.9D-13, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.222983 3 C s 24 1.222983 4 C s - 838 1.222983 81 C s 852 1.222983 82 C s - 117 -1.007060 14 C px 131 -1.007060 15 C px - 733 1.007060 70 C px 747 1.007060 71 C px - 278 0.997391 29 C s 292 0.997391 30 C s - - Vector 482 Occ=0.000000D+00 E= 1.125474D+00 Symmetry=b3u - MO Center= -2.9D-10, -9.5D-11, 1.6D-12, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.563047 29 C s 292 1.563047 30 C s - 570 -1.563047 55 C s 584 -1.563047 56 C s - 10 1.339487 3 C s 24 1.339487 4 C s - 838 -1.339487 81 C s 852 -1.339487 82 C s - 117 -1.173356 14 C px 131 -1.173356 15 C px - - Vector 483 Occ=0.000000D+00 E= 1.139349D+00 Symmetry=b1g - MO Center= 1.3D-10, 8.1D-11, 9.3D-13, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 340 1.428835 35 C py 354 1.428835 36 C py - 512 -1.428835 49 C py 526 -1.428835 50 C py - 306 1.246085 31 C s 320 -1.246085 32 C s - 542 -1.246085 53 C s 556 1.246085 54 C s - 425 1.126398 42 C px 439 -1.126398 43 C px - - Vector 484 Occ=0.000000D+00 E= 1.139476D+00 Symmetry=b2u - MO Center= 9.1D-11, 8.4D-10, 1.0D-12, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 1.593426 31 C s 320 -1.593426 32 C s - 542 1.593426 53 C s 556 -1.593426 54 C s - 424 1.468767 42 C s 438 -1.468767 43 C s - 280 -1.232251 29 C py 294 -1.232251 30 C py - 572 -1.232251 55 C py 586 -1.232251 56 C py - - Vector 485 Occ=0.000000D+00 E= 1.147827D+00 Symmetry=ag - MO Center= 7.6D-10, -3.5D-10, -3.8D-13, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 1.337291 22 C s 218 1.337291 23 C s - 644 1.337291 62 C s 658 1.337291 63 C s - 264 0.999350 28 N s 598 0.999350 57 N s - 233 0.954047 24 C px 247 0.954047 25 C px - 340 0.956117 35 C py 354 -0.956117 36 C py - - Vector 486 Occ=0.000000D+00 E= 1.159023D+00 Symmetry=b2u - MO Center= 2.3D-08, 1.4D-10, -7.1D-13, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 395 1.215704 39 C px 409 -1.215704 40 C px - 455 -1.215704 45 C px 469 1.215704 46 C px - 396 1.171324 39 C py 410 1.171324 40 C py - 456 1.171324 45 C py 470 1.171324 46 C py - 306 0.906990 31 C s 320 -0.906990 32 C s - - Vector 487 Occ=0.000000D+00 E= 1.188696D+00 Symmetry=b3u - MO Center= 3.1D-08, 1.4D-09, 1.2D-13, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 1.720916 42 C px 439 1.720916 43 C px - 394 1.481408 39 C s 408 1.481408 40 C s - 454 -1.481408 45 C s 468 -1.481408 46 C s - 396 -1.079181 39 C py 410 1.079181 40 C py - 456 1.079181 45 C py 470 -1.079181 46 C py - - Vector 488 Occ=0.000000D+00 E= 1.189868D+00 Symmetry=ag - MO Center= 4.5D-07, 2.5D-09, -2.0D-12, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 1.634036 24 C px 247 1.634036 25 C px - 617 -1.634036 60 C px 631 -1.634036 61 C px - 424 1.542910 42 C s 438 1.542910 43 C s - 306 -1.390566 31 C s 320 -1.390566 32 C s - 542 -1.390566 53 C s 556 -1.390566 54 C s - - Vector 489 Occ=0.000000D+00 E= 1.190752D+00 Symmetry=b1g - MO Center= -1.9D-08, -2.6D-10, -3.4D-12, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 -1.352225 39 C py 410 -1.352225 40 C py - 456 1.352225 45 C py 470 1.352225 46 C py - 425 1.325335 42 C px 439 -1.325335 43 C px - 306 1.313229 31 C s 320 -1.313229 32 C s - 542 -1.313229 53 C s 556 1.313229 54 C s - - Vector 490 Occ=0.000000D+00 E= 1.190810D+00 Symmetry=b3u - MO Center= -4.6D-07, -3.9D-11, -1.6D-12, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 1.242739 24 C px 247 1.242739 25 C px - 617 1.242739 60 C px 631 1.242739 61 C px - 306 -0.962976 31 C s 320 -0.962976 32 C s - 542 0.962976 53 C s 556 0.962976 54 C s - 338 0.759449 35 C s 352 0.759449 36 C s - - Vector 491 Occ=0.000000D+00 E= 1.206538D+00 Symmetry=b2u - MO Center= 5.6D-11, -3.4D-09, -4.2D-12, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.479748 7 C py 58 1.479748 8 C py - 808 1.479748 77 C py 822 1.479748 78 C py - 340 1.335235 35 C py 354 1.335235 36 C py - 512 1.335235 49 C py 526 1.335235 50 C py - 100 1.034980 11 N py 766 1.034980 74 N py - - Vector 492 Occ=0.000000D+00 E= 1.207094D+00 Symmetry=ag - MO Center= -1.2D-09, 2.9D-11, -1.4D-13, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.634318 42 C s 438 1.634318 43 C s - 232 1.411542 24 C s 246 1.411542 25 C s - 616 1.411542 60 C s 630 1.411542 61 C s - 116 1.329649 14 C s 130 1.329649 15 C s - 732 1.329649 70 C s 746 1.329649 71 C s - - Vector 493 Occ=0.000000D+00 E= 1.212586D+00 Symmetry=b1g - MO Center= -2.2D-09, -9.6D-10, 4.9D-13, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 280 1.639291 29 C py 294 1.639291 30 C py - 572 -1.639291 55 C py 586 -1.639291 56 C py - 308 1.477868 31 C py 322 1.477868 32 C py - 544 -1.477868 53 C py 558 -1.477868 54 C py - 44 1.373392 7 C py 58 1.373392 8 C py - - Vector 494 Occ=0.000000D+00 E= 1.214757D+00 Symmetry=b2u - MO Center= 2.8D-09, -1.3D-09, 2.1D-12, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 280 1.187764 29 C py 294 1.187764 30 C py - 572 1.187764 55 C py 586 1.187764 56 C py - 72 1.110184 9 C py 86 1.110184 10 C py - 780 1.110184 75 C py 794 1.110184 76 C py - 395 1.080867 39 C px 409 -1.080867 40 C px - - Vector 495 Occ=0.000000D+00 E= 1.216468D+00 Symmetry=ag - MO Center= -2.1D-08, -1.4D-09, -1.1D-12, r^2= 9.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.468440 7 C s 56 1.468440 8 C s - 806 1.468440 77 C s 820 1.468440 78 C s - 117 1.387050 14 C px 131 1.387050 15 C px - 733 -1.387050 70 C px 747 -1.387050 71 C px - 72 -1.050906 9 C py 86 1.050906 10 C py - - Vector 496 Occ=0.000000D+00 E= 1.220195D+00 Symmetry=b3u - MO Center= -1.6D-09, -1.2D-09, 1.1D-13, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 1.984534 14 C s 130 1.984534 15 C s - 732 -1.984534 70 C s 746 -1.984534 71 C s - 306 -1.719030 31 C s 320 -1.719030 32 C s - 542 1.719030 53 C s 556 1.719030 54 C s - 280 1.503527 29 C py 294 -1.503527 30 C py - - Vector 497 Occ=0.000000D+00 E= 1.225917D+00 Symmetry=b3u - MO Center= 1.3D-09, 3.4D-11, -2.5D-13, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 2.058304 7 C s 56 2.058304 8 C s - 806 -2.058304 77 C s 820 -2.058304 78 C s - 117 1.618417 14 C px 131 1.618417 15 C px - 733 1.618417 70 C px 747 1.618417 71 C px - 71 1.371745 9 C px 85 1.371745 10 C px - - Vector 498 Occ=0.000000D+00 E= 1.232691D+00 Symmetry=ag - MO Center= 5.7D-09, 2.0D-09, 1.9D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.948645 7 C s 56 1.948645 8 C s - 806 1.948645 77 C s 820 1.948645 78 C s - 116 -1.897161 14 C s 130 -1.897161 15 C s - 732 -1.897161 70 C s 746 -1.897161 71 C s - 71 1.646276 9 C px 85 1.646276 10 C px - - Vector 499 Occ=0.000000D+00 E= 1.239898D+00 Symmetry=b1g - MO Center= 3.9D-08, -1.1D-09, -2.5D-12, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 2.027601 35 C px 353 -2.027601 36 C px - 511 2.027601 49 C px 525 -2.027601 50 C px - 307 1.713940 31 C px 321 -1.713940 32 C px - 543 1.713940 53 C px 557 -1.713940 54 C px - 278 1.107788 29 C s 292 -1.107788 30 C s - - Vector 500 Occ=0.000000D+00 E= 1.249708D+00 Symmetry=b3u - MO Center= -4.3D-09, 4.4D-11, 4.5D-13, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 2.032348 24 C px 247 2.032348 25 C px - 617 2.032348 60 C px 631 2.032348 61 C px - 117 1.665322 14 C px 131 1.665322 15 C px - 733 1.665322 70 C px 747 1.665322 71 C px - 279 1.553806 29 C px 293 1.553806 30 C px - - Vector 501 Occ=0.000000D+00 E= 1.267519D+00 Symmetry=b2u - MO Center= -4.3D-08, 2.0D-10, 1.5D-12, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 307 1.677049 31 C px 321 -1.677049 32 C px - 543 -1.677049 53 C px 557 1.677049 54 C px - 338 1.423732 35 C s 352 -1.423732 36 C s - 510 1.423732 49 C s 524 -1.423732 50 C s - 340 1.384189 35 C py 354 1.384189 36 C py - - Vector 502 Occ=0.000000D+00 E= 1.277422D+00 Symmetry=b3u - MO Center= 2.1D-07, -2.0D-09, 1.5D-12, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 1.518282 9 C px 85 1.518282 10 C px - 779 1.518282 75 C px 793 1.518282 76 C px - 43 -1.250440 7 C px 57 -1.250440 8 C px - 807 -1.250440 77 C px 821 -1.250440 78 C px - 306 -1.196831 31 C s 320 -1.196831 32 C s - - Vector 503 Occ=0.000000D+00 E= 1.281327D+00 Symmetry=ag - MO Center= -2.1D-07, 4.0D-10, -8.4D-13, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 -1.833367 31 C s 320 -1.833367 32 C s - 542 -1.833367 53 C s 556 -1.833367 54 C s - 71 1.684282 9 C px 85 1.684282 10 C px - 779 -1.684282 75 C px 793 -1.684282 76 C px - 280 1.628020 29 C py 294 -1.628020 30 C py - - Vector 504 Occ=0.000000D+00 E= 1.287509D+00 Symmetry=b1g - MO Center= -2.6D-09, 3.4D-09, 4.5D-13, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 2.622448 42 C px 439 -2.622448 43 C px - 396 -2.421320 39 C py 410 -2.421320 40 C py - 456 2.421320 45 C py 470 2.421320 46 C py - 308 -2.297763 31 C py 322 -2.297763 32 C py - 544 2.297763 53 C py 558 2.297763 54 C py - - Vector 505 Occ=0.000000D+00 E= 1.292383D+00 Symmetry=b2g - MO Center= 7.4D-09, -2.0D-10, -1.1D-11, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 399 0.253954 39 C d -1 413 -0.253954 40 C d -1 - 459 -0.253954 45 C d -1 473 0.253954 46 C d -1 - 431 -0.186705 42 C d 1 445 -0.186705 43 C d 1 - 373 0.134275 37 N d 1 387 0.134275 38 N d 1 - 489 0.134275 47 N d 1 503 0.134275 48 N d 1 - - Vector 506 Occ=0.000000D+00 E= 1.294089D+00 Symmetry=b3u - MO Center= 2.1D-07, -3.2D-09, 8.7D-12, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.172127 7 C s 56 1.172127 8 C s - 806 -1.172127 77 C s 820 -1.172127 78 C s - 307 -1.041236 31 C px 321 -1.041236 32 C px - 543 -1.041236 53 C px 557 -1.041236 54 C px - 279 1.019853 29 C px 293 1.019853 30 C px - - Vector 507 Occ=0.000000D+00 E= 1.295045D+00 Symmetry=ag - MO Center= -2.3D-07, -1.1D-12, -6.6D-13, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 -1.533925 31 C s 320 -1.533925 32 C s - 542 -1.533925 53 C s 556 -1.533925 54 C s - 279 1.510416 29 C px 293 1.510416 30 C px - 571 -1.510416 55 C px 585 -1.510416 56 C px - 42 1.315621 7 C s 56 1.315621 8 C s - - Vector 508 Occ=0.000000D+00 E= 1.300532D+00 Symmetry=b2u - MO Center= 4.1D-09, 3.8D-10, 1.3D-13, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 308 2.965544 31 C py 322 2.965544 32 C py - 544 2.965544 53 C py 558 2.965544 54 C py - 44 1.783602 7 C py 58 1.783602 8 C py - 808 1.783602 77 C py 822 1.783602 78 C py - 340 -1.774357 35 C py 354 -1.774357 36 C py - - Vector 509 Occ=0.000000D+00 E= 1.301824D+00 Symmetry=b1g - MO Center= 3.7D-07, 5.5D-10, -6.3D-12, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 266 1.467278 28 N py 600 -1.467278 57 N py - 234 1.192681 24 C py 248 1.192681 25 C py - 618 -1.192681 60 C py 632 -1.192681 61 C py - 306 1.065196 31 C s 320 -1.065196 32 C s - 542 -1.065196 53 C s 556 1.065196 54 C s - - Vector 510 Occ=0.000000D+00 E= 1.303173D+00 Symmetry=b2u - MO Center= -3.4D-07, 4.8D-10, 2.4D-12, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 308 2.133969 31 C py 322 2.133969 32 C py - 544 2.133969 53 C py 558 2.133969 54 C py - 306 -1.438237 31 C s 320 1.438237 32 C s - 542 -1.438237 53 C s 556 1.438237 54 C s - 278 1.427412 29 C s 292 -1.427412 30 C s - - Vector 511 Occ=0.000000D+00 E= 1.305408D+00 Symmetry=b1g - MO Center= -7.4D-09, 1.5D-10, 4.2D-13, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 308 2.836457 31 C py 322 2.836457 32 C py - 544 -2.836457 53 C py 558 -2.836457 54 C py - 44 1.600667 7 C py 58 1.600667 8 C py - 808 -1.600667 77 C py 822 -1.600667 78 C py - 117 -1.416238 14 C px 131 1.416238 15 C px - - Vector 512 Occ=0.000000D+00 E= 1.311883D+00 Symmetry=b1u - MO Center= -3.2D-09, -4.6D-10, -3.2D-12, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 373 -0.183817 37 N d 1 387 -0.183817 38 N d 1 - 489 0.183817 47 N d 1 503 0.183817 48 N d 1 - 343 0.176653 35 C d -1 357 -0.176653 36 C d -1 - 515 0.176653 49 C d -1 529 -0.176653 50 C d -1 - 399 -0.156012 39 C d -1 413 0.156012 40 C d -1 - - Vector 513 Occ=0.000000D+00 E= 1.314472D+00 Symmetry=ag - MO Center= 2.2D-08, 3.3D-10, 4.4D-12, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 279 1.561393 29 C px 293 1.561393 30 C px - 571 -1.561393 55 C px 585 -1.561393 56 C px - 306 -1.190521 31 C s 320 -1.190521 32 C s - 542 -1.190521 53 C s 556 -1.190521 54 C s - 233 1.056394 24 C px 247 1.056394 25 C px - - Vector 514 Occ=0.000000D+00 E= 1.320177D+00 Symmetry=b3u - MO Center= -1.8D-11, 3.3D-09, -1.2D-12, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 307 1.280222 31 C px 321 1.280222 32 C px - 543 1.280222 53 C px 557 1.280222 54 C px - 279 -1.220452 29 C px 293 -1.220452 30 C px - 571 -1.220452 55 C px 585 -1.220452 56 C px - 232 -1.202121 24 C s 246 -1.202121 25 C s - - Vector 515 Occ=0.000000D+00 E= 1.321977D+00 Symmetry=b2u - MO Center= -9.7D-09, 2.3D-10, 5.8D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.746359 7 C py 58 1.746359 8 C py - 808 1.746359 77 C py 822 1.746359 78 C py - 117 -1.154937 14 C px 131 1.154937 15 C px - 733 1.154937 70 C px 747 -1.154937 71 C px - 72 1.123277 9 C py 86 1.123277 10 C py - - Vector 516 Occ=0.000000D+00 E= 1.323120D+00 Symmetry=b1g - MO Center= 3.6D-10, -1.0D-09, 4.9D-13, r^2= 9.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.499862 7 C py 58 1.499862 8 C py - 808 -1.499862 77 C py 822 -1.499862 78 C py - 116 1.021784 14 C s 130 -1.021784 15 C s - 732 -1.021784 70 C s 746 1.021784 71 C s - 72 0.992073 9 C py 86 0.992073 10 C py - - Vector 517 Occ=0.000000D+00 E= 1.331244D+00 Symmetry=b1u - MO Center= -3.4D-10, 2.1D-13, 3.1D-13, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 0.145127 14 C d 1 137 0.145127 15 C d 1 - 739 -0.145127 70 C d 1 753 -0.145127 71 C d 1 - 47 0.136891 7 C d -1 61 -0.136891 8 C d -1 - 811 0.136891 77 C d -1 825 -0.136891 78 C d -1 - 343 -0.123612 35 C d -1 357 0.123612 36 C d -1 - - Vector 518 Occ=0.000000D+00 E= 1.331340D+00 Symmetry=ag - MO Center= -4.9D-09, -7.5D-10, 3.2D-12, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 307 1.497355 31 C px 321 1.497355 32 C px - 543 -1.497355 53 C px 557 -1.497355 54 C px - 339 1.427900 35 C px 353 1.427900 36 C px - 511 -1.427900 49 C px 525 -1.427900 50 C px - 232 -1.111611 24 C s 246 -1.111611 25 C s - - Vector 519 Occ=0.000000D+00 E= 1.332033D+00 Symmetry=b2g - MO Center= -2.6D-09, -4.0D-09, -6.7D-12, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 0.159707 14 C d 1 137 0.159707 15 C d 1 - 739 0.159707 70 C d 1 753 0.159707 71 C d 1 - 47 0.151512 7 C d -1 61 -0.151512 8 C d -1 - 811 -0.151512 77 C d -1 825 0.151512 78 C d -1 - 75 -0.122411 9 C d -1 89 0.122411 10 C d -1 - - Vector 520 Occ=0.000000D+00 E= 1.342266D+00 Symmetry=b1g - MO Center= 2.0D-09, -9.5D-11, 4.7D-13, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 4.180572 42 C px 439 -4.180572 43 C px - 395 3.760420 39 C px 409 -3.760420 40 C px - 455 3.760420 45 C px 469 -3.760420 46 C px - 396 -3.720378 39 C py 410 -3.720378 40 C py - 456 3.720378 45 C py 470 3.720378 46 C py - - Vector 521 Occ=0.000000D+00 E= 1.344641D+00 Symmetry=b3g - MO Center= -1.4D-13, 4.0D-10, -4.9D-12, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 239 0.166549 24 C d 1 253 -0.166549 25 C d 1 - 623 -0.166549 60 C d 1 637 0.166549 61 C d 1 - 123 -0.143330 14 C d 1 137 0.143330 15 C d 1 - 739 0.143330 70 C d 1 753 -0.143330 71 C d 1 - 285 -0.140757 29 C d 1 299 0.140757 30 C d 1 - - Vector 522 Occ=0.000000D+00 E= 1.344643D+00 Symmetry=au - MO Center= 1.7D-12, 4.0D-09, 2.2D-12, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 239 0.166654 24 C d 1 253 -0.166654 25 C d 1 - 623 0.166654 60 C d 1 637 -0.166654 61 C d 1 - 123 -0.143343 14 C d 1 137 0.143343 15 C d 1 - 739 -0.143343 70 C d 1 753 0.143343 71 C d 1 - 285 -0.140567 29 C d 1 299 0.140567 30 C d 1 - - Vector 523 Occ=0.000000D+00 E= 1.351694D+00 Symmetry=b1u - MO Center= 1.1D-07, -1.0D-09, -1.2D-12, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 283 0.136777 29 C d -1 297 -0.136777 30 C d -1 - 575 0.136777 55 C d -1 589 -0.136777 56 C d -1 - 311 -0.123986 31 C d -1 325 0.123986 32 C d -1 - 547 -0.123986 53 C d -1 561 0.123986 54 C d -1 - 47 0.122343 7 C d -1 61 -0.122343 8 C d -1 - - Vector 524 Occ=0.000000D+00 E= 1.352102D+00 Symmetry=b2u - MO Center= -4.3D-09, 5.4D-11, 3.3D-14, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 395 3.269177 39 C px 409 -3.269177 40 C px - 455 -3.269177 45 C px 469 3.269177 46 C px - 424 -3.101839 42 C s 438 3.101839 43 C s - 340 -2.444992 35 C py 354 -2.444992 36 C py - 512 -2.444992 49 C py 526 -2.444992 50 C py - - Vector 525 Occ=0.000000D+00 E= 1.355373D+00 Symmetry=b2g - MO Center= -1.1D-07, -9.8D-10, -6.3D-12, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 283 0.135616 29 C d -1 297 -0.135616 30 C d -1 - 575 -0.135616 55 C d -1 589 0.135616 56 C d -1 - 343 0.126222 35 C d -1 357 -0.126222 36 C d -1 - 515 -0.126222 49 C d -1 529 0.126222 50 C d -1 - 239 0.124510 24 C d 1 253 0.124510 25 C d 1 - - Vector 526 Occ=0.000000D+00 E= 1.359132D+00 Symmetry=b2u - MO Center= 3.6D-09, -2.6D-10, -6.0D-13, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 3.309762 39 C py 410 3.309762 40 C py - 456 3.309762 45 C py 470 3.309762 46 C py - 424 2.671809 42 C s 438 -2.671809 43 C s - 338 2.097906 35 C s 352 -2.097906 36 C s - 510 2.097906 49 C s 524 -2.097906 50 C s - - Vector 527 Occ=0.000000D+00 E= 1.361821D+00 Symmetry=b2g - MO Center= -9.7D-10, -2.2D-10, -1.8D-12, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 401 0.259843 39 C d 1 415 0.259843 40 C d 1 - 461 0.259843 45 C d 1 475 0.259843 46 C d 1 - 431 -0.255197 42 C d 1 445 -0.255197 43 C d 1 - 343 0.171842 35 C d -1 357 -0.171842 36 C d -1 - 515 -0.171842 49 C d -1 529 0.171842 50 C d -1 - - Vector 528 Occ=0.000000D+00 E= 1.385166D+00 Symmetry=b3u - MO Center= 7.5D-08, 2.5D-10, 3.2D-12, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 99 1.251818 11 N px 765 1.251818 74 N px - 178 1.120804 20 N py 192 -1.120804 21 N py - 674 -1.120804 64 N py 688 1.120804 65 N py - 168 -1.039268 18 H s 170 -1.039268 19 H s - 696 1.039268 66 H s 698 1.039268 67 H s - - Vector 529 Occ=0.000000D+00 E= 1.387587D+00 Symmetry=au - MO Center= 1.7D-12, 1.2D-09, 1.8D-13, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 183 -0.170114 20 N d 1 197 0.170114 21 N d 1 - 679 -0.170114 64 N d 1 693 0.170114 65 N d 1 - 123 0.161301 14 C d 1 137 -0.161301 15 C d 1 - 739 0.161301 70 C d 1 753 -0.161301 71 C d 1 - 239 0.132342 24 C d 1 253 -0.132342 25 C d 1 - - Vector 530 Occ=0.000000D+00 E= 1.387594D+00 Symmetry=b3g - MO Center= -1.8D-13, 1.0D-09, 2.5D-13, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 183 -0.170101 20 N d 1 197 0.170101 21 N d 1 - 679 0.170101 64 N d 1 693 -0.170101 65 N d 1 - 123 0.161294 14 C d 1 137 -0.161294 15 C d 1 - 739 -0.161294 70 C d 1 753 0.161294 71 C d 1 - 239 0.132365 24 C d 1 253 -0.132365 25 C d 1 - - Vector 531 Occ=0.000000D+00 E= 1.390379D+00 Symmetry=ag - MO Center= -8.0D-08, 7.2D-10, -7.0D-12, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 99 1.268398 11 N px 765 -1.268398 74 N px - 178 1.146041 20 N py 192 -1.146041 21 N py - 674 1.146041 64 N py 688 -1.146041 65 N py - 265 -1.090721 28 N px 599 1.090721 57 N px - 168 -1.054845 18 H s 170 -1.054845 19 H s - - Vector 532 Occ=0.000000D+00 E= 1.404723D+00 Symmetry=b1g - MO Center= -7.0D-09, -5.2D-10, 1.8D-12, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 3.246764 7 C py 58 3.246764 8 C py - 808 -3.246764 77 C py 822 -3.246764 78 C py - 117 -2.803006 14 C px 131 2.803006 15 C px - 733 -2.803006 70 C px 747 2.803006 71 C px - 233 -2.302728 24 C px 247 2.302728 25 C px - - Vector 533 Occ=0.000000D+00 E= 1.407325D+00 Symmetry=b2u - MO Center= -3.7D-09, -9.2D-10, 6.5D-14, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 3.493386 7 C py 58 3.493386 8 C py - 808 3.493386 77 C py 822 3.493386 78 C py - 117 -3.068757 14 C px 131 3.068757 15 C px - 733 3.068757 70 C px 747 -3.068757 71 C px - 233 -2.745617 24 C px 247 2.745617 25 C px - - Vector 534 Occ=0.000000D+00 E= 1.407437D+00 Symmetry=b3u - MO Center= 1.2D-09, 6.2D-10, 9.2D-13, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 2.003762 35 C s 352 2.003762 36 C s - 510 -2.003762 49 C s 524 -2.003762 50 C s - 367 1.817371 37 N px 381 1.817371 38 N px - 483 1.817371 47 N px 497 1.817371 48 N px - 340 -1.418591 35 C py 354 1.418591 36 C py - - Vector 535 Occ=0.000000D+00 E= 1.413557D+00 Symmetry=b1g - MO Center= 1.6D-10, 8.0D-10, 2.2D-12, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 308 3.448683 31 C py 322 3.448683 32 C py - 544 -3.448683 53 C py 558 -3.448683 54 C py - 340 -2.647550 35 C py 354 -2.647550 36 C py - 512 2.647550 49 C py 526 2.647550 50 C py - 266 2.389620 28 N py 600 -2.389620 57 N py - - Vector 536 Occ=0.000000D+00 E= 1.419644D+00 Symmetry=b1u - MO Center= 2.9D-07, -9.1D-10, -2.7D-12, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 267 0.167375 28 N pz 601 0.167375 57 N pz - 309 -0.152298 31 C pz 323 -0.152298 32 C pz - 545 -0.152298 53 C pz 559 -0.152298 54 C pz - 345 0.148418 35 C d 1 359 0.148418 36 C d 1 - 517 -0.148418 49 C d 1 531 -0.148418 50 C d 1 - - Vector 537 Occ=0.000000D+00 E= 1.419675D+00 Symmetry=b2u - MO Center= -1.4D-09, 2.2D-10, -3.1D-11, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 340 -3.187894 35 C py 354 -3.187894 36 C py - 512 -3.187894 49 C py 526 -3.187894 50 C py - 308 3.093810 31 C py 322 3.093810 32 C py - 544 3.093810 53 C py 558 3.093810 54 C py - 266 2.174323 28 N py 600 2.174323 57 N py - - Vector 538 Occ=0.000000D+00 E= 1.421020D+00 Symmetry=b2g - MO Center= -2.9D-07, -8.1D-10, -1.3D-12, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 267 0.154095 28 N pz 601 -0.154095 57 N pz - 345 0.149300 35 C d 1 359 0.149300 36 C d 1 - 517 0.149300 49 C d 1 531 0.149300 50 C d 1 - 313 -0.143426 31 C d 1 327 -0.143426 32 C d 1 - 549 -0.143426 53 C d 1 563 -0.143426 54 C d 1 - - Vector 539 Occ=0.000000D+00 E= 1.429335D+00 Symmetry=b3g - MO Center= 5.6D-08, 5.9D-10, 1.8D-11, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 341 0.245627 35 C pz 355 -0.245627 36 C pz - 513 0.245627 49 C pz 527 -0.245627 50 C pz - 313 0.244400 31 C d 1 327 -0.244400 32 C d 1 - 549 -0.244400 53 C d 1 563 0.244400 54 C d 1 - 345 -0.228960 35 C d 1 359 0.228960 36 C d 1 - - Vector 540 Occ=0.000000D+00 E= 1.433340D+00 Symmetry=ag - MO Center= 1.1D-10, -2.7D-10, 2.0D-12, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 117 -2.146564 14 C px 131 -2.146564 15 C px - 733 2.146564 70 C px 747 2.146564 71 C px - 233 -2.123934 24 C px 247 -2.123934 25 C px - 617 2.123934 60 C px 631 2.123934 61 C px - 280 -2.027204 29 C py 294 2.027204 30 C py - - Vector 541 Occ=0.000000D+00 E= 1.434571D+00 Symmetry=au - MO Center= -5.6D-08, 5.1D-10, -2.9D-13, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 341 0.300474 35 C pz 355 -0.300474 36 C pz - 513 -0.300474 49 C pz 527 0.300474 50 C pz - 313 0.246293 31 C d 1 327 -0.246293 32 C d 1 - 549 0.246293 53 C d 1 563 -0.246293 54 C d 1 - 345 -0.235638 35 C d 1 359 0.235638 36 C d 1 - - Vector 542 Occ=0.000000D+00 E= 1.434694D+00 Symmetry=b3u - MO Center= 9.4D-10, -1.1D-10, 1.5D-12, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 2.357634 24 C px 247 2.357634 25 C px - 617 2.357634 60 C px 631 2.357634 61 C px - 306 -2.022600 31 C s 320 -2.022600 32 C s - 542 2.022600 53 C s 556 2.022600 54 C s - 280 1.711984 29 C py 294 -1.711984 30 C py - - Vector 543 Occ=0.000000D+00 E= 1.442309D+00 Symmetry=ag - MO Center= -1.3D-08, -6.7D-10, 1.3D-12, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 -2.205704 35 C s 352 -2.205704 36 C s - 510 -2.205704 49 C s 524 -2.205704 50 C s - 278 2.078702 29 C s 292 2.078702 30 C s - 570 2.078702 55 C s 584 2.078702 56 C s - 307 1.785767 31 C px 321 1.785767 32 C px - - Vector 544 Occ=0.000000D+00 E= 1.460631D+00 Symmetry=b3g - MO Center= 6.2D-13, 4.0D-10, 8.0D-12, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.219651 14 C d -1 135 0.219651 15 C d -1 - 737 0.219651 70 C d -1 751 0.219651 71 C d -1 - 151 -0.176637 16 C d 1 165 0.176637 17 C d 1 - 711 0.176637 68 C d 1 725 -0.176637 69 C d 1 - 211 0.163329 22 C d 1 225 -0.163329 23 C d 1 - - Vector 545 Occ=0.000000D+00 E= 1.460649D+00 Symmetry=au - MO Center= 1.4D-11, 4.2D-10, 2.5D-13, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.219525 14 C d -1 135 0.219525 15 C d -1 - 737 -0.219525 70 C d -1 751 -0.219525 71 C d -1 - 151 -0.176352 16 C d 1 165 0.176352 17 C d 1 - 711 -0.176352 68 C d 1 725 0.176352 69 C d 1 - 211 0.163011 22 C d 1 225 -0.163011 23 C d 1 - - Vector 546 Occ=0.000000D+00 E= 1.462793D+00 Symmetry=au - MO Center= 2.9D-09, -8.9D-10, -9.6D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 431 0.306042 42 C d 1 445 -0.306042 43 C d 1 - 401 -0.272438 39 C d 1 415 0.272438 40 C d 1 - 461 -0.272438 45 C d 1 475 0.272438 46 C d 1 - 371 -0.185045 37 N d -1 385 -0.185045 38 N d -1 - 487 0.185045 47 N d -1 501 0.185045 48 N d -1 - - Vector 547 Occ=0.000000D+00 E= 1.463917D+00 Symmetry=b1u - MO Center= -1.9D-10, 2.1D-11, -1.0D-11, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 237 0.230161 24 C d -1 251 -0.230161 25 C d -1 - 621 0.230161 60 C d -1 635 -0.230161 61 C d -1 - 183 -0.204584 20 N d 1 197 -0.204584 21 N d 1 - 679 0.204584 64 N d 1 693 0.204584 65 N d 1 - 121 -0.160630 14 C d -1 135 0.160630 15 C d -1 - - Vector 548 Occ=0.000000D+00 E= 1.464301D+00 Symmetry=b1g - MO Center= 1.7D-09, -1.2D-10, 3.0D-13, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 1.770354 7 C px 57 -1.770354 8 C px - 807 1.770354 77 C px 821 -1.770354 78 C px - 71 -1.503461 9 C px 85 1.503461 10 C px - 779 -1.503461 75 C px 793 1.503461 76 C px - 234 -1.492915 24 C py 248 -1.492915 25 C py - - Vector 549 Occ=0.000000D+00 E= 1.464493D+00 Symmetry=b2g - MO Center= -2.7D-11, 9.7D-10, -6.9D-13, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 237 0.229124 24 C d -1 251 -0.229124 25 C d -1 - 621 -0.229124 60 C d -1 635 0.229124 61 C d -1 - 183 -0.203545 20 N d 1 197 -0.203545 21 N d 1 - 679 -0.203545 64 N d 1 693 -0.203545 65 N d 1 - 121 -0.177074 14 C d -1 135 0.177074 15 C d -1 - - Vector 550 Occ=0.000000D+00 E= 1.464928D+00 Symmetry=b2u - MO Center= 8.7D-10, -5.3D-10, -1.3D-14, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 1.708665 7 C px 57 -1.708665 8 C px - 807 -1.708665 77 C px 821 1.708665 78 C px - 234 -1.514222 24 C py 248 -1.514222 25 C py - 618 -1.514222 60 C py 632 -1.514222 61 C py - 71 -1.473537 9 C px 85 1.473537 10 C px - - Vector 551 Occ=0.000000D+00 E= 1.467594D+00 Symmetry=b3g - MO Center= -2.1D-09, -3.2D-11, -2.9D-12, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 237 0.249138 24 C d -1 251 0.249138 25 C d -1 - 621 0.249138 60 C d -1 635 0.249138 61 C d -1 - 209 -0.167009 22 C d -1 223 -0.167009 23 C d -1 - 649 -0.167009 62 C d -1 663 -0.167009 63 C d -1 - 119 0.165618 14 C pz 133 -0.165618 15 C pz - - Vector 552 Occ=0.000000D+00 E= 1.467695D+00 Symmetry=b3u - MO Center= 6.5D-11, 6.5D-11, 9.5D-13, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 2.738611 35 C px 353 2.738611 36 C px - 511 2.738611 49 C px 525 2.738611 50 C px - 308 2.441415 31 C py 322 -2.441415 32 C py - 544 -2.441415 53 C py 558 2.441415 54 C py - 278 2.373226 29 C s 292 2.373226 30 C s - - Vector 553 Occ=0.000000D+00 E= 1.467721D+00 Symmetry=au - MO Center= 2.5D-11, -3.2D-11, -1.3D-12, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 237 0.246080 24 C d -1 251 0.246080 25 C d -1 - 621 -0.246080 60 C d -1 635 -0.246080 61 C d -1 - 209 -0.164767 22 C d -1 223 -0.164767 23 C d -1 - 649 0.164767 62 C d -1 663 0.164767 63 C d -1 - 119 0.163279 14 C pz 133 -0.163279 15 C pz - - Vector 554 Occ=0.000000D+00 E= 1.469763D+00 Symmetry=b1u - MO Center= 1.8D-10, 2.1D-11, 1.4D-11, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 267 0.173181 28 N pz 601 0.173181 57 N pz - 309 -0.149464 31 C pz 323 -0.149464 32 C pz - 545 -0.149464 53 C pz 559 -0.149464 54 C pz - 211 0.138349 22 C d 1 225 0.138349 23 C d 1 - 651 -0.138349 62 C d 1 665 -0.138349 63 C d 1 - - Vector 555 Occ=0.000000D+00 E= 1.470600D+00 Symmetry=b2g - MO Center= 2.2D-10, 1.0D-11, -1.2D-12, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 267 0.186271 28 N pz 601 -0.186271 57 N pz - 309 -0.159390 31 C pz 323 -0.159390 32 C pz - 545 0.159390 53 C pz 559 0.159390 54 C pz - 211 0.144977 22 C d 1 225 0.144977 23 C d 1 - 651 0.144977 62 C d 1 665 0.144977 63 C d 1 - - Vector 556 Occ=0.000000D+00 E= 1.477265D+00 Symmetry=b3u - MO Center= -8.1D-08, -2.5D-09, -5.7D-12, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 2.513419 31 C s 320 2.513419 32 C s - 542 -2.513419 53 C s 556 -2.513419 54 C s - 338 -1.855632 35 C s 352 -1.855632 36 C s - 510 1.855632 49 C s 524 1.855632 50 C s - 394 1.561111 39 C s 408 1.561111 40 C s - - Vector 557 Occ=0.000000D+00 E= 1.479285D+00 Symmetry=ag - MO Center= 9.6D-08, 3.1D-10, 3.8D-13, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 1.700702 31 C s 320 1.700702 32 C s - 542 1.700702 53 C s 556 1.700702 54 C s - 338 -1.669490 35 C s 352 -1.669490 36 C s - 510 -1.669490 49 C s 524 -1.669490 50 C s - 426 1.642030 42 C py 440 -1.642030 43 C py - - Vector 558 Occ=0.000000D+00 E= 1.483477D+00 Symmetry=b1u - MO Center= -3.5D-11, 1.9D-11, 2.0D-12, r^2= 9.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 101 0.211194 11 N pz 767 0.211194 74 N pz - 151 -0.184024 16 C d 1 165 -0.184024 17 C d 1 - 711 0.184024 68 C d 1 725 0.184024 69 C d 1 - 45 -0.178400 7 C pz 59 -0.178400 8 C pz - 809 -0.178400 77 C pz 823 -0.178400 78 C pz - - Vector 559 Occ=0.000000D+00 E= 1.483617D+00 Symmetry=b2g - MO Center= -2.8D-11, 3.0D-11, 8.8D-12, r^2= 9.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 101 0.210013 11 N pz 767 -0.210013 74 N pz - 151 -0.187994 16 C d 1 165 -0.187994 17 C d 1 - 711 -0.187994 68 C d 1 725 -0.187994 69 C d 1 - 45 -0.177316 7 C pz 59 -0.177316 8 C pz - 809 0.177316 77 C pz 823 0.177316 78 C pz - - Vector 560 Occ=0.000000D+00 E= 1.489572D+00 Symmetry=b3g - MO Center= -1.7D-11, -3.9D-11, 2.1D-12, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.271332 7 C d 1 63 -0.271332 8 C d 1 - 813 -0.271332 77 C d 1 827 0.271332 78 C d 1 - 103 0.236310 11 N d -1 769 0.236310 74 N d -1 - 17 -0.190206 3 C d 1 31 0.190206 4 C d 1 - 845 0.190206 81 C d 1 859 -0.190206 82 C d 1 - - Vector 561 Occ=0.000000D+00 E= 1.489575D+00 Symmetry=au - MO Center= -5.3D-13, -5.0D-11, 1.8D-13, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.271477 7 C d 1 63 -0.271477 8 C d 1 - 813 0.271477 77 C d 1 827 -0.271477 78 C d 1 - 103 0.236353 11 N d -1 769 -0.236353 74 N d -1 - 17 -0.190330 3 C d 1 31 0.190330 4 C d 1 - 845 -0.190330 81 C d 1 859 0.190330 82 C d 1 - - Vector 562 Occ=0.000000D+00 E= 1.498678D+00 Symmetry=b3g - MO Center= -5.2D-10, -2.9D-08, -9.7D-14, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 429 0.356844 42 C d -1 443 0.356844 43 C d -1 - 401 -0.256686 39 C d 1 415 0.256686 40 C d 1 - 461 0.256686 45 C d 1 475 -0.256686 46 C d 1 - 371 -0.197795 37 N d -1 385 -0.197795 38 N d -1 - 487 -0.197795 47 N d -1 501 -0.197795 48 N d -1 - - Vector 563 Occ=0.000000D+00 E= 1.499120D+00 Symmetry=b1u - MO Center= 1.0D-09, 2.9D-08, -7.4D-13, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 429 0.319552 42 C d -1 443 -0.319552 43 C d -1 - 401 -0.252553 39 C d 1 415 -0.252553 40 C d 1 - 461 0.252553 45 C d 1 475 0.252553 46 C d 1 - 343 0.196162 35 C d -1 357 -0.196162 36 C d -1 - 515 0.196162 49 C d -1 529 -0.196162 50 C d -1 - - Vector 564 Occ=0.000000D+00 E= 1.510555D+00 Symmetry=b1u - MO Center= 7.4D-12, 2.6D-12, 6.2D-13, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.311305 3 C d -1 29 -0.311305 4 C d -1 - 843 0.311305 81 C d -1 857 -0.311305 82 C d -1 - 105 0.163813 11 N d 1 771 -0.163813 74 N d 1 - 47 0.120549 7 C d -1 61 -0.120549 8 C d -1 - 811 0.120549 77 C d -1 825 -0.120549 78 C d -1 - - Vector 565 Occ=0.000000D+00 E= 1.510602D+00 Symmetry=b2g - MO Center= 1.3D-10, 3.7D-12, 1.8D-12, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.310813 3 C d -1 29 -0.310813 4 C d -1 - 843 -0.310813 81 C d -1 857 0.310813 82 C d -1 - 105 0.163491 11 N d 1 771 0.163491 74 N d 1 - 47 0.120406 7 C d -1 61 -0.120406 8 C d -1 - 811 -0.120406 77 C d -1 825 0.120406 78 C d -1 - - Vector 566 Occ=0.000000D+00 E= 1.520433D+00 Symmetry=au - MO Center= -1.9D-10, -5.7D-11, -1.1D-13, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 0.180535 28 N d -1 603 -0.180535 57 N d -1 - 311 -0.169776 31 C d -1 325 -0.169776 32 C d -1 - 547 0.169776 53 C d -1 561 0.169776 54 C d -1 - 75 0.158370 9 C d -1 89 0.158370 10 C d -1 - 783 -0.158370 75 C d -1 797 -0.158370 76 C d -1 - - Vector 567 Occ=0.000000D+00 E= 1.520528D+00 Symmetry=b3g - MO Center= -1.2D-11, -5.5D-11, -5.9D-13, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 0.178353 28 N d -1 603 0.178353 57 N d -1 - 311 -0.169128 31 C d -1 325 -0.169128 32 C d -1 - 547 -0.169128 53 C d -1 561 -0.169128 54 C d -1 - 75 0.158155 9 C d -1 89 0.158155 10 C d -1 - 783 0.158155 75 C d -1 797 0.158155 76 C d -1 - - Vector 568 Occ=0.000000D+00 E= 1.539280D+00 Symmetry=b1g - MO Center= 3.2D-07, 1.1D-08, -4.0D-12, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 168 1.861314 18 H s 170 -1.861314 19 H s - 696 -1.861314 66 H s 698 1.861314 67 H s - 178 -1.644255 20 N py 192 -1.644255 21 N py - 674 1.644255 64 N py 688 1.644255 65 N py - 176 1.325991 20 N s 190 -1.325991 21 N s - - Vector 569 Occ=0.000000D+00 E= 1.539822D+00 Symmetry=b2u - MO Center= -3.2D-07, 2.4D-10, -3.5D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 168 1.961112 18 H s 170 -1.961112 19 H s - 696 1.961112 66 H s 698 -1.961112 67 H s - 178 -1.783095 20 N py 192 -1.783095 21 N py - 674 -1.783095 64 N py 688 -1.783095 65 N py - 176 1.377681 20 N s 190 -1.377681 21 N s - - Vector 570 Occ=0.000000D+00 E= 1.541741D+00 Symmetry=b3u - MO Center= 1.5D-10, -1.1D-08, 6.4D-13, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.797590 29 C s 292 2.797590 30 C s - 570 -2.797590 55 C s 584 -2.797590 56 C s - 232 -1.896125 24 C s 246 -1.896126 25 C s - 616 1.896125 60 C s 630 1.896126 61 C s - 70 1.667127 9 C s 84 1.667127 10 C s - - Vector 571 Occ=0.000000D+00 E= 1.543110D+00 Symmetry=ag - MO Center= -3.9D-10, -1.0D-11, -1.6D-12, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.203714 29 C s 292 2.203714 30 C s - 570 2.203714 55 C s 584 2.203714 56 C s - 70 1.879777 9 C s 84 1.879777 10 C s - 778 1.879777 75 C s 792 1.879777 76 C s - 232 -1.659023 24 C s 246 -1.659023 25 C s - - Vector 572 Occ=0.000000D+00 E= 1.543136D+00 Symmetry=b2g - MO Center= 1.3D-08, -1.4D-10, -3.8D-12, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 343 0.240326 35 C d -1 357 -0.240326 36 C d -1 - 515 -0.240326 49 C d -1 529 0.240326 50 C d -1 - 271 -0.170101 28 N d 1 605 -0.170101 57 N d 1 - 399 0.166492 39 C d -1 413 -0.166492 40 C d -1 - 459 -0.166492 45 C d -1 473 0.166492 46 C d -1 - - Vector 573 Occ=0.000000D+00 E= 1.553531D+00 Symmetry=b1g - MO Center= 1.4D-09, 4.9D-10, 4.8D-13, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 395 2.920157 39 C px 409 -2.920157 40 C px - 455 2.920157 45 C px 469 -2.920157 46 C px - 278 2.675757 29 C s 292 -2.675757 30 C s - 570 -2.675757 55 C s 584 2.675757 56 C s - 394 1.866503 39 C s 408 -1.866503 40 C s - - Vector 574 Occ=0.000000D+00 E= 1.554387D+00 Symmetry=b1u - MO Center= -4.4D-09, -4.7D-10, -2.6D-13, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 0.277343 28 N d 1 605 -0.277343 57 N d 1 - 311 -0.180811 31 C d -1 325 0.180811 32 C d -1 - 547 -0.180811 53 C d -1 561 0.180811 54 C d -1 - 399 -0.176848 39 C d -1 413 0.176848 40 C d -1 - 459 -0.176848 45 C d -1 473 0.176848 46 C d -1 - - Vector 575 Occ=0.000000D+00 E= 1.570474D+00 Symmetry=b2g - MO Center= -3.7D-09, -4.2D-09, 4.4D-13, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 0.262408 28 N d 1 605 0.262408 57 N d 1 - 371 -0.168368 37 N d -1 385 0.168368 38 N d -1 - 487 0.168368 47 N d -1 501 -0.168368 48 N d -1 - 311 -0.163357 31 C d -1 325 0.163357 32 C d -1 - 547 0.163357 53 C d -1 561 -0.163357 54 C d -1 - - Vector 576 Occ=0.000000D+00 E= 1.571415D+00 Symmetry=au - MO Center= -8.9D-12, 4.2D-09, -2.5D-13, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.169963 7 C d -1 61 0.169963 8 C d -1 - 811 -0.169963 77 C d -1 825 -0.169963 78 C d -1 - 75 -0.167360 9 C d -1 89 -0.167360 10 C d -1 - 783 0.167360 75 C d -1 797 0.167360 76 C d -1 - 103 -0.159599 11 N d -1 769 0.159599 74 N d -1 - - Vector 577 Occ=0.000000D+00 E= 1.571430D+00 Symmetry=b3g - MO Center= -1.9D-13, 4.2D-10, 1.9D-13, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.169900 7 C d -1 61 0.169900 8 C d -1 - 811 0.169900 77 C d -1 825 0.169900 78 C d -1 - 75 -0.167296 9 C d -1 89 -0.167296 10 C d -1 - 783 -0.167296 75 C d -1 797 -0.167296 76 C d -1 - 103 -0.159550 11 N d -1 769 -0.159550 74 N d -1 - - Vector 578 Occ=0.000000D+00 E= 1.584023D+00 Symmetry=b1g - MO Center= -1.6D-09, 2.6D-10, -1.9D-12, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 -4.659021 29 C s 292 4.659021 30 C s - 570 4.659021 55 C s 584 -4.659021 56 C s - 70 4.330053 9 C s 84 -4.330053 10 C s - 778 -4.330053 75 C s 792 4.330053 76 C s - 232 3.350738 24 C s 246 -3.350738 25 C s - - Vector 579 Occ=0.000000D+00 E= 1.585234D+00 Symmetry=b2u - MO Center= -7.2D-09, -2.8D-08, 1.6D-12, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 3.303346 14 C s 130 -3.303346 15 C s - 732 3.303346 70 C s 746 -3.303346 71 C s - 70 -2.794926 9 C s 84 2.794926 10 C s - 778 -2.794926 75 C s 792 2.794926 76 C s - 232 -2.625976 24 C s 246 2.625976 25 C s - - Vector 580 Occ=0.000000D+00 E= 1.591308D+00 Symmetry=b1u - MO Center= -6.0D-09, -1.4D-10, -5.5D-12, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 399 0.286545 39 C d -1 413 -0.286545 40 C d -1 - 459 0.286545 45 C d -1 473 -0.286545 46 C d -1 - 343 0.160802 35 C d -1 357 -0.160802 36 C d -1 - 429 -0.161513 42 C d -1 443 0.161513 43 C d -1 - 515 0.160802 49 C d -1 529 -0.160802 50 C d -1 - - Vector 581 Occ=0.000000D+00 E= 1.594398D+00 Symmetry=b2u - MO Center= -5.1D-11, 8.0D-10, -1.9D-13, r^2= 8.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 5.621970 9 C s 84 -5.621970 10 C s - 778 5.621970 75 C s 792 -5.621970 76 C s - 42 -3.768655 7 C s 56 3.768655 8 C s - 806 -3.768655 77 C s 820 3.768655 78 C s - 278 -3.561054 29 C s 292 3.561054 30 C s - - Vector 582 Occ=0.000000D+00 E= 1.596567D+00 Symmetry=ag - MO Center= 6.3D-08, 2.5D-08, 1.1D-11, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 -3.487207 29 C s 292 -3.487207 30 C s - 570 -3.487207 55 C s 584 -3.487207 56 C s - 70 3.341487 9 C s 84 3.341487 10 C s - 778 3.341487 75 C s 792 3.341487 76 C s - 116 -2.760517 14 C s 130 -2.760517 15 C s - - Vector 583 Occ=0.000000D+00 E= 1.597330D+00 Symmetry=b1g - MO Center= 8.6D-08, -1.2D-09, 2.8D-11, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 4.419048 9 C s 84 -4.419047 10 C s - 778 -4.419047 75 C s 792 4.419048 76 C s - 42 -3.953729 7 C s 56 3.953729 8 C s - 806 3.953729 77 C s 820 -3.953729 78 C s - 44 2.477468 7 C py 58 2.477468 8 C py - - Vector 584 Occ=0.000000D+00 E= 1.600026D+00 Symmetry=b3u - MO Center= -5.0D-08, -8.2D-10, 3.5D-12, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 3.762256 9 C s 84 3.762256 10 C s - 778 -3.762256 75 C s 792 -3.762256 76 C s - 278 -3.277278 29 C s 292 -3.277278 30 C s - 570 3.277278 55 C s 584 3.277278 56 C s - 116 -3.170011 14 C s 130 -3.170011 15 C s - - Vector 585 Occ=0.000000D+00 E= 1.604727D+00 Symmetry=b2u - MO Center= -1.0D-07, 1.2D-09, 7.8D-11, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 4.161384 29 C s 292 -4.161384 30 C s - 570 4.161384 55 C s 584 -4.161384 56 C s - 232 -2.472188 24 C s 246 2.472188 25 C s - 616 -2.472188 60 C s 630 2.472188 61 C s - 307 2.288458 31 C px 321 -2.288458 32 C px - - Vector 586 Occ=0.000000D+00 E= 1.616762D+00 Symmetry=b2g - MO Center= -1.2D-11, 2.9D-13, 3.2D-12, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 181 0.204291 20 N d -1 195 -0.204291 21 N d -1 - 677 -0.204291 64 N d -1 691 0.204291 65 N d -1 - 149 0.162924 16 C d -1 163 -0.162924 17 C d -1 - 709 -0.162924 68 C d -1 723 0.162924 69 C d -1 - 151 -0.159634 16 C d 1 165 -0.159634 17 C d 1 - - Vector 587 Occ=0.000000D+00 E= 1.617326D+00 Symmetry=b1u - MO Center= 2.5D-10, -1.4D-12, -1.2D-13, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 181 0.200650 20 N d -1 195 -0.200650 21 N d -1 - 677 0.200650 64 N d -1 691 -0.200650 65 N d -1 - 149 0.159356 16 C d -1 163 -0.159356 17 C d -1 - 709 0.159356 68 C d -1 723 -0.159356 69 C d -1 - 151 -0.155649 16 C d 1 165 -0.155649 17 C d 1 - - Vector 588 Occ=0.000000D+00 E= 1.623578D+00 Symmetry=au - MO Center= 1.9D-12, 3.5D-11, -2.0D-11, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 181 0.238560 20 N d -1 195 0.238560 21 N d -1 - 677 -0.238560 64 N d -1 691 -0.238560 65 N d -1 - 211 0.168687 22 C d 1 225 -0.168687 23 C d 1 - 651 0.168687 62 C d 1 665 -0.168687 63 C d 1 - 151 -0.167522 16 C d 1 165 0.167522 17 C d 1 - - Vector 589 Occ=0.000000D+00 E= 1.623580D+00 Symmetry=b3g - MO Center= -1.1D-12, 9.8D-11, -7.2D-11, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 181 0.238568 20 N d -1 195 0.238568 21 N d -1 - 677 0.238568 64 N d -1 691 0.238568 65 N d -1 - 211 0.168685 22 C d 1 225 -0.168685 23 C d 1 - 651 -0.168685 62 C d 1 665 0.168685 63 C d 1 - 151 -0.167523 16 C d 1 165 0.167523 17 C d 1 - - Vector 590 Occ=0.000000D+00 E= 1.625269D+00 Symmetry=b1g - MO Center= 1.4D-08, -5.0D-10, 1.1D-12, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 3.933663 39 C py 410 3.933663 40 C py - 456 -3.933663 45 C py 470 -3.933663 46 C py - 395 2.924576 39 C px 409 -2.924576 40 C px - 455 2.924576 45 C px 469 -2.924576 46 C px - 307 -2.441547 31 C px 321 2.441547 32 C px - - Vector 591 Occ=0.000000D+00 E= 1.636934D+00 Symmetry=ag - MO Center= -3.1D-08, -1.6D-10, -7.9D-11, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 5.867320 42 C s 438 5.867320 43 C s - 394 -3.578816 39 C s 408 -3.578816 40 C s - 454 -3.578816 45 C s 468 -3.578816 46 C s - 426 2.392721 42 C py 440 -2.392721 43 C py - 70 -1.913166 9 C s 84 -1.913166 10 C s - - Vector 592 Occ=0.000000D+00 E= 1.637249D+00 Symmetry=b2g - MO Center= -3.9D-11, 7.3D-13, -1.7D-12, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 0.291858 11 N d 1 771 0.291858 74 N d 1 - 15 -0.210275 3 C d -1 29 0.210275 4 C d -1 - 843 0.210275 81 C d -1 857 -0.210275 82 C d -1 - 17 0.196825 3 C d 1 31 0.196825 4 C d 1 - 845 0.196825 81 C d 1 859 0.196825 82 C d 1 - - Vector 593 Occ=0.000000D+00 E= 1.637256D+00 Symmetry=b1u - MO Center= -3.6D-11, 3.7D-13, 7.8D-11, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 0.291651 11 N d 1 771 -0.291651 74 N d 1 - 15 -0.210116 3 C d -1 29 0.210116 4 C d -1 - 843 -0.210116 81 C d -1 857 0.210116 82 C d -1 - 17 0.196636 3 C d 1 31 0.196636 4 C d 1 - 845 -0.196636 81 C d 1 859 -0.196636 82 C d 1 - - Vector 594 Occ=0.000000D+00 E= 1.675590D+00 Symmetry=b3u - MO Center= 8.9D-09, 4.7D-11, 8.7D-13, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 3.567500 9 C s 84 3.567500 10 C s - 778 -3.567500 75 C s 792 -3.567500 76 C s - 117 2.036067 14 C px 131 2.036067 15 C px - 733 2.036067 70 C px 747 2.036067 71 C px - 366 1.944588 37 N s 380 1.944588 38 N s - - Vector 595 Occ=0.000000D+00 E= 1.678218D+00 Symmetry=ag - MO Center= -6.1D-09, 5.4D-09, -1.1D-12, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 3.588358 9 C s 84 3.588358 10 C s - 778 3.588358 75 C s 792 3.588359 76 C s - 117 2.006211 14 C px 131 2.006211 15 C px - 733 -2.006211 70 C px 747 -2.006211 71 C px - 118 -1.736010 14 C py 132 1.736010 15 C py - - Vector 596 Occ=0.000000D+00 E= 1.687832D+00 Symmetry=b1g - MO Center= 8.1D-09, 4.5D-10, 6.0D-16, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 4.045070 9 C s 84 -4.045070 10 C s - 778 -4.045070 75 C s 792 4.045070 76 C s - 117 2.916565 14 C px 131 -2.916565 15 C px - 733 2.916565 70 C px 747 -2.916565 71 C px - 233 -2.134869 24 C px 247 2.134869 25 C px - - Vector 597 Occ=0.000000D+00 E= 1.689180D+00 Symmetry=b2u - MO Center= 4.6D-09, -5.9D-09, -2.5D-13, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 3.575995 9 C s 84 -3.575995 10 C s - 778 3.575995 75 C s 792 -3.575995 76 C s - 117 2.598277 14 C px 131 -2.598277 15 C px - 733 -2.598277 70 C px 747 2.598277 71 C px - 233 -2.493926 24 C px 247 2.493926 25 C px - - Vector 598 Occ=0.000000D+00 E= 1.701174D+00 Symmetry=b3u - MO Center= 2.2D-08, -1.3D-10, 5.2D-13, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.151675 29 C s 292 2.151675 30 C s - 570 -2.151675 55 C s 584 -2.151675 56 C s - 366 -1.751819 37 N s 380 -1.751819 38 N s - 482 1.751819 47 N s 496 1.751819 48 N s - 233 -1.386891 24 C px 234 -1.382184 24 C py - - Vector 599 Occ=0.000000D+00 E= 1.728140D+00 Symmetry=ag - MO Center= -1.2D-09, 2.1D-10, -8.0D-13, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.646216 42 C s 438 1.646216 43 C s - 176 1.526815 20 N s 190 1.526815 21 N s - 672 1.526815 64 N s 686 1.526815 65 N s - 366 -1.352015 37 N s 380 -1.352015 38 N s - 482 -1.352015 47 N s 496 -1.352015 48 N s - - Vector 600 Occ=0.000000D+00 E= 1.732053D+00 Symmetry=b2u - MO Center= -3.0D-09, -2.0D-10, 1.2D-13, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 5.050655 3 C s 24 -5.050655 4 C s - 838 5.050655 81 C s 852 -5.050655 82 C s - 144 4.875090 16 C s 158 -4.875090 17 C s - 704 4.875090 68 C s 718 -4.875090 69 C s - 204 -4.634687 22 C s 218 4.634687 23 C s - - Vector 601 Occ=0.000000D+00 E= 1.736183D+00 Symmetry=b1g - MO Center= -1.4D-09, 3.3D-10, 1.5D-13, r^2= 9.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 5.615129 3 C s 24 -5.615129 4 C s - 838 -5.615129 81 C s 852 5.615129 82 C s - 204 -4.762044 22 C s 218 4.762044 23 C s - 644 4.762044 62 C s 658 -4.762044 63 C s - 144 4.694279 16 C s 158 -4.694279 17 C s - - Vector 602 Occ=0.000000D+00 E= 1.745780D+00 Symmetry=b3u - MO Center= -1.2D-06, 7.9D-10, -3.4D-13, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 -3.600370 22 C s 218 -3.600370 23 C s - 644 3.600369 62 C s 658 3.600369 63 C s - 144 3.536683 16 C s 158 3.536683 17 C s - 704 -3.536682 68 C s 718 -3.536682 69 C s - 117 -2.497189 14 C px 131 -2.497189 15 C px - - Vector 603 Occ=0.000000D+00 E= 1.746003D+00 Symmetry=ag - MO Center= 1.1D-06, 2.0D-10, -5.8D-13, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 3.965083 16 C s 158 3.965083 17 C s - 704 3.965084 68 C s 718 3.965084 69 C s - 204 -3.832675 22 C s 218 -3.832675 23 C s - 644 -3.832675 62 C s 658 -3.832675 63 C s - 117 -2.498401 14 C px 131 -2.498401 15 C px - - Vector 604 Occ=0.000000D+00 E= 1.766393D+00 Symmetry=b3u - MO Center= -4.1D-09, 2.0D-10, 1.5D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 3.686646 16 C s 158 3.686646 17 C s - 704 -3.686646 68 C s 718 -3.686646 69 C s - 204 -3.412264 22 C s 218 -3.412264 23 C s - 644 3.412264 62 C s 658 3.412264 63 C s - 118 2.411648 14 C py 132 -2.411648 15 C py - - Vector 605 Occ=0.000000D+00 E= 1.773110D+00 Symmetry=ag - MO Center= -9.5D-11, 9.8D-11, -2.0D-13, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 -3.485341 22 C s 218 -3.485341 23 C s - 644 -3.485341 62 C s 658 -3.485341 63 C s - 144 3.303881 16 C s 158 3.303881 17 C s - 704 3.303881 68 C s 718 3.303881 69 C s - 424 3.118290 42 C s 438 3.118290 43 C s - - Vector 606 Occ=0.000000D+00 E= 1.779101D+00 Symmetry=b2u - MO Center= 1.9D-08, -2.3D-09, -1.8D-12, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 5.423489 3 C s 24 -5.423489 4 C s - 838 5.423489 81 C s 852 -5.423489 82 C s - 338 3.941367 35 C s 352 -3.941367 36 C s - 510 3.941367 49 C s 524 -3.941367 50 C s - 339 -2.763967 35 C px 353 2.763967 36 C px - - Vector 607 Occ=0.000000D+00 E= 1.788703D+00 Symmetry=b1g - MO Center= -2.8D-08, -3.1D-09, 2.4D-13, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.970006 3 C s 24 -4.970006 4 C s - 838 -4.970006 81 C s 852 4.970006 82 C s - 339 -3.289050 35 C px 353 3.289050 36 C px - 511 -3.289050 49 C px 525 3.289050 50 C px - 338 3.167749 35 C s 352 -3.167749 36 C s - - Vector 608 Occ=0.000000D+00 E= 1.800157D+00 Symmetry=b3u - MO Center= 6.0D-07, 5.8D-10, 1.7D-13, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 3.423823 28 N s 598 -3.423823 57 N s - 278 -2.421308 29 C s 292 -2.421308 30 C s - 570 2.421308 55 C s 584 2.421308 56 C s - 308 -2.317754 31 C py 322 2.317754 32 C py - 544 2.317755 53 C py 558 -2.317755 54 C py - - Vector 609 Occ=0.000000D+00 E= 1.804073D+00 Symmetry=ag - MO Center= -5.5D-07, 3.3D-09, 2.0D-13, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 2.958059 28 N s 598 2.958059 57 N s - 278 -2.868861 29 C s 292 -2.868861 30 C s - 570 -2.868860 55 C s 584 -2.868860 56 C s - 308 -2.618955 31 C py 322 2.618955 32 C py - 544 -2.618954 53 C py 558 2.618954 54 C py - - Vector 610 Occ=0.000000D+00 E= 1.808398D+00 Symmetry=b3u - MO Center= 2.5D-10, 3.1D-09, 2.3D-13, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.268239 11 N s 764 -3.268239 74 N s - 44 -2.649379 7 C py 58 2.649379 8 C py - 808 2.649379 77 C py 822 -2.649379 78 C py - 264 2.287305 28 N s 598 -2.287305 57 N s - 176 -2.146798 20 N s 190 -2.146798 21 N s - - Vector 611 Occ=0.000000D+00 E= 1.810399D+00 Symmetry=ag - MO Center= 2.5D-09, 6.3D-10, 6.2D-13, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.735384 11 N s 764 3.735384 74 N s - 264 3.024536 28 N s 598 3.024536 57 N s - 44 -2.606219 7 C py 58 2.606219 8 C py - 808 -2.606219 77 C py 822 2.606219 78 C py - 308 -2.190292 31 C py 322 2.190292 32 C py - - Vector 612 Occ=0.000000D+00 E= 1.816456D+00 Symmetry=ag - MO Center= -1.3D-08, -6.6D-09, 4.2D-13, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.777425 29 C s 292 2.777425 30 C s - 570 2.777425 55 C s 584 2.777425 56 C s - 424 2.386530 42 C s 438 2.386530 43 C s - 306 -2.343756 31 C s 320 -2.343756 32 C s - 542 -2.343756 53 C s 556 -2.343756 54 C s - - Vector 613 Occ=0.000000D+00 E= 1.828527D+00 Symmetry=b1g - MO Center= -2.0D-07, 7.9D-09, -4.2D-13, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 340 4.076526 35 C py 354 4.076526 36 C py - 512 -4.076526 49 C py 526 -4.076526 50 C py - 338 3.902290 35 C s 352 -3.902290 36 C s - 510 -3.902290 49 C s 524 3.902290 50 C s - 278 -3.501951 29 C s 292 3.501951 30 C s - - Vector 614 Occ=0.000000D+00 E= 1.831558D+00 Symmetry=b2u - MO Center= 2.0D-07, -7.8D-10, -9.9D-13, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 4.056536 20 N s 190 -4.056536 21 N s - 672 4.056536 64 N s 686 -4.056536 65 N s - 338 2.741716 35 C s 352 -2.741716 36 C s - 510 2.741717 49 C s 524 -2.741717 50 C s - 340 2.375941 35 C py 354 2.375941 36 C py - - Vector 615 Occ=0.000000D+00 E= 1.833401D+00 Symmetry=b3u - MO Center= -1.3D-08, -2.0D-09, 4.8D-13, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.299348 11 N s 764 -3.299348 74 N s - 144 2.864232 16 C s 158 2.864232 17 C s - 704 -2.864232 68 C s 718 -2.864232 69 C s - 204 -2.800667 22 C s 218 -2.800667 23 C s - 644 2.800667 62 C s 658 2.800667 63 C s - - Vector 616 Occ=0.000000D+00 E= 1.839912D+00 Symmetry=b1g - MO Center= 5.4D-10, -6.0D-12, 1.7D-13, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.185736 3 C s 24 -3.185736 4 C s - 838 -3.185736 81 C s 852 3.185736 82 C s - 278 3.134875 29 C s 292 -3.134875 30 C s - 570 -3.134875 55 C s 584 3.134875 56 C s - 340 -3.057820 35 C py 354 -3.057820 36 C py - - Vector 617 Occ=0.000000D+00 E= 1.843447D+00 Symmetry=b2u - MO Center= 3.4D-09, 7.2D-09, 1.5D-13, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 340 -3.929031 35 C py 354 -3.929031 36 C py - 512 -3.929031 49 C py 526 -3.929031 50 C py - 278 3.584096 29 C s 292 -3.584096 30 C s - 570 3.584096 55 C s 584 -3.584096 56 C s - 308 3.194799 31 C py 322 3.194799 32 C py - - Vector 618 Occ=0.000000D+00 E= 1.844628D+00 Symmetry=ag - MO Center= -2.9D-09, 3.8D-10, 4.3D-13, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 3.732916 28 N s 598 3.732916 57 N s - 98 -3.072429 11 N s 764 -3.072429 74 N s - 204 2.857828 22 C s 218 2.857828 23 C s - 644 2.857828 62 C s 658 2.857828 63 C s - 144 -2.805961 16 C s 158 -2.805961 17 C s - - Vector 619 Occ=0.000000D+00 E= 1.847015D+00 Symmetry=b3u - MO Center= -9.3D-09, 7.5D-10, -1.3D-13, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 2.539115 28 N s 598 -2.539115 57 N s - 232 -2.150961 24 C s 246 -2.150961 25 C s - 306 -2.161636 31 C s 320 -2.161636 32 C s - 542 2.161636 53 C s 556 2.161636 54 C s - 616 2.150961 60 C s 630 2.150961 61 C s - - Vector 620 Occ=0.000000D+00 E= 1.850831D+00 Symmetry=ag - MO Center= 7.3D-09, 7.6D-10, 1.3D-12, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.953446 42 C s 438 1.953446 43 C s - 264 1.413171 28 N s 598 1.413171 57 N s - 394 -1.361055 39 C s 408 -1.361055 40 C s - 454 -1.361055 45 C s 468 -1.361055 46 C s - 98 -1.301945 11 N s 764 -1.301945 74 N s - - Vector 621 Occ=0.000000D+00 E= 1.858744D+00 Symmetry=b3u - MO Center= -4.1D-09, -2.1D-09, 1.3D-12, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 1.521309 28 N s 598 -1.521309 57 N s - 308 -0.952117 31 C py 322 0.952117 32 C py - 544 0.952117 53 C py 558 -0.952117 54 C py - 117 -0.742775 14 C px 131 -0.742775 15 C px - 733 -0.742775 70 C px 747 -0.742775 71 C px - - Vector 622 Occ=0.000000D+00 E= 1.861402D+00 Symmetry=au - MO Center= 1.2D-08, 1.0D-11, -2.9D-12, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 341 0.494264 35 C pz 355 -0.494264 36 C pz - 513 -0.494264 49 C pz 527 0.494264 50 C pz - 309 -0.337041 31 C pz 323 0.337041 32 C pz - 545 0.337041 53 C pz 559 -0.337041 54 C pz - 373 -0.290692 37 N d 1 387 0.290692 38 N d 1 - - Vector 623 Occ=0.000000D+00 E= 1.867143D+00 Symmetry=b2u - MO Center= 8.6D-10, -9.7D-10, 6.7D-13, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 3.591766 35 C s 352 -3.591766 36 C s - 510 3.591766 49 C s 524 -3.591766 50 C s - 144 3.375226 16 C s 158 -3.375226 17 C s - 704 3.375226 68 C s 718 -3.375226 69 C s - 204 -3.214494 22 C s 218 3.214494 23 C s - - Vector 624 Occ=0.000000D+00 E= 1.874930D+00 Symmetry=b3g - MO Center= -1.1D-08, -2.8D-11, -2.9D-12, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 341 0.586527 35 C pz 355 -0.586527 36 C pz - 513 0.586527 49 C pz 527 -0.586527 50 C pz - 309 -0.414986 31 C pz 323 0.414986 32 C pz - 545 -0.414986 53 C pz 559 0.414986 54 C pz - 373 -0.242766 37 N d 1 387 0.242766 38 N d 1 - - Vector 625 Occ=0.000000D+00 E= 1.880694D+00 Symmetry=b1g - MO Center= 3.8D-09, -2.2D-09, 2.5D-12, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.393969 3 C s 24 -3.393969 4 C s - 838 -3.393969 81 C s 852 3.393969 82 C s - 204 3.371919 22 C s 218 -3.371919 23 C s - 644 -3.371919 62 C s 658 3.371919 63 C s - 395 3.211182 39 C px 409 -3.211182 40 C px - - Vector 626 Occ=0.000000D+00 E= 1.892953D+00 Symmetry=ag - MO Center= -3.9D-09, 3.1D-10, 5.6D-14, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 1.399378 16 C s 158 1.399378 17 C s - 704 1.399378 68 C s 718 1.399378 69 C s - 204 -1.343125 22 C s 218 -1.343125 23 C s - 644 -1.343125 62 C s 658 -1.343125 63 C s - 264 1.157697 28 N s 424 -1.153136 42 C s - - Vector 627 Occ=0.000000D+00 E= 1.893066D+00 Symmetry=b2u - MO Center= 2.9D-09, 6.0D-10, 1.3D-12, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 3.530361 42 C s 438 -3.530361 43 C s - 306 -3.152200 31 C s 320 3.152200 32 C s - 396 3.146368 39 C py 410 3.146368 40 C py - 456 3.146368 45 C py 470 3.146368 46 C py - 542 -3.152200 53 C s 556 3.152200 54 C s - - Vector 628 Occ=0.000000D+00 E= 1.893759D+00 Symmetry=b3u - MO Center= 4.9D-09, -5.9D-10, 2.5D-12, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 3.013179 29 C s 292 3.013179 30 C s - 570 -3.013179 55 C s 584 -3.013179 56 C s - 204 -2.552320 22 C s 218 -2.552320 23 C s - 644 2.552320 62 C s 658 2.552320 63 C s - 366 -2.115071 37 N s 380 -2.115071 38 N s - - Vector 629 Occ=0.000000D+00 E= 1.908550D+00 Symmetry=ag - MO Center= -1.6D-07, -4.7D-09, -8.0D-13, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.092683 29 C s 292 2.092683 30 C s - 570 2.092683 55 C s 584 2.092683 56 C s - 70 1.542165 9 C s 84 1.542165 10 C s - 778 1.542165 75 C s 792 1.542165 76 C s - 264 1.251839 28 N s 598 1.251839 57 N s - - Vector 630 Occ=0.000000D+00 E= 1.910334D+00 Symmetry=b3u - MO Center= 1.6D-07, -8.8D-11, 5.1D-13, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 1.799726 28 N s 598 -1.799726 57 N s - 70 1.588676 9 C s 84 1.588676 10 C s - 778 -1.588676 75 C s 792 -1.588676 76 C s - 278 1.340810 29 C s 292 1.340810 30 C s - 570 -1.340810 55 C s 584 -1.340810 56 C s - - Vector 631 Occ=0.000000D+00 E= 1.919163D+00 Symmetry=b1g - MO Center= -9.1D-08, 9.4D-09, 1.9D-11, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 4.011478 39 C py 410 4.011478 40 C py - 456 -4.011478 45 C py 470 -4.011478 46 C py - 366 3.149891 37 N s 380 -3.149891 38 N s - 482 -3.149891 47 N s 496 3.149891 48 N s - 278 2.523985 29 C s 292 -2.523985 30 C s - - Vector 632 Occ=0.000000D+00 E= 1.921033D+00 Symmetry=au - MO Center= -7.1D-10, -6.5D-10, -2.0D-11, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 397 0.441302 39 C pz 411 -0.441302 40 C pz - 457 -0.441302 45 C pz 471 0.441302 46 C pz - 431 -0.362313 42 C d 1 445 0.362313 43 C d 1 - 341 0.327733 35 C pz 355 -0.327733 36 C pz - 513 -0.327733 49 C pz 527 0.327733 50 C pz - - Vector 633 Occ=0.000000D+00 E= 1.926096D+00 Symmetry=b3u - MO Center= -2.3D-09, -1.0D-08, -2.9D-13, r^2= 8.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 2.155232 11 N s 764 -2.155232 74 N s - 176 1.496064 20 N s 190 1.496064 21 N s - 672 -1.496064 64 N s 686 -1.496064 65 N s - 233 1.036594 24 C px 247 1.036594 25 C px - 617 1.036594 60 C px 631 1.036594 61 C px - - Vector 634 Occ=0.000000D+00 E= 1.926318D+00 Symmetry=ag - MO Center= 6.4D-10, -3.8D-11, -2.9D-13, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 2.017199 11 N s 764 2.017199 74 N s - 176 1.413079 20 N s 190 1.413079 21 N s - 672 1.413079 64 N s 686 1.413079 65 N s - 116 -0.958399 14 C s 130 -0.958399 15 C s - 732 -0.958399 70 C s 746 -0.958399 71 C s - - Vector 635 Occ=0.000000D+00 E= 1.928039D+00 Symmetry=b2u - MO Center= 1.7D-07, 7.6D-11, -1.3D-12, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 2.462883 42 C s 438 -2.462883 43 C s - 396 1.831639 39 C py 410 1.831639 40 C py - 456 1.831639 45 C py 470 1.831639 46 C py - 366 -1.732580 37 N s 380 1.732580 38 N s - 482 -1.732580 47 N s 496 1.732580 48 N s - - Vector 636 Occ=0.000000D+00 E= 1.929629D+00 Symmetry=b1u - MO Center= 8.9D-08, -1.2D-10, -3.0D-12, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 309 0.313099 31 C pz 323 0.313099 32 C pz - 545 0.313099 53 C pz 559 0.313099 54 C pz - 281 -0.270349 29 C pz 295 -0.270349 30 C pz - 573 -0.270349 55 C pz 587 -0.270349 56 C pz - 235 0.245872 24 C pz 249 0.245872 25 C pz - - Vector 637 Occ=0.000000D+00 E= 1.933224D+00 Symmetry=b2g - MO Center= -8.9D-08, 6.4D-10, 6.5D-13, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 309 0.308126 31 C pz 323 0.308126 32 C pz - 545 -0.308126 53 C pz 559 -0.308126 54 C pz - 281 -0.272453 29 C pz 295 -0.272453 30 C pz - 573 0.272453 55 C pz 587 0.272453 56 C pz - 235 0.254206 24 C pz 249 0.254206 25 C pz - - Vector 638 Occ=0.000000D+00 E= 1.934450D+00 Symmetry=b1g - MO Center= -1.3D-07, -3.9D-09, -7.2D-13, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 4.474920 39 C py 410 4.474920 40 C py - 456 -4.474920 45 C py 470 -4.474920 46 C py - 425 -2.776894 42 C px 439 2.776894 43 C px - 338 -2.174036 35 C s 352 2.174036 36 C s - 510 2.174036 49 C s 524 -2.174036 50 C s - - Vector 639 Occ=0.000000D+00 E= 1.939749D+00 Symmetry=b2u - MO Center= 6.6D-08, -1.0D-09, -3.8D-13, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 4.659758 42 C s 438 -4.659758 43 C s - 366 -3.263898 37 N s 380 3.263898 38 N s - 482 -3.263898 47 N s 496 3.263898 48 N s - 339 3.220080 35 C px 353 -3.220080 36 C px - 511 -3.220080 49 C px 525 3.220080 50 C px - - Vector 640 Occ=0.000000D+00 E= 1.950411D+00 Symmetry=b1g - MO Center= -1.7D-08, 1.4D-09, -3.8D-13, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 5.068737 35 C px 353 -5.068737 36 C px - 511 5.068737 49 C px 525 -5.068737 50 C px - 338 -3.705585 35 C s 352 3.705585 36 C s - 510 3.705585 49 C s 524 -3.705585 50 C s - 366 -3.576526 37 N s 380 3.576526 38 N s - - Vector 641 Occ=0.000000D+00 E= 1.951964D+00 Symmetry=b2u - MO Center= 3.6D-09, 2.5D-09, 2.7D-17, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 178 -1.437288 20 N py 192 -1.437288 21 N py - 278 -1.434139 29 C s 292 1.434139 30 C s - 570 -1.434139 55 C s 584 1.434139 56 C s - 674 -1.437288 64 N py 688 -1.437288 65 N py - 10 1.372605 3 C s 24 -1.372605 4 C s - - Vector 642 Occ=0.000000D+00 E= 1.952693D+00 Symmetry=b1g - MO Center= -1.8D-08, -1.4D-08, 5.3D-13, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 1.294428 35 C px 353 -1.294428 36 C px - 511 1.294428 49 C px 525 -1.294428 50 C px - 10 1.258739 3 C s 24 -1.258739 4 C s - 838 -1.258739 81 C s 852 1.258739 82 C s - 366 -1.064893 37 N s 380 1.064893 38 N s - - Vector 643 Occ=0.000000D+00 E= 1.962681D+00 Symmetry=ag - MO Center= 1.3D-07, 2.0D-10, 9.3D-13, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 2.320839 28 N s 598 2.320839 57 N s - 308 -1.854062 31 C py 322 1.854062 32 C py - 366 1.860894 37 N s 380 1.860894 38 N s - 482 1.860894 47 N s 496 1.860894 48 N s - 544 -1.854062 53 C py 558 1.854062 54 C py - - Vector 644 Occ=0.000000D+00 E= 1.966749D+00 Symmetry=b3u - MO Center= -1.6D-07, 2.3D-09, -2.3D-12, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 1.801073 11 N s 764 -1.801073 74 N s - 264 -1.660035 28 N s 598 1.660035 57 N s - 366 -1.622301 37 N s 380 -1.622301 38 N s - 482 1.622301 47 N s 496 1.622301 48 N s - 117 1.539231 14 C px 131 1.539231 15 C px - - Vector 645 Occ=0.000000D+00 E= 1.970357D+00 Symmetry=b1u - MO Center= 1.7D-07, -1.3D-09, -2.1D-12, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.277465 7 C pz 59 0.277465 8 C pz - 809 0.277465 77 C pz 823 0.277465 78 C pz - 73 -0.272094 9 C pz 87 -0.272094 10 C pz - 781 -0.272094 75 C pz 795 -0.272094 76 C pz - 119 0.259314 14 C pz 133 0.259314 15 C pz - - Vector 646 Occ=0.000000D+00 E= 1.972787D+00 Symmetry=b3g - MO Center= 1.1D-08, 5.6D-10, 8.6D-12, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 397 0.559312 39 C pz 411 -0.559312 40 C pz - 457 0.559312 45 C pz 471 -0.559312 46 C pz - 427 -0.432255 42 C pz 441 0.432255 43 C pz - 429 -0.397460 42 C d -1 443 -0.397460 43 C d -1 - 369 -0.224208 37 N pz 383 0.224208 38 N pz - - Vector 647 Occ=0.000000D+00 E= 1.973495D+00 Symmetry=b2g - MO Center= -1.7D-07, -1.1D-09, -2.0D-12, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.278462 7 C pz 59 0.278462 8 C pz - 809 -0.278462 77 C pz 823 -0.278462 78 C pz - 73 -0.267165 9 C pz 87 -0.267165 10 C pz - 781 0.267165 75 C pz 795 0.267165 76 C pz - 119 0.247906 14 C pz 133 0.247906 15 C pz - - Vector 648 Occ=0.000000D+00 E= 1.977246D+00 Symmetry=ag - MO Center= -7.4D-08, 8.8D-10, -3.0D-12, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 2.546277 28 N s 598 2.546277 57 N s - 98 1.815136 11 N s 764 1.815136 74 N s - 233 -1.685101 24 C px 247 -1.685101 25 C px - 617 1.685101 60 C px 631 1.685101 61 C px - 306 -1.484237 31 C s 320 -1.484237 32 C s - - Vector 649 Occ=0.000000D+00 E= 1.981831D+00 Symmetry=b2u - MO Center= -1.1D-08, -1.3D-09, -2.9D-11, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 8.248916 42 C s 438 -8.248916 43 C s - 394 -6.594769 39 C s 408 6.594769 40 C s - 454 -6.594770 45 C s 468 6.594769 46 C s - 395 -5.297047 39 C px 409 5.297047 40 C px - 455 5.297047 45 C px 469 -5.297047 46 C px - - Vector 650 Occ=0.000000D+00 E= 1.983719D+00 Symmetry=b3u - MO Center= 1.1D-07, 1.4D-08, 5.6D-13, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 3.257612 28 N s 598 -3.257612 57 N s - 308 -1.879890 31 C py 322 1.879889 32 C py - 544 1.879889 53 C py 558 -1.879890 54 C py - 98 1.605039 11 N s 764 -1.605039 74 N s - 233 -1.466365 24 C px 247 -1.466365 25 C px - - Vector 651 Occ=0.000000D+00 E= 1.983866D+00 Symmetry=au - MO Center= -1.1D-08, 1.0D-09, -3.8D-12, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.308452 14 C pz 133 -0.308452 15 C pz - 735 -0.308452 70 C pz 749 0.308452 71 C pz - 77 0.279651 9 C d 1 91 -0.279651 10 C d 1 - 785 0.279651 75 C d 1 799 -0.279651 76 C d 1 - 73 -0.239537 9 C pz 87 0.239537 10 C pz - - Vector 652 Occ=0.000000D+00 E= 1.986933D+00 Symmetry=b3g - MO Center= 3.4D-10, 4.5D-10, 3.9D-11, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 397 0.384839 39 C pz 411 -0.384839 40 C pz - 457 0.384839 45 C pz 471 -0.384839 46 C pz - 427 -0.299474 42 C pz 441 0.299474 43 C pz - 429 -0.278825 42 C d -1 443 -0.278825 43 C d -1 - 119 0.264523 14 C pz 133 -0.264523 15 C pz - - Vector 653 Occ=0.000000D+00 E= 1.988142D+00 Symmetry=b1g - MO Center= 2.9D-08, 3.4D-10, 6.0D-13, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.426215 3 C s 24 -1.426215 4 C s - 838 -1.426215 81 C s 852 1.426215 82 C s - 338 -1.279825 35 C s 352 1.279825 36 C s - 510 1.279825 49 C s 524 -1.279825 50 C s - 366 1.183000 37 N s 380 -1.183000 38 N s - - Vector 654 Occ=0.000000D+00 E= 1.989030D+00 Symmetry=b2u - MO Center= 1.5D-09, -8.6D-10, -6.5D-12, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 -7.170409 42 C s 438 7.170409 43 C s - 394 6.911403 39 C s 408 -6.911403 40 C s - 454 6.911403 45 C s 468 -6.911403 46 C s - 426 -4.589687 42 C py 440 -4.589687 43 C py - 395 4.105155 39 C px 409 -4.105155 40 C px - - Vector 655 Occ=0.000000D+00 E= 2.006901D+00 Symmetry=b2u - MO Center= 2.4D-07, 5.1D-09, -4.7D-12, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 2.479517 39 C s 408 -2.479517 40 C s - 454 2.479518 45 C s 468 -2.479518 46 C s - 424 -2.352117 42 C s 438 2.352117 43 C s - 278 -2.187944 29 C s 292 2.187944 30 C s - 570 -2.187944 55 C s 584 2.187944 56 C s - - Vector 656 Occ=0.000000D+00 E= 2.010226D+00 Symmetry=b1g - MO Center= -2.4D-07, 3.1D-09, 5.9D-13, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.130469 29 C s 292 -2.130469 30 C s - 570 -2.130469 55 C s 584 2.130469 56 C s - 308 1.782073 31 C py 322 1.782073 32 C py - 544 -1.782073 53 C py 558 -1.782073 54 C py - 10 -1.759317 3 C s 24 1.759317 4 C s - - Vector 657 Occ=0.000000D+00 E= 2.032529D+00 Symmetry=b1u - MO Center= 3.1D-08, 8.2D-10, -3.1D-11, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 429 0.258745 42 C d -1 443 -0.258745 43 C d -1 - 235 -0.230807 24 C pz 249 -0.230807 25 C pz - 619 -0.230807 60 C pz 633 -0.230807 61 C pz - 285 0.227076 29 C d 1 299 0.227076 30 C d 1 - 577 -0.227076 55 C d 1 591 -0.227076 56 C d 1 - - Vector 658 Occ=0.000000D+00 E= 2.034659D+00 Symmetry=ag - MO Center= 4.7D-08, -8.7D-11, 4.6D-11, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 1.347704 37 N s 380 1.347704 38 N s - 482 1.347704 47 N s 496 1.347704 48 N s - 264 1.291164 28 N s 598 1.291164 57 N s - 308 -1.157871 31 C py 322 1.157871 32 C py - 544 -1.157871 53 C py 558 1.157871 54 C py - - Vector 659 Occ=0.000000D+00 E= 2.038174D+00 Symmetry=b3u - MO Center= 3.7D-07, -2.1D-09, 2.9D-11, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 1.721482 11 N s 764 -1.721482 74 N s - 71 1.389146 9 C px 85 1.389146 10 C px - 779 1.389146 75 C px 793 1.389146 76 C px - 117 1.343482 14 C px 131 1.343482 15 C px - 733 1.343482 70 C px 747 1.343482 71 C px - - Vector 660 Occ=0.000000D+00 E= 2.039676D+00 Symmetry=ag - MO Center= -4.1D-07, -2.8D-09, -6.9D-12, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 1.461289 11 N s 764 1.461289 74 N s - 117 1.368739 14 C px 131 1.368739 15 C px - 733 -1.368739 70 C px 747 -1.368739 71 C px - 71 1.267424 9 C px 85 1.267424 10 C px - 779 -1.267424 75 C px 793 -1.267424 76 C px - - Vector 661 Occ=0.000000D+00 E= 2.039926D+00 Symmetry=b2g - MO Center= -2.1D-08, 1.2D-09, -2.4D-11, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 0.233575 11 N d 1 771 0.233575 74 N d 1 - 181 0.224249 20 N d -1 195 -0.224249 21 N d -1 - 677 -0.224249 64 N d -1 691 0.224249 65 N d -1 - 235 0.220564 24 C pz 249 0.220564 25 C pz - 285 -0.219663 29 C d 1 299 -0.219663 30 C d 1 - - Vector 662 Occ=0.000000D+00 E= 2.056065D+00 Symmetry=b3u - MO Center= 2.2D-07, -3.8D-10, 2.7D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 1.600522 11 N s 764 -1.600522 74 N s - 264 -1.430874 28 N s 598 1.430874 57 N s - 42 -1.070086 7 C s 56 -1.070086 8 C s - 806 1.070086 77 C s 820 1.070086 78 C s - 177 -0.798250 20 N px 191 -0.798250 21 N px - - Vector 663 Occ=0.000000D+00 E= 2.057970D+00 Symmetry=b3g - MO Center= -1.5D-11, -4.9D-10, -1.1D-12, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 285 -0.263068 29 C d 1 299 0.263068 30 C d 1 - 577 0.263068 55 C d 1 591 -0.263068 56 C d 1 - 235 0.256779 24 C pz 249 -0.256779 25 C pz - 619 0.256779 60 C pz 633 -0.256779 61 C pz - 209 -0.216734 22 C d -1 223 -0.216734 23 C d -1 - - Vector 664 Occ=0.000000D+00 E= 2.057984D+00 Symmetry=ag - MO Center= -1.9D-07, 1.1D-09, -2.0D-12, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 1.471257 28 N s 598 1.471257 57 N s - 98 -1.187601 11 N s 764 -1.187601 74 N s - 306 -0.888439 31 C s 320 -0.888439 32 C s - 542 -0.888439 53 C s 556 -0.888439 54 C s - 232 -0.772441 24 C s 246 -0.772441 25 C s - - Vector 665 Occ=0.000000D+00 E= 2.058378D+00 Symmetry=au - MO Center= -6.1D-10, -1.8D-09, 2.9D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 285 -0.264680 29 C d 1 299 0.264680 30 C d 1 - 577 -0.264680 55 C d 1 591 0.264680 56 C d 1 - 235 0.258747 24 C pz 249 -0.258747 25 C pz - 619 -0.258747 60 C pz 633 0.258747 61 C pz - 209 -0.217722 22 C d -1 223 -0.217722 23 C d -1 - - Vector 666 Occ=0.000000D+00 E= 2.058782D+00 Symmetry=b1u - MO Center= -6.4D-09, 4.4D-10, 1.9D-12, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 429 0.376674 42 C d -1 443 -0.376674 43 C d -1 - 427 0.249996 42 C pz 441 0.249996 43 C pz - 271 -0.215080 28 N d 1 605 0.215080 57 N d 1 - 267 0.212132 28 N pz 601 0.212132 57 N pz - 283 0.205002 29 C d -1 297 -0.205002 30 C d -1 - - Vector 667 Occ=0.000000D+00 E= 2.061006D+00 Symmetry=b3u - MO Center= -4.8D-09, 4.5D-10, -2.0D-12, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 1.087941 20 N s 190 1.087941 21 N s - 233 1.084517 24 C px 247 1.084517 25 C px - 617 1.084517 60 C px 631 1.084517 61 C px - 672 -1.087941 64 N s 686 -1.087941 65 N s - 204 0.982627 22 C s 218 0.982627 23 C s - - Vector 668 Occ=0.000000D+00 E= 2.061138D+00 Symmetry=b2u - MO Center= 1.6D-09, 2.5D-09, -3.4D-12, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 4.785310 42 C s 438 -4.785310 43 C s - 395 -3.333142 39 C px 409 3.333142 40 C px - 455 3.333142 45 C px 469 -3.333142 46 C px - 394 -3.225940 39 C s 408 3.225940 40 C s - 454 -3.225940 45 C s 468 3.225940 46 C s - - Vector 669 Occ=0.000000D+00 E= 2.064973D+00 Symmetry=b1g - MO Center= -1.5D-09, 2.0D-09, -9.9D-13, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 3.118527 35 C px 353 -3.118527 36 C px - 511 3.118527 49 C px 525 -3.118527 50 C px - 307 2.692087 31 C px 321 -2.692087 32 C px - 543 2.692087 53 C px 557 -2.692087 54 C px - 338 -2.648277 35 C s 352 2.648277 36 C s - - Vector 670 Occ=0.000000D+00 E= 2.072274D+00 Symmetry=ag - MO Center= -1.3D-08, 5.5D-11, -3.8D-14, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 1.373262 11 N s 764 1.373262 74 N s - 204 1.136828 22 C s 218 1.136828 23 C s - 644 1.136828 62 C s 658 1.136828 63 C s - 42 -1.061291 7 C s 56 -1.061291 8 C s - 806 -1.061291 77 C s 820 -1.061291 78 C s - - Vector 671 Occ=0.000000D+00 E= 2.081556D+00 Symmetry=b2u - MO Center= -2.2D-09, -7.6D-10, -6.6D-13, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 -5.070248 42 C s 438 5.070248 43 C s - 394 4.754174 39 C s 408 -4.754174 40 C s - 454 4.754174 45 C s 468 -4.754174 46 C s - 426 -3.594067 42 C py 440 -3.594067 43 C py - 395 3.360722 39 C px 409 -3.360722 40 C px - - Vector 672 Occ=0.000000D+00 E= 2.091292D+00 Symmetry=ag - MO Center= -7.7D-07, 1.6D-09, -6.3D-13, r^2= 9.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 1.458502 16 C s 158 1.458502 17 C s - 704 1.458502 68 C s 718 1.458502 69 C s - 118 1.094716 14 C py 132 -1.094716 15 C py - 734 1.094716 70 C py 748 -1.094716 71 C py - 278 1.048104 29 C s 292 1.048104 30 C s - - Vector 673 Occ=0.000000D+00 E= 2.091644D+00 Symmetry=b3u - MO Center= 7.3D-07, -2.8D-10, -5.2D-13, r^2= 9.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 1.450577 16 C s 158 1.450577 17 C s - 704 -1.450577 68 C s 718 -1.450577 69 C s - 118 1.144601 14 C py 132 -1.144601 15 C py - 734 -1.144601 70 C py 748 1.144601 71 C py - 117 -1.037001 14 C px 131 -1.037001 15 C px - - Vector 674 Occ=0.000000D+00 E= 2.097428D+00 Symmetry=b3u - MO Center= 1.0D-07, 5.3D-09, 1.9D-12, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 0.718408 20 N s 190 0.718408 21 N s - 672 -0.718408 64 N s 686 -0.718408 65 N s - 204 0.667067 22 C s 218 0.667067 23 C s - 644 -0.667067 62 C s 658 -0.667067 63 C s - 338 -0.627962 35 C s 352 -0.627962 36 C s - - Vector 675 Occ=0.000000D+00 E= 2.099831D+00 Symmetry=b1g - MO Center= 1.9D-07, -6.0D-09, 2.9D-13, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 -2.869705 31 C s 320 2.869705 32 C s - 542 2.869705 53 C s 556 -2.869705 54 C s - 278 2.634530 29 C s 292 -2.634530 30 C s - 570 -2.634530 55 C s 584 2.634530 56 C s - 339 -2.554430 35 C px 353 2.554430 36 C px - - Vector 676 Occ=0.000000D+00 E= 2.100783D+00 Symmetry=ag - MO Center= -5.1D-08, 3.6D-09, -1.1D-12, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 1.272346 35 C s 352 1.272346 36 C s - 510 1.272346 49 C s 524 1.272346 50 C s - 98 0.847402 11 N s 764 0.847402 74 N s - 278 0.800355 29 C s 292 0.800355 30 C s - 570 0.800355 55 C s 584 0.800355 56 C s - - Vector 677 Occ=0.000000D+00 E= 2.104354D+00 Symmetry=b2u - MO Center= -1.8D-07, -7.2D-09, 2.5D-13, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 2.631125 42 C s 438 -2.631125 43 C s - 306 -2.594894 31 C s 320 2.594894 32 C s - 542 -2.594894 53 C s 556 2.594894 54 C s - 278 2.576115 29 C s 292 -2.576115 30 C s - 570 2.576115 55 C s 584 -2.576115 56 C s - - Vector 678 Occ=0.000000D+00 E= 2.105982D+00 Symmetry=b2g - MO Center= 3.3D-07, 3.9D-09, -2.5D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 0.220331 11 N d 1 771 0.220331 74 N d 1 - 77 0.219152 9 C d 1 91 0.219152 10 C d 1 - 183 -0.218239 20 N d 1 197 -0.218239 21 N d 1 - 679 -0.218239 64 N d 1 693 -0.218239 65 N d 1 - 785 0.219152 75 C d 1 799 0.219152 76 C d 1 - - Vector 679 Occ=0.000000D+00 E= 2.107702D+00 Symmetry=b1u - MO Center= -3.3D-07, 3.0D-09, 1.2D-12, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 183 -0.225873 20 N d 1 197 -0.225873 21 N d 1 - 679 0.225873 64 N d 1 693 0.225873 65 N d 1 - 105 0.214096 11 N d 1 771 -0.214096 74 N d 1 - 149 -0.209793 16 C d -1 163 0.209793 17 C d -1 - 709 -0.209793 68 C d -1 723 0.209793 69 C d -1 - - Vector 680 Occ=0.000000D+00 E= 2.110468D+00 Symmetry=b3u - MO Center= -5.8D-09, -2.5D-10, -6.8D-13, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 1.536082 11 N s 764 -1.536082 74 N s - 264 1.315172 28 N s 598 -1.315172 57 N s - 279 -0.951356 29 C px 293 -0.951356 30 C px - 571 -0.951356 55 C px 585 -0.951356 56 C px - 117 0.886458 14 C px 131 0.886458 15 C px - - Vector 681 Occ=0.000000D+00 E= 2.122444D+00 Symmetry=b3g - MO Center= 2.3D-10, -3.1D-09, 1.2D-12, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 0.315773 11 N d -1 769 0.315773 74 N d -1 - 17 0.265291 3 C d 1 31 -0.265291 4 C d 1 - 845 -0.265291 81 C d 1 859 0.265291 82 C d 1 - 75 -0.244044 9 C d -1 89 -0.244044 10 C d -1 - 783 -0.244044 75 C d -1 797 -0.244044 76 C d -1 - - Vector 682 Occ=0.000000D+00 E= 2.122678D+00 Symmetry=au - MO Center= -1.6D-11, -3.0D-09, 8.5D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 0.315951 11 N d -1 769 -0.315951 74 N d -1 - 17 0.265149 3 C d 1 31 -0.265149 4 C d 1 - 845 0.265149 81 C d 1 859 -0.265149 82 C d 1 - 75 -0.243719 9 C d -1 89 -0.243719 10 C d -1 - 783 0.243719 75 C d -1 797 0.243719 76 C d -1 - - Vector 683 Occ=0.000000D+00 E= 2.125892D+00 Symmetry=ag - MO Center= -9.3D-09, 2.1D-09, -5.6D-13, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 1.204933 28 N s 598 1.204933 57 N s - 98 1.173594 11 N s 764 1.173594 74 N s - 424 -1.070807 42 C s 438 -1.070807 43 C s - 117 0.967557 14 C px 131 0.967557 15 C px - 733 -0.967557 70 C px 747 -0.967557 71 C px - - Vector 684 Occ=0.000000D+00 E= 2.142582D+00 Symmetry=b2g - MO Center= 1.8D-09, 8.4D-11, -2.3D-12, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 313 0.290853 31 C d 1 327 0.290853 32 C d 1 - 549 0.290853 53 C d 1 563 0.290853 54 C d 1 - 371 -0.271232 37 N d -1 385 0.271232 38 N d -1 - 487 0.271232 47 N d -1 501 -0.271232 48 N d -1 - 283 -0.235283 29 C d -1 297 0.235283 30 C d -1 - - Vector 685 Occ=0.000000D+00 E= 2.159891D+00 Symmetry=b1g - MO Center= 5.5D-10, 7.5D-09, 1.1D-13, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 1.450794 39 C py 410 1.450794 40 C py - 456 -1.450794 45 C py 470 -1.450794 46 C py - 340 -1.042814 35 C py 354 -1.042814 36 C py - 512 1.042814 49 C py 526 1.042814 50 C py - 425 -0.952010 42 C px 439 0.952010 43 C px - - Vector 686 Occ=0.000000D+00 E= 2.166682D+00 Symmetry=b3u - MO Center= 7.8D-09, -1.0D-08, 4.3D-13, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 1.721534 37 N s 380 1.721534 38 N s - 482 -1.721534 47 N s 496 -1.721534 48 N s - 264 1.237286 28 N s 598 -1.237286 57 N s - 338 -1.180258 35 C s 352 -1.180258 36 C s - 510 1.180258 49 C s 524 1.180258 50 C s - - Vector 687 Occ=0.000000D+00 E= 2.173596D+00 Symmetry=b2u - MO Center= -1.7D-08, 2.3D-09, -4.9D-14, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.421602 42 C s 438 -1.421602 43 C s - 395 -1.040331 39 C px 409 1.040331 40 C px - 455 1.040331 45 C px 469 -1.040331 46 C px - 366 -0.869446 37 N s 380 0.869446 38 N s - 482 -0.869446 47 N s 496 0.869446 48 N s - - Vector 688 Occ=0.000000D+00 E= 2.177094D+00 Symmetry=b1g - MO Center= 3.3D-08, 3.5D-09, 2.6D-13, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 1.199993 37 N s 380 -1.199993 38 N s - 482 -1.199993 47 N s 496 1.199993 48 N s - 278 1.091326 29 C s 292 -1.091326 30 C s - 570 -1.091326 55 C s 584 1.091326 56 C s - 306 -1.053441 31 C s 320 1.053441 32 C s - - Vector 689 Occ=0.000000D+00 E= 2.184735D+00 Symmetry=b2u - MO Center= 6.2D-07, -1.5D-09, 1.1D-12, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 -1.478633 31 C s 320 1.478633 32 C s - 542 -1.478633 53 C s 556 1.478633 54 C s - 278 1.366883 29 C s 292 -1.366883 30 C s - 570 1.366883 55 C s 584 -1.366883 56 C s - 339 -1.318857 35 C px 353 1.318857 36 C px - - Vector 690 Occ=0.000000D+00 E= 2.185723D+00 Symmetry=b1g - MO Center= -6.4D-07, 2.3D-09, 5.2D-16, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 0.814172 31 C s 320 -0.814172 32 C s - 339 0.816584 35 C px 353 -0.816584 36 C px - 511 0.816583 49 C px 525 -0.816583 50 C px - 542 -0.814172 53 C s 556 0.814172 54 C s - 10 0.797964 3 C s 24 -0.797964 4 C s - - Vector 691 Occ=0.000000D+00 E= 2.186931D+00 Symmetry=b3u - MO Center= 4.4D-08, -5.6D-09, 3.0D-13, r^2= 8.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 1.033576 24 C px 247 1.033576 25 C px - 617 1.033576 60 C px 631 1.033576 61 C px - 176 0.834193 20 N s 190 0.834193 21 N s - 672 -0.834193 64 N s 686 -0.834193 65 N s - 178 -0.634925 20 N py 192 0.634925 21 N py - - Vector 692 Occ=0.000000D+00 E= 2.190502D+00 Symmetry=ag - MO Center= -4.7D-08, -2.9D-09, -1.9D-12, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 0.956599 24 C px 247 0.956599 25 C px - 617 -0.956599 60 C px 631 -0.956599 61 C px - 176 0.929017 20 N s 190 0.929017 21 N s - 672 0.929017 64 N s 686 0.929017 65 N s - 178 -0.702275 20 N py 192 0.702275 21 N py - - Vector 693 Occ=0.000000D+00 E= 2.192209D+00 Symmetry=b3g - MO Center= 5.1D-08, -1.8D-10, -7.4D-13, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 0.262846 28 N d -1 603 0.262846 57 N d -1 - 283 -0.234728 29 C d -1 297 -0.234728 30 C d -1 - 575 -0.234728 55 C d -1 589 -0.234728 56 C d -1 - 345 -0.185446 35 C d 1 359 0.185446 36 C d 1 - 429 -0.184714 42 C d -1 443 -0.184714 43 C d -1 - - Vector 694 Occ=0.000000D+00 E= 2.195903D+00 Symmetry=au - MO Center= -5.1D-08, -4.2D-10, -1.4D-12, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 0.285850 28 N d -1 603 -0.285850 57 N d -1 - 343 0.238771 35 C d -1 357 0.238771 36 C d -1 - 515 -0.238771 49 C d -1 529 -0.238771 50 C d -1 - 283 -0.219323 29 C d -1 297 -0.219323 30 C d -1 - 575 0.219323 55 C d -1 589 0.219323 56 C d -1 - - Vector 695 Occ=0.000000D+00 E= 2.197050D+00 Symmetry=b1u - MO Center= -7.1D-10, -4.5D-10, 1.5D-12, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 313 0.335796 31 C d 1 327 0.335796 32 C d 1 - 549 -0.335796 53 C d 1 563 -0.335796 54 C d 1 - 429 0.224296 42 C d -1 443 -0.224296 43 C d -1 - 373 -0.174768 37 N d 1 387 -0.174768 38 N d 1 - 489 0.174768 47 N d 1 503 0.174768 48 N d 1 - - Vector 696 Occ=0.000000D+00 E= 2.224808D+00 Symmetry=b1g - MO Center= -4.4D-10, 2.2D-09, 1.5D-12, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 178 1.361001 20 N py 192 1.361001 21 N py - 233 -1.354436 24 C px 247 1.354436 25 C px - 617 -1.354436 60 C px 631 1.354436 61 C px - 674 -1.361001 64 N py 688 -1.361001 65 N py - 176 -0.985693 20 N s 190 0.985693 21 N s - - Vector 697 Occ=0.000000D+00 E= 2.224810D+00 Symmetry=b2u - MO Center= -6.4D-10, 2.3D-09, 2.1D-12, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 -1.370480 24 C px 247 1.370480 25 C px - 617 1.370480 60 C px 631 -1.370480 61 C px - 178 1.351952 20 N py 192 1.351952 21 N py - 674 1.351952 64 N py 688 1.351952 65 N py - 176 -0.972064 20 N s 190 0.972064 21 N s - - Vector 698 Occ=0.000000D+00 E= 2.234213D+00 Symmetry=b3u - MO Center= 2.4D-07, -2.4D-09, 5.5D-13, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 117 0.803938 14 C px 131 0.803938 15 C px - 733 0.803938 70 C px 747 0.803938 71 C px - 339 -0.688108 35 C px 353 -0.688108 36 C px - 511 -0.688108 49 C px 525 -0.688108 50 C px - 232 0.648839 24 C s 246 0.648839 25 C s - - Vector 699 Occ=0.000000D+00 E= 2.237141D+00 Symmetry=ag - MO Center= -2.5D-07, -8.4D-10, 8.5D-13, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 2.164367 42 C s 438 2.164367 43 C s - 306 -0.995857 31 C s 320 -0.995857 32 C s - 542 -0.995857 53 C s 556 -0.995857 54 C s - 264 -0.962122 28 N s 598 -0.962122 57 N s - 307 -0.945354 31 C px 321 -0.945354 32 C px - - Vector 700 Occ=0.000000D+00 E= 2.264862D+00 Symmetry=b2g - MO Center= 4.0D-08, -1.6D-08, 1.1D-12, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.267283 14 C d -1 135 -0.267283 15 C d -1 - 737 -0.267283 70 C d -1 751 0.267283 71 C d -1 - 49 0.247970 7 C d 1 63 0.247970 8 C d 1 - 813 0.247970 77 C d 1 827 0.247970 78 C d 1 - 237 0.232689 24 C d -1 251 -0.232689 25 C d -1 - - Vector 701 Occ=0.000000D+00 E= 2.266734D+00 Symmetry=au - MO Center= 3.3D-08, 1.5D-08, 2.7D-13, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 343 0.284288 35 C d -1 357 0.284288 36 C d -1 - 515 -0.284288 49 C d -1 529 -0.284288 50 C d -1 - 237 0.226491 24 C d -1 251 0.226491 25 C d -1 - 621 -0.226491 60 C d -1 635 -0.226491 61 C d -1 - 121 0.210946 14 C d -1 135 0.210946 15 C d -1 - - Vector 702 Occ=0.000000D+00 E= 2.268906D+00 Symmetry=b2u - MO Center= 6.8D-08, -8.5D-10, 2.2D-12, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.601978 29 C s 292 -2.601978 30 C s - 570 2.601978 55 C s 584 -2.601978 56 C s - 306 -2.236175 31 C s 320 2.236175 32 C s - 542 -2.236175 53 C s 556 2.236175 54 C s - 340 -1.284569 35 C py 354 -1.284569 36 C py - - Vector 703 Occ=0.000000D+00 E= 2.273546D+00 Symmetry=b1g - MO Center= -6.6D-08, 1.8D-09, -1.6D-12, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.235845 29 C s 292 -2.235845 30 C s - 570 -2.235845 55 C s 584 2.235845 56 C s - 306 -1.875320 31 C s 320 1.875320 32 C s - 542 1.875320 53 C s 556 -1.875320 54 C s - 44 1.091276 7 C py 58 1.091276 8 C py - - Vector 704 Occ=0.000000D+00 E= 2.273999D+00 Symmetry=b1u - MO Center= -3.9D-08, -7.7D-09, 7.6D-13, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.280543 7 C d 1 63 0.280543 8 C d 1 - 813 -0.280543 77 C d 1 827 -0.280543 78 C d 1 - 121 0.256117 14 C d -1 135 -0.256117 15 C d -1 - 737 0.256117 70 C d -1 751 -0.256117 71 C d -1 - 237 0.193456 24 C d -1 251 -0.193456 25 C d -1 - - Vector 705 Occ=0.000000D+00 E= 2.277748D+00 Symmetry=b3g - MO Center= -3.2D-08, 7.5D-09, -3.5D-12, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.247630 14 C d -1 135 0.247630 15 C d -1 - 237 0.248449 24 C d -1 251 0.248449 25 C d -1 - 621 0.248449 60 C d -1 635 0.248449 61 C d -1 - 737 0.247630 70 C d -1 751 0.247630 71 C d -1 - 343 0.236859 35 C d -1 357 0.236859 36 C d -1 - - Vector 706 Occ=0.000000D+00 E= 2.283463D+00 Symmetry=b3u - MO Center= 1.2D-09, -1.6D-10, 1.5D-12, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 1.700811 31 C s 320 1.700811 32 C s - 542 -1.700811 53 C s 556 -1.700811 54 C s - 339 0.892686 35 C px 353 0.892686 36 C px - 511 0.892686 49 C px 525 0.892686 50 C px - 278 -0.813026 29 C s 292 -0.813026 30 C s - - Vector 707 Occ=0.000000D+00 E= 2.302044D+00 Symmetry=b3g - MO Center= 1.4D-08, -7.1D-11, -5.7D-14, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 399 0.389046 39 C d -1 413 0.389046 40 C d -1 - 459 0.389046 45 C d -1 473 0.389046 46 C d -1 - 343 0.294748 35 C d -1 357 0.294748 36 C d -1 - 515 0.294748 49 C d -1 529 0.294748 50 C d -1 - 269 0.153318 28 N d -1 603 0.153318 57 N d -1 - - Vector 708 Occ=0.000000D+00 E= 2.304573D+00 Symmetry=ag - MO Center= -2.6D-07, -4.8D-09, 5.4D-13, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.792441 42 C s 438 1.792441 43 C s - 70 1.365586 9 C s 84 1.365586 10 C s - 778 1.365586 75 C s 792 1.365586 76 C s - 306 -1.153804 31 C s 320 -1.153804 32 C s - 542 -1.153804 53 C s 556 -1.153804 54 C s - - Vector 709 Occ=0.000000D+00 E= 2.305938D+00 Symmetry=b3u - MO Center= 2.7D-07, 3.1D-11, -4.8D-14, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 2.106733 9 C s 84 2.106733 10 C s - 778 -2.106733 75 C s 792 -2.106733 76 C s - 233 1.616313 24 C px 247 1.616313 25 C px - 617 1.616313 60 C px 631 1.616313 61 C px - 278 -1.565850 29 C s 292 -1.565850 30 C s - - Vector 710 Occ=0.000000D+00 E= 2.311850D+00 Symmetry=au - MO Center= -8.8D-09, -9.8D-10, -7.5D-13, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 183 0.233927 20 N d 1 197 -0.233927 21 N d 1 - 679 0.233927 64 N d 1 693 -0.233927 65 N d 1 - 121 -0.205396 14 C d -1 135 -0.205396 15 C d -1 - 737 0.205396 70 C d -1 751 0.205396 71 C d -1 - 211 0.190092 22 C d 1 225 -0.190092 23 C d 1 - - Vector 711 Occ=0.000000D+00 E= 2.313001D+00 Symmetry=ag - MO Center= 6.9D-08, -1.0D-10, 1.3D-13, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.508886 29 C s 292 2.508886 30 C s - 570 2.508886 55 C s 584 2.508886 56 C s - 70 -2.272801 9 C s 84 -2.272801 10 C s - 778 -2.272801 75 C s 792 -2.272801 76 C s - 306 -1.767430 31 C s 320 -1.767430 32 C s - - Vector 712 Occ=0.000000D+00 E= 2.317510D+00 Symmetry=b2g - MO Center= 7.4D-09, 4.1D-11, -3.5D-12, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 431 0.323264 42 C d 1 445 0.323264 43 C d 1 - 49 0.259179 7 C d 1 63 0.259179 8 C d 1 - 813 0.259179 77 C d 1 827 0.259179 78 C d 1 - 313 0.222660 31 C d 1 327 0.222660 32 C d 1 - 549 0.222660 53 C d 1 563 0.222660 54 C d 1 - - Vector 713 Occ=0.000000D+00 E= 2.324398D+00 Symmetry=b3u - MO Center= -7.4D-08, 6.9D-10, 3.6D-13, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.389668 29 C s 292 2.389668 30 C s - 570 -2.389668 55 C s 584 -2.389668 56 C s - 70 -1.944113 9 C s 84 -1.944113 10 C s - 778 1.944113 75 C s 792 1.944113 76 C s - 117 -1.418559 14 C px 131 -1.418559 15 C px - - Vector 714 Occ=0.000000D+00 E= 2.332710D+00 Symmetry=b3g - MO Center= 3.4D-09, -4.4D-09, -1.5D-12, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 183 0.259847 20 N d 1 197 -0.259847 21 N d 1 - 679 -0.259847 64 N d 1 693 0.259847 65 N d 1 - 399 -0.247406 39 C d -1 413 -0.247406 40 C d -1 - 459 -0.247406 45 C d -1 473 -0.247406 46 C d -1 - 151 0.240538 16 C d 1 165 -0.240538 17 C d 1 - - Vector 715 Occ=0.000000D+00 E= 2.335225D+00 Symmetry=b1u - MO Center= 9.6D-08, 1.6D-10, -1.0D-12, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.350253 7 C d 1 63 0.350253 8 C d 1 - 813 -0.350253 77 C d 1 827 -0.350253 78 C d 1 - 105 0.247226 11 N d 1 771 -0.247226 74 N d 1 - 237 -0.215902 24 C d -1 251 0.215902 25 C d -1 - 621 -0.215902 60 C d -1 635 0.215902 61 C d -1 - - Vector 716 Occ=0.000000D+00 E= 2.335956D+00 Symmetry=ag - MO Center= -5.9D-11, 4.5D-09, -1.5D-13, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.474488 29 C s 292 1.474488 30 C s - 570 1.474488 55 C s 584 1.474488 56 C s - 308 1.180006 31 C py 322 -1.180006 32 C py - 544 1.180006 53 C py 558 -1.180006 54 C py - 264 -1.124275 28 N s 598 -1.124275 57 N s - - Vector 717 Occ=0.000000D+00 E= 2.339430D+00 Symmetry=b2g - MO Center= 6.5D-09, 8.2D-10, 1.2D-13, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.227821 16 C d 1 165 0.227821 17 C d 1 - 711 0.227821 68 C d 1 725 0.227821 69 C d 1 - 271 0.219256 28 N d 1 605 0.219256 57 N d 1 - 49 -0.201344 7 C d 1 63 -0.201344 8 C d 1 - 813 -0.201344 77 C d 1 827 -0.201344 78 C d 1 - - Vector 718 Occ=0.000000D+00 E= 2.341529D+00 Symmetry=b1u - MO Center= 4.6D-08, 5.0D-09, -2.1D-13, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 211 0.314546 22 C d 1 225 0.314546 23 C d 1 - 651 -0.314546 62 C d 1 665 -0.314546 63 C d 1 - 151 0.307350 16 C d 1 165 0.307350 17 C d 1 - 711 -0.307350 68 C d 1 725 -0.307350 69 C d 1 - 183 0.282765 20 N d 1 197 0.282765 21 N d 1 - - Vector 719 Occ=0.000000D+00 E= 2.342856D+00 Symmetry=b2g - MO Center= -1.6D-07, 3.9D-10, -1.8D-12, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 211 0.265678 22 C d 1 225 0.265678 23 C d 1 - 651 0.265678 62 C d 1 665 0.265678 63 C d 1 - 105 0.226453 11 N d 1 771 0.226453 74 N d 1 - 151 0.220029 16 C d 1 165 0.220029 17 C d 1 - 711 0.220029 68 C d 1 725 0.220029 69 C d 1 - - Vector 720 Occ=0.000000D+00 E= 2.343938D+00 Symmetry=b2u - MO Center= -1.4D-10, -2.6D-09, 8.7D-13, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 2.365967 9 C s 84 -2.365967 10 C s - 278 -2.360649 29 C s 292 2.360649 30 C s - 570 -2.360649 55 C s 584 2.360649 56 C s - 778 2.365967 75 C s 792 -2.365967 76 C s - 117 1.341347 14 C px 131 -1.341347 15 C px - - Vector 721 Occ=0.000000D+00 E= 2.344124D+00 Symmetry=b1g - MO Center= -1.2D-10, -1.5D-10, 2.9D-13, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 -2.668733 29 C s 292 2.668733 30 C s - 570 2.668733 55 C s 584 -2.668733 56 C s - 70 2.431492 9 C s 84 -2.431492 10 C s - 778 -2.431492 75 C s 792 2.431492 76 C s - 233 1.392694 24 C px 247 -1.392694 25 C px - - Vector 722 Occ=0.000000D+00 E= 2.355520D+00 Symmetry=b2u - MO Center= -2.7D-11, 1.5D-09, -2.9D-13, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 3.306697 9 C s 84 -3.306697 10 C s - 778 3.306697 75 C s 792 -3.306697 76 C s - 44 2.235984 7 C py 58 2.235984 8 C py - 808 2.235984 77 C py 822 2.235984 78 C py - 72 1.332036 9 C py 86 1.332036 10 C py - - Vector 723 Occ=0.000000D+00 E= 2.357062D+00 Symmetry=b1g - MO Center= 7.1D-10, -3.4D-10, 2.4D-13, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 3.338626 9 C s 84 -3.338626 10 C s - 778 -3.338626 75 C s 792 3.338626 76 C s - 44 2.216383 7 C py 58 2.216383 8 C py - 808 -2.216383 77 C py 822 -2.216383 78 C py - 339 1.388711 35 C px 353 -1.388711 36 C px - - Vector 724 Occ=0.000000D+00 E= 2.357791D+00 Symmetry=au - MO Center= 9.8D-10, -2.8D-10, -1.3D-15, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.249153 16 C d 1 165 -0.249153 17 C d 1 - 711 0.249153 68 C d 1 725 -0.249153 69 C d 1 - 103 -0.215314 11 N d -1 769 0.215314 74 N d -1 - 211 0.189458 22 C d 1 225 -0.189458 23 C d 1 - 651 0.189458 62 C d 1 665 -0.189458 63 C d 1 - - Vector 725 Occ=0.000000D+00 E= 2.368896D+00 Symmetry=ag - MO Center= 1.0D-09, -3.8D-10, 1.8D-14, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 1.683787 9 C s 84 1.683787 10 C s - 778 1.683787 75 C s 792 1.683787 76 C s - 278 1.663874 29 C s 292 1.663874 30 C s - 570 1.663874 55 C s 584 1.663874 56 C s - 71 1.173298 9 C px 85 1.173298 10 C px - - Vector 726 Occ=0.000000D+00 E= 2.369120D+00 Symmetry=b3u - MO Center= -1.5D-09, -1.1D-10, -8.3D-14, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 1.679589 9 C s 84 1.679589 10 C s - 278 1.677349 29 C s 292 1.677349 30 C s - 570 -1.677349 55 C s 584 -1.677349 56 C s - 778 -1.679589 75 C s 792 -1.679589 76 C s - 71 1.171350 9 C px 85 1.171350 10 C px - - Vector 727 Occ=0.000000D+00 E= 2.376515D+00 Symmetry=b3g - MO Center= 1.0D-07, -3.9D-11, -6.7D-13, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.403652 3 C d -1 29 0.403652 4 C d -1 - 843 0.403652 81 C d -1 857 0.403652 82 C d -1 - 103 0.338125 11 N d -1 769 0.338125 74 N d -1 - 47 0.209768 7 C d -1 61 0.209768 8 C d -1 - 811 0.209768 77 C d -1 825 0.209768 78 C d -1 - - Vector 728 Occ=0.000000D+00 E= 2.380310D+00 Symmetry=au - MO Center= -1.0D-07, -1.8D-10, -5.1D-13, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.384202 3 C d -1 29 0.384202 4 C d -1 - 843 -0.384202 81 C d -1 857 -0.384202 82 C d -1 - 103 0.297896 11 N d -1 769 -0.297896 74 N d -1 - 211 0.228701 22 C d 1 225 -0.228701 23 C d 1 - 651 0.228701 62 C d 1 665 -0.228701 63 C d 1 - - Vector 729 Occ=0.000000D+00 E= 2.384223D+00 Symmetry=b3u - MO Center= 1.1D-09, 2.4D-10, 1.7D-12, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 2.030462 9 C s 84 2.030462 10 C s - 778 -2.030462 75 C s 792 -2.030462 76 C s - 278 1.443332 29 C s 292 1.443332 30 C s - 570 -1.443332 55 C s 584 -1.443332 56 C s - 44 1.127894 7 C py 58 -1.127894 8 C py - - Vector 730 Occ=0.000000D+00 E= 2.384411D+00 Symmetry=ag - MO Center= 5.6D-11, 5.1D-10, 1.0D-12, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 2.027331 9 C s 84 2.027331 10 C s - 778 2.027331 75 C s 792 2.027331 76 C s - 278 1.423592 29 C s 292 1.423592 30 C s - 570 1.423592 55 C s 584 1.423592 56 C s - 144 -1.138148 16 C s 158 -1.138148 17 C s - - Vector 731 Occ=0.000000D+00 E= 2.389486D+00 Symmetry=b2g - MO Center= 5.1D-09, 3.4D-10, -5.5D-13, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 373 0.418612 37 N d 1 387 0.418612 38 N d 1 - 489 0.418612 47 N d 1 503 0.418612 48 N d 1 - 401 0.302846 39 C d 1 415 0.302846 40 C d 1 - 461 0.302846 45 C d 1 475 0.302846 46 C d 1 - 431 0.239322 42 C d 1 445 0.239322 43 C d 1 - - Vector 732 Occ=0.000000D+00 E= 2.394312D+00 Symmetry=b2u - MO Center= 2.8D-08, 2.0D-10, -6.1D-12, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 3.763792 29 C s 292 -3.763792 30 C s - 570 3.763792 55 C s 584 -3.763792 56 C s - 307 2.286504 31 C px 321 -2.286504 32 C px - 543 -2.286504 53 C px 557 2.286504 54 C px - 424 1.975354 42 C s 438 -1.975354 43 C s - - Vector 733 Occ=0.000000D+00 E= 2.395194D+00 Symmetry=b3g - MO Center= -9.9D-09, -2.8D-09, 6.4D-12, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.261474 16 C d 1 165 -0.261474 17 C d 1 - 711 -0.261474 68 C d 1 725 0.261474 69 C d 1 - 211 0.224693 22 C d 1 225 -0.224693 23 C d 1 - 651 -0.224693 62 C d 1 665 0.224693 63 C d 1 - 311 -0.218842 31 C d -1 325 -0.218842 32 C d -1 - - Vector 734 Occ=0.000000D+00 E= 2.402225D+00 Symmetry=b1g - MO Center= -8.7D-07, 1.7D-10, 5.6D-13, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.750844 29 C s 292 -2.750844 30 C s - 570 -2.750844 55 C s 584 2.750844 56 C s - 307 1.708088 31 C px 321 -1.708088 32 C px - 543 1.708088 53 C px 557 -1.708088 54 C px - 308 1.309823 31 C py 322 1.309823 32 C py - - Vector 735 Occ=0.000000D+00 E= 2.403423D+00 Symmetry=b2u - MO Center= 9.3D-07, 1.7D-09, 9.3D-14, r^2= 9.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 2.325380 9 C s 84 -2.325380 10 C s - 778 2.325380 75 C s 792 -2.325380 76 C s - 44 1.307224 7 C py 58 1.307224 8 C py - 808 1.307224 77 C py 822 1.307224 78 C py - 117 1.263659 14 C px 131 -1.263659 15 C px - - Vector 736 Occ=0.000000D+00 E= 2.406534D+00 Symmetry=b1g - MO Center= -7.8D-08, 1.6D-09, 1.1D-12, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 3.198561 9 C s 84 -3.198561 10 C s - 778 -3.198561 75 C s 792 3.198561 76 C s - 278 2.670326 29 C s 292 -2.670326 30 C s - 570 -2.670326 55 C s 584 2.670326 56 C s - 307 1.924295 31 C px 321 -1.924295 32 C px - - Vector 737 Occ=0.000000D+00 E= 2.408697D+00 Symmetry=b1u - MO Center= -1.2D-09, 2.6D-09, -1.1D-13, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 0.307248 28 N d 1 605 -0.307248 57 N d 1 - 373 0.260756 37 N d 1 387 0.260756 38 N d 1 - 489 -0.260756 47 N d 1 503 -0.260756 48 N d 1 - 345 0.255379 35 C d 1 359 0.255379 36 C d 1 - 517 -0.255379 49 C d 1 531 -0.255379 50 C d 1 - - Vector 738 Occ=0.000000D+00 E= 2.428314D+00 Symmetry=b2u - MO Center= -4.6D-08, -4.7D-09, -3.3D-14, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 3.697494 9 C s 84 -3.697494 10 C s - 778 3.697494 75 C s 792 -3.697494 76 C s - 424 -2.998542 42 C s 438 2.998542 43 C s - 10 -2.272456 3 C s 24 2.272456 4 C s - 838 -2.272456 81 C s 852 2.272456 82 C s - - Vector 739 Occ=0.000000D+00 E= 2.436684D+00 Symmetry=ag - MO Center= 9.8D-07, -3.3D-09, 1.1D-12, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.847228 29 C s 292 2.847228 30 C s - 570 2.847228 55 C s 584 2.847228 56 C s - 70 -2.234618 9 C s 84 -2.234618 10 C s - 778 -2.234618 75 C s 792 -2.234618 76 C s - 204 -1.860443 22 C s 218 -1.860443 23 C s - - Vector 740 Occ=0.000000D+00 E= 2.437441D+00 Symmetry=b3u - MO Center= -9.9D-07, -3.6D-10, 6.8D-13, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.872233 29 C s 292 2.872233 30 C s - 570 -2.872232 55 C s 584 -2.872232 56 C s - 70 -2.194921 9 C s 84 -2.194921 10 C s - 778 2.194921 75 C s 792 2.194921 76 C s - 204 -1.843100 22 C s 218 -1.843100 23 C s - - Vector 741 Occ=0.000000D+00 E= 2.441146D+00 Symmetry=b1g - MO Center= 6.6D-08, 8.6D-10, 1.4D-12, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 3.369237 9 C s 84 -3.369237 10 C s - 778 -3.369237 75 C s 792 3.369237 76 C s - 10 -2.034980 3 C s 24 2.034980 4 C s - 838 2.034980 81 C s 852 -2.034980 82 C s - 306 -2.010955 31 C s 320 2.010955 32 C s - - Vector 742 Occ=0.000000D+00 E= 2.445969D+00 Symmetry=b2g - MO Center= 8.5D-09, 4.0D-10, 2.0D-12, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 431 0.426521 42 C d 1 445 0.426521 43 C d 1 - 401 0.264572 39 C d 1 415 0.264572 40 C d 1 - 461 0.264572 45 C d 1 475 0.264572 46 C d 1 - 271 -0.246807 28 N d 1 605 -0.246807 57 N d 1 - 311 -0.195245 31 C d -1 325 0.195245 32 C d -1 - - Vector 743 Occ=0.000000D+00 E= 2.447908D+00 Symmetry=b1u - MO Center= -1.3D-08, 8.8D-12, -3.7D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 401 0.406704 39 C d 1 415 0.406704 40 C d 1 - 461 -0.406704 45 C d 1 475 -0.406704 46 C d 1 - 373 0.326402 37 N d 1 387 0.326402 38 N d 1 - 489 -0.326402 47 N d 1 503 -0.326402 48 N d 1 - 429 0.305221 42 C d -1 443 -0.305221 43 C d -1 - - Vector 744 Occ=0.000000D+00 E= 2.467798D+00 Symmetry=au - MO Center= 2.0D-08, -2.3D-10, -7.5D-13, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 0.346783 28 N d -1 603 -0.346783 57 N d -1 - 239 0.218430 24 C d 1 253 -0.218430 25 C d 1 - 623 0.218430 60 C d 1 637 -0.218430 61 C d 1 - 311 0.182060 31 C d -1 325 0.182060 32 C d -1 - 547 -0.182060 53 C d -1 561 -0.182060 54 C d -1 - - Vector 745 Occ=0.000000D+00 E= 2.474080D+00 Symmetry=b2u - MO Center= -3.4D-08, -8.0D-11, 1.9D-12, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 5.513270 42 C s 438 -5.513270 43 C s - 396 3.489161 39 C py 410 3.489161 40 C py - 456 3.489161 45 C py 470 3.489161 46 C py - 306 -2.560695 31 C s 320 2.560695 32 C s - 542 -2.560695 53 C s 556 2.560695 54 C s - - Vector 746 Occ=0.000000D+00 E= 2.476224D+00 Symmetry=b3u - MO Center= 1.8D-09, -1.6D-09, -9.8D-13, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 1.867469 31 C s 320 1.867469 32 C s - 542 -1.867469 53 C s 556 -1.867469 54 C s - 204 1.295231 22 C s 218 1.295231 23 C s - 644 -1.295231 62 C s 658 -1.295231 63 C s - 338 -1.211311 35 C s 352 -1.211311 36 C s - - Vector 747 Occ=0.000000D+00 E= 2.476748D+00 Symmetry=b3g - MO Center= 1.4D-07, -2.7D-09, -3.3D-13, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.358429 3 C d -1 29 0.358429 4 C d -1 - 843 0.358429 81 C d -1 857 0.358429 82 C d -1 - 123 0.215189 14 C d 1 137 -0.215189 15 C d 1 - 739 -0.215189 70 C d 1 753 0.215189 71 C d 1 - 47 -0.212902 7 C d -1 61 -0.212902 8 C d -1 - - Vector 748 Occ=0.000000D+00 E= 2.479215D+00 Symmetry=au - MO Center= -1.6D-07, -3.5D-11, -1.1D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.328476 3 C d -1 29 0.328476 4 C d -1 - 843 -0.328476 81 C d -1 857 -0.328476 82 C d -1 - 47 -0.213532 7 C d -1 61 -0.213532 8 C d -1 - 811 0.213532 77 C d -1 825 0.213532 78 C d -1 - 17 -0.194818 3 C d 1 31 0.194818 4 C d 1 - - Vector 749 Occ=0.000000D+00 E= 2.479395D+00 Symmetry=ag - MO Center= 1.8D-10, -3.4D-10, -3.7D-13, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 1.597320 31 C s 320 1.597320 32 C s - 542 1.597320 53 C s 556 1.597320 54 C s - 424 1.390564 42 C s 438 1.390564 43 C s - 204 1.139970 22 C s 218 1.139970 23 C s - 644 1.139970 62 C s 658 1.139970 63 C s - - Vector 750 Occ=0.000000D+00 E= 2.493288D+00 Symmetry=b1u - MO Center= 2.1D-07, 3.3D-09, -2.9D-13, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 0.298521 14 C d 1 137 0.298521 15 C d 1 - 739 -0.298521 70 C d 1 753 -0.298521 71 C d 1 - 105 0.288639 11 N d 1 771 -0.288639 74 N d 1 - 47 -0.251978 7 C d -1 61 0.251978 8 C d -1 - 811 -0.251978 77 C d -1 825 0.251978 78 C d -1 - - Vector 751 Occ=0.000000D+00 E= 2.495192D+00 Symmetry=b2g - MO Center= -2.1D-07, 6.4D-10, 4.5D-13, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 0.303608 14 C d 1 137 0.303608 15 C d 1 - 739 0.303608 70 C d 1 753 0.303608 71 C d 1 - 105 0.295242 11 N d 1 771 0.295242 74 N d 1 - 47 -0.257884 7 C d -1 61 0.257884 8 C d -1 - 811 0.257884 77 C d -1 825 -0.257884 78 C d -1 - - Vector 752 Occ=0.000000D+00 E= 2.495940D+00 Symmetry=b2u - MO Center= -6.0D-10, 7.3D-09, 2.7D-13, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 4.130826 9 C s 84 -4.130826 10 C s - 278 -4.135511 29 C s 292 4.135511 30 C s - 570 -4.135511 55 C s 584 4.135511 56 C s - 778 4.130826 75 C s 792 -4.130826 76 C s - 424 2.742929 42 C s 438 -2.742929 43 C s - - Vector 753 Occ=0.000000D+00 E= 2.501196D+00 Symmetry=b3g - MO Center= -3.9D-09, -2.0D-10, -1.2D-12, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 0.362614 28 N d -1 603 0.362614 57 N d -1 - 239 0.242633 24 C d 1 253 -0.242633 25 C d 1 - 623 -0.242633 60 C d 1 637 0.242633 61 C d 1 - 313 0.222913 31 C d 1 327 -0.222913 32 C d 1 - 549 -0.222913 53 C d 1 563 0.222913 54 C d 1 - - Vector 754 Occ=0.000000D+00 E= 2.501810D+00 Symmetry=b1g - MO Center= 2.8D-10, -7.6D-09, 5.5D-13, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 -3.998939 29 C s 292 3.998939 30 C s - 570 3.998939 55 C s 584 -3.998939 56 C s - 70 3.928338 9 C s 84 -3.928338 10 C s - 778 -3.928338 75 C s 792 3.928338 76 C s - 204 2.823222 22 C s 218 -2.823222 23 C s - - Vector 755 Occ=0.000000D+00 E= 2.526765D+00 Symmetry=ag - MO Center= 2.8D-10, 1.2D-09, -1.1D-12, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 -0.937309 16 C s 158 -0.937309 17 C s - 704 -0.937309 68 C s 718 -0.937309 69 C s - 10 0.884131 3 C s 24 0.884131 4 C s - 838 0.884131 81 C s 852 0.884131 82 C s - 44 -0.879124 7 C py 58 0.879124 8 C py - - Vector 756 Occ=0.000000D+00 E= 2.527945D+00 Symmetry=b3u - MO Center= 4.9D-09, 8.1D-09, -1.3D-12, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 -1.039724 16 C s 158 -1.039724 17 C s - 704 1.039724 68 C s 718 1.039724 69 C s - 10 0.971024 3 C s 24 0.971024 4 C s - 838 -0.971024 81 C s 852 -0.971024 82 C s - 44 -0.906586 7 C py 58 0.906586 8 C py - - Vector 757 Occ=0.000000D+00 E= 2.542037D+00 Symmetry=b1u - MO Center= 4.9D-08, -1.2D-10, 1.8D-11, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 239 0.284433 24 C d 1 253 0.284433 25 C d 1 - 623 -0.284433 60 C d 1 637 -0.284433 61 C d 1 - 345 -0.274194 35 C d 1 359 -0.274194 36 C d 1 - 517 0.274194 49 C d 1 531 0.274194 50 C d 1 - 371 -0.173530 37 N d -1 385 0.173530 38 N d -1 - - Vector 758 Occ=0.000000D+00 E= 2.546227D+00 Symmetry=ag - MO Center= 1.7D-08, -8.1D-10, -1.9D-11, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.735449 29 C s 292 1.735449 30 C s - 570 1.735449 55 C s 584 1.735449 56 C s - 424 -1.480950 42 C s 438 -1.480950 43 C s - 308 1.421746 31 C py 322 -1.421746 32 C py - 544 1.421746 53 C py 558 -1.421746 54 C py - - Vector 759 Occ=0.000000D+00 E= 2.550682D+00 Symmetry=b2g - MO Center= -4.9D-08, -1.4D-10, 1.9D-12, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 345 -0.284103 35 C d 1 359 -0.284103 36 C d 1 - 517 -0.284103 49 C d 1 531 -0.284103 50 C d 1 - 239 0.270697 24 C d 1 253 0.270697 25 C d 1 - 623 0.270697 60 C d 1 637 0.270697 61 C d 1 - 371 -0.196667 37 N d -1 385 0.196667 38 N d -1 - - Vector 760 Occ=0.000000D+00 E= 2.562796D+00 Symmetry=b1g - MO Center= 2.6D-10, 3.5D-11, 1.3D-13, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.465685 3 C s 24 -1.465685 4 C s - 838 -1.465685 81 C s 852 1.465685 82 C s - 395 -1.401508 39 C px 409 1.401508 40 C px - 455 -1.401508 45 C px 469 1.401508 46 C px - 43 1.285416 7 C px 57 -1.285416 8 C px - - Vector 761 Occ=0.000000D+00 E= 2.566656D+00 Symmetry=b2u - MO Center= 8.4D-09, 1.9D-09, 8.2D-13, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 2.277982 35 C px 353 -2.277982 36 C px - 511 -2.277982 49 C px 525 2.277982 50 C px - 424 -2.157329 42 C s 438 2.157329 43 C s - 307 1.854832 31 C px 321 -1.854832 32 C px - 543 -1.854832 53 C px 557 1.854832 54 C px - - Vector 762 Occ=0.000000D+00 E= 2.566745D+00 Symmetry=au - MO Center= 3.3D-08, -1.0D-09, 1.0D-12, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.222013 7 C d 1 63 -0.222013 8 C d 1 - 813 0.222013 77 C d 1 827 -0.222013 78 C d 1 - 237 -0.198507 24 C d -1 251 -0.198507 25 C d -1 - 621 0.198507 60 C d -1 635 0.198507 61 C d -1 - 121 0.195575 14 C d -1 135 0.195575 15 C d -1 - - Vector 763 Occ=0.000000D+00 E= 2.570565D+00 Symmetry=b3u - MO Center= -1.1D-08, -4.2D-09, -2.6D-12, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 -1.980329 29 C s 292 -1.980329 30 C s - 570 1.980329 55 C s 584 1.980329 56 C s - 264 1.890485 28 N s 598 -1.890485 57 N s - 308 -1.766286 31 C py 322 1.766286 32 C py - 544 1.766286 53 C py 558 -1.766286 54 C py - - Vector 764 Occ=0.000000D+00 E= 2.577083D+00 Symmetry=b3g - MO Center= -3.3D-08, -1.1D-09, 8.5D-13, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.254572 7 C d 1 63 -0.254572 8 C d 1 - 813 -0.254572 77 C d 1 827 0.254572 78 C d 1 - 17 0.199894 3 C d 1 31 -0.199894 4 C d 1 - 845 -0.199894 81 C d 1 859 0.199894 82 C d 1 - 103 -0.190318 11 N d -1 769 -0.190318 74 N d -1 - - Vector 765 Occ=0.000000D+00 E= 2.582054D+00 Symmetry=b1g - MO Center= -9.0D-09, 4.8D-09, -5.0D-13, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 2.801927 37 N s 380 -2.801927 38 N s - 482 -2.801927 47 N s 496 2.801927 48 N s - 396 2.392149 39 C py 410 2.392149 40 C py - 456 -2.392149 45 C py 470 -2.392149 46 C py - 395 2.346797 39 C px 409 -2.346797 40 C px - - Vector 766 Occ=0.000000D+00 E= 2.594244D+00 Symmetry=b2u - MO Center= 6.0D-09, 4.1D-09, -4.8D-13, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 2.152426 42 C s 438 -2.152426 43 C s - 339 -1.857146 35 C px 353 1.857146 36 C px - 511 1.857146 49 C px 525 -1.857146 50 C px - 395 -1.794305 39 C px 409 1.794305 40 C px - 455 1.794305 45 C px 469 -1.794305 46 C px - - Vector 767 Occ=0.000000D+00 E= 2.608098D+00 Symmetry=b1g - MO Center= 2.9D-09, 2.1D-09, -9.1D-13, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 2.853759 35 C px 353 -2.853759 36 C px - 511 2.853759 49 C px 525 -2.853759 50 C px - 366 -2.497401 37 N s 380 2.497401 38 N s - 482 2.497401 47 N s 496 -2.497401 48 N s - 307 2.308341 31 C px 321 -2.308341 32 C px - - Vector 768 Occ=0.000000D+00 E= 2.612698D+00 Symmetry=b2u - MO Center= -6.2D-09, 1.7D-09, 2.2D-13, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 3.705727 39 C s 408 -3.705727 40 C s - 454 3.705727 45 C s 468 -3.705727 46 C s - 424 -3.526341 42 C s 438 3.526341 43 C s - 366 3.372030 37 N s 380 -3.372030 38 N s - 482 3.372030 47 N s 496 -3.372030 48 N s - - Vector 769 Occ=0.000000D+00 E= 2.613238D+00 Symmetry=b1u - MO Center= -3.8D-11, 9.0D-10, 1.3D-13, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.284939 14 C d -1 135 -0.284939 15 C d -1 - 737 0.284939 70 C d -1 751 -0.284939 71 C d -1 - 237 -0.279008 24 C d -1 251 0.279008 25 C d -1 - 621 -0.279008 60 C d -1 635 0.279008 61 C d -1 - 183 -0.232836 20 N d 1 197 -0.232836 21 N d 1 - - Vector 770 Occ=0.000000D+00 E= 2.613288D+00 Symmetry=b2g - MO Center= -2.5D-12, 8.2D-10, -4.2D-13, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.285212 14 C d -1 135 -0.285212 15 C d -1 - 737 -0.285212 70 C d -1 751 0.285212 71 C d -1 - 237 -0.278429 24 C d -1 251 0.278429 25 C d -1 - 621 0.278429 60 C d -1 635 -0.278429 61 C d -1 - 183 -0.233610 20 N d 1 197 -0.233610 21 N d 1 - - Vector 771 Occ=0.000000D+00 E= 2.623724D+00 Symmetry=au - MO Center= 1.1D-08, -1.6D-10, 1.0D-13, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.244479 7 C d 1 63 -0.244479 8 C d 1 - 813 0.244479 77 C d 1 827 -0.244479 78 C d 1 - 345 -0.231078 35 C d 1 359 0.231078 36 C d 1 - 517 -0.231078 49 C d 1 531 0.231078 50 C d 1 - 399 -0.216814 39 C d -1 413 -0.216814 40 C d -1 - - Vector 772 Occ=0.000000D+00 E= 2.641559D+00 Symmetry=ag - MO Center= -5.7D-09, 1.2D-10, 1.2D-12, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 2.587497 9 C s 84 2.587497 10 C s - 778 2.587497 75 C s 792 2.587497 76 C s - 98 -2.254939 11 N s 764 -2.254939 74 N s - 176 -1.522681 20 N s 190 -1.522681 21 N s - 672 -1.522681 64 N s 686 -1.522681 65 N s - - Vector 773 Occ=0.000000D+00 E= 2.642818D+00 Symmetry=b3u - MO Center= 2.6D-10, -9.1D-10, 8.2D-13, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 2.400556 9 C s 84 2.400556 10 C s - 778 -2.400556 75 C s 792 -2.400556 76 C s - 98 -2.041768 11 N s 764 2.041768 74 N s - 176 -1.555131 20 N s 190 -1.555131 21 N s - 672 1.555131 64 N s 686 1.555131 65 N s - - Vector 774 Occ=0.000000D+00 E= 2.642834D+00 Symmetry=b3g - MO Center= -1.2D-08, -3.8D-11, -2.7D-13, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.265833 7 C d 1 63 -0.265833 8 C d 1 - 813 -0.265833 77 C d 1 827 0.265833 78 C d 1 - 103 -0.236758 11 N d -1 769 -0.236758 74 N d -1 - 121 -0.196972 14 C d -1 135 -0.196972 15 C d -1 - 737 -0.196972 70 C d -1 751 -0.196972 71 C d -1 - - Vector 775 Occ=0.000000D+00 E= 2.647227D+00 Symmetry=au - MO Center= 3.1D-09, 7.3D-11, 8.1D-13, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 431 0.395198 42 C d 1 445 -0.395198 43 C d 1 - 401 0.328417 39 C d 1 415 -0.328417 40 C d 1 - 461 0.328417 45 C d 1 475 -0.328417 46 C d 1 - 373 0.220889 37 N d 1 387 -0.220889 38 N d 1 - 489 0.220889 47 N d 1 503 -0.220889 48 N d 1 - - Vector 776 Occ=0.000000D+00 E= 2.662711D+00 Symmetry=au - MO Center= 1.1D-08, -3.5D-10, 1.5D-13, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 183 0.247564 20 N d 1 197 -0.247564 21 N d 1 - 679 0.247564 64 N d 1 693 -0.247564 65 N d 1 - 121 -0.201905 14 C d -1 135 -0.201905 15 C d -1 - 737 0.201905 70 C d -1 751 0.201905 71 C d -1 - 237 0.195209 24 C d -1 251 0.195209 25 C d -1 - - Vector 777 Occ=0.000000D+00 E= 2.674012D+00 Symmetry=b1g - MO Center= 1.5D-09, -5.6D-10, -6.6D-13, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.474531 3 C s 24 -2.474531 4 C s - 838 -2.474531 81 C s 852 2.474531 82 C s - 70 -2.258502 9 C s 84 2.258502 10 C s - 778 2.258502 75 C s 792 -2.258502 76 C s - 176 1.893298 20 N s 190 -1.893298 21 N s - - Vector 778 Occ=0.000000D+00 E= 2.674371D+00 Symmetry=b2u - MO Center= 2.4D-10, -3.8D-10, -4.7D-13, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.531705 3 C s 24 -2.531705 4 C s - 838 2.531705 81 C s 852 -2.531705 82 C s - 70 -2.355770 9 C s 84 2.355770 10 C s - 778 -2.355770 75 C s 792 2.355770 76 C s - 176 1.758929 20 N s 190 -1.758929 21 N s - - Vector 779 Occ=0.000000D+00 E= 2.682877D+00 Symmetry=b3u - MO Center= 3.1D-08, -3.2D-08, -6.1D-13, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 -2.360805 22 C s 218 -2.360805 23 C s - 644 2.360805 62 C s 658 2.360805 63 C s - 144 2.205809 16 C s 158 2.205809 17 C s - 704 -2.205809 68 C s 718 -2.205809 69 C s - 264 -2.104856 28 N s 598 2.104856 57 N s - - Vector 780 Occ=0.000000D+00 E= 2.685244D+00 Symmetry=b3g - MO Center= -8.5D-09, -9.2D-10, 7.8D-12, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 239 0.266724 24 C d 1 253 -0.266724 25 C d 1 - 623 -0.266724 60 C d 1 637 0.266724 61 C d 1 - 401 -0.237997 39 C d 1 415 0.237997 40 C d 1 - 461 0.237997 45 C d 1 475 -0.237997 46 C d 1 - 283 -0.204000 29 C d -1 297 -0.204000 30 C d -1 - - Vector 781 Occ=0.000000D+00 E= 2.686653D+00 Symmetry=ag - MO Center= -3.0D-08, 8.1D-08, -1.1D-12, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 2.519092 28 N s 598 2.519092 57 N s - 204 2.371916 22 C s 218 2.371916 23 C s - 644 2.371916 62 C s 658 2.371916 63 C s - 144 -2.211269 16 C s 158 -2.211269 17 C s - 704 -2.211269 68 C s 718 -2.211270 69 C s - - Vector 782 Occ=0.000000D+00 E= 2.686817D+00 Symmetry=b1g - MO Center= 1.6D-09, 3.0D-08, -8.0D-13, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 3.287284 29 C s 292 -3.287284 30 C s - 570 -3.287284 55 C s 584 3.287284 56 C s - 340 -2.549266 35 C py 354 -2.549266 36 C py - 512 2.549266 49 C py 526 2.549266 50 C py - 144 2.260871 16 C s 158 -2.260871 17 C s - - Vector 783 Occ=0.000000D+00 E= 2.687772D+00 Symmetry=b2u - MO Center= -2.3D-09, -9.1D-08, -7.7D-12, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 4.478652 42 C s 438 -4.478652 43 C s - 366 -3.575763 37 N s 380 3.575763 38 N s - 482 -3.575763 47 N s 496 3.575763 48 N s - 340 -3.532352 35 C py 354 -3.532352 36 C py - 512 -3.532352 49 C py 526 -3.532352 50 C py - - Vector 784 Occ=0.000000D+00 E= 2.702413D+00 Symmetry=b3g - MO Center= 1.4D-08, -1.5D-10, 1.8D-13, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 345 0.318141 35 C d 1 359 -0.318141 36 C d 1 - 517 -0.318141 49 C d 1 531 0.318141 50 C d 1 - 269 0.316146 28 N d -1 603 0.316146 57 N d -1 - 313 0.294584 31 C d 1 327 -0.294584 32 C d 1 - 549 -0.294584 53 C d 1 563 0.294584 54 C d 1 - - Vector 785 Occ=0.000000D+00 E= 2.715989D+00 Symmetry=au - MO Center= -2.0D-08, -2.0D-09, 3.2D-13, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 0.254369 11 N d -1 769 -0.254369 74 N d -1 - 269 -0.227294 28 N d -1 603 0.227294 57 N d -1 - 431 0.218169 42 C d 1 445 -0.218169 43 C d 1 - 47 0.206846 7 C d -1 61 0.206846 8 C d -1 - 811 -0.206846 77 C d -1 825 -0.206846 78 C d -1 - - Vector 786 Occ=0.000000D+00 E= 2.731499D+00 Symmetry=b2u - MO Center= -9.6D-11, 3.6D-09, -5.9D-13, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 3.124054 29 C s 292 -3.124054 30 C s - 570 3.124054 55 C s 584 -3.124054 56 C s - 394 2.085465 39 C s 408 -2.085465 40 C s - 454 2.085465 45 C s 468 -2.085465 46 C s - 233 -2.016897 24 C px 247 2.016897 25 C px - - Vector 787 Occ=0.000000D+00 E= 2.732050D+00 Symmetry=b3g - MO Center= 5.9D-08, -4.9D-09, -7.4D-14, r^2= 9.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 0.307596 11 N d -1 769 0.307596 74 N d -1 - 123 0.293227 14 C d 1 137 -0.293227 15 C d 1 - 739 -0.293227 70 C d 1 753 0.293227 71 C d 1 - 47 0.256978 7 C d -1 61 0.256978 8 C d -1 - 811 0.256978 77 C d -1 825 0.256978 78 C d -1 - - Vector 788 Occ=0.000000D+00 E= 2.738137D+00 Symmetry=au - MO Center= -6.0D-08, 3.0D-11, -5.2D-13, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 0.235997 14 C d 1 137 -0.235997 15 C d 1 - 739 0.235997 70 C d 1 753 -0.235997 71 C d 1 - 103 0.233560 11 N d -1 769 -0.233560 74 N d -1 - 269 0.226636 28 N d -1 603 -0.226636 57 N d -1 - 239 -0.212178 24 C d 1 253 0.212178 25 C d 1 - - Vector 789 Occ=0.000000D+00 E= 2.738502D+00 Symmetry=ag - MO Center= 2.9D-09, 2.1D-11, -1.9D-13, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.781105 29 C s 292 1.781105 30 C s - 570 1.781105 55 C s 584 1.781105 56 C s - 306 -1.606416 31 C s 320 -1.606416 32 C s - 542 -1.606416 53 C s 556 -1.606416 54 C s - 366 1.290910 37 N s 380 1.290910 38 N s - - Vector 790 Occ=0.000000D+00 E= 2.745087D+00 Symmetry=b1u - MO Center= -4.9D-11, 4.0D-09, 3.4D-13, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.324264 7 C d -1 61 -0.324264 8 C d -1 - 811 0.324264 77 C d -1 825 -0.324264 78 C d -1 - 105 -0.288488 11 N d 1 771 0.288488 74 N d 1 - 123 0.247856 14 C d 1 137 0.247856 15 C d 1 - 739 -0.247856 70 C d 1 753 -0.247856 71 C d 1 - - Vector 791 Occ=0.000000D+00 E= 2.745242D+00 Symmetry=b2g - MO Center= -4.5D-11, 2.4D-09, 1.3D-13, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.327251 7 C d -1 61 -0.327251 8 C d -1 - 811 -0.327251 77 C d -1 825 0.327251 78 C d -1 - 105 -0.291095 11 N d 1 771 -0.291095 74 N d 1 - 123 0.250884 14 C d 1 137 0.250884 15 C d 1 - 739 0.250884 70 C d 1 753 0.250884 71 C d 1 - - Vector 792 Occ=0.000000D+00 E= 2.758437D+00 Symmetry=b1u - MO Center= -4.4D-11, 2.1D-09, 6.4D-13, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 311 0.321936 31 C d -1 325 -0.321936 32 C d -1 - 547 0.321936 53 C d -1 561 -0.321936 54 C d -1 - 239 -0.265641 24 C d 1 253 -0.265641 25 C d 1 - 623 0.265641 60 C d 1 637 0.265641 61 C d 1 - 271 0.263082 28 N d 1 605 -0.263082 57 N d 1 - - Vector 793 Occ=0.000000D+00 E= 2.758753D+00 Symmetry=b2g - MO Center= -3.7D-11, 1.6D-10, 6.7D-13, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 311 0.324982 31 C d -1 325 -0.324982 32 C d -1 - 547 -0.324982 53 C d -1 561 0.324982 54 C d -1 - 239 -0.266567 24 C d 1 253 -0.266567 25 C d 1 - 271 0.265461 28 N d 1 605 0.265461 57 N d 1 - 623 -0.266567 60 C d 1 637 -0.266567 61 C d 1 - - Vector 794 Occ=0.000000D+00 E= 2.768567D+00 Symmetry=ag - MO Center= 2.9D-07, 2.9D-10, -7.1D-13, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 2.590868 42 C s 438 2.590868 43 C s - 366 -2.336004 37 N s 380 -2.336004 38 N s - 482 -2.336004 47 N s 496 -2.336004 48 N s - 264 -2.238287 28 N s 598 -2.238288 57 N s - 338 1.586972 35 C s 352 1.586972 36 C s - - Vector 795 Occ=0.000000D+00 E= 2.769310D+00 Symmetry=b3u - MO Center= -2.8D-07, 7.8D-09, 3.9D-13, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 3.084486 37 N s 380 3.084486 38 N s - 482 -3.084486 47 N s 496 -3.084486 48 N s - 264 2.135360 28 N s 598 -2.135360 57 N s - 394 -1.676434 39 C s 408 -1.676434 40 C s - 454 1.676434 45 C s 468 1.676434 46 C s - - Vector 796 Occ=0.000000D+00 E= 2.784574D+00 Symmetry=b1g - MO Center= 8.2D-09, -8.0D-09, -3.6D-13, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 4.445963 39 C py 410 4.445963 40 C py - 456 -4.445963 45 C py 470 -4.445963 46 C py - 366 3.359961 37 N s 380 -3.359960 38 N s - 482 -3.359961 47 N s 496 3.359961 48 N s - 339 -3.051149 35 C px 353 3.051149 36 C px - - Vector 797 Occ=0.000000D+00 E= 2.828492D+00 Symmetry=ag - MO Center= 6.6D-10, -5.4D-11, -5.3D-13, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.198820 11 N s 764 3.198820 74 N s - 176 -2.734320 20 N s 190 -2.734320 21 N s - 672 -2.734320 64 N s 686 -2.734320 65 N s - 264 2.141478 28 N s 598 2.141478 57 N s - 424 1.324488 42 C s 438 1.324488 43 C s - - Vector 798 Occ=0.000000D+00 E= 2.830556D+00 Symmetry=b3u - MO Center= -1.1D-08, -6.1D-09, -1.5D-14, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.138689 11 N s 764 -3.138689 74 N s - 176 -2.796924 20 N s 190 -2.796924 21 N s - 672 2.796924 64 N s 686 2.796924 65 N s - 264 1.690117 28 N s 598 -1.690117 57 N s - 366 -1.490941 37 N s 380 -1.490941 38 N s - - Vector 799 Occ=0.000000D+00 E= 2.831223D+00 Symmetry=b3g - MO Center= 5.3D-09, 5.8D-12, 2.2D-13, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 373 0.378624 37 N d 1 387 -0.378624 38 N d 1 - 489 -0.378624 47 N d 1 503 0.378624 48 N d 1 - 343 0.346262 35 C d -1 357 0.346262 36 C d -1 - 515 0.346262 49 C d -1 529 0.346262 50 C d -1 - 345 0.266215 35 C d 1 359 -0.266215 36 C d 1 - - Vector 800 Occ=0.000000D+00 E= 2.835256D+00 Symmetry=b1g - MO Center= -2.1D-09, 5.1D-09, -1.8D-12, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 3.646141 35 C s 352 -3.646141 36 C s - 510 -3.646141 49 C s 524 3.646141 50 C s - 340 2.667170 35 C py 354 2.667170 36 C py - 512 -2.667170 49 C py 526 -2.667170 50 C py - 278 -1.587544 29 C s 292 1.587544 30 C s - - Vector 801 Occ=0.000000D+00 E= 2.847444D+00 Symmetry=b3u - MO Center= -3.6D-09, -8.6D-10, 2.4D-14, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 2.733995 16 C s 158 2.733995 17 C s - 704 -2.733995 68 C s 718 -2.733995 69 C s - 204 -2.520781 22 C s 218 -2.520781 23 C s - 644 2.520781 62 C s 658 2.520781 63 C s - 264 2.012353 28 N s 598 -2.012353 57 N s - - Vector 802 Occ=0.000000D+00 E= 2.850007D+00 Symmetry=ag - MO Center= 8.2D-09, -8.5D-11, -4.9D-14, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 2.821612 16 C s 158 2.821612 17 C s - 704 2.821612 68 C s 718 2.821612 69 C s - 204 -2.780299 22 C s 218 -2.780299 23 C s - 644 -2.780299 62 C s 658 -2.780299 63 C s - 98 -2.096126 11 N s 764 -2.096127 74 N s - - Vector 803 Occ=0.000000D+00 E= 2.857632D+00 Symmetry=b3u - MO Center= 8.2D-10, -1.5D-09, -6.1D-14, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 1.546212 31 C s 320 1.546212 32 C s - 542 -1.546212 53 C s 556 -1.546212 54 C s - 204 1.521813 22 C s 218 1.521813 23 C s - 644 -1.521813 62 C s 658 -1.521813 63 C s - 98 1.384704 11 N s 764 -1.384704 74 N s - - Vector 804 Occ=0.000000D+00 E= 2.857770D+00 Symmetry=au - MO Center= -5.9D-09, 8.7D-12, 1.8D-12, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 399 -0.341896 39 C d -1 413 -0.341896 40 C d -1 - 459 0.341896 45 C d -1 473 0.341896 46 C d -1 - 373 0.328758 37 N d 1 387 -0.328758 38 N d 1 - 489 0.328758 47 N d 1 503 -0.328758 48 N d 1 - 343 0.291576 35 C d -1 357 0.291576 36 C d -1 - - Vector 805 Occ=0.000000D+00 E= 2.865554D+00 Symmetry=b2u - MO Center= -1.2D-07, -7.4D-09, 2.5D-13, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.958057 3 C s 24 -3.958057 4 C s - 838 3.958057 81 C s 852 -3.958057 82 C s - 338 2.454336 35 C s 352 -2.454336 36 C s - 510 2.454336 49 C s 524 -2.454336 50 C s - 116 2.083924 14 C s 130 -2.083924 15 C s - - Vector 806 Occ=0.000000D+00 E= 2.868295D+00 Symmetry=b1g - MO Center= 1.1D-07, 3.5D-09, -1.3D-13, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.967935 3 C s 24 -3.967935 4 C s - 838 -3.967935 81 C s 852 3.967935 82 C s - 338 2.210571 35 C s 352 -2.210571 36 C s - 510 -2.210571 49 C s 524 2.210571 50 C s - 116 2.078778 14 C s 130 -2.078778 15 C s - - Vector 807 Occ=0.000000D+00 E= 2.881760D+00 Symmetry=ag - MO Center= 1.9D-11, 2.6D-08, 2.8D-14, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 1.613377 22 C s 218 1.613377 23 C s - 644 1.613377 62 C s 658 1.613377 63 C s - 144 -1.157759 16 C s 158 -1.157759 17 C s - 704 -1.157759 68 C s 718 -1.157759 69 C s - 232 -1.019844 24 C s 246 -1.019844 25 C s - - Vector 808 Occ=0.000000D+00 E= 2.885509D+00 Symmetry=b3u - MO Center= -1.2D-08, -1.1D-09, 1.4D-13, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 -1.909327 22 C s 218 -1.909327 23 C s - 644 1.909327 62 C s 658 1.909327 63 C s - 144 1.790241 16 C s 158 1.790241 17 C s - 704 -1.790241 68 C s 718 -1.790241 69 C s - 145 0.776895 16 C px 159 0.776895 17 C px - - Vector 809 Occ=0.000000D+00 E= 2.885897D+00 Symmetry=b2u - MO Center= -1.4D-07, -2.0D-08, 2.4D-13, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 2.636691 16 C s 158 -2.636691 17 C s - 704 2.636691 68 C s 718 -2.636691 69 C s - 204 -2.513122 22 C s 218 2.513122 23 C s - 644 -2.513122 62 C s 658 2.513122 63 C s - 338 -2.085735 35 C s 352 2.085735 36 C s - - Vector 810 Occ=0.000000D+00 E= 2.893662D+00 Symmetry=ag - MO Center= -6.5D-09, 8.7D-10, 1.1D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 2.014211 16 C s 158 2.014211 17 C s - 704 2.014211 68 C s 718 2.014211 69 C s - 204 -1.591314 22 C s 218 -1.591314 23 C s - 644 -1.591314 62 C s 658 -1.591314 63 C s - 278 1.506848 29 C s 292 1.506848 30 C s - - Vector 811 Occ=0.000000D+00 E= 2.894956D+00 Symmetry=b1g - MO Center= 1.4D-07, -1.6D-09, 2.0D-13, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 2.448542 16 C s 158 -2.448542 17 C s - 704 -2.448542 68 C s 718 2.448542 69 C s - 204 -2.223003 22 C s 218 2.223003 23 C s - 644 2.223003 62 C s 658 -2.223003 63 C s - 278 2.036493 29 C s 292 -2.036493 30 C s - - Vector 812 Occ=0.000000D+00 E= 2.907239D+00 Symmetry=b3u - MO Center= 2.4D-08, -4.4D-10, 9.6D-14, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.142830 29 C s 292 2.142830 30 C s - 570 -2.142830 55 C s 584 -2.142830 56 C s - 306 -1.813865 31 C s 320 -1.813865 32 C s - 542 1.813865 53 C s 556 1.813865 54 C s - 144 1.478882 16 C s 158 1.478882 17 C s - - Vector 813 Occ=0.000000D+00 E= 2.917588D+00 Symmetry=b1g - MO Center= 6.4D-08, 4.7D-09, -2.9D-14, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 2.872482 39 C s 408 -2.872482 40 C s - 454 -2.872482 45 C s 468 2.872482 46 C s - 396 2.338180 39 C py 410 2.338180 40 C py - 456 -2.338180 45 C py 470 -2.338180 46 C py - 10 -1.991064 3 C s 24 1.991064 4 C s - - Vector 814 Occ=0.000000D+00 E= 2.926318D+00 Symmetry=ag - MO Center= -1.3D-09, -8.3D-11, -1.6D-12, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 6.301777 42 C s 438 6.301777 43 C s - 394 -3.874015 39 C s 408 -3.874015 40 C s - 454 -3.874015 45 C s 468 -3.874015 46 C s - 426 2.464368 42 C py 440 -2.464368 43 C py - 395 -1.738483 39 C px 409 -1.738483 40 C px - - Vector 815 Occ=0.000000D+00 E= 2.927968D+00 Symmetry=b2u - MO Center= -5.2D-08, 1.8D-09, -1.0D-13, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.151158 3 C s 24 -3.151158 4 C s - 838 3.151158 81 C s 852 -3.151158 82 C s - 42 -2.487809 7 C s 56 2.487809 8 C s - 806 -2.487809 77 C s 820 2.487809 78 C s - 204 1.837397 22 C s 218 -1.837397 23 C s - - Vector 816 Occ=0.000000D+00 E= 2.940875D+00 Symmetry=b2u - MO Center= -5.7D-10, 2.9D-10, 1.9D-13, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 2.708446 31 C s 320 -2.708446 32 C s - 542 2.708446 53 C s 556 -2.708446 54 C s - 424 -2.685440 42 C s 438 2.685440 43 C s - 338 -2.415196 35 C s 352 2.415196 36 C s - 510 -2.415196 49 C s 524 2.415196 50 C s - - Vector 817 Occ=0.000000D+00 E= 2.943374D+00 Symmetry=b1g - MO Center= 1.1D-09, 1.0D-11, -7.1D-14, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.983100 3 C s 24 -2.983100 4 C s - 838 -2.983100 81 C s 852 2.983100 82 C s - 42 -2.853778 7 C s 56 2.853778 8 C s - 806 2.853778 77 C s 820 -2.853778 78 C s - 232 -2.079640 24 C s 246 2.079640 25 C s - - Vector 818 Occ=0.000000D+00 E= 2.945587D+00 Symmetry=b3u - MO Center= 9.3D-10, -1.2D-09, 1.6D-13, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 3.063076 9 C s 84 3.063076 10 C s - 778 -3.063076 75 C s 792 -3.063076 76 C s - 42 -2.613148 7 C s 56 -2.613148 8 C s - 806 2.613148 77 C s 820 2.613148 78 C s - 116 -2.471586 14 C s 130 -2.471586 15 C s - - Vector 819 Occ=0.000000D+00 E= 2.945756D+00 Symmetry=ag - MO Center= -7.5D-09, -6.2D-10, 1.9D-13, r^2= 9.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 3.084300 9 C s 84 3.084300 10 C s - 778 3.084300 75 C s 792 3.084300 76 C s - 42 -2.694650 7 C s 56 -2.694650 8 C s - 806 -2.694650 77 C s 820 -2.694650 78 C s - 116 -2.370921 14 C s 130 -2.370921 15 C s - - Vector 820 Occ=0.000000D+00 E= 2.945896D+00 Symmetry=b1g - MO Center= 1.2D-09, 8.3D-11, 5.9D-14, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 -1.367789 35 C s 352 1.367789 36 C s - 510 1.367789 49 C s 524 -1.367789 50 C s - 306 1.299795 31 C s 320 -1.299795 32 C s - 542 -1.299795 53 C s 556 1.299795 54 C s - 100 1.233313 11 N py 766 -1.233313 74 N py - - Vector 821 Occ=0.000000D+00 E= 2.950850D+00 Symmetry=b2u - MO Center= -3.6D-09, -4.0D-10, 1.8D-13, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 3.496360 42 C s 438 -3.496360 43 C s - 338 2.905312 35 C s 352 -2.905312 36 C s - 510 2.905312 49 C s 524 -2.905312 50 C s - 306 -2.235634 31 C s 320 2.235634 32 C s - 394 -2.241330 39 C s 408 2.241330 40 C s - - Vector 822 Occ=0.000000D+00 E= 2.976013D+00 Symmetry=b2u - MO Center= -5.7D-09, 1.6D-09, -2.6D-13, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 3.736861 35 C s 352 -3.736861 36 C s - 510 3.736861 49 C s 524 -3.736861 50 C s - 340 3.667299 35 C py 354 3.667299 36 C py - 512 3.667299 49 C py 526 3.667299 50 C py - 394 -3.579675 39 C s 408 3.579675 40 C s - - Vector 823 Occ=0.000000D+00 E= 2.978401D+00 Symmetry=b1g - MO Center= 2.3D-08, 2.6D-10, 5.2D-14, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 -2.099637 29 C s 292 2.099637 30 C s - 570 2.099637 55 C s 584 -2.099637 56 C s - 232 2.017030 24 C s 246 -2.017030 25 C s - 616 -2.017030 60 C s 630 2.017030 61 C s - 70 1.784230 9 C s 84 -1.784230 10 C s - - Vector 824 Occ=0.000000D+00 E= 2.983958D+00 Symmetry=b3u - MO Center= 8.4D-11, -1.7D-09, 3.6D-13, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 -2.171937 31 C s 320 -2.171937 32 C s - 542 2.171937 53 C s 556 2.171937 54 C s - 98 2.122919 11 N s 764 -2.122919 74 N s - 176 1.712590 20 N s 190 1.712590 21 N s - 672 -1.712590 64 N s 686 -1.712590 65 N s - - Vector 825 Occ=0.000000D+00 E= 2.984943D+00 Symmetry=ag - MO Center= -1.7D-10, -1.6D-10, 3.4D-13, r^2= 9.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 2.192772 11 N s 764 2.192772 74 N s - 204 -1.602662 22 C s 218 -1.602662 23 C s - 644 -1.602662 62 C s 658 -1.602662 63 C s - 176 1.458602 20 N s 190 1.458602 21 N s - 672 1.458602 64 N s 686 1.458602 65 N s - - Vector 826 Occ=0.000000D+00 E= 2.986581D+00 Symmetry=b3u - MO Center= 1.2D-07, 5.8D-09, -1.7D-13, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 2.451171 28 N s 598 -2.451171 57 N s - 232 -2.226767 24 C s 246 -2.226767 25 C s - 616 2.226767 60 C s 630 2.226767 61 C s - 278 2.202153 29 C s 292 2.202153 30 C s - 570 -2.202153 55 C s 584 -2.202153 56 C s - - Vector 827 Occ=0.000000D+00 E= 2.987071D+00 Symmetry=b2u - MO Center= -2.8D-08, -3.5D-10, -1.4D-13, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 232 -2.715202 24 C s 246 2.715202 25 C s - 616 -2.715202 60 C s 630 2.715202 61 C s - 116 2.665831 14 C s 130 -2.665831 15 C s - 732 2.665831 70 C s 746 -2.665831 71 C s - 338 -2.636414 35 C s 352 2.636414 36 C s - - Vector 828 Occ=0.000000D+00 E= 2.994514D+00 Symmetry=ag - MO Center= -1.2D-07, -2.1D-11, -4.3D-14, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 2.972216 28 N s 598 2.972216 57 N s - 278 2.774595 29 C s 292 2.774595 30 C s - 570 2.774595 55 C s 584 2.774595 56 C s - 306 -2.623338 31 C s 320 -2.623338 32 C s - 542 -2.623338 53 C s 556 -2.623338 54 C s - - Vector 829 Occ=0.000000D+00 E= 2.998652D+00 Symmetry=b1g - MO Center= 3.6D-10, -9.2D-10, 8.2D-15, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 4.824267 35 C s 352 -4.824267 36 C s - 510 -4.824267 49 C s 524 4.824267 50 C s - 306 -2.532291 31 C s 320 2.532291 32 C s - 542 2.532291 53 C s 556 -2.532291 54 C s - 339 -2.376650 35 C px 353 2.376650 36 C px - - Vector 830 Occ=0.000000D+00 E= 3.019156D+00 Symmetry=b1g - MO Center= 4.2D-08, -3.0D-10, -4.1D-14, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.169628 3 C s 24 -3.169628 4 C s - 838 -3.169628 81 C s 852 3.169628 82 C s - 42 -1.931477 7 C s 56 1.931477 8 C s - 806 1.931477 77 C s 820 -1.931477 78 C s - 176 1.823011 20 N s 190 -1.823011 21 N s - - Vector 831 Occ=0.000000D+00 E= 3.021778D+00 Symmetry=b2u - MO Center= -3.2D-08, 7.1D-10, 9.1D-14, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.857306 3 C s 24 -2.857306 4 C s - 838 2.857306 81 C s 852 -2.857306 82 C s - 394 -1.974137 39 C s 408 1.974137 40 C s - 454 -1.974137 45 C s 468 1.974137 46 C s - 424 1.854257 42 C s 438 -1.854257 43 C s - - Vector 832 Occ=0.000000D+00 E= 3.044706D+00 Symmetry=b3u - MO Center= 4.0D-10, -3.3D-10, 2.2D-13, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 232 1.571482 24 C s 246 1.571482 25 C s - 616 -1.571482 60 C s 630 -1.571482 61 C s - 264 -1.473324 28 N s 598 1.473324 57 N s - 144 1.207206 16 C s 158 1.207206 17 C s - 704 -1.207206 68 C s 718 -1.207206 69 C s - - Vector 833 Occ=0.000000D+00 E= 3.084967D+00 Symmetry=ag - MO Center= 7.2D-09, 3.1D-09, -1.0D-13, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 -1.874124 16 C s 158 -1.874124 17 C s - 704 -1.874124 68 C s 718 -1.874124 69 C s - 204 1.795823 22 C s 218 1.795823 23 C s - 644 1.795823 62 C s 658 1.795823 63 C s - 116 1.740919 14 C s 130 1.740919 15 C s - - Vector 834 Occ=0.000000D+00 E= 3.092258D+00 Symmetry=ag - MO Center= -4.9D-09, 8.8D-10, 2.9D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.629644 42 C s 438 1.629644 43 C s - 306 -1.239875 31 C s 320 -1.239875 32 C s - 542 -1.239875 53 C s 556 -1.239875 54 C s - 339 -1.033029 35 C px 353 -1.033029 36 C px - 511 1.033029 49 C px 525 1.033029 50 C px - - Vector 835 Occ=0.000000D+00 E= 3.099796D+00 Symmetry=b3u - MO Center= -1.4D-08, 1.1D-09, 1.8D-14, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 1.498369 22 C s 218 1.498369 23 C s - 644 -1.498369 62 C s 658 -1.498369 63 C s - 144 -1.482692 16 C s 158 -1.482692 17 C s - 704 1.482692 68 C s 718 1.482692 69 C s - 116 1.400150 14 C s 130 1.400150 15 C s - - Vector 836 Occ=0.000000D+00 E= 3.117665D+00 Symmetry=b2u - MO Center= 2.8D-08, -3.4D-09, -6.8D-14, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 3.358675 42 C s 438 -3.358675 43 C s - 394 -2.354618 39 C s 408 2.354618 40 C s - 454 -2.354618 45 C s 468 2.354618 46 C s - 338 -1.961321 35 C s 352 1.961321 36 C s - 510 -1.961321 49 C s 524 1.961321 50 C s - - Vector 837 Occ=0.000000D+00 E= 3.125139D+00 Symmetry=b1g - MO Center= -2.2D-08, -4.6D-09, -9.0D-14, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 2.529759 35 C s 352 -2.529759 36 C s - 510 -2.529759 49 C s 524 2.529759 50 C s - 306 -1.687407 31 C s 320 1.687407 32 C s - 396 -1.688584 39 C py 410 -1.688584 40 C py - 456 1.688584 45 C py 470 1.688584 46 C py - - Vector 838 Occ=0.000000D+00 E= 3.136769D+00 Symmetry=ag - MO Center= 1.5D-08, 2.8D-09, -7.8D-14, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.369104 29 C s 292 1.369104 30 C s - 570 1.369104 55 C s 584 1.369104 56 C s - 338 1.201884 35 C s 352 1.201884 36 C s - 510 1.201884 49 C s 524 1.201884 50 C s - 306 -1.179048 31 C s 320 -1.179048 32 C s - - Vector 839 Occ=0.000000D+00 E= 3.143640D+00 Symmetry=b3u - MO Center= -1.2D-08, 3.1D-09, -2.8D-14, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.487818 29 C s 292 1.487818 30 C s - 570 -1.487818 55 C s 584 -1.487818 56 C s - 306 -1.256219 31 C s 320 -1.256219 32 C s - 542 1.256219 53 C s 556 1.256219 54 C s - 338 1.052910 35 C s 352 1.052910 36 C s - - Vector 840 Occ=0.000000D+00 E= 3.143667D+00 Symmetry=b2u - MO Center= 2.9D-09, -5.0D-09, -8.0D-14, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 2.899832 42 C s 438 -2.899832 43 C s - 70 -2.035232 9 C s 84 2.035232 10 C s - 778 -2.035232 75 C s 792 2.035232 76 C s - 394 -1.943938 39 C s 408 1.943938 40 C s - 454 -1.943938 45 C s 468 1.943938 46 C s - - Vector 841 Occ=0.000000D+00 E= 3.146510D+00 Symmetry=b1g - MO Center= 1.9D-08, -8.9D-09, -2.2D-13, r^2= 9.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 1.863881 9 C s 84 -1.863881 10 C s - 778 -1.863881 75 C s 792 1.863881 76 C s - 42 -1.232025 7 C s 56 1.232025 8 C s - 806 1.232025 77 C s 820 -1.232025 78 C s - 204 1.211704 22 C s 218 -1.211704 23 C s - - Vector 842 Occ=0.000000D+00 E= 3.159175D+00 Symmetry=b2u - MO Center= -8.5D-09, 4.2D-10, -2.2D-13, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 5.584824 42 C s 438 -5.584824 43 C s - 394 -4.259825 39 C s 408 4.259825 40 C s - 454 -4.259825 45 C s 468 4.259825 46 C s - 338 -2.690752 35 C s 352 2.690752 36 C s - 510 -2.690752 49 C s 524 2.690752 50 C s - - Vector 843 Occ=0.000000D+00 E= 3.171185D+00 Symmetry=b1g - MO Center= -2.1D-08, -1.5D-10, -1.3D-16, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 3.737236 35 C s 352 -3.737236 36 C s - 510 -3.737236 49 C s 524 3.737236 50 C s - 339 -3.086581 35 C px 353 3.086581 36 C px - 511 -3.086581 49 C px 525 3.086581 50 C px - 306 -2.736812 31 C s 320 2.736812 32 C s - - Vector 844 Occ=0.000000D+00 E= 3.185554D+00 Symmetry=b2u - MO Center= -4.6D-09, 6.3D-11, -4.2D-14, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 5.651880 39 C s 408 -5.651880 40 C s - 454 5.651880 45 C s 468 -5.651880 46 C s - 424 -5.450214 42 C s 438 5.450214 43 C s - 426 -2.894343 42 C py 440 -2.894343 43 C py - 338 2.751339 35 C s 352 -2.751339 36 C s - - Vector 845 Occ=0.000000D+00 E= 3.191641D+00 Symmetry=b1g - MO Center= -6.6D-10, -1.2D-09, -1.5D-14, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 340 2.585382 35 C py 354 2.585382 36 C py - 396 -2.584836 39 C py 410 -2.584836 40 C py - 456 2.584836 45 C py 470 2.584836 46 C py - 512 -2.585382 49 C py 526 -2.585382 50 C py - 338 2.555649 35 C s 352 -2.555649 36 C s - - Vector 846 Occ=0.000000D+00 E= 3.214945D+00 Symmetry=ag - MO Center= 6.7D-08, 1.7D-09, -6.9D-14, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 0.897427 9 C s 84 0.897427 10 C s - 778 0.897427 75 C s 792 0.897427 76 C s - 116 -0.692783 14 C s 130 -0.692783 15 C s - 732 -0.692783 70 C s 746 -0.692783 71 C s - 278 -0.634255 29 C s 292 -0.634255 30 C s - - Vector 847 Occ=0.000000D+00 E= 3.217406D+00 Symmetry=b3u - MO Center= -6.7D-08, 6.6D-09, -4.2D-14, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 0.880080 9 C s 84 0.880080 10 C s - 778 -0.880080 75 C s 792 -0.880080 76 C s - 116 -0.703717 14 C s 130 -0.703717 15 C s - 732 0.703717 70 C s 746 0.703717 71 C s - 117 0.591147 14 C px 131 0.591147 15 C px - - Vector 848 Occ=0.000000D+00 E= 3.247265D+00 Symmetry=b2u - MO Center= 1.6D-08, -1.5D-09, 6.3D-14, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 2.149566 31 C s 320 -2.149566 32 C s - 542 2.149566 53 C s 556 -2.149566 54 C s - 424 -1.897590 42 C s 438 1.897590 43 C s - 278 -1.401216 29 C s 292 1.401216 30 C s - 570 -1.401216 55 C s 584 1.401216 56 C s - - Vector 849 Occ=0.000000D+00 E= 3.274829D+00 Symmetry=b1g - MO Center= -3.4D-09, -1.4D-09, 3.7D-14, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 1.565063 39 C py 410 1.565063 40 C py - 456 -1.565063 45 C py 470 -1.565063 46 C py - 340 -1.284614 35 C py 354 -1.284614 36 C py - 512 1.284614 49 C py 526 1.284614 50 C py - 278 1.250800 29 C s 292 -1.250800 30 C s - - Vector 850 Occ=0.000000D+00 E= 3.289339D+00 Symmetry=ag - MO Center= 2.4D-07, -2.1D-10, -9.4D-14, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 -0.931987 31 C s 320 -0.931987 32 C s - 542 -0.931987 53 C s 556 -0.931987 54 C s - 338 0.920529 35 C s 352 0.920529 36 C s - 510 0.920529 49 C s 524 0.920529 50 C s - 232 0.877498 24 C s 246 0.877498 25 C s - - Vector 851 Occ=0.000000D+00 E= 3.293461D+00 Symmetry=b3u - MO Center= -2.4D-07, 1.6D-09, 4.3D-15, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 232 0.872004 24 C s 246 0.872004 25 C s - 616 -0.872004 60 C s 630 -0.872004 61 C s - 338 0.835839 35 C s 352 0.835839 36 C s - 510 -0.835839 49 C s 524 -0.835839 50 C s - 306 -0.808964 31 C s 320 -0.808964 32 C s - - Vector 852 Occ=0.000000D+00 E= 3.329923D+00 Symmetry=b2u - MO Center= -3.3D-08, -9.9D-10, 6.2D-14, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 1.447389 31 C s 320 -1.447389 32 C s - 542 1.447389 53 C s 556 -1.447389 54 C s - 234 1.220862 24 C py 248 1.220862 25 C py - 424 -1.225869 42 C s 438 1.225869 43 C s - 618 1.220862 60 C py 632 1.220862 61 C py - - Vector 853 Occ=0.000000D+00 E= 3.359091D+00 Symmetry=b1g - MO Center= 2.3D-08, -4.7D-10, 8.1D-14, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.559310 29 C s 292 -1.559310 30 C s - 570 -1.559310 55 C s 584 1.559310 56 C s - 340 -1.402408 35 C py 354 -1.402408 36 C py - 512 1.402408 49 C py 526 1.402408 50 C py - 396 1.306130 39 C py 410 1.306130 40 C py - - Vector 854 Occ=0.000000D+00 E= 3.409106D+00 Symmetry=b2u - MO Center= -6.0D-10, 4.1D-10, 2.4D-14, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 1.578332 35 C s 352 -1.578332 36 C s - 510 1.578332 49 C s 524 -1.578332 50 C s - 307 -1.377612 31 C px 321 1.377612 32 C px - 543 1.377612 53 C px 557 -1.377612 54 C px - 266 1.030611 28 N py 600 1.030611 57 N py - - Vector 855 Occ=0.000000D+00 E= 3.443367D+00 Symmetry=ag - MO Center= -5.7D-11, -1.2D-10, 1.9D-13, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.126327 29 C s 292 1.126327 30 C s - 570 1.126327 55 C s 584 1.126327 56 C s - 306 -0.847654 31 C s 320 -0.847654 32 C s - 542 -0.847654 53 C s 556 -0.847654 54 C s - 232 -0.829573 24 C s 246 -0.829573 25 C s - - Vector 856 Occ=0.000000D+00 E= 3.443636D+00 Symmetry=b3u - MO Center= 8.9D-11, -2.2D-10, 9.3D-14, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.124511 29 C s 292 1.124511 30 C s - 570 -1.124511 55 C s 584 -1.124511 56 C s - 232 -0.836343 24 C s 246 -0.836343 25 C s - 616 0.836343 60 C s 630 0.836343 61 C s - 306 -0.823779 31 C s 320 -0.823779 32 C s - - Vector 857 Occ=0.000000D+00 E= 3.445871D+00 Symmetry=b1g - MO Center= -1.6D-09, 8.9D-10, 3.9D-14, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 1.470304 9 C s 84 -1.470304 10 C s - 778 -1.470304 75 C s 792 1.470304 76 C s - 43 -1.298878 7 C px 57 1.298878 8 C px - 807 -1.298878 77 C px 821 1.298878 78 C px - 100 -1.169810 11 N py 766 1.169810 74 N py - - Vector 858 Occ=0.000000D+00 E= 3.458842D+00 Symmetry=ag - MO Center= 5.0D-10, 5.2D-11, 6.7D-14, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 1.125693 14 C py 132 -1.125693 15 C py - 734 1.125693 70 C py 748 -1.125693 71 C py - 177 1.094314 20 N px 191 1.094314 21 N px - 234 -1.091232 24 C py 248 1.091232 25 C py - 618 -1.091232 60 C py 632 1.091232 61 C py - - Vector 859 Occ=0.000000D+00 E= 3.458961D+00 Symmetry=b3u - MO Center= 6.4D-10, -3.2D-10, 6.8D-14, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 1.122895 14 C py 132 -1.122895 15 C py - 734 -1.122895 70 C py 748 1.122895 71 C py - 177 1.092620 20 N px 191 1.092620 21 N px - 673 1.092620 64 N px 687 1.092620 65 N px - 234 -1.081821 24 C py 248 1.081821 25 C py - - Vector 860 Occ=0.000000D+00 E= 3.472174D+00 Symmetry=b2u - MO Center= 9.3D-09, 4.1D-10, 9.7D-14, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 1.514446 9 C s 84 -1.514446 10 C s - 778 1.514446 75 C s 792 -1.514446 76 C s - 43 -1.274033 7 C px 57 1.274033 8 C px - 807 1.274033 77 C px 821 -1.274033 78 C px - 100 -1.101008 11 N py 766 -1.101008 74 N py - - Vector 861 Occ=0.000000D+00 E= 3.510770D+00 Symmetry=b1g - MO Center= -7.4D-09, 2.1D-10, 2.6D-14, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 -1.592549 39 C py 410 -1.592549 40 C py - 456 1.592549 45 C py 470 1.592549 46 C py - 307 1.552505 31 C px 321 -1.552505 32 C px - 543 1.552505 53 C px 557 -1.552505 54 C px - 266 -1.253464 28 N py 600 1.253464 57 N py - - Vector 862 Occ=0.000000D+00 E= 3.558116D+00 Symmetry=b2u - MO Center= 2.0D-09, 1.4D-10, 7.5D-14, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 1.606030 39 C s 408 -1.606030 40 C s - 454 1.606030 45 C s 468 -1.606030 46 C s - 424 -1.573820 42 C s 438 1.573820 43 C s - 339 1.419918 35 C px 353 -1.419918 36 C px - 511 -1.419918 49 C px 525 1.419918 50 C px - - Vector 863 Occ=0.000000D+00 E= 3.623802D+00 Symmetry=b2u - MO Center= 4.6D-09, 5.5D-12, 6.3D-14, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 1.536017 39 C py 410 1.536017 40 C py - 456 1.536017 45 C py 470 1.536017 46 C py - 307 -1.270906 31 C px 321 1.270906 32 C px - 543 1.270906 53 C px 557 -1.270906 54 C px - 340 -1.244505 35 C py 354 -1.244505 36 C py - - Vector 864 Occ=0.000000D+00 E= 3.652521D+00 Symmetry=b1g - MO Center= -6.9D-09, 7.5D-11, 3.8D-14, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 -1.093231 35 C s 352 1.093231 36 C s - 510 1.093231 49 C s 524 -1.093231 50 C s - 307 1.070301 31 C px 321 -1.070301 32 C px - 543 1.070301 53 C px 557 -1.070301 54 C px - 278 0.994284 29 C s 292 -0.994284 30 C s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 14339.845545355545 0.000000000000 0.000000000000 - 0.000000000000 145931.325740887638 0.000000000000 - 0.000000000000 0.000000000000 160271.171286243130 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -193.000000 -193.000000 386.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 -0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - - 2 2 0 0 -145.351327 -38269.413556 -38269.413556 76393.475784 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -185.725237 -3955.625174 -3955.625174 7725.525112 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -250.843262 -125.421631 -125.421631 0.000000 - - int_init: cando_txs set to always be F - int_init: cando_txs set to always be F - NWChem TDDFT Module - ------------------- - - - p2ta_VEMExc_StressTest: Porphyrin in DMSO with RI fitting - - - General Information - ------------------- - No. of orbitals : 1728 - Alpha orbitals : 864 - Beta orbitals : 864 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 864 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.00 - CAM-Becke88 Exchange Functional 1.00 - Lee-Yang-Parr Correlation Functional 1.00 - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.33 - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 386 - Alpha electrons : 193 - Beta electrons : 193 - No. of roots : 5 - Max subspacesize : 5000 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - van der Waals surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -24.14363160 -2.55902249 0.00000000 1.200 - 2 -24.14363160 2.55902249 0.00000000 1.200 - 3 -22.53939260 -1.27403438 0.00000000 1.850 - 4 -22.53939260 1.27403438 0.00000000 1.850 - 5 -20.62731559 -5.98910113 0.00000000 1.200 - 6 -20.62731559 5.98910113 0.00000000 1.200 - 7 -19.89984972 -2.03995295 0.00000000 1.850 - 8 -19.89984972 2.03995295 0.00000000 1.850 - 9 -19.13913992 -4.56288207 0.00000000 1.850 - 10 -19.13913992 4.56288207 0.00000000 1.850 - 11 -18.33900250 0.00000000 0.00000000 1.890 - 12 -17.11214248 -9.64951356 0.00000000 1.200 - 13 -17.11214248 9.64951356 0.00000000 1.200 - 14 -16.67674415 -5.45777918 0.00000000 1.850 - 15 -16.67674415 5.45777918 0.00000000 1.850 - 16 -15.84899885 -8.02982550 0.00000000 1.850 - 17 -15.84899885 8.02982550 0.00000000 1.850 - 18 -14.56318155 -2.05661185 0.00000000 1.200 - 19 -14.56318155 2.05661185 0.00000000 1.200 - 20 -14.54605729 -3.98659059 0.00000000 1.890 - 21 -14.54605729 3.98659059 0.00000000 1.890 - 22 -13.26886156 -8.03518743 0.00000000 1.850 - 23 -13.26886156 8.03518743 0.00000000 1.850 - 24 -12.43102269 -5.46592885 0.00000000 1.850 - 25 -12.43102269 5.46592885 0.00000000 1.850 - 26 -12.00931985 -9.65721935 0.00000000 1.200 - 27 -12.00931985 9.65721935 0.00000000 1.200 - 28 -10.69282476 0.00000000 0.00000000 1.890 - 29 -9.95223349 -4.59147379 0.00000000 1.850 - 30 -9.95223349 4.59147379 0.00000000 1.850 - 31 -9.19250194 -2.08868209 0.00000000 1.850 - 32 -9.19250194 2.08868209 0.00000000 1.850 - 33 -8.44402683 -5.99606269 0.00000000 1.200 - 34 -8.44402683 5.99606269 0.00000000 1.200 - 35 -6.52233904 -1.35448310 0.00000000 1.850 - 36 -6.52233904 1.35448310 0.00000000 1.850 - 37 -4.50040525 -2.73535752 0.00000000 1.890 - 38 -4.50040525 2.73535752 0.00000000 1.890 - 39 -2.28808117 -1.35847964 0.00000000 1.850 - 40 -2.28808117 1.35847964 0.00000000 1.850 - 41 0.00000000 -4.70937134 0.00000000 1.200 - 42 0.00000000 -2.65092222 0.00000000 1.850 - 43 0.00000000 2.65092222 0.00000000 1.850 - 44 0.00000000 4.70937134 0.00000000 1.200 - 45 2.28808117 -1.35847964 0.00000000 1.850 - 46 2.28808117 1.35847964 0.00000000 1.850 - 47 4.50040525 -2.73535752 0.00000000 1.890 - 48 4.50040525 2.73535752 0.00000000 1.890 - 49 6.52233904 -1.35448310 0.00000000 1.850 - 50 6.52233904 1.35448310 0.00000000 1.850 - 51 8.44402683 -5.99606269 0.00000000 1.200 - 52 8.44402683 5.99606269 0.00000000 1.200 - 53 9.19250194 -2.08868209 0.00000000 1.850 - 54 9.19250194 2.08868209 0.00000000 1.850 - 55 9.95223349 -4.59147379 0.00000000 1.850 - 56 9.95223349 4.59147379 0.00000000 1.850 - 57 10.69282476 0.00000000 0.00000000 1.890 - 58 12.00931985 -9.65721935 0.00000000 1.200 - 59 12.00931985 9.65721935 0.00000000 1.200 - 60 12.43102269 -5.46592885 0.00000000 1.850 - 61 12.43102269 5.46592885 0.00000000 1.850 - 62 13.26886156 -8.03518743 0.00000000 1.850 - 63 13.26886156 8.03518743 0.00000000 1.850 - 64 14.54605729 -3.98659059 0.00000000 1.890 - 65 14.54605729 3.98659059 0.00000000 1.890 - 66 14.56318155 -2.05661185 0.00000000 1.200 - 67 14.56318155 2.05661185 0.00000000 1.200 - 68 15.84899885 -8.02982550 0.00000000 1.850 - 69 15.84899885 8.02982550 0.00000000 1.850 - 70 16.67674415 -5.45777918 0.00000000 1.850 - 71 16.67674415 5.45777918 0.00000000 1.850 - 72 17.11214248 -9.64951356 0.00000000 1.200 - 73 17.11214248 9.64951356 0.00000000 1.200 - 74 18.33900250 0.00000000 0.00000000 1.890 - 75 19.13913992 -4.56288207 0.00000000 1.850 - 76 19.13913992 4.56288207 0.00000000 1.850 - 77 19.89984972 -2.03995295 0.00000000 1.850 - 78 19.89984972 2.03995295 0.00000000 1.850 - 79 20.62731559 -5.98910113 0.00000000 1.200 - 80 20.62731559 5.98910113 0.00000000 1.200 - 81 22.53939260 -1.27403438 0.00000000 1.850 - 82 22.53939260 1.27403438 0.00000000 1.850 - 83 24.14363160 -2.55902249 0.00000000 1.200 - 84 24.14363160 2.55902249 0.00000000 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 54, 0 ) 0 - 2 ( 54, 0 ) 0 - 3 ( 52, 0 ) 0 - 4 ( 52, 0 ) 0 - 5 ( 56, 0 ) 0 - 6 ( 56, 0 ) 0 - 7 ( 24, 0 ) 0 - 8 ( 24, 0 ) 0 - 9 ( 46, 0 ) 0 - 10 ( 46, 0 ) 0 - 11 ( 40, 0 ) 0 - 12 ( 54, 0 ) 0 - 13 ( 54, 0 ) 0 - 14 ( 30, 0 ) 0 - 15 ( 30, 0 ) 0 - 16 ( 50, 0 ) 0 - 17 ( 50, 0 ) 0 - 18 ( 14, 0 ) 0 - 19 ( 14, 0 ) 0 - 20 ( 40, 0 ) 0 - 21 ( 40, 0 ) 0 - 22 ( 50, 0 ) 0 - 23 ( 50, 0 ) 0 - 24 ( 30, 0 ) 0 - 25 ( 30, 0 ) 0 - 26 ( 54, 0 ) 0 - 27 ( 54, 0 ) 0 - 28 ( 40, 0 ) 0 - 29 ( 42, 0 ) 0 - 30 ( 42, 0 ) 0 - 31 ( 26, 0 ) 0 - 32 ( 26, 0 ) 0 - 33 ( 52, 0 ) 0 - 34 ( 52, 0 ) 0 - 35 ( 26, 0 ) 0 - 36 ( 26, 0 ) 0 - 37 ( 58, 0 ) 0 - 38 ( 58, 0 ) 0 - 39 ( 26, 0 ) 0 - 40 ( 26, 0 ) 0 - 41 ( 48, 0 ) 0 - 42 ( 36, 0 ) 0 - 43 ( 36, 0 ) 0 - 44 ( 48, 0 ) 0 - 45 ( 26, 0 ) 0 - 46 ( 26, 0 ) 0 - 47 ( 58, 0 ) 0 - 48 ( 58, 0 ) 0 - 49 ( 26, 0 ) 0 - 50 ( 26, 0 ) 0 - 51 ( 52, 0 ) 0 - 52 ( 52, 0 ) 0 - 53 ( 26, 0 ) 0 - 54 ( 26, 0 ) 0 - 55 ( 42, 0 ) 0 - 56 ( 42, 0 ) 0 - 57 ( 40, 0 ) 0 - 58 ( 54, 0 ) 0 - 59 ( 54, 0 ) 0 - 60 ( 30, 0 ) 0 - 61 ( 30, 0 ) 0 - 62 ( 50, 0 ) 0 - 63 ( 50, 0 ) 0 - 64 ( 40, 0 ) 0 - 65 ( 40, 0 ) 0 - 66 ( 14, 0 ) 0 - 67 ( 14, 0 ) 0 - 68 ( 50, 0 ) 0 - 69 ( 50, 0 ) 0 - 70 ( 30, 0 ) 0 - 71 ( 30, 0 ) 0 - 72 ( 54, 0 ) 0 - 73 ( 54, 0 ) 0 - 74 ( 40, 0 ) 0 - 75 ( 46, 0 ) 0 - 76 ( 46, 0 ) 0 - 77 ( 24, 0 ) 0 - 78 ( 24, 0 ) 0 - 79 ( 56, 0 ) 0 - 80 ( 56, 0 ) 0 - 81 ( 52, 0 ) 0 - 82 ( 52, 0 ) 0 - 83 ( 54, 0 ) 0 - 84 ( 54, 0 ) 0 - number of -cosmo- surface points = 3464 - molecular surface = 715.772 angstrom**2 - molecular volume = 757.764 angstrom**3 - nat: 84 - ixmem: 360248 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = -0.683 - SMD-CDS SASA (angstrom**2) = 768.830 - - - Memory Information - ------------------ - Available GA space size is 5706717262 doubles - Available MA space size is 228427356 doubles - Length of a trial vector is 129503 - Estimated peak GA usage is 2624200854 doubles - Estimated peak MA usage is 18000 doubles - - 5 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 193 194 b2u -0.256 -0.056 5.442 - 2 1 192 194 b1g -0.263 -0.056 5.642 - 3 1 191 194 b3u -0.266 -0.056 5.727 - 4 1 190 194 ag -0.266 -0.056 5.738 - 5 1 193 195 b1g -0.256 -0.044 5.765 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 5 0 0.22E+00 0.10+100 124.0 - 2 15 0 0.13E+00 0.40E-01 300.0 - 3 25 0 0.88E-01 0.15E-01 301.4 - 4 35 0 0.58E-01 0.82E-02 302.1 - 5 45 0 0.45E-01 0.59E-02 301.9 - 6 55 0 0.26E-01 0.25E-02 302.1 - 7 65 0 0.15E-01 0.65E-03 301.9 - 8 75 0 0.80E-02 0.23E-03 302.1 - 9 84 1 0.20E-02 0.37E-04 134.7 - 10 92 1 0.78E-03 0.33E-05 130.6 - 11 98 3 0.29E-03 0.54E-06 125.5 - 12 101 4 0.12E-03 0.82E-07 115.7 - 13 102 5 0.64E-04 0.73E-08 110.2 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -2419.325960175820 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b2u 0.072163078 a.u. 1.9637 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.93906 Z -0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0424234932 - Electric Quadrupole 0.0000000000 - Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0424234932 - - sigma_e = 8.3313 Angstrom - sigma_h = 8.3779 Angstrom - |d_h->e| = 0.0000 Angstrom - d_exc = 4.7095 Angstrom - d_CD1 = 0.0466 Angstrom - d_CD2 = -8.3546 Angstrom - d_CD3 = 4.7095 Angstrom - Pearson C.C. = 0.8411 - - Occ. 174 b2g --- Virt. 200 au -0.06247 X - Occ. 175 b3g --- Virt. 204 b1u 0.05775 X - Occ. 176 b1u --- Virt. 201 b3g -0.07029 X - Occ. 177 au --- Virt. 205 b2g 0.06300 X - Occ. 189 b3g --- Virt. 198 b1u 0.08181 X - Occ. 190 b1u --- Virt. 197 b3g -0.42889 X - Occ. 190 b1u --- Virt. 197 b3g -0.12528 Y - Occ. 191 b2g --- Virt. 196 au -0.44945 X - Occ. 191 b2g --- Virt. 196 au -0.12520 Y - Occ. 191 b2g --- Virt. 200 au -0.05001 X - Occ. 191 b2g --- Virt. 202 au -0.05056 X - Occ. 192 au --- Virt. 195 b2g -0.52196 X - Occ. 192 au --- Virt. 195 b2g -0.10359 Y - Occ. 193 b3g --- Virt. 194 b1u -0.54441 X - Occ. 193 b3g --- Virt. 194 b1u -0.08071 Y - Occ. 193 b3g --- Virt. 198 b1u 0.23603 X - Occ. 193 b3g --- Virt. 198 b1u 0.06542 Y - ---------------------------------------------------------------------------- - Root 2 singlet b1g 0.072625296 a.u. 1.9762 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 12.17688 XZ 0.00000 - Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000003025 - Magnetic Dipole 0.0000027528 - Total Oscillator Strength 0.0000030552 - - sigma_e = 8.3794 Angstrom - sigma_h = 8.4047 Angstrom - |d_h->e| = 0.0000 Angstrom - d_exc = 4.6606 Angstrom - d_CD1 = 0.0253 Angstrom - d_CD2 = -8.3920 Angstrom - d_CD3 = 4.6606 Angstrom - Pearson C.C. = 0.8458 - - Occ. 174 b2g --- Virt. 201 b3g -0.07247 X - Occ. 175 b3g --- Virt. 205 b2g 0.05817 X - Occ. 176 b1u --- Virt. 200 au -0.05827 X - Occ. 177 au --- Virt. 204 b1u 0.06324 X - Occ. 189 b3g --- Virt. 195 b2g -0.08125 X - Occ. 190 b1u --- Virt. 196 au -0.45303 X - Occ. 190 b1u --- Virt. 196 au -0.12500 Y - Occ. 190 b1u --- Virt. 200 au -0.05238 X - Occ. 190 b1u --- Virt. 202 au -0.05232 X - Occ. 191 b2g --- Virt. 197 b3g -0.43448 X - Occ. 191 b2g --- Virt. 197 b3g -0.12541 Y - Occ. 192 au --- Virt. 194 b1u -0.49883 X - Occ. 192 au --- Virt. 194 b1u -0.08245 Y - Occ. 192 au --- Virt. 198 b1u 0.25397 X - Occ. 192 au --- Virt. 198 b1u 0.06665 Y - Occ. 193 b3g --- Virt. 195 b2g -0.55009 X - Occ. 193 b3g --- Virt. 195 b2g -0.10332 Y - ---------------------------------------------------------------------------- - Root 3 singlet b3u 0.084338077 a.u. 2.2950 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.61278 Y -0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0211126880 - Electric Quadrupole 0.0000000000 - Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0211126880 - - sigma_e = 8.3315 Angstrom - sigma_h = 8.3569 Angstrom - |d_h->e| = 0.0000 Angstrom - d_exc = 4.8206 Angstrom - d_CD1 = 0.0254 Angstrom - d_CD2 = -8.3442 Angstrom - d_CD3 = 4.8206 Angstrom - Pearson C.C. = 0.8331 - - Occ. 177 au --- Virt. 201 b3g 0.06588 X - Occ. 189 b3g --- Virt. 196 au 0.05776 X - Occ. 189 b3g --- Virt. 200 au 0.06406 X - Occ. 190 b1u --- Virt. 195 b2g -0.48691 X - Occ. 190 b1u --- Virt. 195 b2g -0.07452 Y - Occ. 191 b2g --- Virt. 194 b1u -0.46879 X - Occ. 191 b2g --- Virt. 194 b1u -0.05903 Y - Occ. 191 b2g --- Virt. 198 b1u 0.23030 X - Occ. 192 au --- Virt. 197 b3g 0.45983 X - Occ. 192 au --- Virt. 197 b3g 0.09268 Y - Occ. 193 b3g --- Virt. 196 au 0.52444 X - Occ. 193 b3g --- Virt. 196 au 0.09195 Y - ---------------------------------------------------------------------------- - Root 4 singlet ag 0.085012159 a.u. 2.3133 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z 0.00000 - Transition Moments XX 1.99899 XY -0.00000 XZ -0.00000 - Transition Moments YY -1.23012 YZ -0.00000 ZZ 0.00756 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000000087 - Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0000000087 - - sigma_e = 8.3724 Angstrom - sigma_h = 8.3860 Angstrom - |d_h->e| = 0.0000 Angstrom - d_exc = 4.7655 Angstrom - d_CD1 = 0.0136 Angstrom - d_CD2 = -8.3792 Angstrom - d_CD3 = 4.7655 Angstrom - Pearson C.C. = 0.8383 - - Occ. 174 b2g --- Virt. 205 b2g -0.05074 X - Occ. 175 b3g --- Virt. 201 b3g -0.06090 X - Occ. 177 au --- Virt. 200 au -0.06110 X - Occ. 189 b3g --- Virt. 197 b3g -0.08605 X - Occ. 190 b1u --- Virt. 194 b1u 0.48219 X - Occ. 190 b1u --- Virt. 194 b1u 0.05621 Y - Occ. 190 b1u --- Virt. 198 b1u -0.23618 X - Occ. 191 b2g --- Virt. 195 b2g 0.50574 X - Occ. 191 b2g --- Virt. 195 b2g 0.07289 Y - Occ. 192 au --- Virt. 196 au -0.48238 X - Occ. 192 au --- Virt. 196 au -0.09290 Y - Occ. 193 b3g --- Virt. 197 b3g -0.46418 X - Occ. 193 b3g --- Virt. 197 b3g -0.08973 Y - ---------------------------------------------------------------------------- - Root 5 singlet b2u 0.113642594 a.u. 3.0924 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 1.35867 Z -0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.1398548788 - Electric Quadrupole 0.0000000000 - Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.1398548788 - - sigma_e = 4.7066 Angstrom - sigma_h = 6.8173 Angstrom - |d_h->e| = 0.0000 Angstrom - d_exc = 6.3627 Angstrom - d_CD1 = 2.1107 Angstrom - d_CD2 = -5.7619 Angstrom - d_CD3 = 6.3627 Angstrom - Pearson C.C. = 0.4386 - - Occ. 177 au --- Virt. 199 b2g -0.07483 X - Occ. 188 b2g --- Virt. 196 au 0.09805 X - Occ. 188 b2g --- Virt. 200 au -0.08392 X - Occ. 189 b3g --- Virt. 194 b1u -0.27693 X - Occ. 189 b3g --- Virt. 198 b1u -0.18333 X - Occ. 190 b1u --- Virt. 197 b3g -0.24231 X - Occ. 191 b2g --- Virt. 196 au -0.25102 X - Occ. 192 au --- Virt. 195 b2g -0.05306 Y - Occ. 192 au --- Virt. 199 b2g 0.22008 X - Occ. 193 b3g --- Virt. 194 b1u 0.63518 X - Occ. 193 b3g --- Virt. 194 b1u -0.05151 Y - Occ. 193 b3g --- Virt. 198 b1u 0.52741 X - - Target root = 1 - Target symmetry = none - Ground state energy = -2419.325960175820 - Excitation energy = 0.072163077667 - Excited state energy = -2419.253797098153 - - stored tddft:energy -2419.2537970981530 - fn_civecs: ./p2ta-vem-ri.civecs_singlet - open iostat 0 - - CI vectors are stored in ./p2ta-vem-ri.civecs_singlet - - - NWChem TDDFT Gradient Module - ---------------------------- - - - int_init: cando_txs set to always be F - int_init: cando_txs set to always be F - ./p2ta-vem-ri.civecs_singlet - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - van der Waals surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -24.14363160 -2.55902249 0.00000000 1.200 - 2 -24.14363160 2.55902249 0.00000000 1.200 - 3 -22.53939260 -1.27403438 0.00000000 1.850 - 4 -22.53939260 1.27403438 0.00000000 1.850 - 5 -20.62731559 -5.98910113 0.00000000 1.200 - 6 -20.62731559 5.98910113 0.00000000 1.200 - 7 -19.89984972 -2.03995295 0.00000000 1.850 - 8 -19.89984972 2.03995295 0.00000000 1.850 - 9 -19.13913992 -4.56288207 0.00000000 1.850 - 10 -19.13913992 4.56288207 0.00000000 1.850 - 11 -18.33900250 0.00000000 0.00000000 1.890 - 12 -17.11214248 -9.64951356 0.00000000 1.200 - 13 -17.11214248 9.64951356 0.00000000 1.200 - 14 -16.67674415 -5.45777918 0.00000000 1.850 - 15 -16.67674415 5.45777918 0.00000000 1.850 - 16 -15.84899885 -8.02982550 0.00000000 1.850 - 17 -15.84899885 8.02982550 0.00000000 1.850 - 18 -14.56318155 -2.05661185 0.00000000 1.200 - 19 -14.56318155 2.05661185 0.00000000 1.200 - 20 -14.54605729 -3.98659059 0.00000000 1.890 - 21 -14.54605729 3.98659059 0.00000000 1.890 - 22 -13.26886156 -8.03518743 0.00000000 1.850 - 23 -13.26886156 8.03518743 0.00000000 1.850 - 24 -12.43102269 -5.46592885 0.00000000 1.850 - 25 -12.43102269 5.46592885 0.00000000 1.850 - 26 -12.00931985 -9.65721935 0.00000000 1.200 - 27 -12.00931985 9.65721935 0.00000000 1.200 - 28 -10.69282476 0.00000000 0.00000000 1.890 - 29 -9.95223349 -4.59147379 0.00000000 1.850 - 30 -9.95223349 4.59147379 0.00000000 1.850 - 31 -9.19250194 -2.08868209 0.00000000 1.850 - 32 -9.19250194 2.08868209 0.00000000 1.850 - 33 -8.44402683 -5.99606269 0.00000000 1.200 - 34 -8.44402683 5.99606269 0.00000000 1.200 - 35 -6.52233904 -1.35448310 0.00000000 1.850 - 36 -6.52233904 1.35448310 0.00000000 1.850 - 37 -4.50040525 -2.73535752 0.00000000 1.890 - 38 -4.50040525 2.73535752 0.00000000 1.890 - 39 -2.28808117 -1.35847964 0.00000000 1.850 - 40 -2.28808117 1.35847964 0.00000000 1.850 - 41 0.00000000 -4.70937134 0.00000000 1.200 - 42 0.00000000 -2.65092222 0.00000000 1.850 - 43 0.00000000 2.65092222 0.00000000 1.850 - 44 0.00000000 4.70937134 0.00000000 1.200 - 45 2.28808117 -1.35847964 0.00000000 1.850 - 46 2.28808117 1.35847964 0.00000000 1.850 - 47 4.50040525 -2.73535752 0.00000000 1.890 - 48 4.50040525 2.73535752 0.00000000 1.890 - 49 6.52233904 -1.35448310 0.00000000 1.850 - 50 6.52233904 1.35448310 0.00000000 1.850 - 51 8.44402683 -5.99606269 0.00000000 1.200 - 52 8.44402683 5.99606269 0.00000000 1.200 - 53 9.19250194 -2.08868209 0.00000000 1.850 - 54 9.19250194 2.08868209 0.00000000 1.850 - 55 9.95223349 -4.59147379 0.00000000 1.850 - 56 9.95223349 4.59147379 0.00000000 1.850 - 57 10.69282476 0.00000000 0.00000000 1.890 - 58 12.00931985 -9.65721935 0.00000000 1.200 - 59 12.00931985 9.65721935 0.00000000 1.200 - 60 12.43102269 -5.46592885 0.00000000 1.850 - 61 12.43102269 5.46592885 0.00000000 1.850 - 62 13.26886156 -8.03518743 0.00000000 1.850 - 63 13.26886156 8.03518743 0.00000000 1.850 - 64 14.54605729 -3.98659059 0.00000000 1.890 - 65 14.54605729 3.98659059 0.00000000 1.890 - 66 14.56318155 -2.05661185 0.00000000 1.200 - 67 14.56318155 2.05661185 0.00000000 1.200 - 68 15.84899885 -8.02982550 0.00000000 1.850 - 69 15.84899885 8.02982550 0.00000000 1.850 - 70 16.67674415 -5.45777918 0.00000000 1.850 - 71 16.67674415 5.45777918 0.00000000 1.850 - 72 17.11214248 -9.64951356 0.00000000 1.200 - 73 17.11214248 9.64951356 0.00000000 1.200 - 74 18.33900250 0.00000000 0.00000000 1.890 - 75 19.13913992 -4.56288207 0.00000000 1.850 - 76 19.13913992 4.56288207 0.00000000 1.850 - 77 19.89984972 -2.03995295 0.00000000 1.850 - 78 19.89984972 2.03995295 0.00000000 1.850 - 79 20.62731559 -5.98910113 0.00000000 1.200 - 80 20.62731559 5.98910113 0.00000000 1.200 - 81 22.53939260 -1.27403438 0.00000000 1.850 - 82 22.53939260 1.27403438 0.00000000 1.850 - 83 24.14363160 -2.55902249 0.00000000 1.200 - 84 24.14363160 2.55902249 0.00000000 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 54, 0 ) 0 - 2 ( 54, 0 ) 0 - 3 ( 52, 0 ) 0 - 4 ( 52, 0 ) 0 - 5 ( 56, 0 ) 0 - 6 ( 56, 0 ) 0 - 7 ( 24, 0 ) 0 - 8 ( 24, 0 ) 0 - 9 ( 46, 0 ) 0 - 10 ( 46, 0 ) 0 - 11 ( 40, 0 ) 0 - 12 ( 54, 0 ) 0 - 13 ( 54, 0 ) 0 - 14 ( 30, 0 ) 0 - 15 ( 30, 0 ) 0 - 16 ( 50, 0 ) 0 - 17 ( 50, 0 ) 0 - 18 ( 14, 0 ) 0 - 19 ( 14, 0 ) 0 - 20 ( 40, 0 ) 0 - 21 ( 40, 0 ) 0 - 22 ( 50, 0 ) 0 - 23 ( 50, 0 ) 0 - 24 ( 30, 0 ) 0 - 25 ( 30, 0 ) 0 - 26 ( 54, 0 ) 0 - 27 ( 54, 0 ) 0 - 28 ( 40, 0 ) 0 - 29 ( 42, 0 ) 0 - 30 ( 42, 0 ) 0 - 31 ( 26, 0 ) 0 - 32 ( 26, 0 ) 0 - 33 ( 52, 0 ) 0 - 34 ( 52, 0 ) 0 - 35 ( 26, 0 ) 0 - 36 ( 26, 0 ) 0 - 37 ( 58, 0 ) 0 - 38 ( 58, 0 ) 0 - 39 ( 26, 0 ) 0 - 40 ( 26, 0 ) 0 - 41 ( 48, 0 ) 0 - 42 ( 36, 0 ) 0 - 43 ( 36, 0 ) 0 - 44 ( 48, 0 ) 0 - 45 ( 26, 0 ) 0 - 46 ( 26, 0 ) 0 - 47 ( 58, 0 ) 0 - 48 ( 58, 0 ) 0 - 49 ( 26, 0 ) 0 - 50 ( 26, 0 ) 0 - 51 ( 52, 0 ) 0 - 52 ( 52, 0 ) 0 - 53 ( 26, 0 ) 0 - 54 ( 26, 0 ) 0 - 55 ( 42, 0 ) 0 - 56 ( 42, 0 ) 0 - 57 ( 40, 0 ) 0 - 58 ( 54, 0 ) 0 - 59 ( 54, 0 ) 0 - 60 ( 30, 0 ) 0 - 61 ( 30, 0 ) 0 - 62 ( 50, 0 ) 0 - 63 ( 50, 0 ) 0 - 64 ( 40, 0 ) 0 - 65 ( 40, 0 ) 0 - 66 ( 14, 0 ) 0 - 67 ( 14, 0 ) 0 - 68 ( 50, 0 ) 0 - 69 ( 50, 0 ) 0 - 70 ( 30, 0 ) 0 - 71 ( 30, 0 ) 0 - 72 ( 54, 0 ) 0 - 73 ( 54, 0 ) 0 - 74 ( 40, 0 ) 0 - 75 ( 46, 0 ) 0 - 76 ( 46, 0 ) 0 - 77 ( 24, 0 ) 0 - 78 ( 24, 0 ) 0 - 79 ( 56, 0 ) 0 - 80 ( 56, 0 ) 0 - 81 ( 52, 0 ) 0 - 82 ( 52, 0 ) 0 - 83 ( 54, 0 ) 0 - 84 ( 54, 0 ) 0 - number of -cosmo- surface points = 3464 - molecular surface = 715.772 angstrom**2 - molecular volume = 757.764 angstrom**3 - nat: 84 - ixmem: 360248 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = -0.683 - SMD-CDS SASA (angstrom**2) = 768.830 - - p2ta_VEMExc_StressTest: Porphyrin in DMSO with RI fitting - - - Calculated gradients of: - Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 3176.8s wall: 3176.8s - - nroot: 1 -TDDFT Energy Check( 1) = 0.07216307765954 - - -Iterative solution of linear equations - No. of variables 129503 - No. of equations 1 - Maximum subspace 40 - Iterations 250 - Convergence 1.0D-05 - Start time 3716.6 - - - iter nsub residual time - ---- ------ -------- --------- - 1 1 4.14D-03 3825.4 - 2 2 1.87D-03 3935.2 - 3 3 1.48D-03 4044.6 - 4 4 1.17D-03 4154.2 - 5 5 5.01D-04 4264.7 - 6 6 3.11D-04 4374.6 - 7 7 1.23D-04 4485.4 - 8 8 3.35D-05 4595.3 - 9 9 1.58D-05 4704.3 - 10 10 5.58D-06 4812.9 - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - Multipole analysis of the density - --------------------------------- - - L x y z total - - - - - ----- - 0 0 0 0 -0.000000 - - 1 1 0 0 0.000000 - 1 0 1 0 -0.000000 - 1 0 0 1 -0.000000 - - 2 2 0 0 -140.312247 - 2 1 1 0 0.000000 - 2 1 0 1 0.000000 - 2 0 2 0 -187.131125 - 2 0 1 1 -0.000000 - 2 0 0 2 -250.779362 - - - No. of electrons (tr(P*S)): 0.3860000E+03 - - - COSMO-VEM solvation results - --------------------------- - Reference for the VEM model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; - Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 - - excitation spectrum data: GS = initial state, ES = final state - iteration #1 - (1) GS equilibrium total free energy = -2419.3248721878 - (2) GS polarization free energy = -0.0459728374 ( -1.2510 eV) - (3) GSRF ES total free energy = -2419.2527091102 - (4) GSRF ES polarization free energy = -0.0452703373 ( -1.2319 eV) - (5) GSRF excitation energy (3) - (1) = 0.0721630777 ( 1.9637 eV) - (6) cGSRF ES total free energy = -2419.2527366657 - (7) cGSRF ES polarization free energy = -0.0452978928 ( -1.2326 eV) - (8) fast polarization component of (7) = -0.0232475375 ( -0.6326 eV) - (9) 1/2 * delV * delQdyn term = -0.0000275555 ( -0.0007 eV) - (10) cGSRF excitation energy (6) - (1) = 0.0721355222 ( 1.9629 eV) - - TDDFT Gradient time cpu: 2163.7s wall: 2163.7s - - NWChem DFT Module - ----------------- - - - p2ta_VEMExc_StressTest: Porphyrin in DMSO with RI fitting - - - int_init: cando_txs set to always be F - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - H 6-31G* 2 2 2s - C 6-31G* 6 14 3s2p1d - N 6-31G* 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 165 - au 55 - b1g 151 - b1u 61 - b2g 59 - b2u 157 - b3g 57 - b3u 159 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - van der Waals surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -24.14363160 -2.55902249 0.00000000 1.200 - 2 -24.14363160 2.55902249 0.00000000 1.200 - 3 -22.53939260 -1.27403438 0.00000000 1.850 - 4 -22.53939260 1.27403438 0.00000000 1.850 - 5 -20.62731559 -5.98910113 0.00000000 1.200 - 6 -20.62731559 5.98910113 0.00000000 1.200 - 7 -19.89984972 -2.03995295 0.00000000 1.850 - 8 -19.89984972 2.03995295 0.00000000 1.850 - 9 -19.13913992 -4.56288207 0.00000000 1.850 - 10 -19.13913992 4.56288207 0.00000000 1.850 - 11 -18.33900250 0.00000000 0.00000000 1.890 - 12 -17.11214248 -9.64951356 0.00000000 1.200 - 13 -17.11214248 9.64951356 0.00000000 1.200 - 14 -16.67674415 -5.45777918 0.00000000 1.850 - 15 -16.67674415 5.45777918 0.00000000 1.850 - 16 -15.84899885 -8.02982550 0.00000000 1.850 - 17 -15.84899885 8.02982550 0.00000000 1.850 - 18 -14.56318155 -2.05661185 0.00000000 1.200 - 19 -14.56318155 2.05661185 0.00000000 1.200 - 20 -14.54605729 -3.98659059 0.00000000 1.890 - 21 -14.54605729 3.98659059 0.00000000 1.890 - 22 -13.26886156 -8.03518743 0.00000000 1.850 - 23 -13.26886156 8.03518743 0.00000000 1.850 - 24 -12.43102269 -5.46592885 0.00000000 1.850 - 25 -12.43102269 5.46592885 0.00000000 1.850 - 26 -12.00931985 -9.65721935 0.00000000 1.200 - 27 -12.00931985 9.65721935 0.00000000 1.200 - 28 -10.69282476 0.00000000 0.00000000 1.890 - 29 -9.95223349 -4.59147379 0.00000000 1.850 - 30 -9.95223349 4.59147379 0.00000000 1.850 - 31 -9.19250194 -2.08868209 0.00000000 1.850 - 32 -9.19250194 2.08868209 0.00000000 1.850 - 33 -8.44402683 -5.99606269 0.00000000 1.200 - 34 -8.44402683 5.99606269 0.00000000 1.200 - 35 -6.52233904 -1.35448310 0.00000000 1.850 - 36 -6.52233904 1.35448310 0.00000000 1.850 - 37 -4.50040525 -2.73535752 0.00000000 1.890 - 38 -4.50040525 2.73535752 0.00000000 1.890 - 39 -2.28808117 -1.35847964 0.00000000 1.850 - 40 -2.28808117 1.35847964 0.00000000 1.850 - 41 0.00000000 -4.70937134 0.00000000 1.200 - 42 0.00000000 -2.65092222 0.00000000 1.850 - 43 0.00000000 2.65092222 0.00000000 1.850 - 44 0.00000000 4.70937134 0.00000000 1.200 - 45 2.28808117 -1.35847964 0.00000000 1.850 - 46 2.28808117 1.35847964 0.00000000 1.850 - 47 4.50040525 -2.73535752 0.00000000 1.890 - 48 4.50040525 2.73535752 0.00000000 1.890 - 49 6.52233904 -1.35448310 0.00000000 1.850 - 50 6.52233904 1.35448310 0.00000000 1.850 - 51 8.44402683 -5.99606269 0.00000000 1.200 - 52 8.44402683 5.99606269 0.00000000 1.200 - 53 9.19250194 -2.08868209 0.00000000 1.850 - 54 9.19250194 2.08868209 0.00000000 1.850 - 55 9.95223349 -4.59147379 0.00000000 1.850 - 56 9.95223349 4.59147379 0.00000000 1.850 - 57 10.69282476 0.00000000 0.00000000 1.890 - 58 12.00931985 -9.65721935 0.00000000 1.200 - 59 12.00931985 9.65721935 0.00000000 1.200 - 60 12.43102269 -5.46592885 0.00000000 1.850 - 61 12.43102269 5.46592885 0.00000000 1.850 - 62 13.26886156 -8.03518743 0.00000000 1.850 - 63 13.26886156 8.03518743 0.00000000 1.850 - 64 14.54605729 -3.98659059 0.00000000 1.890 - 65 14.54605729 3.98659059 0.00000000 1.890 - 66 14.56318155 -2.05661185 0.00000000 1.200 - 67 14.56318155 2.05661185 0.00000000 1.200 - 68 15.84899885 -8.02982550 0.00000000 1.850 - 69 15.84899885 8.02982550 0.00000000 1.850 - 70 16.67674415 -5.45777918 0.00000000 1.850 - 71 16.67674415 5.45777918 0.00000000 1.850 - 72 17.11214248 -9.64951356 0.00000000 1.200 - 73 17.11214248 9.64951356 0.00000000 1.200 - 74 18.33900250 0.00000000 0.00000000 1.890 - 75 19.13913992 -4.56288207 0.00000000 1.850 - 76 19.13913992 4.56288207 0.00000000 1.850 - 77 19.89984972 -2.03995295 0.00000000 1.850 - 78 19.89984972 2.03995295 0.00000000 1.850 - 79 20.62731559 -5.98910113 0.00000000 1.200 - 80 20.62731559 5.98910113 0.00000000 1.200 - 81 22.53939260 -1.27403438 0.00000000 1.850 - 82 22.53939260 1.27403438 0.00000000 1.850 - 83 24.14363160 -2.55902249 0.00000000 1.200 - 84 24.14363160 2.55902249 0.00000000 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 54, 0 ) 0 - 2 ( 54, 0 ) 0 - 3 ( 52, 0 ) 0 - 4 ( 52, 0 ) 0 - 5 ( 56, 0 ) 0 - 6 ( 56, 0 ) 0 - 7 ( 24, 0 ) 0 - 8 ( 24, 0 ) 0 - 9 ( 46, 0 ) 0 - 10 ( 46, 0 ) 0 - 11 ( 40, 0 ) 0 - 12 ( 54, 0 ) 0 - 13 ( 54, 0 ) 0 - 14 ( 30, 0 ) 0 - 15 ( 30, 0 ) 0 - 16 ( 50, 0 ) 0 - 17 ( 50, 0 ) 0 - 18 ( 14, 0 ) 0 - 19 ( 14, 0 ) 0 - 20 ( 40, 0 ) 0 - 21 ( 40, 0 ) 0 - 22 ( 50, 0 ) 0 - 23 ( 50, 0 ) 0 - 24 ( 30, 0 ) 0 - 25 ( 30, 0 ) 0 - 26 ( 54, 0 ) 0 - 27 ( 54, 0 ) 0 - 28 ( 40, 0 ) 0 - 29 ( 42, 0 ) 0 - 30 ( 42, 0 ) 0 - 31 ( 26, 0 ) 0 - 32 ( 26, 0 ) 0 - 33 ( 52, 0 ) 0 - 34 ( 52, 0 ) 0 - 35 ( 26, 0 ) 0 - 36 ( 26, 0 ) 0 - 37 ( 58, 0 ) 0 - 38 ( 58, 0 ) 0 - 39 ( 26, 0 ) 0 - 40 ( 26, 0 ) 0 - 41 ( 48, 0 ) 0 - 42 ( 36, 0 ) 0 - 43 ( 36, 0 ) 0 - 44 ( 48, 0 ) 0 - 45 ( 26, 0 ) 0 - 46 ( 26, 0 ) 0 - 47 ( 58, 0 ) 0 - 48 ( 58, 0 ) 0 - 49 ( 26, 0 ) 0 - 50 ( 26, 0 ) 0 - 51 ( 52, 0 ) 0 - 52 ( 52, 0 ) 0 - 53 ( 26, 0 ) 0 - 54 ( 26, 0 ) 0 - 55 ( 42, 0 ) 0 - 56 ( 42, 0 ) 0 - 57 ( 40, 0 ) 0 - 58 ( 54, 0 ) 0 - 59 ( 54, 0 ) 0 - 60 ( 30, 0 ) 0 - 61 ( 30, 0 ) 0 - 62 ( 50, 0 ) 0 - 63 ( 50, 0 ) 0 - 64 ( 40, 0 ) 0 - 65 ( 40, 0 ) 0 - 66 ( 14, 0 ) 0 - 67 ( 14, 0 ) 0 - 68 ( 50, 0 ) 0 - 69 ( 50, 0 ) 0 - 70 ( 30, 0 ) 0 - 71 ( 30, 0 ) 0 - 72 ( 54, 0 ) 0 - 73 ( 54, 0 ) 0 - 74 ( 40, 0 ) 0 - 75 ( 46, 0 ) 0 - 76 ( 46, 0 ) 0 - 77 ( 24, 0 ) 0 - 78 ( 24, 0 ) 0 - 79 ( 56, 0 ) 0 - 80 ( 56, 0 ) 0 - 81 ( 52, 0 ) 0 - 82 ( 52, 0 ) 0 - 83 ( 54, 0 ) 0 - 84 ( 54, 0 ) 0 - number of -cosmo- surface points = 3464 - molecular surface = 715.772 angstrom**2 - molecular volume = 757.764 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 1.000 1.200 - 2 1.000 1.200 - 3 6.000 1.850 - 4 6.000 1.850 - 5 1.000 1.200 - 6 1.000 1.200 - 7 6.000 1.850 - 8 6.000 1.850 - 9 6.000 1.850 - 10 6.000 1.850 - 11 7.000 1.890 - 12 1.000 1.200 - 13 1.000 1.200 - 14 6.000 1.850 - 15 6.000 1.850 - 16 6.000 1.850 - 17 6.000 1.850 - 18 1.000 1.200 - 19 1.000 1.200 - 20 7.000 1.890 - 21 7.000 1.890 - 22 6.000 1.850 - 23 6.000 1.850 - 24 6.000 1.850 - 25 6.000 1.850 - 26 1.000 1.200 - 27 1.000 1.200 - 28 7.000 1.890 - 29 6.000 1.850 - 30 6.000 1.850 - 31 6.000 1.850 - 32 6.000 1.850 - 33 1.000 1.200 - 34 1.000 1.200 - 35 6.000 1.850 - 36 6.000 1.850 - 37 7.000 1.890 - 38 7.000 1.890 - 39 6.000 1.850 - 40 6.000 1.850 - 41 1.000 1.200 - 42 6.000 1.850 - 43 6.000 1.850 - 44 1.000 1.200 - 45 6.000 1.850 - 46 6.000 1.850 - 47 7.000 1.890 - 48 7.000 1.890 - 49 6.000 1.850 - 50 6.000 1.850 - 51 1.000 1.200 - 52 1.000 1.200 - 53 6.000 1.850 - 54 6.000 1.850 - 55 6.000 1.850 - 56 6.000 1.850 - 57 7.000 1.890 - 58 1.000 1.200 - 59 1.000 1.200 - 60 6.000 1.850 - 61 6.000 1.850 - 62 6.000 1.850 - 63 6.000 1.850 - 64 7.000 1.890 - 65 7.000 1.890 - 66 1.000 1.200 - 67 1.000 1.200 - 68 6.000 1.850 - 69 6.000 1.850 - 70 6.000 1.850 - 71 6.000 1.850 - 72 1.000 1.200 - 73 1.000 1.200 - 74 7.000 1.890 - 75 6.000 1.850 - 76 6.000 1.850 - 77 6.000 1.850 - 78 6.000 1.850 - 79 1.000 1.200 - 80 1.000 1.200 - 81 6.000 1.850 - 82 6.000 1.850 - 83 1.000 1.200 - 84 1.000 1.200 - ...... end of -cosmo- initialization ...... - - - nat: 84 - ixmem: 360248 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = -0.683 - SMD-CDS SASA (angstrom**2) = 768.830 - - int_init: cando_txs set to always be F - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 84 - No. of electrons : 386 - Alpha electrons : 193 - Beta electrons : 193 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 864 - number of shells: 400 - A Charge density fitting basis will be used. - CD basis - number of functions: 3128 - number of shells: 1000 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.000 - CAM-Becke88 Exchange Functional 1.000 - Lee-Yang-Parr Correlation Functional 1.000 - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.33 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - H 0.35 45 14.0 434 - C 0.70 49 14.0 434 - N 0.65 49 14.0 434 - Grid pruning is: on - Number of quadrature shells: 4012 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -p2ta_VEMExc_StressTest: Porphyrin in DMSO with RI fitting - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 b1g 2 b2u 3 b3u 4 ag 5 b1g - 6 b2u 7 b3u 8 ag 9 ag 10 b3u - 11 ag 12 b3u 13 ag 14 b3u 15 b2u - 16 b1g 17 b3u 18 ag 19 b2u 20 b1g - 21 b1g 22 b2u 23 b3u 24 ag 25 b2u - 26 b1g 27 ag 28 b3u 29 b3u 30 ag - 31 b1g 32 b2u 33 ag 34 b3u 35 b2u - 36 b1g 37 b2u 38 b1g 39 ag 40 b3u - 41 b2u 42 ag 43 b1g 44 b2u 45 b3u - 46 ag 47 b1g 48 b2u 49 b3u 50 ag - 51 b2u 52 b1g 53 b3u 54 ag 55 ag - 56 b3u 57 b1g 58 b2u 59 ag 60 b3u - 61 ag 62 b3u 63 b2u 64 b1g 65 ag - 66 b3u 67 ag 68 b3u 69 b2u 70 b1g - 71 ag 72 b2u 73 b1g 74 b3u 75 ag - 76 b2u 77 b1g 78 b3u 79 ag 80 b2u - 81 b1g 82 b3u 83 b2u 84 ag 85 b3u - 86 ag 87 b3u 88 b1g 89 b2u 90 ag - 91 b1g 92 b3u 93 ag 94 b3u 95 b2u - 96 b1g 97 ag 98 ag 99 b3u 100 b2u - 101 b1g 102 b2u 103 b3u 104 b1g 105 ag - 106 b3u 107 b2u 108 b1g 109 ag 110 b2u - 111 ag 112 b1g 113 b2u 114 b3u 115 b1g - 116 ag 117 b3u 118 b3u 119 ag 120 b2u - 121 b1g 122 b3u 123 b1u 124 ag 125 b2g - 126 b2u 127 b3u 128 ag 129 b1u 130 b2g - 131 b3g 132 au 133 b3u 134 b1g 135 b2u - 136 b2u 137 b1g 138 b2u 139 ag 140 b3u - 141 b1u 142 ag 143 b1g 144 b3u 145 b2g - 146 b2u 147 b1u 148 b1g 149 ag 150 b3u - 151 b2u 152 ag 153 b3u 154 b2g 155 ag - 156 b1g 157 b3g 158 b2u 159 b3u 160 ag - 161 b1g 162 b2u 163 b1g 164 au 165 b1g - 166 b2u 167 b3g 168 b1g 169 au 170 b2u - 171 b1u 172 ag 173 b3u 174 b2g 175 b3g - 176 b1u 177 au 178 b3u 179 ag 180 b2g - 181 b1u 182 b3g 183 au 184 b3u 185 ag - 186 b2g 187 b1u 188 b2g 189 b3g 190 b1u - 191 b2g 192 au 193 b3g 194 b1u 195 b2g - 196 au 197 b3g 198 b1u 199 b2g 200 au - 201 b3g 202 au 203 b1u - - Time after variat. SCF: 5342.8 - - 3 Center 2 Electron Integral Information - ---------------------------------------- - Maximum number of 3-center 2e- integrals is: 2335039488. - This is reduced with Schwarz screening to: 385785624. - Incore requires a per proc buffer size of: 5936945. - Minimum dble words available (all nodes) is: 228416340 - This is reduced (for later use) to: 227187639 - proc 0 Suggested buffer size is: 5936945 - Max Suggested buffer size is: 7641705 - no. integral batches is: 1000 - - Incore memory use for 3-center 2e- integrals is turned off. - Time prior to 1st pass: 5342.8 - - Grid_pts file = /big_scratch/p2ta-vem-ri.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 10 Max. recs in file = 14475008 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 85.62 85618673 - Stack Space remaining (MW): 142.67 142674716 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0 1 -2419.3257769256 -9.00D+03 2.05D-11 5360.2 - d= 0,ls=0.0 2 -2419.3257769256 2.73D-11 3.62D-11 5377.5 - - - Total DFT energy = -2419.325776925551 - One electron energy = -16395.939635543964 - Coulomb energy = 7726.616334741548 - Exchange-Corr. energy = -336.435270337992 - Nuclear repulsion energy = 6581.279899957251 - - COSMO energy = 5.152894257608 - - Numeric. integr. density = 386.000131807880 - - Total iterative time = 34.8s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 45.0 45.0 - au 6.0 6.0 - b1g 36.0 36.0 - b1u 9.0 9.0 - b2g 9.0 9.0 - b2u 38.0 38.0 - b3g 7.0 7.0 - b3u 43.0 43.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.423274D+01 Symmetry=b1g - MO Center= 1.3D-15, 1.0D-16, -3.1D-48, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 171 0.497626 20 N s 185 -0.497626 21 N s - 667 -0.497626 64 N s 681 0.497626 65 N s - 176 -0.025905 20 N s 190 0.025905 21 N s - 672 0.025905 64 N s 686 -0.025905 65 N s - - Vector 2 Occ=2.000000D+00 E=-1.423274D+01 Symmetry=b2u - MO Center= -1.8D-15, 3.9D-17, 1.3D-32, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 171 0.497626 20 N s 185 -0.497626 21 N s - 667 0.497626 64 N s 681 -0.497626 65 N s - 176 -0.025903 20 N s 190 0.025903 21 N s - 672 -0.025903 64 N s 686 0.025903 65 N s - - Vector 3 Occ=2.000000D+00 E=-1.423273D+01 Symmetry=b3u - MO Center= -2.2D-15, 2.0D-16, -3.0D-48, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 171 0.497626 20 N s 185 0.497626 21 N s - 667 -0.497626 64 N s 681 -0.497626 65 N s - 176 -0.026076 20 N s 190 -0.026076 21 N s - 672 0.026076 64 N s 686 0.026076 65 N s - - Vector 4 Occ=2.000000D+00 E=-1.423273D+01 Symmetry=ag - MO Center= 3.1D-15, 3.2D-16, -3.7D-48, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 171 0.497626 20 N s 185 0.497626 21 N s - 667 0.497626 64 N s 681 0.497626 65 N s - 176 -0.026065 20 N s 190 -0.026065 21 N s - 672 -0.026065 64 N s 686 -0.026065 65 N s - - Vector 5 Occ=2.000000D+00 E=-1.421918D+01 Symmetry=b1g - MO Center= 3.4D-16, -1.2D-16, 1.4D-49, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 361 0.497766 37 N s 375 -0.497766 38 N s - 477 -0.497766 47 N s 491 0.497766 48 N s - 366 -0.039266 37 N s 380 0.039266 38 N s - 482 0.039266 47 N s 496 -0.039266 48 N s - - Vector 6 Occ=2.000000D+00 E=-1.421918D+01 Symmetry=b2u - MO Center= 2.1D-16, -1.2D-16, 3.5D-49, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 361 0.497749 37 N s 375 -0.497749 38 N s - 477 0.497749 47 N s 491 -0.497749 48 N s - 366 -0.038567 37 N s 380 0.038567 38 N s - 482 -0.038567 47 N s 496 0.038567 48 N s - - Vector 7 Occ=2.000000D+00 E=-1.421909D+01 Symmetry=b3u - MO Center= 1.3D-16, -5.7D-17, 9.2D-34, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 361 0.497659 37 N s 375 0.497659 38 N s - 477 -0.497659 47 N s 491 -0.497659 48 N s - 366 -0.025624 37 N s 380 -0.025624 38 N s - 482 0.025624 47 N s 496 0.025624 48 N s - - Vector 8 Occ=2.000000D+00 E=-1.421908D+01 Symmetry=ag - MO Center= -8.5D-16, -1.6D-16, -6.0D-51, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 361 0.497623 37 N s 375 0.497623 38 N s - 477 0.497623 47 N s 491 0.497623 48 N s - - Vector 9 Occ=2.000000D+00 E=-1.419587D+01 Symmetry=ag - MO Center= -2.6D-15, -2.9D-20, -3.0D-33, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 259 0.703824 28 N s 593 0.703824 57 N s - 264 -0.039574 28 N s 598 -0.039574 57 N s - 260 0.027332 28 N s 594 0.027332 57 N s - - Vector 10 Occ=2.000000D+00 E=-1.419587D+01 Symmetry=b3u - MO Center= 2.2D-15, -7.1D-20, 7.2D-34, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 259 0.703824 28 N s 593 -0.703824 57 N s - 264 -0.039564 28 N s 598 0.039564 57 N s - 260 0.027332 28 N s 594 -0.027332 57 N s - - Vector 11 Occ=2.000000D+00 E=-1.417141D+01 Symmetry=ag - MO Center= -7.1D-15, -7.6D-20, 1.9D-51, r^2= 9.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 93 0.703814 11 N s 759 0.703814 74 N s - 98 -0.038332 11 N s 764 -0.038332 74 N s - 94 0.027261 11 N s 760 0.027261 74 N s - - Vector 12 Occ=2.000000D+00 E=-1.417141D+01 Symmetry=b3u - MO Center= 0.0D+00, 3.4D-20, 6.6D-50, r^2= 9.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 93 0.703814 11 N s 759 -0.703814 74 N s - 98 -0.038332 11 N s 764 0.038332 74 N s - 94 0.027261 11 N s 760 -0.027261 74 N s - - Vector 13 Occ=2.000000D+00 E=-1.014219D+01 Symmetry=ag - MO Center= -4.4D-17, -7.7D-18, 1.4D-33, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 333 0.497347 35 C s 347 0.497347 36 C s - 505 0.497347 49 C s 519 0.497347 50 C s - - Vector 14 Occ=2.000000D+00 E=-1.014219D+01 Symmetry=b3u - MO Center= -2.4D-17, 1.2D-16, 2.8D-33, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 333 0.497336 35 C s 347 0.497336 36 C s - 505 -0.497336 49 C s 519 -0.497336 50 C s - - Vector 15 Occ=2.000000D+00 E=-1.014207D+01 Symmetry=b2u - MO Center= 3.2D-16, 4.1D-16, -9.7D-49, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 333 0.497447 35 C s 347 -0.497447 36 C s - 505 0.497447 49 C s 519 -0.497447 50 C s - 338 -0.028083 35 C s 352 0.028083 36 C s - 510 -0.028083 49 C s 524 0.028083 50 C s - - Vector 16 Occ=2.000000D+00 E=-1.014207D+01 Symmetry=b1g - MO Center= -1.5D-15, -2.3D-16, 1.7D-34, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 333 0.497461 35 C s 347 -0.497461 36 C s - 505 -0.497461 49 C s 519 0.497461 50 C s - 338 -0.028402 35 C s 352 0.028402 36 C s - 510 0.028402 49 C s 524 -0.028402 50 C s - - Vector 17 Occ=2.000000D+00 E=-1.014143D+01 Symmetry=b3u - MO Center= -3.1D-16, 8.4D-17, 3.6D-50, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 389 0.497315 39 C s 403 0.497315 40 C s - 449 -0.497315 45 C s 463 -0.497315 46 C s - - Vector 18 Occ=2.000000D+00 E=-1.014138D+01 Symmetry=ag - MO Center= -3.7D-16, 1.4D-17, -3.2D-47, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 389 0.497270 39 C s 403 0.497270 40 C s - 449 0.497270 45 C s 463 0.497270 46 C s - - Vector 19 Occ=2.000000D+00 E=-1.014130D+01 Symmetry=b2u - MO Center= -9.7D-17, -1.8D-18, 1.4D-50, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 389 0.497430 39 C s 403 -0.497430 40 C s - 449 0.497430 45 C s 463 -0.497430 46 C s - 394 -0.036976 39 C s 408 0.036976 40 C s - 454 -0.036976 45 C s 468 0.036976 46 C s - 424 0.029454 42 C s 438 -0.029454 43 C s - - Vector 20 Occ=2.000000D+00 E=-1.014129D+01 Symmetry=b1g - MO Center= 4.0D-16, 1.3D-16, -2.4D-32, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 389 0.497444 39 C s 403 -0.497444 40 C s - 449 -0.497444 45 C s 463 0.497444 46 C s - 396 -0.028012 39 C py 410 -0.028012 40 C py - 456 0.028012 45 C py 470 0.028012 46 C py - - Vector 21 Occ=2.000000D+00 E=-1.013971D+01 Symmetry=b1g - MO Center= -2.7D-15, 5.4D-17, 2.7D-49, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 227 0.497299 24 C s 241 -0.497299 25 C s - 611 -0.497299 60 C s 625 0.497299 61 C s - - Vector 22 Occ=2.000000D+00 E=-1.013971D+01 Symmetry=b2u - MO Center= 5.3D-15, -1.7D-16, 3.2D-33, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 227 0.497299 24 C s 241 -0.497299 25 C s - 611 0.497299 60 C s 625 -0.497299 61 C s - - Vector 23 Occ=2.000000D+00 E=-1.013970D+01 Symmetry=b3u - MO Center= 1.8D-15, 2.3D-16, 1.4D-49, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 227 0.497299 24 C s 241 0.497299 25 C s - 611 -0.497299 60 C s 625 -0.497299 61 C s - - Vector 24 Occ=2.000000D+00 E=-1.013970D+01 Symmetry=ag - MO Center= -1.3D-15, -1.4D-16, -6.5D-49, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 227 0.497300 24 C s 241 0.497300 25 C s - 611 0.497300 60 C s 625 0.497300 61 C s - - Vector 25 Occ=2.000000D+00 E=-1.013354D+01 Symmetry=b2u - MO Center= -1.8D-15, 2.3D-16, -1.6D-48, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 111 0.497295 14 C s 125 -0.497295 15 C s - 727 0.497295 70 C s 741 -0.497295 71 C s - - Vector 26 Occ=2.000000D+00 E=-1.013354D+01 Symmetry=b1g - MO Center= -3.6D-15, 5.8D-17, 2.1D-51, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 111 0.497295 14 C s 125 -0.497295 15 C s - 727 -0.497295 70 C s 741 0.497295 71 C s - - Vector 27 Occ=2.000000D+00 E=-1.013354D+01 Symmetry=ag - MO Center= -6.2D-15, -4.6D-16, -1.3D-49, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 111 0.497289 14 C s 125 0.497289 15 C s - 727 0.497289 70 C s 741 0.497289 71 C s - - Vector 28 Occ=2.000000D+00 E=-1.013354D+01 Symmetry=b3u - MO Center= -4.4D-15, -1.0D-16, -9.4D-49, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 111 0.497289 14 C s 125 0.497289 15 C s - 727 -0.497289 70 C s 741 -0.497289 71 C s - - Vector 29 Occ=2.000000D+00 E=-1.013196D+01 Symmetry=b3u - MO Center= 1.2D-15, 6.1D-18, 3.6D-30, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 301 0.497277 31 C s 315 0.497277 32 C s - 537 -0.497277 53 C s 551 -0.497277 54 C s - - Vector 30 Occ=2.000000D+00 E=-1.013196D+01 Symmetry=ag - MO Center= 2.0D-15, 1.1D-16, 7.2D-50, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 301 0.497279 31 C s 315 0.497279 32 C s - 537 0.497279 53 C s 551 0.497279 54 C s - - Vector 31 Occ=2.000000D+00 E=-1.013196D+01 Symmetry=b1g - MO Center= -2.2D-16, -1.4D-16, 7.2D-47, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 301 0.497389 31 C s 315 -0.497389 32 C s - 537 -0.497389 53 C s 551 0.497389 54 C s - - Vector 32 Occ=2.000000D+00 E=-1.013196D+01 Symmetry=b2u - MO Center= -7.5D-16, -1.3D-16, -3.0D-31, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 301 0.497390 31 C s 315 -0.497390 32 C s - 537 0.497390 53 C s 551 -0.497390 54 C s - - Vector 33 Occ=2.000000D+00 E=-1.011448D+01 Symmetry=ag - MO Center= 6.2D-15, -6.6D-17, -4.6D-34, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.497239 7 C s 51 0.497239 8 C s - 801 0.497239 77 C s 815 0.497239 78 C s - - Vector 34 Occ=2.000000D+00 E=-1.011448D+01 Symmetry=b3u - MO Center= -1.2D-14, -7.6D-17, -1.5D-33, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.497239 7 C s 51 0.497239 8 C s - 801 -0.497239 77 C s 815 -0.497239 78 C s - - Vector 35 Occ=2.000000D+00 E=-1.011447D+01 Symmetry=b2u - MO Center= 1.8D-15, 1.2D-17, -8.8D-49, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.497334 7 C s 51 -0.497334 8 C s - 801 0.497334 77 C s 815 -0.497334 78 C s - - Vector 36 Occ=2.000000D+00 E=-1.011447D+01 Symmetry=b1g - MO Center= -2.7D-15, -1.2D-16, -3.2D-49, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.497334 7 C s 51 -0.497334 8 C s - 801 -0.497334 77 C s 815 0.497334 78 C s - - Vector 37 Occ=2.000000D+00 E=-1.010157D+01 Symmetry=b2u - MO Center= 5.3D-15, -2.4D-16, -7.7D-51, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.497374 9 C s 79 -0.497374 10 C s - 773 0.497374 75 C s 787 -0.497374 76 C s - - Vector 38 Occ=2.000000D+00 E=-1.010157D+01 Symmetry=b1g - MO Center= -8.9D-16, 1.5D-16, 9.1D-50, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.497374 9 C s 79 -0.497374 10 C s - 773 -0.497374 75 C s 787 0.497374 76 C s - - Vector 39 Occ=2.000000D+00 E=-1.010157D+01 Symmetry=ag - MO Center= -6.2D-15, 3.3D-16, 1.5D-33, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.497359 9 C s 79 0.497359 10 C s - 773 0.497359 75 C s 787 0.497359 76 C s - - Vector 40 Occ=2.000000D+00 E=-1.010157D+01 Symmetry=b3u - MO Center= 4.4D-15, 5.5D-17, -4.2D-49, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.497359 9 C s 79 0.497359 10 C s - 773 -0.497359 75 C s 787 -0.497359 76 C s - - Vector 41 Occ=2.000000D+00 E=-1.010047D+01 Symmetry=b2u - MO Center= 9.3D-21, 8.9D-17, -6.5D-49, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 419 0.703401 42 C s 433 -0.703401 43 C s - 420 0.029057 42 C s 434 -0.029057 43 C s - 424 -0.028763 42 C s 438 0.028763 43 C s - - Vector 42 Occ=2.000000D+00 E=-1.010044D+01 Symmetry=ag - MO Center= -2.3D-22, 4.1D-16, -1.1D-48, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 419 0.703376 42 C s 433 0.703376 43 C s - 420 0.028575 42 C s 434 0.028575 43 C s - 424 -0.027307 42 C s 438 -0.027307 43 C s - - Vector 43 Occ=2.000000D+00 E=-1.009581D+01 Symmetry=b1g - MO Center= -1.7D-15, -9.7D-17, 5.3D-33, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 273 0.497383 29 C s 287 -0.497383 30 C s - 565 -0.497383 55 C s 579 0.497383 56 C s - - Vector 44 Occ=2.000000D+00 E=-1.009581D+01 Symmetry=b2u - MO Center= -1.1D-15, 3.4D-17, -7.3D-50, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 273 0.497384 29 C s 287 -0.497384 30 C s - 565 0.497384 55 C s 579 -0.497384 56 C s - - Vector 45 Occ=2.000000D+00 E=-1.009581D+01 Symmetry=b3u - MO Center= -3.3D-15, 2.8D-16, -9.2D-34, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 273 0.497375 29 C s 287 0.497375 30 C s - 565 -0.497375 55 C s 579 -0.497375 56 C s - - Vector 46 Occ=2.000000D+00 E=-1.009581D+01 Symmetry=ag - MO Center= -3.3D-15, 4.6D-16, -9.8D-50, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 273 0.497375 29 C s 287 0.497375 30 C s - 565 0.497375 55 C s 579 0.497375 56 C s - - Vector 47 Occ=2.000000D+00 E=-1.009487D+01 Symmetry=b1g - MO Center= 0.0D+00, 3.0D-17, -1.5D-51, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 139 0.496155 16 C s 153 -0.496155 17 C s - 699 -0.496155 68 C s 713 0.496155 69 C s - 199 0.034818 22 C s 213 -0.034818 23 C s - 639 -0.034818 62 C s 653 0.034818 63 C s - - Vector 48 Occ=2.000000D+00 E=-1.009487D+01 Symmetry=b2u - MO Center= -8.0D-15, 2.2D-16, -8.6D-34, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 139 0.496155 16 C s 153 -0.496155 17 C s - 699 0.496155 68 C s 713 -0.496155 69 C s - 199 0.034820 22 C s 213 -0.034820 23 C s - 639 0.034820 62 C s 653 -0.034820 63 C s - - Vector 49 Occ=2.000000D+00 E=-1.009487D+01 Symmetry=b3u - MO Center= 3.6D-15, -7.0D-17, 1.0D-34, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 139 0.496161 16 C s 153 0.496161 17 C s - 699 -0.496161 68 C s 713 -0.496161 69 C s - 199 0.034717 22 C s 213 0.034717 23 C s - 639 -0.034717 62 C s 653 -0.034717 63 C s - - Vector 50 Occ=2.000000D+00 E=-1.009487D+01 Symmetry=ag - MO Center= 3.6D-15, 6.8D-16, 6.7D-35, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 139 0.496161 16 C s 153 0.496161 17 C s - 699 0.496161 68 C s 713 0.496161 69 C s - 199 0.034718 22 C s 213 0.034718 23 C s - 639 0.034718 62 C s 653 0.034718 63 C s - - Vector 51 Occ=2.000000D+00 E=-1.009202D+01 Symmetry=b2u - MO Center= 8.9D-16, 1.6D-16, 1.0D-49, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 199 0.496160 22 C s 213 -0.496160 23 C s - 639 0.496160 62 C s 653 -0.496160 63 C s - 139 -0.034908 16 C s 153 0.034908 17 C s - 699 -0.034908 68 C s 713 0.034908 69 C s - - Vector 52 Occ=2.000000D+00 E=-1.009202D+01 Symmetry=b1g - MO Center= -2.7D-15, -1.0D-16, 5.9D-34, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 199 0.496160 22 C s 213 -0.496160 23 C s - 639 -0.496160 62 C s 653 0.496160 63 C s - 139 -0.034906 16 C s 153 0.034906 17 C s - 699 0.034906 68 C s 713 -0.034906 69 C s - - Vector 53 Occ=2.000000D+00 E=-1.009202D+01 Symmetry=b3u - MO Center= -4.4D-16, -5.7D-16, 2.4D-34, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 199 0.496165 22 C s 213 0.496165 23 C s - 639 -0.496165 62 C s 653 -0.496165 63 C s - 139 -0.034807 16 C s 153 -0.034807 17 C s - 699 0.034807 68 C s 713 0.034807 69 C s - - Vector 54 Occ=2.000000D+00 E=-1.009202D+01 Symmetry=ag - MO Center= -8.9D-16, 2.5D-16, 1.6D-34, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 199 0.496165 22 C s 213 0.496165 23 C s - 639 0.496165 62 C s 653 0.496165 63 C s - 139 -0.034807 16 C s 153 -0.034807 17 C s - 699 -0.034807 68 C s 713 -0.034807 69 C s - - Vector 55 Occ=2.000000D+00 E=-1.007881D+01 Symmetry=b3u - MO Center= 7.1D-15, 1.0D-16, -8.9D-35, r^2= 1.4D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.497327 3 C s 19 0.497327 4 C s - 833 -0.497327 81 C s 847 -0.497327 82 C s - - Vector 56 Occ=2.000000D+00 E=-1.007881D+01 Symmetry=ag - MO Center= -1.2D-14, 3.0D-17, 3.1D-50, r^2= 1.4D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.497327 3 C s 19 0.497327 4 C s - 833 0.497327 81 C s 847 0.497327 82 C s - - Vector 57 Occ=2.000000D+00 E=-1.007834D+01 Symmetry=b2u - MO Center= 1.8D-15, -1.8D-17, 3.1D-35, r^2= 1.4D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.497440 3 C s 19 -0.497440 4 C s - 833 0.497440 81 C s 847 -0.497440 82 C s - 10 -0.026752 3 C s 24 0.026752 4 C s - 838 -0.026752 81 C s 852 0.026752 82 C s - - Vector 58 Occ=2.000000D+00 E=-1.007834D+01 Symmetry=b1g - MO Center= -5.3D-15, 2.8D-17, 3.4D-34, r^2= 1.4D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.497440 3 C s 19 -0.497440 4 C s - 833 -0.497440 81 C s 847 0.497440 82 C s - 10 -0.026752 3 C s 24 0.026752 4 C s - 838 0.026752 81 C s 852 -0.026752 82 C s - - Vector 59 Occ=2.000000D+00 E=-1.111246D+00 Symmetry=ag - MO Center= 9.7D-16, 2.1D-17, -4.9D-29, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 0.134214 37 N s 380 0.134214 38 N s - 482 0.134214 47 N s 496 0.134214 48 N s - 362 0.128738 37 N s 376 0.128738 38 N s - 478 0.128738 47 N s 492 0.128738 48 N s - 334 0.113223 35 C s 348 0.113223 36 C s - - Vector 60 Occ=2.000000D+00 E=-1.107597D+00 Symmetry=b3u - MO Center= -9.4D-16, -6.1D-17, 1.7D-45, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 0.137539 37 N s 380 0.137539 38 N s - 482 -0.137539 47 N s 496 -0.137539 48 N s - 362 0.122442 37 N s 376 0.122442 38 N s - 478 -0.122442 47 N s 492 -0.122442 48 N s - 334 0.114669 35 C s 348 0.114669 36 C s - - Vector 61 Occ=2.000000D+00 E=-1.098706D+00 Symmetry=ag - MO Center= 1.3D-15, -1.3D-16, 2.5D-48, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 0.180622 20 N s 190 0.180622 21 N s - 672 0.180622 64 N s 686 0.180622 65 N s - 172 0.155724 20 N s 186 0.155724 21 N s - 668 0.155724 64 N s 682 0.155724 65 N s - 228 0.082799 24 C s 242 0.082799 25 C s - - Vector 62 Occ=2.000000D+00 E=-1.098198D+00 Symmetry=b3u - MO Center= -8.9D-16, 1.0D-16, 2.9D-45, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 0.175778 20 N s 190 0.175778 21 N s - 672 -0.175778 64 N s 686 -0.175778 65 N s - 172 0.151319 20 N s 186 0.151319 21 N s - 668 -0.151319 64 N s 682 -0.151319 65 N s - 112 0.080390 14 C s 126 0.080390 15 C s - - Vector 63 Occ=2.000000D+00 E=-1.097433D+00 Symmetry=b2u - MO Center= 0.0D+00, -2.5D-16, 3.3D-45, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 0.188984 20 N s 190 -0.188984 21 N s - 672 0.188984 64 N s 686 -0.188984 65 N s - 172 0.161701 20 N s 186 -0.161701 21 N s - 668 0.161701 64 N s 682 -0.161701 65 N s - 228 0.087237 24 C s 242 -0.087237 25 C s - - Vector 64 Occ=2.000000D+00 E=-1.097433D+00 Symmetry=b1g - MO Center= -4.4D-16, -5.0D-16, 1.1D-46, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 0.189000 20 N s 190 -0.189000 21 N s - 672 -0.189000 64 N s 686 0.189000 65 N s - 172 0.161700 20 N s 186 -0.161700 21 N s - 668 -0.161700 64 N s 682 0.161700 65 N s - 228 0.087237 24 C s 242 -0.087237 25 C s - - Vector 65 Occ=2.000000D+00 E=-1.059451D+00 Symmetry=ag - MO Center= 3.3D-16, 2.9D-17, -8.7D-29, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 0.201677 28 N s 598 0.201677 57 N s - 260 0.185535 28 N s 594 0.185535 57 N s - 302 0.114003 31 C s 316 0.114003 32 C s - 538 0.114003 53 C s 552 0.114003 54 C s - 259 -0.093724 28 N s 593 -0.093724 57 N s - - Vector 66 Occ=2.000000D+00 E=-1.055450D+00 Symmetry=b3u - MO Center= -1.9D-15, -6.8D-18, 7.1D-46, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 0.190145 28 N s 598 -0.190145 57 N s - 260 0.177511 28 N s 594 -0.177511 57 N s - 302 0.106219 31 C s 316 0.106219 32 C s - 538 -0.106219 53 C s 552 -0.106219 54 C s - 259 -0.089463 28 N s 593 0.089463 57 N s - - Vector 67 Occ=2.000000D+00 E=-1.051188D+00 Symmetry=ag - MO Center= -4.4D-15, 6.2D-18, -1.8D-46, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.199721 11 N s 764 0.199721 74 N s - 94 0.192836 11 N s 760 0.192836 74 N s - 38 0.129133 7 C s 52 0.129133 8 C s - 802 0.129133 77 C s 816 0.129133 78 C s - 93 -0.097554 11 N s 759 -0.097554 74 N s - - Vector 68 Occ=2.000000D+00 E=-1.051005D+00 Symmetry=b3u - MO Center= 3.6D-15, 6.4D-18, -1.7D-46, r^2= 9.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.189748 11 N s 764 -0.189748 74 N s - 94 0.182957 11 N s 760 -0.182957 74 N s - 38 0.122352 7 C s 52 0.122352 8 C s - 802 -0.122352 77 C s 816 -0.122352 78 C s - 93 -0.092550 11 N s 759 0.092550 74 N s - - Vector 69 Occ=2.000000D+00 E=-1.034224D+00 Symmetry=b2u - MO Center= 8.7D-16, -7.1D-17, 1.8D-40, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 0.202293 37 N s 380 -0.202293 38 N s - 482 0.202293 47 N s 496 -0.202293 48 N s - 362 0.184078 37 N s 376 -0.184078 38 N s - 478 0.184078 47 N s 492 -0.184078 48 N s - 361 -0.091080 37 N s 375 0.091080 38 N s - - Vector 70 Occ=2.000000D+00 E=-1.030575D+00 Symmetry=b1g - MO Center= 3.3D-16, 5.7D-17, 1.9D-45, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 0.215347 37 N s 380 -0.215347 38 N s - 482 -0.215347 47 N s 496 0.215347 48 N s - 362 0.187609 37 N s 376 -0.187609 38 N s - 478 -0.187609 47 N s 492 0.187609 48 N s - 361 -0.093074 37 N s 375 0.093074 38 N s - - Vector 71 Occ=2.000000D+00 E=-9.644766D-01 Symmetry=ag - MO Center= -8.0D-17, 2.8D-17, 1.2D-28, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 420 0.160016 42 C s 434 0.160016 43 C s - 390 0.125766 39 C s 404 0.125766 40 C s - 450 0.125766 45 C s 464 0.125766 46 C s - 424 0.099451 42 C s 438 0.099451 43 C s - 334 -0.088990 35 C s 348 -0.088990 36 C s - - Vector 72 Occ=2.000000D+00 E=-9.347480D-01 Symmetry=b2u - MO Center= 2.7D-15, 1.1D-16, 5.9D-40, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.103238 29 C s 288 -0.103238 30 C s - 566 0.103238 55 C s 580 -0.103238 56 C s - 66 -0.089437 9 C s 80 0.089437 10 C s - 774 -0.089437 75 C s 788 0.089437 76 C s - 228 0.084713 24 C s 242 -0.084713 25 C s - - Vector 73 Occ=2.000000D+00 E=-9.341067D-01 Symmetry=b1g - MO Center= 0.0D+00, 1.7D-16, 1.6D-40, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.101985 29 C s 288 -0.101985 30 C s - 566 -0.101985 55 C s 580 0.101985 56 C s - 66 -0.092485 9 C s 80 0.092485 10 C s - 774 0.092485 75 C s 788 -0.092485 76 C s - 228 0.086012 24 C s 242 -0.086012 25 C s - - Vector 74 Occ=2.000000D+00 E=-9.110618D-01 Symmetry=b3u - MO Center= -8.9D-16, -2.6D-17, -4.9D-25, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 112 0.106684 14 C s 126 0.106684 15 C s - 228 -0.107203 24 C s 242 -0.107203 25 C s - 612 0.107203 60 C s 626 0.107203 61 C s - 728 -0.106684 70 C s 742 -0.106684 71 C s - 274 -0.094469 29 C s 288 -0.094469 30 C s - - Vector 75 Occ=2.000000D+00 E=-9.108995D-01 Symmetry=ag - MO Center= 0.0D+00, 1.4D-16, 4.9D-32, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 228 -0.107917 24 C s 242 -0.107917 25 C s - 612 -0.107917 60 C s 626 -0.107917 61 C s - 112 0.105774 14 C s 126 0.105774 15 C s - 728 0.105774 70 C s 742 0.105774 71 C s - 274 -0.095090 29 C s 288 -0.095090 30 C s - - Vector 76 Occ=2.000000D+00 E=-9.055999D-01 Symmetry=b2u - MO Center= -8.9D-16, 1.1D-16, 6.9D-25, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 0.099441 9 C s 80 -0.099441 10 C s - 774 0.099441 75 C s 788 -0.099441 76 C s - 38 0.089474 7 C s 52 -0.089474 8 C s - 302 0.089903 31 C s 316 -0.089903 32 C s - 538 0.089903 53 C s 552 -0.089903 54 C s - - Vector 77 Occ=2.000000D+00 E=-9.037485D-01 Symmetry=b1g - MO Center= 1.3D-15, -7.8D-18, -7.5D-41, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 0.088687 9 C s 80 -0.088687 10 C s - 774 -0.088687 75 C s 788 0.088687 76 C s - 302 0.085681 31 C s 316 -0.085681 32 C s - 538 -0.085681 53 C s 552 0.085681 54 C s - 38 0.084038 7 C s 52 -0.084038 8 C s - - Vector 78 Occ=2.000000D+00 E=-9.031281D-01 Symmetry=b3u - MO Center= -8.9D-16, 2.2D-16, -9.4D-41, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 0.130614 20 N s 190 0.130614 21 N s - 672 -0.130614 64 N s 686 -0.130614 65 N s - 140 -0.117888 16 C s 154 -0.117888 17 C s - 200 -0.117736 22 C s 214 -0.117736 23 C s - 640 0.117736 62 C s 654 0.117736 63 C s - - Vector 79 Occ=2.000000D+00 E=-9.026783D-01 Symmetry=ag - MO Center= 0.0D+00, 2.5D-16, -2.9D-30, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 0.133356 20 N s 190 0.133356 21 N s - 672 0.133356 64 N s 686 0.133356 65 N s - 140 -0.120772 16 C s 154 -0.120772 17 C s - 700 -0.120772 68 C s 714 -0.120772 69 C s - 200 -0.118067 22 C s 214 -0.118067 23 C s - - Vector 80 Occ=2.000000D+00 E=-9.004000D-01 Symmetry=b2u - MO Center= 2.2D-15, -1.3D-16, 1.8D-41, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 0.141301 20 N s 190 -0.141301 21 N s - 672 0.141301 64 N s 686 -0.141301 65 N s - 172 0.116578 20 N s 186 -0.116578 21 N s - 668 0.116578 64 N s 682 -0.116578 65 N s - 140 -0.113347 16 C s 154 0.113347 17 C s - - Vector 81 Occ=2.000000D+00 E=-8.997787D-01 Symmetry=b1g - MO Center= 1.8D-15, 2.4D-17, -1.1D-40, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 0.139466 20 N s 190 -0.139466 21 N s - 672 -0.139466 64 N s 686 0.139466 65 N s - 172 0.114821 20 N s 186 -0.114821 21 N s - 668 -0.114821 64 N s 682 0.114821 65 N s - 140 -0.098739 16 C s 154 0.098739 17 C s - - Vector 82 Occ=2.000000D+00 E=-8.834542D-01 Symmetry=b3u - MO Center= -3.9D-16, -3.8D-19, -1.2D-41, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 390 0.143973 39 C s 404 0.143973 40 C s - 450 -0.143973 45 C s 464 -0.143973 46 C s - 264 0.136358 28 N s 598 -0.136358 57 N s - 334 -0.134406 35 C s 348 -0.134406 36 C s - 506 0.134406 49 C s 520 0.134406 50 C s - - Vector 83 Occ=2.000000D+00 E=-8.724696D-01 Symmetry=b2u - MO Center= 0.0D+00, -1.9D-16, 6.3D-25, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 420 0.204166 42 C s 434 -0.204166 43 C s - 424 0.172085 42 C s 438 -0.172085 43 C s - 419 -0.108848 42 C s 433 0.108848 43 C s - 390 0.095414 39 C s 404 -0.095414 40 C s - 450 0.095414 45 C s 464 -0.095414 46 C s - - Vector 84 Occ=2.000000D+00 E=-8.657169D-01 Symmetry=ag - MO Center= 5.3D-15, 3.8D-17, 5.0D-32, r^2= 1.3D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.178424 3 C s 20 0.178424 4 C s - 834 0.178424 81 C s 848 0.178424 82 C s - 98 -0.176437 11 N s 764 -0.176437 74 N s - 94 -0.158166 11 N s 760 -0.158166 74 N s - 10 0.143438 3 C s 24 0.143438 4 C s - - Vector 85 Occ=2.000000D+00 E=-8.656949D-01 Symmetry=b3u - MO Center= 0.0D+00, -2.4D-17, 2.9D-25, r^2= 1.3D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.178317 3 C s 20 0.178317 4 C s - 834 -0.178317 81 C s 848 -0.178317 82 C s - 98 -0.176744 11 N s 764 0.176744 74 N s - 94 -0.158391 11 N s 760 0.158391 74 N s - 10 0.143407 3 C s 24 0.143407 4 C s - - Vector 86 Occ=2.000000D+00 E=-8.560505D-01 Symmetry=ag - MO Center= -4.4D-16, -1.4D-16, 2.6D-31, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 0.121431 9 C s 80 0.121431 10 C s - 774 0.121431 75 C s 788 0.121431 76 C s - 274 0.120762 29 C s 288 0.120762 30 C s - 566 0.120762 55 C s 580 0.120762 56 C s - 70 0.082193 9 C s 84 0.082193 10 C s - - Vector 87 Occ=2.000000D+00 E=-8.557775D-01 Symmetry=b3u - MO Center= 4.4D-16, 3.5D-17, -2.5D-24, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 0.122781 9 C s 80 0.122781 10 C s - 774 -0.122781 75 C s 788 -0.122781 76 C s - 274 0.120101 29 C s 288 0.120101 30 C s - 566 -0.120101 55 C s 580 -0.120101 56 C s - 70 0.083434 9 C s 84 0.083434 10 C s - - Vector 88 Occ=2.000000D+00 E=-8.357561D-01 Symmetry=b1g - MO Center= 2.7D-15, -1.0D-17, 1.1D-40, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 228 0.094866 24 C s 242 -0.094866 25 C s - 612 -0.094866 60 C s 626 0.094866 61 C s - 38 0.093212 7 C s 52 -0.093212 8 C s - 802 -0.093212 77 C s 816 0.093212 78 C s - 302 -0.090304 31 C s 316 0.090304 32 C s - - Vector 89 Occ=2.000000D+00 E=-8.291604D-01 Symmetry=b2u - MO Center= -4.4D-15, -9.5D-17, -8.0D-41, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 302 -0.095509 31 C s 316 0.095509 32 C s - 538 -0.095509 53 C s 552 0.095509 54 C s - 38 0.093474 7 C s 52 -0.093474 8 C s - 802 0.093474 77 C s 816 -0.093474 78 C s - 112 -0.088071 14 C s 126 0.088071 15 C s - - Vector 90 Occ=2.000000D+00 E=-8.283825D-01 Symmetry=ag - MO Center= -9.7D-17, -1.1D-17, 6.1D-30, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 0.166152 28 N s 598 0.166152 57 N s - 260 0.147398 28 N s 594 0.147398 57 N s - 334 -0.126318 35 C s 348 -0.126318 36 C s - 506 -0.126318 49 C s 520 -0.126318 50 C s - 338 -0.118253 35 C s 352 -0.118253 36 C s - - Vector 91 Occ=2.000000D+00 E=-7.806324D-01 Symmetry=b1g - MO Center= 8.9D-16, -1.2D-16, 1.0D-40, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 363 0.121830 37 N px 377 -0.121830 38 N px - 479 0.121830 47 N px 493 -0.121830 48 N px - 421 -0.097714 42 C px 435 0.097714 43 C px - 390 0.094925 39 C s 404 -0.094925 40 C s - 450 -0.094925 45 C s 464 0.094925 46 C s - - Vector 92 Occ=2.000000D+00 E=-7.771035D-01 Symmetry=b3u - MO Center= -6.7D-16, -3.9D-17, -2.1D-41, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 0.144196 28 N s 598 -0.144196 57 N s - 366 0.121518 37 N s 380 0.121518 38 N s - 482 -0.121518 47 N s 496 -0.121518 48 N s - 260 0.118963 28 N s 594 -0.118963 57 N s - 390 -0.117004 39 C s 404 -0.117004 40 C s - - Vector 93 Occ=2.000000D+00 E=-7.741517D-01 Symmetry=ag - MO Center= 0.0D+00, -1.5D-16, -6.4D-25, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 -0.080101 9 C s 80 -0.080101 10 C s - 774 -0.080101 75 C s 788 -0.080101 76 C s - 304 -0.079396 31 C py 318 0.079396 32 C py - 540 -0.079396 53 C py 554 0.079396 54 C py - 228 -0.078691 24 C s 242 -0.078691 25 C s - - Vector 94 Occ=2.000000D+00 E=-7.738046D-01 Symmetry=b3u - MO Center= -2.2D-15, 2.5D-17, 1.1D-40, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 336 0.086567 35 C py 350 -0.086567 36 C py - 508 -0.086567 49 C py 522 0.086567 50 C py - 66 0.075289 9 C s 80 0.075289 10 C s - 228 0.075427 24 C s 242 0.075427 25 C s - 612 -0.075427 60 C s 626 -0.075427 61 C s - - Vector 95 Occ=2.000000D+00 E=-7.632272D-01 Symmetry=b2u - MO Center= 4.4D-16, -5.2D-17, -3.1D-29, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 302 0.080851 31 C s 316 -0.080851 32 C s - 538 0.080851 53 C s 552 -0.080851 54 C s - 38 0.080169 7 C s 52 -0.080169 8 C s - 802 0.080169 77 C s 816 -0.080169 78 C s - 229 -0.075207 24 C px 243 0.075207 25 C px - - Vector 96 Occ=2.000000D+00 E=-7.473737D-01 Symmetry=b1g - MO Center= 2.5D-09, -6.8D-10, -1.1D-13, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 262 0.103822 28 N py 596 -0.103822 57 N py - 363 -0.100779 37 N px 377 0.100779 38 N px - 479 -0.100779 47 N px 493 0.100779 48 N px - 421 0.095576 42 C px 435 -0.095576 43 C px - 302 -0.085632 31 C s 316 0.085632 32 C s - - Vector 97 Occ=2.000000D+00 E=-7.306020D-01 Symmetry=ag - MO Center= 2.2D-16, -1.1D-16, 3.8D-24, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 392 0.174929 39 C py 406 -0.174929 40 C py - 452 0.174929 45 C py 466 -0.174929 46 C py - 420 -0.159721 42 C s 434 -0.159721 43 C s - 424 -0.119666 42 C s 438 -0.119666 43 C s - 417 -0.100735 41 H s 447 -0.100735 44 H s - - Vector 98 Occ=2.000000D+00 E=-7.112951D-01 Symmetry=ag - MO Center= 3.1D-15, 6.9D-18, -3.5D-24, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 174 0.160555 20 N py 188 -0.160555 21 N py - 670 0.160555 64 N py 684 -0.160555 65 N py - 167 0.095003 18 H s 169 0.095003 19 H s - 695 0.095003 66 H s 697 0.095003 67 H s - 142 -0.079446 16 C py 156 0.079446 17 C py - - Vector 99 Occ=2.000000D+00 E=-7.108893D-01 Symmetry=b3u - MO Center= -4.4D-16, 3.1D-10, 4.6D-23, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 174 0.158740 20 N py 188 -0.158740 21 N py - 670 -0.158740 64 N py 684 0.158740 65 N py - 167 0.094451 18 H s 169 0.094451 19 H s - 695 -0.094451 66 H s 697 -0.094451 67 H s - 142 -0.080141 16 C py 156 0.080141 17 C py - - Vector 100 Occ=2.000000D+00 E=-7.074818D-01 Symmetry=b2u - MO Center= -1.8D-09, 1.4D-17, -1.8D-23, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 140 -0.091115 16 C s 154 0.091115 17 C s - 230 -0.090959 24 C py 244 -0.090959 25 C py - 614 -0.090959 60 C py 628 -0.090959 61 C py - 700 -0.091115 68 C s 714 0.091115 69 C s - 424 0.085460 42 C s 438 -0.085460 43 C s - - Vector 101 Occ=2.000000D+00 E=-7.032948D-01 Symmetry=b1g - MO Center= 4.9D-15, -1.5D-16, 5.9D-21, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 174 0.121587 20 N py 188 0.121587 21 N py - 670 -0.121587 64 N py 684 -0.121587 65 N py - 200 0.102318 22 C s 214 -0.102318 23 C s - 640 -0.102318 62 C s 654 0.102318 63 C s - 204 0.086431 22 C s 218 -0.086431 23 C s - - Vector 102 Occ=2.000000D+00 E=-7.024378D-01 Symmetry=b2u - MO Center= -1.4D-10, 8.3D-17, -1.2D-22, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 174 0.161853 20 N py 188 0.161853 21 N py - 670 0.161853 64 N py 684 0.161853 65 N py - 178 0.096574 20 N py 192 0.096574 21 N py - 674 0.096574 64 N py 688 0.096574 65 N py - 167 0.088651 18 H s 169 -0.088651 19 H s - - Vector 103 Occ=2.000000D+00 E=-6.959748D-01 Symmetry=b3u - MO Center= -1.8D-15, -5.1D-12, -2.4D-23, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 173 0.112126 20 N px 187 0.112126 21 N px - 669 0.112126 64 N px 683 0.112126 65 N px - 230 0.093921 24 C py 244 -0.093921 25 C py - 614 -0.093921 60 C py 628 0.093921 61 C py - 114 -0.090103 14 C py 128 0.090103 15 C py - - Vector 104 Occ=2.000000D+00 E=-6.958700D-01 Symmetry=b1g - MO Center= -4.4D-16, 9.4D-17, -3.4D-31, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 174 0.122260 20 N py 188 0.122260 21 N py - 670 -0.122260 64 N py 684 -0.122260 65 N py - 173 0.097926 20 N px 187 -0.097926 21 N px - 669 0.097926 64 N px 683 -0.097926 65 N px - 140 0.094498 16 C s 154 -0.094498 17 C s - - Vector 105 Occ=2.000000D+00 E=-6.933533D-01 Symmetry=ag - MO Center= 2.7D-15, -9.0D-17, -3.1D-25, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 173 0.146785 20 N px 187 0.146785 21 N px - 669 -0.146785 64 N px 683 -0.146785 65 N px - 230 0.108878 24 C py 244 -0.108878 25 C py - 614 0.108878 60 C py 628 -0.108878 61 C py - 114 -0.105194 14 C py 128 0.105194 15 C py - - Vector 106 Occ=2.000000D+00 E=-6.890702D-01 Symmetry=b3u - MO Center= -4.4D-16, 3.5D-10, 1.8D-24, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 229 0.101208 24 C px 243 0.101208 25 C px - 613 0.101208 60 C px 627 0.101208 61 C px - 67 0.089644 9 C px 81 0.089644 10 C px - 775 0.089644 75 C px 789 0.089644 76 C px - 173 -0.088959 20 N px 187 -0.088959 21 N px - - Vector 107 Occ=2.000000D+00 E=-6.877514D-01 Symmetry=b2u - MO Center= -1.8D-10, 2.3D-17, 6.9D-24, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 0.139357 29 C s 292 -0.139357 30 C s - 570 0.139357 55 C s 584 -0.139357 56 C s - 173 -0.134914 20 N px 187 0.134914 21 N px - 669 0.134914 64 N px 683 -0.134914 65 N px - 70 -0.125074 9 C s 84 0.125074 10 C s - - Vector 108 Occ=2.000000D+00 E=-6.864668D-01 Symmetry=b1g - MO Center= -1.3D-15, 2.6D-17, -5.5D-24, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 0.145342 29 C s 292 -0.145342 30 C s - 570 -0.145342 55 C s 584 0.145342 56 C s - 70 -0.126103 9 C s 84 0.126103 10 C s - 262 0.126354 28 N py 596 -0.126354 57 N py - 778 0.126103 75 C s 792 -0.126103 76 C s - - Vector 109 Occ=2.000000D+00 E=-6.847183D-01 Symmetry=ag - MO Center= -8.9D-16, -5.9D-17, 2.7D-24, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 336 0.097834 35 C py 350 -0.097834 36 C py - 508 0.097834 49 C py 522 -0.097834 50 C py - 229 0.095435 24 C px 243 0.095435 25 C px - 613 -0.095435 60 C px 627 -0.095435 61 C px - 174 0.081391 20 N py 188 -0.081391 21 N py - - Vector 110 Occ=2.000000D+00 E=-6.754866D-01 Symmetry=b2u - MO Center= 2.2D-09, -4.2D-10, 2.2D-12, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 262 0.151556 28 N py 596 0.151556 57 N py - 424 0.148927 42 C s 438 -0.148927 43 C s - 363 -0.125860 37 N px 377 0.125860 38 N px - 479 0.125860 47 N px 493 -0.125860 48 N px - 303 0.091488 31 C px 317 -0.091488 32 C px - - Vector 111 Occ=2.000000D+00 E=-6.654687D-01 Symmetry=ag - MO Center= -2.8D-16, 3.8D-10, -1.0D-22, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 363 0.201325 37 N px 377 0.201325 38 N px - 479 -0.201325 47 N px 493 -0.201325 48 N px - 391 -0.136825 39 C px 405 -0.136825 40 C px - 451 0.136825 45 C px 465 0.136825 46 C px - 335 -0.118745 35 C px 349 -0.118745 36 C px - - Vector 112 Occ=2.000000D+00 E=-6.576755D-01 Symmetry=b1g - MO Center= -9.8D-10, -6.2D-17, 5.9D-23, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 0.182397 11 N py 762 -0.182397 74 N py - 39 -0.125630 7 C px 53 0.125630 8 C px - 803 -0.125630 77 C px 817 0.125630 78 C px - 6 0.094429 3 C s 20 -0.094429 4 C s - 834 -0.094429 81 C s 848 0.094429 82 C s - - Vector 113 Occ=2.000000D+00 E=-6.564727D-01 Symmetry=b2u - MO Center= -7.7D-12, -1.8D-16, 1.0D-23, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 0.173408 11 N py 762 0.173408 74 N py - 39 -0.120585 7 C px 53 0.120585 8 C px - 803 0.120585 77 C px 817 -0.120585 78 C px - 6 0.092921 3 C s 20 -0.092921 4 C s - 834 0.092921 81 C s 848 -0.092921 82 C s - - Vector 114 Occ=2.000000D+00 E=-6.525567D-01 Symmetry=b3u - MO Center= 4.4D-16, -1.3D-12, 1.2D-24, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 392 0.187999 39 C py 406 -0.187999 40 C py - 452 -0.187999 45 C py 466 0.187999 46 C py - 366 -0.105797 37 N s 380 -0.105797 38 N s - 482 0.105797 47 N s 496 0.105797 48 N s - 421 0.104356 42 C px 435 0.104356 43 C px - - Vector 115 Occ=2.000000D+00 E=-6.238723D-01 Symmetry=b1g - MO Center= -1.5D-09, -2.6D-17, -3.8D-23, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 262 0.186255 28 N py 596 -0.186255 57 N py - 303 0.143319 31 C px 317 -0.143319 32 C px - 539 0.143319 53 C px 553 -0.143319 54 C px - 421 -0.106036 42 C px 435 0.106036 43 C px - 275 0.097260 29 C px 289 -0.097260 30 C px - - Vector 116 Occ=2.000000D+00 E=-6.236369D-01 Symmetry=ag - MO Center= -1.8D-15, 2.9D-11, 6.4D-24, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.122731 3 C px 21 0.122731 4 C px - 835 -0.122731 81 C px 849 -0.122731 82 C px - 98 -0.107248 11 N s 764 -0.107248 74 N s - 173 -0.094939 20 N px 187 -0.094939 21 N px - 669 0.094939 64 N px 683 0.094939 65 N px - - Vector 117 Occ=2.000000D+00 E=-6.230507D-01 Symmetry=b3u - MO Center= -1.3D-15, 1.7D-12, -3.6D-24, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.118803 3 C px 21 0.118803 4 C px - 835 0.118803 81 C px 849 0.118803 82 C px - 336 0.108636 35 C py 350 -0.108636 36 C py - 508 -0.108636 49 C py 522 0.108636 50 C py - 98 -0.102868 11 N s 764 0.102868 74 N s - - Vector 118 Occ=2.000000D+00 E=-6.102532D-01 Symmetry=b3u - MO Center= 4.4D-15, 1.3D-11, -3.5D-23, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.152790 3 C px 21 0.152790 4 C px - 835 0.152790 81 C px 849 0.152790 82 C px - 98 -0.090111 11 N s 764 0.090111 74 N s - 1 -0.088424 1 H s 3 -0.088424 2 H s - 861 0.088424 83 H s 863 0.088424 84 H s - - Vector 119 Occ=2.000000D+00 E=-6.099365D-01 Symmetry=ag - MO Center= -1.8D-15, 6.2D-13, -2.4D-25, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.151375 3 C px 21 0.151375 4 C px - 835 -0.151375 81 C px 849 -0.151375 82 C px - 68 -0.093442 9 C py 82 0.093442 10 C py - 776 -0.093442 75 C py 790 0.093442 76 C py - 1 -0.088415 1 H s 3 -0.088415 2 H s - - Vector 120 Occ=2.000000D+00 E=-6.081540D-01 Symmetry=b2u - MO Center= -1.0D-11, 5.2D-17, -3.1D-24, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 262 0.133752 28 N py 596 0.133752 57 N py - 275 0.121552 29 C px 289 -0.121552 30 C px - 567 -0.121552 55 C px 581 0.121552 56 C px - 70 0.114672 9 C s 84 -0.114672 10 C s - 778 0.114672 75 C s 792 -0.114672 76 C s - - Vector 121 Occ=2.000000D+00 E=-5.890746D-01 Symmetry=b1g - MO Center= -1.0D-10, 3.2D-17, 1.3D-23, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 0.121245 29 C s 292 -0.121245 30 C s - 570 -0.121245 55 C s 584 0.121245 56 C s - 338 -0.116594 35 C s 352 0.116594 36 C s - 510 0.116594 49 C s 524 -0.116594 50 C s - 421 0.111094 42 C px 435 -0.111094 43 C px - - Vector 122 Occ=2.000000D+00 E=-5.888006D-01 Symmetry=b3u - MO Center= 1.1D-15, 1.5D-11, -8.6D-24, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 391 -0.131014 39 C px 405 -0.131014 40 C px - 451 -0.131014 45 C px 465 -0.131014 46 C px - 363 0.127553 37 N px 377 0.127553 38 N px - 479 0.127553 47 N px 493 0.127553 48 N px - 276 0.124294 29 C py 290 -0.124294 30 C py - - Vector 123 Occ=2.000000D+00 E=-5.875572D-01 Symmetry=b1u - MO Center= 1.6D-08, -1.8D-10, -3.2D-12, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 365 0.141501 37 N pz 379 0.141501 38 N pz - 481 0.141501 47 N pz 495 0.141501 48 N pz - 337 0.140488 35 C pz 351 0.140488 36 C pz - 509 0.140488 49 C pz 523 0.140488 50 C pz - 393 0.130421 39 C pz 407 0.130421 40 C pz - - Vector 124 Occ=2.000000D+00 E=-5.868245D-01 Symmetry=ag - MO Center= 3.5D-09, -3.8D-10, 4.7D-12, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 276 0.140425 29 C py 290 -0.140425 30 C py - 568 0.140425 55 C py 582 -0.140425 56 C py - 304 -0.110543 31 C py 318 0.110543 32 C py - 424 0.110476 42 C s 438 0.110476 43 C s - 540 -0.110543 53 C py 554 0.110543 54 C py - - Vector 125 Occ=2.000000D+00 E=-5.769057D-01 Symmetry=b2g - MO Center= -1.2D-08, -3.6D-10, -2.0D-12, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 337 0.153388 35 C pz 351 0.153388 36 C pz - 509 -0.153388 49 C pz 523 -0.153388 50 C pz - 365 0.129875 37 N pz 379 0.129875 38 N pz - 481 -0.129875 47 N pz 495 -0.129875 48 N pz - 263 0.115281 28 N pz 305 0.114865 31 C pz - - Vector 126 Occ=2.000000D+00 E=-5.639132D-01 Symmetry=b2u - MO Center= 4.8D-13, 1.5D-10, 7.2D-23, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 0.149910 42 C s 438 -0.149910 43 C s - 335 0.135357 35 C px 349 -0.135357 36 C px - 507 -0.135357 49 C px 521 0.135357 50 C px - 303 -0.130330 31 C px 317 0.130330 32 C px - 539 0.130330 53 C px 553 -0.130330 54 C px - - Vector 127 Occ=2.000000D+00 E=-5.618307D-01 Symmetry=b3u - MO Center= -3.6D-10, -7.1D-12, 2.8D-13, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 -0.096264 16 C py 156 0.096264 17 C py - 702 0.096264 68 C py 716 -0.096264 69 C py - 67 0.092839 9 C px 81 0.092839 10 C px - 275 -0.092886 29 C px 289 -0.092886 30 C px - 567 -0.092886 55 C px 581 -0.092886 56 C px - - Vector 128 Occ=2.000000D+00 E=-5.612134D-01 Symmetry=ag - MO Center= 4.4D-16, 1.5D-12, 3.9D-15, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 0.113253 16 C py 156 -0.113253 17 C py - 702 0.113253 68 C py 716 -0.113253 69 C py - 174 0.095586 20 N py 188 -0.095586 21 N py - 670 0.095586 64 N py 684 -0.095586 65 N py - 114 -0.091984 14 C py 128 0.091984 15 C py - - Vector 129 Occ=2.000000D+00 E=-5.569897D-01 Symmetry=b1u - MO Center= -3.1D-09, 6.3D-17, -4.1D-13, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.152188 20 N pz 189 0.152188 21 N pz - 671 0.152188 64 N pz 685 0.152188 65 N pz - 115 0.110298 14 C pz 129 0.110298 15 C pz - 731 0.110298 70 C pz 745 0.110298 71 C pz - 231 0.105823 24 C pz 245 0.105823 25 C pz - - Vector 130 Occ=2.000000D+00 E=-5.538279D-01 Symmetry=b2g - MO Center= 3.5D-11, 4.8D-17, 5.3D-21, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.148991 20 N pz 189 0.148991 21 N pz - 671 -0.148991 64 N pz 685 -0.148991 65 N pz - 115 0.112182 14 C pz 129 0.112182 15 C pz - 731 -0.112182 70 C pz 745 -0.112182 71 C pz - 231 0.096571 24 C pz 245 0.096571 25 C pz - - Vector 131 Occ=2.000000D+00 E=-5.520315D-01 Symmetry=b3g - MO Center= 0.0D+00, 6.5D-11, -1.4D-12, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.172856 20 N pz 189 -0.172856 21 N pz - 671 0.172856 64 N pz 685 -0.172856 65 N pz - 231 0.123558 24 C pz 245 -0.123558 25 C pz - 615 0.123558 60 C pz 629 -0.123558 61 C pz - 115 0.120608 14 C pz 129 -0.120608 15 C pz - - Vector 132 Occ=2.000000D+00 E=-5.520267D-01 Symmetry=au - MO Center= 4.4D-16, 3.0D-10, -5.8D-14, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.172885 20 N pz 189 -0.172885 21 N pz - 671 -0.172885 64 N pz 685 0.172885 65 N pz - 231 0.123565 24 C pz 245 -0.123565 25 C pz - 615 -0.123565 60 C pz 629 0.123565 61 C pz - 115 0.120631 14 C pz 129 -0.120631 15 C pz - - Vector 133 Occ=2.000000D+00 E=-5.505601D-01 Symmetry=b3u - MO Center= -2.6D-09, 2.6D-12, 1.5D-12, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 421 0.178197 42 C px 435 0.178197 43 C px - 391 -0.135808 39 C px 405 -0.135808 40 C px - 451 -0.135808 45 C px 465 -0.135808 46 C px - 338 -0.100009 35 C s 352 -0.100009 36 C s - 510 0.100009 49 C s 524 0.100009 50 C s - - Vector 134 Occ=2.000000D+00 E=-5.480721D-01 Symmetry=b1g - MO Center= 8.0D-13, 2.8D-17, -8.7D-22, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 174 0.121620 20 N py 188 0.121620 21 N py - 670 -0.121620 64 N py 684 -0.121620 65 N py - 202 0.112081 22 C py 216 0.112081 23 C py - 642 -0.112081 62 C py 656 -0.112081 63 C py - 67 -0.102564 9 C px 81 0.102564 10 C px - - Vector 135 Occ=2.000000D+00 E=-5.480305D-01 Symmetry=b2u - MO Center= 4.9D-13, 1.5D-10, -8.2D-24, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 174 0.123937 20 N py 188 0.123937 21 N py - 670 0.123937 64 N py 684 0.123937 65 N py - 202 0.113266 22 C py 216 0.113266 23 C py - 642 0.113266 62 C py 656 0.113266 63 C py - 230 -0.096280 24 C py 244 -0.096280 25 C py - - Vector 136 Occ=2.000000D+00 E=-5.476145D-01 Symmetry=b2u - MO Center= 2.1D-12, 4.3D-11, 1.2D-24, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 422 0.312742 42 C py 436 0.312742 43 C py - 417 -0.184474 41 H s 447 0.184474 44 H s - 418 -0.157085 41 H s 448 0.157085 44 H s - 394 0.121853 39 C s 408 -0.121853 40 C s - 454 0.121853 45 C s 468 -0.121853 46 C s - - Vector 137 Occ=2.000000D+00 E=-5.426192D-01 Symmetry=b1g - MO Center= -8.1D-12, -1.4D-16, 1.2D-21, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 -0.101780 16 C py 156 -0.101780 17 C py - 702 0.101780 68 C py 716 0.101780 69 C py - 113 0.099701 14 C px 127 -0.099701 15 C px - 729 0.099701 70 C px 743 -0.099701 71 C px - 174 -0.097429 20 N py 188 -0.097429 21 N py - - Vector 138 Occ=2.000000D+00 E=-5.391077D-01 Symmetry=b2u - MO Center= 1.5D-12, 4.1D-11, -3.0D-25, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 141 0.112246 16 C px 155 -0.112246 17 C px - 701 -0.112246 68 C px 715 0.112246 69 C px - 304 -0.101602 31 C py 318 -0.101602 32 C py - 540 -0.101602 53 C py 554 -0.101602 54 C py - 142 0.094518 16 C py 156 0.094518 17 C py - - Vector 139 Occ=2.000000D+00 E=-5.387980D-01 Symmetry=ag - MO Center= 0.0D+00, 1.9D-12, 3.6D-14, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 174 0.103349 20 N py 188 -0.103349 21 N py - 670 0.103349 64 N py 684 -0.103349 65 N py - 202 0.099559 22 C py 216 -0.099559 23 C py - 642 0.099559 62 C py 656 -0.099559 63 C py - 67 0.087295 9 C px 81 0.087295 10 C px - - Vector 140 Occ=2.000000D+00 E=-5.354051D-01 Symmetry=b3u - MO Center= 1.8D-09, -4.0D-09, -2.8D-13, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 202 0.103298 22 C py 216 -0.103298 23 C py - 642 -0.103298 62 C py 656 0.103298 63 C py - 421 0.098891 42 C px 435 0.098891 43 C px - 67 0.095196 9 C px 81 0.095196 10 C px - 775 0.095196 75 C px 789 0.095196 76 C px - - Vector 141 Occ=2.000000D+00 E=-5.254398D-01 Symmetry=b1u - MO Center= -7.0D-10, 1.4D-17, -3.2D-16, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 263 -0.135131 28 N pz 597 -0.135131 57 N pz - 97 0.128202 11 N pz 763 0.128202 74 N pz - 41 0.114790 7 C pz 55 0.114790 8 C pz - 805 0.114790 77 C pz 819 0.114790 78 C pz - 305 -0.110241 31 C pz 319 -0.110241 32 C pz - - Vector 142 Occ=2.000000D+00 E=-5.228160D-01 Symmetry=ag - MO Center= -1.7D-09, -2.4D-11, -5.5D-14, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.144428 3 C py 22 -0.144428 4 C py - 836 0.144428 81 C py 850 -0.144428 82 C py - 275 0.120454 29 C px 289 0.120454 30 C px - 567 -0.120454 55 C px 581 -0.120454 56 C px - 70 0.103950 9 C s 84 0.103950 10 C s - - Vector 143 Occ=2.000000D+00 E=-5.217793D-01 Symmetry=b1g - MO Center= -2.0D-12, 3.2D-09, 5.9D-22, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 201 0.147673 22 C px 215 -0.147673 23 C px - 641 0.147673 62 C px 655 -0.147673 63 C px - 141 -0.134246 16 C px 155 0.134246 17 C px - 701 -0.134246 68 C px 715 0.134246 69 C px - 421 0.102835 42 C px 435 -0.102835 43 C px - - Vector 144 Occ=2.000000D+00 E=-5.207983D-01 Symmetry=b3u - MO Center= -3.5D-10, 5.4D-13, -1.8D-13, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.141038 3 C py 22 -0.141038 4 C py - 836 -0.141038 81 C py 850 0.141038 82 C py - 275 0.113421 29 C px 289 0.113421 30 C px - 567 0.113421 55 C px 581 0.113421 56 C px - 70 0.109308 9 C s 84 0.109308 10 C s - - Vector 145 Occ=2.000000D+00 E=-5.178188D-01 Symmetry=b2g - MO Center= -4.9D-12, 1.5D-17, 1.3D-13, r^2= 9.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 97 0.182262 11 N pz 763 -0.182262 74 N pz - 41 0.158460 7 C pz 55 0.158460 8 C pz - 805 -0.158460 77 C pz 819 -0.158460 78 C pz - 9 0.113201 3 C pz 23 0.113201 4 C pz - 837 -0.113201 81 C pz 851 -0.113201 82 C pz - - Vector 146 Occ=2.000000D+00 E=-5.169662D-01 Symmetry=b2u - MO Center= -4.7D-14, -1.5D-11, 9.9D-23, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 201 0.128719 22 C px 215 -0.128719 23 C px - 641 -0.128719 62 C px 655 0.128719 63 C px - 114 -0.099203 14 C py 128 -0.099203 15 C py - 730 -0.099203 70 C py 744 -0.099203 71 C py - 141 -0.092129 16 C px 155 0.092129 17 C px - - Vector 147 Occ=2.000000D+00 E=-5.111114D-01 Symmetry=b1u - MO Center= -2.6D-10, 9.3D-18, -5.3D-13, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 97 0.141585 11 N pz 763 0.141585 74 N pz - 41 0.119177 7 C pz 55 0.119177 8 C pz - 805 0.119177 77 C pz 819 0.119177 78 C pz - 263 0.114680 28 N pz 597 0.114680 57 N pz - 175 -0.093071 20 N pz 189 -0.093071 21 N pz - - Vector 148 Occ=2.000000D+00 E=-5.090256D-01 Symmetry=b1g - MO Center= 2.2D-11, 5.5D-10, 4.0D-22, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 421 0.132062 42 C px 435 -0.132062 43 C px - 142 -0.108206 16 C py 156 -0.108206 17 C py - 702 0.108206 68 C py 716 0.108206 69 C py - 391 -0.104798 39 C px 405 0.104798 40 C px - 451 -0.104798 45 C px 465 0.104798 46 C px - - Vector 149 Occ=2.000000D+00 E=-5.087997D-01 Symmetry=ag - MO Center= 1.5D-08, -1.0D-09, 4.2D-14, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 422 0.152924 42 C py 436 -0.152924 43 C py - 141 0.132122 16 C px 155 0.132122 17 C px - 701 -0.132122 68 C px 715 -0.132122 69 C px - 201 -0.120725 22 C px 215 -0.120725 23 C px - 641 0.120725 62 C px 655 0.120725 63 C px - - Vector 150 Occ=2.000000D+00 E=-5.015094D-01 Symmetry=b3u - MO Center= -1.5D-08, -5.5D-13, 9.0D-14, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 141 0.133313 16 C px 155 0.133313 17 C px - 701 0.133313 68 C px 715 0.133313 69 C px - 201 -0.127578 22 C px 215 -0.127578 23 C px - 641 -0.127578 62 C px 655 -0.127578 63 C px - 275 -0.119617 29 C px 289 -0.119617 30 C px - - Vector 151 Occ=2.000000D+00 E=-4.966212D-01 Symmetry=b2u - MO Center= -2.4D-12, 6.3D-10, 1.4D-24, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 262 0.140759 28 N py 275 -0.140606 29 C px - 289 0.140606 30 C px 567 0.140606 55 C px - 581 -0.140606 56 C px 596 0.140759 57 N py - 229 0.113038 24 C px 243 -0.113038 25 C px - 613 -0.113038 60 C px 627 0.113038 61 C px - - Vector 152 Occ=2.000000D+00 E=-4.948539D-01 Symmetry=ag - MO Center= 1.4D-10, 8.8D-12, 1.6D-14, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 422 0.144306 42 C py 436 -0.144306 43 C py - 392 -0.107816 39 C py 406 0.107816 40 C py - 452 -0.107816 45 C py 466 0.107816 46 C py - 173 0.100353 20 N px 187 0.100353 21 N px - 669 -0.100353 64 N px 683 -0.100353 65 N px - - Vector 153 Occ=2.000000D+00 E=-4.899278D-01 Symmetry=b3u - MO Center= -2.9D-10, 3.6D-13, 7.2D-14, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 230 -0.128347 24 C py 244 0.128347 25 C py - 614 0.128347 60 C py 628 -0.128347 61 C py - 202 0.121101 22 C py 216 -0.121101 23 C py - 642 -0.121101 62 C py 656 0.121101 63 C py - 173 -0.101001 20 N px 187 -0.101001 21 N px - - Vector 154 Occ=2.000000D+00 E=-4.888949D-01 Symmetry=b2g - MO Center= 1.8D-09, -8.8D-11, -1.6D-12, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 263 0.204980 28 N pz 597 -0.204980 57 N pz - 305 0.139674 31 C pz 319 0.139674 32 C pz - 541 -0.139674 53 C pz 555 -0.139674 54 C pz - 267 0.125177 28 N pz 601 -0.125177 57 N pz - 393 -0.121239 39 C pz 407 -0.121239 40 C pz - - Vector 155 Occ=2.000000D+00 E=-4.878011D-01 Symmetry=ag - MO Center= -1.5D-11, 5.6D-12, 4.8D-14, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 422 -0.123508 42 C py 436 0.123508 43 C py - 230 0.120408 24 C py 244 -0.120408 25 C py - 614 0.120408 60 C py 628 -0.120408 61 C py - 202 -0.104744 22 C py 216 0.104744 23 C py - 642 -0.104744 62 C py 656 0.104744 63 C py - - Vector 156 Occ=2.000000D+00 E=-4.855513D-01 Symmetry=b1g - MO Center= 3.4D-12, 1.8D-10, -1.5D-21, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 421 0.160622 42 C px 435 -0.160622 43 C px - 262 0.147924 28 N py 596 -0.147924 57 N py - 391 -0.142473 39 C px 405 0.142473 40 C px - 451 -0.142473 45 C px 465 0.142473 46 C px - 363 0.134058 37 N px 377 -0.134058 38 N px - - Vector 157 Occ=2.000000D+00 E=-4.788929D-01 Symmetry=b3g - MO Center= 8.1D-09, 8.3D-11, -5.5D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 365 0.204241 37 N pz 379 -0.204241 38 N pz - 481 0.204241 47 N pz 495 -0.204241 48 N pz - 369 0.126842 37 N pz 383 -0.126842 38 N pz - 485 0.126842 47 N pz 499 -0.126842 48 N pz - 423 0.124176 42 C pz 437 -0.124176 43 C pz - - Vector 158 Occ=2.000000D+00 E=-4.767383D-01 Symmetry=b2u - MO Center= 1.3D-13, -2.8D-11, 9.0D-13, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 276 0.153505 29 C py 290 0.153505 30 C py - 568 0.153505 55 C py 582 0.153505 56 C py - 304 -0.149321 31 C py 318 -0.149321 32 C py - 540 -0.149321 53 C py 554 -0.149321 54 C py - 230 -0.128337 24 C py 244 -0.128337 25 C py - - Vector 159 Occ=2.000000D+00 E=-4.763152D-01 Symmetry=b3u - MO Center= 1.9D-10, -6.7D-13, 2.3D-13, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.196200 3 C py 22 -0.196200 4 C py - 836 -0.196200 81 C py 850 0.196200 82 C py - 114 -0.113037 14 C py 128 0.113037 15 C py - 730 0.113037 70 C py 744 -0.113037 71 C py - 142 0.102957 16 C py 156 -0.102957 17 C py - - Vector 160 Occ=2.000000D+00 E=-4.762336D-01 Symmetry=ag - MO Center= -1.1D-10, 8.0D-13, 1.5D-15, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.194066 3 C py 22 -0.194066 4 C py - 836 0.194066 81 C py 850 -0.194066 82 C py - 114 -0.112887 14 C py 128 0.112887 15 C py - 730 -0.112887 70 C py 744 0.112887 71 C py - 142 0.104164 16 C py 156 -0.104164 17 C py - - Vector 161 Occ=2.000000D+00 E=-4.756363D-01 Symmetry=b1g - MO Center= -1.1D-11, -1.1D-11, -2.7D-21, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 276 0.145348 29 C py 290 0.145348 30 C py - 568 -0.145348 55 C py 582 -0.145348 56 C py - 304 -0.143256 31 C py 318 -0.143256 32 C py - 540 0.143256 53 C py 554 0.143256 54 C py - 230 -0.131681 24 C py 244 -0.131681 25 C py - - Vector 162 Occ=2.000000D+00 E=-4.708327D-01 Symmetry=b2u - MO Center= 1.6D-12, 2.8D-10, -1.6D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 0.187068 11 N py 762 0.187068 74 N py - 68 0.132368 9 C py 82 0.132368 10 C py - 776 0.132368 75 C py 790 0.132368 76 C py - 40 -0.122202 7 C py 54 -0.122202 8 C py - 804 -0.122202 77 C py 818 -0.122202 78 C py - - Vector 163 Occ=2.000000D+00 E=-4.707508D-01 Symmetry=b1g - MO Center= 1.7D-11, 1.7D-10, -6.6D-22, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 0.187020 11 N py 762 -0.187020 74 N py - 68 0.132340 9 C py 82 0.132340 10 C py - 776 -0.132340 75 C py 790 -0.132340 76 C py - 40 -0.122223 7 C py 54 -0.122223 8 C py - 804 0.122223 77 C py 818 0.122223 78 C py - - Vector 164 Occ=2.000000D+00 E=-4.649743D-01 Symmetry=au - MO Center= -4.4D-09, -6.3D-11, -2.2D-13, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 365 0.198964 37 N pz 379 -0.198964 38 N pz - 481 -0.198964 47 N pz 495 0.198964 48 N pz - 337 0.129384 35 C pz 351 -0.129384 36 C pz - 509 -0.129384 49 C pz 523 0.129384 50 C pz - 369 0.123939 37 N pz 383 -0.123939 38 N pz - - Vector 165 Occ=2.000000D+00 E=-4.600668D-01 Symmetry=b1g - MO Center= 1.8D-12, -2.5D-12, 3.9D-13, r^2= 1.2D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.173630 3 C px 21 -0.173630 4 C px - 835 0.173630 81 C px 849 -0.173630 82 C px - 39 -0.146759 7 C px 53 0.146759 8 C px - 803 -0.146759 77 C px 817 0.146759 78 C px - 40 0.120782 7 C py 54 0.120782 8 C py - - Vector 166 Occ=2.000000D+00 E=-4.600667D-01 Symmetry=b2u - MO Center= -5.2D-13, 1.4D-10, 7.3D-14, r^2= 1.2D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.173626 3 C px 21 -0.173626 4 C px - 835 -0.173626 81 C px 849 0.173626 82 C px - 39 -0.146750 7 C px 53 0.146750 8 C px - 803 0.146750 77 C px 817 -0.146750 78 C px - 40 0.120799 7 C py 54 0.120799 8 C py - - Vector 167 Occ=2.000000D+00 E=-4.386020D-01 Symmetry=b3g - MO Center= -3.5D-09, -2.9D-13, 1.3D-14, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.127646 9 C pz 83 -0.127646 10 C pz - 777 0.127646 75 C pz 791 -0.127646 76 C pz - 277 -0.123037 29 C pz 291 0.123037 30 C pz - 569 -0.123037 55 C pz 583 0.123037 56 C pz - 115 0.108901 14 C pz 129 -0.108901 15 C pz - - Vector 168 Occ=2.000000D+00 E=-4.343946D-01 Symmetry=b1g - MO Center= -2.5D-12, 3.4D-12, -1.4D-13, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 364 0.272147 37 N py 378 0.272147 38 N py - 480 -0.272147 47 N py 494 -0.272147 48 N py - 368 0.201682 37 N py 382 0.201682 38 N py - 484 -0.201682 47 N py 498 -0.201682 48 N py - 394 0.120618 39 C s 408 -0.120618 40 C s - - Vector 169 Occ=2.000000D+00 E=-4.323124D-01 Symmetry=au - MO Center= 7.4D-10, -5.4D-10, 1.7D-13, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 365 0.133773 37 N pz 379 -0.133773 38 N pz - 481 -0.133773 47 N pz 495 0.133773 48 N pz - 69 0.131535 9 C pz 83 -0.131535 10 C pz - 777 -0.131535 75 C pz 791 0.131535 76 C pz - 231 -0.106171 24 C pz 245 0.106171 25 C pz - - Vector 170 Occ=2.000000D+00 E=-4.318203D-01 Symmetry=b2u - MO Center= 3.2D-13, 3.2D-11, -1.5D-13, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 364 0.273746 37 N py 378 0.273746 38 N py - 480 0.273746 47 N py 494 0.273746 48 N py - 368 0.199154 37 N py 382 0.199154 38 N py - 484 0.199154 47 N py 498 0.199154 48 N py - 338 0.120848 35 C s 352 -0.120848 36 C s - - Vector 171 Occ=2.000000D+00 E=-4.237254D-01 Symmetry=b1u - MO Center= -1.9D-09, 9.2D-13, -1.1D-13, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 337 -0.160697 35 C pz 351 -0.160697 36 C pz - 509 -0.160697 49 C pz 523 -0.160697 50 C pz - 263 0.149291 28 N pz 597 0.149291 57 N pz - 423 0.142719 42 C pz 437 0.142719 43 C pz - 365 -0.113434 37 N pz 379 -0.113434 38 N pz - - Vector 172 Occ=2.000000D+00 E=-3.982514D-01 Symmetry=ag - MO Center= -1.5D-10, 4.5D-13, -1.6D-13, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 261 0.324171 28 N px 595 -0.324171 57 N px - 265 0.241584 28 N px 599 -0.241584 57 N px - 338 -0.149205 35 C s 352 -0.149205 36 C s - 510 -0.149205 49 C s 524 -0.149205 50 C s - 364 0.126791 37 N py 378 -0.126791 38 N py - - Vector 173 Occ=2.000000D+00 E=-3.956674D-01 Symmetry=b3u - MO Center= -1.8D-10, -3.6D-13, -1.9D-13, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 261 0.321468 28 N px 595 0.321468 57 N px - 265 0.240784 28 N px 599 0.240784 57 N px - 338 -0.142663 35 C s 352 -0.142663 36 C s - 510 0.142663 49 C s 524 0.142663 50 C s - 364 0.129011 37 N py 378 -0.129011 38 N py - - Vector 174 Occ=2.000000D+00 E=-3.868644D-01 Symmetry=b2g - MO Center= -3.5D-12, 6.8D-10, 6.7D-15, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.144781 14 C pz 129 0.144781 15 C pz - 231 -0.145157 24 C pz 245 -0.145157 25 C pz - 615 0.145157 60 C pz 629 0.145157 61 C pz - 731 -0.144781 70 C pz 745 -0.144781 71 C pz - 69 0.109174 9 C pz 83 0.109174 10 C pz - - Vector 175 Occ=2.000000D+00 E=-3.848238D-01 Symmetry=b3g - MO Center= -8.3D-10, -1.3D-12, -3.8D-13, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 305 0.133530 31 C pz 319 -0.133530 32 C pz - 541 0.133530 53 C pz 555 -0.133530 54 C pz - 41 0.129611 7 C pz 55 -0.129611 8 C pz - 805 0.129611 77 C pz 819 -0.129611 78 C pz - 69 0.122972 9 C pz 83 -0.122972 10 C pz - - Vector 176 Occ=2.000000D+00 E=-3.830868D-01 Symmetry=b1u - MO Center= 1.3D-09, -1.2D-10, 6.2D-14, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 263 0.160882 28 N pz 597 0.160882 57 N pz - 231 -0.138658 24 C pz 245 -0.138658 25 C pz - 615 -0.138658 60 C pz 629 -0.138658 61 C pz - 115 0.135579 14 C pz 129 0.135579 15 C pz - 731 0.135579 70 C pz 745 0.135579 71 C pz - - Vector 177 Occ=2.000000D+00 E=-3.761099D-01 Symmetry=au - MO Center= 2.3D-09, -6.7D-10, -2.6D-13, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.129416 7 C pz 55 -0.129416 8 C pz - 805 -0.129416 77 C pz 819 0.129416 78 C pz - 305 0.128772 31 C pz 319 -0.128772 32 C pz - 541 -0.128772 53 C pz 555 0.128772 54 C pz - 277 0.126714 29 C pz 291 -0.126714 30 C pz - - Vector 178 Occ=2.000000D+00 E=-3.733663D-01 Symmetry=b3u - MO Center= -2.0D-11, -5.1D-13, 1.4D-13, r^2= 9.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 0.349148 11 N px 761 0.349148 74 N px - 99 0.252205 11 N px 765 0.252205 74 N px - 98 0.151621 11 N s 764 -0.151621 74 N s - 39 -0.121584 7 C px 53 -0.121584 8 C px - 803 -0.121584 77 C px 817 -0.121584 78 C px - - Vector 179 Occ=2.000000D+00 E=-3.733646D-01 Symmetry=ag - MO Center= 1.8D-11, 1.1D-13, 9.6D-13, r^2= 9.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 0.349137 11 N px 761 -0.349137 74 N px - 99 0.252147 11 N px 765 -0.252147 74 N px - 98 0.151662 11 N s 764 0.151662 74 N s - 39 -0.121583 7 C px 53 -0.121583 8 C px - 803 0.121583 77 C px 817 0.121583 78 C px - - Vector 180 Occ=2.000000D+00 E=-3.705123D-01 Symmetry=b2g - MO Center= -7.2D-10, 4.4D-10, 2.9D-14, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.189445 20 N pz 189 0.189445 21 N pz - 671 -0.189445 64 N pz 685 -0.189445 65 N pz - 143 -0.168994 16 C pz 157 -0.168994 17 C pz - 703 0.168994 68 C pz 717 0.168994 69 C pz - 203 -0.164150 22 C pz 217 -0.164150 23 C pz - - Vector 181 Occ=2.000000D+00 E=-3.699827D-01 Symmetry=b1u - MO Center= 1.6D-12, 7.3D-13, -4.0D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.191853 20 N pz 189 0.191853 21 N pz - 671 0.191853 64 N pz 685 0.191853 65 N pz - 143 -0.171882 16 C pz 157 -0.171882 17 C pz - 703 -0.171882 68 C pz 717 -0.171882 69 C pz - 203 -0.158309 22 C pz 217 -0.158309 23 C pz - - Vector 182 Occ=2.000000D+00 E=-3.690837D-01 Symmetry=b3g - MO Center= -7.7D-10, 4.2D-11, 3.3D-13, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.196033 20 N pz 189 -0.196033 21 N pz - 671 0.196033 64 N pz 685 -0.196033 65 N pz - 143 -0.167783 16 C pz 157 0.167783 17 C pz - 703 -0.167783 68 C pz 717 0.167783 69 C pz - 203 -0.165534 22 C pz 217 0.165534 23 C pz - - Vector 183 Occ=2.000000D+00 E=-3.687304D-01 Symmetry=au - MO Center= 1.0D-13, -2.2D-12, -4.5D-14, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.206286 20 N pz 189 -0.206286 21 N pz - 671 -0.206286 64 N pz 685 0.206286 65 N pz - 179 0.164024 20 N pz 193 -0.164024 21 N pz - 675 -0.164024 64 N pz 689 0.164024 65 N pz - 143 -0.155862 16 C pz 157 0.155862 17 C pz - - Vector 184 Occ=2.000000D+00 E=-3.488440D-01 Symmetry=b3u - MO Center= -3.6D-12, 6.7D-14, 1.3D-12, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 364 0.214537 37 N py 378 -0.214537 38 N py - 480 -0.214537 47 N py 494 0.214537 48 N py - 368 0.170875 37 N py 382 -0.170875 38 N py - 484 -0.170875 47 N py 498 0.170875 48 N py - 336 -0.161363 35 C py 350 0.161363 36 C py - - Vector 185 Occ=2.000000D+00 E=-3.482219D-01 Symmetry=ag - MO Center= -1.3D-12, 6.5D-13, -4.9D-13, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 364 0.211293 37 N py 378 -0.211293 38 N py - 480 0.211293 47 N py 494 -0.211293 48 N py - 368 0.169641 37 N py 382 -0.169641 38 N py - 484 0.169641 47 N py 498 -0.169641 48 N py - 336 -0.154227 35 C py 350 0.154227 36 C py - - Vector 186 Occ=2.000000D+00 E=-3.423692D-01 Symmetry=b2g - MO Center= 5.3D-11, 1.8D-11, 3.2D-15, r^2= 1.2D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 97 -0.247045 11 N pz 763 0.247045 74 N pz - 9 0.225787 3 C pz 23 0.225787 4 C pz - 837 -0.225787 81 C pz 851 -0.225787 82 C pz - 101 -0.186494 11 N pz 767 0.186494 74 N pz - 13 0.167340 3 C pz 27 0.167340 4 C pz - - Vector 187 Occ=2.000000D+00 E=-3.420884D-01 Symmetry=b1u - MO Center= 1.9D-12, 1.5D-12, 3.1D-14, r^2= 1.2D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 97 0.252042 11 N pz 763 0.252042 74 N pz - 9 -0.226905 3 C pz 23 -0.226905 4 C pz - 837 -0.226905 81 C pz 851 -0.226905 82 C pz - 101 0.190113 11 N pz 767 0.190113 74 N pz - 13 -0.168369 3 C pz 27 -0.168369 4 C pz - - Vector 188 Occ=2.000000D+00 E=-3.362505D-01 Symmetry=b2g - MO Center= -7.5D-10, 1.5D-11, 2.5D-16, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 393 0.222200 39 C pz 407 0.222200 40 C pz - 453 -0.222200 45 C pz 467 -0.222200 46 C pz - 337 -0.177906 35 C pz 351 -0.177906 36 C pz - 509 0.177906 49 C pz 523 0.177906 50 C pz - 263 0.174925 28 N pz 597 -0.174925 57 N pz - - Vector 189 Occ=2.000000D+00 E=-3.250807D-01 Symmetry=b3g - MO Center= -1.8D-09, 8.4D-12, 1.7D-13, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 423 0.275338 42 C pz 437 -0.275338 43 C pz - 427 0.209740 42 C pz 441 -0.209740 43 C pz - 365 -0.137344 37 N pz 379 0.137344 38 N pz - 481 -0.137344 47 N pz 495 0.137344 48 N pz - 393 0.104226 39 C pz 407 -0.104226 40 C pz - - Vector 190 Occ=2.000000D+00 E=-2.662613D-01 Symmetry=b1u - MO Center= -3.1D-12, 1.4D-12, -1.3D-13, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.167512 29 C pz 291 0.167512 30 C pz - 569 0.167512 55 C pz 583 0.167512 56 C pz - 263 -0.160111 28 N pz 597 -0.160111 57 N pz - 69 0.155345 9 C pz 83 0.155345 10 C pz - 777 0.155345 75 C pz 791 0.155345 76 C pz - - Vector 191 Occ=2.000000D+00 E=-2.658672D-01 Symmetry=b2g - MO Center= 1.4D-10, 2.7D-10, 2.0D-14, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.168444 29 C pz 291 0.168444 30 C pz - 569 -0.168444 55 C pz 583 -0.168444 56 C pz - 69 0.156089 9 C pz 83 0.156089 10 C pz - 777 -0.156089 75 C pz 791 -0.156089 76 C pz - 263 -0.150648 28 N pz 597 0.150648 57 N pz - - Vector 192 Occ=2.000000D+00 E=-2.627261D-01 Symmetry=au - MO Center= -2.8D-12, -7.7D-13, 1.7D-15, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.147532 7 C pz 55 -0.147532 8 C pz - 805 -0.147532 77 C pz 819 0.147532 78 C pz - 115 -0.142009 14 C pz 129 0.142009 15 C pz - 731 0.142009 70 C pz 745 -0.142009 71 C pz - 305 -0.138045 31 C pz 319 0.138045 32 C pz - - Vector 193 Occ=2.000000D+00 E=-2.554458D-01 Symmetry=b3g - MO Center= 1.0D-10, -2.3D-11, -3.0D-13, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.139691 7 C pz 55 -0.139691 8 C pz - 805 0.139691 77 C pz 819 -0.139691 78 C pz - 115 -0.137500 14 C pz 129 0.137500 15 C pz - 305 -0.137480 31 C pz 319 0.137480 32 C pz - 541 -0.137480 53 C pz 555 0.137480 54 C pz - - Vector 194 Occ=0.000000D+00 E=-5.567150D-02 Symmetry=b1u - MO Center= 4.3D-14, 9.2D-11, 6.7D-14, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 263 0.185965 28 N pz 597 0.185965 57 N pz - 267 0.184573 28 N pz 601 0.184573 57 N pz - 365 0.151808 37 N pz 379 0.151808 38 N pz - 481 0.151808 47 N pz 495 0.151808 48 N pz - 427 -0.144858 42 C pz 441 -0.144858 43 C pz - - Vector 195 Occ=0.000000D+00 E=-4.359595D-02 Symmetry=b2g - MO Center= 1.1D-08, -4.7D-10, -2.1D-13, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 267 0.149678 28 N pz 601 -0.149678 57 N pz - 263 0.148912 28 N pz 597 -0.148912 57 N pz - 73 0.143719 9 C pz 87 0.143719 10 C pz - 781 -0.143719 75 C pz 795 -0.143719 76 C pz - 69 0.140687 9 C pz 83 0.140687 10 C pz - - Vector 196 Occ=0.000000D+00 E=-4.020692D-02 Symmetry=au - MO Center= -2.5D-11, 8.6D-11, 1.6D-13, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 179 0.123980 20 N pz 193 -0.123980 21 N pz - 675 -0.123980 64 N pz 689 0.123980 65 N pz - 305 0.120614 31 C pz 319 -0.120614 32 C pz - 541 -0.120614 53 C pz 555 0.120614 54 C pz - 309 0.115611 31 C pz 323 -0.115611 32 C pz - - Vector 197 Occ=0.000000D+00 E=-3.109942D-02 Symmetry=b3g - MO Center= 3.0D-13, 1.2D-13, -1.5D-13, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 305 0.137339 31 C pz 309 0.136926 31 C pz - 319 -0.137339 32 C pz 323 -0.136926 32 C pz - 541 0.137339 53 C pz 545 0.136926 53 C pz - 555 -0.137339 54 C pz 559 -0.136926 54 C pz - 179 0.130508 20 N pz 193 -0.130508 21 N pz - - Vector 198 Occ=0.000000D+00 E=-2.818656D-02 Symmetry=b1u - MO Center= -1.1D-08, 2.7D-11, 4.7D-14, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 427 -0.152911 42 C pz 441 -0.152911 43 C pz - 369 0.148989 37 N pz 383 0.148989 38 N pz - 423 -0.149334 42 C pz 437 -0.149334 43 C pz - 485 0.148989 47 N pz 499 0.148989 48 N pz - 365 0.144592 37 N pz 379 0.144592 38 N pz - - Vector 199 Occ=0.000000D+00 E= 2.020724D-02 Symmetry=b2g - MO Center= -1.1D-12, 3.1D-12, 1.9D-15, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 369 0.265897 37 N pz 383 0.265897 38 N pz - 485 -0.265897 47 N pz 499 -0.265897 48 N pz - 365 0.249518 37 N pz 379 0.249518 38 N pz - 481 -0.249518 47 N pz 495 -0.249518 48 N pz - 341 -0.143061 35 C pz 355 -0.143061 36 C pz - - Vector 200 Occ=0.000000D+00 E= 3.675752D-02 Symmetry=au - MO Center= 1.3D-08, 2.9D-10, 6.6D-13, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 397 0.197522 39 C pz 411 -0.197522 40 C pz - 457 -0.197522 45 C pz 471 0.197522 46 C pz - 393 0.173634 39 C pz 407 -0.173634 40 C pz - 453 -0.173634 45 C pz 467 0.173634 46 C pz - 341 -0.162968 35 C pz 355 0.162968 36 C pz - - Vector 201 Occ=0.000000D+00 E= 5.696611D-02 Symmetry=b3g - MO Center= -1.3D-08, -6.5D-13, 2.5D-14, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 207 -0.163834 22 C pz 221 0.163834 23 C pz - 647 -0.163834 62 C pz 661 0.163834 63 C pz - 147 0.154539 16 C pz 161 -0.154539 17 C pz - 707 0.154539 68 C pz 721 -0.154539 69 C pz - 13 0.151786 3 C pz 27 -0.151786 4 C pz - - Vector 202 Occ=0.000000D+00 E= 8.855798D-02 Symmetry=au - MO Center= -7.2D-12, 6.6D-11, 4.1D-14, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 397 0.247807 39 C pz 411 -0.247807 40 C pz - 457 -0.247807 45 C pz 471 0.247807 46 C pz - 393 0.207662 39 C pz 407 -0.207662 40 C pz - 453 -0.207662 45 C pz 467 0.207662 46 C pz - 309 0.173465 31 C pz 323 -0.173465 32 C pz - - Vector 203 Occ=0.000000D+00 E= 9.192971D-02 Symmetry=b1u - MO Center= 3.6D-10, -1.3D-10, 3.9D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 427 0.451538 42 C pz 441 0.451538 43 C pz - 423 0.296419 42 C pz 437 0.296419 43 C pz - 397 -0.272226 39 C pz 411 -0.272226 40 C pz - 457 -0.272226 45 C pz 471 -0.272226 46 C pz - 393 -0.191231 39 C pz 407 -0.191231 40 C pz - - Vector 204 Occ=0.000000D+00 E= 1.248794D-01 Symmetry=b1u - MO Center= -4.3D-12, 1.4D-12, -3.5D-14, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 235 0.204397 24 C pz 249 0.204397 25 C pz - 619 0.204397 60 C pz 633 0.204397 61 C pz - 119 0.202537 14 C pz 133 0.202537 15 C pz - 735 0.202537 70 C pz 749 0.202537 71 C pz - 179 -0.194052 20 N pz 193 -0.194052 21 N pz - - Vector 205 Occ=0.000000D+00 E= 1.250808D-01 Symmetry=b2g - MO Center= -3.5D-10, 5.1D-12, 1.6D-15, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.204384 14 C pz 133 0.204384 15 C pz - 235 0.205294 24 C pz 249 0.205294 25 C pz - 619 -0.205294 60 C pz 633 -0.205294 61 C pz - 735 -0.204384 70 C pz 749 -0.204384 71 C pz - 179 -0.195277 20 N pz 193 -0.195277 21 N pz - - Vector 206 Occ=0.000000D+00 E= 1.525176D-01 Symmetry=b1u - MO Center= -5.4D-12, -2.2D-12, 2.5D-14, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 207 -0.292984 22 C pz 221 -0.292984 23 C pz - 647 -0.292984 62 C pz 661 -0.292984 63 C pz - 147 0.291021 16 C pz 161 0.291021 17 C pz - 707 0.291021 68 C pz 721 0.291021 69 C pz - 143 0.170906 16 C pz 157 0.170906 17 C pz - - Vector 207 Occ=0.000000D+00 E= 1.526977D-01 Symmetry=b2g - MO Center= -1.9D-11, 1.8D-11, 8.1D-15, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 207 -0.294176 22 C pz 221 -0.294176 23 C pz - 647 0.294176 62 C pz 661 0.294176 63 C pz - 147 0.290494 16 C pz 161 0.290494 17 C pz - 707 -0.290494 68 C pz 721 -0.290494 69 C pz - 203 -0.171780 22 C pz 217 -0.171780 23 C pz - - Vector 208 Occ=0.000000D+00 E= 1.530073D-01 Symmetry=b3g - MO Center= 5.1D-11, 1.8D-11, 4.8D-13, r^2= 9.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.320997 3 C pz 27 -0.320997 4 C pz - 841 0.320997 81 C pz 855 -0.320997 82 C pz - 9 0.192869 3 C pz 23 -0.192869 4 C pz - 837 0.192869 81 C pz 851 -0.192869 82 C pz - 119 0.177307 14 C pz 133 -0.177307 15 C pz - - Vector 209 Occ=0.000000D+00 E= 1.580364D-01 Symmetry=au - MO Center= 1.9D-12, -3.6D-12, 1.6D-15, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.358348 3 C pz 27 -0.358348 4 C pz - 841 -0.358348 81 C pz 855 0.358348 82 C pz - 9 0.214067 3 C pz 23 -0.214067 4 C pz - 837 -0.214067 81 C pz 851 0.214067 82 C pz - 147 -0.202208 16 C pz 161 0.202208 17 C pz - - Vector 210 Occ=0.000000D+00 E= 1.687204D-01 Symmetry=b3g - MO Center= -4.7D-11, 2.5D-11, 1.8D-13, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 207 0.251108 22 C pz 221 -0.251108 23 C pz - 647 0.251108 62 C pz 661 -0.251108 63 C pz - 147 -0.219583 16 C pz 161 0.219583 17 C pz - 707 -0.219583 68 C pz 721 0.219583 69 C pz - 341 -0.215681 35 C pz 355 0.215681 36 C pz - - Vector 211 Occ=0.000000D+00 E= 1.762386D-01 Symmetry=ag - MO Center= -1.4D-12, 3.5D-13, -4.9D-15, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 168 0.487685 18 H s 170 0.487685 19 H s - 696 0.487685 66 H s 698 0.487685 67 H s - 34 0.351003 5 H s 36 0.351003 6 H s - 830 0.351003 79 H s 832 0.351003 80 H s - 176 -0.334674 20 N s 190 -0.334674 21 N s - - Vector 212 Occ=0.000000D+00 E= 1.763055D-01 Symmetry=b3u - MO Center= -4.7D-13, -6.6D-14, -2.8D-14, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 168 0.483980 18 H s 170 0.483980 19 H s - 696 -0.483980 66 H s 698 -0.483980 67 H s - 34 0.354086 5 H s 36 0.354086 6 H s - 830 -0.354086 79 H s 832 -0.354086 80 H s - 176 -0.332859 20 N s 190 -0.332859 21 N s - - Vector 213 Occ=0.000000D+00 E= 1.905196D-01 Symmetry=au - MO Center= -5.4D-13, -3.2D-12, -2.9D-15, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 235 0.328807 24 C pz 249 -0.328807 25 C pz - 619 -0.328807 60 C pz 633 0.328807 61 C pz - 207 -0.289022 22 C pz 221 0.289022 23 C pz - 647 0.289022 62 C pz 661 -0.289022 63 C pz - 281 -0.261832 29 C pz 295 0.261832 30 C pz - - Vector 214 Occ=0.000000D+00 E= 1.944441D-01 Symmetry=ag - MO Center= 2.0D-12, 1.7D-12, 1.6D-13, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.471856 5 H s 36 0.471856 6 H s - 830 0.471856 79 H s 832 0.471856 80 H s - 418 -0.425488 41 H s 448 -0.425488 44 H s - 168 -0.416411 18 H s 170 -0.416411 19 H s - 696 -0.416411 66 H s 698 -0.416411 67 H s - - Vector 215 Occ=0.000000D+00 E= 1.970814D-01 Symmetry=b3u - MO Center= -3.6D-13, -4.4D-13, 4.2D-14, r^2= 9.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.587175 5 H s 36 0.587175 6 H s - 830 -0.587175 79 H s 832 -0.587175 80 H s - 168 -0.468634 18 H s 170 -0.468634 19 H s - 696 0.468634 66 H s 698 0.468634 67 H s - 70 -0.444997 9 C s 84 -0.444997 10 C s - - Vector 216 Occ=0.000000D+00 E= 1.982714D-01 Symmetry=b2u - MO Center= -3.8D-13, 5.0D-13, -5.5D-17, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.510631 5 H s 36 -0.510631 6 H s - 830 0.510631 79 H s 832 -0.510631 80 H s - 330 0.482801 33 H s 332 -0.482801 34 H s - 534 0.482801 51 H s 536 -0.482801 52 H s - 108 0.450004 12 H s 110 -0.450004 13 H s - - Vector 217 Occ=0.000000D+00 E= 1.984097D-01 Symmetry=b1g - MO Center= 6.0D-14, -3.0D-12, 1.7D-15, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.514778 5 H s 36 -0.514778 6 H s - 830 -0.514778 79 H s 832 0.514778 80 H s - 330 0.478213 33 H s 332 -0.478213 34 H s - 534 -0.478213 51 H s 536 0.478213 52 H s - 108 0.453330 12 H s 110 -0.453330 13 H s - - Vector 218 Occ=0.000000D+00 E= 2.047848D-01 Symmetry=ag - MO Center= 1.3D-12, -5.1D-14, -8.1D-14, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 418 0.667117 41 H s 448 0.667117 44 H s - 34 0.461181 5 H s 36 0.461181 6 H s - 830 0.461181 79 H s 832 0.461181 80 H s - 330 -0.430267 33 H s 332 -0.430267 34 H s - 534 -0.430267 51 H s 536 -0.430267 52 H s - - Vector 219 Occ=0.000000D+00 E= 2.099935D-01 Symmetry=b3g - MO Center= 2.5D-08, -5.7D-10, 3.7D-13, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 281 0.236847 29 C pz 295 -0.236847 30 C pz - 573 0.236847 55 C pz 587 -0.236847 56 C pz - 235 -0.213531 24 C pz 249 0.213531 25 C pz - 619 -0.213531 60 C pz 633 0.213531 61 C pz - 309 -0.210561 31 C pz 323 0.210561 32 C pz - - Vector 220 Occ=0.000000D+00 E= 2.106180D-01 Symmetry=b3u - MO Center= -1.1D-08, -1.6D-10, 1.8D-14, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 330 0.736055 33 H s 332 0.736055 34 H s - 534 -0.736055 51 H s 536 -0.736055 52 H s - 279 -0.402014 29 C px 293 -0.402014 30 C px - 571 -0.402014 55 C px 585 -0.402014 56 C px - 256 0.396230 26 H s 258 0.396230 27 H s - - Vector 221 Occ=0.000000D+00 E= 2.174393D-01 Symmetry=ag - MO Center= 1.1D-08, -6.8D-09, -9.5D-14, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 418 0.876300 41 H s 448 0.876300 44 H s - 330 0.517480 33 H s 332 0.517480 34 H s - 534 0.517480 51 H s 536 0.517480 52 H s - 424 -0.499253 42 C s 438 -0.499253 43 C s - 426 0.482247 42 C py 440 -0.482247 43 C py - - Vector 222 Occ=0.000000D+00 E= 2.180659D-01 Symmetry=au - MO Center= 6.7D-08, -1.2D-09, -8.3D-13, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.335119 9 C pz 87 -0.335119 10 C pz - 781 -0.335119 75 C pz 795 0.335119 76 C pz - 119 -0.310118 14 C pz 133 0.310118 15 C pz - 735 0.310118 70 C pz 749 -0.310118 71 C pz - 45 -0.299643 7 C pz 59 0.299643 8 C pz - - Vector 223 Occ=0.000000D+00 E= 2.219514D-01 Symmetry=b3g - MO Center= -9.1D-08, 2.0D-12, -1.3D-12, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.270095 9 C pz 87 -0.270095 10 C pz - 781 0.270095 75 C pz 795 -0.270095 76 C pz - 119 -0.257639 14 C pz 133 0.257639 15 C pz - 735 -0.257639 70 C pz 749 0.257639 71 C pz - 45 -0.234105 7 C pz 59 0.234105 8 C pz - - Vector 224 Occ=0.000000D+00 E= 2.249598D-01 Symmetry=b2u - MO Center= 5.8D-13, 5.9D-09, 1.4D-13, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 418 0.887633 41 H s 448 -0.887633 44 H s - 426 0.864917 42 C py 440 0.864917 43 C py - 34 -0.593750 5 H s 36 0.593750 6 H s - 830 -0.593750 79 H s 832 0.593750 80 H s - 395 -0.559525 39 C px 409 0.559525 40 C px - - Vector 225 Occ=0.000000D+00 E= 2.266280D-01 Symmetry=b1g - MO Center= 1.5D-12, -2.1D-12, 7.6D-13, r^2= 9.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.697732 5 H s 36 -0.697732 6 H s - 830 -0.697732 79 H s 832 0.697732 80 H s - 330 -0.569183 33 H s 332 0.569183 34 H s - 534 0.569183 51 H s 536 -0.569183 52 H s - 256 -0.474504 26 H s 258 0.474504 27 H s - - Vector 226 Occ=0.000000D+00 E= 2.301298D-01 Symmetry=b2u - MO Center= 1.4D-12, 5.3D-10, -4.8D-13, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 418 1.370459 41 H s 448 -1.370459 44 H s - 426 1.298444 42 C py 440 1.298444 43 C py - 395 -0.774809 39 C px 409 0.774809 40 C px - 455 0.774809 45 C px 469 -0.774809 46 C px - 394 -0.620915 39 C s 408 0.620915 40 C s - - Vector 227 Occ=0.000000D+00 E= 2.335770D-01 Symmetry=b1u - MO Center= 9.9D-13, 4.8D-10, -8.3D-14, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.358971 7 C pz 59 0.358971 8 C pz - 809 0.358971 77 C pz 823 0.358971 78 C pz - 73 -0.335223 9 C pz 87 -0.335223 10 C pz - 781 -0.335223 75 C pz 795 -0.335223 76 C pz - 101 -0.310873 11 N pz 767 -0.310873 74 N pz - - Vector 228 Occ=0.000000D+00 E= 2.336033D-01 Symmetry=b2g - MO Center= 2.3D-13, 1.2D-09, 3.7D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.361646 7 C pz 59 0.361646 8 C pz - 809 -0.361646 77 C pz 823 -0.361646 78 C pz - 73 -0.338187 9 C pz 87 -0.338187 10 C pz - 781 0.338187 75 C pz 795 0.338187 76 C pz - 101 -0.313263 11 N pz 767 0.313263 74 N pz - - Vector 229 Occ=0.000000D+00 E= 2.340326D-01 Symmetry=b3u - MO Center= -1.0D-09, -6.0D-15, 5.0D-15, r^2= 1.2D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.705446 12 H s 110 0.705446 13 H s - 756 -0.705446 72 H s 758 -0.705446 73 H s - 2 -0.609538 1 H s 4 -0.609538 2 H s - 862 0.609538 83 H s 864 0.609538 84 H s - 144 -0.539873 16 C s 158 -0.539873 17 C s - - Vector 230 Occ=0.000000D+00 E= 2.344154D-01 Symmetry=ag - MO Center= 6.0D-10, -9.6D-14, 3.6D-15, r^2= 1.2D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.708759 12 H s 110 0.708759 13 H s - 756 0.708759 72 H s 758 0.708759 73 H s - 2 -0.601784 1 H s 4 -0.601784 2 H s - 862 -0.601784 83 H s 864 -0.601784 84 H s - 144 -0.551155 16 C s 158 -0.551155 17 C s - - Vector 231 Occ=0.000000D+00 E= 2.356305D-01 Symmetry=b1g - MO Center= -3.7D-13, -6.1D-11, -2.2D-13, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.685027 12 H s 110 -0.685027 13 H s - 756 -0.685027 72 H s 758 0.685027 73 H s - 144 -0.580172 16 C s 158 0.580172 17 C s - 704 0.580172 68 C s 718 -0.580172 69 C s - 330 -0.555015 33 H s 332 0.555015 34 H s - - Vector 232 Occ=0.000000D+00 E= 2.360064D-01 Symmetry=b1u - MO Center= -1.0D-12, 1.0D-10, 2.2D-13, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 309 -0.351508 31 C pz 323 -0.351508 32 C pz - 545 -0.351508 53 C pz 559 -0.351508 54 C pz - 281 0.337008 29 C pz 295 0.337008 30 C pz - 573 0.337008 55 C pz 587 0.337008 56 C pz - 267 0.297557 28 N pz 601 0.297557 57 N pz - - Vector 233 Occ=0.000000D+00 E= 2.361532D-01 Symmetry=b2u - MO Center= -1.7D-13, 1.4D-10, -9.6D-14, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.658154 12 H s 110 -0.658154 13 H s - 756 0.658154 72 H s 758 -0.658154 73 H s - 144 -0.551045 16 C s 158 0.551045 17 C s - 704 -0.551045 68 C s 718 0.551045 69 C s - 330 -0.545771 33 H s 332 0.545771 34 H s - - Vector 234 Occ=0.000000D+00 E= 2.364245D-01 Symmetry=b2g - MO Center= -4.6D-12, 9.8D-11, -9.1D-14, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 309 -0.355102 31 C pz 323 -0.355102 32 C pz - 545 0.355102 53 C pz 559 0.355102 54 C pz - 281 0.338548 29 C pz 295 0.338548 30 C pz - 573 -0.338548 55 C pz 587 -0.338548 56 C pz - 267 0.300122 28 N pz 601 -0.300122 57 N pz - - Vector 235 Occ=0.000000D+00 E= 2.530506D-01 Symmetry=b3u - MO Center= 6.1D-11, -5.9D-14, 3.3D-14, r^2= 9.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 256 0.790240 26 H s 258 0.790240 27 H s - 608 -0.790240 58 H s 610 -0.790240 59 H s - 204 -0.588497 22 C s 218 -0.588497 23 C s - 644 0.588497 62 C s 658 0.588497 63 C s - 2 0.483335 1 H s 4 0.483335 2 H s - - Vector 236 Occ=0.000000D+00 E= 2.534567D-01 Symmetry=ag - MO Center= -2.5D-10, 5.5D-13, 9.2D-16, r^2= 9.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 256 0.776772 26 H s 258 0.776772 27 H s - 608 0.776772 58 H s 610 0.776772 59 H s - 204 -0.600902 22 C s 218 -0.600902 23 C s - 644 -0.600902 62 C s 658 -0.600902 63 C s - 2 0.487499 1 H s 4 0.487499 2 H s - - Vector 237 Occ=0.000000D+00 E= 2.595496D-01 Symmetry=au - MO Center= -1.3D-09, 4.2D-12, 7.4D-15, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 341 0.410360 35 C pz 355 -0.410360 36 C pz - 513 -0.410360 49 C pz 527 0.410360 50 C pz - 369 -0.264085 37 N pz 383 0.264085 38 N pz - 485 0.264085 47 N pz 499 -0.264085 48 N pz - 309 -0.255993 31 C pz 323 0.255993 32 C pz - - Vector 238 Occ=0.000000D+00 E= 2.596740D-01 Symmetry=b2u - MO Center= 5.0D-13, 3.0D-11, 1.4D-13, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 256 0.751382 26 H s 258 -0.751382 27 H s - 608 0.751382 58 H s 610 -0.751382 59 H s - 2 0.730569 1 H s 4 -0.730569 2 H s - 862 0.730569 83 H s 864 -0.730569 84 H s - 11 0.541340 3 C px 25 -0.541340 4 C px - - Vector 239 Occ=0.000000D+00 E= 2.599637D-01 Symmetry=b1g - MO Center= 1.5D-12, 4.0D-11, -9.4D-14, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.744774 1 H s 4 -0.744774 2 H s - 256 0.748214 26 H s 258 -0.748214 27 H s - 608 -0.748214 58 H s 610 0.748214 59 H s - 862 -0.744774 83 H s 864 0.744774 84 H s - 11 0.547796 3 C px 25 -0.547796 4 C px - - Vector 240 Occ=0.000000D+00 E= 2.658797D-01 Symmetry=b3u - MO Center= 2.0D-10, 1.2D-13, -3.5D-14, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.814153 12 H s 110 0.814153 13 H s - 756 -0.814153 72 H s 758 -0.814153 73 H s - 256 -0.565779 26 H s 258 -0.565779 27 H s - 608 0.565779 58 H s 610 0.565779 59 H s - 10 -0.533581 3 C s 24 -0.533581 4 C s - - Vector 241 Occ=0.000000D+00 E= 2.661538D-01 Symmetry=ag - MO Center= -3.9D-11, 2.2D-13, -7.1D-16, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.801071 12 H s 110 0.801071 13 H s - 756 0.801071 72 H s 758 0.801071 73 H s - 256 -0.622854 26 H s 258 -0.622854 27 H s - 608 -0.622854 58 H s 610 -0.622854 59 H s - 10 -0.515699 3 C s 24 -0.515699 4 C s - - Vector 242 Occ=0.000000D+00 E= 2.675275D-01 Symmetry=b3u - MO Center= 2.3D-10, 4.5D-14, -1.1D-13, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 0.884337 37 N s 380 0.884337 38 N s - 482 -0.884337 47 N s 496 -0.884337 48 N s - 232 -0.630049 24 C s 246 -0.630049 25 C s - 616 0.630049 60 C s 630 0.630049 61 C s - 339 -0.499454 35 C px 353 -0.499454 36 C px - - Vector 243 Occ=0.000000D+00 E= 2.720009D-01 Symmetry=b2u - MO Center= 2.1D-13, -2.2D-12, 1.0D-13, r^2= 1.3D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.813385 1 H s 4 -0.813385 2 H s - 862 0.813385 83 H s 864 -0.813385 84 H s - 12 0.534367 3 C py 26 0.534367 4 C py - 840 0.534367 81 C py 854 0.534367 82 C py - 108 0.529763 12 H s 110 -0.529763 13 H s - - Vector 244 Occ=0.000000D+00 E= 2.721413D-01 Symmetry=b1g - MO Center= 8.7D-13, -6.0D-12, 9.6D-13, r^2= 1.3D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.799834 1 H s 4 -0.799834 2 H s - 862 -0.799834 83 H s 864 0.799834 84 H s - 108 0.541314 12 H s 110 -0.541314 13 H s - 756 -0.541314 72 H s 758 0.541314 73 H s - 12 0.532895 3 C py 26 0.532895 4 C py - - Vector 245 Occ=0.000000D+00 E= 2.822758D-01 Symmetry=ag - MO Center= -3.6D-11, -1.9D-12, -3.5D-13, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 1.012252 37 N s 380 1.012252 38 N s - 482 1.012252 47 N s 496 1.012252 48 N s - 232 -0.772301 24 C s 246 -0.772301 25 C s - 616 -0.772301 60 C s 630 -0.772301 61 C s - 418 -0.758066 41 H s 448 -0.758066 44 H s - - Vector 246 Occ=0.000000D+00 E= 2.947575D-01 Symmetry=b1g - MO Center= -8.9D-14, 3.6D-12, 4.6D-13, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 232 0.819260 24 C s 246 -0.819260 25 C s - 616 -0.819260 60 C s 630 0.819260 61 C s - 116 0.752014 14 C s 130 -0.752014 15 C s - 732 -0.752014 70 C s 746 0.752014 71 C s - 394 0.746514 39 C s 408 -0.746514 40 C s - - Vector 247 Occ=0.000000D+00 E= 2.956812D-01 Symmetry=b2u - MO Center= 1.9D-12, -2.8D-11, -7.2D-14, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 0.839273 14 C s 130 -0.839273 15 C s - 732 0.839273 70 C s 746 -0.839273 71 C s - 232 0.772403 24 C s 246 -0.772403 25 C s - 616 0.772403 60 C s 630 -0.772403 61 C s - 306 -0.646097 31 C s 320 0.646097 32 C s - - Vector 248 Occ=0.000000D+00 E= 3.016362D-01 Symmetry=b3g - MO Center= -2.2D-13, 7.8D-11, -9.4D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 397 0.470420 39 C pz 411 -0.470420 40 C pz - 457 0.470420 45 C pz 471 -0.470420 46 C pz - 427 -0.464830 42 C pz 441 0.464830 43 C pz - 393 0.301108 39 C pz 407 -0.301108 40 C pz - 453 0.301108 45 C pz 467 -0.301108 46 C pz - - Vector 249 Occ=0.000000D+00 E= 3.040903D-01 Symmetry=b3u - MO Center= 1.3D-10, 1.2D-12, -6.0D-14, r^2= 9.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.092186 7 C s 56 1.092186 8 C s - 806 -1.092186 77 C s 820 -1.092186 78 C s - 116 -0.965808 14 C s 130 -0.965808 15 C s - 732 0.965808 70 C s 746 0.965808 71 C s - 145 -0.573136 16 C px 159 -0.573136 17 C px - - Vector 250 Occ=0.000000D+00 E= 3.048433D-01 Symmetry=ag - MO Center= -6.6D-11, 3.1D-13, -4.7D-14, r^2= 9.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.127739 7 C s 56 1.127739 8 C s - 806 1.127739 77 C s 820 1.127739 78 C s - 116 -1.031078 14 C s 130 -1.031078 15 C s - 732 -1.031078 70 C s 746 -1.031078 71 C s - 72 -0.571472 9 C py 86 0.571472 10 C py - - Vector 251 Occ=0.000000D+00 E= 3.078537D-01 Symmetry=b1g - MO Center= -6.2D-12, 5.6D-12, 5.9D-14, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 0.912345 14 C s 130 -0.912345 15 C s - 732 -0.912345 70 C s 746 0.912345 71 C s - 394 -0.801767 39 C s 408 0.801767 40 C s - 454 0.801767 45 C s 468 -0.801767 46 C s - 425 -0.626556 42 C px 439 0.626556 43 C px - - Vector 252 Occ=0.000000D+00 E= 3.107004D-01 Symmetry=b2u - MO Center= -9.4D-13, 1.3D-11, -5.3D-14, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 232 0.849703 24 C s 246 -0.849703 25 C s - 616 0.849703 60 C s 630 -0.849703 61 C s - 116 -0.751883 14 C s 130 0.751883 15 C s - 732 -0.751883 70 C s 746 0.751883 71 C s - 205 -0.658866 22 C px 219 0.658866 23 C px - - Vector 253 Occ=0.000000D+00 E= 3.123222D-01 Symmetry=b3u - MO Center= -2.4D-10, 2.0D-13, -8.4D-15, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 0.759515 31 C s 320 0.759515 32 C s - 542 -0.759515 53 C s 556 -0.759515 54 C s - 232 -0.645684 24 C s 246 -0.645684 25 C s - 616 0.645684 60 C s 630 0.645684 61 C s - 176 0.539059 20 N s 190 0.539059 21 N s - - Vector 254 Occ=0.000000D+00 E= 3.140729D-01 Symmetry=ag - MO Center= 5.3D-11, -4.4D-14, 6.2D-13, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 0.731165 31 C s 320 0.731165 32 C s - 542 0.731165 53 C s 556 0.731165 54 C s - 232 -0.556646 24 C s 246 -0.556646 25 C s - 616 -0.556646 60 C s 630 -0.556646 61 C s - 366 -0.501878 37 N s 380 -0.501878 38 N s - - Vector 255 Occ=0.000000D+00 E= 3.165426D-01 Symmetry=b1g - MO Center= 8.8D-13, 6.0D-11, 5.1D-13, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 0.850158 42 C px 439 -0.850158 43 C px - 232 -0.710850 24 C s 246 0.710850 25 C s - 616 0.710850 60 C s 630 -0.710850 61 C s - 394 0.707039 39 C s 408 -0.707039 40 C s - 454 -0.707039 45 C s 468 0.707039 46 C s - - Vector 256 Occ=0.000000D+00 E= 3.217886D-01 Symmetry=b2u - MO Center= -3.4D-12, 6.5D-11, -2.4D-14, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.590949 7 C s 56 -0.590949 8 C s - 806 0.590949 77 C s 820 -0.590949 78 C s - 71 0.561291 9 C px 85 -0.561291 10 C px - 278 -0.560043 29 C s 292 0.560043 30 C s - 570 -0.560043 55 C s 584 0.560043 56 C s - - Vector 257 Occ=0.000000D+00 E= 3.337253D-01 Symmetry=b1g - MO Center= 2.2D-14, 1.8D-11, -2.8D-13, r^2= 8.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.713292 22 C s 218 -0.713292 23 C s - 644 -0.713292 62 C s 658 0.713292 63 C s - 12 0.707997 3 C py 26 0.707997 4 C py - 840 -0.707997 81 C py 854 -0.707997 82 C py - 42 0.656760 7 C s 56 -0.656760 8 C s - - Vector 258 Occ=0.000000D+00 E= 3.341576D-01 Symmetry=b2u - MO Center= -3.6D-13, 1.8D-11, -5.4D-14, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.716721 22 C s 218 -0.716721 23 C s - 644 0.716721 62 C s 658 -0.716721 63 C s - 176 -0.626632 20 N s 190 0.626632 21 N s - 672 -0.626632 64 N s 686 0.626632 65 N s - 338 0.592860 35 C s 352 -0.592860 36 C s - - Vector 259 Occ=0.000000D+00 E= 3.343979D-01 Symmetry=ag - MO Center= -3.5D-11, 5.7D-13, 4.3D-14, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 0.798614 42 C s 438 0.798614 43 C s - 394 -0.580087 39 C s 408 -0.580087 40 C s - 454 -0.580087 45 C s 468 -0.580087 46 C s - 338 -0.547038 35 C s 352 -0.547038 36 C s - 510 -0.547038 49 C s 524 -0.547038 50 C s - - Vector 260 Occ=0.000000D+00 E= 3.391910D-01 Symmetry=b3u - MO Center= -3.6D-11, 6.0D-13, 7.8D-14, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 0.646148 9 C s 84 0.646148 10 C s - 778 -0.646148 75 C s 792 -0.646148 76 C s - 116 -0.633868 14 C s 130 -0.633868 15 C s - 732 0.633868 70 C s 746 0.633868 71 C s - 232 -0.535707 24 C s 246 -0.535707 25 C s - - Vector 261 Occ=0.000000D+00 E= 3.457592D-01 Symmetry=ag - MO Center= 1.2D-11, -1.1D-12, -1.0D-13, r^2= 9.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.872911 11 N s 764 0.872911 74 N s - 116 0.673007 14 C s 130 0.673007 15 C s - 732 0.673007 70 C s 746 0.673007 71 C s - 70 -0.579340 9 C s 84 -0.579340 10 C s - 778 -0.579340 75 C s 792 -0.579340 76 C s - - Vector 262 Occ=0.000000D+00 E= 3.475145D-01 Symmetry=b1g - MO Center= -4.9D-13, -3.4D-12, -1.1D-12, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 1.101326 42 C px 439 -1.101326 43 C px - 394 0.816484 39 C s 408 -0.816484 40 C s - 454 -0.816484 45 C s 468 0.816484 46 C s - 395 0.634405 39 C px 409 -0.634405 40 C px - 455 0.634405 45 C px 469 -0.634405 46 C px - - Vector 263 Occ=0.000000D+00 E= 3.493413D-01 Symmetry=b3u - MO Center= 5.4D-11, 8.6D-13, 1.1D-13, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 -0.863107 28 N s 598 0.863107 57 N s - 98 0.811177 11 N s 764 -0.811177 74 N s - 307 -0.531124 31 C px 321 -0.531124 32 C px - 543 -0.531124 53 C px 557 -0.531124 54 C px - 330 -0.491575 33 H s 332 -0.491575 34 H s - - Vector 264 Occ=0.000000D+00 E= 3.603528D-01 Symmetry=b2u - MO Center= 4.9D-13, -9.0D-13, 4.0D-13, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 1.016868 35 C s 352 -1.016868 36 C s - 510 1.016868 49 C s 524 -1.016868 50 C s - 232 -0.618380 24 C s 246 0.618380 25 C s - 616 -0.618380 60 C s 630 0.618380 61 C s - 396 -0.597038 39 C py 410 -0.597038 40 C py - - Vector 265 Occ=0.000000D+00 E= 3.644697D-01 Symmetry=b3u - MO Center= -1.2D-11, 7.5D-13, 2.4D-13, r^2= 9.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.014545 7 C s 56 1.014545 8 C s - 806 -1.014545 77 C s 820 -1.014545 78 C s - 232 -0.861471 24 C s 246 -0.861471 25 C s - 616 0.861471 60 C s 630 0.861471 61 C s - 116 -0.734896 14 C s 130 -0.734896 15 C s - - Vector 266 Occ=0.000000D+00 E= 3.659049D-01 Symmetry=ag - MO Center= -2.3D-11, -3.0D-13, -1.5D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.014867 7 C s 56 1.014867 8 C s - 806 1.014867 77 C s 820 1.014867 78 C s - 232 -0.890101 24 C s 246 -0.890101 25 C s - 616 -0.890101 60 C s 630 -0.890101 61 C s - 116 -0.727946 14 C s 130 -0.727946 15 C s - - Vector 267 Occ=0.000000D+00 E= 3.686426D-01 Symmetry=b2u - MO Center= -5.3D-14, 1.1D-10, -1.0D-14, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 117 0.707204 14 C px 131 -0.707204 15 C px - 733 -0.707204 70 C px 747 0.707204 71 C px - 176 -0.652024 20 N s 190 0.652024 21 N s - 672 -0.652024 64 N s 686 0.652024 65 N s - 12 0.619939 3 C py 26 0.619939 4 C py - - Vector 268 Occ=0.000000D+00 E= 3.700849D-01 Symmetry=b1g - MO Center= -8.1D-13, 6.5D-11, -1.2D-13, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 168 0.708259 18 H s 170 -0.708259 19 H s - 696 -0.708259 66 H s 698 0.708259 67 H s - 425 0.628511 42 C px 439 -0.628511 43 C px - 279 -0.493015 29 C px 293 0.493015 30 C px - 571 -0.493015 55 C px 585 0.493015 56 C px - - Vector 269 Occ=0.000000D+00 E= 3.803093D-01 Symmetry=b1g - MO Center= 5.2D-09, -5.8D-10, -5.6D-13, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 232 1.032026 24 C s 246 -1.032026 25 C s - 616 -1.032026 60 C s 630 1.032026 61 C s - 204 -0.614369 22 C s 218 0.614369 23 C s - 308 0.615146 31 C py 322 0.615146 32 C py - 544 -0.615146 53 C py 558 -0.615146 54 C py - - Vector 270 Occ=0.000000D+00 E= 3.937996D-01 Symmetry=ag - MO Center= 1.3D-12, -9.4D-13, -8.0D-14, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 1.796946 28 N s 598 1.796946 57 N s - 308 -1.140320 31 C py 322 1.140320 32 C py - 544 -1.140320 53 C py 558 1.140320 54 C py - 98 -0.929419 11 N s 764 -0.929419 74 N s - 306 -0.873949 31 C s 320 -0.873949 32 C s - - Vector 271 Occ=0.000000D+00 E= 3.949839D-01 Symmetry=b3u - MO Center= 1.2D-11, 2.8D-10, 1.9D-13, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 1.053300 39 C s 408 1.053300 40 C s - 454 -1.053300 45 C s 468 -1.053300 46 C s - 425 0.913330 42 C px 439 0.913330 43 C px - 98 -0.891070 11 N s 764 0.891070 74 N s - 264 0.866671 28 N s 598 -0.866671 57 N s - - Vector 272 Occ=0.000000D+00 E= 3.962625D-01 Symmetry=b2u - MO Center= -1.0D-08, 1.3D-11, 2.0D-13, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 1.007225 14 C s 130 -1.007225 15 C s - 732 1.007225 70 C s 746 -1.007225 71 C s - 338 0.899825 35 C s 352 -0.899825 36 C s - 510 0.899825 49 C s 524 -0.899825 50 C s - 144 -0.806099 16 C s 158 0.806099 17 C s - - Vector 273 Occ=0.000000D+00 E= 4.032331D-01 Symmetry=b3u - MO Center= 3.4D-11, 2.4D-11, -2.8D-13, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 1.958847 28 N s 598 -1.958847 57 N s - 306 -1.019982 31 C s 320 -1.019982 32 C s - 542 1.019982 53 C s 556 1.019982 54 C s - 232 -0.985272 24 C s 246 -0.985272 25 C s - 308 -0.989465 31 C py 322 0.989465 32 C py - - Vector 274 Occ=0.000000D+00 E= 4.034941D-01 Symmetry=ag - MO Center= -2.0D-11, 4.6D-12, -5.0D-14, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 1.653962 28 N s 598 1.653962 57 N s - 98 1.078868 11 N s 764 1.078868 74 N s - 42 -1.025173 7 C s 56 -1.025173 8 C s - 806 -1.025173 77 C s 820 -1.025173 78 C s - 232 -1.004191 24 C s 246 -1.004191 25 C s - - Vector 275 Occ=0.000000D+00 E= 4.075893D-01 Symmetry=b1g - MO Center= 7.0D-12, 3.5D-12, -2.4D-13, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 -1.084939 16 C s 158 1.084939 17 C s - 704 1.084939 68 C s 718 -1.084939 69 C s - 116 1.058953 14 C s 130 -1.058953 15 C s - 732 -1.058953 70 C s 746 1.058953 71 C s - 338 0.974982 35 C s 352 -0.974982 36 C s - - Vector 276 Occ=0.000000D+00 E= 4.097153D-01 Symmetry=b3u - MO Center= -2.7D-11, 2.4D-10, 2.6D-13, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 1.339877 42 C px 439 1.339877 43 C px - 394 1.197097 39 C s 408 1.197097 40 C s - 454 -1.197097 45 C s 468 -1.197097 46 C s - 366 -0.963860 37 N s 380 -0.963860 38 N s - 482 0.963860 47 N s 496 0.963860 48 N s - - Vector 277 Occ=0.000000D+00 E= 4.177532D-01 Symmetry=ag - MO Center= -1.6D-11, -1.3D-12, 1.4D-13, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 426 1.006523 42 C py 440 -1.006523 43 C py - 424 0.802847 42 C s 438 0.802847 43 C s - 395 -0.755726 39 C px 409 -0.755726 40 C px - 455 0.755726 45 C px 469 0.755726 46 C px - 418 0.724543 41 H s 448 0.724543 44 H s - - Vector 278 Occ=0.000000D+00 E= 4.181077D-01 Symmetry=b2u - MO Center= 3.7D-09, 1.2D-11, -1.8D-13, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 1.228321 35 C px 353 -1.228321 36 C px - 366 -1.234339 37 N s 380 1.234339 38 N s - 482 -1.234339 47 N s 496 1.234339 48 N s - 511 -1.228321 49 C px 525 1.228321 50 C px - 204 -1.022027 22 C s 218 1.022027 23 C s - - Vector 279 Occ=0.000000D+00 E= 4.340970D-01 Symmetry=b3u - MO Center= -1.1D-11, -1.1D-12, -4.0D-14, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 1.413280 28 N s 598 -1.413280 57 N s - 308 -1.351887 31 C py 322 1.351887 32 C py - 544 1.351887 53 C py 558 -1.351887 54 C py - 233 -1.156074 24 C px 247 -1.156074 25 C px - 617 -1.156074 60 C px 631 -1.156074 61 C px - - Vector 280 Occ=0.000000D+00 E= 4.367744D-01 Symmetry=b1g - MO Center= -6.9D-14, 5.2D-11, 1.0D-12, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 1.952114 37 N s 380 -1.952114 38 N s - 482 -1.952114 47 N s 496 1.952114 48 N s - 339 -1.619636 35 C px 353 1.619636 36 C px - 511 -1.619636 49 C px 525 1.619636 50 C px - 278 -1.177806 29 C s 292 1.177806 30 C s - - Vector 281 Occ=0.000000D+00 E= 4.390216D-01 Symmetry=b2u - MO Center= -6.5D-10, 5.6D-13, 5.6D-14, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.318577 42 C s 438 -1.318577 43 C s - 278 1.169937 29 C s 292 -1.169937 30 C s - 570 1.169937 55 C s 584 -1.169937 56 C s - 366 -1.131238 37 N s 380 1.131238 38 N s - 482 -1.131238 47 N s 496 1.131238 48 N s - - Vector 282 Occ=0.000000D+00 E= 4.472634D-01 Symmetry=ag - MO Center= -1.6D-12, -5.2D-12, 5.7D-14, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 1.030602 24 C px 247 1.030602 25 C px - 617 -1.030602 60 C px 631 -1.030602 61 C px - 308 0.881479 31 C py 322 -0.881479 32 C py - 544 0.881479 53 C py 558 -0.881479 54 C py - 117 0.850770 14 C px 131 0.850770 15 C px - - Vector 283 Occ=0.000000D+00 E= 4.607701D-01 Symmetry=b2u - MO Center= 1.2D-09, 1.7D-11, 3.1D-13, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.783400 42 C s 438 -1.783400 43 C s - 339 1.378243 35 C px 353 -1.378243 36 C px - 511 -1.378243 49 C px 525 1.378243 50 C px - 366 -1.319900 37 N s 380 1.319900 38 N s - 482 -1.319900 47 N s 496 1.319900 48 N s - - Vector 284 Occ=0.000000D+00 E= 4.658344D-01 Symmetry=b3u - MO Center= -1.0D-08, -3.6D-09, 8.8D-13, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 1.697013 39 C s 408 1.697013 40 C s - 454 -1.697013 45 C s 468 -1.697013 46 C s - 425 1.361268 42 C px 439 1.361268 43 C px - 338 -0.785582 35 C s 352 -0.785582 36 C s - 510 0.785582 49 C s 524 0.785582 50 C s - - Vector 285 Occ=0.000000D+00 E= 4.692038D-01 Symmetry=b1g - MO Center= -3.4D-13, 2.4D-09, 1.3D-12, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 1.094902 35 C px 353 -1.094902 36 C px - 511 1.094902 49 C px 525 -1.094902 50 C px - 233 0.930663 24 C px 247 -0.930663 25 C px - 366 -0.926925 37 N s 380 0.926925 38 N s - 482 0.926925 47 N s 496 -0.926925 48 N s - - Vector 286 Occ=0.000000D+00 E= 4.759284D-01 Symmetry=ag - MO Center= 2.0D-08, -6.5D-13, -1.3D-13, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 1.070769 9 C s 84 1.070769 10 C s - 778 1.070769 75 C s 792 1.070769 76 C s - 424 0.936731 42 C s 438 0.936731 43 C s - 306 -0.899372 31 C s 320 -0.899372 32 C s - 542 -0.899372 53 C s 556 -0.899372 54 C s - - Vector 287 Occ=0.000000D+00 E= 4.816390D-01 Symmetry=b2u - MO Center= -8.5D-12, 3.9D-12, 1.2D-13, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 1.611325 37 N s 380 -1.611325 38 N s - 482 1.611325 47 N s 496 -1.611325 48 N s - 424 -1.405366 42 C s 438 1.405366 43 C s - 306 -1.342512 31 C s 320 1.342512 32 C s - 542 -1.342512 53 C s 556 1.342512 54 C s - - Vector 288 Occ=0.000000D+00 E= 4.824543D-01 Symmetry=b1g - MO Center= 4.0D-12, -1.6D-10, -1.7D-12, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 -1.143118 35 C s 352 1.143118 36 C s - 510 1.143118 49 C s 524 -1.143118 50 C s - 306 -1.073626 31 C s 320 1.073626 32 C s - 542 1.073626 53 C s 556 -1.073626 54 C s - 70 1.059920 9 C s 84 -1.059920 10 C s - - Vector 289 Occ=0.000000D+00 E= 4.841432D-01 Symmetry=b3u - MO Center= -7.4D-12, 7.4D-11, 1.5D-13, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 1.325907 9 C s 84 1.325907 10 C s - 778 -1.325907 75 C s 792 -1.325907 76 C s - 394 -1.118088 39 C s 408 -1.118088 40 C s - 454 1.118088 45 C s 468 1.118088 46 C s - 117 0.978041 14 C px 131 0.978041 15 C px - - Vector 290 Occ=0.000000D+00 E= 4.842148D-01 Symmetry=ag - MO Center= -1.4D-08, 1.2D-13, -3.1D-13, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.141037 42 C s 438 1.141037 43 C s - 116 0.879869 14 C s 130 0.879869 15 C s - 732 0.879869 70 C s 746 0.879869 71 C s - 70 -0.845371 9 C s 84 -0.845371 10 C s - 778 -0.845371 75 C s 792 -0.845371 76 C s - - Vector 291 Occ=0.000000D+00 E= 4.986498D-01 Symmetry=b1g - MO Center= 4.8D-12, 1.1D-10, 1.1D-13, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 1.074065 42 C px 439 -1.074065 43 C px - 395 1.050341 39 C px 409 -1.050341 40 C px - 455 1.050341 45 C px 469 -1.050341 46 C px - 306 -0.917278 31 C s 320 0.917278 32 C s - 542 0.917278 53 C s 556 -0.917278 54 C s - - Vector 292 Occ=0.000000D+00 E= 4.987046D-01 Symmetry=b3u - MO Center= -2.3D-12, -1.5D-11, 5.9D-15, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.656452 29 C s 292 1.656452 30 C s - 570 -1.656452 55 C s 584 -1.656452 56 C s - 308 1.292658 31 C py 322 -1.292658 32 C py - 544 -1.292658 53 C py 558 1.292658 54 C py - 98 -1.269765 11 N s 764 1.269765 74 N s - - Vector 293 Occ=0.000000D+00 E= 5.024652D-01 Symmetry=b2u - MO Center= 8.3D-11, 4.5D-12, -7.6D-14, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 1.141174 35 C s 352 -1.141174 36 C s - 510 1.141174 49 C s 524 -1.141174 50 C s - 10 0.856919 3 C s 24 -0.856919 4 C s - 838 0.856919 81 C s 852 -0.856919 82 C s - 233 -0.820634 24 C px 247 0.820634 25 C px - - Vector 294 Occ=0.000000D+00 E= 5.036651D-01 Symmetry=ag - MO Center= 2.4D-09, 8.0D-13, -4.0D-13, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.547695 29 C s 292 1.547695 30 C s - 570 1.547695 55 C s 584 1.547695 56 C s - 308 1.406649 31 C py 322 -1.406649 32 C py - 544 1.406649 53 C py 558 -1.406649 54 C py - 264 -1.169602 28 N s 598 -1.169602 57 N s - - Vector 295 Occ=0.000000D+00 E= 5.181425D-01 Symmetry=b2u - MO Center= 1.1D-13, -1.7D-12, 1.3D-14, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 1.091115 22 C px 219 -1.091115 23 C px - 645 -1.091115 62 C px 659 1.091115 63 C px - 145 1.072504 16 C px 159 -1.072504 17 C px - 705 -1.072504 68 C px 719 1.072504 69 C px - 234 0.816708 24 C py 248 0.816708 25 C py - - Vector 296 Occ=0.000000D+00 E= 5.185711D-01 Symmetry=b1g - MO Center= 1.3D-13, 9.1D-10, 6.3D-14, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 1.162999 22 C px 219 -1.162999 23 C px - 645 1.162999 62 C px 659 -1.162999 63 C px - 145 1.125051 16 C px 159 -1.125051 17 C px - 705 1.125051 68 C px 719 -1.125051 69 C px - 234 0.817089 24 C py 248 0.817089 25 C py - - Vector 297 Occ=0.000000D+00 E= 5.273203D-01 Symmetry=ag - MO Center= 1.3D-09, -2.6D-12, 7.3D-14, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 1.604060 24 C px 247 1.604060 25 C px - 617 -1.604060 60 C px 631 -1.604060 61 C px - 279 1.393015 29 C px 293 1.393015 30 C px - 571 -1.393015 55 C px 585 -1.393015 56 C px - 264 -1.324796 28 N s 598 -1.324796 57 N s - - Vector 298 Occ=0.000000D+00 E= 5.285170D-01 Symmetry=b2u - MO Center= 3.3D-10, -4.7D-14, -5.7D-14, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 117 -1.374883 14 C px 131 1.374883 15 C px - 733 1.374883 70 C px 747 -1.374883 71 C px - 72 1.314260 9 C py 86 1.314260 10 C py - 780 1.314260 75 C py 794 1.314260 76 C py - 44 1.193203 7 C py 58 1.193203 8 C py - - Vector 299 Occ=0.000000D+00 E= 5.293516D-01 Symmetry=b1g - MO Center= 1.1D-12, 7.0D-11, 2.1D-13, r^2= 9.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 117 -1.354036 14 C px 131 1.354036 15 C px - 733 -1.354036 70 C px 747 1.354036 71 C px - 72 1.331148 9 C py 86 1.331148 10 C py - 780 -1.331148 75 C py 794 -1.331148 76 C py - 44 1.253461 7 C py 58 1.253461 8 C py - - Vector 300 Occ=0.000000D+00 E= 5.299913D-01 Symmetry=b3u - MO Center= -3.2D-12, 5.5D-12, -5.4D-14, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 1.356236 11 N s 764 -1.356236 74 N s - 205 1.171956 22 C px 219 1.171956 23 C px - 645 1.171956 62 C px 659 1.171956 63 C px - 116 -1.058089 14 C s 130 -1.058089 15 C s - 732 1.058089 70 C s 746 1.058089 71 C s - - Vector 301 Occ=0.000000D+00 E= 5.303987D-01 Symmetry=ag - MO Center= -1.9D-10, 1.5D-12, -9.1D-14, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 1.238629 11 N s 764 1.238629 74 N s - 205 1.150901 22 C px 219 1.150901 23 C px - 645 -1.150901 62 C px 659 -1.150901 63 C px - 116 -1.105125 14 C s 130 -1.105125 15 C s - 732 -1.105125 70 C s 746 -1.105125 71 C s - - Vector 302 Occ=0.000000D+00 E= 5.381086D-01 Symmetry=b3u - MO Center= 8.7D-12, 3.0D-12, -5.9D-13, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 1.601139 24 C px 247 1.601139 25 C px - 617 1.601139 60 C px 631 1.601139 61 C px - 279 1.435346 29 C px 293 1.435346 30 C px - 571 1.435346 55 C px 585 1.435346 56 C px - 176 1.234642 20 N s 190 1.234642 21 N s - - Vector 303 Occ=0.000000D+00 E= 5.449634D-01 Symmetry=b1g - MO Center= -1.2D-12, 1.8D-10, -4.3D-13, r^2= 9.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.626004 3 C py 26 1.626004 4 C py - 840 -1.626004 81 C py 854 -1.626004 82 C py - 10 1.452624 3 C s 24 -1.452624 4 C s - 838 -1.452624 81 C s 852 1.452624 82 C s - 44 -1.173831 7 C py 58 -1.173831 8 C py - - Vector 304 Occ=0.000000D+00 E= 5.457064D-01 Symmetry=b2u - MO Center= 2.8D-10, -2.9D-12, -3.6D-14, r^2= 9.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.658170 3 C py 26 1.658170 4 C py - 840 1.658170 81 C py 854 1.658170 82 C py - 10 1.523044 3 C s 24 -1.523044 4 C s - 838 1.523044 81 C s 852 -1.523044 82 C s - 44 -1.187080 7 C py 58 -1.187080 8 C py - - Vector 305 Occ=0.000000D+00 E= 5.650829D-01 Symmetry=b1g - MO Center= 2.0D-12, -3.5D-11, -1.5D-12, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 340 1.747680 35 C py 354 1.747680 36 C py - 512 -1.747680 49 C py 526 -1.747680 50 C py - 308 -1.529263 31 C py 322 -1.529263 32 C py - 544 1.529263 53 C py 558 1.529263 54 C py - 425 -1.441454 42 C px 439 1.441454 43 C px - - Vector 306 Occ=0.000000D+00 E= 5.665291D-01 Symmetry=b1u - MO Center= 6.5D-09, -2.2D-10, 1.0D-11, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 393 0.364011 39 C pz 407 0.364011 40 C pz - 453 0.364011 45 C pz 467 0.364011 46 C pz - 423 0.284320 42 C pz 437 0.284320 43 C pz - 397 -0.274757 39 C pz 411 -0.274757 40 C pz - 457 -0.274757 45 C pz 471 -0.274757 46 C pz - - Vector 307 Occ=0.000000D+00 E= 5.707244D-01 Symmetry=b2u - MO Center= -1.5D-11, -7.8D-13, -8.5D-15, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 340 2.255243 35 C py 354 2.255243 36 C py - 512 2.255243 49 C py 526 2.255243 50 C py - 308 -1.346382 31 C py 322 -1.346382 32 C py - 544 -1.346382 53 C py 558 -1.346382 54 C py - 266 -1.204492 28 N py 600 -1.204492 57 N py - - Vector 308 Occ=0.000000D+00 E= 5.797170D-01 Symmetry=b2g - MO Center= 2.2D-08, -1.1D-09, 3.2D-11, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 337 0.289940 35 C pz 351 0.289940 36 C pz - 509 -0.289940 49 C pz 523 -0.289940 50 C pz - 341 -0.227830 35 C pz 355 -0.227830 36 C pz - 513 0.227830 49 C pz 527 0.227830 50 C pz - 277 0.222339 29 C pz 291 0.222339 30 C pz - - Vector 309 Occ=0.000000D+00 E= 5.809241D-01 Symmetry=b2u - MO Center= 5.9D-12, -3.4D-12, -1.1D-13, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.462497 29 C s 292 -1.462497 30 C s - 570 1.462497 55 C s 584 -1.462497 56 C s - 307 1.262258 31 C px 321 -1.262258 32 C px - 543 -1.262258 53 C px 557 1.262258 54 C px - 42 1.054633 7 C s 56 -1.054633 8 C s - - Vector 310 Occ=0.000000D+00 E= 5.812030D-01 Symmetry=b1g - MO Center= -4.0D-13, 9.5D-11, -1.3D-12, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.346317 29 C s 292 -1.346317 30 C s - 570 -1.346317 55 C s 584 1.346317 56 C s - 307 1.302762 31 C px 321 -1.302762 32 C px - 543 1.302762 53 C px 557 -1.302762 54 C px - 42 1.118079 7 C s 56 -1.118079 8 C s - - Vector 311 Occ=0.000000D+00 E= 5.871129D-01 Symmetry=b1u - MO Center= -2.8D-08, 2.5D-14, 3.1D-14, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.187998 9 C pz 83 0.187998 10 C pz - 777 0.187998 75 C pz 791 0.187998 76 C pz - 277 0.186165 29 C pz 291 0.186165 30 C pz - 569 0.186165 55 C pz 583 0.186165 56 C pz - 73 -0.162791 9 C pz 87 -0.162791 10 C pz - - Vector 312 Occ=0.000000D+00 E= 5.932066D-01 Symmetry=ag - MO Center= -1.6D-11, 1.7D-12, -9.5D-12, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.561177 29 C s 292 1.561177 30 C s - 570 1.561177 55 C s 584 1.561177 56 C s - 144 1.520775 16 C s 158 1.520775 17 C s - 704 1.520775 68 C s 718 1.520775 69 C s - 204 -1.368491 22 C s 218 -1.368491 23 C s - - Vector 313 Occ=0.000000D+00 E= 5.932626D-01 Symmetry=b2g - MO Center= -1.4D-10, 5.2D-13, -2.6D-13, r^2= 9.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.267655 9 C pz 83 0.267655 10 C pz - 777 -0.267655 75 C pz 791 -0.267655 76 C pz - 73 -0.236696 9 C pz 87 -0.236696 10 C pz - 781 0.236696 75 C pz 795 0.236696 76 C pz - 9 0.190647 3 C pz 23 0.190647 4 C pz - - Vector 314 Occ=0.000000D+00 E= 5.936855D-01 Symmetry=b3u - MO Center= -4.4D-12, 1.3D-12, -3.8D-11, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.567469 29 C s 292 1.567469 30 C s - 570 -1.567469 55 C s 584 -1.567469 56 C s - 144 1.550819 16 C s 158 1.550819 17 C s - 704 -1.550819 68 C s 718 -1.550819 69 C s - 204 -1.401840 22 C s 218 -1.401840 23 C s - - Vector 315 Occ=0.000000D+00 E= 5.942584D-01 Symmetry=b3g - MO Center= 5.4D-14, 7.4D-11, 4.5D-14, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.212902 29 C pz 291 -0.212902 30 C pz - 569 0.212902 55 C pz 583 -0.212902 56 C pz - 203 0.209297 22 C pz 217 -0.209297 23 C pz - 643 0.209297 62 C pz 657 -0.209297 63 C pz - 143 0.202998 16 C pz 157 -0.202998 17 C pz - - Vector 316 Occ=0.000000D+00 E= 5.943133D-01 Symmetry=au - MO Center= 2.9D-13, 1.1D-09, 9.7D-13, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.211830 29 C pz 291 -0.211830 30 C pz - 569 -0.211830 55 C pz 583 0.211830 56 C pz - 203 0.209444 22 C pz 217 -0.209444 23 C pz - 643 -0.209444 62 C pz 657 0.209444 63 C pz - 143 0.203803 16 C pz 157 -0.203803 17 C pz - - Vector 317 Occ=0.000000D+00 E= 5.977199D-01 Symmetry=b2u - MO Center= 1.1D-10, -5.4D-13, 5.9D-14, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 2.733842 42 C s 438 -2.733842 43 C s - 395 -2.080283 39 C px 409 2.080283 40 C px - 455 2.080283 45 C px 469 -2.080283 46 C px - 426 1.965480 42 C py 440 1.965480 43 C py - 394 -1.804811 39 C s 408 1.804811 40 C s - - Vector 318 Occ=0.000000D+00 E= 5.988957D-01 Symmetry=b1u - MO Center= -6.8D-10, 4.8D-13, 1.4D-14, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.226897 9 C pz 83 0.226897 10 C pz - 777 0.226897 75 C pz 791 0.226897 76 C pz - 73 -0.205635 9 C pz 87 -0.205635 10 C pz - 781 -0.205635 75 C pz 795 -0.205635 76 C pz - 305 -0.198924 31 C pz 319 -0.198924 32 C pz - - Vector 319 Occ=0.000000D+00 E= 6.022637D-01 Symmetry=ag - MO Center= 3.9D-10, -1.6D-13, 1.2D-12, r^2= 9.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.901214 7 C py 58 -0.901214 8 C py - 808 0.901214 77 C py 822 -0.901214 78 C py - 98 -0.789722 11 N s 764 -0.789722 74 N s - 70 0.604124 9 C s 84 0.604124 10 C s - 778 0.604124 75 C s 792 0.604124 76 C s - - Vector 320 Occ=0.000000D+00 E= 6.023574D-01 Symmetry=b3u - MO Center= 1.5D-13, -2.0D-12, 1.1D-11, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.981530 7 C py 58 -0.981530 8 C py - 808 -0.981530 77 C py 822 0.981530 78 C py - 98 -0.843680 11 N s 764 0.843680 74 N s - 70 0.703150 9 C s 84 0.703150 10 C s - 778 -0.703150 75 C s 792 -0.703150 76 C s - - Vector 321 Occ=0.000000D+00 E= 6.039169D-01 Symmetry=b1g - MO Center= 3.4D-13, 4.3D-12, -6.8D-14, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 117 1.811552 14 C px 131 -1.811552 15 C px - 733 1.811552 70 C px 747 -1.811552 71 C px - 10 -1.559991 3 C s 24 1.559991 4 C s - 838 1.559991 81 C s 852 -1.559991 82 C s - 233 -1.495179 24 C px 247 1.495179 25 C px - - Vector 322 Occ=0.000000D+00 E= 6.091526D-01 Symmetry=b2u - MO Center= 6.5D-12, 1.5D-11, 1.3D-13, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 2.591003 42 C s 438 -2.591003 43 C s - 395 -2.050547 39 C px 409 2.050547 40 C px - 455 2.050547 45 C px 469 -2.050547 46 C px - 426 1.915964 42 C py 440 1.915964 43 C py - 10 1.695169 3 C s 24 -1.695169 4 C s - - Vector 323 Occ=0.000000D+00 E= 6.118031D-01 Symmetry=ag - MO Center= 5.6D-10, -1.8D-10, -3.2D-12, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 0.916965 39 C s 408 0.916965 40 C s - 454 0.916965 45 C s 468 0.916965 46 C s - 308 -0.564045 31 C py 322 0.564045 32 C py - 544 -0.564045 53 C py 558 0.564045 54 C py - 278 -0.534790 29 C s 292 -0.534790 30 C s - - Vector 324 Occ=0.000000D+00 E= 6.147895D-01 Symmetry=b2g - MO Center= -2.5D-11, 2.5D-13, -5.6D-13, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.218840 3 C pz 23 0.218840 4 C pz - 837 -0.218840 81 C pz 851 -0.218840 82 C pz - 203 -0.207055 22 C pz 217 -0.207055 23 C pz - 643 0.207055 62 C pz 657 0.207055 63 C pz - 231 -0.192264 24 C pz 245 -0.192264 25 C pz - - Vector 325 Occ=0.000000D+00 E= 6.170669D-01 Symmetry=b3g - MO Center= 3.5D-13, 3.4D-11, 4.0D-17, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.282968 9 C pz 83 -0.282968 10 C pz - 277 -0.282650 29 C pz 291 0.282650 30 C pz - 569 -0.282650 55 C pz 583 0.282650 56 C pz - 777 0.282968 75 C pz 791 -0.282968 76 C pz - 281 0.277248 29 C pz 295 -0.277248 30 C pz - - Vector 326 Occ=0.000000D+00 E= 6.173640D-01 Symmetry=au - MO Center= 4.6D-14, 3.2D-11, -4.0D-16, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.284724 9 C pz 83 -0.284724 10 C pz - 277 -0.284934 29 C pz 291 0.284934 30 C pz - 569 0.284934 55 C pz 583 -0.284934 56 C pz - 777 -0.284724 75 C pz 791 0.284724 76 C pz - 281 0.279264 29 C pz 295 -0.279264 30 C pz - - Vector 327 Occ=0.000000D+00 E= 6.191551D-01 Symmetry=b1g - MO Center= -5.8D-12, 1.6D-10, -8.0D-14, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 1.269495 35 C px 353 -1.269495 36 C px - 511 1.269495 49 C px 525 -1.269495 50 C px - 116 1.137640 14 C s 130 -1.137640 15 C s - 732 -1.137640 70 C s 746 1.137640 71 C s - 10 1.130208 3 C s 24 -1.130208 4 C s - - Vector 328 Occ=0.000000D+00 E= 6.226337D-01 Symmetry=b1u - MO Center= 7.4D-09, -6.0D-10, -1.2D-11, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 203 -0.230843 22 C pz 217 -0.230843 23 C pz - 643 -0.230843 62 C pz 657 -0.230843 63 C pz - 9 0.229020 3 C pz 23 0.229020 4 C pz - 837 0.229020 81 C pz 851 0.229020 82 C pz - 207 0.194078 22 C pz 221 0.194078 23 C pz - - Vector 329 Occ=0.000000D+00 E= 6.284522D-01 Symmetry=ag - MO Center= -1.2D-10, -1.0D-12, 5.4D-12, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 1.047165 9 C s 84 1.047165 10 C s - 778 1.047165 75 C s 792 1.047165 76 C s - 117 0.888468 14 C px 131 0.888468 15 C px - 733 -0.888468 70 C px 747 -0.888468 71 C px - 176 -0.812175 20 N s 190 -0.812175 21 N s - - Vector 330 Occ=0.000000D+00 E= 6.287646D-01 Symmetry=b3u - MO Center= 9.2D-11, -1.1D-11, 1.0D-13, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 0.945005 9 C s 84 0.945005 10 C s - 778 -0.945005 75 C s 792 -0.945005 76 C s - 117 0.819342 14 C px 131 0.819342 15 C px - 733 0.819342 70 C px 747 0.819342 71 C px - 176 -0.746795 20 N s 190 -0.746795 21 N s - - Vector 331 Occ=0.000000D+00 E= 6.321757D-01 Symmetry=b2u - MO Center= 1.1D-10, -1.2D-10, -2.4D-14, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 2.458833 42 C s 438 -2.458833 43 C s - 426 1.960249 42 C py 440 1.960249 43 C py - 395 -1.931602 39 C px 409 1.931602 40 C px - 455 1.931602 45 C px 469 -1.931602 46 C px - 394 -1.818220 39 C s 408 1.818220 40 C s - - Vector 332 Occ=0.000000D+00 E= 6.382132D-01 Symmetry=b2g - MO Center= -7.5D-09, 4.9D-15, -3.0D-14, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 309 0.249112 31 C pz 323 0.249112 32 C pz - 545 -0.249112 53 C pz 559 -0.249112 54 C pz - 143 0.234995 16 C pz 157 0.234995 17 C pz - 703 -0.234995 68 C pz 717 -0.234995 69 C pz - 147 -0.224254 16 C pz 161 -0.224254 17 C pz - - Vector 333 Occ=0.000000D+00 E= 6.382621D-01 Symmetry=b3u - MO Center= 4.0D-10, -2.9D-12, 1.1D-12, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 421 0.446217 42 C px 435 0.446217 43 C px - 70 0.392434 9 C s 84 0.392434 10 C s - 778 -0.392434 75 C s 792 -0.392434 76 C s - 425 -0.357707 42 C px 439 -0.357707 43 C px - 338 -0.334261 35 C s 352 -0.334261 36 C s - - Vector 334 Occ=0.000000D+00 E= 6.383048D-01 Symmetry=b1g - MO Center= 2.4D-12, -3.2D-11, -7.1D-13, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 1.536341 39 C py 410 1.536341 40 C py - 456 -1.536341 45 C py 470 -1.536341 46 C py - 425 -1.281799 42 C px 439 1.281799 43 C px - 144 1.147517 16 C s 158 -1.147517 17 C s - 704 -1.147517 68 C s 718 1.147517 69 C s - - Vector 335 Occ=0.000000D+00 E= 6.498803D-01 Symmetry=ag - MO Center= 6.9D-08, -5.1D-09, -7.8D-12, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.469868 22 C s 218 0.469868 23 C s - 644 0.469868 62 C s 658 0.469868 63 C s - 205 -0.404251 22 C px 219 -0.404251 23 C px - 645 0.404251 62 C px 659 0.404251 63 C px - 144 -0.346574 16 C s 158 -0.346574 17 C s - - Vector 336 Occ=0.000000D+00 E= 6.503740D-01 Symmetry=b3g - MO Center= -1.4D-13, 4.0D-10, -8.0D-15, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 427 0.381107 42 C pz 441 -0.381107 43 C pz - 423 -0.332687 42 C pz 437 0.332687 43 C pz - 203 0.226234 22 C pz 217 -0.226234 23 C pz - 643 0.226234 62 C pz 657 -0.226234 63 C pz - 207 -0.209531 22 C pz 221 0.209531 23 C pz - - Vector 337 Occ=0.000000D+00 E= 6.516716D-01 Symmetry=b1g - MO Center= 2.2D-13, 2.0D-11, -4.1D-13, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 0.565785 42 C px 439 -0.565785 43 C px - 396 -0.534311 39 C py 410 -0.534311 40 C py - 456 0.534311 45 C py 470 0.534311 46 C py - 44 0.490732 7 C py 58 0.490732 8 C py - 808 -0.490732 77 C py 822 -0.490732 78 C py - - Vector 338 Occ=0.000000D+00 E= 6.529252D-01 Symmetry=b1u - MO Center= 4.6D-12, 3.2D-15, 1.9D-11, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 427 0.314578 42 C pz 441 0.314578 43 C pz - 423 -0.263481 42 C pz 437 -0.263481 43 C pz - 147 -0.229880 16 C pz 161 -0.229880 17 C pz - 707 -0.229880 68 C pz 721 -0.229880 69 C pz - 341 -0.224420 35 C pz 355 -0.224420 36 C pz - - Vector 339 Occ=0.000000D+00 E= 6.530843D-01 Symmetry=b2u - MO Center= 3.0D-12, 6.3D-09, -7.9D-14, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 0.581079 29 C s 292 -0.581079 30 C s - 570 0.581079 55 C s 584 -0.581079 56 C s - 424 -0.517661 42 C s 438 0.517661 43 C s - 144 0.485472 16 C s 158 -0.485472 17 C s - 704 0.485472 68 C s 718 -0.485472 69 C s - - Vector 340 Occ=0.000000D+00 E= 6.533842D-01 Symmetry=au - MO Center= 5.6D-14, 3.0D-15, -9.4D-14, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 203 0.255743 22 C pz 217 -0.255743 23 C pz - 643 -0.255743 62 C pz 657 0.255743 63 C pz - 207 -0.237529 22 C pz 221 0.237529 23 C pz - 647 0.237529 62 C pz 661 -0.237529 63 C pz - 73 0.218881 9 C pz 87 -0.218881 10 C pz - - Vector 341 Occ=0.000000D+00 E= 6.536219D-01 Symmetry=b3u - MO Center= -6.1D-08, -5.2D-12, 3.4D-13, r^2= 8.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.423536 22 C s 218 0.423536 23 C s - 644 -0.423536 62 C s 658 -0.423536 63 C s - 117 -0.327040 14 C px 131 -0.327040 15 C px - 733 -0.327040 70 C px 747 -0.327040 71 C px - 70 -0.324056 9 C s 84 -0.324056 10 C s - - Vector 342 Occ=0.000000D+00 E= 6.571767D-01 Symmetry=ag - MO Center= -3.7D-11, 2.4D-14, -2.3D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 0.437830 14 C s 130 0.437830 15 C s - 732 0.437830 70 C s 746 0.437830 71 C s - 70 -0.360529 9 C s 84 -0.360529 10 C s - 778 -0.360529 75 C s 792 -0.360529 76 C s - 117 -0.270310 14 C px 131 -0.270310 15 C px - - Vector 343 Occ=0.000000D+00 E= 6.583170D-01 Symmetry=b2u - MO Center= -2.1D-12, -1.3D-09, -1.5D-14, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 0.670120 39 C s 408 -0.670120 40 C s - 454 0.670120 45 C s 468 -0.670120 46 C s - 424 -0.634306 42 C s 438 0.634306 43 C s - 426 -0.592099 42 C py 440 -0.592099 43 C py - 395 0.462875 39 C px 409 -0.462875 40 C px - - Vector 344 Occ=0.000000D+00 E= 6.609754D-01 Symmetry=b3u - MO Center= -5.1D-09, 1.9D-12, -7.1D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 0.374368 14 C s 130 0.374368 15 C s - 732 -0.374368 70 C s 746 -0.374368 71 C s - 206 0.291898 22 C py 220 -0.291898 23 C py - 646 -0.291898 62 C py 660 0.291898 63 C py - 425 -0.280298 42 C px 439 -0.280298 43 C px - - Vector 345 Occ=0.000000D+00 E= 6.610772D-01 Symmetry=b3u - MO Center= -4.0D-09, 3.0D-12, -9.4D-14, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 0.729509 16 C s 158 0.729509 17 C s - 704 -0.729509 68 C s 718 -0.729509 69 C s - 204 -0.514618 22 C s 218 -0.514618 23 C s - 644 0.514618 62 C s 658 0.514618 63 C s - 145 0.395207 16 C px 159 0.395207 17 C px - - Vector 346 Occ=0.000000D+00 E= 6.611780D-01 Symmetry=ag - MO Center= 9.9D-12, 1.4D-13, 9.7D-12, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 0.628637 16 C s 158 0.628637 17 C s - 704 0.628637 68 C s 718 0.628637 69 C s - 204 -0.452086 22 C s 218 -0.452086 23 C s - 644 -0.452086 62 C s 658 -0.452086 63 C s - 206 -0.424733 22 C py 220 0.424733 23 C py - - Vector 347 Occ=0.000000D+00 E= 6.613512D-01 Symmetry=b3g - MO Center= 7.3D-13, 3.1D-10, -1.4D-15, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 427 0.621435 42 C pz 441 -0.621435 43 C pz - 423 -0.542326 42 C pz 437 0.542326 43 C pz - 147 0.170489 16 C pz 161 -0.170489 17 C pz - 707 0.170489 68 C pz 721 -0.170489 69 C pz - 143 -0.167481 16 C pz 157 0.167481 17 C pz - - Vector 348 Occ=0.000000D+00 E= 6.614532D-01 Symmetry=b2g - MO Center= 9.6D-11, -1.9D-13, -7.1D-14, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 207 0.341682 22 C pz 221 0.341682 23 C pz - 647 -0.341682 62 C pz 661 -0.341682 63 C pz - 9 -0.277066 3 C pz 23 -0.277066 4 C pz - 203 -0.276649 22 C pz 217 -0.276649 23 C pz - 309 -0.276493 31 C pz 323 -0.276493 32 C pz - - Vector 349 Occ=0.000000D+00 E= 6.660148D-01 Symmetry=b1g - MO Center= -3.6D-13, 2.6D-12, -1.1D-12, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 1.024724 39 C py 410 1.024724 40 C py - 456 -1.024724 45 C py 470 -1.024724 46 C py - 425 -0.870436 42 C px 439 0.870436 43 C px - 204 -0.583672 22 C s 218 0.583672 23 C s - 644 0.583672 62 C s 658 -0.583672 63 C s - - Vector 350 Occ=0.000000D+00 E= 6.661957D-01 Symmetry=b1u - MO Center= 9.5D-13, 8.3D-14, -9.0D-12, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 427 -0.321675 42 C pz 441 -0.321675 43 C pz - 207 0.303028 22 C pz 221 0.303028 23 C pz - 647 0.303028 62 C pz 661 0.303028 63 C pz - 13 0.254806 3 C pz 27 0.254806 4 C pz - 841 0.254806 81 C pz 855 0.254806 82 C pz - - Vector 351 Occ=0.000000D+00 E= 6.734315D-01 Symmetry=b3u - MO Center= 7.3D-10, -2.8D-12, 1.2D-13, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 0.611999 39 C s 408 0.611999 40 C s - 454 -0.611999 45 C s 468 -0.611999 46 C s - 306 -0.487272 31 C s 320 -0.487272 32 C s - 542 0.487272 53 C s 556 0.487272 54 C s - 278 -0.448875 29 C s 292 -0.448875 30 C s - - Vector 352 Occ=0.000000D+00 E= 6.748157D-01 Symmetry=ag - MO Center= 3.0D-11, 2.0D-13, -6.5D-13, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 0.444552 31 C s 320 0.444552 32 C s - 542 0.444552 53 C s 556 0.444552 54 C s - 144 -0.381310 16 C s 158 -0.381310 17 C s - 704 -0.381310 68 C s 718 -0.381310 69 C s - 204 0.371022 22 C s 218 0.371022 23 C s - - Vector 353 Occ=0.000000D+00 E= 6.773744D-01 Symmetry=b2u - MO Center= 2.2D-08, -2.1D-10, -1.8D-11, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.008389 3 C s 24 -1.008389 4 C s - 838 1.008389 81 C s 852 -1.008389 82 C s - 70 -0.853087 9 C s 84 0.853087 10 C s - 778 -0.853087 75 C s 792 0.853087 76 C s - 204 -0.754252 22 C s 218 0.754252 23 C s - - Vector 354 Occ=0.000000D+00 E= 6.821595D-01 Symmetry=b2g - MO Center= -3.9D-11, -8.8D-13, 1.6D-13, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.430015 16 C pz 161 0.430015 17 C pz - 707 -0.430015 68 C pz 721 -0.430015 69 C pz - 45 -0.338933 7 C pz 59 -0.338933 8 C pz - 809 0.338933 77 C pz 823 0.338933 78 C pz - 143 -0.296782 16 C pz 157 -0.296782 17 C pz - - Vector 355 Occ=0.000000D+00 E= 6.865310D-01 Symmetry=b1g - MO Center= -1.1D-09, -3.1D-11, -2.4D-13, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 0.881563 9 C s 84 -0.881563 10 C s - 778 -0.881564 75 C s 792 0.881564 76 C s - 278 -0.872371 29 C s 292 0.872371 30 C s - 570 0.872371 55 C s 584 -0.872371 56 C s - 339 -0.736765 35 C px 353 0.736765 36 C px - - Vector 356 Occ=0.000000D+00 E= 6.867680D-01 Symmetry=b2u - MO Center= -3.0D-11, 6.6D-11, -2.5D-13, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 -0.985704 29 C s 292 0.985704 30 C s - 570 -0.985704 55 C s 584 0.985704 56 C s - 70 0.968133 9 C s 84 -0.968133 10 C s - 778 0.968133 75 C s 792 -0.968133 76 C s - 339 -0.722510 35 C px 353 0.722510 36 C px - - Vector 357 Occ=0.000000D+00 E= 6.887672D-01 Symmetry=b1u - MO Center= 1.4D-12, 4.1D-14, 1.8D-13, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 427 0.439325 42 C pz 441 0.439325 43 C pz - 147 0.397792 16 C pz 161 0.397792 17 C pz - 707 0.397792 68 C pz 721 0.397792 69 C pz - 309 0.368159 31 C pz 323 0.368159 32 C pz - 545 0.368159 53 C pz 559 0.368159 54 C pz - - Vector 358 Occ=0.000000D+00 E= 6.897155D-01 Symmetry=au - MO Center= -8.1D-15, 3.0D-12, 3.8D-13, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 235 0.415190 24 C pz 249 -0.415190 25 C pz - 619 -0.415190 60 C pz 633 0.415190 61 C pz - 341 -0.378559 35 C pz 355 0.378559 36 C pz - 513 0.378559 49 C pz 527 -0.378559 50 C pz - 119 0.359754 14 C pz 133 -0.359754 15 C pz - - Vector 359 Occ=0.000000D+00 E= 6.902916D-01 Symmetry=b1g - MO Center= -2.5D-08, -4.5D-10, 9.5D-13, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 1.482003 39 C py 410 1.482003 40 C py - 456 -1.482003 45 C py 470 -1.482003 46 C py - 425 -1.331093 42 C px 439 1.331093 43 C px - 10 -1.118630 3 C s 24 1.118630 4 C s - 838 1.118630 81 C s 852 -1.118630 82 C s - - Vector 360 Occ=0.000000D+00 E= 6.915496D-01 Symmetry=b3g - MO Center= -5.6D-13, -7.3D-12, 1.5D-11, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 235 0.404940 24 C pz 249 -0.404940 25 C pz - 619 0.404940 60 C pz 633 -0.404940 61 C pz - 119 0.395798 14 C pz 133 -0.395798 15 C pz - 735 0.395798 70 C pz 749 -0.395798 71 C pz - 341 -0.352781 35 C pz 355 0.352781 36 C pz - - Vector 361 Occ=0.000000D+00 E= 6.964832D-01 Symmetry=b3u - MO Center= -4.7D-10, 7.7D-10, -1.3D-12, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 0.728943 28 N s 598 -0.728943 57 N s - 308 -0.562338 31 C py 322 0.562338 32 C py - 544 0.562338 53 C py 558 -0.562338 54 C py - 306 -0.521476 31 C s 320 -0.521476 32 C s - 542 0.521476 53 C s 556 0.521476 54 C s - - Vector 362 Occ=0.000000D+00 E= 6.978284D-01 Symmetry=ag - MO Center= 1.8D-12, 3.6D-10, 9.4D-13, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.611251 22 C s 218 0.611251 23 C s - 644 0.611251 62 C s 658 0.611251 63 C s - 144 -0.547062 16 C s 158 -0.547062 17 C s - 264 -0.546426 28 N s 598 -0.546426 57 N s - 704 -0.547062 68 C s 718 -0.547062 69 C s - - Vector 363 Occ=0.000000D+00 E= 7.020185D-01 Symmetry=b3u - MO Center= 4.2D-08, -7.3D-09, 1.4D-11, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.924565 22 C s 218 0.924565 23 C s - 644 -0.924565 62 C s 658 -0.924565 63 C s - 144 -0.824756 16 C s 158 -0.824756 17 C s - 704 0.824756 68 C s 718 0.824756 69 C s - 146 -0.554629 16 C py 160 0.554629 17 C py - - Vector 364 Occ=0.000000D+00 E= 7.041468D-01 Symmetry=au - MO Center= -3.2D-13, 1.2D-12, -1.9D-12, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.388560 3 C pz 27 -0.388560 4 C pz - 841 -0.388560 81 C pz 855 0.388560 82 C pz - 207 0.355004 22 C pz 221 -0.355004 23 C pz - 647 -0.355004 62 C pz 661 0.355004 63 C pz - 147 -0.299855 16 C pz 161 0.299855 17 C pz - - Vector 365 Occ=0.000000D+00 E= 7.065776D-01 Symmetry=b3g - MO Center= 2.4D-10, -2.6D-10, -1.9D-10, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.366920 16 C pz 161 -0.366920 17 C pz - 707 0.366920 68 C pz 721 -0.366920 69 C pz - 207 -0.355559 22 C pz 221 0.355559 23 C pz - 647 -0.355559 62 C pz 661 0.355559 63 C pz - 13 -0.324047 3 C pz 27 0.324047 4 C pz - - Vector 366 Occ=0.000000D+00 E= 7.069163D-01 Symmetry=b2u - MO Center= 4.8D-10, -1.4D-11, 2.0D-10, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 -1.081002 22 C s 218 1.081002 23 C s - 644 -1.081002 62 C s 658 1.081002 63 C s - 144 1.007671 16 C s 158 -1.007671 17 C s - 704 1.007671 68 C s 718 -1.007671 69 C s - 205 0.521890 22 C px 219 -0.521890 23 C px - - Vector 367 Occ=0.000000D+00 E= 7.090095D-01 Symmetry=ag - MO Center= -3.8D-08, -2.3D-12, -7.2D-13, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 -0.632411 22 C s 218 -0.632411 23 C s - 644 -0.632411 62 C s 658 -0.632411 63 C s - 144 0.626070 16 C s 158 0.626070 17 C s - 704 0.626070 68 C s 718 0.626070 69 C s - 116 -0.487717 14 C s 130 -0.487717 15 C s - - Vector 368 Occ=0.000000D+00 E= 7.097921D-01 Symmetry=b1g - MO Center= 6.9D-10, 6.8D-09, -8.2D-13, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 -1.183267 22 C s 218 1.183267 23 C s - 644 1.183267 62 C s 658 -1.183267 63 C s - 144 1.139294 16 C s 158 -1.139294 17 C s - 704 -1.139294 68 C s 718 1.139294 69 C s - 396 -0.821492 39 C py 410 -0.821492 40 C py - - Vector 369 Occ=0.000000D+00 E= 7.148787D-01 Symmetry=b2u - MO Center= 1.1D-09, -3.1D-11, -2.5D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.490248 3 C s 24 -1.490248 4 C s - 838 1.490248 81 C s 852 -1.490248 82 C s - 11 0.840036 3 C px 25 -0.840036 4 C px - 839 -0.840036 81 C px 853 0.840036 82 C px - 12 0.618194 3 C py 26 0.618194 4 C py - - Vector 370 Occ=0.000000D+00 E= 7.153505D-01 Symmetry=b1g - MO Center= -9.9D-11, 3.4D-10, 3.3D-12, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.190032 3 C s 24 -1.190032 4 C s - 838 -1.190032 81 C s 852 1.190032 82 C s - 11 0.693240 3 C px 25 -0.693240 4 C px - 839 0.693240 81 C px 853 -0.693240 82 C px - 396 0.598415 39 C py 410 0.598415 40 C py - - Vector 371 Occ=0.000000D+00 E= 7.166136D-01 Symmetry=b3u - MO Center= -2.1D-10, 2.6D-10, -8.6D-13, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.554143 11 N s 764 -0.554143 74 N s - 264 -0.508501 28 N s 598 0.508501 57 N s - 44 -0.456215 7 C py 58 0.456215 8 C py - 808 0.456215 77 C py 822 -0.456215 78 C py - 278 -0.357561 29 C s 292 -0.357561 30 C s - - Vector 372 Occ=0.000000D+00 E= 7.190582D-01 Symmetry=ag - MO Center= 7.1D-09, 9.8D-11, -5.9D-11, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.452860 11 N s 764 0.452860 74 N s - 424 -0.437400 42 C s 438 -0.437400 43 C s - 44 -0.410071 7 C py 58 0.410071 8 C py - 808 -0.410071 77 C py 822 0.410071 78 C py - 278 -0.314864 29 C s 292 -0.314864 30 C s - - Vector 373 Occ=0.000000D+00 E= 7.222163D-01 Symmetry=b2g - MO Center= -1.5D-12, 2.0D-14, 1.5D-12, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 207 0.427474 22 C pz 221 0.427474 23 C pz - 647 -0.427474 62 C pz 661 -0.427474 63 C pz - 45 0.420750 7 C pz 59 0.420750 8 C pz - 809 -0.420750 77 C pz 823 -0.420750 78 C pz - 235 -0.389221 24 C pz 249 -0.389221 25 C pz - - Vector 374 Occ=0.000000D+00 E= 7.257059D-01 Symmetry=b1u - MO Center= -7.2D-13, 6.3D-11, 7.2D-11, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 427 -0.489592 42 C pz 441 -0.489592 43 C pz - 235 0.449897 24 C pz 249 0.449897 25 C pz - 619 0.449897 60 C pz 633 0.449897 61 C pz - 207 -0.360522 22 C pz 221 -0.360522 23 C pz - 647 -0.360522 62 C pz 661 -0.360522 63 C pz - - Vector 375 Occ=0.000000D+00 E= 7.268557D-01 Symmetry=ag - MO Center= -2.2D-09, 1.0D-10, 3.1D-13, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -0.578576 11 N s 764 -0.578576 74 N s - 44 0.527441 7 C py 58 -0.527441 8 C py - 808 0.527441 77 C py 822 -0.527441 78 C py - 233 -0.410622 24 C px 247 -0.410622 25 C px - 617 0.410622 60 C px 631 0.410622 61 C px - - Vector 376 Occ=0.000000D+00 E= 7.282052D-01 Symmetry=b1g - MO Center= 8.1D-10, 2.3D-11, 3.5D-13, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.009095 3 C s 24 -1.009095 4 C s - 838 -1.009095 81 C s 852 1.009095 82 C s - 12 0.547547 3 C py 26 0.547547 4 C py - 840 -0.547547 81 C py 854 -0.547547 82 C py - 425 -0.511099 42 C px 439 0.511099 43 C px - - Vector 377 Occ=0.000000D+00 E= 7.287450D-01 Symmetry=b3u - MO Center= -7.1D-09, -3.1D-10, 9.8D-13, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.577105 11 N s 764 -0.577105 74 N s - 233 0.570699 24 C px 247 0.570699 25 C px - 617 0.570699 60 C px 631 0.570699 61 C px - 44 -0.522289 7 C py 58 0.522289 8 C py - 808 0.522289 77 C py 822 -0.522289 78 C py - - Vector 378 Occ=0.000000D+00 E= 7.325509D-01 Symmetry=au - MO Center= -1.0D-10, 2.4D-12, 6.4D-13, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.460733 16 C pz 161 -0.460733 17 C pz - 707 -0.460733 68 C pz 721 0.460733 69 C pz - 207 -0.444842 22 C pz 221 0.444842 23 C pz - 647 0.444842 62 C pz 661 -0.444842 63 C pz - 13 0.392146 3 C pz 27 -0.392146 4 C pz - - Vector 379 Occ=0.000000D+00 E= 7.344856D-01 Symmetry=b2u - MO Center= -4.8D-11, 6.3D-13, -2.7D-12, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.898344 3 C s 24 -0.898344 4 C s - 838 0.898344 81 C s 852 -0.898344 82 C s - 12 0.568700 3 C py 26 0.568700 4 C py - 840 0.568700 81 C py 854 0.568700 82 C py - 339 0.441742 35 C px 353 -0.441742 36 C px - - Vector 380 Occ=0.000000D+00 E= 7.350798D-01 Symmetry=b2g - MO Center= -3.4D-13, -4.0D-13, -1.6D-11, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 281 0.545095 29 C pz 295 0.545095 30 C pz - 573 -0.545095 55 C pz 587 -0.545095 56 C pz - 73 0.511847 9 C pz 87 0.511847 10 C pz - 781 -0.511847 75 C pz 795 -0.511847 76 C pz - 235 -0.333305 24 C pz 249 -0.333305 25 C pz - - Vector 381 Occ=0.000000D+00 E= 7.355952D-01 Symmetry=b1u - MO Center= -6.8D-13, 1.4D-12, -2.0D-11, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 281 0.525020 29 C pz 295 0.525020 30 C pz - 573 0.525020 55 C pz 587 0.525020 56 C pz - 73 0.515705 9 C pz 87 0.515705 10 C pz - 781 0.515705 75 C pz 795 0.515705 76 C pz - 45 -0.366044 7 C pz 59 -0.366044 8 C pz - - Vector 382 Occ=0.000000D+00 E= 7.358086D-01 Symmetry=b3g - MO Center= -1.3D-13, -8.5D-14, 2.2D-12, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.468068 3 C pz 27 -0.468068 4 C pz - 841 0.468068 81 C pz 855 -0.468068 82 C pz - 207 -0.448980 22 C pz 221 0.448980 23 C pz - 647 -0.448980 62 C pz 661 0.448980 63 C pz - 341 -0.446521 35 C pz 355 0.446521 36 C pz - - Vector 383 Occ=0.000000D+00 E= 7.370782D-01 Symmetry=ag - MO Center= -1.2D-09, -1.6D-10, -4.7D-13, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 0.832788 28 N s 598 0.832788 57 N s - 306 -0.725933 31 C s 320 -0.725933 32 C s - 542 -0.725933 53 C s 556 -0.725933 54 C s - 308 -0.377965 31 C py 322 0.377965 32 C py - 544 -0.377965 53 C py 558 0.377965 54 C py - - Vector 384 Occ=0.000000D+00 E= 7.408808D-01 Symmetry=b1g - MO Center= 3.1D-10, 1.9D-10, -3.3D-13, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 -0.499383 42 C px 439 0.499383 43 C px - 232 0.463926 24 C s 246 -0.463926 25 C s - 616 -0.463926 60 C s 630 0.463926 61 C s - 279 0.431278 29 C px 293 -0.431278 30 C px - 571 0.431278 55 C px 585 -0.431278 56 C px - - Vector 385 Occ=0.000000D+00 E= 7.620246D-01 Symmetry=au - MO Center= -2.0D-10, 2.1D-12, 2.2D-13, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 397 0.657970 39 C pz 411 -0.657970 40 C pz - 457 -0.657970 45 C pz 471 0.657970 46 C pz - 235 0.375692 24 C pz 249 -0.375692 25 C pz - 393 -0.377484 39 C pz 407 0.377484 40 C pz - 453 0.377484 45 C pz 467 -0.377484 46 C pz - - Vector 386 Occ=0.000000D+00 E= 7.645132D-01 Symmetry=b2u - MO Center= 4.7D-10, 1.3D-11, -7.7D-14, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 426 -1.248579 42 C py 440 -1.248579 43 C py - 424 -1.157900 42 C s 438 1.157900 43 C s - 395 1.141926 39 C px 409 -1.141926 40 C px - 455 -1.141926 45 C px 469 1.141926 46 C px - 394 0.847367 39 C s 408 -0.847367 40 C s - - Vector 387 Occ=0.000000D+00 E= 7.681237D-01 Symmetry=b1g - MO Center= 1.6D-10, -1.8D-10, -1.3D-13, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 3.441412 39 C py 410 3.441412 40 C py - 456 -3.441412 45 C py 470 -3.441412 46 C py - 425 -2.818643 42 C px 439 2.818643 43 C px - 366 2.308168 37 N s 380 -2.308168 38 N s - 482 -2.308168 47 N s 496 2.308168 48 N s - - Vector 388 Occ=0.000000D+00 E= 7.691463D-01 Symmetry=b3u - MO Center= -1.6D-10, -6.2D-11, 4.3D-13, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 0.681184 28 N s 598 -0.681184 57 N s - 307 0.632865 31 C px 321 0.632865 32 C px - 543 0.632865 53 C px 557 0.632865 54 C px - 306 -0.543284 31 C s 320 -0.543284 32 C s - 542 0.543284 53 C s 556 0.543284 54 C s - - Vector 389 Occ=0.000000D+00 E= 7.731431D-01 Symmetry=b2g - MO Center= 1.4D-12, 1.7D-13, 8.5D-14, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.506601 16 C pz 161 0.506601 17 C pz - 707 -0.506601 68 C pz 721 -0.506601 69 C pz - 119 -0.371746 14 C pz 133 -0.371746 15 C pz - 735 0.371746 70 C pz 749 0.371746 71 C pz - 45 0.361800 7 C pz 59 0.361800 8 C pz - - Vector 390 Occ=0.000000D+00 E= 7.733343D-01 Symmetry=b2u - MO Center= -1.2D-10, 8.4D-10, 2.8D-11, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 1.514873 37 N s 380 -1.514873 38 N s - 482 1.514873 47 N s 496 -1.514873 48 N s - 339 -1.322449 35 C px 353 1.322449 36 C px - 511 1.322449 49 C px 525 -1.322449 50 C px - 395 1.312684 39 C px 409 -1.312684 40 C px - - Vector 391 Occ=0.000000D+00 E= 7.733365D-01 Symmetry=b1u - MO Center= -5.1D-14, 6.2D-12, -6.8D-13, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 427 0.497707 42 C pz 441 0.497707 43 C pz - 119 0.466678 14 C pz 133 0.466678 15 C pz - 735 0.466678 70 C pz 749 0.466678 71 C pz - 147 -0.399517 16 C pz 161 -0.399517 17 C pz - 707 -0.399517 68 C pz 721 -0.399517 69 C pz - - Vector 392 Occ=0.000000D+00 E= 7.751872D-01 Symmetry=ag - MO Center= -3.1D-12, 3.4D-10, -4.1D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -0.939348 11 N s 764 -0.939348 74 N s - 42 0.896831 7 C s 56 0.896831 8 C s - 806 0.896831 77 C s 820 0.896831 78 C s - 72 -0.645150 9 C py 86 0.645150 10 C py - 780 -0.645150 75 C py 794 0.645150 76 C py - - Vector 393 Occ=0.000000D+00 E= 7.752560D-01 Symmetry=b3u - MO Center= -5.8D-11, -4.3D-10, 1.1D-13, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -0.965795 11 N s 764 0.965795 74 N s - 42 0.912475 7 C s 56 0.912475 8 C s - 806 -0.912475 77 C s 820 -0.912475 78 C s - 72 -0.658540 9 C py 86 0.658540 10 C py - 780 0.658540 75 C py 794 -0.658540 76 C py - - Vector 394 Occ=0.000000D+00 E= 7.759624D-01 Symmetry=ag - MO Center= 1.2D-10, -1.1D-09, -1.2D-13, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 307 0.592203 31 C px 321 0.592203 32 C px - 543 -0.592203 53 C px 557 -0.592203 54 C px - 264 0.510399 28 N s 598 0.510399 57 N s - 338 -0.500342 35 C s 352 -0.500342 36 C s - 510 -0.500342 49 C s 524 -0.500342 50 C s - - Vector 395 Occ=0.000000D+00 E= 7.871907D-01 Symmetry=b1u - MO Center= -6.4D-13, 1.7D-10, -6.1D-13, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.432556 9 C pz 87 0.432556 10 C pz - 781 0.432556 75 C pz 795 0.432556 76 C pz - 207 0.428203 22 C pz 221 0.428203 23 C pz - 647 0.428203 62 C pz 661 0.428203 63 C pz - 147 -0.374249 16 C pz 161 -0.374249 17 C pz - - Vector 396 Occ=0.000000D+00 E= 7.956264D-01 Symmetry=b2g - MO Center= -4.2D-13, 4.9D-14, -9.6D-13, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.448239 9 C pz 87 0.448239 10 C pz - 781 -0.448239 75 C pz 795 -0.448239 76 C pz - 119 -0.389655 14 C pz 133 -0.389655 15 C pz - 735 0.389655 70 C pz 749 0.389655 71 C pz - 281 -0.333258 29 C pz 295 -0.333258 30 C pz - - Vector 397 Occ=0.000000D+00 E= 7.966868D-01 Symmetry=b3g - MO Center= 2.0D-13, 8.0D-13, -2.9D-11, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.431608 3 C pz 27 -0.431608 4 C pz - 841 0.431608 81 C pz 855 -0.431608 82 C pz - 281 -0.401882 29 C pz 295 0.401882 30 C pz - 573 -0.401882 55 C pz 587 0.401882 56 C pz - 341 0.394868 35 C pz 355 -0.394868 36 C pz - - Vector 398 Occ=0.000000D+00 E= 8.092782D-01 Symmetry=au - MO Center= 6.7D-11, -3.2D-13, 8.3D-13, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.417843 9 C pz 87 -0.417843 10 C pz - 781 -0.417843 75 C pz 795 0.417843 76 C pz - 397 0.365579 39 C pz 411 -0.365579 40 C pz - 457 -0.365579 45 C pz 471 0.365579 46 C pz - 281 0.343017 29 C pz 295 -0.343017 30 C pz - - Vector 399 Occ=0.000000D+00 E= 8.253825D-01 Symmetry=b3g - MO Center= -2.3D-13, 8.3D-14, 4.6D-12, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 309 0.550724 31 C pz 323 -0.550724 32 C pz - 545 0.550724 53 C pz 559 -0.550724 54 C pz - 45 0.544506 7 C pz 59 -0.544506 8 C pz - 809 0.544506 77 C pz 823 -0.544506 78 C pz - 341 -0.342260 35 C pz 355 0.342260 36 C pz - - Vector 400 Occ=0.000000D+00 E= 8.277187D-01 Symmetry=b2g - MO Center= 1.9D-13, -2.8D-13, -2.8D-13, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 235 0.756222 24 C pz 249 0.756222 25 C pz - 619 -0.756222 60 C pz 633 -0.756222 61 C pz - 101 -0.412050 11 N pz 767 0.412050 74 N pz - 179 -0.365999 20 N pz 193 -0.365999 21 N pz - 675 0.365999 64 N pz 689 0.365999 65 N pz - - Vector 401 Occ=0.000000D+00 E= 8.300056D-01 Symmetry=b1u - MO Center= 3.1D-13, 6.2D-12, 2.0D-12, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 235 0.764631 24 C pz 249 0.764631 25 C pz - 619 0.764631 60 C pz 633 0.764631 61 C pz - 101 -0.460052 11 N pz 767 -0.460052 74 N pz - 179 -0.444688 20 N pz 193 -0.444688 21 N pz - 675 -0.444688 64 N pz 689 -0.444688 65 N pz - - Vector 402 Occ=0.000000D+00 E= 8.304630D-01 Symmetry=au - MO Center= 1.2D-12, 5.6D-14, -6.7D-14, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.526236 7 C pz 59 0.526236 8 C pz - 809 0.526236 77 C pz 823 -0.526236 78 C pz - 119 0.510578 14 C pz 133 -0.510578 15 C pz - 735 -0.510578 70 C pz 749 0.510578 71 C pz - 13 0.481040 3 C pz 27 -0.481040 4 C pz - - Vector 403 Occ=0.000000D+00 E= 8.397997D-01 Symmetry=b1u - MO Center= 3.0D-13, 7.4D-12, 3.6D-12, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.683731 14 C pz 133 0.683731 15 C pz - 735 0.683731 70 C pz 749 0.683731 71 C pz - 179 -0.391417 20 N pz 193 -0.391417 21 N pz - 675 -0.391417 64 N pz 689 -0.391417 65 N pz - 267 -0.350477 28 N pz 601 -0.350477 57 N pz - - Vector 404 Occ=0.000000D+00 E= 8.503386D-01 Symmetry=b2g - MO Center= -2.4D-13, 1.3D-13, -7.4D-13, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.640174 14 C pz 133 0.640174 15 C pz - 735 -0.640174 70 C pz 749 -0.640174 71 C pz - 309 0.526092 31 C pz 323 0.526092 32 C pz - 545 -0.526092 53 C pz 559 -0.526092 54 C pz - 179 -0.486361 20 N pz 193 -0.486361 21 N pz - - Vector 405 Occ=0.000000D+00 E= 8.602791D-01 Symmetry=b2u - MO Center= 1.1D-11, 1.8D-11, -1.5D-14, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 2.050534 35 C px 353 -2.050534 36 C px - 511 -2.050534 49 C px 525 2.050534 50 C px - 307 1.564680 31 C px 321 -1.564680 32 C px - 543 -1.564680 53 C px 557 1.564680 54 C px - 426 -1.418702 42 C py 440 -1.418702 43 C py - - Vector 406 Occ=0.000000D+00 E= 8.619284D-01 Symmetry=b3g - MO Center= 1.6D-13, 1.1D-12, -2.5D-12, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.564536 14 C pz 133 -0.564536 15 C pz - 735 0.564536 70 C pz 749 -0.564536 71 C pz - 397 -0.556480 39 C pz 411 0.556480 40 C pz - 427 0.558501 42 C pz 441 -0.558501 43 C pz - 457 -0.556480 45 C pz 471 0.556480 46 C pz - - Vector 407 Occ=0.000000D+00 E= 8.633645D-01 Symmetry=b1g - MO Center= -4.8D-11, -9.6D-12, -7.1D-14, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 2.153698 39 C py 410 2.153698 40 C py - 456 -2.153698 45 C py 470 -2.153698 46 C py - 425 -1.479940 42 C px 439 1.479940 43 C px - 280 0.927302 29 C py 294 0.927302 30 C py - 572 -0.927302 55 C py 586 -0.927302 56 C py - - Vector 408 Occ=0.000000D+00 E= 8.692108D-01 Symmetry=au - MO Center= -1.7D-12, -1.1D-12, -6.0D-13, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.566423 7 C pz 59 -0.566423 8 C pz - 809 -0.566423 77 C pz 823 0.566423 78 C pz - 73 -0.551027 9 C pz 87 0.551027 10 C pz - 781 0.551027 75 C pz 795 -0.551027 76 C pz - 309 -0.548031 31 C pz 323 0.548031 32 C pz - - Vector 409 Occ=0.000000D+00 E= 8.695219D-01 Symmetry=b3g - MO Center= -2.7D-13, 5.2D-14, -3.1D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.611522 7 C pz 59 -0.611522 8 C pz - 809 0.611522 77 C pz 823 -0.611522 78 C pz - 309 -0.594600 31 C pz 323 0.594600 32 C pz - 545 -0.594600 53 C pz 559 0.594600 54 C pz - 73 -0.487690 9 C pz 87 0.487690 10 C pz - - Vector 410 Occ=0.000000D+00 E= 8.698933D-01 Symmetry=b3u - MO Center= 8.8D-12, -4.3D-12, 1.3D-13, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 232 -0.974923 24 C s 246 -0.974923 25 C s - 616 0.974923 60 C s 630 0.974923 61 C s - 116 0.895844 14 C s 130 0.895844 15 C s - 732 -0.895844 70 C s 746 -0.895844 71 C s - 234 -0.826859 24 C py 248 0.826859 25 C py - - Vector 411 Occ=0.000000D+00 E= 8.703063D-01 Symmetry=ag - MO Center= 6.8D-12, -5.6D-11, 8.6D-14, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 232 -0.985368 24 C s 246 -0.985368 25 C s - 616 -0.985368 60 C s 630 -0.985368 61 C s - 116 0.910220 14 C s 130 0.910220 15 C s - 732 0.910220 70 C s 746 0.910220 71 C s - 234 -0.838356 24 C py 248 0.838356 25 C py - - Vector 412 Occ=0.000000D+00 E= 8.753883D-01 Symmetry=b3u - MO Center= 2.8D-11, 7.4D-11, -6.5D-14, r^2= 9.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 117 -1.071063 14 C px 131 -1.071063 15 C px - 733 -1.071063 70 C px 747 -1.071063 71 C px - 98 -1.045374 11 N s 764 1.045374 74 N s - 44 0.989597 7 C py 58 -0.989597 8 C py - 808 -0.989597 77 C py 822 0.989597 78 C py - - Vector 413 Occ=0.000000D+00 E= 8.754823D-01 Symmetry=ag - MO Center= 4.0D-11, 6.5D-11, 8.8D-14, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 117 -1.077479 14 C px 131 -1.077479 15 C px - 733 1.077479 70 C px 747 1.077479 71 C px - 98 -1.025964 11 N s 764 -1.025964 74 N s - 44 0.985716 7 C py 58 -0.985716 8 C py - 808 0.985716 77 C py 822 -0.985716 78 C py - - Vector 414 Occ=0.000000D+00 E= 8.857199D-01 Symmetry=b1g - MO Center= 1.9D-10, 9.2D-11, 1.7D-13, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 2.003239 35 C px 353 -2.003239 36 C px - 511 2.003239 49 C px 525 -2.003239 50 C px - 279 -1.697950 29 C px 293 1.697950 30 C px - 571 -1.697950 55 C px 585 1.697950 56 C px - 307 1.504930 31 C px 321 -1.504930 32 C px - - Vector 415 Occ=0.000000D+00 E= 8.863019D-01 Symmetry=au - MO Center= -2.3D-12, 3.8D-13, 1.1D-13, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 235 0.617847 24 C pz 249 -0.617847 25 C pz - 619 -0.617847 60 C pz 633 0.617847 61 C pz - 341 0.614008 35 C pz 355 -0.614008 36 C pz - 513 -0.614008 49 C pz 527 0.614008 50 C pz - 119 -0.359729 14 C pz 133 0.359729 15 C pz - - Vector 416 Occ=0.000000D+00 E= 8.877637D-01 Symmetry=b2u - MO Center= 1.4D-11, 3.0D-11, 2.9D-14, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 1.421330 24 C px 247 -1.421330 25 C px - 617 -1.421330 60 C px 631 1.421330 61 C px - 306 -1.033634 31 C s 320 1.033634 32 C s - 542 -1.033634 53 C s 556 1.033634 54 C s - 339 -1.027848 35 C px 353 1.027848 36 C px - - Vector 417 Occ=0.000000D+00 E= 8.974669D-01 Symmetry=b3u - MO Center= 2.2D-13, 4.4D-12, -2.1D-13, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 0.724890 39 C s 408 0.724890 40 C s - 454 -0.724890 45 C s 468 -0.724890 46 C s - 205 0.589976 22 C px 219 0.589976 23 C px - 645 0.589976 62 C px 659 0.589976 63 C px - 116 0.577202 14 C s 130 0.577202 15 C s - - Vector 418 Occ=0.000000D+00 E= 8.975587D-01 Symmetry=ag - MO Center= -8.5D-11, -2.9D-11, -3.8D-14, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 280 -0.631915 29 C py 294 0.631915 30 C py - 572 -0.631915 55 C py 586 0.631915 56 C py - 205 0.610342 22 C px 219 0.610342 23 C px - 645 -0.610342 62 C px 659 -0.610342 63 C px - 339 -0.555418 35 C px 353 -0.555418 36 C px - - Vector 419 Occ=0.000000D+00 E= 9.063053D-01 Symmetry=ag - MO Center= -3.9D-11, -1.5D-11, 5.6D-14, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.177557 7 C py 58 -1.177557 8 C py - 808 1.177557 77 C py 822 -1.177557 78 C py - 11 -1.069662 3 C px 25 -1.069662 4 C px - 839 1.069662 81 C px 853 1.069662 82 C px - 70 1.031456 9 C s 84 1.031456 10 C s - - Vector 420 Occ=0.000000D+00 E= 9.066883D-01 Symmetry=b3u - MO Center= 4.5D-12, 7.8D-12, -4.5D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.175182 7 C py 58 -1.175182 8 C py - 808 -1.175182 77 C py 822 1.175182 78 C py - 11 -1.058968 3 C px 25 -1.058968 4 C px - 839 -1.058968 81 C px 853 -1.058968 82 C px - 70 1.023627 9 C s 84 1.023627 10 C s - - Vector 421 Occ=0.000000D+00 E= 9.087879D-01 Symmetry=b1g - MO Center= 1.5D-07, -4.4D-09, 3.9D-11, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 -1.840889 42 C px 439 1.840889 43 C px - 396 1.775588 39 C py 410 1.775588 40 C py - 456 -1.775588 45 C py 470 -1.775588 46 C py - 339 -1.166077 35 C px 353 1.166077 36 C px - 511 -1.166077 49 C px 525 1.166077 50 C px - - Vector 422 Occ=0.000000D+00 E= 9.107427D-01 Symmetry=b1u - MO Center= 1.5D-12, 5.1D-14, 3.3D-13, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 369 0.510014 37 N pz 383 0.510014 38 N pz - 485 0.510014 47 N pz 499 0.510014 48 N pz - 341 -0.403126 35 C pz 355 -0.403126 36 C pz - 513 -0.403126 49 C pz 527 -0.403126 50 C pz - 101 -0.399661 11 N pz 767 -0.399661 74 N pz - - Vector 423 Occ=0.000000D+00 E= 9.123423D-01 Symmetry=b2u - MO Center= -6.3D-08, 1.5D-11, 2.8D-14, r^2= 9.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 145 1.211731 16 C px 159 -1.211731 17 C px - 705 -1.211731 68 C px 719 1.211731 69 C px - 72 1.059813 9 C py 86 1.059813 10 C py - 205 1.058206 22 C px 219 -1.058206 23 C px - 645 -1.058206 62 C px 659 1.058206 63 C px - - Vector 424 Occ=0.000000D+00 E= 9.128006D-01 Symmetry=b2g - MO Center= 9.3D-10, -1.8D-10, 3.2D-12, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 369 0.722609 37 N pz 383 0.722609 38 N pz - 485 -0.722609 47 N pz 499 -0.722609 48 N pz - 365 -0.435380 37 N pz 379 -0.435380 38 N pz - 481 0.435380 47 N pz 495 0.435380 48 N pz - 341 -0.313510 35 C pz 355 -0.313510 36 C pz - - Vector 425 Occ=0.000000D+00 E= 9.143500D-01 Symmetry=b1g - MO Center= 6.5D-13, -3.0D-11, -4.4D-14, r^2= 9.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 145 1.215433 16 C px 159 -1.215433 17 C px - 705 1.215433 68 C px 719 -1.215433 69 C px - 72 1.057519 9 C py 86 1.057519 10 C py - 780 -1.057519 75 C py 794 -1.057519 76 C py - 205 0.897478 22 C px 219 -0.897478 23 C px - - Vector 426 Occ=0.000000D+00 E= 9.172023D-01 Symmetry=b3g - MO Center= -8.2D-15, 2.9D-14, -2.8D-13, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 179 0.674644 20 N pz 193 -0.674644 21 N pz - 675 0.674644 64 N pz 689 -0.674644 65 N pz - 235 -0.566830 24 C pz 249 0.566830 25 C pz - 619 -0.566830 60 C pz 633 0.566830 61 C pz - 397 0.498318 39 C pz 411 -0.498318 40 C pz - - Vector 427 Occ=0.000000D+00 E= 9.189896D-01 Symmetry=b2u - MO Center= -8.3D-08, 5.1D-12, -1.0D-13, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 426 3.208205 42 C py 440 3.208205 43 C py - 395 -2.342553 39 C px 409 2.342553 40 C px - 455 2.342553 45 C px 469 -2.342553 46 C px - 394 -2.156652 39 C s 408 2.156652 40 C s - 454 -2.156652 45 C s 468 2.156652 46 C s - - Vector 428 Occ=0.000000D+00 E= 9.208370D-01 Symmetry=au - MO Center= 1.0D-08, -1.1D-10, -9.0D-11, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 179 0.717751 20 N pz 193 -0.717751 21 N pz - 675 -0.717751 64 N pz 689 0.717751 65 N pz - 119 -0.518870 14 C pz 133 0.518870 15 C pz - 735 0.518870 70 C pz 749 -0.518870 71 C pz - 309 -0.443624 31 C pz 323 0.443624 32 C pz - - Vector 429 Occ=0.000000D+00 E= 9.215604D-01 Symmetry=b2u - MO Center= -3.8D-09, 1.2D-11, -7.6D-15, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 426 2.107758 42 C py 440 2.107758 43 C py - 395 -1.443420 39 C px 409 1.443420 40 C px - 455 1.443420 45 C px 469 -1.443420 46 C px - 394 -1.361452 39 C s 408 1.361452 40 C s - 454 -1.361452 45 C s 468 1.361452 46 C s - - Vector 430 Occ=0.000000D+00 E= 9.218550D-01 Symmetry=b3u - MO Center= 3.0D-12, 1.1D-09, -1.1D-11, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 145 1.378311 16 C px 159 1.378311 17 C px - 705 1.378311 68 C px 719 1.378311 69 C px - 205 1.258235 22 C px 219 1.258235 23 C px - 645 1.258235 62 C px 659 1.258235 63 C px - 204 -1.028572 22 C s 218 -1.028572 23 C s - - Vector 431 Occ=0.000000D+00 E= 9.222307D-01 Symmetry=ag - MO Center= 7.3D-12, -3.2D-11, 2.5D-14, r^2= 9.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 145 1.371177 16 C px 159 1.371177 17 C px - 705 -1.371177 68 C px 719 -1.371177 69 C px - 205 1.234656 22 C px 219 1.234656 23 C px - 645 -1.234656 62 C px 659 -1.234656 63 C px - 204 -1.065851 22 C s 218 -1.065851 23 C s - - Vector 432 Occ=0.000000D+00 E= 9.241224D-01 Symmetry=b1g - MO Center= 4.4D-11, -1.7D-11, 5.7D-11, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 1.485726 16 C s 158 -1.485726 17 C s - 704 -1.485726 68 C s 718 1.485726 69 C s - 71 -1.260748 9 C px 85 1.260748 10 C px - 779 -1.260748 75 C px 793 1.260748 76 C px - 42 1.086197 7 C s 56 -1.086197 8 C s - - Vector 433 Occ=0.000000D+00 E= 9.317868D-01 Symmetry=b3g - MO Center= -1.0D-08, 1.1D-13, 5.2D-13, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 397 1.214536 39 C pz 411 -1.214536 40 C pz - 457 1.214536 45 C pz 471 -1.214536 46 C pz - 427 -0.952910 42 C pz 441 0.952910 43 C pz - 341 -0.487074 35 C pz 355 0.487074 36 C pz - 513 -0.487074 49 C pz 527 0.487074 50 C pz - - Vector 434 Occ=0.000000D+00 E= 9.374068D-01 Symmetry=b2u - MO Center= 2.1D-09, -4.9D-11, -2.0D-14, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 1.516505 31 C s 320 -1.516505 32 C s - 542 1.516505 53 C s 556 -1.516505 54 C s - 339 1.287050 35 C px 353 -1.287050 36 C px - 511 -1.287050 49 C px 525 1.287050 50 C px - 10 -1.200652 3 C s 24 1.200652 4 C s - - Vector 435 Occ=0.000000D+00 E= 9.387153D-01 Symmetry=ag - MO Center= -8.9D-11, 2.6D-11, -4.5D-14, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 426 2.763158 42 C py 440 -2.763158 43 C py - 418 1.965301 41 H s 448 1.965301 44 H s - 395 -1.129511 39 C px 409 -1.129511 40 C px - 455 1.129511 45 C px 469 1.129511 46 C px - 422 -0.676849 42 C py 436 0.676849 43 C py - - Vector 436 Occ=0.000000D+00 E= 9.389382D-01 Symmetry=b1g - MO Center= -4.0D-11, -1.0D-11, 4.5D-12, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.873116 3 C s 24 -1.873116 4 C s - 838 -1.873116 81 C s 852 1.873116 82 C s - 12 1.680696 3 C py 26 1.680696 4 C py - 840 -1.680696 81 C py 854 -1.680696 82 C py - 11 1.382572 3 C px 25 -1.382572 4 C px - - Vector 437 Occ=0.000000D+00 E= 9.392736D-01 Symmetry=b2u - MO Center= 1.6D-09, -3.7D-11, -7.5D-13, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.413074 3 C s 24 -1.413074 4 C s - 838 1.413074 81 C s 852 -1.413074 82 C s - 11 1.347455 3 C px 25 -1.347455 4 C px - 839 -1.347455 81 C px 853 1.347455 82 C px - 12 1.267298 3 C py 26 1.267298 4 C py - - Vector 438 Occ=0.000000D+00 E= 9.411712D-01 Symmetry=b3u - MO Center= 2.9D-11, 3.8D-10, 5.2D-14, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 -1.576612 16 C s 158 -1.576612 17 C s - 704 1.576612 68 C s 718 1.576612 69 C s - 71 1.471828 9 C px 85 1.471828 10 C px - 779 1.471828 75 C px 793 1.471828 76 C px - 118 -1.376231 14 C py 132 1.376231 15 C py - - Vector 439 Occ=0.000000D+00 E= 9.414340D-01 Symmetry=ag - MO Center= -1.5D-11, 4.4D-12, -3.5D-14, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 -1.512680 16 C s 158 -1.512680 17 C s - 704 -1.512680 68 C s 718 -1.512680 69 C s - 71 1.421433 9 C px 85 1.421433 10 C px - 779 -1.421433 75 C px 793 -1.421433 76 C px - 146 -1.356053 16 C py 160 1.356053 17 C py - - Vector 440 Occ=0.000000D+00 E= 9.530798D-01 Symmetry=b2g - MO Center= 5.3D-14, 4.0D-13, 1.8D-13, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 267 0.837219 28 N pz 601 -0.837219 57 N pz - 101 -0.718655 11 N pz 767 0.718655 74 N pz - 309 -0.565168 31 C pz 323 -0.565168 32 C pz - 545 0.565168 53 C pz 559 0.565168 54 C pz - 263 -0.443455 28 N pz 597 0.443455 57 N pz - - Vector 441 Occ=0.000000D+00 E= 9.553854D-01 Symmetry=b2u - MO Center= 4.5D-10, 1.2D-11, 6.2D-13, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 -1.540534 9 C s 84 1.540534 10 C s - 778 -1.540534 75 C s 792 1.540534 76 C s - 11 1.424380 3 C px 25 -1.424380 4 C px - 839 -1.424380 81 C px 853 1.424380 82 C px - 278 1.396814 29 C s 292 -1.396814 30 C s - - Vector 442 Occ=0.000000D+00 E= 9.556685D-01 Symmetry=b3u - MO Center= -7.5D-11, 2.3D-09, 9.5D-12, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 -1.613922 39 C s 408 -1.613922 40 C s - 454 1.613922 45 C s 468 1.613922 46 C s - 279 1.541661 29 C px 293 1.541661 30 C px - 571 1.541661 55 C px 585 1.541661 56 C px - 425 -1.161335 42 C px 439 -1.161335 43 C px - - Vector 443 Occ=0.000000D+00 E= 9.564148D-01 Symmetry=b1g - MO Center= 1.1D-11, -1.1D-11, -6.8D-12, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 -1.366960 9 C s 84 1.366960 10 C s - 206 -1.360993 22 C py 220 -1.360993 23 C py - 646 1.360993 62 C py 660 1.360993 63 C py - 778 1.366960 75 C s 792 -1.366960 76 C s - 278 1.349021 29 C s 292 -1.349021 30 C s - - Vector 444 Occ=0.000000D+00 E= 9.594388D-01 Symmetry=b1g - MO Center= -2.8D-11, 9.2D-12, 3.9D-11, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 1.891663 39 C py 410 1.891663 40 C py - 456 -1.891663 45 C py 470 -1.891663 46 C py - 11 1.302413 3 C px 25 -1.302413 4 C px - 839 1.302413 81 C px 853 -1.302413 82 C px - 306 1.119544 31 C s 320 -1.119544 32 C s - - Vector 445 Occ=0.000000D+00 E= 9.620970D-01 Symmetry=b2u - MO Center= -2.5D-09, 3.3D-11, -7.2D-13, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 232 1.528696 24 C s 246 -1.528696 25 C s - 616 1.528696 60 C s 630 -1.528696 61 C s - 279 1.277638 29 C px 293 -1.277638 30 C px - 571 -1.277638 55 C px 585 1.277638 56 C px - 11 1.142477 3 C px 25 -1.142477 4 C px - - Vector 446 Occ=0.000000D+00 E= 9.636077D-01 Symmetry=ag - MO Center= -4.7D-12, 4.0D-11, 3.5D-13, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 279 1.509208 29 C px 293 1.509208 30 C px - 571 -1.509208 55 C px 585 -1.509208 56 C px - 264 -1.217061 28 N s 598 -1.217061 57 N s - 330 -0.963924 33 H s 332 -0.963924 34 H s - 534 -0.963924 51 H s 536 -0.963924 52 H s - - Vector 447 Occ=0.000000D+00 E= 9.639457D-01 Symmetry=b1u - MO Center= -9.8D-11, 3.8D-13, 4.0D-13, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 101 0.745217 11 N pz 767 0.745217 74 N pz - 267 -0.675170 28 N pz 601 -0.675170 57 N pz - 309 0.613105 31 C pz 323 0.613105 32 C pz - 545 0.613105 53 C pz 559 0.613105 54 C pz - 97 -0.428033 11 N pz 763 -0.428033 74 N pz - - Vector 448 Occ=0.000000D+00 E= 9.718086D-01 Symmetry=b1u - MO Center= -8.3D-10, 4.0D-14, 6.0D-13, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 267 0.740290 28 N pz 601 0.740290 57 N pz - 101 0.544752 11 N pz 767 0.544752 74 N pz - 309 -0.461949 31 C pz 323 -0.461949 32 C pz - 545 -0.461949 53 C pz 559 -0.461949 54 C pz - 179 -0.445267 20 N pz 193 -0.445267 21 N pz - - Vector 449 Occ=0.000000D+00 E= 9.737754D-01 Symmetry=b2g - MO Center= -8.7D-14, 1.8D-10, -5.0D-13, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 101 0.656432 11 N pz 767 -0.656432 74 N pz - 267 0.562101 28 N pz 601 -0.562101 57 N pz - 179 -0.472209 20 N pz 193 -0.472209 21 N pz - 675 0.472209 64 N pz 689 0.472209 65 N pz - 97 -0.400739 11 N pz 763 0.400739 74 N pz - - Vector 450 Occ=0.000000D+00 E= 9.872413D-01 Symmetry=b3u - MO Center= -2.2D-11, 1.2D-09, -8.8D-14, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 0.922335 28 N s 598 -0.922335 57 N s - 206 0.902539 22 C py 220 -0.902539 23 C py - 646 -0.902539 62 C py 660 0.902539 63 C py - 234 0.886164 24 C py 248 -0.886164 25 C py - 308 -0.883009 31 C py 322 0.883009 32 C py - - Vector 451 Occ=0.000000D+00 E= 9.884546D-01 Symmetry=ag - MO Center= -8.5D-11, 9.3D-12, -8.4D-14, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 234 0.940803 24 C py 248 -0.940803 25 C py - 618 0.940803 60 C py 632 -0.940803 61 C py - 278 -0.849044 29 C s 292 -0.849044 30 C s - 570 -0.849044 55 C s 584 -0.849044 56 C s - 206 0.833569 22 C py 220 -0.833569 23 C py - - Vector 452 Occ=0.000000D+00 E= 9.898332D-01 Symmetry=b1g - MO Center= -7.0D-11, 2.7D-12, -3.2D-12, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 3.029343 39 C py 410 3.029343 40 C py - 456 -3.029343 45 C py 470 -3.029343 46 C py - 425 -2.072290 42 C px 439 2.072290 43 C px - 367 1.951891 37 N px 381 -1.951891 38 N px - 483 1.951891 47 N px 497 -1.951891 48 N px - - Vector 453 Occ=0.000000D+00 E= 9.951352D-01 Symmetry=b3g - MO Center= -7.9D-11, -3.9D-13, -4.1D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 369 -0.968973 37 N pz 383 0.968973 38 N pz - 485 -0.968973 47 N pz 499 0.968973 48 N pz - 341 0.925697 35 C pz 355 -0.925697 36 C pz - 513 0.925697 49 C pz 527 -0.925697 50 C pz - 397 0.829083 39 C pz 411 -0.829083 40 C pz - - Vector 454 Occ=0.000000D+00 E= 9.954955D-01 Symmetry=b3u - MO Center= 1.3D-12, -3.6D-10, -3.6D-13, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 1.887768 39 C s 408 1.887768 40 C s - 454 -1.887768 45 C s 468 -1.887768 46 C s - 425 1.382125 42 C px 439 1.382125 43 C px - 338 -0.946719 35 C s 352 -0.946719 36 C s - 510 0.946719 49 C s 524 0.946719 50 C s - - Vector 455 Occ=0.000000D+00 E= 9.956822D-01 Symmetry=b2u - MO Center= -4.4D-10, 1.4D-12, -4.2D-13, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.337325 3 C px 25 -1.337325 4 C px - 839 -1.337325 81 C px 853 1.337325 82 C px - 42 -1.293441 7 C s 56 1.293441 8 C s - 806 -1.293441 77 C s 820 1.293441 78 C s - 12 -1.168967 3 C py 26 -1.168967 4 C py - - Vector 456 Occ=0.000000D+00 E= 1.001965D+00 Symmetry=b1g - MO Center= 4.0D-11, -1.1D-11, -2.3D-13, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.659323 7 C s 56 -1.659323 8 C s - 806 -1.659323 77 C s 820 1.659323 78 C s - 11 -1.445279 3 C px 25 1.445279 4 C px - 839 -1.445279 81 C px 853 1.445279 82 C px - 12 1.274250 3 C py 26 1.274250 4 C py - - Vector 457 Occ=0.000000D+00 E= 1.004007D+00 Symmetry=ag - MO Center= 2.1D-11, 1.3D-11, -6.5D-14, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 146 1.292468 16 C py 160 -1.292468 17 C py - 706 1.292468 68 C py 720 -1.292468 69 C py - 234 -1.184036 24 C py 248 1.184036 25 C py - 618 -1.184036 60 C py 632 1.184036 61 C py - 206 -1.138816 22 C py 220 1.138816 23 C py - - Vector 458 Occ=0.000000D+00 E= 1.008961D+00 Symmetry=b2u - MO Center= -2.2D-10, 3.4D-11, 3.8D-14, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.622560 42 C s 438 -1.622560 43 C s - 42 1.181414 7 C s 56 -1.181414 8 C s - 806 1.181414 77 C s 820 -1.181414 78 C s - 395 -1.155067 39 C px 409 1.155067 40 C px - 455 1.155067 45 C px 469 -1.155067 46 C px - - Vector 459 Occ=0.000000D+00 E= 1.012139D+00 Symmetry=b3u - MO Center= 1.8D-11, -1.8D-12, 8.1D-14, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 1.471356 39 C s 408 1.471356 40 C s - 454 -1.471356 45 C s 468 -1.471356 46 C s - 205 1.243817 22 C px 219 1.243817 23 C px - 645 1.243817 62 C px 659 1.243817 63 C px - 234 1.148790 24 C py 248 -1.148790 25 C py - - Vector 460 Occ=0.000000D+00 E= 1.021954D+00 Symmetry=ag - MO Center= 2.3D-11, 2.7D-11, 1.9D-13, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 1.183468 35 C s 352 1.183468 36 C s - 510 1.183468 49 C s 524 1.183468 50 C s - 145 -0.941167 16 C px 159 -0.941167 17 C px - 705 0.941167 68 C px 719 0.941167 69 C px - 205 -0.796724 22 C px 219 -0.796724 23 C px - - Vector 461 Occ=0.000000D+00 E= 1.031806D+00 Symmetry=b1g - MO Center= -5.9D-11, -6.0D-12, -2.7D-11, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.742817 9 C py 86 0.742817 10 C py - 780 -0.742817 75 C py 794 -0.742817 76 C py - 204 0.713603 22 C s 218 -0.713603 23 C s - 308 0.713702 31 C py 322 0.713702 32 C py - 544 -0.713702 53 C py 558 -0.713702 54 C py - - Vector 462 Occ=0.000000D+00 E= 1.033375D+00 Symmetry=b3u - MO Center= -2.1D-09, -1.4D-09, 3.2D-12, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 2.385103 39 C s 408 2.385103 40 C s - 454 -2.385103 45 C s 468 -2.385103 46 C s - 425 2.270118 42 C px 439 2.270118 43 C px - 396 -1.488543 39 C py 410 1.488543 40 C py - 456 1.488543 45 C py 470 -1.488543 46 C py - - Vector 463 Occ=0.000000D+00 E= 1.036270D+00 Symmetry=au - MO Center= 2.5D-12, 1.0D-10, -1.5D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 369 -0.980580 37 N pz 383 0.980580 38 N pz - 485 0.980580 47 N pz 499 -0.980580 48 N pz - 341 0.892073 35 C pz 355 -0.892073 36 C pz - 513 -0.892073 49 C pz 527 0.892073 50 C pz - 397 0.837384 39 C pz 411 -0.837384 40 C pz - - Vector 464 Occ=0.000000D+00 E= 1.036937D+00 Symmetry=b2u - MO Center= 6.5D-11, 9.5D-13, 2.0D-14, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.392099 42 C s 438 -1.392099 43 C s - 395 -0.987703 39 C px 409 0.987703 40 C px - 455 0.987703 45 C px 469 -0.987703 46 C px - 204 0.931161 22 C s 218 -0.931161 23 C s - 644 0.931161 62 C s 658 -0.931161 63 C s - - Vector 465 Occ=0.000000D+00 E= 1.038856D+00 Symmetry=b3u - MO Center= -3.0D-12, 4.8D-11, -1.9D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.828562 3 C s 24 0.828562 4 C s - 838 -0.828562 81 C s 852 -0.828562 82 C s - 117 0.783017 14 C px 131 0.783017 15 C px - 733 0.783017 70 C px 747 0.783017 71 C px - 71 0.747025 9 C px 85 0.747025 10 C px - - Vector 466 Occ=0.000000D+00 E= 1.039239D+00 Symmetry=ag - MO Center= -2.1D-09, -1.9D-11, 3.7D-13, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 -0.823488 22 C s 218 -0.823488 23 C s - 644 -0.823488 62 C s 658 -0.823488 63 C s - 10 0.788465 3 C s 24 0.788465 4 C s - 838 0.788465 81 C s 852 0.788465 82 C s - 71 0.710049 9 C px 85 0.710049 10 C px - - Vector 467 Occ=0.000000D+00 E= 1.041122D+00 Symmetry=b2u - MO Center= 7.2D-11, 1.1D-11, 9.8D-14, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 1.669435 14 C py 132 1.669435 15 C py - 734 1.669435 70 C py 748 1.669435 71 C py - 177 1.343072 20 N px 191 -1.343072 21 N px - 673 -1.343072 64 N px 687 1.343072 65 N px - 234 -1.322369 24 C py 248 -1.322369 25 C py - - Vector 468 Occ=0.000000D+00 E= 1.041607D+00 Symmetry=b1g - MO Center= 6.1D-11, 7.2D-10, 1.3D-12, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 1.670739 14 C py 132 1.670739 15 C py - 734 -1.670739 70 C py 748 -1.670739 71 C py - 177 1.357138 20 N px 191 -1.357138 21 N px - 234 -1.352045 24 C py 248 -1.352045 25 C py - 618 1.352045 60 C py 632 1.352045 61 C py - - Vector 469 Occ=0.000000D+00 E= 1.055147D+00 Symmetry=ag - MO Center= 5.9D-09, 9.3D-12, 1.4D-13, r^2= 9.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.193121 3 C s 24 1.193121 4 C s - 838 1.193121 81 C s 852 1.193121 82 C s - 144 1.087702 16 C s 158 1.087702 17 C s - 704 1.087702 68 C s 718 1.087702 69 C s - 232 -0.885716 24 C s 246 -0.885716 25 C s - - Vector 470 Occ=0.000000D+00 E= 1.056343D+00 Symmetry=b3u - MO Center= 7.5D-12, -1.7D-11, -6.1D-13, r^2= 9.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.149971 3 C s 24 1.149971 4 C s - 838 -1.149971 81 C s 852 -1.149971 82 C s - 144 1.126512 16 C s 158 1.126512 17 C s - 704 -1.126512 68 C s 718 -1.126512 69 C s - 232 -1.060060 24 C s 246 -1.060060 25 C s - - Vector 471 Occ=0.000000D+00 E= 1.069744D+00 Symmetry=b1g - MO Center= 1.3D-11, 4.7D-10, 1.2D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 -1.242459 42 C px 439 1.242459 43 C px - 43 1.215671 7 C px 57 -1.215671 8 C px - 807 1.215671 77 C px 821 -1.215671 78 C px - 100 1.184444 11 N py 766 -1.184444 74 N py - 396 1.129462 39 C py 410 1.129462 40 C py - - Vector 472 Occ=0.000000D+00 E= 1.072000D+00 Symmetry=b2u - MO Center= -2.2D-10, 1.1D-11, -1.7D-13, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.600189 7 C py 58 1.600189 8 C py - 808 1.600189 77 C py 822 1.600189 78 C py - 43 1.428994 7 C px 57 -1.428994 8 C px - 807 -1.428994 77 C px 821 1.428994 78 C px - 100 1.366788 11 N py 766 1.366788 74 N py - - Vector 473 Occ=0.000000D+00 E= 1.078429D+00 Symmetry=ag - MO Center= -1.9D-09, -5.1D-12, 9.9D-14, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 0.999532 14 C s 130 0.999532 15 C s - 732 0.999532 70 C s 746 0.999532 71 C s - 367 0.967597 37 N px 381 0.967597 38 N px - 483 -0.967597 47 N px 497 -0.967597 48 N px - 232 -0.957843 24 C s 246 -0.957843 25 C s - - Vector 474 Occ=0.000000D+00 E= 1.078576D+00 Symmetry=b1g - MO Center= 2.4D-11, 3.1D-10, -2.2D-12, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.520316 7 C py 58 1.520316 8 C py - 808 -1.520316 77 C py 822 -1.520316 78 C py - 116 1.443470 14 C s 130 -1.443470 15 C s - 732 -1.443470 70 C s 746 1.443470 71 C s - 144 -1.412735 16 C s 158 1.412735 17 C s - - Vector 475 Occ=0.000000D+00 E= 1.085421D+00 Symmetry=b2u - MO Center= -1.0D-11, 1.0D-11, 4.5D-13, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 2.196984 42 C s 438 -2.196984 43 C s - 395 -1.782404 39 C px 409 1.782404 40 C px - 455 1.782404 45 C px 469 -1.782404 46 C px - 42 -1.261411 7 C s 56 1.261411 8 C s - 806 -1.261411 77 C s 820 1.261411 78 C s - - Vector 476 Occ=0.000000D+00 E= 1.085706D+00 Symmetry=b3u - MO Center= -1.8D-11, -1.7D-10, -2.8D-13, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 1.327866 42 C px 439 1.327866 43 C px - 234 -1.116670 24 C py 248 1.116670 25 C py - 618 1.116670 60 C py 632 -1.116670 61 C py - 338 1.018725 35 C s 352 1.018725 36 C s - 510 -1.018725 49 C s 524 -1.018725 50 C s - - Vector 477 Occ=0.000000D+00 E= 1.096973D+00 Symmetry=b2u - MO Center= -2.0D-10, 3.0D-12, 6.2D-13, r^2= 9.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.487627 7 C s 56 -1.487627 8 C s - 806 1.487627 77 C s 820 -1.487627 78 C s - 72 -1.284842 9 C py 86 -1.284842 10 C py - 780 -1.284842 75 C py 794 -1.284842 76 C py - 100 1.218637 11 N py 766 1.218637 74 N py - - Vector 478 Occ=0.000000D+00 E= 1.097109D+00 Symmetry=b1g - MO Center= -2.2D-14, -1.6D-11, -5.4D-12, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.601364 7 C s 56 -1.601364 8 C s - 806 -1.601364 77 C s 820 1.601364 78 C s - 72 -1.378889 9 C py 86 -1.378889 10 C py - 780 1.378889 75 C py 794 1.378889 76 C py - 100 1.196449 11 N py 766 -1.196449 74 N py - - Vector 479 Occ=0.000000D+00 E= 1.102439D+00 Symmetry=b3u - MO Center= 1.4D-11, 5.7D-12, 4.4D-13, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 1.428833 14 C s 130 1.428833 15 C s - 732 -1.428833 70 C s 746 -1.428833 71 C s - 280 -0.971201 29 C py 294 0.971201 30 C py - 572 0.971201 55 C py 586 -0.971201 56 C py - 308 -0.935754 31 C py 322 0.935754 32 C py - - Vector 480 Occ=0.000000D+00 E= 1.110814D+00 Symmetry=ag - MO Center= -5.7D-10, 1.2D-11, -3.4D-14, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 1.189875 14 C s 130 1.189875 15 C s - 732 1.189875 70 C s 746 1.189875 71 C s - 339 -1.006688 35 C px 353 -1.006688 36 C px - 511 1.006688 49 C px 525 1.006688 50 C px - 367 -0.919639 37 N px 381 -0.919639 38 N px - - Vector 481 Occ=0.000000D+00 E= 1.115690D+00 Symmetry=ag - MO Center= -3.1D-12, 2.4D-12, -9.9D-15, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.222983 3 C s 24 1.222983 4 C s - 838 1.222983 81 C s 852 1.222983 82 C s - 117 -1.007060 14 C px 131 -1.007060 15 C px - 733 1.007060 70 C px 747 1.007060 71 C px - 278 0.997391 29 C s 292 0.997391 30 C s - - Vector 482 Occ=0.000000D+00 E= 1.125560D+00 Symmetry=b3u - MO Center= -6.9D-12, -2.6D-11, 4.7D-13, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.563047 29 C s 292 1.563047 30 C s - 570 -1.563047 55 C s 584 -1.563047 56 C s - 10 1.339487 3 C s 24 1.339487 4 C s - 838 -1.339487 81 C s 852 -1.339487 82 C s - 117 -1.173356 14 C px 131 -1.173356 15 C px - - Vector 483 Occ=0.000000D+00 E= 1.139372D+00 Symmetry=b2u - MO Center= 4.4D-11, 2.9D-12, -2.1D-13, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 1.593426 31 C s 320 -1.593426 32 C s - 542 1.593426 53 C s 556 -1.593426 54 C s - 424 1.468767 42 C s 438 -1.468767 43 C s - 280 -1.232251 29 C py 294 -1.232251 30 C py - 572 -1.232251 55 C py 586 -1.232251 56 C py - - Vector 484 Occ=0.000000D+00 E= 1.139395D+00 Symmetry=b1g - MO Center= 6.6D-11, 2.3D-11, 1.5D-12, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 340 1.428835 35 C py 354 1.428835 36 C py - 512 -1.428835 49 C py 526 -1.428835 50 C py - 306 1.246085 31 C s 320 -1.246085 32 C s - 542 -1.246085 53 C s 556 1.246085 54 C s - 425 1.126398 42 C px 439 -1.126398 43 C px - - Vector 485 Occ=0.000000D+00 E= 1.147761D+00 Symmetry=ag - MO Center= 7.1D-10, 1.8D-12, -1.4D-13, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 1.337291 22 C s 218 1.337291 23 C s - 644 1.337291 62 C s 658 1.337291 63 C s - 264 0.999350 28 N s 598 0.999350 57 N s - 233 0.954047 24 C px 247 0.954047 25 C px - 340 0.956117 35 C py 354 -0.956117 36 C py - - Vector 486 Occ=0.000000D+00 E= 1.158974D+00 Symmetry=b2u - MO Center= -6.6D-12, 1.1D-11, -1.5D-13, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 395 1.215704 39 C px 409 -1.215704 40 C px - 455 -1.215704 45 C px 469 1.215704 46 C px - 396 1.171324 39 C py 410 1.171324 40 C py - 456 1.171324 45 C py 470 1.171324 46 C py - 306 0.906990 31 C s 320 -0.906990 32 C s - - Vector 487 Occ=0.000000D+00 E= 1.188630D+00 Symmetry=b3u - MO Center= -8.8D-12, 5.2D-12, -7.3D-13, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 1.720916 42 C px 439 1.720916 43 C px - 394 1.481408 39 C s 408 1.481408 40 C s - 454 -1.481408 45 C s 468 -1.481408 46 C s - 396 -1.079181 39 C py 410 1.079181 40 C py - 456 1.079181 45 C py 470 -1.079181 46 C py - - Vector 488 Occ=0.000000D+00 E= 1.189809D+00 Symmetry=ag - MO Center= 3.3D-10, -1.5D-11, 2.1D-13, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 1.634036 24 C px 247 1.634036 25 C px - 617 -1.634036 60 C px 631 -1.634036 61 C px - 424 1.542910 42 C s 438 1.542910 43 C s - 306 -1.390566 31 C s 320 -1.390566 32 C s - 542 -1.390566 53 C s 556 -1.390566 54 C s - - Vector 489 Occ=0.000000D+00 E= 1.190784D+00 Symmetry=b3u - MO Center= 7.4D-12, -1.5D-11, -1.5D-12, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 1.242739 24 C px 247 1.242739 25 C px - 617 1.242739 60 C px 631 1.242739 61 C px - 306 -0.962976 31 C s 320 -0.962976 32 C s - 542 0.962976 53 C s 556 0.962976 54 C s - 338 0.759449 35 C s 352 0.759449 36 C s - - Vector 490 Occ=0.000000D+00 E= 1.190888D+00 Symmetry=b1g - MO Center= 3.3D-11, -8.3D-12, -5.0D-12, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 -1.352225 39 C py 410 -1.352225 40 C py - 456 1.352225 45 C py 470 1.352225 46 C py - 425 1.325335 42 C px 439 -1.325335 43 C px - 306 1.313229 31 C s 320 -1.313229 32 C s - 542 -1.313229 53 C s 556 1.313229 54 C s - - Vector 491 Occ=0.000000D+00 E= 1.206541D+00 Symmetry=b2u - MO Center= 1.5D-11, -2.0D-12, 2.0D-14, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.479748 7 C py 58 1.479748 8 C py - 808 1.479748 77 C py 822 1.479748 78 C py - 340 1.335235 35 C py 354 1.335235 36 C py - 512 1.335235 49 C py 526 1.335235 50 C py - 100 1.034980 11 N py 766 1.034980 74 N py - - Vector 492 Occ=0.000000D+00 E= 1.206902D+00 Symmetry=ag - MO Center= -2.3D-11, 8.5D-12, -2.0D-13, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.634318 42 C s 438 1.634318 43 C s - 232 1.411542 24 C s 246 1.411542 25 C s - 616 1.411542 60 C s 630 1.411542 61 C s - 116 1.329649 14 C s 130 1.329649 15 C s - 732 1.329649 70 C s 746 1.329649 71 C s - - Vector 493 Occ=0.000000D+00 E= 1.212582D+00 Symmetry=b1g - MO Center= 2.1D-11, -7.1D-13, 1.6D-12, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 280 1.639291 29 C py 294 1.639291 30 C py - 572 -1.639291 55 C py 586 -1.639291 56 C py - 308 1.477868 31 C py 322 1.477868 32 C py - 544 -1.477868 53 C py 558 -1.477868 54 C py - 44 1.373392 7 C py 58 1.373392 8 C py - - Vector 494 Occ=0.000000D+00 E= 1.214755D+00 Symmetry=b2u - MO Center= 2.8D-09, -1.1D-09, 2.2D-12, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 280 1.187764 29 C py 294 1.187764 30 C py - 572 1.187764 55 C py 586 1.187764 56 C py - 72 1.110184 9 C py 86 1.110184 10 C py - 780 1.110184 75 C py 794 1.110184 76 C py - 395 1.080867 39 C px 409 -1.080867 40 C px - - Vector 495 Occ=0.000000D+00 E= 1.216711D+00 Symmetry=ag - MO Center= -1.2D-11, -1.4D-09, -2.3D-13, r^2= 9.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.468440 7 C s 56 1.468440 8 C s - 806 1.468440 77 C s 820 1.468440 78 C s - 117 1.387050 14 C px 131 1.387050 15 C px - 733 -1.387050 70 C px 747 -1.387050 71 C px - 72 -1.050906 9 C py 86 1.050906 10 C py - - Vector 496 Occ=0.000000D+00 E= 1.220301D+00 Symmetry=b3u - MO Center= 7.0D-12, -7.4D-11, -1.2D-13, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 1.984534 14 C s 130 1.984534 15 C s - 732 -1.984534 70 C s 746 -1.984534 71 C s - 306 -1.719030 31 C s 320 -1.719030 32 C s - 542 1.719030 53 C s 556 1.719030 54 C s - 280 1.503527 29 C py 294 -1.503527 30 C py - - Vector 497 Occ=0.000000D+00 E= 1.226045D+00 Symmetry=b3u - MO Center= 1.9D-11, 1.0D-11, -5.1D-15, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 2.058304 7 C s 56 2.058304 8 C s - 806 -2.058304 77 C s 820 -2.058304 78 C s - 117 1.618417 14 C px 131 1.618417 15 C px - 733 1.618417 70 C px 747 1.618417 71 C px - 71 1.371745 9 C px 85 1.371745 10 C px - - Vector 498 Occ=0.000000D+00 E= 1.232729D+00 Symmetry=ag - MO Center= -9.6D-12, 2.0D-09, -5.0D-14, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.948645 7 C s 56 1.948645 8 C s - 806 1.948645 77 C s 820 1.948645 78 C s - 116 -1.897161 14 C s 130 -1.897161 15 C s - 732 -1.897161 70 C s 746 -1.897161 71 C s - 71 1.646276 9 C px 85 1.646276 10 C px - - Vector 499 Occ=0.000000D+00 E= 1.239781D+00 Symmetry=b1g - MO Center= -1.3D-09, -1.0D-11, -6.5D-12, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 2.027601 35 C px 353 -2.027601 36 C px - 511 2.027601 49 C px 525 -2.027601 50 C px - 307 1.713940 31 C px 321 -1.713940 32 C px - 543 1.713940 53 C px 557 -1.713940 54 C px - 278 1.107788 29 C s 292 -1.107788 30 C s - - Vector 500 Occ=0.000000D+00 E= 1.249646D+00 Symmetry=b3u - MO Center= 6.8D-13, -3.9D-12, 3.9D-14, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 2.032348 24 C px 247 2.032348 25 C px - 617 2.032348 60 C px 631 2.032348 61 C px - 117 1.665322 14 C px 131 1.665322 15 C px - 733 1.665322 70 C px 747 1.665322 71 C px - 279 1.553806 29 C px 293 1.553806 30 C px - - Vector 501 Occ=0.000000D+00 E= 1.267438D+00 Symmetry=b2u - MO Center= 7.8D-12, -6.8D-12, -7.8D-14, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 307 1.677049 31 C px 321 -1.677049 32 C px - 543 -1.677049 53 C px 557 1.677049 54 C px - 338 1.423732 35 C s 352 -1.423732 36 C s - 510 1.423732 49 C s 524 -1.423732 50 C s - 340 1.384189 35 C py 354 1.384189 36 C py - - Vector 502 Occ=0.000000D+00 E= 1.277460D+00 Symmetry=b3u - MO Center= -3.1D-12, 2.5D-12, -2.0D-13, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 1.518282 9 C px 85 1.518282 10 C px - 779 1.518282 75 C px 793 1.518282 76 C px - 43 -1.250440 7 C px 57 -1.250440 8 C px - 807 -1.250440 77 C px 821 -1.250440 78 C px - 306 -1.196831 31 C s 320 -1.196831 32 C s - - Vector 503 Occ=0.000000D+00 E= 1.281404D+00 Symmetry=ag - MO Center= -1.9D-11, 5.6D-10, -1.8D-14, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 -1.833367 31 C s 320 -1.833367 32 C s - 542 -1.833367 53 C s 556 -1.833367 54 C s - 71 1.684282 9 C px 85 1.684282 10 C px - 779 -1.684282 75 C px 793 -1.684282 76 C px - 280 1.628020 29 C py 294 -1.628020 30 C py - - Vector 504 Occ=0.000000D+00 E= 1.287465D+00 Symmetry=b1g - MO Center= -2.5D-09, 1.6D-12, 9.8D-13, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 2.622448 42 C px 439 -2.622448 43 C px - 396 -2.421320 39 C py 410 -2.421320 40 C py - 456 2.421320 45 C py 470 2.421320 46 C py - 308 -2.297763 31 C py 322 -2.297763 32 C py - 544 2.297763 53 C py 558 2.297763 54 C py - - Vector 505 Occ=0.000000D+00 E= 1.292002D+00 Symmetry=b2g - MO Center= 7.4D-09, -2.0D-10, -1.1D-11, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 399 0.253954 39 C d -1 413 -0.253954 40 C d -1 - 459 -0.253954 45 C d -1 473 0.253954 46 C d -1 - 431 -0.186705 42 C d 1 445 -0.186705 43 C d 1 - 373 0.134275 37 N d 1 387 0.134275 38 N d 1 - 489 0.134275 47 N d 1 503 0.134275 48 N d 1 - - Vector 506 Occ=0.000000D+00 E= 1.294282D+00 Symmetry=b3u - MO Center= 9.7D-13, 1.5D-11, 7.2D-12, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.172127 7 C s 56 1.172127 8 C s - 806 -1.172127 77 C s 820 -1.172127 78 C s - 307 -1.041236 31 C px 321 -1.041236 32 C px - 543 -1.041236 53 C px 557 -1.041236 54 C px - 279 1.019853 29 C px 293 1.019853 30 C px - - Vector 507 Occ=0.000000D+00 E= 1.295208D+00 Symmetry=ag - MO Center= -8.0D-12, -1.7D-10, -1.3D-13, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 -1.533925 31 C s 320 -1.533925 32 C s - 542 -1.533925 53 C s 556 -1.533925 54 C s - 279 1.510416 29 C px 293 1.510416 30 C px - 571 -1.510416 55 C px 585 -1.510416 56 C px - 42 1.315621 7 C s 56 1.315621 8 C s - - Vector 508 Occ=0.000000D+00 E= 1.300539D+00 Symmetry=b2u - MO Center= 2.6D-12, 8.3D-12, 2.8D-14, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 308 2.965544 31 C py 322 2.965544 32 C py - 544 2.965544 53 C py 558 2.965544 54 C py - 44 1.783602 7 C py 58 1.783602 8 C py - 808 1.783602 77 C py 822 1.783602 78 C py - 340 -1.774357 35 C py 354 -1.774357 36 C py - - Vector 509 Occ=0.000000D+00 E= 1.301854D+00 Symmetry=b1g - MO Center= -2.4D-10, 5.7D-12, -4.1D-13, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 266 1.467278 28 N py 600 -1.467278 57 N py - 234 1.192681 24 C py 248 1.192681 25 C py - 618 -1.192681 60 C py 632 -1.192681 61 C py - 306 1.065196 31 C s 320 -1.065196 32 C s - 542 -1.065196 53 C s 556 1.065196 54 C s - - Vector 510 Occ=0.000000D+00 E= 1.303218D+00 Symmetry=b2u - MO Center= 1.1D-12, 1.2D-11, -1.8D-15, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 308 2.133969 31 C py 322 2.133969 32 C py - 544 2.133969 53 C py 558 2.133969 54 C py - 306 -1.438237 31 C s 320 1.438237 32 C s - 542 -1.438237 53 C s 556 1.438237 54 C s - 278 1.427411 29 C s 292 -1.427411 30 C s - - Vector 511 Occ=0.000000D+00 E= 1.305464D+00 Symmetry=b1g - MO Center= -6.4D-11, -1.3D-12, -7.0D-15, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 308 2.836457 31 C py 322 2.836457 32 C py - 544 -2.836457 53 C py 558 -2.836457 54 C py - 44 1.600667 7 C py 58 1.600667 8 C py - 808 -1.600667 77 C py 822 -1.600667 78 C py - 117 -1.416238 14 C px 131 1.416238 15 C px - - Vector 512 Occ=0.000000D+00 E= 1.311594D+00 Symmetry=b1u - MO Center= -3.2D-09, -4.6D-10, -4.5D-12, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 373 -0.183817 37 N d 1 387 -0.183817 38 N d 1 - 489 0.183817 47 N d 1 503 0.183817 48 N d 1 - 343 0.176653 35 C d -1 357 -0.176653 36 C d -1 - 515 0.176653 49 C d -1 529 -0.176653 50 C d -1 - 399 -0.156012 39 C d -1 413 0.156012 40 C d -1 - - Vector 513 Occ=0.000000D+00 E= 1.314644D+00 Symmetry=ag - MO Center= -5.1D-12, -3.7D-11, 3.1D-12, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 279 1.561393 29 C px 293 1.561393 30 C px - 571 -1.561393 55 C px 585 -1.561393 56 C px - 306 -1.190521 31 C s 320 -1.190521 32 C s - 542 -1.190521 53 C s 556 -1.190521 54 C s - 233 1.056394 24 C px 247 1.056394 25 C px - - Vector 514 Occ=0.000000D+00 E= 1.320339D+00 Symmetry=b3u - MO Center= -6.4D-12, 2.2D-11, -1.9D-12, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 307 1.280222 31 C px 321 1.280222 32 C px - 543 1.280222 53 C px 557 1.280222 54 C px - 279 -1.220452 29 C px 293 -1.220452 30 C px - 571 -1.220452 55 C px 585 -1.220452 56 C px - 232 -1.202121 24 C s 246 -1.202121 25 C s - - Vector 515 Occ=0.000000D+00 E= 1.322163D+00 Symmetry=b2u - MO Center= 1.4D-12, 1.6D-11, 2.5D-14, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.746359 7 C py 58 1.746359 8 C py - 808 1.746359 77 C py 822 1.746359 78 C py - 117 -1.154937 14 C px 131 1.154937 15 C px - 733 1.154937 70 C px 747 -1.154937 71 C px - 72 1.123277 9 C py 86 1.123277 10 C py - - Vector 516 Occ=0.000000D+00 E= 1.323277D+00 Symmetry=b1g - MO Center= 1.8D-11, 1.9D-11, -4.1D-13, r^2= 9.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.499862 7 C py 58 1.499862 8 C py - 808 -1.499862 77 C py 822 -1.499862 78 C py - 116 1.021784 14 C s 130 -1.021784 15 C s - 732 -1.021784 70 C s 746 1.021784 71 C s - 72 0.992073 9 C py 86 0.992073 10 C py - - Vector 517 Occ=0.000000D+00 E= 1.331297D+00 Symmetry=b1u - MO Center= -3.4D-10, -1.3D-13, -2.4D-13, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 0.145127 14 C d 1 137 0.145127 15 C d 1 - 739 -0.145127 70 C d 1 753 -0.145127 71 C d 1 - 47 0.136891 7 C d -1 61 -0.136891 8 C d -1 - 811 0.136891 77 C d -1 825 -0.136891 78 C d -1 - 343 -0.123612 35 C d -1 357 0.123612 36 C d -1 - - Vector 518 Occ=0.000000D+00 E= 1.331297D+00 Symmetry=ag - MO Center= -2.9D-11, 2.6D-12, 2.5D-12, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 307 1.497355 31 C px 321 1.497355 32 C px - 543 -1.497355 53 C px 557 -1.497355 54 C px - 339 1.427900 35 C px 353 1.427900 36 C px - 511 -1.427900 49 C px 525 -1.427900 50 C px - 232 -1.111611 24 C s 246 -1.111611 25 C s - - Vector 519 Occ=0.000000D+00 E= 1.332159D+00 Symmetry=b2g - MO Center= -2.6D-09, -4.0D-09, -7.0D-12, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 0.159707 14 C d 1 137 0.159707 15 C d 1 - 739 0.159707 70 C d 1 753 0.159707 71 C d 1 - 47 0.151512 7 C d -1 61 -0.151512 8 C d -1 - 811 -0.151512 77 C d -1 825 0.151512 78 C d -1 - 75 -0.122411 9 C d -1 89 0.122411 10 C d -1 - - Vector 520 Occ=0.000000D+00 E= 1.341913D+00 Symmetry=b1g - MO Center= -7.7D-11, -5.1D-11, -4.2D-14, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 4.180572 42 C px 439 -4.180572 43 C px - 395 3.760420 39 C px 409 -3.760420 40 C px - 455 3.760420 45 C px 469 -3.760420 46 C px - 396 -3.720378 39 C py 410 -3.720378 40 C py - 456 3.720378 45 C py 470 3.720378 46 C py - - Vector 521 Occ=0.000000D+00 E= 1.344700D+00 Symmetry=b3g - MO Center= 2.5D-13, 4.0D-10, -1.8D-12, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 239 0.166549 24 C d 1 253 -0.166549 25 C d 1 - 623 -0.166549 60 C d 1 637 0.166549 61 C d 1 - 123 -0.143330 14 C d 1 137 0.143330 15 C d 1 - 739 0.143330 70 C d 1 753 -0.143330 71 C d 1 - 285 -0.140757 29 C d 1 299 0.140757 30 C d 1 - - Vector 522 Occ=0.000000D+00 E= 1.344701D+00 Symmetry=au - MO Center= 1.9D-13, 4.0D-09, -1.9D-13, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 239 0.166654 24 C d 1 253 -0.166654 25 C d 1 - 623 0.166654 60 C d 1 637 -0.166654 61 C d 1 - 123 -0.143343 14 C d 1 137 0.143343 15 C d 1 - 739 -0.143343 70 C d 1 753 0.143343 71 C d 1 - 285 -0.140567 29 C d 1 299 0.140567 30 C d 1 - - Vector 523 Occ=0.000000D+00 E= 1.351771D+00 Symmetry=b1u - MO Center= 1.1D-07, -1.0D-09, -1.3D-12, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 283 0.136777 29 C d -1 297 -0.136777 30 C d -1 - 575 0.136777 55 C d -1 589 -0.136777 56 C d -1 - 311 -0.123986 31 C d -1 325 0.123986 32 C d -1 - 547 -0.123986 53 C d -1 561 0.123986 54 C d -1 - 47 0.122343 7 C d -1 61 -0.122343 8 C d -1 - - Vector 524 Occ=0.000000D+00 E= 1.351880D+00 Symmetry=b2u - MO Center= -1.8D-11, -3.5D-12, -1.4D-13, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 395 3.269177 39 C px 409 -3.269177 40 C px - 455 -3.269177 45 C px 469 3.269177 46 C px - 424 -3.101839 42 C s 438 3.101839 43 C s - 340 -2.444992 35 C py 354 -2.444992 36 C py - 512 -2.444992 49 C py 526 -2.444992 50 C py - - Vector 525 Occ=0.000000D+00 E= 1.355386D+00 Symmetry=b2g - MO Center= -1.1D-07, -9.8D-10, -5.2D-12, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 283 0.135616 29 C d -1 297 -0.135616 30 C d -1 - 575 -0.135616 55 C d -1 589 0.135616 56 C d -1 - 343 0.126222 35 C d -1 357 -0.126222 36 C d -1 - 515 -0.126222 49 C d -1 529 0.126222 50 C d -1 - 239 0.124510 24 C d 1 253 0.124510 25 C d 1 - - Vector 526 Occ=0.000000D+00 E= 1.358785D+00 Symmetry=b2u - MO Center= -7.1D-12, -2.4D-12, -1.5D-13, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 3.309762 39 C py 410 3.309762 40 C py - 456 3.309762 45 C py 470 3.309762 46 C py - 424 2.671809 42 C s 438 -2.671809 43 C s - 338 2.097906 35 C s 352 -2.097906 36 C s - 510 2.097906 49 C s 524 -2.097906 50 C s - - Vector 527 Occ=0.000000D+00 E= 1.361343D+00 Symmetry=b2g - MO Center= -9.7D-10, -2.2D-10, -2.0D-12, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 401 0.259843 39 C d 1 415 0.259843 40 C d 1 - 461 0.259843 45 C d 1 475 0.259843 46 C d 1 - 431 -0.255197 42 C d 1 445 -0.255197 43 C d 1 - 343 0.171842 35 C d -1 357 -0.171842 36 C d -1 - 515 -0.171842 49 C d -1 529 0.171842 50 C d -1 - - Vector 528 Occ=0.000000D+00 E= 1.385191D+00 Symmetry=b3u - MO Center= 6.6D-12, -2.2D-12, 8.5D-12, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 99 1.251818 11 N px 765 1.251818 74 N px - 178 1.120804 20 N py 192 -1.120804 21 N py - 674 -1.120804 64 N py 688 1.120804 65 N py - 168 -1.039268 18 H s 170 -1.039268 19 H s - 696 1.039268 66 H s 698 1.039268 67 H s - - Vector 529 Occ=0.000000D+00 E= 1.387734D+00 Symmetry=au - MO Center= 3.9D-14, 1.2D-09, 5.8D-14, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 183 -0.170114 20 N d 1 197 0.170114 21 N d 1 - 679 -0.170114 64 N d 1 693 0.170114 65 N d 1 - 123 0.161301 14 C d 1 137 -0.161301 15 C d 1 - 739 0.161301 70 C d 1 753 -0.161301 71 C d 1 - 239 0.132342 24 C d 1 253 -0.132342 25 C d 1 - - Vector 530 Occ=0.000000D+00 E= 1.387741D+00 Symmetry=b3g - MO Center= -1.6D-12, 1.0D-09, -1.8D-14, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 183 -0.170101 20 N d 1 197 0.170101 21 N d 1 - 679 0.170101 64 N d 1 693 -0.170101 65 N d 1 - 123 0.161294 14 C d 1 137 -0.161294 15 C d 1 - 739 -0.161294 70 C d 1 753 0.161294 71 C d 1 - 239 0.132365 24 C d 1 253 -0.132365 25 C d 1 - - Vector 531 Occ=0.000000D+00 E= 1.390417D+00 Symmetry=ag - MO Center= 3.8D-12, 1.1D-10, -5.5D-13, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 99 1.268398 11 N px 765 -1.268398 74 N px - 178 1.146041 20 N py 192 -1.146041 21 N py - 674 1.146041 64 N py 688 -1.146041 65 N py - 265 -1.090721 28 N px 599 1.090721 57 N px - 168 -1.054845 18 H s 170 -1.054845 19 H s - - Vector 532 Occ=0.000000D+00 E= 1.404911D+00 Symmetry=b1g - MO Center= 1.1D-09, 4.3D-12, 1.0D-12, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 3.246764 7 C py 58 3.246764 8 C py - 808 -3.246764 77 C py 822 -3.246764 78 C py - 117 -2.803006 14 C px 131 2.803006 15 C px - 733 -2.803006 70 C px 747 2.803006 71 C px - 233 -2.302728 24 C px 247 2.302728 25 C px - - Vector 533 Occ=0.000000D+00 E= 1.407323D+00 Symmetry=b3u - MO Center= 1.3D-11, -3.6D-11, 8.9D-13, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 2.003762 35 C s 352 2.003762 36 C s - 510 -2.003762 49 C s 524 -2.003762 50 C s - 367 1.817371 37 N px 381 1.817371 38 N px - 483 1.817371 47 N px 497 1.817371 48 N px - 340 -1.418591 35 C py 354 1.418591 36 C py - - Vector 534 Occ=0.000000D+00 E= 1.407475D+00 Symmetry=b2u - MO Center= -5.5D-11, -8.5D-13, 4.6D-14, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 3.493386 7 C py 58 3.493386 8 C py - 808 3.493386 77 C py 822 3.493386 78 C py - 117 -3.068757 14 C px 131 3.068757 15 C px - 733 3.068757 70 C px 747 -3.068757 71 C px - 233 -2.745617 24 C px 247 2.745617 25 C px - - Vector 535 Occ=0.000000D+00 E= 1.413695D+00 Symmetry=b1g - MO Center= 2.6D-10, -4.9D-13, 3.6D-12, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 308 3.448683 31 C py 322 3.448683 32 C py - 544 -3.448683 53 C py 558 -3.448683 54 C py - 340 -2.647550 35 C py 354 -2.647550 36 C py - 512 2.647550 49 C py 526 2.647550 50 C py - 266 2.389620 28 N py 600 -2.389620 57 N py - - Vector 536 Occ=0.000000D+00 E= 1.419693D+00 Symmetry=b1u - MO Center= 2.9D-07, -9.1D-10, -1.9D-12, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 267 0.167375 28 N pz 601 0.167375 57 N pz - 309 -0.152298 31 C pz 323 -0.152298 32 C pz - 545 -0.152298 53 C pz 559 -0.152298 54 C pz - 345 0.148418 35 C d 1 359 0.148418 36 C d 1 - 517 -0.148418 49 C d 1 531 -0.148418 50 C d 1 - - Vector 537 Occ=0.000000D+00 E= 1.419804D+00 Symmetry=b2u - MO Center= 4.5D-12, 1.8D-12, -6.9D-14, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 340 -3.187894 35 C py 354 -3.187894 36 C py - 512 -3.187894 49 C py 526 -3.187894 50 C py - 308 3.093810 31 C py 322 3.093810 32 C py - 544 3.093810 53 C py 558 3.093810 54 C py - 266 2.174323 28 N py 600 2.174323 57 N py - - Vector 538 Occ=0.000000D+00 E= 1.421066D+00 Symmetry=b2g - MO Center= -2.9D-07, -8.1D-10, -6.7D-13, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 267 0.154095 28 N pz 601 -0.154095 57 N pz - 345 0.149300 35 C d 1 359 0.149300 36 C d 1 - 517 0.149300 49 C d 1 531 0.149300 50 C d 1 - 313 -0.143426 31 C d 1 327 -0.143426 32 C d 1 - 549 -0.143426 53 C d 1 563 -0.143426 54 C d 1 - - Vector 539 Occ=0.000000D+00 E= 1.429163D+00 Symmetry=b3g - MO Center= 5.6D-08, 5.9D-10, 2.4D-13, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 341 0.245627 35 C pz 355 -0.245627 36 C pz - 513 0.245627 49 C pz 527 -0.245627 50 C pz - 313 0.244400 31 C d 1 327 -0.244400 32 C d 1 - 549 -0.244400 53 C d 1 563 0.244400 54 C d 1 - 345 -0.228960 35 C d 1 359 0.228960 36 C d 1 - - Vector 540 Occ=0.000000D+00 E= 1.433300D+00 Symmetry=ag - MO Center= -6.3D-12, -6.4D-12, 2.0D-12, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 117 -2.146564 14 C px 131 -2.146564 15 C px - 733 2.146564 70 C px 747 2.146564 71 C px - 233 -2.123934 24 C px 247 -2.123934 25 C px - 617 2.123934 60 C px 631 2.123934 61 C px - 280 -2.027204 29 C py 294 2.027204 30 C py - - Vector 541 Occ=0.000000D+00 E= 1.434407D+00 Symmetry=au - MO Center= -5.6D-08, 5.2D-10, 1.8D-14, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 341 0.300474 35 C pz 355 -0.300474 36 C pz - 513 -0.300474 49 C pz 527 0.300474 50 C pz - 313 0.246293 31 C d 1 327 -0.246293 32 C d 1 - 549 0.246293 53 C d 1 563 -0.246293 54 C d 1 - 345 -0.235638 35 C d 1 359 0.235638 36 C d 1 - - Vector 542 Occ=0.000000D+00 E= 1.434585D+00 Symmetry=b3u - MO Center= -8.2D-12, -7.4D-12, 1.5D-12, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 2.357634 24 C px 247 2.357634 25 C px - 617 2.357634 60 C px 631 2.357634 61 C px - 306 -2.022600 31 C s 320 -2.022600 32 C s - 542 2.022600 53 C s 556 2.022600 54 C s - 280 1.711984 29 C py 294 -1.711984 30 C py - - Vector 543 Occ=0.000000D+00 E= 1.442252D+00 Symmetry=ag - MO Center= -5.8D-12, -1.3D-11, 4.7D-13, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 -2.205704 35 C s 352 -2.205704 36 C s - 510 -2.205704 49 C s 524 -2.205704 50 C s - 278 2.078702 29 C s 292 2.078702 30 C s - 570 2.078702 55 C s 584 2.078702 56 C s - 307 1.785767 31 C px 321 1.785767 32 C px - - Vector 544 Occ=0.000000D+00 E= 1.460640D+00 Symmetry=b3g - MO Center= 1.0D-12, 4.0D-10, 3.9D-14, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.219651 14 C d -1 135 0.219651 15 C d -1 - 737 0.219651 70 C d -1 751 0.219651 71 C d -1 - 151 -0.176637 16 C d 1 165 0.176637 17 C d 1 - 711 0.176637 68 C d 1 725 -0.176637 69 C d 1 - 211 0.163329 22 C d 1 225 -0.163329 23 C d 1 - - Vector 545 Occ=0.000000D+00 E= 1.460658D+00 Symmetry=au - MO Center= 1.5D-11, 4.2D-10, 1.7D-13, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.219525 14 C d -1 135 0.219525 15 C d -1 - 737 -0.219525 70 C d -1 751 -0.219525 71 C d -1 - 151 -0.176352 16 C d 1 165 0.176352 17 C d 1 - 711 -0.176352 68 C d 1 725 0.176352 69 C d 1 - 211 0.163011 22 C d 1 225 -0.163011 23 C d 1 - - Vector 546 Occ=0.000000D+00 E= 1.462259D+00 Symmetry=au - MO Center= 2.9D-09, -8.9D-10, -9.5D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 431 0.306042 42 C d 1 445 -0.306042 43 C d 1 - 401 -0.272438 39 C d 1 415 0.272438 40 C d 1 - 461 -0.272438 45 C d 1 475 0.272438 46 C d 1 - 371 -0.185045 37 N d -1 385 -0.185045 38 N d -1 - 487 0.185045 47 N d -1 501 0.185045 48 N d -1 - - Vector 547 Occ=0.000000D+00 E= 1.463878D+00 Symmetry=b1u - MO Center= -1.9D-10, 2.1D-11, -2.3D-15, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 237 0.230161 24 C d -1 251 -0.230161 25 C d -1 - 621 0.230161 60 C d -1 635 -0.230161 61 C d -1 - 183 -0.204584 20 N d 1 197 -0.204584 21 N d 1 - 679 0.204584 64 N d 1 693 0.204584 65 N d 1 - 121 -0.160630 14 C d -1 135 0.160630 15 C d -1 - - Vector 548 Occ=0.000000D+00 E= 1.464435D+00 Symmetry=b1g - MO Center= 1.6D-10, 4.9D-12, 1.8D-13, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 1.770354 7 C px 57 -1.770354 8 C px - 807 1.770354 77 C px 821 -1.770354 78 C px - 71 -1.503461 9 C px 85 1.503461 10 C px - 779 -1.503461 75 C px 793 1.503461 76 C px - 234 -1.492915 24 C py 248 -1.492915 25 C py - - Vector 549 Occ=0.000000D+00 E= 1.464463D+00 Symmetry=b2g - MO Center= -2.7D-11, 9.7D-10, -7.0D-14, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 237 0.229124 24 C d -1 251 -0.229124 25 C d -1 - 621 -0.229124 60 C d -1 635 0.229124 61 C d -1 - 183 -0.203545 20 N d 1 197 -0.203545 21 N d 1 - 679 -0.203545 64 N d 1 693 -0.203545 65 N d 1 - 121 -0.177074 14 C d -1 135 0.177074 15 C d -1 - - Vector 550 Occ=0.000000D+00 E= 1.465053D+00 Symmetry=b2u - MO Center= 9.4D-12, -2.1D-12, -2.3D-13, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 1.708665 7 C px 57 -1.708665 8 C px - 807 -1.708665 77 C px 821 1.708665 78 C px - 234 -1.514222 24 C py 248 -1.514222 25 C py - 618 -1.514222 60 C py 632 -1.514222 61 C py - 71 -1.473537 9 C px 85 1.473537 10 C px - - Vector 551 Occ=0.000000D+00 E= 1.467575D+00 Symmetry=b3g - MO Center= -2.1D-09, -3.2D-11, -1.1D-14, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 237 0.249138 24 C d -1 251 0.249138 25 C d -1 - 621 0.249138 60 C d -1 635 0.249138 61 C d -1 - 209 -0.167009 22 C d -1 223 -0.167009 23 C d -1 - 649 -0.167009 62 C d -1 663 -0.167009 63 C d -1 - 119 0.165618 14 C pz 133 -0.165618 15 C pz - - Vector 552 Occ=0.000000D+00 E= 1.467593D+00 Symmetry=b3u - MO Center= 1.1D-12, -2.6D-12, 8.6D-13, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 2.738611 35 C px 353 2.738611 36 C px - 511 2.738611 49 C px 525 2.738611 50 C px - 308 2.441415 31 C py 322 -2.441415 32 C py - 544 -2.441415 53 C py 558 2.441415 54 C py - 278 2.373226 29 C s 292 2.373226 30 C s - - Vector 553 Occ=0.000000D+00 E= 1.467688D+00 Symmetry=au - MO Center= 2.6D-11, -3.2D-11, -4.0D-14, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 237 0.246080 24 C d -1 251 0.246080 25 C d -1 - 621 -0.246080 60 C d -1 635 -0.246080 61 C d -1 - 209 -0.164767 22 C d -1 223 -0.164767 23 C d -1 - 649 0.164767 62 C d -1 663 0.164767 63 C d -1 - 119 0.163279 14 C pz 133 -0.163279 15 C pz - - Vector 554 Occ=0.000000D+00 E= 1.469847D+00 Symmetry=b1u - MO Center= 1.8D-10, 2.2D-11, 1.2D-13, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 267 0.173181 28 N pz 601 0.173181 57 N pz - 309 -0.149464 31 C pz 323 -0.149464 32 C pz - 545 -0.149464 53 C pz 559 -0.149464 54 C pz - 211 0.138349 22 C d 1 225 0.138349 23 C d 1 - 651 -0.138349 62 C d 1 665 -0.138349 63 C d 1 - - Vector 555 Occ=0.000000D+00 E= 1.470704D+00 Symmetry=b2g - MO Center= 2.2D-10, 1.1D-11, 5.6D-14, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 267 0.186271 28 N pz 601 -0.186271 57 N pz - 309 -0.159390 31 C pz 323 -0.159390 32 C pz - 545 0.159390 53 C pz 559 0.159390 54 C pz - 211 0.144977 22 C d 1 225 0.144977 23 C d 1 - 651 0.144977 62 C d 1 665 0.144977 63 C d 1 - - Vector 556 Occ=0.000000D+00 E= 1.477206D+00 Symmetry=b3u - MO Center= -6.2D-12, -1.5D-12, 2.1D-12, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 2.513419 31 C s 320 2.513419 32 C s - 542 -2.513419 53 C s 556 -2.513419 54 C s - 338 -1.855632 35 C s 352 -1.855632 36 C s - 510 1.855632 49 C s 524 1.855632 50 C s - 394 1.561111 39 C s 408 1.561111 40 C s - - Vector 557 Occ=0.000000D+00 E= 1.479141D+00 Symmetry=ag - MO Center= -7.0D-13, -7.8D-12, 1.3D-13, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 1.700702 31 C s 320 1.700702 32 C s - 542 1.700702 53 C s 556 1.700702 54 C s - 338 -1.669490 35 C s 352 -1.669490 36 C s - 510 -1.669490 49 C s 524 -1.669490 50 C s - 426 1.642030 42 C py 440 -1.642030 43 C py - - Vector 558 Occ=0.000000D+00 E= 1.483632D+00 Symmetry=b1u - MO Center= -3.5D-11, 1.9D-11, -1.9D-13, r^2= 9.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 101 0.211194 11 N pz 767 0.211194 74 N pz - 151 -0.184024 16 C d 1 165 -0.184024 17 C d 1 - 711 0.184024 68 C d 1 725 0.184024 69 C d 1 - 45 -0.178400 7 C pz 59 -0.178400 8 C pz - 809 -0.178400 77 C pz 823 -0.178400 78 C pz - - Vector 559 Occ=0.000000D+00 E= 1.483767D+00 Symmetry=b2g - MO Center= -2.9D-11, 3.0D-11, -2.8D-13, r^2= 9.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 101 0.210013 11 N pz 767 -0.210013 74 N pz - 151 -0.187994 16 C d 1 165 -0.187994 17 C d 1 - 711 -0.187994 68 C d 1 725 -0.187994 69 C d 1 - 45 -0.177316 7 C pz 59 -0.177316 8 C pz - 809 0.177316 77 C pz 823 0.177316 78 C pz - - Vector 560 Occ=0.000000D+00 E= 1.490087D+00 Symmetry=b3g - MO Center= -1.8D-11, -3.7D-11, -4.1D-14, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.271332 7 C d 1 63 -0.271332 8 C d 1 - 813 -0.271332 77 C d 1 827 0.271332 78 C d 1 - 103 0.236310 11 N d -1 769 0.236310 74 N d -1 - 17 -0.190206 3 C d 1 31 0.190206 4 C d 1 - 845 0.190206 81 C d 1 859 -0.190206 82 C d 1 - - Vector 561 Occ=0.000000D+00 E= 1.490091D+00 Symmetry=au - MO Center= 3.7D-13, -4.9D-11, -2.7D-17, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.271477 7 C d 1 63 -0.271477 8 C d 1 - 813 0.271477 77 C d 1 827 -0.271477 78 C d 1 - 103 0.236353 11 N d -1 769 -0.236353 74 N d -1 - 17 -0.190330 3 C d 1 31 0.190330 4 C d 1 - 845 -0.190330 81 C d 1 859 0.190330 82 C d 1 - - Vector 562 Occ=0.000000D+00 E= 1.498138D+00 Symmetry=b3g - MO Center= -5.2D-10, -2.9D-08, 3.6D-14, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 429 0.356844 42 C d -1 443 0.356844 43 C d -1 - 401 -0.256686 39 C d 1 415 0.256686 40 C d 1 - 461 0.256686 45 C d 1 475 -0.256686 46 C d 1 - 371 -0.197795 37 N d -1 385 -0.197795 38 N d -1 - 487 -0.197795 47 N d -1 501 -0.197795 48 N d -1 - - Vector 563 Occ=0.000000D+00 E= 1.498655D+00 Symmetry=b1u - MO Center= 1.0D-09, 2.9D-08, 4.1D-13, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 429 0.319552 42 C d -1 443 -0.319552 43 C d -1 - 401 -0.252553 39 C d 1 415 -0.252553 40 C d 1 - 461 0.252553 45 C d 1 475 0.252553 46 C d 1 - 343 0.196162 35 C d -1 357 -0.196162 36 C d -1 - 515 0.196162 49 C d -1 529 -0.196162 50 C d -1 - - Vector 564 Occ=0.000000D+00 E= 1.511083D+00 Symmetry=b1u - MO Center= 7.5D-12, 2.1D-12, -9.4D-15, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.311305 3 C d -1 29 -0.311305 4 C d -1 - 843 0.311305 81 C d -1 857 -0.311305 82 C d -1 - 105 0.163813 11 N d 1 771 -0.163813 74 N d 1 - 47 0.120549 7 C d -1 61 -0.120549 8 C d -1 - 811 0.120549 77 C d -1 825 -0.120549 78 C d -1 - - Vector 565 Occ=0.000000D+00 E= 1.511128D+00 Symmetry=b2g - MO Center= 1.3D-10, 3.4D-12, 4.5D-15, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.310813 3 C d -1 29 -0.310813 4 C d -1 - 843 -0.310813 81 C d -1 857 0.310813 82 C d -1 - 105 0.163491 11 N d 1 771 0.163491 74 N d 1 - 47 0.120406 7 C d -1 61 -0.120406 8 C d -1 - 811 -0.120406 77 C d -1 825 0.120406 78 C d -1 - - Vector 566 Occ=0.000000D+00 E= 1.520567D+00 Symmetry=au - MO Center= -1.9D-10, -5.8D-11, -5.1D-14, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 0.180535 28 N d -1 603 -0.180535 57 N d -1 - 311 -0.169776 31 C d -1 325 -0.169776 32 C d -1 - 547 0.169776 53 C d -1 561 0.169776 54 C d -1 - 75 0.158370 9 C d -1 89 0.158370 10 C d -1 - 783 -0.158370 75 C d -1 797 -0.158370 76 C d -1 - - Vector 567 Occ=0.000000D+00 E= 1.520658D+00 Symmetry=b3g - MO Center= -1.1D-11, -5.6D-11, -3.1D-13, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 0.178353 28 N d -1 603 0.178353 57 N d -1 - 311 -0.169128 31 C d -1 325 -0.169128 32 C d -1 - 547 -0.169128 53 C d -1 561 -0.169128 54 C d -1 - 75 0.158155 9 C d -1 89 0.158155 10 C d -1 - 783 0.158155 75 C d -1 797 0.158155 76 C d -1 - - Vector 568 Occ=0.000000D+00 E= 1.539376D+00 Symmetry=b1g - MO Center= 3.2D-07, 1.1D-08, -3.9D-12, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 168 1.861314 18 H s 170 -1.861314 19 H s - 696 -1.861314 66 H s 698 1.861314 67 H s - 178 -1.644255 20 N py 192 -1.644255 21 N py - 674 1.644255 64 N py 688 1.644255 65 N py - 176 1.325991 20 N s 190 -1.325991 21 N s - - Vector 569 Occ=0.000000D+00 E= 1.539944D+00 Symmetry=b2u - MO Center= -3.2D-07, 8.3D-13, -3.8D-14, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 168 1.961112 18 H s 170 -1.961112 19 H s - 696 1.961112 66 H s 698 -1.961112 67 H s - 178 -1.783095 20 N py 192 -1.783095 21 N py - 674 -1.783095 64 N py 688 -1.783095 65 N py - 176 1.377681 20 N s 190 -1.377681 21 N s - - Vector 570 Occ=0.000000D+00 E= 1.541775D+00 Symmetry=b3u - MO Center= 4.5D-12, -1.1D-08, 7.4D-13, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.797590 29 C s 292 2.797590 30 C s - 570 -2.797590 55 C s 584 -2.797590 56 C s - 232 -1.896125 24 C s 246 -1.896126 25 C s - 616 1.896125 60 C s 630 1.896126 61 C s - 70 1.667127 9 C s 84 1.667127 10 C s - - Vector 571 Occ=0.000000D+00 E= 1.542883D+00 Symmetry=b2g - MO Center= 1.3D-08, -1.4D-10, -2.2D-12, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 343 0.240326 35 C d -1 357 -0.240326 36 C d -1 - 515 -0.240326 49 C d -1 529 0.240326 50 C d -1 - 271 -0.170101 28 N d 1 605 -0.170101 57 N d 1 - 399 0.166492 39 C d -1 413 -0.166492 40 C d -1 - 459 -0.166492 45 C d -1 473 0.166492 46 C d -1 - - Vector 572 Occ=0.000000D+00 E= 1.543134D+00 Symmetry=ag - MO Center= 1.1D-12, -1.7D-12, -1.1D-12, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.203714 29 C s 292 2.203714 30 C s - 570 2.203714 55 C s 584 2.203714 56 C s - 70 1.879777 9 C s 84 1.879777 10 C s - 778 1.879777 75 C s 792 1.879777 76 C s - 232 -1.659023 24 C s 246 -1.659023 25 C s - - Vector 573 Occ=0.000000D+00 E= 1.553315D+00 Symmetry=b1g - MO Center= 2.1D-11, -4.1D-12, 2.6D-13, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 395 2.920157 39 C px 409 -2.920157 40 C px - 455 2.920157 45 C px 469 -2.920157 46 C px - 278 2.675757 29 C s 292 -2.675757 30 C s - 570 -2.675757 55 C s 584 2.675757 56 C s - 394 1.866503 39 C s 408 -1.866503 40 C s - - Vector 574 Occ=0.000000D+00 E= 1.554327D+00 Symmetry=b1u - MO Center= -4.4D-09, -4.7D-10, -5.6D-13, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 0.277343 28 N d 1 605 -0.277343 57 N d 1 - 311 -0.180811 31 C d -1 325 0.180811 32 C d -1 - 547 -0.180811 53 C d -1 561 0.180811 54 C d -1 - 399 -0.176848 39 C d -1 413 0.176848 40 C d -1 - 459 -0.176848 45 C d -1 473 0.176848 46 C d -1 - - Vector 575 Occ=0.000000D+00 E= 1.570374D+00 Symmetry=b2g - MO Center= -3.7D-09, -4.2D-09, 4.4D-13, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 0.262408 28 N d 1 605 0.262408 57 N d 1 - 371 -0.168368 37 N d -1 385 0.168368 38 N d -1 - 487 0.168368 47 N d -1 501 -0.168368 48 N d -1 - 311 -0.163357 31 C d -1 325 0.163357 32 C d -1 - 547 0.163357 53 C d -1 561 -0.163357 54 C d -1 - - Vector 576 Occ=0.000000D+00 E= 1.571618D+00 Symmetry=au - MO Center= -9.4D-12, 4.2D-09, -9.8D-14, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.169963 7 C d -1 61 0.169963 8 C d -1 - 811 -0.169963 77 C d -1 825 -0.169963 78 C d -1 - 75 -0.167360 9 C d -1 89 -0.167360 10 C d -1 - 783 0.167360 75 C d -1 797 0.167360 76 C d -1 - 103 -0.159599 11 N d -1 769 0.159599 74 N d -1 - - Vector 577 Occ=0.000000D+00 E= 1.571634D+00 Symmetry=b3g - MO Center= -1.6D-13, 4.2D-10, 4.9D-14, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.169900 7 C d -1 61 0.169900 8 C d -1 - 811 0.169900 77 C d -1 825 0.169900 78 C d -1 - 75 -0.167296 9 C d -1 89 -0.167296 10 C d -1 - 783 -0.167296 75 C d -1 797 -0.167296 76 C d -1 - 103 -0.159550 11 N d -1 769 -0.159550 74 N d -1 - - Vector 578 Occ=0.000000D+00 E= 1.584025D+00 Symmetry=b1g - MO Center= -4.1D-11, -8.2D-12, -1.7D-13, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 -4.659021 29 C s 292 4.659021 30 C s - 570 4.659021 55 C s 584 -4.659021 56 C s - 70 4.330053 9 C s 84 -4.330053 10 C s - 778 -4.330053 75 C s 792 4.330053 76 C s - 232 3.350738 24 C s 246 -3.350738 25 C s - - Vector 579 Occ=0.000000D+00 E= 1.585281D+00 Symmetry=b2u - MO Center= 9.6D-11, -3.3D-12, -3.1D-13, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 3.303346 14 C s 130 -3.303346 15 C s - 732 3.303346 70 C s 746 -3.303346 71 C s - 70 -2.794926 9 C s 84 2.794926 10 C s - 778 -2.794926 75 C s 792 2.794926 76 C s - 232 -2.625976 24 C s 246 2.625976 25 C s - - Vector 580 Occ=0.000000D+00 E= 1.590936D+00 Symmetry=b1u - MO Center= -6.0D-09, -1.4D-10, -5.2D-12, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 399 0.286545 39 C d -1 413 -0.286545 40 C d -1 - 459 0.286545 45 C d -1 473 -0.286545 46 C d -1 - 343 0.160802 35 C d -1 357 -0.160802 36 C d -1 - 429 -0.161513 42 C d -1 443 0.161513 43 C d -1 - 515 0.160802 49 C d -1 529 -0.160802 50 C d -1 - - Vector 581 Occ=0.000000D+00 E= 1.594637D+00 Symmetry=b2u - MO Center= -1.2D-11, -2.2D-12, -2.2D-13, r^2= 8.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 5.621970 9 C s 84 -5.621970 10 C s - 778 5.621970 75 C s 792 -5.621970 76 C s - 42 -3.768655 7 C s 56 3.768655 8 C s - 806 -3.768655 77 C s 820 3.768655 78 C s - 278 -3.561054 29 C s 292 3.561054 30 C s - - Vector 582 Occ=0.000000D+00 E= 1.596518D+00 Symmetry=ag - MO Center= 3.5D-11, 7.1D-13, 7.3D-12, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 -3.487207 29 C s 292 -3.487207 30 C s - 570 -3.487207 55 C s 584 -3.487207 56 C s - 70 3.341487 9 C s 84 3.341487 10 C s - 778 3.341487 75 C s 792 3.341487 76 C s - 116 -2.760517 14 C s 130 -2.760517 15 C s - - Vector 583 Occ=0.000000D+00 E= 1.597662D+00 Symmetry=b1g - MO Center= 5.0D-12, 1.2D-11, -1.2D-12, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 4.419048 9 C s 84 -4.419048 10 C s - 778 -4.419048 75 C s 792 4.419048 76 C s - 42 -3.953729 7 C s 56 3.953729 8 C s - 806 3.953729 77 C s 820 -3.953729 78 C s - 44 2.477468 7 C py 58 2.477468 8 C py - - Vector 584 Occ=0.000000D+00 E= 1.600055D+00 Symmetry=b3u - MO Center= 3.7D-12, -3.8D-10, 8.8D-13, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 3.762256 9 C s 84 3.762256 10 C s - 778 -3.762256 75 C s 792 -3.762256 76 C s - 278 -3.277278 29 C s 292 -3.277278 30 C s - 570 3.277278 55 C s 584 3.277278 56 C s - 116 -3.170011 14 C s 130 -3.170011 15 C s - - Vector 585 Occ=0.000000D+00 E= 1.604784D+00 Symmetry=b2u - MO Center= -1.2D-09, -4.3D-13, -2.7D-13, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 4.161384 29 C s 292 -4.161384 30 C s - 570 4.161384 55 C s 584 -4.161384 56 C s - 232 -2.472188 24 C s 246 2.472188 25 C s - 616 -2.472188 60 C s 630 2.472188 61 C s - 307 2.288458 31 C px 321 -2.288458 32 C px - - Vector 586 Occ=0.000000D+00 E= 1.616779D+00 Symmetry=b2g - MO Center= -1.2D-11, 3.4D-13, 1.0D-13, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 181 0.204291 20 N d -1 195 -0.204291 21 N d -1 - 677 -0.204291 64 N d -1 691 0.204291 65 N d -1 - 149 0.162924 16 C d -1 163 -0.162924 17 C d -1 - 709 -0.162924 68 C d -1 723 0.162924 69 C d -1 - 151 -0.159634 16 C d 1 165 -0.159634 17 C d 1 - - Vector 587 Occ=0.000000D+00 E= 1.617332D+00 Symmetry=b1u - MO Center= 2.5D-10, -9.4D-13, 1.4D-13, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 181 0.200650 20 N d -1 195 -0.200650 21 N d -1 - 677 0.200650 64 N d -1 691 -0.200650 65 N d -1 - 149 0.159356 16 C d -1 163 -0.159356 17 C d -1 - 709 0.159356 68 C d -1 723 -0.159356 69 C d -1 - 151 -0.155649 16 C d 1 165 -0.155649 17 C d 1 - - Vector 588 Occ=0.000000D+00 E= 1.623512D+00 Symmetry=au - MO Center= 1.9D-12, 3.5D-11, 5.0D-12, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 181 0.238560 20 N d -1 195 0.238560 21 N d -1 - 677 -0.238560 64 N d -1 691 -0.238560 65 N d -1 - 211 0.168687 22 C d 1 225 -0.168687 23 C d 1 - 651 0.168687 62 C d 1 665 -0.168687 63 C d 1 - 151 -0.167522 16 C d 1 165 0.167522 17 C d 1 - - Vector 589 Occ=0.000000D+00 E= 1.623514D+00 Symmetry=b3g - MO Center= -1.4D-12, 9.8D-11, 2.2D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 181 0.238568 20 N d -1 195 0.238568 21 N d -1 - 677 0.238568 64 N d -1 691 0.238568 65 N d -1 - 211 0.168685 22 C d 1 225 -0.168685 23 C d 1 - 651 -0.168685 62 C d 1 665 0.168685 63 C d 1 - 151 -0.167523 16 C d 1 165 0.167523 17 C d 1 - - Vector 590 Occ=0.000000D+00 E= 1.625044D+00 Symmetry=b1g - MO Center= 3.1D-11, -1.5D-11, -7.8D-13, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 3.933663 39 C py 410 3.933663 40 C py - 456 -3.933663 45 C py 470 -3.933663 46 C py - 395 2.924576 39 C px 409 -2.924576 40 C px - 455 2.924576 45 C px 469 -2.924576 46 C px - 307 -2.441547 31 C px 321 2.441547 32 C px - - Vector 591 Occ=0.000000D+00 E= 1.636635D+00 Symmetry=ag - MO Center= 2.7D-11, 4.1D-12, 6.0D-13, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 5.867320 42 C s 438 5.867320 43 C s - 394 -3.578816 39 C s 408 -3.578816 40 C s - 454 -3.578816 45 C s 468 -3.578816 46 C s - 426 2.392721 42 C py 440 -2.392721 43 C py - 70 -1.913166 9 C s 84 -1.913166 10 C s - - Vector 592 Occ=0.000000D+00 E= 1.637809D+00 Symmetry=b2g - MO Center= -3.9D-11, 6.9D-13, 1.1D-13, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 0.291858 11 N d 1 771 0.291858 74 N d 1 - 15 -0.210275 3 C d -1 29 0.210275 4 C d -1 - 843 0.210275 81 C d -1 857 -0.210275 82 C d -1 - 17 0.196825 3 C d 1 31 0.196825 4 C d 1 - 845 0.196825 81 C d 1 859 0.196825 82 C d 1 - - Vector 593 Occ=0.000000D+00 E= 1.637815D+00 Symmetry=b1u - MO Center= -3.7D-11, -3.9D-14, 1.6D-13, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 0.291651 11 N d 1 771 -0.291651 74 N d 1 - 15 -0.210116 3 C d -1 29 0.210116 4 C d -1 - 843 -0.210116 81 C d -1 857 0.210116 82 C d -1 - 17 0.196636 3 C d 1 31 0.196636 4 C d 1 - 845 -0.196636 81 C d 1 859 -0.196636 82 C d 1 - - Vector 594 Occ=0.000000D+00 E= 1.675539D+00 Symmetry=b3u - MO Center= -9.7D-12, -1.1D-11, 5.5D-13, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 3.567500 9 C s 84 3.567500 10 C s - 778 -3.567500 75 C s 792 -3.567500 76 C s - 117 2.036067 14 C px 131 2.036067 15 C px - 733 2.036067 70 C px 747 2.036067 71 C px - 366 1.944588 37 N s 380 1.944588 38 N s - - Vector 595 Occ=0.000000D+00 E= 1.678202D+00 Symmetry=ag - MO Center= -3.3D-12, 2.1D-11, -8.7D-13, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 3.588358 9 C s 84 3.588358 10 C s - 778 3.588358 75 C s 792 3.588358 76 C s - 117 2.006211 14 C px 131 2.006211 15 C px - 733 -2.006211 70 C px 747 -2.006211 71 C px - 118 -1.736010 14 C py 132 1.736010 15 C py - - Vector 596 Occ=0.000000D+00 E= 1.687838D+00 Symmetry=b1g - MO Center= 1.1D-11, 6.6D-12, 1.1D-13, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 4.045070 9 C s 84 -4.045070 10 C s - 778 -4.045070 75 C s 792 4.045070 76 C s - 117 2.916565 14 C px 131 -2.916565 15 C px - 733 2.916565 70 C px 747 -2.916565 71 C px - 233 -2.134869 24 C px 247 2.134869 25 C px - - Vector 597 Occ=0.000000D+00 E= 1.689183D+00 Symmetry=b2u - MO Center= 1.3D-10, -3.9D-12, 5.2D-14, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 3.575995 9 C s 84 -3.575995 10 C s - 778 3.575995 75 C s 792 -3.575995 76 C s - 117 2.598277 14 C px 131 -2.598277 15 C px - 733 -2.598277 70 C px 747 2.598277 71 C px - 233 -2.493926 24 C px 247 2.493926 25 C px - - Vector 598 Occ=0.000000D+00 E= 1.700964D+00 Symmetry=b3u - MO Center= -4.9D-12, -2.9D-11, 4.8D-13, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.151675 29 C s 292 2.151675 30 C s - 570 -2.151675 55 C s 584 -2.151675 56 C s - 366 -1.751819 37 N s 380 -1.751819 38 N s - 482 1.751819 47 N s 496 1.751819 48 N s - 233 -1.386891 24 C px 234 -1.382184 24 C py - - Vector 599 Occ=0.000000D+00 E= 1.728043D+00 Symmetry=ag - MO Center= 2.1D-11, 9.4D-12, -9.4D-13, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.646216 42 C s 438 1.646216 43 C s - 176 1.526815 20 N s 190 1.526815 21 N s - 672 1.526815 64 N s 686 1.526815 65 N s - 366 -1.352015 37 N s 380 -1.352015 38 N s - 482 -1.352015 47 N s 496 -1.352015 48 N s - - Vector 600 Occ=0.000000D+00 E= 1.732175D+00 Symmetry=b2u - MO Center= 2.0D-10, -1.8D-12, 4.1D-13, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 5.050655 3 C s 24 -5.050655 4 C s - 838 5.050655 81 C s 852 -5.050655 82 C s - 144 4.875090 16 C s 158 -4.875090 17 C s - 704 4.875090 68 C s 718 -4.875090 69 C s - 204 -4.634687 22 C s 218 4.634687 23 C s - - Vector 601 Occ=0.000000D+00 E= 1.736344D+00 Symmetry=b1g - MO Center= -5.0D-11, 9.9D-12, -8.3D-14, r^2= 9.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 5.615129 3 C s 24 -5.615129 4 C s - 838 -5.615129 81 C s 852 5.615129 82 C s - 204 -4.762044 22 C s 218 4.762044 23 C s - 644 4.762044 62 C s 658 -4.762044 63 C s - 144 4.694279 16 C s 158 -4.694279 17 C s - - Vector 602 Occ=0.000000D+00 E= 1.745812D+00 Symmetry=b3u - MO Center= 4.8D-12, 2.8D-10, -1.5D-13, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 -3.600369 22 C s 218 -3.600369 23 C s - 644 3.600369 62 C s 658 3.600369 63 C s - 144 3.536682 16 C s 158 3.536682 17 C s - 704 -3.536682 68 C s 718 -3.536682 69 C s - 117 -2.497189 14 C px 131 -2.497189 15 C px - - Vector 603 Occ=0.000000D+00 E= 1.745990D+00 Symmetry=ag - MO Center= -1.9D-11, 2.6D-11, -5.8D-13, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 3.965083 16 C s 158 3.965083 17 C s - 704 3.965083 68 C s 718 3.965083 69 C s - 204 -3.832675 22 C s 218 -3.832675 23 C s - 644 -3.832675 62 C s 658 -3.832675 63 C s - 117 -2.498401 14 C px 131 -2.498401 15 C px - - Vector 604 Occ=0.000000D+00 E= 1.766482D+00 Symmetry=b3u - MO Center= 2.2D-12, 2.8D-10, 3.3D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 3.686646 16 C s 158 3.686646 17 C s - 704 -3.686646 68 C s 718 -3.686646 69 C s - 204 -3.412264 22 C s 218 -3.412264 23 C s - 644 3.412264 62 C s 658 3.412264 63 C s - 118 2.411648 14 C py 132 -2.411648 15 C py - - Vector 605 Occ=0.000000D+00 E= 1.773073D+00 Symmetry=ag - MO Center= -8.5D-12, 1.2D-12, 1.8D-13, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 -3.485341 22 C s 218 -3.485341 23 C s - 644 -3.485341 62 C s 658 -3.485341 63 C s - 144 3.303881 16 C s 158 3.303881 17 C s - 704 3.303881 68 C s 718 3.303881 69 C s - 424 3.118290 42 C s 438 3.118290 43 C s - - Vector 606 Occ=0.000000D+00 E= 1.779269D+00 Symmetry=b2u - MO Center= 2.7D-12, -4.8D-13, -1.6D-15, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 5.423489 3 C s 24 -5.423489 4 C s - 838 5.423489 81 C s 852 -5.423489 82 C s - 338 3.941367 35 C s 352 -3.941367 36 C s - 510 3.941367 49 C s 524 -3.941367 50 C s - 339 -2.763967 35 C px 353 2.763967 36 C px - - Vector 607 Occ=0.000000D+00 E= 1.788815D+00 Symmetry=b1g - MO Center= 1.1D-12, -2.6D-12, -3.5D-14, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.970006 3 C s 24 -4.970006 4 C s - 838 -4.970006 81 C s 852 4.970006 82 C s - 339 -3.289050 35 C px 353 3.289050 36 C px - 511 -3.289050 49 C px 525 3.289050 50 C px - 338 3.167749 35 C s 352 -3.167749 36 C s - - Vector 608 Occ=0.000000D+00 E= 1.800291D+00 Symmetry=b3u - MO Center= 1.3D-11, 5.5D-11, 2.7D-14, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 3.423823 28 N s 598 -3.423823 57 N s - 278 -2.421308 29 C s 292 -2.421308 30 C s - 570 2.421308 55 C s 584 2.421308 56 C s - 308 -2.317754 31 C py 322 2.317754 32 C py - 544 2.317754 53 C py 558 -2.317754 54 C py - - Vector 609 Occ=0.000000D+00 E= 1.804247D+00 Symmetry=ag - MO Center= 9.3D-12, 2.2D-11, 8.1D-14, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 2.958059 28 N s 598 2.958059 57 N s - 278 -2.868861 29 C s 292 -2.868861 30 C s - 570 -2.868861 55 C s 584 -2.868861 56 C s - 308 -2.618955 31 C py 322 2.618955 32 C py - 544 -2.618955 53 C py 558 2.618955 54 C py - - Vector 610 Occ=0.000000D+00 E= 1.808770D+00 Symmetry=b3u - MO Center= 6.7D-12, -5.8D-11, 2.1D-13, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.268239 11 N s 764 -3.268239 74 N s - 44 -2.649379 7 C py 58 2.649379 8 C py - 808 2.649379 77 C py 822 -2.649379 78 C py - 264 2.287305 28 N s 598 -2.287305 57 N s - 176 -2.146798 20 N s 190 -2.146798 21 N s - - Vector 611 Occ=0.000000D+00 E= 1.810778D+00 Symmetry=ag - MO Center= 5.5D-12, -6.7D-11, -1.4D-13, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.735384 11 N s 764 3.735384 74 N s - 264 3.024536 28 N s 598 3.024536 57 N s - 44 -2.606219 7 C py 58 2.606219 8 C py - 808 -2.606219 77 C py 822 2.606219 78 C py - 308 -2.190292 31 C py 322 2.190292 32 C py - - Vector 612 Occ=0.000000D+00 E= 1.816439D+00 Symmetry=ag - MO Center= 1.3D-08, -5.7D-09, 1.5D-14, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.777425 29 C s 292 2.777425 30 C s - 570 2.777425 55 C s 584 2.777425 56 C s - 424 2.386530 42 C s 438 2.386530 43 C s - 306 -2.343756 31 C s 320 -2.343756 32 C s - 542 -2.343756 53 C s 556 -2.343756 54 C s - - Vector 613 Occ=0.000000D+00 E= 1.828453D+00 Symmetry=b1g - MO Center= -2.2D-11, 7.8D-12, 7.6D-13, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 340 4.076526 35 C py 354 4.076526 36 C py - 512 -4.076526 49 C py 526 -4.076526 50 C py - 338 3.902290 35 C s 352 -3.902290 36 C s - 510 -3.902290 49 C s 524 3.902290 50 C s - 278 -3.501951 29 C s 292 3.501951 30 C s - - Vector 614 Occ=0.000000D+00 E= 1.831544D+00 Symmetry=b2u - MO Center= 3.0D-11, -6.8D-10, 1.4D-13, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 4.056536 20 N s 190 -4.056536 21 N s - 672 4.056536 64 N s 686 -4.056536 65 N s - 338 2.741717 35 C s 352 -2.741717 36 C s - 510 2.741717 49 C s 524 -2.741717 50 C s - 340 2.375941 35 C py 354 2.375941 36 C py - - Vector 615 Occ=0.000000D+00 E= 1.833564D+00 Symmetry=b3u - MO Center= -8.5D-09, 1.0D-11, 5.5D-13, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.299348 11 N s 764 -3.299348 74 N s - 144 2.864232 16 C s 158 2.864232 17 C s - 704 -2.864232 68 C s 718 -2.864232 69 C s - 204 -2.800667 22 C s 218 -2.800667 23 C s - 644 2.800667 62 C s 658 2.800667 63 C s - - Vector 616 Occ=0.000000D+00 E= 1.839950D+00 Symmetry=b1g - MO Center= 4.3D-11, 5.0D-12, 7.8D-14, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.185736 3 C s 24 -3.185736 4 C s - 838 -3.185736 81 C s 852 3.185736 82 C s - 278 3.134875 29 C s 292 -3.134875 30 C s - 570 -3.134875 55 C s 584 3.134875 56 C s - 340 -3.057820 35 C py 354 -3.057820 36 C py - - Vector 617 Occ=0.000000D+00 E= 1.843425D+00 Symmetry=b2u - MO Center= 2.6D-11, 6.2D-09, 1.5D-14, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 340 -3.929031 35 C py 354 -3.929031 36 C py - 512 -3.929031 49 C py 526 -3.929031 50 C py - 278 3.584096 29 C s 292 -3.584096 30 C s - 570 3.584096 55 C s 584 -3.584096 56 C s - 308 3.194799 31 C py 322 3.194800 32 C py - - Vector 618 Occ=0.000000D+00 E= 1.844788D+00 Symmetry=ag - MO Center= -6.2D-12, -4.2D-12, 3.8D-13, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 3.732916 28 N s 598 3.732916 57 N s - 98 -3.072429 11 N s 764 -3.072429 74 N s - 204 2.857828 22 C s 218 2.857828 23 C s - 644 2.857828 62 C s 658 2.857828 63 C s - 144 -2.805961 16 C s 158 -2.805961 17 C s - - Vector 619 Occ=0.000000D+00 E= 1.847113D+00 Symmetry=b3u - MO Center= -8.8D-09, 1.1D-11, -1.9D-14, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 2.539115 28 N s 598 -2.539115 57 N s - 232 -2.150961 24 C s 246 -2.150961 25 C s - 306 -2.161636 31 C s 320 -2.161636 32 C s - 542 2.161636 53 C s 556 2.161636 54 C s - 616 2.150961 60 C s 630 2.150961 61 C s - - Vector 620 Occ=0.000000D+00 E= 1.850491D+00 Symmetry=ag - MO Center= 7.8D-09, 7.4D-10, 1.3D-12, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.953446 42 C s 438 1.953446 43 C s - 264 1.413171 28 N s 598 1.413171 57 N s - 394 -1.361055 39 C s 408 -1.361055 40 C s - 454 -1.361055 45 C s 468 -1.361055 46 C s - 98 -1.301945 11 N s 764 -1.301945 74 N s - - Vector 621 Occ=0.000000D+00 E= 1.858599D+00 Symmetry=b3u - MO Center= -2.7D-10, -4.4D-10, 1.0D-12, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 1.521309 28 N s 598 -1.521309 57 N s - 308 -0.952117 31 C py 322 0.952117 32 C py - 544 0.952117 53 C py 558 -0.952117 54 C py - 117 -0.742775 14 C px 131 -0.742775 15 C px - 733 -0.742775 70 C px 747 -0.742775 71 C px - - Vector 622 Occ=0.000000D+00 E= 1.861107D+00 Symmetry=au - MO Center= 1.2D-08, 1.0D-11, -2.1D-12, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 341 0.494264 35 C pz 355 -0.494264 36 C pz - 513 -0.494264 49 C pz 527 0.494264 50 C pz - 309 -0.337041 31 C pz 323 0.337041 32 C pz - 545 0.337041 53 C pz 559 -0.337041 54 C pz - 373 -0.290692 37 N d 1 387 0.290692 38 N d 1 - - Vector 623 Occ=0.000000D+00 E= 1.867018D+00 Symmetry=b2u - MO Center= -7.5D-11, -1.4D-09, 5.6D-13, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 3.591766 35 C s 352 -3.591766 36 C s - 510 3.591766 49 C s 524 -3.591766 50 C s - 144 3.375226 16 C s 158 -3.375226 17 C s - 704 3.375226 68 C s 718 -3.375226 69 C s - 204 -3.214495 22 C s 218 3.214495 23 C s - - Vector 624 Occ=0.000000D+00 E= 1.874763D+00 Symmetry=b3g - MO Center= -1.1D-08, -2.7D-11, -4.3D-12, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 341 0.586527 35 C pz 355 -0.586527 36 C pz - 513 0.586527 49 C pz 527 -0.586527 50 C pz - 309 -0.414986 31 C pz 323 0.414986 32 C pz - 545 -0.414986 53 C pz 559 0.414986 54 C pz - 373 -0.242766 37 N d 1 387 0.242766 38 N d 1 - - Vector 625 Occ=0.000000D+00 E= 1.880608D+00 Symmetry=b1g - MO Center= -2.3D-11, -1.7D-09, 2.5D-12, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.393969 3 C s 24 -3.393969 4 C s - 838 -3.393969 81 C s 852 3.393969 82 C s - 204 3.371919 22 C s 218 -3.371919 23 C s - 644 -3.371919 62 C s 658 3.371919 63 C s - 395 3.211182 39 C px 409 -3.211182 40 C px - - Vector 626 Occ=0.000000D+00 E= 1.892713D+00 Symmetry=b2u - MO Center= -2.0D-11, 6.5D-10, 1.6D-12, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 3.530361 42 C s 438 -3.530361 43 C s - 306 -3.152200 31 C s 320 3.152200 32 C s - 396 3.146368 39 C py 410 3.146368 40 C py - 456 3.146368 45 C py 470 3.146368 46 C py - 542 -3.152200 53 C s 556 3.152200 54 C s - - Vector 627 Occ=0.000000D+00 E= 1.892738D+00 Symmetry=ag - MO Center= -3.7D-09, 2.3D-11, -2.3D-14, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 1.399378 16 C s 158 1.399378 17 C s - 704 1.399378 68 C s 718 1.399378 69 C s - 204 -1.343125 22 C s 218 -1.343125 23 C s - 644 -1.343125 62 C s 658 -1.343125 63 C s - 264 1.157697 28 N s 424 -1.153136 42 C s - - Vector 628 Occ=0.000000D+00 E= 1.893454D+00 Symmetry=b3u - MO Center= 4.1D-09, -4.8D-11, 2.3D-12, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 3.013179 29 C s 292 3.013179 30 C s - 570 -3.013179 55 C s 584 -3.013179 56 C s - 204 -2.552320 22 C s 218 -2.552320 23 C s - 644 2.552320 62 C s 658 2.552320 63 C s - 366 -2.115071 37 N s 380 -2.115071 38 N s - - Vector 629 Occ=0.000000D+00 E= 1.908621D+00 Symmetry=ag - MO Center= -1.6D-09, 1.2D-11, 6.6D-14, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.092683 29 C s 292 2.092683 30 C s - 570 2.092683 55 C s 584 2.092683 56 C s - 70 1.542165 9 C s 84 1.542165 10 C s - 778 1.542165 75 C s 792 1.542165 76 C s - 264 1.251839 28 N s 598 1.251839 57 N s - - Vector 630 Occ=0.000000D+00 E= 1.910364D+00 Symmetry=b3u - MO Center= -2.9D-09, -1.7D-10, 7.0D-13, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 1.799726 28 N s 598 -1.799726 57 N s - 70 1.588676 9 C s 84 1.588676 10 C s - 778 -1.588676 75 C s 792 -1.588676 76 C s - 278 1.340810 29 C s 292 1.340810 30 C s - 570 -1.340810 55 C s 584 -1.340810 56 C s - - Vector 631 Occ=0.000000D+00 E= 1.918923D+00 Symmetry=b1g - MO Center= 1.1D-11, 9.3D-10, -2.3D-13, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 4.011478 39 C py 410 4.011478 40 C py - 456 -4.011478 45 C py 470 -4.011478 46 C py - 366 3.149891 37 N s 380 -3.149891 38 N s - 482 -3.149891 47 N s 496 3.149891 48 N s - 278 2.523985 29 C s 292 -2.523985 30 C s - - Vector 632 Occ=0.000000D+00 E= 1.920666D+00 Symmetry=au - MO Center= -7.1D-10, -6.5D-10, -1.8D-12, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 397 0.441302 39 C pz 411 -0.441302 40 C pz - 457 -0.441302 45 C pz 471 0.441302 46 C pz - 431 -0.362313 42 C d 1 445 0.362313 43 C d 1 - 341 0.327733 35 C pz 355 -0.327733 36 C pz - 513 -0.327733 49 C pz 527 0.327733 50 C pz - - Vector 633 Occ=0.000000D+00 E= 1.926286D+00 Symmetry=b3u - MO Center= 5.5D-10, 1.1D-12, -2.5D-13, r^2= 8.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 2.155232 11 N s 764 -2.155232 74 N s - 176 1.496064 20 N s 190 1.496064 21 N s - 672 -1.496064 64 N s 686 -1.496064 65 N s - 233 1.036594 24 C px 247 1.036594 25 C px - 617 1.036594 60 C px 631 1.036594 61 C px - - Vector 634 Occ=0.000000D+00 E= 1.926472D+00 Symmetry=ag - MO Center= 5.6D-10, 2.1D-11, -1.1D-13, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 2.017199 11 N s 764 2.017199 74 N s - 176 1.413079 20 N s 190 1.413079 21 N s - 672 1.413079 64 N s 686 1.413079 65 N s - 116 -0.958399 14 C s 130 -0.958399 15 C s - 732 -0.958399 70 C s 746 -0.958399 71 C s - - Vector 635 Occ=0.000000D+00 E= 1.927889D+00 Symmetry=b2u - MO Center= 7.8D-08, -4.1D-09, -1.7D-12, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 2.462883 42 C s 438 -2.462883 43 C s - 396 1.831639 39 C py 410 1.831639 40 C py - 456 1.831639 45 C py 470 1.831639 46 C py - 366 -1.732580 37 N s 380 1.732580 38 N s - 482 -1.732580 47 N s 496 1.732580 48 N s - - Vector 636 Occ=0.000000D+00 E= 1.929593D+00 Symmetry=b1u - MO Center= 8.9D-08, -1.2D-10, -3.0D-13, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 309 0.313099 31 C pz 323 0.313099 32 C pz - 545 0.313099 53 C pz 559 0.313099 54 C pz - 281 -0.270349 29 C pz 295 -0.270349 30 C pz - 573 -0.270349 55 C pz 587 -0.270349 56 C pz - 235 0.245872 24 C pz 249 0.245872 25 C pz - - Vector 637 Occ=0.000000D+00 E= 1.933230D+00 Symmetry=b2g - MO Center= -8.9D-08, 6.4D-10, 2.7D-13, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 309 0.308126 31 C pz 323 0.308126 32 C pz - 545 -0.308126 53 C pz 559 -0.308126 54 C pz - 281 -0.272453 29 C pz 295 -0.272453 30 C pz - 573 0.272453 55 C pz 587 0.272453 56 C pz - 235 0.254206 24 C pz 249 0.254206 25 C pz - - Vector 638 Occ=0.000000D+00 E= 1.934220D+00 Symmetry=b1g - MO Center= -7.3D-08, 9.3D-11, -1.9D-13, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 4.474920 39 C py 410 4.474920 40 C py - 456 -4.474920 45 C py 470 -4.474920 46 C py - 425 -2.776894 42 C px 439 2.776894 43 C px - 338 -2.174036 35 C s 352 2.174036 36 C s - 510 2.174036 49 C s 524 -2.174036 50 C s - - Vector 639 Occ=0.000000D+00 E= 1.939506D+00 Symmetry=b2u - MO Center= -9.1D-12, 6.1D-10, 2.7D-13, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 4.659758 42 C s 438 -4.659758 43 C s - 366 -3.263898 37 N s 380 3.263898 38 N s - 482 -3.263898 47 N s 496 3.263898 48 N s - 339 3.220080 35 C px 353 -3.220080 36 C px - 511 -3.220080 49 C px 525 3.220080 50 C px - - Vector 640 Occ=0.000000D+00 E= 1.950265D+00 Symmetry=b1g - MO Center= -3.8D-09, 1.4D-09, -3.3D-13, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 5.068737 35 C px 353 -5.068737 36 C px - 511 5.068737 49 C px 525 -5.068737 50 C px - 338 -3.705585 35 C s 352 3.705585 36 C s - 510 3.705585 49 C s 524 -3.705585 50 C s - 366 -3.576526 37 N s 380 3.576526 38 N s - - Vector 641 Occ=0.000000D+00 E= 1.951991D+00 Symmetry=b2u - MO Center= -1.6D-11, 4.1D-10, -2.9D-14, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 178 -1.437288 20 N py 192 -1.437288 21 N py - 278 -1.434139 29 C s 292 1.434139 30 C s - 570 -1.434139 55 C s 584 1.434139 56 C s - 674 -1.437288 64 N py 688 -1.437288 65 N py - 10 1.372605 3 C s 24 -1.372605 4 C s - - Vector 642 Occ=0.000000D+00 E= 1.952710D+00 Symmetry=b1g - MO Center= -6.9D-11, 7.0D-13, 2.0D-13, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 1.294428 35 C px 353 -1.294428 36 C px - 511 1.294428 49 C px 525 -1.294428 50 C px - 10 1.258739 3 C s 24 -1.258739 4 C s - 838 -1.258739 81 C s 852 1.258739 82 C s - 366 -1.064893 37 N s 380 1.064893 38 N s - - Vector 643 Occ=0.000000D+00 E= 1.962678D+00 Symmetry=ag - MO Center= -1.2D-11, 4.9D-10, 1.1D-13, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 2.320839 28 N s 598 2.320839 57 N s - 308 -1.854062 31 C py 322 1.854062 32 C py - 366 1.860894 37 N s 380 1.860894 38 N s - 482 1.860894 47 N s 496 1.860894 48 N s - 544 -1.854062 53 C py 558 1.854062 54 C py - - Vector 644 Occ=0.000000D+00 E= 1.966768D+00 Symmetry=b3u - MO Center= -3.2D-08, -2.0D-09, -2.2D-12, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 1.801073 11 N s 764 -1.801073 74 N s - 264 -1.660035 28 N s 598 1.660035 57 N s - 366 -1.622301 37 N s 380 -1.622301 38 N s - 482 1.622301 47 N s 496 1.622301 48 N s - 117 1.539231 14 C px 131 1.539231 15 C px - - Vector 645 Occ=0.000000D+00 E= 1.970536D+00 Symmetry=b1u - MO Center= 1.7D-07, -1.3D-09, 1.5D-13, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.277465 7 C pz 59 0.277465 8 C pz - 809 0.277465 77 C pz 823 0.277465 78 C pz - 73 -0.272094 9 C pz 87 -0.272094 10 C pz - 781 -0.272094 75 C pz 795 -0.272094 76 C pz - 119 0.259314 14 C pz 133 0.259314 15 C pz - - Vector 646 Occ=0.000000D+00 E= 1.972465D+00 Symmetry=b3g - MO Center= 1.1D-08, 5.6D-10, 8.8D-12, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 397 0.559312 39 C pz 411 -0.559312 40 C pz - 457 0.559312 45 C pz 471 -0.559312 46 C pz - 427 -0.432255 42 C pz 441 0.432255 43 C pz - 429 -0.397460 42 C d -1 443 -0.397460 43 C d -1 - 369 -0.224208 37 N pz 383 0.224208 38 N pz - - Vector 647 Occ=0.000000D+00 E= 1.973700D+00 Symmetry=b2g - MO Center= -1.7D-07, -1.1D-09, -1.7D-12, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.278462 7 C pz 59 0.278462 8 C pz - 809 -0.278462 77 C pz 823 -0.278462 78 C pz - 73 -0.267165 9 C pz 87 -0.267165 10 C pz - 781 0.267165 75 C pz 795 0.267165 76 C pz - 119 0.247906 14 C pz 133 0.247906 15 C pz - - Vector 648 Occ=0.000000D+00 E= 1.977253D+00 Symmetry=ag - MO Center= 3.0D-08, 3.0D-09, -8.5D-13, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 2.546277 28 N s 598 2.546277 57 N s - 98 1.815136 11 N s 764 1.815136 74 N s - 233 -1.685101 24 C px 247 -1.685101 25 C px - 617 1.685101 60 C px 631 1.685101 61 C px - 306 -1.484237 31 C s 320 -1.484237 32 C s - - Vector 649 Occ=0.000000D+00 E= 1.981600D+00 Symmetry=b2u - MO Center= -2.7D-08, -1.2D-09, -2.9D-11, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 8.248916 42 C s 438 -8.248916 43 C s - 394 -6.594769 39 C s 408 6.594769 40 C s - 454 -6.594769 45 C s 468 6.594769 46 C s - 395 -5.297047 39 C px 409 5.297047 40 C px - 455 5.297047 45 C px 469 -5.297047 46 C px - - Vector 650 Occ=0.000000D+00 E= 1.983684D+00 Symmetry=b3u - MO Center= -7.9D-11, 4.7D-11, 5.3D-13, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 3.257612 28 N s 598 -3.257612 57 N s - 308 -1.879890 31 C py 322 1.879889 32 C py - 544 1.879889 53 C py 558 -1.879890 54 C py - 98 1.605039 11 N s 764 -1.605039 74 N s - 233 -1.466365 24 C px 247 -1.466365 25 C px - - Vector 651 Occ=0.000000D+00 E= 1.983915D+00 Symmetry=au - MO Center= -1.1D-08, 1.0D-09, -7.3D-13, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.308452 14 C pz 133 -0.308452 15 C pz - 735 -0.308452 70 C pz 749 0.308452 71 C pz - 77 0.279651 9 C d 1 91 -0.279651 10 C d 1 - 785 0.279651 75 C d 1 799 -0.279651 76 C d 1 - 73 -0.239537 9 C pz 87 0.239537 10 C pz - - Vector 652 Occ=0.000000D+00 E= 1.986829D+00 Symmetry=b3g - MO Center= 3.4D-10, 4.5D-10, 3.9D-11, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 397 0.384839 39 C pz 411 -0.384839 40 C pz - 457 0.384839 45 C pz 471 -0.384839 46 C pz - 427 -0.299474 42 C pz 441 0.299474 43 C pz - 429 -0.278825 42 C d -1 443 -0.278825 43 C d -1 - 119 0.264523 14 C pz 133 -0.264523 15 C pz - - Vector 653 Occ=0.000000D+00 E= 1.988194D+00 Symmetry=b1g - MO Center= 2.9D-08, 3.5D-10, 6.6D-13, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.426215 3 C s 24 -1.426215 4 C s - 838 -1.426215 81 C s 852 1.426215 82 C s - 338 -1.279825 35 C s 352 1.279825 36 C s - 510 1.279825 49 C s 524 -1.279825 50 C s - 366 1.183000 37 N s 380 -1.183000 38 N s - - Vector 654 Occ=0.000000D+00 E= 1.988838D+00 Symmetry=b2u - MO Center= 4.1D-12, 1.8D-11, -6.8D-12, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 -7.170409 42 C s 438 7.170409 43 C s - 394 6.911403 39 C s 408 -6.911403 40 C s - 454 6.911403 45 C s 468 -6.911403 46 C s - 426 -4.589687 42 C py 440 -4.589687 43 C py - 395 4.105155 39 C px 409 -4.105155 40 C px - - Vector 655 Occ=0.000000D+00 E= 2.007072D+00 Symmetry=b2u - MO Center= 2.4D-07, 1.4D-09, -4.6D-12, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 2.479517 39 C s 408 -2.479517 40 C s - 454 2.479518 45 C s 468 -2.479518 46 C s - 424 -2.352117 42 C s 438 2.352117 43 C s - 278 -2.187944 29 C s 292 2.187944 30 C s - 570 -2.187944 55 C s 584 2.187944 56 C s - - Vector 656 Occ=0.000000D+00 E= 2.010385D+00 Symmetry=b1g - MO Center= -2.4D-07, 2.1D-09, -2.2D-13, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.130469 29 C s 292 -2.130469 30 C s - 570 -2.130469 55 C s 584 2.130469 56 C s - 308 1.782073 31 C py 322 1.782073 32 C py - 544 -1.782073 53 C py 558 -1.782073 54 C py - 10 -1.759317 3 C s 24 1.759317 4 C s - - Vector 657 Occ=0.000000D+00 E= 2.032526D+00 Symmetry=b1u - MO Center= 3.1D-08, 8.2D-10, -3.6D-11, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 429 0.258745 42 C d -1 443 -0.258745 43 C d -1 - 235 -0.230807 24 C pz 249 -0.230807 25 C pz - 619 -0.230807 60 C pz 633 -0.230807 61 C pz - 285 0.227076 29 C d 1 299 0.227076 30 C d 1 - 577 -0.227076 55 C d 1 591 -0.227076 56 C d 1 - - Vector 658 Occ=0.000000D+00 E= 2.034360D+00 Symmetry=ag - MO Center= 4.7D-08, -3.4D-10, 4.6D-11, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 1.347704 37 N s 380 1.347704 38 N s - 482 1.347704 47 N s 496 1.347704 48 N s - 264 1.291164 28 N s 598 1.291164 57 N s - 308 -1.157871 31 C py 322 1.157871 32 C py - 544 -1.157871 53 C py 558 1.157871 54 C py - - Vector 659 Occ=0.000000D+00 E= 2.038579D+00 Symmetry=b3u - MO Center= 3.7D-07, -1.8D-09, 2.9D-11, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 1.721482 11 N s 764 -1.721482 74 N s - 71 1.389146 9 C px 85 1.389146 10 C px - 779 1.389146 75 C px 793 1.389146 76 C px - 117 1.343482 14 C px 131 1.343482 15 C px - 733 1.343482 70 C px 747 1.343482 71 C px - - Vector 660 Occ=0.000000D+00 E= 2.040078D+00 Symmetry=ag - MO Center= -4.1D-07, -2.6D-09, -6.8D-12, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 1.461289 11 N s 764 1.461289 74 N s - 117 1.368739 14 C px 131 1.368739 15 C px - 733 -1.368739 70 C px 747 -1.368739 71 C px - 71 1.267424 9 C px 85 1.267424 10 C px - 779 -1.267424 75 C px 793 -1.267424 76 C px - - Vector 661 Occ=0.000000D+00 E= 2.040099D+00 Symmetry=b2g - MO Center= -2.1D-08, 1.2D-09, -2.4D-11, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 0.233575 11 N d 1 771 0.233575 74 N d 1 - 181 0.224249 20 N d -1 195 -0.224249 21 N d -1 - 677 -0.224249 64 N d -1 691 0.224249 65 N d -1 - 235 0.220564 24 C pz 249 0.220564 25 C pz - 285 -0.219663 29 C d 1 299 -0.219663 30 C d 1 - - Vector 662 Occ=0.000000D+00 E= 2.056158D+00 Symmetry=b3u - MO Center= 2.2D-07, -7.0D-10, 2.4D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 1.600522 11 N s 764 -1.600522 74 N s - 264 -1.430874 28 N s 598 1.430874 57 N s - 42 -1.070086 7 C s 56 -1.070086 8 C s - 806 1.070086 77 C s 820 1.070086 78 C s - 177 -0.798250 20 N px 191 -0.798250 21 N px - - Vector 663 Occ=0.000000D+00 E= 2.057967D+00 Symmetry=ag - MO Center= -1.9D-07, 1.1D-09, -2.0D-12, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 1.471257 28 N s 598 1.471257 57 N s - 98 -1.187601 11 N s 764 -1.187601 74 N s - 306 -0.888439 31 C s 320 -0.888439 32 C s - 542 -0.888439 53 C s 556 -0.888439 54 C s - 232 -0.772441 24 C s 246 -0.772441 25 C s - - Vector 664 Occ=0.000000D+00 E= 2.058076D+00 Symmetry=b3g - MO Center= -1.5D-11, -4.9D-10, -1.2D-12, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 285 -0.263068 29 C d 1 299 0.263068 30 C d 1 - 577 0.263068 55 C d 1 591 -0.263068 56 C d 1 - 235 0.256779 24 C pz 249 -0.256779 25 C pz - 619 0.256779 60 C pz 633 -0.256779 61 C pz - 209 -0.216734 22 C d -1 223 -0.216734 23 C d -1 - - Vector 665 Occ=0.000000D+00 E= 2.058488D+00 Symmetry=au - MO Center= -6.1D-10, -1.8D-09, 2.0D-12, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 285 -0.264680 29 C d 1 299 0.264680 30 C d 1 - 577 -0.264680 55 C d 1 591 0.264680 56 C d 1 - 235 0.258747 24 C pz 249 -0.258747 25 C pz - 619 -0.258747 60 C pz 633 0.258747 61 C pz - 209 -0.217722 22 C d -1 223 -0.217722 23 C d -1 - - Vector 666 Occ=0.000000D+00 E= 2.058568D+00 Symmetry=b1u - MO Center= -6.4D-09, 4.4D-10, 2.6D-13, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 429 0.376674 42 C d -1 443 -0.376674 43 C d -1 - 427 0.249996 42 C pz 441 0.249996 43 C pz - 271 -0.215080 28 N d 1 605 0.215080 57 N d 1 - 267 0.212132 28 N pz 601 0.212132 57 N pz - 283 0.205002 29 C d -1 297 -0.205002 30 C d -1 - - Vector 667 Occ=0.000000D+00 E= 2.060942D+00 Symmetry=b3u - MO Center= -5.0D-09, 1.8D-11, -2.1D-12, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 1.087941 20 N s 190 1.087941 21 N s - 233 1.084517 24 C px 247 1.084517 25 C px - 617 1.084517 60 C px 631 1.084517 61 C px - 672 -1.087941 64 N s 686 -1.087941 65 N s - 204 0.982627 22 C s 218 0.982627 23 C s - - Vector 668 Occ=0.000000D+00 E= 2.061023D+00 Symmetry=b2u - MO Center= -1.4D-11, 2.1D-09, -3.5D-12, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 4.785310 42 C s 438 -4.785310 43 C s - 395 -3.333142 39 C px 409 3.333142 40 C px - 455 3.333142 45 C px 469 -3.333142 46 C px - 394 -3.225940 39 C s 408 3.225940 40 C s - 454 -3.225940 45 C s 468 3.225940 46 C s - - Vector 669 Occ=0.000000D+00 E= 2.064916D+00 Symmetry=b1g - MO Center= -1.3D-09, 2.0D-09, -1.0D-12, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 3.118527 35 C px 353 -3.118527 36 C px - 511 3.118527 49 C px 525 -3.118527 50 C px - 307 2.692087 31 C px 321 -2.692087 32 C px - 543 2.692087 53 C px 557 -2.692087 54 C px - 338 -2.648277 35 C s 352 2.648277 36 C s - - Vector 670 Occ=0.000000D+00 E= 2.072314D+00 Symmetry=ag - MO Center= -1.3D-08, -7.1D-11, -3.6D-14, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 1.373262 11 N s 764 1.373262 74 N s - 204 1.136828 22 C s 218 1.136828 23 C s - 644 1.136828 62 C s 658 1.136828 63 C s - 42 -1.061291 7 C s 56 -1.061291 8 C s - 806 -1.061291 77 C s 820 -1.061291 78 C s - - Vector 671 Occ=0.000000D+00 E= 2.081103D+00 Symmetry=b2u - MO Center= 4.9D-13, -7.8D-10, -5.4D-13, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 -5.070248 42 C s 438 5.070248 43 C s - 394 4.754174 39 C s 408 -4.754174 40 C s - 454 4.754174 45 C s 468 -4.754174 46 C s - 426 -3.594067 42 C py 440 -3.594067 43 C py - 395 3.360722 39 C px 409 -3.360722 40 C px - - Vector 672 Occ=0.000000D+00 E= 2.091656D+00 Symmetry=ag - MO Center= 1.4D-09, -4.1D-10, -8.2D-14, r^2= 9.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 1.458502 16 C s 158 1.458502 17 C s - 704 1.458502 68 C s 718 1.458502 69 C s - 118 1.094716 14 C py 132 -1.094716 15 C py - 734 1.094716 70 C py 748 -1.094716 71 C py - 278 1.048104 29 C s 292 1.048104 30 C s - - Vector 673 Occ=0.000000D+00 E= 2.092021D+00 Symmetry=b3u - MO Center= -1.1D-08, -7.2D-12, -6.1D-13, r^2= 9.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 1.450577 16 C s 158 1.450577 17 C s - 704 -1.450577 68 C s 718 -1.450577 69 C s - 118 1.144601 14 C py 132 -1.144601 15 C py - 734 -1.144601 70 C py 748 1.144601 71 C py - 117 -1.037001 14 C px 131 -1.037001 15 C px - - Vector 674 Occ=0.000000D+00 E= 2.097202D+00 Symmetry=b3u - MO Center= 6.7D-08, 5.3D-09, 1.5D-12, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 0.718408 20 N s 190 0.718408 21 N s - 672 -0.718408 64 N s 686 -0.718408 65 N s - 204 0.667067 22 C s 218 0.667067 23 C s - 644 -0.667067 62 C s 658 -0.667067 63 C s - 338 -0.627962 35 C s 352 -0.627962 36 C s - - Vector 675 Occ=0.000000D+00 E= 2.099778D+00 Symmetry=b1g - MO Center= -3.1D-10, -5.4D-09, 4.9D-13, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 -2.869705 31 C s 320 2.869705 32 C s - 542 2.869705 53 C s 556 -2.869705 54 C s - 278 2.634530 29 C s 292 -2.634530 30 C s - 570 -2.634530 55 C s 584 2.634530 56 C s - 339 -2.554430 35 C px 353 2.554430 36 C px - - Vector 676 Occ=0.000000D+00 E= 2.100658D+00 Symmetry=ag - MO Center= -5.1D-08, 3.6D-09, -1.0D-12, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 1.272346 35 C s 352 1.272346 36 C s - 510 1.272346 49 C s 524 1.272346 50 C s - 98 0.847402 11 N s 764 0.847402 74 N s - 278 0.800355 29 C s 292 0.800355 30 C s - 570 0.800355 55 C s 584 0.800355 56 C s - - Vector 677 Occ=0.000000D+00 E= 2.104340D+00 Symmetry=b2u - MO Center= -1.9D-11, -3.9D-09, 1.0D-12, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 2.631125 42 C s 438 -2.631125 43 C s - 306 -2.594894 31 C s 320 2.594894 32 C s - 542 -2.594894 53 C s 556 2.594894 54 C s - 278 2.576115 29 C s 292 -2.576115 30 C s - 570 2.576115 55 C s 584 -2.576115 56 C s - - Vector 678 Occ=0.000000D+00 E= 2.106046D+00 Symmetry=b2g - MO Center= 3.3D-07, 3.9D-09, -2.2D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 0.220331 11 N d 1 771 0.220331 74 N d 1 - 77 0.219152 9 C d 1 91 0.219152 10 C d 1 - 183 -0.218239 20 N d 1 197 -0.218239 21 N d 1 - 679 -0.218239 64 N d 1 693 -0.218239 65 N d 1 - 785 0.219152 75 C d 1 799 0.219152 76 C d 1 - - Vector 679 Occ=0.000000D+00 E= 2.107772D+00 Symmetry=b1u - MO Center= -3.3D-07, 3.0D-09, 6.4D-13, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 183 -0.225873 20 N d 1 197 -0.225873 21 N d 1 - 679 0.225873 64 N d 1 693 0.225873 65 N d 1 - 105 0.214096 11 N d 1 771 -0.214096 74 N d 1 - 149 -0.209793 16 C d -1 163 0.209793 17 C d -1 - 709 -0.209793 68 C d -1 723 0.209793 69 C d -1 - - Vector 680 Occ=0.000000D+00 E= 2.110595D+00 Symmetry=b3u - MO Center= -5.5D-09, -1.7D-11, -7.2D-13, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 1.536082 11 N s 764 -1.536082 74 N s - 264 1.315172 28 N s 598 -1.315172 57 N s - 279 -0.951356 29 C px 293 -0.951356 30 C px - 571 -0.951356 55 C px 585 -0.951356 56 C px - 117 0.886458 14 C px 131 0.886458 15 C px - - Vector 681 Occ=0.000000D+00 E= 2.122790D+00 Symmetry=b3g - MO Center= 2.3D-10, -3.1D-09, 1.9D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 0.315773 11 N d -1 769 0.315773 74 N d -1 - 17 0.265291 3 C d 1 31 -0.265291 4 C d 1 - 845 -0.265291 81 C d 1 859 0.265291 82 C d 1 - 75 -0.244044 9 C d -1 89 -0.244044 10 C d -1 - 783 -0.244044 75 C d -1 797 -0.244044 76 C d -1 - - Vector 682 Occ=0.000000D+00 E= 2.123025D+00 Symmetry=au - MO Center= -1.6D-11, -3.0D-09, -5.1D-14, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 0.315951 11 N d -1 769 -0.315951 74 N d -1 - 17 0.265149 3 C d 1 31 -0.265149 4 C d 1 - 845 0.265149 81 C d 1 859 -0.265149 82 C d 1 - 75 -0.243719 9 C d -1 89 -0.243719 10 C d -1 - 783 0.243719 75 C d -1 797 0.243719 76 C d -1 - - Vector 683 Occ=0.000000D+00 E= 2.125961D+00 Symmetry=ag - MO Center= -8.6D-09, 2.8D-10, -3.8D-13, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 1.204933 28 N s 598 1.204933 57 N s - 98 1.173594 11 N s 764 1.173594 74 N s - 424 -1.070807 42 C s 438 -1.070807 43 C s - 117 0.967557 14 C px 131 0.967557 15 C px - 733 -0.967557 70 C px 747 -0.967557 71 C px - - Vector 684 Occ=0.000000D+00 E= 2.142427D+00 Symmetry=b2g - MO Center= 1.8D-09, 8.3D-11, -2.1D-12, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 313 0.290853 31 C d 1 327 0.290853 32 C d 1 - 549 0.290853 53 C d 1 563 0.290853 54 C d 1 - 371 -0.271232 37 N d -1 385 0.271232 38 N d -1 - 487 0.271232 47 N d -1 501 -0.271232 48 N d -1 - 283 -0.235283 29 C d -1 297 0.235283 30 C d -1 - - Vector 685 Occ=0.000000D+00 E= 2.159658D+00 Symmetry=b1g - MO Center= 4.4D-09, 7.5D-09, 1.8D-13, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 1.450794 39 C py 410 1.450794 40 C py - 456 -1.450794 45 C py 470 -1.450794 46 C py - 340 -1.042814 35 C py 354 -1.042814 36 C py - 512 1.042814 49 C py 526 1.042814 50 C py - 425 -0.952010 42 C px 439 0.952010 43 C px - - Vector 686 Occ=0.000000D+00 E= 2.166310D+00 Symmetry=b3u - MO Center= -1.8D-09, -7.4D-09, 3.7D-13, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 1.721534 37 N s 380 1.721534 38 N s - 482 -1.721534 47 N s 496 -1.721534 48 N s - 264 1.237286 28 N s 598 -1.237286 57 N s - 338 -1.180258 35 C s 352 -1.180258 36 C s - 510 1.180258 49 C s 524 1.180258 50 C s - - Vector 687 Occ=0.000000D+00 E= 2.173659D+00 Symmetry=b2u - MO Center= -1.7D-08, 2.2D-09, 3.8D-14, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.421602 42 C s 438 -1.421602 43 C s - 395 -1.040331 39 C px 409 1.040331 40 C px - 455 1.040331 45 C px 469 -1.040331 46 C px - 366 -0.869446 37 N s 380 0.869446 38 N s - 482 -0.869446 47 N s 496 0.869446 48 N s - - Vector 688 Occ=0.000000D+00 E= 2.176951D+00 Symmetry=b1g - MO Center= 3.3D-08, 1.6D-09, 3.0D-13, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 1.199993 37 N s 380 -1.199993 38 N s - 482 -1.199993 47 N s 496 1.199993 48 N s - 278 1.091326 29 C s 292 -1.091326 30 C s - 570 -1.091326 55 C s 584 1.091326 56 C s - 306 -1.053441 31 C s 320 1.053441 32 C s - - Vector 689 Occ=0.000000D+00 E= 2.184929D+00 Symmetry=b2u - MO Center= -2.5D-08, -7.7D-11, 1.5D-13, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 -1.478633 31 C s 320 1.478633 32 C s - 542 -1.478633 53 C s 556 1.478633 54 C s - 278 1.366883 29 C s 292 -1.366883 30 C s - 570 1.366883 55 C s 584 -1.366883 56 C s - 339 -1.318857 35 C px 353 1.318857 36 C px - - Vector 690 Occ=0.000000D+00 E= 2.185886D+00 Symmetry=b1g - MO Center= 1.6D-09, -6.0D-10, 5.8D-15, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 0.814172 31 C s 320 -0.814172 32 C s - 339 0.816584 35 C px 353 -0.816584 36 C px - 511 0.816584 49 C px 525 -0.816584 50 C px - 542 -0.814172 53 C s 556 0.814172 54 C s - 10 0.797964 3 C s 24 -0.797964 4 C s - - Vector 691 Occ=0.000000D+00 E= 2.187119D+00 Symmetry=b3u - MO Center= 4.5D-08, -2.6D-09, 4.1D-13, r^2= 8.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 1.033576 24 C px 247 1.033576 25 C px - 617 1.033576 60 C px 631 1.033576 61 C px - 176 0.834193 20 N s 190 0.834193 21 N s - 672 -0.834193 64 N s 686 -0.834193 65 N s - 178 -0.634925 20 N py 192 0.634925 21 N py - - Vector 692 Occ=0.000000D+00 E= 2.190650D+00 Symmetry=ag - MO Center= -4.7D-08, -2.6D-09, -1.7D-12, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 0.956599 24 C px 247 0.956599 25 C px - 617 -0.956599 60 C px 631 -0.956599 61 C px - 176 0.929017 20 N s 190 0.929017 21 N s - 672 0.929017 64 N s 686 0.929017 65 N s - 178 -0.702275 20 N py 192 0.702275 21 N py - - Vector 693 Occ=0.000000D+00 E= 2.192089D+00 Symmetry=b3g - MO Center= 5.1D-08, -1.8D-10, -3.6D-13, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 0.262846 28 N d -1 603 0.262846 57 N d -1 - 283 -0.234728 29 C d -1 297 -0.234728 30 C d -1 - 575 -0.234728 55 C d -1 589 -0.234728 56 C d -1 - 345 -0.185446 35 C d 1 359 0.185446 36 C d 1 - 429 -0.184714 42 C d -1 443 -0.184714 43 C d -1 - - Vector 694 Occ=0.000000D+00 E= 2.195793D+00 Symmetry=au - MO Center= -5.1D-08, -4.2D-10, -2.6D-12, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 0.285850 28 N d -1 603 -0.285850 57 N d -1 - 343 0.238771 35 C d -1 357 0.238771 36 C d -1 - 515 -0.238771 49 C d -1 529 -0.238771 50 C d -1 - 283 -0.219323 29 C d -1 297 -0.219323 30 C d -1 - 575 0.219323 55 C d -1 589 0.219323 56 C d -1 - - Vector 695 Occ=0.000000D+00 E= 2.196908D+00 Symmetry=b1u - MO Center= -7.1D-10, -4.5D-10, 1.4D-12, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 313 0.335796 31 C d 1 327 0.335796 32 C d 1 - 549 -0.335796 53 C d 1 563 -0.335796 54 C d 1 - 429 0.224296 42 C d -1 443 -0.224296 43 C d -1 - 373 -0.174768 37 N d 1 387 -0.174768 38 N d 1 - 489 0.174768 47 N d 1 503 0.174768 48 N d 1 - - Vector 696 Occ=0.000000D+00 E= 2.224891D+00 Symmetry=b1g - MO Center= -1.1D-10, 2.1D-09, 1.6D-12, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 178 1.361001 20 N py 192 1.361001 21 N py - 233 -1.354436 24 C px 247 1.354436 25 C px - 617 -1.354436 60 C px 631 1.354436 61 C px - 674 -1.361001 64 N py 688 -1.361001 65 N py - 176 -0.985693 20 N s 190 0.985693 21 N s - - Vector 697 Occ=0.000000D+00 E= 2.224896D+00 Symmetry=b2u - MO Center= -9.2D-10, 2.5D-09, 2.2D-12, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 -1.370480 24 C px 247 1.370480 25 C px - 617 1.370480 60 C px 631 -1.370480 61 C px - 178 1.351952 20 N py 192 1.351952 21 N py - 674 1.351952 64 N py 688 1.351952 65 N py - 176 -0.972064 20 N s 190 0.972064 21 N s - - Vector 698 Occ=0.000000D+00 E= 2.234024D+00 Symmetry=b3u - MO Center= 2.4D-07, -1.9D-09, 3.7D-13, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 117 0.803938 14 C px 131 0.803938 15 C px - 733 0.803938 70 C px 747 0.803938 71 C px - 339 -0.688108 35 C px 353 -0.688108 36 C px - 511 -0.688108 49 C px 525 -0.688108 50 C px - 232 0.648839 24 C s 246 0.648839 25 C s - - Vector 699 Occ=0.000000D+00 E= 2.237084D+00 Symmetry=ag - MO Center= -2.4D-07, -5.9D-10, 8.9D-13, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 2.164367 42 C s 438 2.164367 43 C s - 306 -0.995857 31 C s 320 -0.995857 32 C s - 542 -0.995857 53 C s 556 -0.995857 54 C s - 264 -0.962122 28 N s 598 -0.962122 57 N s - 307 -0.945354 31 C px 321 -0.945354 32 C px - - Vector 700 Occ=0.000000D+00 E= 2.264975D+00 Symmetry=b2g - MO Center= 4.0D-08, -1.6D-08, 1.1D-12, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.267283 14 C d -1 135 -0.267283 15 C d -1 - 737 -0.267283 70 C d -1 751 0.267283 71 C d -1 - 49 0.247970 7 C d 1 63 0.247970 8 C d 1 - 813 0.247970 77 C d 1 827 0.247970 78 C d 1 - 237 0.232689 24 C d -1 251 -0.232689 25 C d -1 - - Vector 701 Occ=0.000000D+00 E= 2.266629D+00 Symmetry=au - MO Center= 3.3D-08, 1.5D-08, 5.7D-13, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 343 0.284288 35 C d -1 357 0.284288 36 C d -1 - 515 -0.284288 49 C d -1 529 -0.284288 50 C d -1 - 237 0.226491 24 C d -1 251 0.226491 25 C d -1 - 621 -0.226491 60 C d -1 635 -0.226491 61 C d -1 - 121 0.210946 14 C d -1 135 0.210946 15 C d -1 - - Vector 702 Occ=0.000000D+00 E= 2.268960D+00 Symmetry=b2u - MO Center= 9.6D-10, -2.4D-10, -9.3D-14, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.601978 29 C s 292 -2.601978 30 C s - 570 2.601978 55 C s 584 -2.601978 56 C s - 306 -2.236175 31 C s 320 2.236175 32 C s - 542 -2.236175 53 C s 556 2.236175 54 C s - 340 -1.284569 35 C py 354 -1.284569 36 C py - - Vector 703 Occ=0.000000D+00 E= 2.273594D+00 Symmetry=b1g - MO Center= -1.8D-10, 1.9D-09, -1.5D-12, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.235845 29 C s 292 -2.235845 30 C s - 570 -2.235845 55 C s 584 2.235845 56 C s - 306 -1.875320 31 C s 320 1.875320 32 C s - 542 1.875320 53 C s 556 -1.875320 54 C s - 44 1.091276 7 C py 58 1.091276 8 C py - - Vector 704 Occ=0.000000D+00 E= 2.274208D+00 Symmetry=b1u - MO Center= -3.9D-08, -7.7D-09, 5.5D-13, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.280543 7 C d 1 63 0.280543 8 C d 1 - 813 -0.280543 77 C d 1 827 -0.280543 78 C d 1 - 121 0.256117 14 C d -1 135 -0.256117 15 C d -1 - 737 0.256117 70 C d -1 751 -0.256117 71 C d -1 - 237 0.193456 24 C d -1 251 -0.193456 25 C d -1 - - Vector 705 Occ=0.000000D+00 E= 2.277684D+00 Symmetry=b3g - MO Center= -3.2D-08, 7.5D-09, -1.2D-12, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.247630 14 C d -1 135 0.247630 15 C d -1 - 237 0.248449 24 C d -1 251 0.248449 25 C d -1 - 621 0.248449 60 C d -1 635 0.248449 61 C d -1 - 737 0.247630 70 C d -1 751 0.247630 71 C d -1 - 343 0.236859 35 C d -1 357 0.236859 36 C d -1 - - Vector 706 Occ=0.000000D+00 E= 2.283222D+00 Symmetry=b3u - MO Center= 3.7D-10, -7.6D-11, 1.2D-12, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 1.700811 31 C s 320 1.700811 32 C s - 542 -1.700811 53 C s 556 -1.700811 54 C s - 339 0.892686 35 C px 353 0.892686 36 C px - 511 0.892686 49 C px 525 0.892686 50 C px - 278 -0.813026 29 C s 292 -0.813026 30 C s - - Vector 707 Occ=0.000000D+00 E= 2.301745D+00 Symmetry=b3g - MO Center= 1.4D-08, -7.1D-11, 2.1D-14, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 399 0.389046 39 C d -1 413 0.389046 40 C d -1 - 459 0.389046 45 C d -1 473 0.389046 46 C d -1 - 343 0.294748 35 C d -1 357 0.294748 36 C d -1 - 515 0.294748 49 C d -1 529 0.294748 50 C d -1 - 269 0.153318 28 N d -1 603 0.153318 57 N d -1 - - Vector 708 Occ=0.000000D+00 E= 2.304533D+00 Symmetry=ag - MO Center= -2.6D-07, -4.4D-09, 5.7D-13, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.792441 42 C s 438 1.792441 43 C s - 70 1.365586 9 C s 84 1.365586 10 C s - 778 1.365586 75 C s 792 1.365586 76 C s - 306 -1.153804 31 C s 320 -1.153804 32 C s - 542 -1.153804 53 C s 556 -1.153804 54 C s - - Vector 709 Occ=0.000000D+00 E= 2.306018D+00 Symmetry=b3u - MO Center= 2.7D-07, -6.7D-10, 2.4D-15, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 2.106733 9 C s 84 2.106733 10 C s - 778 -2.106733 75 C s 792 -2.106733 76 C s - 233 1.616313 24 C px 247 1.616313 25 C px - 617 1.616313 60 C px 631 1.616313 61 C px - 278 -1.565850 29 C s 292 -1.565850 30 C s - - Vector 710 Occ=0.000000D+00 E= 2.311844D+00 Symmetry=au - MO Center= -8.8D-09, -9.8D-10, -7.3D-13, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 183 0.233927 20 N d 1 197 -0.233927 21 N d 1 - 679 0.233927 64 N d 1 693 -0.233927 65 N d 1 - 121 -0.205396 14 C d -1 135 -0.205396 15 C d -1 - 737 0.205396 70 C d -1 751 0.205396 71 C d -1 - 211 0.190092 22 C d 1 225 -0.190092 23 C d 1 - - Vector 711 Occ=0.000000D+00 E= 2.312881D+00 Symmetry=ag - MO Center= -6.9D-09, -7.4D-10, 1.7D-13, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.508886 29 C s 292 2.508886 30 C s - 570 2.508886 55 C s 584 2.508886 56 C s - 70 -2.272801 9 C s 84 -2.272801 10 C s - 778 -2.272801 75 C s 792 -2.272801 76 C s - 306 -1.767430 31 C s 320 -1.767430 32 C s - - Vector 712 Occ=0.000000D+00 E= 2.317490D+00 Symmetry=b2g - MO Center= 7.4D-09, 3.9D-11, -3.4D-12, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 431 0.323264 42 C d 1 445 0.323264 43 C d 1 - 49 0.259179 7 C d 1 63 0.259179 8 C d 1 - 813 0.259179 77 C d 1 827 0.259179 78 C d 1 - 313 0.222660 31 C d 1 327 0.222660 32 C d 1 - 549 0.222660 53 C d 1 563 0.222660 54 C d 1 - - Vector 713 Occ=0.000000D+00 E= 2.324354D+00 Symmetry=b3u - MO Center= 5.0D-10, 8.4D-10, 3.4D-13, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.389668 29 C s 292 2.389668 30 C s - 570 -2.389668 55 C s 584 -2.389668 56 C s - 70 -1.944113 9 C s 84 -1.944113 10 C s - 778 1.944113 75 C s 792 1.944113 76 C s - 117 -1.418559 14 C px 131 -1.418559 15 C px - - Vector 714 Occ=0.000000D+00 E= 2.332605D+00 Symmetry=b3g - MO Center= 3.4D-09, -4.4D-09, -1.4D-12, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 183 0.259847 20 N d 1 197 -0.259847 21 N d 1 - 679 -0.259847 64 N d 1 693 0.259847 65 N d 1 - 399 -0.247406 39 C d -1 413 -0.247406 40 C d -1 - 459 -0.247406 45 C d -1 473 -0.247406 46 C d -1 - 151 0.240538 16 C d 1 165 -0.240538 17 C d 1 - - Vector 715 Occ=0.000000D+00 E= 2.335588D+00 Symmetry=b1u - MO Center= 9.6D-08, 1.6D-10, -1.4D-12, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.350253 7 C d 1 63 0.350253 8 C d 1 - 813 -0.350253 77 C d 1 827 -0.350253 78 C d 1 - 105 0.247226 11 N d 1 771 -0.247226 74 N d 1 - 237 -0.215902 24 C d -1 251 0.215902 25 C d -1 - 621 -0.215902 60 C d -1 635 0.215902 61 C d -1 - - Vector 716 Occ=0.000000D+00 E= 2.335877D+00 Symmetry=ag - MO Center= 5.4D-10, 2.7D-10, -1.1D-13, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.474488 29 C s 292 1.474488 30 C s - 570 1.474488 55 C s 584 1.474488 56 C s - 308 1.180006 31 C py 322 -1.180006 32 C py - 544 1.180006 53 C py 558 -1.180006 54 C py - 264 -1.124275 28 N s 598 -1.124275 57 N s - - Vector 717 Occ=0.000000D+00 E= 2.339481D+00 Symmetry=b2g - MO Center= 6.5D-09, 8.2D-10, -4.1D-13, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.227821 16 C d 1 165 0.227821 17 C d 1 - 711 0.227821 68 C d 1 725 0.227821 69 C d 1 - 271 0.219256 28 N d 1 605 0.219256 57 N d 1 - 49 -0.201344 7 C d 1 63 -0.201344 8 C d 1 - 813 -0.201344 77 C d 1 827 -0.201344 78 C d 1 - - Vector 718 Occ=0.000000D+00 E= 2.341454D+00 Symmetry=b1u - MO Center= 4.6D-08, 5.0D-09, -5.9D-13, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 211 0.314546 22 C d 1 225 0.314546 23 C d 1 - 651 -0.314546 62 C d 1 665 -0.314546 63 C d 1 - 151 0.307350 16 C d 1 165 0.307350 17 C d 1 - 711 -0.307350 68 C d 1 725 -0.307350 69 C d 1 - 183 0.282765 20 N d 1 197 0.282765 21 N d 1 - - Vector 719 Occ=0.000000D+00 E= 2.342884D+00 Symmetry=b2g - MO Center= -1.6D-07, 3.9D-10, -1.9D-12, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 211 0.265678 22 C d 1 225 0.265678 23 C d 1 - 651 0.265678 62 C d 1 665 0.265678 63 C d 1 - 105 0.226453 11 N d 1 771 0.226453 74 N d 1 - 151 0.220029 16 C d 1 165 0.220029 17 C d 1 - 711 0.220029 68 C d 1 725 0.220029 69 C d 1 - - Vector 720 Occ=0.000000D+00 E= 2.343948D+00 Symmetry=b2u - MO Center= -7.1D-12, 7.3D-10, 7.7D-13, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 2.365967 9 C s 84 -2.365967 10 C s - 278 -2.360649 29 C s 292 2.360649 30 C s - 570 -2.360649 55 C s 584 2.360649 56 C s - 778 2.365967 75 C s 792 -2.365967 76 C s - 117 1.341347 14 C px 131 -1.341347 15 C px - - Vector 721 Occ=0.000000D+00 E= 2.344135D+00 Symmetry=b1g - MO Center= 1.1D-10, -1.3D-10, 1.8D-13, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 -2.668733 29 C s 292 2.668733 30 C s - 570 2.668733 55 C s 584 -2.668733 56 C s - 70 2.431492 9 C s 84 -2.431492 10 C s - 778 -2.431492 75 C s 792 2.431492 76 C s - 233 1.392694 24 C px 247 -1.392694 25 C px - - Vector 722 Occ=0.000000D+00 E= 2.355637D+00 Symmetry=b2u - MO Center= -2.9D-11, 3.3D-09, -4.0D-13, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 3.306697 9 C s 84 -3.306697 10 C s - 778 3.306697 75 C s 792 -3.306697 76 C s - 44 2.235984 7 C py 58 2.235984 8 C py - 808 2.235984 77 C py 822 2.235984 78 C py - 72 1.332036 9 C py 86 1.332036 10 C py - - Vector 723 Occ=0.000000D+00 E= 2.357172D+00 Symmetry=b1g - MO Center= -1.8D-10, -3.9D-10, 2.9D-13, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 3.338626 9 C s 84 -3.338626 10 C s - 778 -3.338626 75 C s 792 3.338626 76 C s - 44 2.216383 7 C py 58 2.216383 8 C py - 808 -2.216383 77 C py 822 -2.216383 78 C py - 339 1.388711 35 C px 353 -1.388711 36 C px - - Vector 724 Occ=0.000000D+00 E= 2.357815D+00 Symmetry=au - MO Center= 9.8D-10, -2.8D-10, -1.2D-14, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.249153 16 C d 1 165 -0.249153 17 C d 1 - 711 0.249153 68 C d 1 725 -0.249153 69 C d 1 - 103 -0.215314 11 N d -1 769 0.215314 74 N d -1 - 211 0.189458 22 C d 1 225 -0.189458 23 C d 1 - 651 0.189458 62 C d 1 665 -0.189458 63 C d 1 - - Vector 725 Occ=0.000000D+00 E= 2.369292D+00 Symmetry=ag - MO Center= 9.8D-10, 2.1D-11, 1.5D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 1.683787 9 C s 84 1.683787 10 C s - 778 1.683787 75 C s 792 1.683787 76 C s - 278 1.663874 29 C s 292 1.663874 30 C s - 570 1.663874 55 C s 584 1.663874 56 C s - 71 1.173298 9 C px 85 1.173298 10 C px - - Vector 726 Occ=0.000000D+00 E= 2.369517D+00 Symmetry=b3u - MO Center= -6.1D-10, -1.5D-10, 1.9D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 1.679589 9 C s 84 1.679589 10 C s - 278 1.677349 29 C s 292 1.677349 30 C s - 570 -1.677349 55 C s 584 -1.677349 56 C s - 778 -1.679589 75 C s 792 -1.679589 76 C s - 71 1.171350 9 C px 85 1.171350 10 C px - - Vector 727 Occ=0.000000D+00 E= 2.376998D+00 Symmetry=b3g - MO Center= 1.0D-07, -3.9D-11, -5.5D-13, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.403652 3 C d -1 29 0.403652 4 C d -1 - 843 0.403652 81 C d -1 857 0.403652 82 C d -1 - 103 0.338125 11 N d -1 769 0.338125 74 N d -1 - 47 0.209768 7 C d -1 61 0.209768 8 C d -1 - 811 0.209768 77 C d -1 825 0.209768 78 C d -1 - - Vector 728 Occ=0.000000D+00 E= 2.380695D+00 Symmetry=au - MO Center= -1.0D-07, -1.8D-10, -3.6D-13, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.384202 3 C d -1 29 0.384202 4 C d -1 - 843 -0.384202 81 C d -1 857 -0.384202 82 C d -1 - 103 0.297896 11 N d -1 769 -0.297896 74 N d -1 - 211 0.228701 22 C d 1 225 -0.228701 23 C d 1 - 651 0.228701 62 C d 1 665 -0.228701 63 C d 1 - - Vector 729 Occ=0.000000D+00 E= 2.384325D+00 Symmetry=b3u - MO Center= -2.0D-10, 5.5D-11, 1.4D-12, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 2.030462 9 C s 84 2.030462 10 C s - 778 -2.030462 75 C s 792 -2.030462 76 C s - 278 1.443332 29 C s 292 1.443332 30 C s - 570 -1.443332 55 C s 584 -1.443332 56 C s - 44 1.127894 7 C py 58 -1.127894 8 C py - - Vector 730 Occ=0.000000D+00 E= 2.384513D+00 Symmetry=ag - MO Center= 8.0D-12, 8.2D-12, 1.1D-12, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 2.027331 9 C s 84 2.027331 10 C s - 778 2.027331 75 C s 792 2.027331 76 C s - 278 1.423592 29 C s 292 1.423592 30 C s - 570 1.423592 55 C s 584 1.423592 56 C s - 144 -1.138148 16 C s 158 -1.138148 17 C s - - Vector 731 Occ=0.000000D+00 E= 2.389083D+00 Symmetry=b2g - MO Center= 5.1D-09, 3.4D-10, -5.8D-13, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 373 0.418612 37 N d 1 387 0.418612 38 N d 1 - 489 0.418612 47 N d 1 503 0.418612 48 N d 1 - 401 0.302846 39 C d 1 415 0.302846 40 C d 1 - 461 0.302846 45 C d 1 475 0.302846 46 C d 1 - 431 0.239322 42 C d 1 445 0.239322 43 C d 1 - - Vector 732 Occ=0.000000D+00 E= 2.394187D+00 Symmetry=b2u - MO Center= 5.8D-10, 5.7D-10, -1.1D-13, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 3.763792 29 C s 292 -3.763792 30 C s - 570 3.763792 55 C s 584 -3.763792 56 C s - 307 2.286504 31 C px 321 -2.286504 32 C px - 543 -2.286504 53 C px 557 2.286504 54 C px - 424 1.975354 42 C s 438 -1.975354 43 C s - - Vector 733 Occ=0.000000D+00 E= 2.395021D+00 Symmetry=b3g - MO Center= -9.9D-09, -2.8D-09, 1.6D-13, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.261474 16 C d 1 165 -0.261474 17 C d 1 - 711 -0.261474 68 C d 1 725 0.261474 69 C d 1 - 211 0.224693 22 C d 1 225 -0.224693 23 C d 1 - 651 -0.224693 62 C d 1 665 0.224693 63 C d 1 - 311 -0.218842 31 C d -1 325 -0.218842 32 C d -1 - - Vector 734 Occ=0.000000D+00 E= 2.402443D+00 Symmetry=b1g - MO Center= -5.4D-11, -4.4D-11, 7.5D-13, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.750844 29 C s 292 -2.750844 30 C s - 570 -2.750844 55 C s 584 2.750844 56 C s - 307 1.708088 31 C px 321 -1.708088 32 C px - 543 1.708088 53 C px 557 -1.708088 54 C px - 308 1.309822 31 C py 322 1.309822 32 C py - - Vector 735 Occ=0.000000D+00 E= 2.403735D+00 Symmetry=b2u - MO Center= 1.6D-10, -2.0D-10, 4.7D-13, r^2= 9.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 2.325380 9 C s 84 -2.325380 10 C s - 778 2.325380 75 C s 792 -2.325380 76 C s - 44 1.307224 7 C py 58 1.307224 8 C py - 808 1.307224 77 C py 822 1.307224 78 C py - 117 1.263659 14 C px 131 -1.263659 15 C px - - Vector 736 Occ=0.000000D+00 E= 2.406681D+00 Symmetry=b1g - MO Center= 8.0D-10, 4.8D-10, 1.2D-12, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 3.198561 9 C s 84 -3.198561 10 C s - 778 -3.198561 75 C s 792 3.198561 76 C s - 278 2.670326 29 C s 292 -2.670326 30 C s - 570 -2.670326 55 C s 584 2.670326 56 C s - 307 1.924295 31 C px 321 -1.924295 32 C px - - Vector 737 Occ=0.000000D+00 E= 2.408532D+00 Symmetry=b1u - MO Center= -1.2D-09, 2.6D-09, 2.9D-13, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 0.307248 28 N d 1 605 -0.307248 57 N d 1 - 373 0.260756 37 N d 1 387 0.260756 38 N d 1 - 489 -0.260756 47 N d 1 503 -0.260756 48 N d 1 - 345 0.255379 35 C d 1 359 0.255379 36 C d 1 - 517 -0.255379 49 C d 1 531 -0.255379 50 C d 1 - - Vector 738 Occ=0.000000D+00 E= 2.428211D+00 Symmetry=b2u - MO Center= 5.2D-11, -1.9D-10, -1.9D-13, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 3.697494 9 C s 84 -3.697494 10 C s - 778 3.697494 75 C s 792 -3.697494 76 C s - 424 -2.998542 42 C s 438 2.998542 43 C s - 10 -2.272456 3 C s 24 2.272456 4 C s - 838 -2.272456 81 C s 852 2.272456 82 C s - - Vector 739 Occ=0.000000D+00 E= 2.436802D+00 Symmetry=ag - MO Center= 1.6D-10, 1.6D-10, 3.1D-13, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.847228 29 C s 292 2.847228 30 C s - 570 2.847228 55 C s 584 2.847228 56 C s - 70 -2.234618 9 C s 84 -2.234618 10 C s - 778 -2.234618 75 C s 792 -2.234618 76 C s - 204 -1.860443 22 C s 218 -1.860443 23 C s - - Vector 740 Occ=0.000000D+00 E= 2.437560D+00 Symmetry=b3u - MO Center= 1.3D-10, -1.7D-11, 6.6D-13, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.872233 29 C s 292 2.872233 30 C s - 570 -2.872233 55 C s 584 -2.872233 56 C s - 70 -2.194921 9 C s 84 -2.194921 10 C s - 778 2.194921 75 C s 792 2.194921 76 C s - 204 -1.843100 22 C s 218 -1.843100 23 C s - - Vector 741 Occ=0.000000D+00 E= 2.441158D+00 Symmetry=b1g - MO Center= 3.8D-10, 9.6D-12, 8.3D-13, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 3.369237 9 C s 84 -3.369237 10 C s - 778 -3.369237 75 C s 792 3.369237 76 C s - 10 -2.034980 3 C s 24 2.034980 4 C s - 838 2.034980 81 C s 852 -2.034980 82 C s - 306 -2.010955 31 C s 320 2.010955 32 C s - - Vector 742 Occ=0.000000D+00 E= 2.445656D+00 Symmetry=b2g - MO Center= 8.5D-09, 4.0D-10, 2.0D-12, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 431 0.426521 42 C d 1 445 0.426521 43 C d 1 - 401 0.264572 39 C d 1 415 0.264572 40 C d 1 - 461 0.264572 45 C d 1 475 0.264572 46 C d 1 - 271 -0.246807 28 N d 1 605 -0.246807 57 N d 1 - 311 -0.195245 31 C d -1 325 0.195245 32 C d -1 - - Vector 743 Occ=0.000000D+00 E= 2.447403D+00 Symmetry=b1u - MO Center= -1.3D-08, 9.3D-12, 4.3D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 401 0.406704 39 C d 1 415 0.406704 40 C d 1 - 461 -0.406704 45 C d 1 475 -0.406704 46 C d 1 - 373 0.326402 37 N d 1 387 0.326402 38 N d 1 - 489 -0.326402 47 N d 1 503 -0.326402 48 N d 1 - 429 0.305221 42 C d -1 443 -0.305221 43 C d -1 - - Vector 744 Occ=0.000000D+00 E= 2.467744D+00 Symmetry=au - MO Center= 2.0D-08, -2.3D-10, -6.5D-13, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 0.346783 28 N d -1 603 -0.346783 57 N d -1 - 239 0.218430 24 C d 1 253 -0.218430 25 C d 1 - 623 0.218430 60 C d 1 637 -0.218430 61 C d 1 - 311 0.182060 31 C d -1 325 0.182060 32 C d -1 - 547 -0.182060 53 C d -1 561 -0.182060 54 C d -1 - - Vector 745 Occ=0.000000D+00 E= 2.473826D+00 Symmetry=b2u - MO Center= 3.9D-11, 2.5D-10, 2.1D-12, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 5.513270 42 C s 438 -5.513270 43 C s - 396 3.489161 39 C py 410 3.489161 40 C py - 456 3.489161 45 C py 470 3.489161 46 C py - 306 -2.560695 31 C s 320 2.560695 32 C s - 542 -2.560695 53 C s 556 2.560695 54 C s - - Vector 746 Occ=0.000000D+00 E= 2.476077D+00 Symmetry=b3u - MO Center= -5.4D-10, 1.8D-11, -9.9D-13, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 1.867469 31 C s 320 1.867469 32 C s - 542 -1.867469 53 C s 556 -1.867469 54 C s - 204 1.295231 22 C s 218 1.295231 23 C s - 644 -1.295231 62 C s 658 -1.295231 63 C s - 338 -1.211311 35 C s 352 -1.211311 36 C s - - Vector 747 Occ=0.000000D+00 E= 2.477188D+00 Symmetry=b3g - MO Center= 1.4D-07, -2.7D-09, 3.1D-14, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.358429 3 C d -1 29 0.358429 4 C d -1 - 843 0.358429 81 C d -1 857 0.358429 82 C d -1 - 123 0.215189 14 C d 1 137 -0.215189 15 C d 1 - 739 -0.215189 70 C d 1 753 0.215189 71 C d 1 - 47 -0.212902 7 C d -1 61 -0.212902 8 C d -1 - - Vector 748 Occ=0.000000D+00 E= 2.479130D+00 Symmetry=ag - MO Center= 1.2D-10, -5.7D-12, -3.4D-13, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 1.597320 31 C s 320 1.597320 32 C s - 542 1.597320 53 C s 556 1.597320 54 C s - 424 1.390564 42 C s 438 1.390564 43 C s - 204 1.139970 22 C s 218 1.139970 23 C s - 644 1.139970 62 C s 658 1.139970 63 C s - - Vector 749 Occ=0.000000D+00 E= 2.479616D+00 Symmetry=au - MO Center= -1.6D-07, -3.5D-11, -3.7D-15, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.328476 3 C d -1 29 0.328476 4 C d -1 - 843 -0.328476 81 C d -1 857 -0.328476 82 C d -1 - 47 -0.213532 7 C d -1 61 -0.213532 8 C d -1 - 811 0.213532 77 C d -1 825 0.213532 78 C d -1 - 17 -0.194818 3 C d 1 31 0.194818 4 C d 1 - - Vector 750 Occ=0.000000D+00 E= 2.493447D+00 Symmetry=b1u - MO Center= 2.1D-07, 3.3D-09, -1.3D-13, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 0.298521 14 C d 1 137 0.298521 15 C d 1 - 739 -0.298521 70 C d 1 753 -0.298521 71 C d 1 - 105 0.288639 11 N d 1 771 -0.288639 74 N d 1 - 47 -0.251978 7 C d -1 61 0.251978 8 C d -1 - 811 -0.251978 77 C d -1 825 0.251978 78 C d -1 - - Vector 751 Occ=0.000000D+00 E= 2.495355D+00 Symmetry=b2g - MO Center= -2.1D-07, 6.4D-10, 2.3D-13, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 0.303608 14 C d 1 137 0.303608 15 C d 1 - 739 0.303608 70 C d 1 753 0.303608 71 C d 1 - 105 0.295242 11 N d 1 771 0.295242 74 N d 1 - 47 -0.257884 7 C d -1 61 0.257884 8 C d -1 - 811 0.257884 77 C d -1 825 -0.257884 78 C d -1 - - Vector 752 Occ=0.000000D+00 E= 2.495994D+00 Symmetry=b2u - MO Center= 3.1D-11, -2.4D-10, 3.6D-13, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 4.130826 9 C s 84 -4.130826 10 C s - 278 -4.135511 29 C s 292 4.135511 30 C s - 570 -4.135511 55 C s 584 4.135511 56 C s - 778 4.130826 75 C s 792 -4.130826 76 C s - 424 2.742929 42 C s 438 -2.742929 43 C s - - Vector 753 Occ=0.000000D+00 E= 2.501127D+00 Symmetry=b3g - MO Center= -3.9D-09, -2.0D-10, -9.4D-13, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 0.362614 28 N d -1 603 0.362614 57 N d -1 - 239 0.242633 24 C d 1 253 -0.242633 25 C d 1 - 623 -0.242633 60 C d 1 637 0.242633 61 C d 1 - 313 0.222913 31 C d 1 327 -0.222913 32 C d 1 - 549 -0.222913 53 C d 1 563 0.222913 54 C d 1 - - Vector 754 Occ=0.000000D+00 E= 2.501875D+00 Symmetry=b1g - MO Center= -3.3D-09, -7.5D-09, 2.8D-13, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 -3.998939 29 C s 292 3.998939 30 C s - 570 3.998939 55 C s 584 -3.998939 56 C s - 70 3.928338 9 C s 84 -3.928338 10 C s - 778 -3.928338 75 C s 792 3.928338 76 C s - 204 2.823222 22 C s 218 -2.823222 23 C s - - Vector 755 Occ=0.000000D+00 E= 2.526969D+00 Symmetry=ag - MO Center= 3.0D-10, -1.7D-11, -1.2D-12, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 -0.937309 16 C s 158 -0.937309 17 C s - 704 -0.937309 68 C s 718 -0.937309 69 C s - 10 0.884131 3 C s 24 0.884131 4 C s - 838 0.884131 81 C s 852 0.884131 82 C s - 44 -0.879124 7 C py 58 0.879124 8 C py - - Vector 756 Occ=0.000000D+00 E= 2.528190D+00 Symmetry=b3u - MO Center= 4.1D-10, 7.5D-09, -1.3D-12, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 -1.039724 16 C s 158 -1.039724 17 C s - 704 1.039724 68 C s 718 1.039724 69 C s - 10 0.971024 3 C s 24 0.971024 4 C s - 838 -0.971024 81 C s 852 -0.971024 82 C s - 44 -0.906586 7 C py 58 0.906586 8 C py - - Vector 757 Occ=0.000000D+00 E= 2.541966D+00 Symmetry=b1u - MO Center= 4.9D-08, -1.2D-10, 1.8D-11, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 239 0.284433 24 C d 1 253 0.284433 25 C d 1 - 623 -0.284433 60 C d 1 637 -0.284433 61 C d 1 - 345 -0.274194 35 C d 1 359 -0.274194 36 C d 1 - 517 0.274194 49 C d 1 531 0.274194 50 C d 1 - 371 -0.173530 37 N d -1 385 0.173530 38 N d -1 - - Vector 758 Occ=0.000000D+00 E= 2.546110D+00 Symmetry=ag - MO Center= -3.3D-11, -9.2D-11, -1.8D-11, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.735449 29 C s 292 1.735449 30 C s - 570 1.735449 55 C s 584 1.735449 56 C s - 424 -1.480950 42 C s 438 -1.480950 43 C s - 308 1.421746 31 C py 322 -1.421746 32 C py - 544 1.421746 53 C py 558 -1.421746 54 C py - - Vector 759 Occ=0.000000D+00 E= 2.550540D+00 Symmetry=b2g - MO Center= -4.9D-08, -1.4D-10, 1.9D-12, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 345 -0.284103 35 C d 1 359 -0.284103 36 C d 1 - 517 -0.284103 49 C d 1 531 -0.284103 50 C d 1 - 239 0.270697 24 C d 1 253 0.270697 25 C d 1 - 623 0.270697 60 C d 1 637 0.270697 61 C d 1 - 371 -0.196667 37 N d -1 385 0.196667 38 N d -1 - - Vector 760 Occ=0.000000D+00 E= 2.562914D+00 Symmetry=b1g - MO Center= -1.6D-10, -4.3D-11, 2.7D-13, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.465685 3 C s 24 -1.465685 4 C s - 838 -1.465685 81 C s 852 1.465685 82 C s - 395 -1.401508 39 C px 409 1.401508 40 C px - 455 -1.401508 45 C px 469 1.401508 46 C px - 43 1.285416 7 C px 57 -1.285416 8 C px - - Vector 761 Occ=0.000000D+00 E= 2.566843D+00 Symmetry=b2u - MO Center= 7.5D-09, -4.4D-11, 5.1D-13, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 2.277982 35 C px 353 -2.277982 36 C px - 511 -2.277982 49 C px 525 2.277982 50 C px - 424 -2.157329 42 C s 438 2.157329 43 C s - 307 1.854832 31 C px 321 -1.854832 32 C px - 543 -1.854832 53 C px 557 1.854832 54 C px - - Vector 762 Occ=0.000000D+00 E= 2.566869D+00 Symmetry=au - MO Center= 3.3D-08, -1.0D-09, 1.1D-12, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.222013 7 C d 1 63 -0.222013 8 C d 1 - 813 0.222013 77 C d 1 827 -0.222013 78 C d 1 - 237 -0.198507 24 C d -1 251 -0.198507 25 C d -1 - 621 0.198507 60 C d -1 635 0.198507 61 C d -1 - 121 0.195575 14 C d -1 135 0.195575 15 C d -1 - - Vector 763 Occ=0.000000D+00 E= 2.570476D+00 Symmetry=b3u - MO Center= -1.3D-10, -1.8D-10, -2.7D-12, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 -1.980329 29 C s 292 -1.980329 30 C s - 570 1.980329 55 C s 584 1.980329 56 C s - 264 1.890485 28 N s 598 -1.890485 57 N s - 308 -1.766286 31 C py 322 1.766286 32 C py - 544 1.766286 53 C py 558 -1.766286 54 C py - - Vector 764 Occ=0.000000D+00 E= 2.577291D+00 Symmetry=b3g - MO Center= -3.3D-08, -1.1D-09, 9.1D-13, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.254572 7 C d 1 63 -0.254572 8 C d 1 - 813 -0.254572 77 C d 1 827 0.254572 78 C d 1 - 17 0.199894 3 C d 1 31 -0.199894 4 C d 1 - 845 -0.199894 81 C d 1 859 0.199894 82 C d 1 - 103 -0.190318 11 N d -1 769 -0.190318 74 N d -1 - - Vector 765 Occ=0.000000D+00 E= 2.581764D+00 Symmetry=b1g - MO Center= -6.5D-11, -3.3D-12, -7.5D-14, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 2.801927 37 N s 380 -2.801927 38 N s - 482 -2.801927 47 N s 496 2.801927 48 N s - 396 2.392149 39 C py 410 2.392149 40 C py - 456 -2.392149 45 C py 470 -2.392149 46 C py - 395 2.346797 39 C px 409 -2.346797 40 C px - - Vector 766 Occ=0.000000D+00 E= 2.594137D+00 Symmetry=b2u - MO Center= -1.4D-09, -5.3D-11, -8.1D-13, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 2.152426 42 C s 438 -2.152426 43 C s - 339 -1.857146 35 C px 353 1.857146 36 C px - 511 1.857146 49 C px 525 -1.857146 50 C px - 395 -1.794305 39 C px 409 1.794305 40 C px - 455 1.794305 45 C px 469 -1.794305 46 C px - - Vector 767 Occ=0.000000D+00 E= 2.608083D+00 Symmetry=b1g - MO Center= -5.8D-11, -2.0D-10, -8.9D-13, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 2.853759 35 C px 353 -2.853759 36 C px - 511 2.853759 49 C px 525 -2.853759 50 C px - 366 -2.497401 37 N s 380 2.497401 38 N s - 482 2.497401 47 N s 496 -2.497401 48 N s - 307 2.308341 31 C px 321 -2.308341 32 C px - - Vector 768 Occ=0.000000D+00 E= 2.612485D+00 Symmetry=b2u - MO Center= -2.8D-09, 1.2D-11, 6.5D-14, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 3.705727 39 C s 408 -3.705727 40 C s - 454 3.705727 45 C s 468 -3.705727 46 C s - 424 -3.526341 42 C s 438 3.526341 43 C s - 366 3.372030 37 N s 380 -3.372030 38 N s - 482 3.372030 47 N s 496 -3.372030 48 N s - - Vector 769 Occ=0.000000D+00 E= 2.613195D+00 Symmetry=b1u - MO Center= -3.8D-11, 9.0D-10, 2.7D-14, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.284939 14 C d -1 135 -0.284939 15 C d -1 - 737 0.284939 70 C d -1 751 -0.284939 71 C d -1 - 237 -0.279008 24 C d -1 251 0.279008 25 C d -1 - 621 -0.279008 60 C d -1 635 0.279008 61 C d -1 - 183 -0.232836 20 N d 1 197 -0.232836 21 N d 1 - - Vector 770 Occ=0.000000D+00 E= 2.613245D+00 Symmetry=b2g - MO Center= -2.3D-12, 8.2D-10, -1.6D-14, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.285212 14 C d -1 135 -0.285212 15 C d -1 - 737 -0.285212 70 C d -1 751 0.285212 71 C d -1 - 237 -0.278429 24 C d -1 251 0.278429 25 C d -1 - 621 0.278429 60 C d -1 635 -0.278429 61 C d -1 - 183 -0.233610 20 N d 1 197 -0.233610 21 N d 1 - - Vector 771 Occ=0.000000D+00 E= 2.623818D+00 Symmetry=au - MO Center= 1.1D-08, -1.6D-10, -2.7D-13, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.244479 7 C d 1 63 -0.244479 8 C d 1 - 813 0.244479 77 C d 1 827 -0.244479 78 C d 1 - 345 -0.231078 35 C d 1 359 0.231078 36 C d 1 - 517 -0.231078 49 C d 1 531 0.231078 50 C d 1 - 399 -0.216814 39 C d -1 413 -0.216814 40 C d -1 - - Vector 772 Occ=0.000000D+00 E= 2.641771D+00 Symmetry=ag - MO Center= 7.5D-11, 6.1D-12, 1.2D-12, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 2.587497 9 C s 84 2.587497 10 C s - 778 2.587497 75 C s 792 2.587497 76 C s - 98 -2.254939 11 N s 764 -2.254939 74 N s - 176 -1.522681 20 N s 190 -1.522681 21 N s - 672 -1.522681 64 N s 686 -1.522681 65 N s - - Vector 773 Occ=0.000000D+00 E= 2.643003D+00 Symmetry=b3u - MO Center= 2.7D-11, -1.3D-11, 8.2D-13, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 2.400556 9 C s 84 2.400556 10 C s - 778 -2.400556 75 C s 792 -2.400556 76 C s - 98 -2.041768 11 N s 764 2.041768 74 N s - 176 -1.555131 20 N s 190 -1.555131 21 N s - 672 1.555131 64 N s 686 1.555131 65 N s - - Vector 774 Occ=0.000000D+00 E= 2.643008D+00 Symmetry=b3g - MO Center= -1.2D-08, -3.8D-11, 4.0D-15, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.265833 7 C d 1 63 -0.265833 8 C d 1 - 813 -0.265833 77 C d 1 827 0.265833 78 C d 1 - 103 -0.236758 11 N d -1 769 -0.236758 74 N d -1 - 121 -0.196972 14 C d -1 135 -0.196972 15 C d -1 - 737 -0.196972 70 C d -1 751 -0.196972 71 C d -1 - - Vector 775 Occ=0.000000D+00 E= 2.646925D+00 Symmetry=au - MO Center= 3.1D-09, 7.3D-11, 7.7D-13, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 431 0.395198 42 C d 1 445 -0.395198 43 C d 1 - 401 0.328417 39 C d 1 415 -0.328417 40 C d 1 - 461 0.328417 45 C d 1 475 -0.328417 46 C d 1 - 373 0.220889 37 N d 1 387 -0.220889 38 N d 1 - 489 0.220889 47 N d 1 503 -0.220889 48 N d 1 - - Vector 776 Occ=0.000000D+00 E= 2.662669D+00 Symmetry=au - MO Center= 1.1D-08, -3.5D-10, 4.9D-13, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 183 0.247564 20 N d 1 197 -0.247564 21 N d 1 - 679 0.247564 64 N d 1 693 -0.247564 65 N d 1 - 121 -0.201905 14 C d -1 135 -0.201905 15 C d -1 - 737 0.201905 70 C d -1 751 0.201905 71 C d -1 - 237 0.195209 24 C d -1 251 0.195209 25 C d -1 - - Vector 777 Occ=0.000000D+00 E= 2.674212D+00 Symmetry=b1g - MO Center= 1.2D-11, -1.3D-12, -4.1D-13, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.474531 3 C s 24 -2.474531 4 C s - 838 -2.474531 81 C s 852 2.474531 82 C s - 70 -2.258502 9 C s 84 2.258502 10 C s - 778 2.258502 75 C s 792 -2.258502 76 C s - 176 1.893298 20 N s 190 -1.893298 21 N s - - Vector 778 Occ=0.000000D+00 E= 2.674586D+00 Symmetry=b2u - MO Center= 3.6D-10, 3.8D-11, -3.8D-13, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.531705 3 C s 24 -2.531705 4 C s - 838 2.531705 81 C s 852 -2.531705 82 C s - 70 -2.355770 9 C s 84 2.355770 10 C s - 778 -2.355770 75 C s 792 2.355770 76 C s - 176 1.758929 20 N s 190 -1.758929 21 N s - - Vector 779 Occ=0.000000D+00 E= 2.682929D+00 Symmetry=b3u - MO Center= 1.4D-10, 4.1D-10, -2.6D-13, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 -2.360805 22 C s 218 -2.360805 23 C s - 644 2.360805 62 C s 658 2.360805 63 C s - 144 2.205809 16 C s 158 2.205809 17 C s - 704 -2.205809 68 C s 718 -2.205809 69 C s - 264 -2.104856 28 N s 598 2.104856 57 N s - - Vector 780 Occ=0.000000D+00 E= 2.685088D+00 Symmetry=b3g - MO Center= -8.5D-09, -9.2D-10, 8.0D-12, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 239 0.266724 24 C d 1 253 -0.266724 25 C d 1 - 623 -0.266724 60 C d 1 637 0.266724 61 C d 1 - 401 -0.237997 39 C d 1 415 0.237997 40 C d 1 - 461 0.237997 45 C d 1 475 -0.237997 46 C d 1 - 283 -0.204000 29 C d -1 297 -0.204000 30 C d -1 - - Vector 781 Occ=0.000000D+00 E= 2.686691D+00 Symmetry=ag - MO Center= -2.4D-11, 3.1D-11, -3.3D-13, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 2.519092 28 N s 598 2.519092 57 N s - 204 2.371916 22 C s 218 2.371916 23 C s - 644 2.371916 62 C s 658 2.371916 63 C s - 144 -2.211269 16 C s 158 -2.211269 17 C s - 704 -2.211269 68 C s 718 -2.211269 69 C s - - Vector 782 Occ=0.000000D+00 E= 2.686733D+00 Symmetry=b1g - MO Center= 3.2D-11, 1.3D-10, -9.3D-13, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 3.287284 29 C s 292 -3.287284 30 C s - 570 -3.287284 55 C s 584 3.287284 56 C s - 340 -2.549266 35 C py 354 -2.549266 36 C py - 512 2.549266 49 C py 526 2.549266 50 C py - 144 2.260871 16 C s 158 -2.260871 17 C s - - Vector 783 Occ=0.000000D+00 E= 2.687539D+00 Symmetry=b2u - MO Center= 4.9D-11, -8.4D-13, -7.8D-12, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 4.478652 42 C s 438 -4.478652 43 C s - 366 -3.575763 37 N s 380 3.575763 38 N s - 482 -3.575763 47 N s 496 3.575763 48 N s - 340 -3.532352 35 C py 354 -3.532352 36 C py - 512 -3.532352 49 C py 526 -3.532352 50 C py - - Vector 784 Occ=0.000000D+00 E= 2.702347D+00 Symmetry=b3g - MO Center= 1.4D-08, -1.5D-10, 1.0D-13, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 345 0.318141 35 C d 1 359 -0.318141 36 C d 1 - 517 -0.318141 49 C d 1 531 0.318141 50 C d 1 - 269 0.316146 28 N d -1 603 0.316146 57 N d -1 - 313 0.294584 31 C d 1 327 -0.294584 32 C d 1 - 549 -0.294584 53 C d 1 563 0.294584 54 C d 1 - - Vector 785 Occ=0.000000D+00 E= 2.716080D+00 Symmetry=au - MO Center= -2.0D-08, -2.0D-09, 1.9D-13, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 0.254369 11 N d -1 769 -0.254369 74 N d -1 - 269 -0.227294 28 N d -1 603 0.227294 57 N d -1 - 431 0.218169 42 C d 1 445 -0.218169 43 C d 1 - 47 0.206846 7 C d -1 61 0.206846 8 C d -1 - 811 -0.206846 77 C d -1 825 -0.206846 78 C d -1 - - Vector 786 Occ=0.000000D+00 E= 2.731335D+00 Symmetry=b2u - MO Center= -5.7D-11, -1.5D-10, -6.9D-13, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 3.124054 29 C s 292 -3.124054 30 C s - 570 3.124054 55 C s 584 -3.124054 56 C s - 394 2.085465 39 C s 408 -2.085465 40 C s - 454 2.085465 45 C s 468 -2.085465 46 C s - 233 -2.016897 24 C px 247 2.016897 25 C px - - Vector 787 Occ=0.000000D+00 E= 2.732333D+00 Symmetry=b3g - MO Center= 5.9D-08, -4.9D-09, 6.4D-15, r^2= 9.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 0.307596 11 N d -1 769 0.307596 74 N d -1 - 123 0.293227 14 C d 1 137 -0.293227 15 C d 1 - 739 -0.293227 70 C d 1 753 0.293227 71 C d 1 - 47 0.256978 7 C d -1 61 0.256978 8 C d -1 - 811 0.256978 77 C d -1 825 0.256978 78 C d -1 - - Vector 788 Occ=0.000000D+00 E= 2.738250D+00 Symmetry=au - MO Center= -6.0D-08, 3.0D-11, -8.3D-14, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 0.235997 14 C d 1 137 -0.235997 15 C d 1 - 739 0.235997 70 C d 1 753 -0.235997 71 C d 1 - 103 0.233560 11 N d -1 769 -0.233560 74 N d -1 - 269 0.226636 28 N d -1 603 -0.226636 57 N d -1 - 239 -0.212178 24 C d 1 253 0.212178 25 C d 1 - - Vector 789 Occ=0.000000D+00 E= 2.738273D+00 Symmetry=ag - MO Center= -7.8D-11, -7.0D-12, -2.3D-13, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.781105 29 C s 292 1.781105 30 C s - 570 1.781105 55 C s 584 1.781105 56 C s - 306 -1.606416 31 C s 320 -1.606416 32 C s - 542 -1.606416 53 C s 556 -1.606416 54 C s - 366 1.290910 37 N s 380 1.290910 38 N s - - Vector 790 Occ=0.000000D+00 E= 2.745334D+00 Symmetry=b1u - MO Center= -4.9D-11, 4.0D-09, -2.0D-14, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.324264 7 C d -1 61 -0.324264 8 C d -1 - 811 0.324264 77 C d -1 825 -0.324264 78 C d -1 - 105 -0.288488 11 N d 1 771 0.288488 74 N d 1 - 123 0.247856 14 C d 1 137 0.247856 15 C d 1 - 739 -0.247856 70 C d 1 753 -0.247856 71 C d 1 - - Vector 791 Occ=0.000000D+00 E= 2.745492D+00 Symmetry=b2g - MO Center= -4.5D-11, 2.4D-09, -1.4D-14, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.327251 7 C d -1 61 -0.327251 8 C d -1 - 811 -0.327251 77 C d -1 825 0.327251 78 C d -1 - 105 -0.291095 11 N d 1 771 -0.291095 74 N d 1 - 123 0.250884 14 C d 1 137 0.250884 15 C d 1 - 739 0.250884 70 C d 1 753 0.250884 71 C d 1 - - Vector 792 Occ=0.000000D+00 E= 2.758545D+00 Symmetry=b1u - MO Center= -4.4D-11, 2.1D-09, 2.9D-15, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 311 0.321936 31 C d -1 325 -0.321936 32 C d -1 - 547 0.321936 53 C d -1 561 -0.321936 54 C d -1 - 239 -0.265641 24 C d 1 253 -0.265641 25 C d 1 - 623 0.265641 60 C d 1 637 0.265641 61 C d 1 - 271 0.263082 28 N d 1 605 -0.263082 57 N d 1 - - Vector 793 Occ=0.000000D+00 E= 2.758855D+00 Symmetry=b2g - MO Center= -3.7D-11, 1.6D-10, 5.0D-14, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 311 0.324982 31 C d -1 325 -0.324982 32 C d -1 - 547 -0.324982 53 C d -1 561 0.324982 54 C d -1 - 239 -0.266567 24 C d 1 253 -0.266567 25 C d 1 - 271 0.265461 28 N d 1 605 0.265461 57 N d 1 - 623 -0.266567 60 C d 1 637 -0.266567 61 C d 1 - - Vector 794 Occ=0.000000D+00 E= 2.768257D+00 Symmetry=ag - MO Center= -1.3D-10, 1.7D-11, -6.5D-13, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 2.590868 42 C s 438 2.590868 43 C s - 366 -2.336004 37 N s 380 -2.336004 38 N s - 482 -2.336004 47 N s 496 -2.336004 48 N s - 264 -2.238287 28 N s 598 -2.238287 57 N s - 338 1.586973 35 C s 352 1.586973 36 C s - - Vector 795 Occ=0.000000D+00 E= 2.769049D+00 Symmetry=b3u - MO Center= -1.6D-11, -1.8D-10, 1.2D-13, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 3.084486 37 N s 380 3.084486 38 N s - 482 -3.084486 47 N s 496 -3.084486 48 N s - 264 2.135360 28 N s 598 -2.135360 57 N s - 394 -1.676434 39 C s 408 -1.676434 40 C s - 454 1.676434 45 C s 468 1.676434 46 C s - - Vector 796 Occ=0.000000D+00 E= 2.784247D+00 Symmetry=b1g - MO Center= -2.8D-11, -2.2D-11, -5.9D-13, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 4.445963 39 C py 410 4.445963 40 C py - 456 -4.445963 45 C py 470 -4.445963 46 C py - 366 3.359961 37 N s 380 -3.359961 38 N s - 482 -3.359961 47 N s 496 3.359961 48 N s - 339 -3.051149 35 C px 353 3.051149 36 C px - - Vector 797 Occ=0.000000D+00 E= 2.828610D+00 Symmetry=ag - MO Center= 7.2D-12, -4.6D-11, -4.9D-13, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.198820 11 N s 764 3.198820 74 N s - 176 -2.734320 20 N s 190 -2.734320 21 N s - 672 -2.734320 64 N s 686 -2.734320 65 N s - 264 2.141478 28 N s 598 2.141478 57 N s - 424 1.324488 42 C s 438 1.324488 43 C s - - Vector 798 Occ=0.000000D+00 E= 2.830651D+00 Symmetry=b3u - MO Center= -7.3D-09, -5.4D-09, -3.6D-13, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.138689 11 N s 764 -3.138689 74 N s - 176 -2.796924 20 N s 190 -2.796924 21 N s - 672 2.796924 64 N s 686 2.796924 65 N s - 264 1.690117 28 N s 598 -1.690117 57 N s - 366 -1.490941 37 N s 380 -1.490941 38 N s - - Vector 799 Occ=0.000000D+00 E= 2.830914D+00 Symmetry=b3g - MO Center= 5.3D-09, 5.6D-12, 1.8D-13, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 373 0.378624 37 N d 1 387 -0.378624 38 N d 1 - 489 -0.378624 47 N d 1 503 0.378624 48 N d 1 - 343 0.346262 35 C d -1 357 0.346262 36 C d -1 - 515 0.346262 49 C d -1 529 0.346262 50 C d -1 - 345 0.266215 35 C d 1 359 -0.266215 36 C d 1 - - Vector 800 Occ=0.000000D+00 E= 2.834882D+00 Symmetry=b1g - MO Center= -2.2D-11, 1.2D-09, 2.1D-13, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 3.646141 35 C s 352 -3.646141 36 C s - 510 -3.646141 49 C s 524 3.646141 50 C s - 340 2.667170 35 C py 354 2.667170 36 C py - 512 -2.667170 49 C py 526 -2.667170 50 C py - 278 -1.587544 29 C s 292 1.587544 30 C s - - Vector 801 Occ=0.000000D+00 E= 2.847471D+00 Symmetry=b3u - MO Center= -1.1D-12, 5.4D-12, -3.8D-14, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 2.733995 16 C s 158 2.733995 17 C s - 704 -2.733995 68 C s 718 -2.733995 69 C s - 204 -2.520781 22 C s 218 -2.520781 23 C s - 644 2.520781 62 C s 658 2.520781 63 C s - 264 2.012353 28 N s 598 -2.012353 57 N s - - Vector 802 Occ=0.000000D+00 E= 2.850056D+00 Symmetry=ag - MO Center= 8.2D-09, 2.6D-12, -8.5D-14, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 2.821612 16 C s 158 2.821612 17 C s - 704 2.821612 68 C s 718 2.821612 69 C s - 204 -2.780299 22 C s 218 -2.780299 23 C s - 644 -2.780299 62 C s 658 -2.780299 63 C s - 98 -2.096126 11 N s 764 -2.096127 74 N s - - Vector 803 Occ=0.000000D+00 E= 2.857394D+00 Symmetry=au - MO Center= -5.9D-09, 8.7D-12, 4.7D-14, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 399 -0.341896 39 C d -1 413 -0.341896 40 C d -1 - 459 0.341896 45 C d -1 473 0.341896 46 C d -1 - 373 0.328758 37 N d 1 387 -0.328758 38 N d 1 - 489 0.328758 47 N d 1 503 -0.328758 48 N d 1 - 343 0.291576 35 C d -1 357 0.291576 36 C d -1 - - Vector 804 Occ=0.000000D+00 E= 2.857580D+00 Symmetry=b3u - MO Center= -4.9D-11, -5.9D-11, -6.5D-14, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 1.546212 31 C s 320 1.546212 32 C s - 542 -1.546212 53 C s 556 -1.546212 54 C s - 204 1.521813 22 C s 218 1.521813 23 C s - 644 -1.521813 62 C s 658 -1.521813 63 C s - 98 1.384704 11 N s 764 -1.384704 74 N s - - Vector 805 Occ=0.000000D+00 E= 2.865719D+00 Symmetry=b2u - MO Center= -9.3D-11, 3.8D-11, -4.4D-14, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.958057 3 C s 24 -3.958057 4 C s - 838 3.958057 81 C s 852 -3.958057 82 C s - 338 2.454336 35 C s 352 -2.454336 36 C s - 510 2.454336 49 C s 524 -2.454336 50 C s - 116 2.083924 14 C s 130 -2.083924 15 C s - - Vector 806 Occ=0.000000D+00 E= 2.868465D+00 Symmetry=b1g - MO Center= 6.6D-11, 3.5D-09, -6.8D-14, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.967935 3 C s 24 -3.967935 4 C s - 838 -3.967935 81 C s 852 3.967935 82 C s - 338 2.210571 35 C s 352 -2.210571 36 C s - 510 -2.210571 49 C s 524 2.210571 50 C s - 116 2.078778 14 C s 130 -2.078778 15 C s - - Vector 807 Occ=0.000000D+00 E= 2.881780D+00 Symmetry=ag - MO Center= -1.0D-10, 1.7D-08, 3.1D-14, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 1.613377 22 C s 218 1.613377 23 C s - 644 1.613377 62 C s 658 1.613377 63 C s - 144 -1.157759 16 C s 158 -1.157759 17 C s - 704 -1.157759 68 C s 718 -1.157759 69 C s - 232 -1.019844 24 C s 246 -1.019844 25 C s - - Vector 808 Occ=0.000000D+00 E= 2.885389D+00 Symmetry=b3u - MO Center= -1.2D-08, -2.2D-11, 1.1D-13, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 -1.909327 22 C s 218 -1.909327 23 C s - 644 1.909327 62 C s 658 1.909327 63 C s - 144 1.790241 16 C s 158 1.790241 17 C s - 704 -1.790241 68 C s 718 -1.790241 69 C s - 145 0.776895 16 C px 159 0.776895 17 C px - - Vector 809 Occ=0.000000D+00 E= 2.885864D+00 Symmetry=b2u - MO Center= -1.5D-07, -2.0D-08, 1.9D-13, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 2.636691 16 C s 158 -2.636691 17 C s - 704 2.636691 68 C s 718 -2.636691 69 C s - 204 -2.513122 22 C s 218 2.513122 23 C s - 644 -2.513122 62 C s 658 2.513122 63 C s - 338 -2.085735 35 C s 352 2.085735 36 C s - - Vector 810 Occ=0.000000D+00 E= 2.893634D+00 Symmetry=ag - MO Center= -6.6D-09, 1.1D-09, 9.3D-14, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 2.014211 16 C s 158 2.014211 17 C s - 704 2.014211 68 C s 718 2.014211 69 C s - 204 -1.591314 22 C s 218 -1.591314 23 C s - 644 -1.591314 62 C s 658 -1.591314 63 C s - 278 1.506848 29 C s 292 1.506848 30 C s - - Vector 811 Occ=0.000000D+00 E= 2.894966D+00 Symmetry=b1g - MO Center= 1.4D-07, 5.7D-10, 2.1D-13, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 2.448542 16 C s 158 -2.448542 17 C s - 704 -2.448542 68 C s 718 2.448542 69 C s - 204 -2.223003 22 C s 218 2.223003 23 C s - 644 2.223003 62 C s 658 -2.223003 63 C s - 278 2.036493 29 C s 292 -2.036493 30 C s - - Vector 812 Occ=0.000000D+00 E= 2.907248D+00 Symmetry=b3u - MO Center= 2.4D-08, -3.8D-09, 1.0D-13, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.142830 29 C s 292 2.142830 30 C s - 570 -2.142830 55 C s 584 -2.142830 56 C s - 306 -1.813865 31 C s 320 -1.813865 32 C s - 542 1.813865 53 C s 556 1.813865 54 C s - 144 1.478882 16 C s 158 1.478882 17 C s - - Vector 813 Occ=0.000000D+00 E= 2.917370D+00 Symmetry=b1g - MO Center= 3.8D-09, 4.9D-09, 1.4D-14, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 2.872482 39 C s 408 -2.872482 40 C s - 454 -2.872482 45 C s 468 2.872482 46 C s - 396 2.338180 39 C py 410 2.338180 40 C py - 456 -2.338180 45 C py 470 -2.338180 46 C py - 10 -1.991064 3 C s 24 1.991064 4 C s - - Vector 814 Occ=0.000000D+00 E= 2.925897D+00 Symmetry=ag - MO Center= -1.2D-09, -6.6D-11, -1.5D-12, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 6.301777 42 C s 438 6.301777 43 C s - 394 -3.874015 39 C s 408 -3.874015 40 C s - 454 -3.874015 45 C s 468 -3.874015 46 C s - 426 2.464368 42 C py 440 -2.464368 43 C py - 395 -1.738483 39 C px 409 -1.738483 40 C px - - Vector 815 Occ=0.000000D+00 E= 2.928184D+00 Symmetry=b2u - MO Center= 2.6D-11, 2.0D-09, -5.4D-15, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.151158 3 C s 24 -3.151158 4 C s - 838 3.151158 81 C s 852 -3.151158 82 C s - 42 -2.487809 7 C s 56 2.487809 8 C s - 806 -2.487809 77 C s 820 2.487809 78 C s - 204 1.837397 22 C s 218 -1.837397 23 C s - - Vector 816 Occ=0.000000D+00 E= 2.941036D+00 Symmetry=b2u - MO Center= 7.4D-11, 1.7D-10, 1.3D-13, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 2.708446 31 C s 320 -2.708446 32 C s - 542 2.708446 53 C s 556 -2.708446 54 C s - 424 -2.685440 42 C s 438 2.685440 43 C s - 338 -2.415196 35 C s 352 2.415196 36 C s - 510 -2.415196 49 C s 524 2.415196 50 C s - - Vector 817 Occ=0.000000D+00 E= 2.943440D+00 Symmetry=b1g - MO Center= 2.1D-10, -6.2D-10, -4.1D-14, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.983100 3 C s 24 -2.983100 4 C s - 838 -2.983100 81 C s 852 2.983100 82 C s - 42 -2.853778 7 C s 56 2.853778 8 C s - 806 2.853778 77 C s 820 -2.853778 78 C s - 232 -2.079640 24 C s 246 2.079640 25 C s - - Vector 818 Occ=0.000000D+00 E= 2.945864D+00 Symmetry=b3u - MO Center= 7.9D-10, -2.5D-11, 1.1D-13, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 3.063076 9 C s 84 3.063076 10 C s - 778 -3.063076 75 C s 792 -3.063076 76 C s - 42 -2.613148 7 C s 56 -2.613148 8 C s - 806 2.613148 77 C s 820 2.613148 78 C s - 116 -2.471586 14 C s 130 -2.471586 15 C s - - Vector 819 Occ=0.000000D+00 E= 2.946036D+00 Symmetry=ag - MO Center= -7.5D-09, -2.5D-10, 6.1D-14, r^2= 9.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 3.084300 9 C s 84 3.084300 10 C s - 778 3.084300 75 C s 792 3.084300 76 C s - 42 -2.694650 7 C s 56 -2.694650 8 C s - 806 -2.694650 77 C s 820 -2.694650 78 C s - 116 -2.370921 14 C s 130 -2.370921 15 C s - - Vector 820 Occ=0.000000D+00 E= 2.946384D+00 Symmetry=b1g - MO Center= 2.7D-10, 6.1D-11, -2.1D-14, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 -1.367789 35 C s 352 1.367789 36 C s - 510 1.367789 49 C s 524 -1.367789 50 C s - 306 1.299795 31 C s 320 -1.299795 32 C s - 542 -1.299795 53 C s 556 1.299795 54 C s - 100 1.233313 11 N py 766 -1.233313 74 N py - - Vector 821 Occ=0.000000D+00 E= 2.951081D+00 Symmetry=b2u - MO Center= 1.4D-11, -5.1D-10, 1.2D-13, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 3.496360 42 C s 438 -3.496360 43 C s - 338 2.905312 35 C s 352 -2.905312 36 C s - 510 2.905312 49 C s 524 -2.905312 50 C s - 306 -2.235634 31 C s 320 2.235634 32 C s - 394 -2.241330 39 C s 408 2.241330 40 C s - - Vector 822 Occ=0.000000D+00 E= 2.975815D+00 Symmetry=b2u - MO Center= 8.7D-11, 1.5D-09, -1.8D-13, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 3.736861 35 C s 352 -3.736861 36 C s - 510 3.736861 49 C s 524 -3.736861 50 C s - 340 3.667299 35 C py 354 3.667299 36 C py - 512 3.667299 49 C py 526 3.667299 50 C py - 394 -3.579675 39 C s 408 3.579675 40 C s - - Vector 823 Occ=0.000000D+00 E= 2.978440D+00 Symmetry=b1g - MO Center= -4.9D-10, -2.4D-10, 7.5D-14, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 -2.099637 29 C s 292 2.099637 30 C s - 570 2.099637 55 C s 584 -2.099637 56 C s - 232 2.017030 24 C s 246 -2.017030 25 C s - 616 -2.017030 60 C s 630 2.017030 61 C s - 70 1.784230 9 C s 84 -1.784230 10 C s - - Vector 824 Occ=0.000000D+00 E= 2.984157D+00 Symmetry=b3u - MO Center= 3.4D-10, -5.4D-11, 3.6D-13, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 -2.171937 31 C s 320 -2.171937 32 C s - 542 2.171937 53 C s 556 2.171937 54 C s - 98 2.122919 11 N s 764 -2.122919 74 N s - 176 1.712590 20 N s 190 1.712590 21 N s - 672 -1.712590 64 N s 686 -1.712590 65 N s - - Vector 825 Occ=0.000000D+00 E= 2.985233D+00 Symmetry=ag - MO Center= -1.4D-10, -8.8D-11, 2.7D-13, r^2= 9.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 2.192772 11 N s 764 2.192772 74 N s - 204 -1.602662 22 C s 218 -1.602662 23 C s - 644 -1.602662 62 C s 658 -1.602662 63 C s - 176 1.458602 20 N s 190 1.458602 21 N s - 672 1.458602 64 N s 686 1.458602 65 N s - - Vector 826 Occ=0.000000D+00 E= 2.986685D+00 Symmetry=b3u - MO Center= -1.5D-10, 2.1D-11, -1.3D-13, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 2.451171 28 N s 598 -2.451171 57 N s - 232 -2.226767 24 C s 246 -2.226767 25 C s - 616 2.226767 60 C s 630 2.226767 61 C s - 278 2.202153 29 C s 292 2.202153 30 C s - 570 -2.202153 55 C s 584 -2.202153 56 C s - - Vector 827 Occ=0.000000D+00 E= 2.987108D+00 Symmetry=b2u - MO Center= 1.3D-11, -2.7D-10, -4.0D-14, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 232 -2.715202 24 C s 246 2.715202 25 C s - 616 -2.715202 60 C s 630 2.715202 61 C s - 116 2.665831 14 C s 130 -2.665831 15 C s - 732 2.665831 70 C s 746 -2.665831 71 C s - 338 -2.636414 35 C s 352 2.636414 36 C s - - Vector 828 Occ=0.000000D+00 E= 2.994517D+00 Symmetry=ag - MO Center= 6.6D-11, 1.4D-10, -3.8D-15, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 2.972216 28 N s 598 2.972216 57 N s - 278 2.774595 29 C s 292 2.774595 30 C s - 570 2.774595 55 C s 584 2.774595 56 C s - 306 -2.623338 31 C s 320 -2.623338 32 C s - 542 -2.623338 53 C s 556 -2.623338 54 C s - - Vector 829 Occ=0.000000D+00 E= 2.998551D+00 Symmetry=b1g - MO Center= -2.3D-10, -8.5D-11, 7.8D-14, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 4.824267 35 C s 352 -4.824267 36 C s - 510 -4.824267 49 C s 524 4.824267 50 C s - 306 -2.532291 31 C s 320 2.532291 32 C s - 542 2.532291 53 C s 556 -2.532291 54 C s - 339 -2.376650 35 C px 353 2.376650 36 C px - - Vector 830 Occ=0.000000D+00 E= 3.019322D+00 Symmetry=b1g - MO Center= 5.6D-11, -3.6D-11, -4.1D-14, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.169628 3 C s 24 -3.169628 4 C s - 838 -3.169628 81 C s 852 3.169628 82 C s - 42 -1.931477 7 C s 56 1.931477 8 C s - 806 1.931477 77 C s 820 -1.931477 78 C s - 176 1.823011 20 N s 190 -1.823011 21 N s - - Vector 831 Occ=0.000000D+00 E= 3.021920D+00 Symmetry=b2u - MO Center= 5.0D-09, 1.5D-10, -7.1D-15, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.857306 3 C s 24 -2.857306 4 C s - 838 2.857306 81 C s 852 -2.857306 82 C s - 394 -1.974137 39 C s 408 1.974137 40 C s - 454 -1.974137 45 C s 468 1.974137 46 C s - 424 1.854257 42 C s 438 -1.854257 43 C s - - Vector 832 Occ=0.000000D+00 E= 3.044378D+00 Symmetry=b3u - MO Center= 8.0D-09, 7.5D-10, 1.7D-13, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 232 1.571482 24 C s 246 1.571482 25 C s - 616 -1.571482 60 C s 630 -1.571482 61 C s - 264 -1.473324 28 N s 598 1.473324 57 N s - 144 1.207206 16 C s 158 1.207206 17 C s - 704 -1.207206 68 C s 718 -1.207206 69 C s - - Vector 833 Occ=0.000000D+00 E= 3.084941D+00 Symmetry=ag - MO Center= -9.9D-09, -3.7D-10, -9.0D-14, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 -1.874124 16 C s 158 -1.874124 17 C s - 704 -1.874124 68 C s 718 -1.874124 69 C s - 204 1.795823 22 C s 218 1.795823 23 C s - 644 1.795823 62 C s 658 1.795823 63 C s - 116 1.740919 14 C s 130 1.740919 15 C s - - Vector 834 Occ=0.000000D+00 E= 3.091864D+00 Symmetry=ag - MO Center= -4.7D-09, 9.4D-10, 3.1D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.629644 42 C s 438 1.629644 43 C s - 306 -1.239875 31 C s 320 -1.239875 32 C s - 542 -1.239875 53 C s 556 -1.239875 54 C s - 339 -1.033029 35 C px 353 -1.033029 36 C px - 511 1.033029 49 C px 525 1.033029 50 C px - - Vector 835 Occ=0.000000D+00 E= 3.099762D+00 Symmetry=b3u - MO Center= 3.2D-09, 1.4D-09, -2.8D-14, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 1.498369 22 C s 218 1.498369 23 C s - 644 -1.498369 62 C s 658 -1.498369 63 C s - 144 -1.482692 16 C s 158 -1.482692 17 C s - 704 1.482692 68 C s 718 1.482692 69 C s - 116 1.400150 14 C s 130 1.400150 15 C s - - Vector 836 Occ=0.000000D+00 E= 3.117799D+00 Symmetry=b2u - MO Center= -1.8D-11, -8.1D-11, -7.4D-14, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 3.358675 42 C s 438 -3.358675 43 C s - 394 -2.354618 39 C s 408 2.354618 40 C s - 454 -2.354618 45 C s 468 2.354618 46 C s - 338 -1.961321 35 C s 352 1.961321 36 C s - 510 -1.961321 49 C s 524 1.961321 50 C s - - Vector 837 Occ=0.000000D+00 E= 3.125328D+00 Symmetry=b1g - MO Center= -3.5D-09, -1.4D-09, -1.2D-13, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 2.529759 35 C s 352 -2.529759 36 C s - 510 -2.529759 49 C s 524 2.529759 50 C s - 306 -1.687407 31 C s 320 1.687407 32 C s - 396 -1.688584 39 C py 410 -1.688584 40 C py - 456 1.688584 45 C py 470 1.688584 46 C py - - Vector 838 Occ=0.000000D+00 E= 3.136698D+00 Symmetry=ag - MO Center= 1.5D-08, 2.0D-09, -7.6D-14, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.369104 29 C s 292 1.369104 30 C s - 570 1.369104 55 C s 584 1.369104 56 C s - 338 1.201884 35 C s 352 1.201884 36 C s - 510 1.201884 49 C s 524 1.201884 50 C s - 306 -1.179048 31 C s 320 -1.179048 32 C s - - Vector 839 Occ=0.000000D+00 E= 3.143509D+00 Symmetry=b3u - MO Center= -1.2D-08, -2.4D-11, -5.7D-14, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.487818 29 C s 292 1.487818 30 C s - 570 -1.487818 55 C s 584 -1.487818 56 C s - 306 -1.256219 31 C s 320 -1.256219 32 C s - 542 1.256219 53 C s 556 1.256219 54 C s - 338 1.052910 35 C s 352 1.052910 36 C s - - Vector 840 Occ=0.000000D+00 E= 3.143724D+00 Symmetry=b2u - MO Center= -1.6D-11, -3.5D-09, -9.3D-14, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 2.899832 42 C s 438 -2.899832 43 C s - 70 -2.035232 9 C s 84 2.035232 10 C s - 778 -2.035232 75 C s 792 2.035232 76 C s - 394 -1.943938 39 C s 408 1.943938 40 C s - 454 -1.943938 45 C s 468 1.943938 46 C s - - Vector 841 Occ=0.000000D+00 E= 3.146633D+00 Symmetry=b1g - MO Center= 1.9D-08, -7.3D-09, -1.7D-13, r^2= 9.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 1.863881 9 C s 84 -1.863881 10 C s - 778 -1.863881 75 C s 792 1.863881 76 C s - 42 -1.232025 7 C s 56 1.232025 8 C s - 806 1.232025 77 C s 820 -1.232025 78 C s - 204 1.211704 22 C s 218 -1.211704 23 C s - - Vector 842 Occ=0.000000D+00 E= 3.159157D+00 Symmetry=b2u - MO Center= -1.8D-08, 3.1D-10, -1.5D-13, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 5.584824 42 C s 438 -5.584824 43 C s - 394 -4.259825 39 C s 408 4.259825 40 C s - 454 -4.259825 45 C s 468 4.259825 46 C s - 338 -2.690752 35 C s 352 2.690752 36 C s - 510 -2.690752 49 C s 524 2.690752 50 C s - - Vector 843 Occ=0.000000D+00 E= 3.171100D+00 Symmetry=b1g - MO Center= -1.4D-09, -1.6D-10, 9.5D-15, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 3.737236 35 C s 352 -3.737236 36 C s - 510 -3.737236 49 C s 524 3.737236 50 C s - 339 -3.086581 35 C px 353 3.086581 36 C px - 511 -3.086581 49 C px 525 3.086581 50 C px - 306 -2.736812 31 C s 320 2.736812 32 C s - - Vector 844 Occ=0.000000D+00 E= 3.185341D+00 Symmetry=b2u - MO Center= -1.6D-10, 1.4D-10, -1.5D-13, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 5.651880 39 C s 408 -5.651880 40 C s - 454 5.651880 45 C s 468 -5.651880 46 C s - 424 -5.450214 42 C s 438 5.450214 43 C s - 426 -2.894343 42 C py 440 -2.894343 43 C py - 338 2.751339 35 C s 352 -2.751339 36 C s - - Vector 845 Occ=0.000000D+00 E= 3.191612D+00 Symmetry=b1g - MO Center= -5.7D-11, -1.6D-10, -6.8D-14, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 340 2.585382 35 C py 354 2.585382 36 C py - 396 -2.584836 39 C py 410 -2.584836 40 C py - 456 2.584836 45 C py 470 2.584836 46 C py - 512 -2.585382 49 C py 526 -2.585382 50 C py - 338 2.555649 35 C s 352 -2.555649 36 C s - - Vector 846 Occ=0.000000D+00 E= 3.214996D+00 Symmetry=ag - MO Center= 6.7D-08, 1.9D-09, -3.9D-14, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 0.897427 9 C s 84 0.897427 10 C s - 778 0.897427 75 C s 792 0.897427 76 C s - 116 -0.692783 14 C s 130 -0.692783 15 C s - 732 -0.692783 70 C s 746 -0.692783 71 C s - 278 -0.634255 29 C s 292 -0.634255 30 C s - - Vector 847 Occ=0.000000D+00 E= 3.217461D+00 Symmetry=b3u - MO Center= -6.7D-08, 7.2D-09, -5.0D-14, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 0.880080 9 C s 84 0.880080 10 C s - 778 -0.880080 75 C s 792 -0.880080 76 C s - 116 -0.703717 14 C s 130 -0.703717 15 C s - 732 0.703717 70 C s 746 0.703717 71 C s - 117 0.591147 14 C px 131 0.591147 15 C px - - Vector 848 Occ=0.000000D+00 E= 3.247384D+00 Symmetry=b2u - MO Center= -4.1D-10, -2.0D-09, 4.9D-14, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 2.149566 31 C s 320 -2.149566 32 C s - 542 2.149566 53 C s 556 -2.149566 54 C s - 424 -1.897590 42 C s 438 1.897590 43 C s - 278 -1.401216 29 C s 292 1.401216 30 C s - 570 -1.401216 55 C s 584 1.401216 56 C s - - Vector 849 Occ=0.000000D+00 E= 3.274972D+00 Symmetry=b1g - MO Center= 1.1D-08, -1.4D-09, 2.6D-14, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 1.565063 39 C py 410 1.565063 40 C py - 456 -1.565063 45 C py 470 -1.565063 46 C py - 340 -1.284614 35 C py 354 -1.284614 36 C py - 512 1.284614 49 C py 526 1.284614 50 C py - 278 1.250800 29 C s 292 -1.250800 30 C s - - Vector 850 Occ=0.000000D+00 E= 3.289339D+00 Symmetry=ag - MO Center= 2.4D-07, -2.8D-10, -1.1D-13, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 -0.931987 31 C s 320 -0.931987 32 C s - 542 -0.931987 53 C s 556 -0.931987 54 C s - 338 0.920529 35 C s 352 0.920529 36 C s - 510 0.920529 49 C s 524 0.920529 50 C s - 232 0.877498 24 C s 246 0.877498 25 C s - - Vector 851 Occ=0.000000D+00 E= 3.293451D+00 Symmetry=b3u - MO Center= -2.4D-07, 4.5D-10, 7.4D-15, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 232 0.872004 24 C s 246 0.872004 25 C s - 616 -0.872004 60 C s 630 -0.872004 61 C s - 338 0.835839 35 C s 352 0.835839 36 C s - 510 -0.835839 49 C s 524 -0.835839 50 C s - 306 -0.808964 31 C s 320 -0.808964 32 C s - - Vector 852 Occ=0.000000D+00 E= 3.329955D+00 Symmetry=b2u - MO Center= -3.4D-08, -9.2D-10, 6.2D-14, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 1.447389 31 C s 320 -1.447389 32 C s - 542 1.447389 53 C s 556 -1.447389 54 C s - 234 1.220862 24 C py 248 1.220862 25 C py - 424 -1.225869 42 C s 438 1.225869 43 C s - 618 1.220862 60 C py 632 1.220862 61 C py - - Vector 853 Occ=0.000000D+00 E= 3.359035D+00 Symmetry=b1g - MO Center= 2.4D-08, -3.0D-10, 9.8D-14, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.559310 29 C s 292 -1.559310 30 C s - 570 -1.559310 55 C s 584 1.559310 56 C s - 340 -1.402408 35 C py 354 -1.402408 36 C py - 512 1.402408 49 C py 526 1.402408 50 C py - 396 1.306130 39 C py 410 1.306130 40 C py - - Vector 854 Occ=0.000000D+00 E= 3.409043D+00 Symmetry=b2u - MO Center= -3.7D-10, 3.6D-10, 4.1D-14, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 1.578332 35 C s 352 -1.578332 36 C s - 510 1.578332 49 C s 524 -1.578332 50 C s - 307 -1.377612 31 C px 321 1.377612 32 C px - 543 1.377612 53 C px 557 -1.377612 54 C px - 266 1.030611 28 N py 600 1.030611 57 N py - - Vector 855 Occ=0.000000D+00 E= 3.443480D+00 Symmetry=ag - MO Center= -1.9D-11, 5.0D-11, 1.0D-13, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.126327 29 C s 292 1.126327 30 C s - 570 1.126327 55 C s 584 1.126327 56 C s - 306 -0.847654 31 C s 320 -0.847654 32 C s - 542 -0.847654 53 C s 556 -0.847654 54 C s - 232 -0.829573 24 C s 246 -0.829573 25 C s - - Vector 856 Occ=0.000000D+00 E= 3.443747D+00 Symmetry=b3u - MO Center= 1.9D-10, -2.7D-10, 9.6D-14, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.124511 29 C s 292 1.124511 30 C s - 570 -1.124511 55 C s 584 -1.124511 56 C s - 232 -0.836343 24 C s 246 -0.836343 25 C s - 616 0.836343 60 C s 630 0.836343 61 C s - 306 -0.823779 31 C s 320 -0.823779 32 C s - - Vector 857 Occ=0.000000D+00 E= 3.446067D+00 Symmetry=b1g - MO Center= -1.7D-09, 9.2D-10, 6.6D-14, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 1.470304 9 C s 84 -1.470304 10 C s - 778 -1.470304 75 C s 792 1.470304 76 C s - 43 -1.298878 7 C px 57 1.298878 8 C px - 807 -1.298878 77 C px 821 1.298878 78 C px - 100 -1.169810 11 N py 766 1.169810 74 N py - - Vector 858 Occ=0.000000D+00 E= 3.459001D+00 Symmetry=ag - MO Center= 1.9D-10, 1.6D-11, 5.9D-14, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 1.125693 14 C py 132 -1.125693 15 C py - 734 1.125693 70 C py 748 -1.125693 71 C py - 177 1.094314 20 N px 191 1.094314 21 N px - 234 -1.091232 24 C py 248 1.091232 25 C py - 618 -1.091232 60 C py 632 1.091232 61 C py - - Vector 859 Occ=0.000000D+00 E= 3.459120D+00 Symmetry=b3u - MO Center= 6.3D-10, -3.3D-10, 6.2D-14, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 1.122895 14 C py 132 -1.122895 15 C py - 734 -1.122895 70 C py 748 1.122895 71 C py - 177 1.092620 20 N px 191 1.092620 21 N px - 673 1.092620 64 N px 687 1.092620 65 N px - 234 -1.081821 24 C py 248 1.081821 25 C py - - Vector 860 Occ=0.000000D+00 E= 3.472319D+00 Symmetry=b2u - MO Center= 9.4D-09, 3.9D-10, 8.6D-14, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 1.514446 9 C s 84 -1.514446 10 C s - 778 1.514446 75 C s 792 -1.514446 76 C s - 43 -1.274033 7 C px 57 1.274033 8 C px - 807 1.274033 77 C px 821 -1.274033 78 C px - 100 -1.101008 11 N py 766 -1.101008 74 N py - - Vector 861 Occ=0.000000D+00 E= 3.510692D+00 Symmetry=b1g - MO Center= -7.4D-09, 3.9D-11, 7.6D-14, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 -1.592549 39 C py 410 -1.592549 40 C py - 456 1.592549 45 C py 470 1.592549 46 C py - 307 1.552505 31 C px 321 -1.552505 32 C px - 543 1.552505 53 C px 557 -1.552505 54 C px - 266 -1.253464 28 N py 600 1.253464 57 N py - - Vector 862 Occ=0.000000D+00 E= 3.557763D+00 Symmetry=b2u - MO Center= -4.1D-11, 1.3D-10, 8.4D-14, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 1.606030 39 C s 408 -1.606030 40 C s - 454 1.606030 45 C s 468 -1.606030 46 C s - 424 -1.573820 42 C s 438 1.573820 43 C s - 339 1.419918 35 C px 353 -1.419918 36 C px - 511 -1.419918 49 C px 525 1.419918 50 C px - - Vector 863 Occ=0.000000D+00 E= 3.623470D+00 Symmetry=b2u - MO Center= 4.6D-09, 4.4D-11, 6.0D-14, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 1.536017 39 C py 410 1.536017 40 C py - 456 1.536017 45 C py 470 1.536017 46 C py - 307 -1.270906 31 C px 321 1.270906 32 C px - 543 1.270906 53 C px 557 -1.270906 54 C px - 340 -1.244505 35 C py 354 -1.244505 36 C py - - Vector 864 Occ=0.000000D+00 E= 3.652199D+00 Symmetry=b1g - MO Center= -4.6D-09, 2.7D-11, 5.5D-14, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 -1.093231 35 C s 352 1.093231 36 C s - 510 1.093231 49 C s 524 -1.093231 50 C s - 307 1.070301 31 C px 321 -1.070301 32 C px - 543 1.070301 53 C px 557 -1.070301 54 C px - 278 0.994284 29 C s 292 -0.994284 30 C s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 14339.845545355545 0.000000000000 0.000000000000 - 0.000000000000 145931.325740887638 0.000000000000 - 0.000000000000 0.000000000000 160271.171286243130 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -193.000000 -193.000000 386.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 -0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - - 2 2 0 0 -145.351327 -38269.413556 -38269.413556 76393.475784 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -185.725237 -3955.625174 -3955.625174 7725.525112 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -250.843262 -125.421631 -125.421631 0.000000 - - int_init: cando_txs set to always be F - int_init: cando_txs set to always be F - NWChem TDDFT Module - ------------------- - - - p2ta_VEMExc_StressTest: Porphyrin in DMSO with RI fitting - - - General Information - ------------------- - No. of orbitals : 1728 - Alpha orbitals : 864 - Beta orbitals : 864 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 864 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.00 - CAM-Becke88 Exchange Functional 1.00 - Lee-Yang-Parr Correlation Functional 1.00 - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.33 - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 386 - Alpha electrons : 193 - Beta electrons : 193 - No. of roots : 5 - Max subspacesize : 5000 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - van der Waals surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -24.14363160 -2.55902249 0.00000000 1.200 - 2 -24.14363160 2.55902249 0.00000000 1.200 - 3 -22.53939260 -1.27403438 0.00000000 1.850 - 4 -22.53939260 1.27403438 0.00000000 1.850 - 5 -20.62731559 -5.98910113 0.00000000 1.200 - 6 -20.62731559 5.98910113 0.00000000 1.200 - 7 -19.89984972 -2.03995295 0.00000000 1.850 - 8 -19.89984972 2.03995295 0.00000000 1.850 - 9 -19.13913992 -4.56288207 0.00000000 1.850 - 10 -19.13913992 4.56288207 0.00000000 1.850 - 11 -18.33900250 0.00000000 0.00000000 1.890 - 12 -17.11214248 -9.64951356 0.00000000 1.200 - 13 -17.11214248 9.64951356 0.00000000 1.200 - 14 -16.67674415 -5.45777918 0.00000000 1.850 - 15 -16.67674415 5.45777918 0.00000000 1.850 - 16 -15.84899885 -8.02982550 0.00000000 1.850 - 17 -15.84899885 8.02982550 0.00000000 1.850 - 18 -14.56318155 -2.05661185 0.00000000 1.200 - 19 -14.56318155 2.05661185 0.00000000 1.200 - 20 -14.54605729 -3.98659059 0.00000000 1.890 - 21 -14.54605729 3.98659059 0.00000000 1.890 - 22 -13.26886156 -8.03518743 0.00000000 1.850 - 23 -13.26886156 8.03518743 0.00000000 1.850 - 24 -12.43102269 -5.46592885 0.00000000 1.850 - 25 -12.43102269 5.46592885 0.00000000 1.850 - 26 -12.00931985 -9.65721935 0.00000000 1.200 - 27 -12.00931985 9.65721935 0.00000000 1.200 - 28 -10.69282476 0.00000000 0.00000000 1.890 - 29 -9.95223349 -4.59147379 0.00000000 1.850 - 30 -9.95223349 4.59147379 0.00000000 1.850 - 31 -9.19250194 -2.08868209 0.00000000 1.850 - 32 -9.19250194 2.08868209 0.00000000 1.850 - 33 -8.44402683 -5.99606269 0.00000000 1.200 - 34 -8.44402683 5.99606269 0.00000000 1.200 - 35 -6.52233904 -1.35448310 0.00000000 1.850 - 36 -6.52233904 1.35448310 0.00000000 1.850 - 37 -4.50040525 -2.73535752 0.00000000 1.890 - 38 -4.50040525 2.73535752 0.00000000 1.890 - 39 -2.28808117 -1.35847964 0.00000000 1.850 - 40 -2.28808117 1.35847964 0.00000000 1.850 - 41 0.00000000 -4.70937134 0.00000000 1.200 - 42 0.00000000 -2.65092222 0.00000000 1.850 - 43 0.00000000 2.65092222 0.00000000 1.850 - 44 0.00000000 4.70937134 0.00000000 1.200 - 45 2.28808117 -1.35847964 0.00000000 1.850 - 46 2.28808117 1.35847964 0.00000000 1.850 - 47 4.50040525 -2.73535752 0.00000000 1.890 - 48 4.50040525 2.73535752 0.00000000 1.890 - 49 6.52233904 -1.35448310 0.00000000 1.850 - 50 6.52233904 1.35448310 0.00000000 1.850 - 51 8.44402683 -5.99606269 0.00000000 1.200 - 52 8.44402683 5.99606269 0.00000000 1.200 - 53 9.19250194 -2.08868209 0.00000000 1.850 - 54 9.19250194 2.08868209 0.00000000 1.850 - 55 9.95223349 -4.59147379 0.00000000 1.850 - 56 9.95223349 4.59147379 0.00000000 1.850 - 57 10.69282476 0.00000000 0.00000000 1.890 - 58 12.00931985 -9.65721935 0.00000000 1.200 - 59 12.00931985 9.65721935 0.00000000 1.200 - 60 12.43102269 -5.46592885 0.00000000 1.850 - 61 12.43102269 5.46592885 0.00000000 1.850 - 62 13.26886156 -8.03518743 0.00000000 1.850 - 63 13.26886156 8.03518743 0.00000000 1.850 - 64 14.54605729 -3.98659059 0.00000000 1.890 - 65 14.54605729 3.98659059 0.00000000 1.890 - 66 14.56318155 -2.05661185 0.00000000 1.200 - 67 14.56318155 2.05661185 0.00000000 1.200 - 68 15.84899885 -8.02982550 0.00000000 1.850 - 69 15.84899885 8.02982550 0.00000000 1.850 - 70 16.67674415 -5.45777918 0.00000000 1.850 - 71 16.67674415 5.45777918 0.00000000 1.850 - 72 17.11214248 -9.64951356 0.00000000 1.200 - 73 17.11214248 9.64951356 0.00000000 1.200 - 74 18.33900250 0.00000000 0.00000000 1.890 - 75 19.13913992 -4.56288207 0.00000000 1.850 - 76 19.13913992 4.56288207 0.00000000 1.850 - 77 19.89984972 -2.03995295 0.00000000 1.850 - 78 19.89984972 2.03995295 0.00000000 1.850 - 79 20.62731559 -5.98910113 0.00000000 1.200 - 80 20.62731559 5.98910113 0.00000000 1.200 - 81 22.53939260 -1.27403438 0.00000000 1.850 - 82 22.53939260 1.27403438 0.00000000 1.850 - 83 24.14363160 -2.55902249 0.00000000 1.200 - 84 24.14363160 2.55902249 0.00000000 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 54, 0 ) 0 - 2 ( 54, 0 ) 0 - 3 ( 52, 0 ) 0 - 4 ( 52, 0 ) 0 - 5 ( 56, 0 ) 0 - 6 ( 56, 0 ) 0 - 7 ( 24, 0 ) 0 - 8 ( 24, 0 ) 0 - 9 ( 46, 0 ) 0 - 10 ( 46, 0 ) 0 - 11 ( 40, 0 ) 0 - 12 ( 54, 0 ) 0 - 13 ( 54, 0 ) 0 - 14 ( 30, 0 ) 0 - 15 ( 30, 0 ) 0 - 16 ( 50, 0 ) 0 - 17 ( 50, 0 ) 0 - 18 ( 14, 0 ) 0 - 19 ( 14, 0 ) 0 - 20 ( 40, 0 ) 0 - 21 ( 40, 0 ) 0 - 22 ( 50, 0 ) 0 - 23 ( 50, 0 ) 0 - 24 ( 30, 0 ) 0 - 25 ( 30, 0 ) 0 - 26 ( 54, 0 ) 0 - 27 ( 54, 0 ) 0 - 28 ( 40, 0 ) 0 - 29 ( 42, 0 ) 0 - 30 ( 42, 0 ) 0 - 31 ( 26, 0 ) 0 - 32 ( 26, 0 ) 0 - 33 ( 52, 0 ) 0 - 34 ( 52, 0 ) 0 - 35 ( 26, 0 ) 0 - 36 ( 26, 0 ) 0 - 37 ( 58, 0 ) 0 - 38 ( 58, 0 ) 0 - 39 ( 26, 0 ) 0 - 40 ( 26, 0 ) 0 - 41 ( 48, 0 ) 0 - 42 ( 36, 0 ) 0 - 43 ( 36, 0 ) 0 - 44 ( 48, 0 ) 0 - 45 ( 26, 0 ) 0 - 46 ( 26, 0 ) 0 - 47 ( 58, 0 ) 0 - 48 ( 58, 0 ) 0 - 49 ( 26, 0 ) 0 - 50 ( 26, 0 ) 0 - 51 ( 52, 0 ) 0 - 52 ( 52, 0 ) 0 - 53 ( 26, 0 ) 0 - 54 ( 26, 0 ) 0 - 55 ( 42, 0 ) 0 - 56 ( 42, 0 ) 0 - 57 ( 40, 0 ) 0 - 58 ( 54, 0 ) 0 - 59 ( 54, 0 ) 0 - 60 ( 30, 0 ) 0 - 61 ( 30, 0 ) 0 - 62 ( 50, 0 ) 0 - 63 ( 50, 0 ) 0 - 64 ( 40, 0 ) 0 - 65 ( 40, 0 ) 0 - 66 ( 14, 0 ) 0 - 67 ( 14, 0 ) 0 - 68 ( 50, 0 ) 0 - 69 ( 50, 0 ) 0 - 70 ( 30, 0 ) 0 - 71 ( 30, 0 ) 0 - 72 ( 54, 0 ) 0 - 73 ( 54, 0 ) 0 - 74 ( 40, 0 ) 0 - 75 ( 46, 0 ) 0 - 76 ( 46, 0 ) 0 - 77 ( 24, 0 ) 0 - 78 ( 24, 0 ) 0 - 79 ( 56, 0 ) 0 - 80 ( 56, 0 ) 0 - 81 ( 52, 0 ) 0 - 82 ( 52, 0 ) 0 - 83 ( 54, 0 ) 0 - 84 ( 54, 0 ) 0 - number of -cosmo- surface points = 3464 - molecular surface = 715.772 angstrom**2 - molecular volume = 757.764 angstrom**3 - nat: 84 - ixmem: 360248 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = -0.683 - SMD-CDS SASA (angstrom**2) = 768.830 - - - Memory Information - ------------------ - Available GA space size is 5706717262 doubles - Available MA space size is 228427356 doubles - Length of a trial vector is 129503 - Estimated peak GA usage is 2624200854 doubles - Estimated peak MA usage is 18000 doubles - - 5 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 193 194 b2u -0.255 -0.056 5.436 - 2 1 192 194 b1g -0.263 -0.056 5.634 - 3 1 191 194 b3u -0.266 -0.056 5.720 - 4 1 190 194 ag -0.266 -0.056 5.730 - 5 1 193 195 b1g -0.255 -0.044 5.765 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 5 0 0.22E+00 0.10+100 125.6 - 2 15 0 0.13E+00 0.40E-01 302.1 - 3 25 0 0.88E-01 0.15E-01 303.1 - 4 35 0 0.59E-01 0.82E-02 303.4 - 5 45 0 0.44E-01 0.59E-02 303.7 - 6 55 0 0.25E-01 0.25E-02 303.3 - 7 65 0 0.15E-01 0.64E-03 303.5 - 8 75 0 0.79E-02 0.23E-03 304.2 - 9 84 1 0.20E-02 0.36E-04 138.6 - 10 92 1 0.78E-03 0.32E-05 133.4 - 11 98 3 0.28E-03 0.54E-06 128.2 - 12 101 4 0.12E-03 0.81E-07 119.0 - 13 102 5 0.64E-04 0.71E-08 112.2 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -2419.325776925551 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b2u 0.072054903 a.u. 1.9607 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.94522 Z -0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0429175087 - Electric Quadrupole 0.0000000000 - Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0429175087 - - sigma_e = 8.3307 Angstrom - sigma_h = 8.3776 Angstrom - |d_h->e| = 0.0000 Angstrom - d_exc = 4.7110 Angstrom - d_CD1 = 0.0469 Angstrom - d_CD2 = -8.3542 Angstrom - d_CD3 = 4.7110 Angstrom - Pearson C.C. = 0.8410 - - Occ. 174 b2g --- Virt. 200 au -0.06248 X - Occ. 175 b3g --- Virt. 204 b1u 0.05771 X - Occ. 176 b1u --- Virt. 201 b3g -0.07026 X - Occ. 177 au --- Virt. 205 b2g 0.06297 X - Occ. 189 b3g --- Virt. 198 b1u 0.08167 X - Occ. 190 b1u --- Virt. 197 b3g -0.42808 X - Occ. 190 b1u --- Virt. 197 b3g -0.12551 Y - Occ. 191 b2g --- Virt. 196 au -0.44881 X - Occ. 191 b2g --- Virt. 196 au -0.12546 Y - Occ. 191 b2g --- Virt. 200 au -0.05002 X - Occ. 191 b2g --- Virt. 202 au -0.05059 X - Occ. 192 au --- Virt. 195 b2g -0.52205 X - Occ. 192 au --- Virt. 195 b2g -0.10350 Y - Occ. 193 b3g --- Virt. 194 b1u -0.54550 X - Occ. 193 b3g --- Virt. 194 b1u -0.08070 Y - Occ. 193 b3g --- Virt. 198 b1u 0.23625 X - Occ. 193 b3g --- Virt. 198 b1u 0.06542 Y - ---------------------------------------------------------------------------- - Root 2 singlet b1g 0.072523426 a.u. 1.9735 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 12.26516 XZ 0.00000 - Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000003056 - Magnetic Dipole 0.0000027888 - Total Oscillator Strength 0.0000030944 - - sigma_e = 8.3789 Angstrom - sigma_h = 8.4046 Angstrom - |d_h->e| = 0.0000 Angstrom - d_exc = 4.6610 Angstrom - d_CD1 = 0.0257 Angstrom - d_CD2 = -8.3918 Angstrom - d_CD3 = 4.6610 Angstrom - Pearson C.C. = 0.8458 - - Occ. 174 b2g --- Virt. 201 b3g -0.07245 X - Occ. 175 b3g --- Virt. 205 b2g 0.05814 X - Occ. 176 b1u --- Virt. 200 au -0.05827 X - Occ. 177 au --- Virt. 204 b1u 0.06321 X - Occ. 189 b3g --- Virt. 195 b2g -0.08102 X - Occ. 190 b1u --- Virt. 196 au -0.45244 X - Occ. 190 b1u --- Virt. 196 au -0.12526 Y - Occ. 190 b1u --- Virt. 200 au -0.05240 X - Occ. 190 b1u --- Virt. 202 au -0.05236 X - Occ. 191 b2g --- Virt. 197 b3g -0.43371 X - Occ. 191 b2g --- Virt. 197 b3g -0.12563 Y - Occ. 192 au --- Virt. 194 b1u -0.50014 X - Occ. 192 au --- Virt. 194 b1u -0.08246 Y - Occ. 192 au --- Virt. 198 b1u 0.25432 X - Occ. 192 au --- Virt. 198 b1u 0.06666 Y - Occ. 193 b3g --- Virt. 195 b2g -0.54994 X - Occ. 193 b3g --- Virt. 195 b2g -0.10323 Y - ---------------------------------------------------------------------------- - Root 3 singlet b3u 0.084255191 a.u. 2.2927 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.59608 Y -0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0199579716 - Electric Quadrupole 0.0000000000 - Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0199579716 - - sigma_e = 8.3311 Angstrom - sigma_h = 8.3563 Angstrom - |d_h->e| = 0.0000 Angstrom - d_exc = 4.8209 Angstrom - d_CD1 = 0.0252 Angstrom - d_CD2 = -8.3437 Angstrom - d_CD3 = 4.8209 Angstrom - Pearson C.C. = 0.8331 - - Occ. 177 au --- Virt. 201 b3g 0.06582 X - Occ. 189 b3g --- Virt. 196 au 0.05760 X - Occ. 189 b3g --- Virt. 200 au 0.06380 X - Occ. 190 b1u --- Virt. 195 b2g -0.48744 X - Occ. 190 b1u --- Virt. 195 b2g -0.07428 Y - Occ. 191 b2g --- Virt. 194 b1u -0.47056 X - Occ. 191 b2g --- Virt. 194 b1u -0.05887 Y - Occ. 191 b2g --- Virt. 198 b1u 0.23073 X - Occ. 192 au --- Virt. 197 b3g 0.45879 X - Occ. 192 au --- Virt. 197 b3g 0.09298 Y - Occ. 193 b3g --- Virt. 196 au 0.52315 X - Occ. 193 b3g --- Virt. 196 au 0.09226 Y - ---------------------------------------------------------------------------- - Root 4 singlet ag 0.084923310 a.u. 2.3109 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.00000 Z 0.00000 - Transition Moments XX 1.72387 XY -0.00000 XZ -0.00000 - Transition Moments YY -1.22803 YZ 0.00000 ZZ 0.00745 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000000072 - Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0000000072 - - sigma_e = 8.3716 Angstrom - sigma_h = 8.3851 Angstrom - |d_h->e| = 0.0000 Angstrom - d_exc = 4.7662 Angstrom - d_CD1 = 0.0135 Angstrom - d_CD2 = -8.3784 Angstrom - d_CD3 = 4.7662 Angstrom - Pearson C.C. = 0.8382 - - Occ. 174 b2g --- Virt. 205 b2g -0.05070 X - Occ. 175 b3g --- Virt. 201 b3g -0.06086 X - Occ. 177 au --- Virt. 200 au -0.06108 X - Occ. 189 b3g --- Virt. 197 b3g -0.08564 X - Occ. 190 b1u --- Virt. 194 b1u 0.48372 X - Occ. 190 b1u --- Virt. 194 b1u 0.05605 Y - Occ. 190 b1u --- Virt. 198 b1u -0.23657 X - Occ. 191 b2g --- Virt. 195 b2g 0.50603 X - Occ. 191 b2g --- Virt. 195 b2g 0.07264 Y - Occ. 192 au --- Virt. 196 au -0.48167 X - Occ. 192 au --- Virt. 196 au -0.09322 Y - Occ. 193 b3g --- Virt. 197 b3g -0.46294 X - Occ. 193 b3g --- Virt. 197 b3g -0.09001 Y - ---------------------------------------------------------------------------- - Root 5 singlet b2u 0.113481191 a.u. 3.0880 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -1.34979 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.1378361816 - Electric Quadrupole 0.0000000000 - Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.1378361816 - - sigma_e = 4.7101 Angstrom - sigma_h = 6.8348 Angstrom - |d_h->e| = 0.0000 Angstrom - d_exc = 6.3697 Angstrom - d_CD1 = 2.1246 Angstrom - d_CD2 = -5.7725 Angstrom - d_CD3 = 6.3697 Angstrom - Pearson C.C. = 0.4399 - - Occ. 177 au --- Virt. 199 b2g 0.07510 X - Occ. 188 b2g --- Virt. 196 au -0.09699 X - Occ. 188 b2g --- Virt. 200 au 0.08338 X - Occ. 189 b3g --- Virt. 194 b1u 0.27408 X - Occ. 189 b3g --- Virt. 198 b1u 0.18138 X - Occ. 190 b1u --- Virt. 197 b3g 0.24219 X - Occ. 191 b2g --- Virt. 196 au 0.25108 X - Occ. 192 au --- Virt. 195 b2g 0.05307 Y - Occ. 192 au --- Virt. 199 b2g -0.22169 X - Occ. 193 b3g --- Virt. 194 b1u -0.63496 X - Occ. 193 b3g --- Virt. 194 b1u 0.05155 Y - Occ. 193 b3g --- Virt. 198 b1u -0.52921 X - - Target root = 1 - Target symmetry = none - Ground state energy = -2419.325776925551 - Excitation energy = 0.072054902928 - Excited state energy = -2419.253722022623 - - stored tddft:energy -2419.2537220226227 - fn_civecs: ./p2ta-vem-ri.civecs_singlet - open iostat 0 - - CI vectors are stored in ./p2ta-vem-ri.civecs_singlet - - - NWChem TDDFT Gradient Module - ---------------------------- - - - int_init: cando_txs set to always be F - int_init: cando_txs set to always be F - ./p2ta-vem-ri.civecs_singlet - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - van der Waals surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -24.14363160 -2.55902249 0.00000000 1.200 - 2 -24.14363160 2.55902249 0.00000000 1.200 - 3 -22.53939260 -1.27403438 0.00000000 1.850 - 4 -22.53939260 1.27403438 0.00000000 1.850 - 5 -20.62731559 -5.98910113 0.00000000 1.200 - 6 -20.62731559 5.98910113 0.00000000 1.200 - 7 -19.89984972 -2.03995295 0.00000000 1.850 - 8 -19.89984972 2.03995295 0.00000000 1.850 - 9 -19.13913992 -4.56288207 0.00000000 1.850 - 10 -19.13913992 4.56288207 0.00000000 1.850 - 11 -18.33900250 0.00000000 0.00000000 1.890 - 12 -17.11214248 -9.64951356 0.00000000 1.200 - 13 -17.11214248 9.64951356 0.00000000 1.200 - 14 -16.67674415 -5.45777918 0.00000000 1.850 - 15 -16.67674415 5.45777918 0.00000000 1.850 - 16 -15.84899885 -8.02982550 0.00000000 1.850 - 17 -15.84899885 8.02982550 0.00000000 1.850 - 18 -14.56318155 -2.05661185 0.00000000 1.200 - 19 -14.56318155 2.05661185 0.00000000 1.200 - 20 -14.54605729 -3.98659059 0.00000000 1.890 - 21 -14.54605729 3.98659059 0.00000000 1.890 - 22 -13.26886156 -8.03518743 0.00000000 1.850 - 23 -13.26886156 8.03518743 0.00000000 1.850 - 24 -12.43102269 -5.46592885 0.00000000 1.850 - 25 -12.43102269 5.46592885 0.00000000 1.850 - 26 -12.00931985 -9.65721935 0.00000000 1.200 - 27 -12.00931985 9.65721935 0.00000000 1.200 - 28 -10.69282476 0.00000000 0.00000000 1.890 - 29 -9.95223349 -4.59147379 0.00000000 1.850 - 30 -9.95223349 4.59147379 0.00000000 1.850 - 31 -9.19250194 -2.08868209 0.00000000 1.850 - 32 -9.19250194 2.08868209 0.00000000 1.850 - 33 -8.44402683 -5.99606269 0.00000000 1.200 - 34 -8.44402683 5.99606269 0.00000000 1.200 - 35 -6.52233904 -1.35448310 0.00000000 1.850 - 36 -6.52233904 1.35448310 0.00000000 1.850 - 37 -4.50040525 -2.73535752 0.00000000 1.890 - 38 -4.50040525 2.73535752 0.00000000 1.890 - 39 -2.28808117 -1.35847964 0.00000000 1.850 - 40 -2.28808117 1.35847964 0.00000000 1.850 - 41 0.00000000 -4.70937134 0.00000000 1.200 - 42 0.00000000 -2.65092222 0.00000000 1.850 - 43 0.00000000 2.65092222 0.00000000 1.850 - 44 0.00000000 4.70937134 0.00000000 1.200 - 45 2.28808117 -1.35847964 0.00000000 1.850 - 46 2.28808117 1.35847964 0.00000000 1.850 - 47 4.50040525 -2.73535752 0.00000000 1.890 - 48 4.50040525 2.73535752 0.00000000 1.890 - 49 6.52233904 -1.35448310 0.00000000 1.850 - 50 6.52233904 1.35448310 0.00000000 1.850 - 51 8.44402683 -5.99606269 0.00000000 1.200 - 52 8.44402683 5.99606269 0.00000000 1.200 - 53 9.19250194 -2.08868209 0.00000000 1.850 - 54 9.19250194 2.08868209 0.00000000 1.850 - 55 9.95223349 -4.59147379 0.00000000 1.850 - 56 9.95223349 4.59147379 0.00000000 1.850 - 57 10.69282476 0.00000000 0.00000000 1.890 - 58 12.00931985 -9.65721935 0.00000000 1.200 - 59 12.00931985 9.65721935 0.00000000 1.200 - 60 12.43102269 -5.46592885 0.00000000 1.850 - 61 12.43102269 5.46592885 0.00000000 1.850 - 62 13.26886156 -8.03518743 0.00000000 1.850 - 63 13.26886156 8.03518743 0.00000000 1.850 - 64 14.54605729 -3.98659059 0.00000000 1.890 - 65 14.54605729 3.98659059 0.00000000 1.890 - 66 14.56318155 -2.05661185 0.00000000 1.200 - 67 14.56318155 2.05661185 0.00000000 1.200 - 68 15.84899885 -8.02982550 0.00000000 1.850 - 69 15.84899885 8.02982550 0.00000000 1.850 - 70 16.67674415 -5.45777918 0.00000000 1.850 - 71 16.67674415 5.45777918 0.00000000 1.850 - 72 17.11214248 -9.64951356 0.00000000 1.200 - 73 17.11214248 9.64951356 0.00000000 1.200 - 74 18.33900250 0.00000000 0.00000000 1.890 - 75 19.13913992 -4.56288207 0.00000000 1.850 - 76 19.13913992 4.56288207 0.00000000 1.850 - 77 19.89984972 -2.03995295 0.00000000 1.850 - 78 19.89984972 2.03995295 0.00000000 1.850 - 79 20.62731559 -5.98910113 0.00000000 1.200 - 80 20.62731559 5.98910113 0.00000000 1.200 - 81 22.53939260 -1.27403438 0.00000000 1.850 - 82 22.53939260 1.27403438 0.00000000 1.850 - 83 24.14363160 -2.55902249 0.00000000 1.200 - 84 24.14363160 2.55902249 0.00000000 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 54, 0 ) 0 - 2 ( 54, 0 ) 0 - 3 ( 52, 0 ) 0 - 4 ( 52, 0 ) 0 - 5 ( 56, 0 ) 0 - 6 ( 56, 0 ) 0 - 7 ( 24, 0 ) 0 - 8 ( 24, 0 ) 0 - 9 ( 46, 0 ) 0 - 10 ( 46, 0 ) 0 - 11 ( 40, 0 ) 0 - 12 ( 54, 0 ) 0 - 13 ( 54, 0 ) 0 - 14 ( 30, 0 ) 0 - 15 ( 30, 0 ) 0 - 16 ( 50, 0 ) 0 - 17 ( 50, 0 ) 0 - 18 ( 14, 0 ) 0 - 19 ( 14, 0 ) 0 - 20 ( 40, 0 ) 0 - 21 ( 40, 0 ) 0 - 22 ( 50, 0 ) 0 - 23 ( 50, 0 ) 0 - 24 ( 30, 0 ) 0 - 25 ( 30, 0 ) 0 - 26 ( 54, 0 ) 0 - 27 ( 54, 0 ) 0 - 28 ( 40, 0 ) 0 - 29 ( 42, 0 ) 0 - 30 ( 42, 0 ) 0 - 31 ( 26, 0 ) 0 - 32 ( 26, 0 ) 0 - 33 ( 52, 0 ) 0 - 34 ( 52, 0 ) 0 - 35 ( 26, 0 ) 0 - 36 ( 26, 0 ) 0 - 37 ( 58, 0 ) 0 - 38 ( 58, 0 ) 0 - 39 ( 26, 0 ) 0 - 40 ( 26, 0 ) 0 - 41 ( 48, 0 ) 0 - 42 ( 36, 0 ) 0 - 43 ( 36, 0 ) 0 - 44 ( 48, 0 ) 0 - 45 ( 26, 0 ) 0 - 46 ( 26, 0 ) 0 - 47 ( 58, 0 ) 0 - 48 ( 58, 0 ) 0 - 49 ( 26, 0 ) 0 - 50 ( 26, 0 ) 0 - 51 ( 52, 0 ) 0 - 52 ( 52, 0 ) 0 - 53 ( 26, 0 ) 0 - 54 ( 26, 0 ) 0 - 55 ( 42, 0 ) 0 - 56 ( 42, 0 ) 0 - 57 ( 40, 0 ) 0 - 58 ( 54, 0 ) 0 - 59 ( 54, 0 ) 0 - 60 ( 30, 0 ) 0 - 61 ( 30, 0 ) 0 - 62 ( 50, 0 ) 0 - 63 ( 50, 0 ) 0 - 64 ( 40, 0 ) 0 - 65 ( 40, 0 ) 0 - 66 ( 14, 0 ) 0 - 67 ( 14, 0 ) 0 - 68 ( 50, 0 ) 0 - 69 ( 50, 0 ) 0 - 70 ( 30, 0 ) 0 - 71 ( 30, 0 ) 0 - 72 ( 54, 0 ) 0 - 73 ( 54, 0 ) 0 - 74 ( 40, 0 ) 0 - 75 ( 46, 0 ) 0 - 76 ( 46, 0 ) 0 - 77 ( 24, 0 ) 0 - 78 ( 24, 0 ) 0 - 79 ( 56, 0 ) 0 - 80 ( 56, 0 ) 0 - 81 ( 52, 0 ) 0 - 82 ( 52, 0 ) 0 - 83 ( 54, 0 ) 0 - 84 ( 54, 0 ) 0 - number of -cosmo- surface points = 3464 - molecular surface = 715.772 angstrom**2 - molecular volume = 757.764 angstrom**3 - nat: 84 - ixmem: 360248 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = -0.683 - SMD-CDS SASA (angstrom**2) = 768.830 - - p2ta_VEMExc_StressTest: Porphyrin in DMSO with RI fitting - - - Calculated gradients of: - Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 8269.5s wall: 8269.5s - - nroot: 1 -TDDFT Energy Check( 1) = 0.07205490291960 - - -Iterative solution of linear equations - No. of variables 129503 - No. of equations 1 - Maximum subspace 40 - Iterations 250 - Convergence 1.0D-05 - Start time 8820.0 - - - iter nsub residual time - ---- ------ -------- --------- - 1 1 4.14D-03 8931.6 - 2 2 1.90D-03 9043.8 - 3 3 1.50D-03 9156.4 - 4 4 1.17D-03 9268.1 - 5 5 5.09D-04 9380.7 - 6 6 3.10D-04 9492.1 - 7 7 1.24D-04 9604.3 - 8 8 3.39D-05 9716.0 - 9 9 1.56D-05 9827.6 - 10 10 5.59D-06 9938.8 - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - Multipole analysis of the density - --------------------------------- - - L x y z total - - - - - ----- - 0 0 0 0 -0.000000 - - 1 1 0 0 0.000000 - 1 0 1 0 -0.000000 - 1 0 0 1 -0.000000 - - 2 2 0 0 -140.293449 - 2 1 1 0 0.000000 - 2 1 0 1 0.000000 - 2 0 2 0 -187.134143 - 2 0 1 1 -0.000000 - 2 0 0 2 -250.779361 - - - No. of electrons (tr(P*S)): 0.3860000E+03 - - - COSMO-VEM solvation results - --------------------------- - Reference for the VEM model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; - Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 - - excitation spectrum data: GS = initial state, ES = final state - iteration #2 - (1) GS equilibrium total free energy = -2419.3248721878 - (2) GS polarization free energy = -0.0459728374 ( -1.2510 eV) - (3) GSRF ES total free energy = -2419.2527091102 - (4) GSRF ES polarization free energy = -0.0452697029 ( -1.2319 eV) - (5) GSRF excitation energy (3) - (1) = 0.0721630777 ( 1.9637 eV) - (6) VEM ES total free energy = -2419.2527896180 - (7) VEM ES polarization free energy = -0.0452973699 ( -1.2326 eV) - (8) fast polarization component of (7) = -0.0232473236 ( -0.6326 eV) - (9) 1/2 * delV * delQdyn term = -0.0000276670 ( -0.0008 eV) - (10) VEM vertical excitation energy (6) - (1) = 0.0720825699 ( 1.9615 eV) - - TDDFT Gradient time cpu: 2202.3s wall: 2202.3s - - NWChem DFT Module - ----------------- - - - p2ta_VEMExc_StressTest: Porphyrin in DMSO with RI fitting - - - int_init: cando_txs set to always be F - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - H 6-31G* 2 2 2s - C 6-31G* 6 14 3s2p1d - N 6-31G* 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 165 - au 55 - b1g 151 - b1u 61 - b2g 59 - b2u 157 - b3g 57 - b3u 159 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - van der Waals surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -24.14363160 -2.55902249 0.00000000 1.200 - 2 -24.14363160 2.55902249 0.00000000 1.200 - 3 -22.53939260 -1.27403438 0.00000000 1.850 - 4 -22.53939260 1.27403438 0.00000000 1.850 - 5 -20.62731559 -5.98910113 0.00000000 1.200 - 6 -20.62731559 5.98910113 0.00000000 1.200 - 7 -19.89984972 -2.03995295 0.00000000 1.850 - 8 -19.89984972 2.03995295 0.00000000 1.850 - 9 -19.13913992 -4.56288207 0.00000000 1.850 - 10 -19.13913992 4.56288207 0.00000000 1.850 - 11 -18.33900250 0.00000000 0.00000000 1.890 - 12 -17.11214248 -9.64951356 0.00000000 1.200 - 13 -17.11214248 9.64951356 0.00000000 1.200 - 14 -16.67674415 -5.45777918 0.00000000 1.850 - 15 -16.67674415 5.45777918 0.00000000 1.850 - 16 -15.84899885 -8.02982550 0.00000000 1.850 - 17 -15.84899885 8.02982550 0.00000000 1.850 - 18 -14.56318155 -2.05661185 0.00000000 1.200 - 19 -14.56318155 2.05661185 0.00000000 1.200 - 20 -14.54605729 -3.98659059 0.00000000 1.890 - 21 -14.54605729 3.98659059 0.00000000 1.890 - 22 -13.26886156 -8.03518743 0.00000000 1.850 - 23 -13.26886156 8.03518743 0.00000000 1.850 - 24 -12.43102269 -5.46592885 0.00000000 1.850 - 25 -12.43102269 5.46592885 0.00000000 1.850 - 26 -12.00931985 -9.65721935 0.00000000 1.200 - 27 -12.00931985 9.65721935 0.00000000 1.200 - 28 -10.69282476 0.00000000 0.00000000 1.890 - 29 -9.95223349 -4.59147379 0.00000000 1.850 - 30 -9.95223349 4.59147379 0.00000000 1.850 - 31 -9.19250194 -2.08868209 0.00000000 1.850 - 32 -9.19250194 2.08868209 0.00000000 1.850 - 33 -8.44402683 -5.99606269 0.00000000 1.200 - 34 -8.44402683 5.99606269 0.00000000 1.200 - 35 -6.52233904 -1.35448310 0.00000000 1.850 - 36 -6.52233904 1.35448310 0.00000000 1.850 - 37 -4.50040525 -2.73535752 0.00000000 1.890 - 38 -4.50040525 2.73535752 0.00000000 1.890 - 39 -2.28808117 -1.35847964 0.00000000 1.850 - 40 -2.28808117 1.35847964 0.00000000 1.850 - 41 0.00000000 -4.70937134 0.00000000 1.200 - 42 0.00000000 -2.65092222 0.00000000 1.850 - 43 0.00000000 2.65092222 0.00000000 1.850 - 44 0.00000000 4.70937134 0.00000000 1.200 - 45 2.28808117 -1.35847964 0.00000000 1.850 - 46 2.28808117 1.35847964 0.00000000 1.850 - 47 4.50040525 -2.73535752 0.00000000 1.890 - 48 4.50040525 2.73535752 0.00000000 1.890 - 49 6.52233904 -1.35448310 0.00000000 1.850 - 50 6.52233904 1.35448310 0.00000000 1.850 - 51 8.44402683 -5.99606269 0.00000000 1.200 - 52 8.44402683 5.99606269 0.00000000 1.200 - 53 9.19250194 -2.08868209 0.00000000 1.850 - 54 9.19250194 2.08868209 0.00000000 1.850 - 55 9.95223349 -4.59147379 0.00000000 1.850 - 56 9.95223349 4.59147379 0.00000000 1.850 - 57 10.69282476 0.00000000 0.00000000 1.890 - 58 12.00931985 -9.65721935 0.00000000 1.200 - 59 12.00931985 9.65721935 0.00000000 1.200 - 60 12.43102269 -5.46592885 0.00000000 1.850 - 61 12.43102269 5.46592885 0.00000000 1.850 - 62 13.26886156 -8.03518743 0.00000000 1.850 - 63 13.26886156 8.03518743 0.00000000 1.850 - 64 14.54605729 -3.98659059 0.00000000 1.890 - 65 14.54605729 3.98659059 0.00000000 1.890 - 66 14.56318155 -2.05661185 0.00000000 1.200 - 67 14.56318155 2.05661185 0.00000000 1.200 - 68 15.84899885 -8.02982550 0.00000000 1.850 - 69 15.84899885 8.02982550 0.00000000 1.850 - 70 16.67674415 -5.45777918 0.00000000 1.850 - 71 16.67674415 5.45777918 0.00000000 1.850 - 72 17.11214248 -9.64951356 0.00000000 1.200 - 73 17.11214248 9.64951356 0.00000000 1.200 - 74 18.33900250 0.00000000 0.00000000 1.890 - 75 19.13913992 -4.56288207 0.00000000 1.850 - 76 19.13913992 4.56288207 0.00000000 1.850 - 77 19.89984972 -2.03995295 0.00000000 1.850 - 78 19.89984972 2.03995295 0.00000000 1.850 - 79 20.62731559 -5.98910113 0.00000000 1.200 - 80 20.62731559 5.98910113 0.00000000 1.200 - 81 22.53939260 -1.27403438 0.00000000 1.850 - 82 22.53939260 1.27403438 0.00000000 1.850 - 83 24.14363160 -2.55902249 0.00000000 1.200 - 84 24.14363160 2.55902249 0.00000000 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 54, 0 ) 0 - 2 ( 54, 0 ) 0 - 3 ( 52, 0 ) 0 - 4 ( 52, 0 ) 0 - 5 ( 56, 0 ) 0 - 6 ( 56, 0 ) 0 - 7 ( 24, 0 ) 0 - 8 ( 24, 0 ) 0 - 9 ( 46, 0 ) 0 - 10 ( 46, 0 ) 0 - 11 ( 40, 0 ) 0 - 12 ( 54, 0 ) 0 - 13 ( 54, 0 ) 0 - 14 ( 30, 0 ) 0 - 15 ( 30, 0 ) 0 - 16 ( 50, 0 ) 0 - 17 ( 50, 0 ) 0 - 18 ( 14, 0 ) 0 - 19 ( 14, 0 ) 0 - 20 ( 40, 0 ) 0 - 21 ( 40, 0 ) 0 - 22 ( 50, 0 ) 0 - 23 ( 50, 0 ) 0 - 24 ( 30, 0 ) 0 - 25 ( 30, 0 ) 0 - 26 ( 54, 0 ) 0 - 27 ( 54, 0 ) 0 - 28 ( 40, 0 ) 0 - 29 ( 42, 0 ) 0 - 30 ( 42, 0 ) 0 - 31 ( 26, 0 ) 0 - 32 ( 26, 0 ) 0 - 33 ( 52, 0 ) 0 - 34 ( 52, 0 ) 0 - 35 ( 26, 0 ) 0 - 36 ( 26, 0 ) 0 - 37 ( 58, 0 ) 0 - 38 ( 58, 0 ) 0 - 39 ( 26, 0 ) 0 - 40 ( 26, 0 ) 0 - 41 ( 48, 0 ) 0 - 42 ( 36, 0 ) 0 - 43 ( 36, 0 ) 0 - 44 ( 48, 0 ) 0 - 45 ( 26, 0 ) 0 - 46 ( 26, 0 ) 0 - 47 ( 58, 0 ) 0 - 48 ( 58, 0 ) 0 - 49 ( 26, 0 ) 0 - 50 ( 26, 0 ) 0 - 51 ( 52, 0 ) 0 - 52 ( 52, 0 ) 0 - 53 ( 26, 0 ) 0 - 54 ( 26, 0 ) 0 - 55 ( 42, 0 ) 0 - 56 ( 42, 0 ) 0 - 57 ( 40, 0 ) 0 - 58 ( 54, 0 ) 0 - 59 ( 54, 0 ) 0 - 60 ( 30, 0 ) 0 - 61 ( 30, 0 ) 0 - 62 ( 50, 0 ) 0 - 63 ( 50, 0 ) 0 - 64 ( 40, 0 ) 0 - 65 ( 40, 0 ) 0 - 66 ( 14, 0 ) 0 - 67 ( 14, 0 ) 0 - 68 ( 50, 0 ) 0 - 69 ( 50, 0 ) 0 - 70 ( 30, 0 ) 0 - 71 ( 30, 0 ) 0 - 72 ( 54, 0 ) 0 - 73 ( 54, 0 ) 0 - 74 ( 40, 0 ) 0 - 75 ( 46, 0 ) 0 - 76 ( 46, 0 ) 0 - 77 ( 24, 0 ) 0 - 78 ( 24, 0 ) 0 - 79 ( 56, 0 ) 0 - 80 ( 56, 0 ) 0 - 81 ( 52, 0 ) 0 - 82 ( 52, 0 ) 0 - 83 ( 54, 0 ) 0 - 84 ( 54, 0 ) 0 - number of -cosmo- surface points = 3464 - molecular surface = 715.772 angstrom**2 - molecular volume = 757.764 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 1.000 1.200 - 2 1.000 1.200 - 3 6.000 1.850 - 4 6.000 1.850 - 5 1.000 1.200 - 6 1.000 1.200 - 7 6.000 1.850 - 8 6.000 1.850 - 9 6.000 1.850 - 10 6.000 1.850 - 11 7.000 1.890 - 12 1.000 1.200 - 13 1.000 1.200 - 14 6.000 1.850 - 15 6.000 1.850 - 16 6.000 1.850 - 17 6.000 1.850 - 18 1.000 1.200 - 19 1.000 1.200 - 20 7.000 1.890 - 21 7.000 1.890 - 22 6.000 1.850 - 23 6.000 1.850 - 24 6.000 1.850 - 25 6.000 1.850 - 26 1.000 1.200 - 27 1.000 1.200 - 28 7.000 1.890 - 29 6.000 1.850 - 30 6.000 1.850 - 31 6.000 1.850 - 32 6.000 1.850 - 33 1.000 1.200 - 34 1.000 1.200 - 35 6.000 1.850 - 36 6.000 1.850 - 37 7.000 1.890 - 38 7.000 1.890 - 39 6.000 1.850 - 40 6.000 1.850 - 41 1.000 1.200 - 42 6.000 1.850 - 43 6.000 1.850 - 44 1.000 1.200 - 45 6.000 1.850 - 46 6.000 1.850 - 47 7.000 1.890 - 48 7.000 1.890 - 49 6.000 1.850 - 50 6.000 1.850 - 51 1.000 1.200 - 52 1.000 1.200 - 53 6.000 1.850 - 54 6.000 1.850 - 55 6.000 1.850 - 56 6.000 1.850 - 57 7.000 1.890 - 58 1.000 1.200 - 59 1.000 1.200 - 60 6.000 1.850 - 61 6.000 1.850 - 62 6.000 1.850 - 63 6.000 1.850 - 64 7.000 1.890 - 65 7.000 1.890 - 66 1.000 1.200 - 67 1.000 1.200 - 68 6.000 1.850 - 69 6.000 1.850 - 70 6.000 1.850 - 71 6.000 1.850 - 72 1.000 1.200 - 73 1.000 1.200 - 74 7.000 1.890 - 75 6.000 1.850 - 76 6.000 1.850 - 77 6.000 1.850 - 78 6.000 1.850 - 79 1.000 1.200 - 80 1.000 1.200 - 81 6.000 1.850 - 82 6.000 1.850 - 83 1.000 1.200 - 84 1.000 1.200 - ...... end of -cosmo- initialization ...... - - - nat: 84 - ixmem: 360248 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = -0.683 - SMD-CDS SASA (angstrom**2) = 768.830 - - int_init: cando_txs set to always be F - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 84 - No. of electrons : 386 - Alpha electrons : 193 - Beta electrons : 193 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 864 - number of shells: 400 - A Charge density fitting basis will be used. - CD basis - number of functions: 3128 - number of shells: 1000 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.000 - CAM-Becke88 Exchange Functional 1.000 - Lee-Yang-Parr Correlation Functional 1.000 - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.33 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - H 0.35 45 14.0 434 - C 0.70 49 14.0 434 - N 0.65 49 14.0 434 - Grid pruning is: on - Number of quadrature shells: 4012 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -p2ta_VEMExc_StressTest: Porphyrin in DMSO with RI fitting - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 b1g 2 b2u 3 b3u 4 ag 5 b1g - 6 b2u 7 b3u 8 ag 9 ag 10 b3u - 11 ag 12 b3u 13 ag 14 b3u 15 b2u - 16 b1g 17 b3u 18 ag 19 b2u 20 b1g - 21 b1g 22 b2u 23 b3u 24 ag 25 b2u - 26 b1g 27 ag 28 b3u 29 b3u 30 ag - 31 b1g 32 b2u 33 ag 34 b3u 35 b2u - 36 b1g 37 b2u 38 b1g 39 ag 40 b3u - 41 b2u 42 ag 43 b1g 44 b2u 45 b3u - 46 ag 47 b1g 48 b2u 49 b3u 50 ag - 51 b2u 52 b1g 53 b3u 54 ag 55 b3u - 56 ag 57 b2u 58 b1g 59 ag 60 b3u - 61 ag 62 b3u 63 b2u 64 b1g 65 ag - 66 b3u 67 ag 68 b3u 69 b2u 70 b1g - 71 ag 72 b2u 73 b1g 74 b3u 75 ag - 76 b2u 77 b1g 78 b3u 79 ag 80 b2u - 81 b1g 82 b3u 83 b2u 84 ag 85 b3u - 86 ag 87 b3u 88 b1g 89 b2u 90 ag - 91 b1g 92 b3u 93 ag 94 b3u 95 b2u - 96 b1g 97 ag 98 ag 99 b3u 100 b2u - 101 b1g 102 b2u 103 b3u 104 b1g 105 ag - 106 b3u 107 b2u 108 b1g 109 ag 110 b2u - 111 ag 112 b1g 113 b2u 114 b3u 115 b1g - 116 ag 117 b3u 118 b3u 119 ag 120 b2u - 121 b1g 122 b3u 123 b1u 124 ag 125 b2g - 126 b2u 127 b3u 128 ag 129 b1u 130 b2g - 131 b3g 132 au 133 b3u 134 b1g 135 b2u - 136 b2u 137 b1g 138 b2u 139 ag 140 b3u - 141 b1u 142 ag 143 b1g 144 b3u 145 b2g - 146 b2u 147 b1u 148 b1g 149 ag 150 b3u - 151 b2u 152 ag 153 b3u 154 b2g 155 ag - 156 b1g 157 b3g 158 b2u 159 b3u 160 ag - 161 b1g 162 b2u 163 b1g 164 au 165 b1g - 166 b2u 167 b3g 168 b1g 169 au 170 b2u - 171 b1u 172 ag 173 b3u 174 b2g 175 b3g - 176 b1u 177 au 178 b3u 179 ag 180 b2g - 181 b1u 182 b3g 183 au 184 b3u 185 ag - 186 b2g 187 b1u 188 b2g 189 b3g 190 b1u - 191 b2g 192 au 193 b3g 194 b1u 195 b2g - 196 au 197 b3g 198 b1u 199 b2g 200 au - 201 b3g 202 au 203 b1u - - Time after variat. SCF: 10474.1 - - 3 Center 2 Electron Integral Information - ---------------------------------------- - Maximum number of 3-center 2e- integrals is: 2335039488. - This is reduced with Schwarz screening to: 385785624. - Incore requires a per proc buffer size of: 5936945. - Minimum dble words available (all nodes) is: 228416340 - This is reduced (for later use) to: 227187639 - proc 0 Suggested buffer size is: 5936945 - Max Suggested buffer size is: 7641705 - no. integral batches is: 1000 - - Incore memory use for 3-center 2e- integrals is turned off. - Time prior to 1st pass: 10474.1 - - Grid_pts file = /big_scratch/p2ta-vem-ri.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 10 Max. recs in file = 14475008 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 85.62 85618673 - Stack Space remaining (MW): 142.67 142674716 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0 1 -2419.3257767626 -9.00D+03 7.82D-12 10491.5 - d= 0,ls=0.0 2 -2419.3257767626 -1.09D-11 7.47D-18 10508.9 - - - Total DFT energy = -2419.325776762573 - One electron energy = -16395.939774698942 - Coulomb energy = 7726.616334741550 - Exchange-Corr. energy = -336.435270337992 - Nuclear repulsion energy = 6581.279899957251 - - COSMO energy = 5.153033575561 - - Numeric. integr. density = 386.000131807880 - - Total iterative time = 34.7s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 45.0 45.0 - au 6.0 6.0 - b1g 36.0 36.0 - b1u 9.0 9.0 - b2g 9.0 9.0 - b2u 38.0 38.0 - b3g 7.0 7.0 - b3u 43.0 43.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.423274D+01 Symmetry=b1g - MO Center= 1.3D-15, 1.0D-16, -3.1D-48, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 171 0.497626 20 N s 185 -0.497626 21 N s - 667 -0.497626 64 N s 681 0.497626 65 N s - 176 -0.025905 20 N s 190 0.025905 21 N s - 672 0.025905 64 N s 686 -0.025905 65 N s - - Vector 2 Occ=2.000000D+00 E=-1.423274D+01 Symmetry=b2u - MO Center= -1.9D-15, 3.9D-17, 1.3D-32, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 171 0.497626 20 N s 185 -0.497626 21 N s - 667 0.497626 64 N s 681 -0.497626 65 N s - 176 -0.025903 20 N s 190 0.025903 21 N s - 672 -0.025903 64 N s 686 0.025903 65 N s - - Vector 3 Occ=2.000000D+00 E=-1.423273D+01 Symmetry=b3u - MO Center= -2.3D-15, 2.0D-16, -3.5D-48, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 171 0.497626 20 N s 185 0.497626 21 N s - 667 -0.497626 64 N s 681 -0.497626 65 N s - 176 -0.026076 20 N s 190 -0.026076 21 N s - 672 0.026076 64 N s 686 0.026076 65 N s - - Vector 4 Occ=2.000000D+00 E=-1.423273D+01 Symmetry=ag - MO Center= 3.1D-15, 3.2D-16, -4.4D-48, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 171 0.497626 20 N s 185 0.497626 21 N s - 667 0.497626 64 N s 681 0.497626 65 N s - 176 -0.026065 20 N s 190 -0.026065 21 N s - 672 -0.026065 64 N s 686 -0.026065 65 N s - - Vector 5 Occ=2.000000D+00 E=-1.421918D+01 Symmetry=b1g - MO Center= 3.4D-16, -1.2D-16, 1.4D-49, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 361 0.497766 37 N s 375 -0.497766 38 N s - 477 -0.497766 47 N s 491 0.497766 48 N s - 366 -0.039266 37 N s 380 0.039266 38 N s - 482 0.039266 47 N s 496 -0.039266 48 N s - - Vector 6 Occ=2.000000D+00 E=-1.421918D+01 Symmetry=b2u - MO Center= 2.1D-16, -1.2D-16, 3.5D-49, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 361 0.497749 37 N s 375 -0.497749 38 N s - 477 0.497749 47 N s 491 -0.497749 48 N s - 366 -0.038567 37 N s 380 0.038567 38 N s - 482 -0.038567 47 N s 496 0.038567 48 N s - - Vector 7 Occ=2.000000D+00 E=-1.421909D+01 Symmetry=b3u - MO Center= 1.3D-16, -5.7D-17, 9.2D-34, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 361 0.497659 37 N s 375 0.497659 38 N s - 477 -0.497659 47 N s 491 -0.497659 48 N s - 366 -0.025624 37 N s 380 -0.025624 38 N s - 482 0.025624 47 N s 496 0.025624 48 N s - - Vector 8 Occ=2.000000D+00 E=-1.421908D+01 Symmetry=ag - MO Center= -1.1D-15, -6.9D-17, -8.3D-51, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 361 0.497623 37 N s 375 0.497623 38 N s - 477 0.497623 47 N s 491 0.497623 48 N s - - Vector 9 Occ=2.000000D+00 E=-1.419587D+01 Symmetry=ag - MO Center= -2.6D-15, -2.9D-20, -3.0D-33, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 259 0.703824 28 N s 593 0.703824 57 N s - 264 -0.039574 28 N s 598 -0.039574 57 N s - 260 0.027332 28 N s 594 0.027332 57 N s - - Vector 10 Occ=2.000000D+00 E=-1.419587D+01 Symmetry=b3u - MO Center= 2.7D-15, -7.1D-20, 7.2D-34, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 259 0.703824 28 N s 593 -0.703824 57 N s - 264 -0.039564 28 N s 598 0.039564 57 N s - 260 0.027332 28 N s 594 -0.027332 57 N s - - Vector 11 Occ=2.000000D+00 E=-1.417141D+01 Symmetry=ag - MO Center= -6.8D-15, -1.0D-19, 2.8D-51, r^2= 9.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 93 0.703814 11 N s 759 0.703814 74 N s - 98 -0.038332 11 N s 764 -0.038332 74 N s - 94 0.027261 11 N s 760 0.027261 74 N s - - Vector 12 Occ=2.000000D+00 E=-1.417141D+01 Symmetry=b3u - MO Center= 1.2D-16, 3.4D-20, 6.6D-50, r^2= 9.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 93 0.703814 11 N s 759 -0.703814 74 N s - 98 -0.038332 11 N s 764 0.038332 74 N s - 94 0.027261 11 N s 760 -0.027261 74 N s - - Vector 13 Occ=2.000000D+00 E=-1.014219D+01 Symmetry=ag - MO Center= 0.0D+00, -7.7D-18, 1.4D-33, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 333 0.497347 35 C s 347 0.497347 36 C s - 505 0.497347 49 C s 519 0.497347 50 C s - - Vector 14 Occ=2.000000D+00 E=-1.014219D+01 Symmetry=b3u - MO Center= -2.4D-17, 1.2D-16, 2.8D-33, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 333 0.497336 35 C s 347 0.497336 36 C s - 505 -0.497336 49 C s 519 -0.497336 50 C s - - Vector 15 Occ=2.000000D+00 E=-1.014207D+01 Symmetry=b2u - MO Center= 3.2D-16, 4.4D-16, -9.8D-49, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 333 0.497447 35 C s 347 -0.497447 36 C s - 505 0.497447 49 C s 519 -0.497447 50 C s - 338 -0.028083 35 C s 352 0.028083 36 C s - 510 -0.028083 49 C s 524 0.028083 50 C s - - Vector 16 Occ=2.000000D+00 E=-1.014207D+01 Symmetry=b1g - MO Center= -1.6D-15, -2.3D-16, 1.7D-34, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 333 0.497461 35 C s 347 -0.497461 36 C s - 505 -0.497461 49 C s 519 0.497461 50 C s - 338 -0.028402 35 C s 352 0.028402 36 C s - 510 0.028402 49 C s 524 -0.028402 50 C s - - Vector 17 Occ=2.000000D+00 E=-1.014143D+01 Symmetry=b3u - MO Center= -3.1D-16, 8.4D-17, 2.0D-50, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 389 0.497315 39 C s 403 0.497315 40 C s - 449 -0.497315 45 C s 463 -0.497315 46 C s - - Vector 18 Occ=2.000000D+00 E=-1.014138D+01 Symmetry=ag - MO Center= -3.7D-16, 1.4D-17, -3.2D-47, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 389 0.497270 39 C s 403 0.497270 40 C s - 449 0.497270 45 C s 463 0.497270 46 C s - - Vector 19 Occ=2.000000D+00 E=-1.014130D+01 Symmetry=b2u - MO Center= -9.7D-17, -1.8D-18, 3.9D-50, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 389 0.497430 39 C s 403 -0.497430 40 C s - 449 0.497430 45 C s 463 -0.497430 46 C s - 394 -0.036976 39 C s 408 0.036976 40 C s - 454 -0.036976 45 C s 468 0.036976 46 C s - 424 0.029454 42 C s 438 -0.029454 43 C s - - Vector 20 Occ=2.000000D+00 E=-1.014129D+01 Symmetry=b1g - MO Center= 4.0D-16, 1.3D-16, -2.4D-32, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 389 0.497444 39 C s 403 -0.497444 40 C s - 449 -0.497444 45 C s 463 0.497444 46 C s - 396 -0.028012 39 C py 410 -0.028012 40 C py - 456 0.028012 45 C py 470 0.028012 46 C py - - Vector 21 Occ=2.000000D+00 E=-1.013971D+01 Symmetry=b1g - MO Center= -2.4D-15, 5.4D-17, 2.6D-49, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 227 0.497299 24 C s 241 -0.497299 25 C s - 611 -0.497299 60 C s 625 0.497299 61 C s - - Vector 22 Occ=2.000000D+00 E=-1.013971D+01 Symmetry=b2u - MO Center= 5.3D-15, -1.7D-16, 3.2D-33, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 227 0.497299 24 C s 241 -0.497299 25 C s - 611 0.497299 60 C s 625 -0.497299 61 C s - - Vector 23 Occ=2.000000D+00 E=-1.013970D+01 Symmetry=b3u - MO Center= 1.6D-15, 2.3D-16, 3.1D-49, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 227 0.497299 24 C s 241 0.497299 25 C s - 611 -0.497299 60 C s 625 -0.497299 61 C s - - Vector 24 Occ=2.000000D+00 E=-1.013970D+01 Symmetry=ag - MO Center= -7.7D-16, 4.8D-17, -1.0D-48, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 227 0.497300 24 C s 241 0.497300 25 C s - 611 0.497300 60 C s 625 0.497300 61 C s - - Vector 25 Occ=2.000000D+00 E=-1.013354D+01 Symmetry=b2u - MO Center= -2.1D-15, 2.3D-16, -1.7D-48, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 111 0.497295 14 C s 125 -0.497295 15 C s - 727 0.497295 70 C s 741 -0.497295 71 C s - - Vector 26 Occ=2.000000D+00 E=-1.013354D+01 Symmetry=b1g - MO Center= -3.8D-15, 5.8D-17, 2.4D-51, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 111 0.497295 14 C s 125 -0.497295 15 C s - 727 -0.497295 70 C s 741 0.497295 71 C s - - Vector 27 Occ=2.000000D+00 E=-1.013354D+01 Symmetry=ag - MO Center= -6.6D-15, -4.6D-16, -1.1D-50, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 111 0.497289 14 C s 125 0.497289 15 C s - 727 0.497289 70 C s 741 0.497289 71 C s - - Vector 28 Occ=2.000000D+00 E=-1.013354D+01 Symmetry=b3u - MO Center= -3.2D-15, -1.0D-16, -3.4D-51, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 111 0.497289 14 C s 125 0.497289 15 C s - 727 -0.497289 70 C s 741 -0.497289 71 C s - - Vector 29 Occ=2.000000D+00 E=-1.013196D+01 Symmetry=b3u - MO Center= 1.3D-15, 6.1D-18, 3.6D-30, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 301 0.497277 31 C s 315 0.497277 32 C s - 537 -0.497277 53 C s 551 -0.497277 54 C s - - Vector 30 Occ=2.000000D+00 E=-1.013196D+01 Symmetry=ag - MO Center= 2.0D-15, 1.1D-16, 7.5D-50, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 301 0.497279 31 C s 315 0.497279 32 C s - 537 0.497279 53 C s 551 0.497279 54 C s - - Vector 31 Occ=2.000000D+00 E=-1.013196D+01 Symmetry=b1g - MO Center= -6.6D-16, -2.5D-16, 5.4D-48, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 301 0.497389 31 C s 315 -0.497389 32 C s - 537 -0.497389 53 C s 551 0.497389 54 C s - - Vector 32 Occ=2.000000D+00 E=-1.013196D+01 Symmetry=b2u - MO Center= -8.9D-16, -4.9D-17, -3.0D-31, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 301 0.497390 31 C s 315 -0.497390 32 C s - 537 0.497390 53 C s 551 -0.497390 54 C s - - Vector 33 Occ=2.000000D+00 E=-1.011448D+01 Symmetry=ag - MO Center= 6.6D-15, -6.6D-17, -4.6D-34, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.497239 7 C s 51 0.497239 8 C s - 801 0.497239 77 C s 815 0.497239 78 C s - - Vector 34 Occ=2.000000D+00 E=-1.011448D+01 Symmetry=b3u - MO Center= -1.2D-14, -5.0D-17, -1.5D-50, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.497239 7 C s 51 0.497239 8 C s - 801 -0.497239 77 C s 815 -0.497239 78 C s - - Vector 35 Occ=2.000000D+00 E=-1.011447D+01 Symmetry=b2u - MO Center= 1.9D-15, 2.5D-16, -2.7D-49, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.497334 7 C s 51 -0.497334 8 C s - 801 0.497334 77 C s 815 -0.497334 78 C s - - Vector 36 Occ=2.000000D+00 E=-1.011447D+01 Symmetry=b1g - MO Center= -1.5D-16, -2.9D-16, -5.2D-49, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.497334 7 C s 51 -0.497334 8 C s - 801 -0.497334 77 C s 815 0.497334 78 C s - - Vector 37 Occ=2.000000D+00 E=-1.010157D+01 Symmetry=b2u - MO Center= 5.1D-15, -2.4D-16, -8.9D-51, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.497374 9 C s 79 -0.497374 10 C s - 773 0.497374 75 C s 787 -0.497374 76 C s - - Vector 38 Occ=2.000000D+00 E=-1.010157D+01 Symmetry=b1g - MO Center= -1.2D-15, 1.5D-16, 9.1D-50, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.497374 9 C s 79 -0.497374 10 C s - 773 -0.497374 75 C s 787 0.497374 76 C s - - Vector 39 Occ=2.000000D+00 E=-1.010157D+01 Symmetry=ag - MO Center= -5.9D-15, 3.3D-16, 1.5D-33, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.497359 9 C s 79 0.497359 10 C s - 773 0.497359 75 C s 787 0.497359 76 C s - - Vector 40 Occ=2.000000D+00 E=-1.010157D+01 Symmetry=b3u - MO Center= 3.2D-15, -1.9D-16, 7.6D-52, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.497359 9 C s 79 0.497359 10 C s - 773 -0.497359 75 C s 787 -0.497359 76 C s - - Vector 41 Occ=2.000000D+00 E=-1.010047D+01 Symmetry=b2u - MO Center= -2.4D-21, 8.9D-17, -6.5D-49, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 419 0.703401 42 C s 433 -0.703401 43 C s - 420 0.029057 42 C s 434 -0.029057 43 C s - 424 -0.028763 42 C s 438 0.028763 43 C s - - Vector 42 Occ=2.000000D+00 E=-1.010044D+01 Symmetry=ag - MO Center= -4.8D-20, 4.1D-16, -1.1D-48, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 419 0.703376 42 C s 433 0.703376 43 C s - 420 0.028575 42 C s 434 0.028575 43 C s - 424 -0.027307 42 C s 438 -0.027307 43 C s - - Vector 43 Occ=2.000000D+00 E=-1.009582D+01 Symmetry=b1g - MO Center= -1.8D-15, -9.7D-17, 5.3D-33, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 273 0.497383 29 C s 287 -0.497383 30 C s - 565 -0.497383 55 C s 579 0.497383 56 C s - - Vector 44 Occ=2.000000D+00 E=-1.009582D+01 Symmetry=b2u - MO Center= -8.9D-16, 3.4D-17, -6.6D-50, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 273 0.497384 29 C s 287 -0.497384 30 C s - 565 0.497384 55 C s 579 -0.497384 56 C s - - Vector 45 Occ=2.000000D+00 E=-1.009581D+01 Symmetry=b3u - MO Center= -3.1D-15, 2.8D-16, -9.2D-34, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 273 0.497375 29 C s 287 0.497375 30 C s - 565 -0.497375 55 C s 579 -0.497375 56 C s - - Vector 46 Occ=2.000000D+00 E=-1.009581D+01 Symmetry=ag - MO Center= -3.6D-15, 4.6D-16, -2.6D-50, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 273 0.497375 29 C s 287 0.497375 30 C s - 565 0.497375 55 C s 579 0.497375 56 C s - - Vector 47 Occ=2.000000D+00 E=-1.009487D+01 Symmetry=b1g - MO Center= -6.0D-17, 2.5D-17, -1.2D-51, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 139 0.496155 16 C s 153 -0.496155 17 C s - 699 -0.496155 68 C s 713 0.496155 69 C s - 199 0.034818 22 C s 213 -0.034818 23 C s - 639 -0.034818 62 C s 653 0.034818 63 C s - - Vector 48 Occ=2.000000D+00 E=-1.009487D+01 Symmetry=b2u - MO Center= -8.1D-15, 2.2D-16, -8.6D-34, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 139 0.496155 16 C s 153 -0.496155 17 C s - 699 0.496155 68 C s 713 -0.496155 69 C s - 199 0.034820 22 C s 213 -0.034820 23 C s - 639 0.034820 62 C s 653 -0.034820 63 C s - - Vector 49 Occ=2.000000D+00 E=-1.009487D+01 Symmetry=b3u - MO Center= 3.2D-15, -7.0D-17, 1.0D-34, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 139 0.496161 16 C s 153 0.496161 17 C s - 699 -0.496161 68 C s 713 -0.496161 69 C s - 199 0.034717 22 C s 213 0.034717 23 C s - 639 -0.034717 62 C s 653 -0.034717 63 C s - - Vector 50 Occ=2.000000D+00 E=-1.009487D+01 Symmetry=ag - MO Center= 3.3D-15, 6.8D-16, 6.7D-35, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 139 0.496161 16 C s 153 0.496161 17 C s - 699 0.496161 68 C s 713 0.496161 69 C s - 199 0.034718 22 C s 213 0.034718 23 C s - 639 0.034718 62 C s 653 0.034718 63 C s - - Vector 51 Occ=2.000000D+00 E=-1.009202D+01 Symmetry=b2u - MO Center= 1.0D-15, 1.6D-16, 5.7D-50, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 199 0.496160 22 C s 213 -0.496160 23 C s - 639 0.496160 62 C s 653 -0.496160 63 C s - 139 -0.034908 16 C s 153 0.034908 17 C s - 699 -0.034908 68 C s 713 0.034908 69 C s - - Vector 52 Occ=2.000000D+00 E=-1.009202D+01 Symmetry=b1g - MO Center= -2.8D-15, -1.0D-16, 5.9D-34, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 199 0.496160 22 C s 213 -0.496160 23 C s - 639 -0.496160 62 C s 653 0.496160 63 C s - 139 -0.034906 16 C s 153 0.034906 17 C s - 699 0.034906 68 C s 713 -0.034906 69 C s - - Vector 53 Occ=2.000000D+00 E=-1.009202D+01 Symmetry=b3u - MO Center= -5.8D-16, -5.6D-16, 2.4D-34, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 199 0.496165 22 C s 213 0.496165 23 C s - 639 -0.496165 62 C s 653 -0.496165 63 C s - 139 -0.034807 16 C s 153 -0.034807 17 C s - 699 0.034807 68 C s 713 0.034807 69 C s - - Vector 54 Occ=2.000000D+00 E=-1.009202D+01 Symmetry=ag - MO Center= -2.9D-16, 2.8D-17, 1.6D-34, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 199 0.496165 22 C s 213 0.496165 23 C s - 639 0.496165 62 C s 653 0.496165 63 C s - 139 -0.034807 16 C s 153 -0.034807 17 C s - 699 -0.034807 68 C s 713 -0.034807 69 C s - - Vector 55 Occ=2.000000D+00 E=-1.007881D+01 Symmetry=b3u - MO Center= 7.1D-15, 1.0D-16, -8.9D-35, r^2= 1.4D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.497327 3 C s 19 0.497327 4 C s - 833 -0.497327 81 C s 847 -0.497327 82 C s - - Vector 56 Occ=2.000000D+00 E=-1.007881D+01 Symmetry=ag - MO Center= -1.2D-14, 3.0D-17, 3.1D-50, r^2= 1.4D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.497327 3 C s 19 0.497327 4 C s - 833 0.497327 81 C s 847 0.497327 82 C s - - Vector 57 Occ=2.000000D+00 E=-1.007834D+01 Symmetry=b2u - MO Center= 1.8D-15, -1.9D-17, 3.1D-35, r^2= 1.4D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.497440 3 C s 19 -0.497440 4 C s - 833 0.497440 81 C s 847 -0.497440 82 C s - 10 -0.026752 3 C s 24 0.026752 4 C s - 838 -0.026752 81 C s 852 0.026752 82 C s - - Vector 58 Occ=2.000000D+00 E=-1.007834D+01 Symmetry=b1g - MO Center= -5.6D-15, 2.7D-17, 3.4D-34, r^2= 1.4D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.497440 3 C s 19 -0.497440 4 C s - 833 -0.497440 81 C s 847 0.497440 82 C s - 10 -0.026752 3 C s 24 0.026752 4 C s - 838 0.026752 81 C s 852 -0.026752 82 C s - - Vector 59 Occ=2.000000D+00 E=-1.111247D+00 Symmetry=ag - MO Center= 1.0D-15, 2.1D-17, -4.9D-29, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 0.134214 37 N s 380 0.134214 38 N s - 482 0.134214 47 N s 496 0.134214 48 N s - 362 0.128738 37 N s 376 0.128738 38 N s - 478 0.128738 47 N s 492 0.128738 48 N s - 334 0.113223 35 C s 348 0.113223 36 C s - - Vector 60 Occ=2.000000D+00 E=-1.107598D+00 Symmetry=b3u - MO Center= -4.4D-16, -3.3D-17, 2.9D-45, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 0.137539 37 N s 380 0.137539 38 N s - 482 -0.137539 47 N s 496 -0.137539 48 N s - 362 0.122442 37 N s 376 0.122442 38 N s - 478 -0.122442 47 N s 492 -0.122442 48 N s - 334 0.114669 35 C s 348 0.114669 36 C s - - Vector 61 Occ=2.000000D+00 E=-1.098707D+00 Symmetry=ag - MO Center= 2.4D-15, -1.8D-16, -4.8D-49, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 0.180622 20 N s 190 0.180622 21 N s - 672 0.180622 64 N s 686 0.180622 65 N s - 172 0.155724 20 N s 186 0.155724 21 N s - 668 0.155724 64 N s 682 0.155724 65 N s - 228 0.082799 24 C s 242 0.082799 25 C s - - Vector 62 Occ=2.000000D+00 E=-1.098198D+00 Symmetry=b3u - MO Center= 1.8D-15, 1.1D-16, 1.2D-46, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 0.175778 20 N s 190 0.175778 21 N s - 672 -0.175778 64 N s 686 -0.175778 65 N s - 172 0.151319 20 N s 186 0.151319 21 N s - 668 -0.151319 64 N s 682 -0.151319 65 N s - 112 0.080390 14 C s 126 0.080390 15 C s - - Vector 63 Occ=2.000000D+00 E=-1.097434D+00 Symmetry=b2u - MO Center= -4.3D-16, -2.3D-16, 3.3D-45, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 0.188984 20 N s 190 -0.188984 21 N s - 672 0.188984 64 N s 686 -0.188984 65 N s - 172 0.161701 20 N s 186 -0.161701 21 N s - 668 0.161701 64 N s 682 -0.161701 65 N s - 228 0.087237 24 C s 242 -0.087237 25 C s - - Vector 64 Occ=2.000000D+00 E=-1.097433D+00 Symmetry=b1g - MO Center= -1.0D-15, -1.2D-17, 1.3D-46, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 0.189000 20 N s 190 -0.189000 21 N s - 672 -0.189000 64 N s 686 0.189000 65 N s - 172 0.161700 20 N s 186 -0.161700 21 N s - 668 -0.161700 64 N s 682 0.161700 65 N s - 228 0.087237 24 C s 242 -0.087237 25 C s - - Vector 65 Occ=2.000000D+00 E=-1.059452D+00 Symmetry=ag - MO Center= 4.4D-16, 4.5D-17, 2.1D-45, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 0.201677 28 N s 598 0.201677 57 N s - 260 0.185535 28 N s 594 0.185535 57 N s - 302 0.114003 31 C s 316 0.114003 32 C s - 538 0.114003 53 C s 552 0.114003 54 C s - 259 -0.093724 28 N s 593 -0.093724 57 N s - - Vector 66 Occ=2.000000D+00 E=-1.055451D+00 Symmetry=b3u - MO Center= -2.0D-15, -6.0D-18, 5.3D-46, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 0.190145 28 N s 598 -0.190145 57 N s - 260 0.177511 28 N s 594 -0.177511 57 N s - 302 0.106219 31 C s 316 0.106219 32 C s - 538 -0.106219 53 C s 552 -0.106219 54 C s - 259 -0.089463 28 N s 593 0.089463 57 N s - - Vector 67 Occ=2.000000D+00 E=-1.051187D+00 Symmetry=ag - MO Center= -4.4D-15, 6.9D-18, -2.4D-47, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.199721 11 N s 764 0.199721 74 N s - 94 0.192836 11 N s 760 0.192836 74 N s - 38 0.129133 7 C s 52 0.129133 8 C s - 802 0.129133 77 C s 816 0.129133 78 C s - 93 -0.097554 11 N s 759 -0.097554 74 N s - - Vector 68 Occ=2.000000D+00 E=-1.051004D+00 Symmetry=b3u - MO Center= 4.7D-15, -1.6D-17, -3.9D-46, r^2= 9.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.189748 11 N s 764 -0.189748 74 N s - 94 0.182957 11 N s 760 -0.182957 74 N s - 38 0.122352 7 C s 52 0.122352 8 C s - 802 -0.122352 77 C s 816 -0.122352 78 C s - 93 -0.092550 11 N s 759 0.092550 74 N s - - Vector 69 Occ=2.000000D+00 E=-1.034225D+00 Symmetry=b2u - MO Center= 8.6D-16, -7.4D-18, 1.8D-40, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 0.202293 37 N s 380 -0.202293 38 N s - 482 0.202293 47 N s 496 -0.202293 48 N s - 362 0.184078 37 N s 376 -0.184078 38 N s - 478 0.184078 47 N s 492 -0.184078 48 N s - 361 -0.091080 37 N s 375 0.091080 38 N s - - Vector 70 Occ=2.000000D+00 E=-1.030576D+00 Symmetry=b1g - MO Center= -5.0D-16, 7.8D-17, -1.4D-46, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 0.215347 37 N s 380 -0.215347 38 N s - 482 -0.215347 47 N s 496 0.215347 48 N s - 362 0.187609 37 N s 376 -0.187609 38 N s - 478 -0.187609 47 N s 492 0.187609 48 N s - 361 -0.093074 37 N s 375 0.093074 38 N s - - Vector 71 Occ=2.000000D+00 E=-9.644770D-01 Symmetry=ag - MO Center= 5.6D-17, 3.1D-17, 1.2D-28, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 420 0.160016 42 C s 434 0.160016 43 C s - 390 0.125766 39 C s 404 0.125766 40 C s - 450 0.125766 45 C s 464 0.125766 46 C s - 424 0.099451 42 C s 438 0.099451 43 C s - 334 -0.088990 35 C s 348 -0.088990 36 C s - - Vector 72 Occ=2.000000D+00 E=-9.347488D-01 Symmetry=b2u - MO Center= 2.1D-15, 3.0D-16, 2.9D-46, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.103238 29 C s 288 -0.103238 30 C s - 566 0.103238 55 C s 580 -0.103238 56 C s - 66 -0.089437 9 C s 80 0.089437 10 C s - 774 -0.089437 75 C s 788 0.089437 76 C s - 228 0.084713 24 C s 242 -0.084713 25 C s - - Vector 73 Occ=2.000000D+00 E=-9.341074D-01 Symmetry=b1g - MO Center= 2.4D-15, 1.2D-16, -2.0D-47, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.101985 29 C s 288 -0.101985 30 C s - 566 -0.101985 55 C s 580 0.101985 56 C s - 66 -0.092485 9 C s 80 0.092485 10 C s - 774 0.092485 75 C s 788 -0.092485 76 C s - 228 0.086012 24 C s 242 -0.086012 25 C s - - Vector 74 Occ=2.000000D+00 E=-9.110625D-01 Symmetry=b3u - MO Center= -7.8D-16, -1.2D-16, -1.5D-40, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 112 0.106684 14 C s 126 0.106684 15 C s - 228 -0.107203 24 C s 242 -0.107203 25 C s - 612 0.107203 60 C s 626 0.107203 61 C s - 728 -0.106684 70 C s 742 -0.106684 71 C s - 274 -0.094469 29 C s 288 -0.094469 30 C s - - Vector 75 Occ=2.000000D+00 E=-9.109002D-01 Symmetry=ag - MO Center= 0.0D+00, 1.5D-16, 4.9D-32, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 228 -0.107917 24 C s 242 -0.107917 25 C s - 612 -0.107917 60 C s 626 -0.107917 61 C s - 112 0.105774 14 C s 126 0.105774 15 C s - 728 0.105774 70 C s 742 0.105774 71 C s - 274 -0.095090 29 C s 288 -0.095090 30 C s - - Vector 76 Occ=2.000000D+00 E=-9.056003D-01 Symmetry=b2u - MO Center= -4.4D-16, 5.2D-17, 6.9D-25, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 0.099441 9 C s 80 -0.099441 10 C s - 774 0.099441 75 C s 788 -0.099441 76 C s - 38 0.089474 7 C s 52 -0.089474 8 C s - 302 0.089903 31 C s 316 -0.089903 32 C s - 538 0.089903 53 C s 552 -0.089903 54 C s - - Vector 77 Occ=2.000000D+00 E=-9.037490D-01 Symmetry=b1g - MO Center= -1.3D-15, 4.9D-17, 1.0D-46, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 0.088687 9 C s 80 -0.088687 10 C s - 774 -0.088687 75 C s 788 0.088687 76 C s - 302 0.085681 31 C s 316 -0.085681 32 C s - 538 -0.085681 53 C s 552 0.085681 54 C s - 38 0.084038 7 C s 52 -0.084038 8 C s - - Vector 78 Occ=2.000000D+00 E=-9.031288D-01 Symmetry=b3u - MO Center= -3.6D-16, 1.8D-16, 1.9D-40, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 0.130614 20 N s 190 0.130614 21 N s - 672 -0.130614 64 N s 686 -0.130614 65 N s - 140 -0.117888 16 C s 154 -0.117888 17 C s - 200 -0.117736 22 C s 214 -0.117736 23 C s - 640 0.117736 62 C s 654 0.117736 63 C s - - Vector 79 Occ=2.000000D+00 E=-9.026790D-01 Symmetry=ag - MO Center= 1.4D-17, 2.4D-16, -2.9D-30, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 0.133356 20 N s 190 0.133356 21 N s - 672 0.133356 64 N s 686 0.133356 65 N s - 140 -0.120772 16 C s 154 -0.120772 17 C s - 700 -0.120772 68 C s 714 -0.120772 69 C s - 200 -0.118067 22 C s 214 -0.118067 23 C s - - Vector 80 Occ=2.000000D+00 E=-9.004007D-01 Symmetry=b2u - MO Center= 9.7D-16, -1.4D-16, -1.5D-40, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 0.141301 20 N s 190 -0.141301 21 N s - 672 0.141301 64 N s 686 -0.141301 65 N s - 172 0.116578 20 N s 186 -0.116578 21 N s - 668 0.116578 64 N s 682 -0.116578 65 N s - 140 -0.113347 16 C s 154 0.113347 17 C s - - Vector 81 Occ=2.000000D+00 E=-8.997794D-01 Symmetry=b1g - MO Center= -2.0D-15, 7.1D-17, -9.1D-42, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 0.139466 20 N s 190 -0.139466 21 N s - 672 -0.139466 64 N s 686 0.139466 65 N s - 172 0.114821 20 N s 186 -0.114821 21 N s - 668 -0.114821 64 N s 682 0.114821 65 N s - 140 -0.098739 16 C s 154 0.098739 17 C s - - Vector 82 Occ=2.000000D+00 E=-8.834550D-01 Symmetry=b3u - MO Center= -3.3D-16, 5.4D-18, -3.5D-41, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 390 0.143973 39 C s 404 0.143973 40 C s - 450 -0.143973 45 C s 464 -0.143973 46 C s - 264 0.136358 28 N s 598 -0.136358 57 N s - 334 -0.134406 35 C s 348 -0.134406 36 C s - 506 0.134406 49 C s 520 0.134406 50 C s - - Vector 83 Occ=2.000000D+00 E=-8.724699D-01 Symmetry=b2u - MO Center= 2.5D-16, -1.1D-16, 2.7D-39, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 420 0.204166 42 C s 434 -0.204166 43 C s - 424 0.172085 42 C s 438 -0.172085 43 C s - 419 -0.108848 42 C s 433 0.108848 43 C s - 390 0.095414 39 C s 404 -0.095414 40 C s - 450 0.095414 45 C s 464 -0.095414 46 C s - - Vector 84 Occ=2.000000D+00 E=-8.657147D-01 Symmetry=ag - MO Center= 5.1D-15, 4.2D-17, 5.0D-32, r^2= 1.3D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.178424 3 C s 20 0.178424 4 C s - 834 0.178424 81 C s 848 0.178424 82 C s - 98 -0.176437 11 N s 764 -0.176437 74 N s - 94 -0.158166 11 N s 760 -0.158166 74 N s - 10 0.143438 3 C s 24 0.143438 4 C s - - Vector 85 Occ=2.000000D+00 E=-8.656927D-01 Symmetry=b3u - MO Center= 3.3D-15, -1.2D-17, -3.3D-41, r^2= 1.3D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.178317 3 C s 20 0.178317 4 C s - 834 -0.178317 81 C s 848 -0.178317 82 C s - 98 -0.176744 11 N s 764 0.176744 74 N s - 94 -0.158391 11 N s 760 0.158391 74 N s - 10 0.143407 3 C s 24 0.143407 4 C s - - Vector 86 Occ=2.000000D+00 E=-8.560512D-01 Symmetry=ag - MO Center= 1.7D-15, -6.3D-17, 2.6D-31, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 0.121431 9 C s 80 0.121431 10 C s - 774 0.121431 75 C s 788 0.121431 76 C s - 274 0.120762 29 C s 288 0.120762 30 C s - 566 0.120762 55 C s 580 0.120762 56 C s - 70 0.082193 9 C s 84 0.082193 10 C s - - Vector 87 Occ=2.000000D+00 E=-8.557781D-01 Symmetry=b3u - MO Center= -2.2D-15, 1.3D-16, -2.5D-24, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 0.122781 9 C s 80 0.122781 10 C s - 774 -0.122781 75 C s 788 -0.122781 76 C s - 274 0.120101 29 C s 288 0.120101 30 C s - 566 -0.120101 55 C s 580 -0.120101 56 C s - 70 0.083434 9 C s 84 0.083434 10 C s - - Vector 88 Occ=2.000000D+00 E=-8.357565D-01 Symmetry=b1g - MO Center= 3.0D-15, 7.5D-17, -3.6D-41, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 228 0.094866 24 C s 242 -0.094866 25 C s - 612 -0.094866 60 C s 626 0.094866 61 C s - 38 0.093212 7 C s 52 -0.093212 8 C s - 802 -0.093212 77 C s 816 0.093212 78 C s - 302 -0.090304 31 C s 316 0.090304 32 C s - - Vector 89 Occ=2.000000D+00 E=-8.291607D-01 Symmetry=b2u - MO Center= -2.7D-15, -1.0D-16, -7.4D-42, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 302 -0.095509 31 C s 316 0.095509 32 C s - 538 -0.095509 53 C s 552 0.095509 54 C s - 38 0.093474 7 C s 52 -0.093474 8 C s - 802 0.093474 77 C s 816 -0.093474 78 C s - 112 -0.088071 14 C s 126 0.088071 15 C s - - Vector 90 Occ=2.000000D+00 E=-8.283836D-01 Symmetry=ag - MO Center= -6.7D-16, 5.3D-18, -3.2D-40, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 0.166152 28 N s 598 0.166152 57 N s - 260 0.147398 28 N s 594 0.147398 57 N s - 334 -0.126318 35 C s 348 -0.126318 36 C s - 506 -0.126318 49 C s 520 -0.126318 50 C s - 338 -0.118253 35 C s 352 -0.118253 36 C s - - Vector 91 Occ=2.000000D+00 E=-7.806328D-01 Symmetry=b1g - MO Center= 2.2D-15, -6.2D-17, 1.5D-41, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 363 0.121830 37 N px 377 -0.121830 38 N px - 479 0.121830 47 N px 493 -0.121830 48 N px - 421 -0.097714 42 C px 435 0.097714 43 C px - 390 0.094925 39 C s 404 -0.094925 40 C s - 450 -0.094925 45 C s 464 0.094925 46 C s - - Vector 92 Occ=2.000000D+00 E=-7.771043D-01 Symmetry=b3u - MO Center= -8.9D-16, -3.4D-17, 4.9D-41, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 0.144196 28 N s 598 -0.144196 57 N s - 366 0.121518 37 N s 380 0.121518 38 N s - 482 -0.121518 47 N s 496 -0.121518 48 N s - 260 0.118963 28 N s 594 -0.118963 57 N s - 390 -0.117004 39 C s 404 -0.117004 40 C s - - Vector 93 Occ=2.000000D+00 E=-7.741522D-01 Symmetry=ag - MO Center= 0.0D+00, -5.0D-17, -6.4D-25, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 -0.080101 9 C s 80 -0.080101 10 C s - 774 -0.080101 75 C s 788 -0.080101 76 C s - 304 -0.079396 31 C py 318 0.079396 32 C py - 540 -0.079396 53 C py 554 0.079396 54 C py - 228 -0.078691 24 C s 242 -0.078691 25 C s - - Vector 94 Occ=2.000000D+00 E=-7.738052D-01 Symmetry=b3u - MO Center= -3.0D-15, -5.5D-17, 1.3D-40, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 336 0.086567 35 C py 350 -0.086567 36 C py - 508 -0.086567 49 C py 522 0.086567 50 C py - 66 0.075289 9 C s 80 0.075289 10 C s - 228 0.075427 24 C s 242 0.075427 25 C s - 612 -0.075427 60 C s 626 -0.075427 61 C s - - Vector 95 Occ=2.000000D+00 E=-7.632275D-01 Symmetry=b2u - MO Center= -4.4D-16, -6.0D-17, -3.1D-29, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 302 0.080851 31 C s 316 -0.080851 32 C s - 538 0.080851 53 C s 552 -0.080851 54 C s - 38 0.080169 7 C s 52 -0.080169 8 C s - 802 0.080169 77 C s 816 -0.080169 78 C s - 229 -0.075207 24 C px 243 0.075207 25 C px - - Vector 96 Occ=2.000000D+00 E=-7.473742D-01 Symmetry=b1g - MO Center= -2.2D-16, -5.1D-17, -5.6D-41, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 262 0.103822 28 N py 596 -0.103822 57 N py - 363 -0.100779 37 N px 377 0.100779 38 N px - 479 -0.100779 47 N px 493 0.100779 48 N px - 421 0.095576 42 C px 435 -0.095576 43 C px - 302 -0.085632 31 C s 316 0.085632 32 C s - - Vector 97 Occ=2.000000D+00 E=-7.306024D-01 Symmetry=ag - MO Center= 0.0D+00, 1.3D-16, 3.0D-41, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 392 0.174929 39 C py 406 -0.174929 40 C py - 452 0.174929 45 C py 466 -0.174929 46 C py - 420 -0.159721 42 C s 434 -0.159721 43 C s - 424 -0.119666 42 C s 438 -0.119666 43 C s - 417 -0.100735 41 H s 447 -0.100735 44 H s - - Vector 98 Occ=2.000000D+00 E=-7.112959D-01 Symmetry=ag - MO Center= -3.1D-16, 2.8D-17, -3.5D-24, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 174 0.160555 20 N py 188 -0.160555 21 N py - 670 0.160555 64 N py 684 -0.160555 65 N py - 167 0.095003 18 H s 169 0.095003 19 H s - 695 0.095003 66 H s 697 0.095003 67 H s - 142 -0.079446 16 C py 156 0.079446 17 C py - - Vector 99 Occ=2.000000D+00 E=-7.108901D-01 Symmetry=b3u - MO Center= -1.2D-15, -5.6D-17, 2.9D-41, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 174 0.158740 20 N py 188 -0.158740 21 N py - 670 -0.158740 64 N py 684 0.158740 65 N py - 167 0.094451 18 H s 169 0.094451 19 H s - 695 -0.094451 66 H s 697 -0.094451 67 H s - 142 -0.080141 16 C py 156 0.080141 17 C py - - Vector 100 Occ=2.000000D+00 E=-7.074822D-01 Symmetry=b2u - MO Center= 6.1D-16, -4.5D-17, -1.8D-23, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 140 -0.091115 16 C s 154 0.091115 17 C s - 230 -0.090959 24 C py 244 -0.090959 25 C py - 614 -0.090959 60 C py 628 -0.090959 61 C py - 700 -0.091115 68 C s 714 0.091115 69 C s - 424 0.085460 42 C s 438 -0.085460 43 C s - - Vector 101 Occ=2.000000D+00 E=-7.032950D-01 Symmetry=b1g - MO Center= 3.8D-15, 6.9D-17, 5.9D-21, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 174 0.121587 20 N py 188 0.121587 21 N py - 670 -0.121587 64 N py 684 -0.121587 65 N py - 200 0.102318 22 C s 214 -0.102318 23 C s - 640 -0.102318 62 C s 654 0.102318 63 C s - 204 0.086431 22 C s 218 -0.086431 23 C s - - Vector 102 Occ=2.000000D+00 E=-7.024383D-01 Symmetry=b2u - MO Center= -1.5D-15, -9.7D-17, -6.3D-38, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 174 0.161853 20 N py 188 0.161853 21 N py - 670 0.161853 64 N py 684 0.161853 65 N py - 178 0.096574 20 N py 192 0.096574 21 N py - 674 0.096574 64 N py 688 0.096574 65 N py - 167 0.088651 18 H s 169 -0.088651 19 H s - - Vector 103 Occ=2.000000D+00 E=-6.959756D-01 Symmetry=b3u - MO Center= 2.2D-16, -1.4D-17, -2.7D-38, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 173 0.112126 20 N px 187 0.112126 21 N px - 669 0.112126 64 N px 683 0.112126 65 N px - 230 0.093921 24 C py 244 -0.093921 25 C py - 614 -0.093921 60 C py 628 0.093921 61 C py - 114 -0.090103 14 C py 128 0.090103 15 C py - - Vector 104 Occ=2.000000D+00 E=-6.958708D-01 Symmetry=b1g - MO Center= 3.6D-16, 1.2D-16, -1.6D-37, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 174 0.122260 20 N py 188 0.122260 21 N py - 670 -0.122260 64 N py 684 -0.122260 65 N py - 173 0.097926 20 N px 187 -0.097926 21 N px - 669 0.097926 64 N px 683 -0.097926 65 N px - 140 0.094498 16 C s 154 -0.094498 17 C s - - Vector 105 Occ=2.000000D+00 E=-6.933540D-01 Symmetry=ag - MO Center= 6.4D-16, -1.0D-16, -3.1D-25, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 173 0.146785 20 N px 187 0.146785 21 N px - 669 -0.146785 64 N px 683 -0.146785 65 N px - 230 0.108878 24 C py 244 -0.108878 25 C py - 614 0.108878 60 C py 628 -0.108878 61 C py - 114 -0.105194 14 C py 128 0.105194 15 C py - - Vector 106 Occ=2.000000D+00 E=-6.890705D-01 Symmetry=b3u - MO Center= -1.1D-16, -2.1D-17, 1.8D-24, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 229 0.101208 24 C px 243 0.101208 25 C px - 613 0.101208 60 C px 627 0.101208 61 C px - 67 0.089644 9 C px 81 0.089644 10 C px - 775 0.089644 75 C px 789 0.089644 76 C px - 173 -0.088959 20 N px 187 -0.088959 21 N px - - Vector 107 Occ=2.000000D+00 E=-6.877520D-01 Symmetry=b2u - MO Center= 3.1D-15, -1.7D-17, 2.9D-39, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 0.139357 29 C s 292 -0.139357 30 C s - 570 0.139357 55 C s 584 -0.139357 56 C s - 173 -0.134914 20 N px 187 0.134914 21 N px - 669 0.134914 64 N px 683 -0.134914 65 N px - 70 -0.125074 9 C s 84 0.125074 10 C s - - Vector 108 Occ=2.000000D+00 E=-6.864675D-01 Symmetry=b1g - MO Center= -2.2D-16, 9.3D-17, -5.5D-24, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 0.145342 29 C s 292 -0.145342 30 C s - 570 -0.145342 55 C s 584 0.145342 56 C s - 70 -0.126103 9 C s 84 0.126103 10 C s - 262 0.126354 28 N py 596 -0.126354 57 N py - 778 0.126103 75 C s 792 -0.126103 76 C s - - Vector 109 Occ=2.000000D+00 E=-6.847187D-01 Symmetry=ag - MO Center= -6.7D-16, -6.9D-18, -1.1D-38, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 336 0.097834 35 C py 350 -0.097834 36 C py - 508 0.097834 49 C py 522 -0.097834 50 C py - 229 0.095435 24 C px 243 0.095435 25 C px - 613 -0.095435 60 C px 627 -0.095435 61 C px - 174 0.081391 20 N py 188 -0.081391 21 N py - - Vector 110 Occ=2.000000D+00 E=-6.754874D-01 Symmetry=b2u - MO Center= 2.5D-09, -4.2D-10, 2.2D-12, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 262 0.151556 28 N py 596 0.151556 57 N py - 424 0.148927 42 C s 438 -0.148927 43 C s - 363 -0.125860 37 N px 377 0.125860 38 N px - 479 0.125860 47 N px 493 -0.125860 48 N px - 303 0.091488 31 C px 317 -0.091488 32 C px - - Vector 111 Occ=2.000000D+00 E=-6.654693D-01 Symmetry=ag - MO Center= 1.1D-16, 3.8D-10, -1.0D-22, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 363 0.201325 37 N px 377 0.201325 38 N px - 479 -0.201325 47 N px 493 -0.201325 48 N px - 391 -0.136825 39 C px 405 -0.136825 40 C px - 451 0.136825 45 C px 465 0.136825 46 C px - 335 -0.118745 35 C px 349 -0.118745 36 C px - - Vector 112 Occ=2.000000D+00 E=-6.576746D-01 Symmetry=b1g - MO Center= -9.8D-10, -6.2D-17, 5.9D-23, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 0.182397 11 N py 762 -0.182397 74 N py - 39 -0.125630 7 C px 53 0.125630 8 C px - 803 -0.125630 77 C px 817 0.125630 78 C px - 6 0.094429 3 C s 20 -0.094429 4 C s - 834 -0.094429 81 C s 848 0.094429 82 C s - - Vector 113 Occ=2.000000D+00 E=-6.564719D-01 Symmetry=b2u - MO Center= 4.6D-15, -9.7D-17, 1.0D-23, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 0.173408 11 N py 762 0.173408 74 N py - 39 -0.120585 7 C px 53 0.120585 8 C px - 803 0.120585 77 C px 817 -0.120585 78 C px - 6 0.092921 3 C s 20 -0.092921 4 C s - 834 0.092921 81 C s 848 -0.092921 82 C s - - Vector 114 Occ=2.000000D+00 E=-6.525572D-01 Symmetry=b3u - MO Center= 1.1D-16, -2.7D-17, 1.2D-24, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 392 0.187999 39 C py 406 -0.187999 40 C py - 452 -0.187999 45 C py 466 0.187999 46 C py - 366 -0.105797 37 N s 380 -0.105797 38 N s - 482 0.105797 47 N s 496 0.105797 48 N s - 421 0.104356 42 C px 435 0.104356 43 C px - - Vector 115 Occ=2.000000D+00 E=-6.238732D-01 Symmetry=b1g - MO Center= -1.5D-09, -2.9D-17, -3.8D-23, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 262 0.186255 28 N py 596 -0.186255 57 N py - 303 0.143319 31 C px 317 -0.143319 32 C px - 539 0.143319 53 C px 553 -0.143319 54 C px - 421 -0.106036 42 C px 435 0.106036 43 C px - 275 0.097260 29 C px 289 -0.097260 30 C px - - Vector 116 Occ=2.000000D+00 E=-6.236365D-01 Symmetry=ag - MO Center= 1.2D-15, 2.9D-11, 6.4D-24, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.122731 3 C px 21 0.122731 4 C px - 835 -0.122731 81 C px 849 -0.122731 82 C px - 98 -0.107248 11 N s 764 -0.107248 74 N s - 173 -0.094939 20 N px 187 -0.094939 21 N px - 669 0.094939 64 N px 683 0.094939 65 N px - - Vector 117 Occ=2.000000D+00 E=-6.230504D-01 Symmetry=b3u - MO Center= 1.9D-15, 1.1D-17, -6.5D-25, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.118803 3 C px 21 0.118803 4 C px - 835 0.118803 81 C px 849 0.118803 82 C px - 336 0.108636 35 C py 350 -0.108636 36 C py - 508 -0.108636 49 C py 522 0.108636 50 C py - 98 -0.102868 11 N s 764 0.102868 74 N s - - Vector 118 Occ=2.000000D+00 E=-6.102519D-01 Symmetry=b3u - MO Center= 5.1D-16, -4.2D-17, 9.7D-26, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.152790 3 C px 21 0.152790 4 C px - 835 0.152790 81 C px 849 0.152790 82 C px - 98 -0.090111 11 N s 764 0.090111 74 N s - 1 -0.088424 1 H s 3 -0.088424 2 H s - 861 0.088424 83 H s 863 0.088424 84 H s - - Vector 119 Occ=2.000000D+00 E=-6.099353D-01 Symmetry=ag - MO Center= -2.3D-15, 6.2D-13, -2.4D-25, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.151375 3 C px 21 0.151375 4 C px - 835 -0.151375 81 C px 849 -0.151375 82 C px - 68 -0.093442 9 C py 82 0.093442 10 C py - 776 -0.093442 75 C py 790 0.093442 76 C py - 1 -0.088415 1 H s 3 -0.088415 2 H s - - Vector 120 Occ=2.000000D+00 E=-6.081546D-01 Symmetry=b2u - MO Center= -8.9D-16, 3.6D-17, -3.1D-24, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 262 0.133752 28 N py 596 0.133752 57 N py - 275 0.121552 29 C px 289 -0.121552 30 C px - 567 -0.121552 55 C px 581 0.121552 56 C px - 70 0.114672 9 C s 84 -0.114672 10 C s - 778 0.114672 75 C s 792 -0.114672 76 C s - - Vector 121 Occ=2.000000D+00 E=-5.890751D-01 Symmetry=b1g - MO Center= -1.0D-10, 2.8D-17, 1.3D-23, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 0.121245 29 C s 292 -0.121245 30 C s - 570 -0.121245 55 C s 584 0.121245 56 C s - 338 -0.116594 35 C s 352 0.116594 36 C s - 510 0.116594 49 C s 524 -0.116594 50 C s - 421 0.111094 42 C px 435 -0.111094 43 C px - - Vector 122 Occ=2.000000D+00 E=-5.888013D-01 Symmetry=b3u - MO Center= 2.0D-15, -1.4D-17, 4.3D-26, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 391 -0.131014 39 C px 405 -0.131014 40 C px - 451 -0.131014 45 C px 465 -0.131014 46 C px - 363 0.127553 37 N px 377 0.127553 38 N px - 479 0.127553 47 N px 493 0.127553 48 N px - 276 0.124294 29 C py 290 -0.124294 30 C py - - Vector 123 Occ=2.000000D+00 E=-5.875580D-01 Symmetry=b1u - MO Center= 1.6D-08, -1.8D-10, -3.2D-12, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 365 0.141501 37 N pz 379 0.141501 38 N pz - 481 0.141501 47 N pz 495 0.141501 48 N pz - 337 0.140488 35 C pz 351 0.140488 36 C pz - 509 0.140488 49 C pz 523 0.140488 50 C pz - 393 0.130421 39 C pz 407 0.130421 40 C pz - - Vector 124 Occ=2.000000D+00 E=-5.868254D-01 Symmetry=ag - MO Center= 3.5D-09, -3.8D-10, 4.7D-12, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 276 0.140425 29 C py 290 -0.140425 30 C py - 568 0.140425 55 C py 582 -0.140425 56 C py - 304 -0.110543 31 C py 318 0.110543 32 C py - 424 0.110476 42 C s 438 0.110476 43 C s - 540 -0.110543 53 C py 554 0.110543 54 C py - - Vector 125 Occ=2.000000D+00 E=-5.769067D-01 Symmetry=b2g - MO Center= -1.2D-08, -3.6D-10, -2.0D-12, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 337 0.153388 35 C pz 351 0.153388 36 C pz - 509 -0.153388 49 C pz 523 -0.153388 50 C pz - 365 0.129875 37 N pz 379 0.129875 38 N pz - 481 -0.129875 47 N pz 495 -0.129875 48 N pz - 263 0.115281 28 N pz 305 0.114865 31 C pz - - Vector 126 Occ=2.000000D+00 E=-5.639138D-01 Symmetry=b2u - MO Center= 1.3D-15, 1.5D-10, 7.3D-23, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 0.149910 42 C s 438 -0.149910 43 C s - 335 0.135357 35 C px 349 -0.135357 36 C px - 507 -0.135357 49 C px 521 0.135357 50 C px - 303 -0.130330 31 C px 317 0.130330 32 C px - 539 0.130330 53 C px 553 -0.130330 54 C px - - Vector 127 Occ=2.000000D+00 E=-5.618314D-01 Symmetry=b3u - MO Center= -3.6D-10, 2.7D-16, 2.8D-13, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 -0.096264 16 C py 156 0.096264 17 C py - 702 0.096264 68 C py 716 -0.096264 69 C py - 67 0.092839 9 C px 81 0.092839 10 C px - 275 -0.092886 29 C px 289 -0.092886 30 C px - 567 -0.092886 55 C px 581 -0.092886 56 C px - - Vector 128 Occ=2.000000D+00 E=-5.612142D-01 Symmetry=ag - MO Center= 4.6D-15, 1.5D-12, 3.9D-15, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 0.113253 16 C py 156 -0.113253 17 C py - 702 0.113253 68 C py 716 -0.113253 69 C py - 174 0.095586 20 N py 188 -0.095586 21 N py - 670 0.095586 64 N py 684 -0.095586 65 N py - 114 -0.091984 14 C py 128 0.091984 15 C py - - Vector 129 Occ=2.000000D+00 E=-5.569901D-01 Symmetry=b1u - MO Center= -3.1D-09, 6.7D-17, -4.1D-13, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.152188 20 N pz 189 0.152188 21 N pz - 671 0.152188 64 N pz 685 0.152188 65 N pz - 115 0.110298 14 C pz 129 0.110298 15 C pz - 731 0.110298 70 C pz 745 0.110298 71 C pz - 231 0.105823 24 C pz 245 0.105823 25 C pz - - Vector 130 Occ=2.000000D+00 E=-5.538283D-01 Symmetry=b2g - MO Center= 3.5D-11, 4.8D-17, 5.2D-21, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.148991 20 N pz 189 0.148991 21 N pz - 671 -0.148991 64 N pz 685 -0.148991 65 N pz - 115 0.112182 14 C pz 129 0.112182 15 C pz - 731 -0.112182 70 C pz 745 -0.112182 71 C pz - 231 0.096571 24 C pz 245 0.096571 25 C pz - - Vector 131 Occ=2.000000D+00 E=-5.520322D-01 Symmetry=b3g - MO Center= 2.5D-16, 6.5D-11, -1.4D-12, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.172856 20 N pz 189 -0.172856 21 N pz - 671 0.172856 64 N pz 685 -0.172856 65 N pz - 231 0.123558 24 C pz 245 -0.123558 25 C pz - 615 0.123558 60 C pz 629 -0.123558 61 C pz - 115 0.120608 14 C pz 129 -0.120608 15 C pz - - Vector 132 Occ=2.000000D+00 E=-5.520274D-01 Symmetry=au - MO Center= 2.5D-16, 3.0D-10, 2.3D-20, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.172885 20 N pz 189 -0.172885 21 N pz - 671 -0.172885 64 N pz 685 0.172885 65 N pz - 231 0.123565 24 C pz 245 -0.123565 25 C pz - 615 -0.123565 60 C pz 629 0.123565 61 C pz - 115 0.120631 14 C pz 129 -0.120631 15 C pz - - Vector 133 Occ=2.000000D+00 E=-5.505609D-01 Symmetry=b3u - MO Center= -2.6D-09, -1.7D-16, 1.5D-12, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 421 0.178197 42 C px 435 0.178197 43 C px - 391 -0.135808 39 C px 405 -0.135808 40 C px - 451 -0.135808 45 C px 465 -0.135808 46 C px - 338 -0.100009 35 C s 352 -0.100009 36 C s - 510 0.100009 49 C s 524 0.100009 50 C s - - Vector 134 Occ=2.000000D+00 E=-5.480727D-01 Symmetry=b1g - MO Center= 8.0D-13, 2.5D-16, -5.0D-22, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 174 0.121620 20 N py 188 0.121620 21 N py - 670 -0.121620 64 N py 684 -0.121620 65 N py - 202 0.112081 22 C py 216 0.112081 23 C py - 642 -0.112081 62 C py 656 -0.112081 63 C py - 67 -0.102564 9 C px 81 0.102564 10 C px - - Vector 135 Occ=2.000000D+00 E=-5.480312D-01 Symmetry=b2u - MO Center= 1.3D-15, 1.5D-10, 5.1D-24, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 174 0.123937 20 N py 188 0.123937 21 N py - 670 0.123937 64 N py 684 0.123937 65 N py - 202 0.113266 22 C py 216 0.113266 23 C py - 642 0.113266 62 C py 656 0.113266 63 C py - 230 -0.096280 24 C py 244 -0.096280 25 C py - - Vector 136 Occ=2.000000D+00 E=-5.476148D-01 Symmetry=b2u - MO Center= -3.9D-16, 4.3D-11, -4.4D-24, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 422 0.312742 42 C py 436 0.312742 43 C py - 417 -0.184474 41 H s 447 0.184474 44 H s - 418 -0.157085 41 H s 448 0.157085 44 H s - 394 0.121853 39 C s 408 -0.121853 40 C s - 454 0.121853 45 C s 468 -0.121853 46 C s - - Vector 137 Occ=2.000000D+00 E=-5.426198D-01 Symmetry=b1g - MO Center= -8.1D-12, 1.4D-17, 1.2D-21, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 -0.101780 16 C py 156 -0.101780 17 C py - 702 0.101780 68 C py 716 0.101780 69 C py - 113 0.099701 14 C px 127 -0.099701 15 C px - 729 0.099701 70 C px 743 -0.099701 71 C px - 174 -0.097429 20 N py 188 -0.097429 21 N py - - Vector 138 Occ=2.000000D+00 E=-5.391084D-01 Symmetry=b2u - MO Center= 3.3D-16, 4.1D-11, -3.0D-25, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 141 0.112246 16 C px 155 -0.112246 17 C px - 701 -0.112246 68 C px 715 0.112246 69 C px - 304 -0.101602 31 C py 318 -0.101602 32 C py - 540 -0.101602 53 C py 554 -0.101602 54 C py - 142 0.094518 16 C py 156 0.094518 17 C py - - Vector 139 Occ=2.000000D+00 E=-5.387984D-01 Symmetry=ag - MO Center= 1.7D-15, 1.9D-12, 3.6D-14, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 174 0.103349 20 N py 188 -0.103349 21 N py - 670 0.103349 64 N py 684 -0.103349 65 N py - 202 0.099559 22 C py 216 -0.099559 23 C py - 642 0.099559 62 C py 656 -0.099559 63 C py - 67 0.087295 9 C px 81 0.087295 10 C px - - Vector 140 Occ=2.000000D+00 E=-5.354054D-01 Symmetry=b3u - MO Center= -2.7D-10, -2.6D-16, 5.3D-15, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 202 0.103298 22 C py 216 -0.103298 23 C py - 642 -0.103298 62 C py 656 0.103298 63 C py - 421 0.098891 42 C px 435 0.098891 43 C px - 67 0.095196 9 C px 81 0.095196 10 C px - 775 0.095196 75 C px 789 0.095196 76 C px - - Vector 141 Occ=2.000000D+00 E=-5.254399D-01 Symmetry=b1u - MO Center= -7.0D-10, 7.8D-18, -3.2D-16, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 263 -0.135131 28 N pz 597 -0.135131 57 N pz - 97 0.128202 11 N pz 763 0.128202 74 N pz - 41 0.114790 7 C pz 55 0.114790 8 C pz - 805 0.114790 77 C pz 819 0.114790 78 C pz - 305 -0.110241 31 C pz 319 -0.110241 32 C pz - - Vector 142 Occ=2.000000D+00 E=-5.228161D-01 Symmetry=ag - MO Center= 5.6D-16, -2.4D-11, -5.5D-14, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.144428 3 C py 22 -0.144428 4 C py - 836 0.144428 81 C py 850 -0.144428 82 C py - 275 0.120454 29 C px 289 0.120454 30 C px - 567 -0.120454 55 C px 581 -0.120454 56 C px - 70 0.103950 9 C s 84 0.103950 10 C s - - Vector 143 Occ=2.000000D+00 E=-5.217797D-01 Symmetry=b1g - MO Center= -2.0D-12, 1.5D-16, 5.9D-22, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 201 0.147673 22 C px 215 -0.147673 23 C px - 641 0.147673 62 C px 655 -0.147673 63 C px - 141 -0.134246 16 C px 155 0.134246 17 C px - 701 -0.134246 68 C px 715 0.134246 69 C px - 421 0.102835 42 C px 435 -0.102835 43 C px - - Vector 144 Occ=2.000000D+00 E=-5.207985D-01 Symmetry=b3u - MO Center= -3.5D-10, -2.1D-17, -1.8D-13, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.141038 3 C py 22 -0.141038 4 C py - 836 -0.141038 81 C py 850 0.141038 82 C py - 275 0.113421 29 C px 289 0.113421 30 C px - 567 0.113421 55 C px 581 0.113421 56 C px - 70 0.109308 9 C s 84 0.109308 10 C s - - Vector 145 Occ=2.000000D+00 E=-5.178178D-01 Symmetry=b2g - MO Center= -4.9D-12, 1.2D-16, 2.2D-22, r^2= 9.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 97 0.182262 11 N pz 763 -0.182262 74 N pz - 41 0.158460 7 C pz 55 0.158460 8 C pz - 805 -0.158460 77 C pz 819 -0.158460 78 C pz - 9 0.113201 3 C pz 23 0.113201 4 C pz - 837 -0.113201 81 C pz 851 -0.113201 82 C pz - - Vector 146 Occ=2.000000D+00 E=-5.169664D-01 Symmetry=b2u - MO Center= -2.2D-15, -1.5D-11, 5.8D-25, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 201 0.128719 22 C px 215 -0.128719 23 C px - 641 -0.128719 62 C px 655 0.128719 63 C px - 114 -0.099203 14 C py 128 -0.099203 15 C py - 730 -0.099203 70 C py 744 -0.099203 71 C py - 141 -0.092129 16 C px 155 0.092129 17 C px - - Vector 147 Occ=2.000000D+00 E=-5.111112D-01 Symmetry=b1u - MO Center= -2.6D-10, -1.8D-17, -5.3D-13, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 97 0.141585 11 N pz 763 0.141585 74 N pz - 41 0.119177 7 C pz 55 0.119177 8 C pz - 805 0.119177 77 C pz 819 0.119177 78 C pz - 263 0.114680 28 N pz 597 0.114680 57 N pz - 175 -0.093071 20 N pz 189 -0.093071 21 N pz - - Vector 148 Occ=2.000000D+00 E=-5.090260D-01 Symmetry=b1g - MO Center= 2.2D-11, -9.7D-17, 3.8D-22, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 421 0.132062 42 C px 435 -0.132062 43 C px - 142 -0.108206 16 C py 156 -0.108206 17 C py - 702 0.108206 68 C py 716 0.108206 69 C py - 391 -0.104798 39 C px 405 0.104798 40 C px - 451 -0.104798 45 C px 465 0.104798 46 C px - - Vector 149 Occ=2.000000D+00 E=-5.088002D-01 Symmetry=ag - MO Center= 1.6D-08, -1.0D-09, 4.2D-14, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 422 0.152924 42 C py 436 -0.152924 43 C py - 141 0.132122 16 C px 155 0.132122 17 C px - 701 -0.132122 68 C px 715 -0.132122 69 C px - 201 -0.120725 22 C px 215 -0.120725 23 C px - 641 0.120725 62 C px 655 0.120725 63 C px - - Vector 150 Occ=2.000000D+00 E=-5.015102D-01 Symmetry=b3u - MO Center= -1.5D-08, -9.0D-17, 9.0D-14, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 141 0.133313 16 C px 155 0.133313 17 C px - 701 0.133313 68 C px 715 0.133313 69 C px - 201 -0.127578 22 C px 215 -0.127578 23 C px - 641 -0.127578 62 C px 655 -0.127578 63 C px - 275 -0.119617 29 C px 289 -0.119617 30 C px - - Vector 151 Occ=2.000000D+00 E=-4.966221D-01 Symmetry=b2u - MO Center= -8.9D-16, 6.3D-10, 3.7D-23, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 262 0.140759 28 N py 275 -0.140606 29 C px - 289 0.140606 30 C px 567 0.140606 55 C px - 581 -0.140606 56 C px 596 0.140759 57 N py - 229 0.113038 24 C px 243 -0.113038 25 C px - 613 -0.113038 60 C px 627 0.113038 61 C px - - Vector 152 Occ=2.000000D+00 E=-4.948545D-01 Symmetry=ag - MO Center= 8.9D-16, 8.8D-12, 1.6D-14, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 422 0.144306 42 C py 436 -0.144306 43 C py - 392 -0.107816 39 C py 406 0.107816 40 C py - 452 -0.107816 45 C py 466 0.107816 46 C py - 173 0.100353 20 N px 187 0.100353 21 N px - 669 -0.100353 64 N px 683 -0.100353 65 N px - - Vector 153 Occ=2.000000D+00 E=-4.899283D-01 Symmetry=b3u - MO Center= -2.9D-10, 0.0D+00, 7.2D-14, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 230 -0.128347 24 C py 244 0.128347 25 C py - 614 0.128347 60 C py 628 -0.128347 61 C py - 202 0.121101 22 C py 216 -0.121101 23 C py - 642 -0.121101 62 C py 656 0.121101 63 C py - 173 -0.101001 20 N px 187 -0.101001 21 N px - - Vector 154 Occ=2.000000D+00 E=-4.888960D-01 Symmetry=b2g - MO Center= -6.1D-11, 3.0D-17, -5.3D-22, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 263 0.204980 28 N pz 597 -0.204980 57 N pz - 305 0.139674 31 C pz 319 0.139674 32 C pz - 541 -0.139674 53 C pz 555 -0.139674 54 C pz - 267 0.125177 28 N pz 601 -0.125177 57 N pz - 393 -0.121239 39 C pz 407 -0.121239 40 C pz - - Vector 155 Occ=2.000000D+00 E=-4.878016D-01 Symmetry=ag - MO Center= 2.6D-15, 5.6D-12, 4.8D-14, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 422 -0.123508 42 C py 436 0.123508 43 C py - 230 0.120408 24 C py 244 -0.120408 25 C py - 614 0.120408 60 C py 628 -0.120408 61 C py - 202 -0.104744 22 C py 216 0.104744 23 C py - 642 -0.104744 62 C py 656 0.104744 63 C py - - Vector 156 Occ=2.000000D+00 E=-4.855521D-01 Symmetry=b1g - MO Center= 3.4D-12, -1.9D-16, -1.3D-21, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 421 0.160622 42 C px 435 -0.160622 43 C px - 262 0.147924 28 N py 596 -0.147924 57 N py - 391 -0.142473 39 C px 405 0.142473 40 C px - 451 -0.142473 45 C px 465 0.142473 46 C px - 363 0.134058 37 N px 377 -0.134058 38 N px - - Vector 157 Occ=2.000000D+00 E=-4.788935D-01 Symmetry=b3g - MO Center= -3.9D-16, 1.2D-10, 7.5D-14, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 365 0.204241 37 N pz 379 -0.204241 38 N pz - 481 0.204241 47 N pz 495 -0.204241 48 N pz - 369 0.126842 37 N pz 383 -0.126842 38 N pz - 485 0.126842 47 N pz 499 -0.126842 48 N pz - 423 0.124176 42 C pz 437 -0.124176 43 C pz - - Vector 158 Occ=2.000000D+00 E=-4.767393D-01 Symmetry=b2u - MO Center= 8.9D-16, -2.8D-11, -3.0D-24, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 276 0.153505 29 C py 290 0.153505 30 C py - 568 0.153505 55 C py 582 0.153505 56 C py - 304 -0.149321 31 C py 318 -0.149321 32 C py - 540 -0.149321 53 C py 554 -0.149321 54 C py - 230 -0.128337 24 C py 244 -0.128337 25 C py - - Vector 159 Occ=2.000000D+00 E=-4.763144D-01 Symmetry=b3u - MO Center= 1.9D-10, -1.1D-16, -3.9D-15, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.196200 3 C py 22 -0.196200 4 C py - 836 -0.196200 81 C py 850 0.196200 82 C py - 114 -0.113037 14 C py 128 0.113037 15 C py - 730 0.113037 70 C py 744 -0.113037 71 C py - 142 0.102957 16 C py 156 -0.102957 17 C py - - Vector 160 Occ=2.000000D+00 E=-4.762328D-01 Symmetry=ag - MO Center= -1.7D-15, 8.0D-13, 1.5D-15, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.194066 3 C py 22 -0.194066 4 C py - 836 0.194066 81 C py 850 -0.194066 82 C py - 114 -0.112887 14 C py 128 0.112887 15 C py - 730 -0.112887 70 C py 744 0.112887 71 C py - 142 0.104164 16 C py 156 -0.104164 17 C py - - Vector 161 Occ=2.000000D+00 E=-4.756372D-01 Symmetry=b1g - MO Center= -1.1D-11, 4.4D-16, -2.6D-21, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 276 0.145348 29 C py 290 0.145348 30 C py - 568 -0.145348 55 C py 582 -0.145348 56 C py - 304 -0.143256 31 C py 318 -0.143256 32 C py - 540 0.143256 53 C py 554 0.143256 54 C py - 230 -0.131681 24 C py 244 -0.131681 25 C py - - Vector 162 Occ=2.000000D+00 E=-4.708327D-01 Symmetry=b2u - MO Center= -2.5D-15, 2.8D-10, -2.4D-24, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 0.187068 11 N py 762 0.187068 74 N py - 68 0.132368 9 C py 82 0.132368 10 C py - 776 0.132368 75 C py 790 0.132368 76 C py - 40 -0.122202 7 C py 54 -0.122202 8 C py - 804 -0.122202 77 C py 818 -0.122202 78 C py - - Vector 163 Occ=2.000000D+00 E=-4.707508D-01 Symmetry=b1g - MO Center= 1.7D-11, 1.7D-17, -6.3D-22, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 0.187020 11 N py 762 -0.187020 74 N py - 68 0.132340 9 C py 82 0.132340 10 C py - 776 -0.132340 75 C py 790 -0.132340 76 C py - 40 -0.122223 7 C py 54 -0.122223 8 C py - 804 0.122223 77 C py 818 0.122223 78 C py - - Vector 164 Occ=2.000000D+00 E=-4.649751D-01 Symmetry=au - MO Center= 1.1D-16, 6.7D-11, 4.3D-21, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 365 0.198964 37 N pz 379 -0.198964 38 N pz - 481 -0.198964 47 N pz 495 0.198964 48 N pz - 337 0.129384 35 C pz 351 -0.129384 36 C pz - 509 -0.129384 49 C pz 523 0.129384 50 C pz - 369 0.123939 37 N pz 383 -0.123939 38 N pz - - Vector 165 Occ=2.000000D+00 E=-4.600656D-01 Symmetry=b1g - MO Center= 1.8D-12, -1.9D-16, -8.9D-23, r^2= 1.2D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.173630 3 C px 21 -0.173630 4 C px - 835 0.173630 81 C px 849 -0.173630 82 C px - 39 -0.146759 7 C px 53 0.146759 8 C px - 803 -0.146759 77 C px 817 0.146759 78 C px - 40 0.120782 7 C py 54 0.120782 8 C py - - Vector 166 Occ=2.000000D+00 E=-4.600655D-01 Symmetry=b2u - MO Center= -5.0D-15, 1.4D-10, 7.2D-25, r^2= 1.2D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.173626 3 C px 21 -0.173626 4 C px - 835 -0.173626 81 C px 849 0.173626 82 C px - 39 -0.146750 7 C px 53 0.146750 8 C px - 803 0.146750 77 C px 817 -0.146750 78 C px - 40 0.120799 7 C py 54 0.120799 8 C py - - Vector 167 Occ=2.000000D+00 E=-4.386025D-01 Symmetry=b3g - MO Center= -1.3D-15, -2.9D-13, 1.3D-14, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.127646 9 C pz 83 -0.127646 10 C pz - 777 0.127646 75 C pz 791 -0.127646 76 C pz - 277 -0.123037 29 C pz 291 0.123037 30 C pz - 569 -0.123037 55 C pz 583 0.123037 56 C pz - 115 0.108901 14 C pz 129 -0.108901 15 C pz - - Vector 168 Occ=2.000000D+00 E=-4.343952D-01 Symmetry=b1g - MO Center= -2.5D-12, -2.6D-16, 4.7D-22, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 364 0.272147 37 N py 378 0.272147 38 N py - 480 -0.272147 47 N py 494 -0.272147 48 N py - 368 0.201682 37 N py 382 0.201682 38 N py - 484 -0.201682 47 N py 498 -0.201682 48 N py - 394 0.120618 39 C s 408 -0.120618 40 C s - - Vector 169 Occ=2.000000D+00 E=-4.323129D-01 Symmetry=au - MO Center= 7.8D-10, -6.1D-10, 1.7D-13, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 365 0.133773 37 N pz 379 -0.133773 38 N pz - 481 -0.133773 47 N pz 495 0.133773 48 N pz - 69 0.131535 9 C pz 83 -0.131535 10 C pz - 777 -0.131535 75 C pz 791 0.131535 76 C pz - 231 -0.106171 24 C pz 245 0.106171 25 C pz - - Vector 170 Occ=2.000000D+00 E=-4.318210D-01 Symmetry=b2u - MO Center= -1.4D-17, 3.2D-11, 9.5D-22, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 364 0.273746 37 N py 378 0.273746 38 N py - 480 0.273746 47 N py 494 0.273746 48 N py - 368 0.199154 37 N py 382 0.199154 38 N py - 484 0.199154 47 N py 498 0.199154 48 N py - 338 0.120848 35 C s 352 -0.120848 36 C s - - Vector 171 Occ=2.000000D+00 E=-4.237262D-01 Symmetry=b1u - MO Center= -5.1D-12, -1.7D-17, -1.1D-13, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 337 -0.160697 35 C pz 351 -0.160697 36 C pz - 509 -0.160697 49 C pz 523 -0.160697 50 C pz - 263 0.149291 28 N pz 597 0.149291 57 N pz - 423 0.142719 42 C pz 437 0.142719 43 C pz - 365 -0.113434 37 N pz 379 -0.113434 38 N pz - - Vector 172 Occ=2.000000D+00 E=-3.982530D-01 Symmetry=ag - MO Center= 1.3D-15, 4.5D-13, -1.6D-13, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 261 0.324171 28 N px 595 -0.324171 57 N px - 265 0.241584 28 N px 599 -0.241584 57 N px - 338 -0.149205 35 C s 352 -0.149205 36 C s - 510 -0.149205 49 C s 524 -0.149205 50 C s - 364 0.126791 37 N py 378 -0.126791 38 N py - - Vector 173 Occ=2.000000D+00 E=-3.956690D-01 Symmetry=b3u - MO Center= -1.8D-10, -3.1D-17, -2.8D-13, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 261 0.321468 28 N px 595 0.321468 57 N px - 265 0.240784 28 N px 599 0.240784 57 N px - 338 -0.142663 35 C s 352 -0.142663 36 C s - 510 0.142663 49 C s 524 0.142663 50 C s - 364 0.129011 37 N py 378 -0.129011 38 N py - - Vector 174 Occ=2.000000D+00 E=-3.868648D-01 Symmetry=b2g - MO Center= -3.5D-12, 5.8D-10, -1.4D-23, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.144781 14 C pz 129 0.144781 15 C pz - 231 -0.145157 24 C pz 245 -0.145157 25 C pz - 615 0.145157 60 C pz 629 0.145157 61 C pz - 731 -0.144781 70 C pz 745 -0.144781 71 C pz - 69 0.109174 9 C pz 83 0.109174 10 C pz - - Vector 175 Occ=2.000000D+00 E=-3.848241D-01 Symmetry=b3g - MO Center= -7.3D-10, -1.3D-12, -3.8D-13, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 305 0.133530 31 C pz 319 -0.133530 32 C pz - 541 0.133530 53 C pz 555 -0.133530 54 C pz - 41 0.129611 7 C pz 55 -0.129611 8 C pz - 805 0.129611 77 C pz 819 -0.129611 78 C pz - 69 0.122972 9 C pz 83 -0.122972 10 C pz - - Vector 176 Occ=2.000000D+00 E=-3.830873D-01 Symmetry=b1u - MO Center= 1.3D-09, -1.5D-10, 6.2D-14, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 263 0.160882 28 N pz 597 0.160882 57 N pz - 231 -0.138658 24 C pz 245 -0.138658 25 C pz - 615 -0.138658 60 C pz 629 -0.138658 61 C pz - 115 0.135579 14 C pz 129 0.135579 15 C pz - 731 0.135579 70 C pz 745 0.135579 71 C pz - - Vector 177 Occ=2.000000D+00 E=-3.761103D-01 Symmetry=au - MO Center= 2.3D-09, -7.0D-10, -2.7D-13, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.129416 7 C pz 55 -0.129416 8 C pz - 805 -0.129416 77 C pz 819 0.129416 78 C pz - 305 0.128772 31 C pz 319 -0.128772 32 C pz - 541 -0.128772 53 C pz 555 0.128772 54 C pz - 277 0.126714 29 C pz 291 -0.126714 30 C pz - - Vector 178 Occ=2.000000D+00 E=-3.733657D-01 Symmetry=b3u - MO Center= -2.0D-11, -1.4D-17, -2.5D-14, r^2= 9.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 0.349148 11 N px 761 0.349148 74 N px - 99 0.252205 11 N px 765 0.252205 74 N px - 98 0.151621 11 N s 764 -0.151621 74 N s - 39 -0.121584 7 C px 53 -0.121584 8 C px - 803 -0.121584 77 C px 817 -0.121584 78 C px - - Vector 179 Occ=2.000000D+00 E=-3.733641D-01 Symmetry=ag - MO Center= 1.6D-15, 1.1D-13, 9.6D-13, r^2= 9.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 0.349137 11 N px 761 -0.349137 74 N px - 99 0.252147 11 N px 765 -0.252147 74 N px - 98 0.151662 11 N s 764 0.151662 74 N s - 39 -0.121583 7 C px 53 -0.121583 8 C px - 803 0.121583 77 C px 817 0.121583 78 C px - - Vector 180 Occ=2.000000D+00 E=-3.705129D-01 Symmetry=b2g - MO Center= -7.2D-10, 4.4D-10, 7.4D-22, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.189445 20 N pz 189 0.189445 21 N pz - 671 -0.189445 64 N pz 685 -0.189445 65 N pz - 143 -0.168994 16 C pz 157 -0.168994 17 C pz - 703 0.168994 68 C pz 717 0.168994 69 C pz - 203 -0.164150 22 C pz 217 -0.164150 23 C pz - - Vector 181 Occ=2.000000D+00 E=-3.699833D-01 Symmetry=b1u - MO Center= 1.2D-13, 1.2D-16, -4.0D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.191853 20 N pz 189 0.191853 21 N pz - 671 0.191853 64 N pz 685 0.191853 65 N pz - 143 -0.171882 16 C pz 157 -0.171882 17 C pz - 703 -0.171882 68 C pz 717 -0.171882 69 C pz - 203 -0.158309 22 C pz 217 -0.158309 23 C pz - - Vector 182 Occ=2.000000D+00 E=-3.690844D-01 Symmetry=b3g - MO Center= -7.7D-10, 4.2D-11, 3.3D-13, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.196033 20 N pz 189 -0.196033 21 N pz - 671 0.196033 64 N pz 685 -0.196033 65 N pz - 143 -0.167783 16 C pz 157 0.167783 17 C pz - 703 -0.167783 68 C pz 717 0.167783 69 C pz - 203 -0.165534 22 C pz 217 0.165534 23 C pz - - Vector 183 Occ=2.000000D+00 E=-3.687311D-01 Symmetry=au - MO Center= 0.0D+00, -1.4D-12, 4.3D-21, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.206286 20 N pz 189 -0.206286 21 N pz - 671 -0.206286 64 N pz 685 0.206286 65 N pz - 179 0.164024 20 N pz 193 -0.164024 21 N pz - 675 -0.164024 64 N pz 689 0.164024 65 N pz - 143 -0.155862 16 C pz 157 0.155862 17 C pz - - Vector 184 Occ=2.000000D+00 E=-3.488450D-01 Symmetry=b3u - MO Center= -3.6D-12, 1.3D-16, 2.3D-13, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 364 0.214537 37 N py 378 -0.214537 38 N py - 480 -0.214537 47 N py 494 0.214537 48 N py - 368 0.170875 37 N py 382 -0.170875 38 N py - 484 -0.170875 47 N py 498 0.170875 48 N py - 336 -0.161363 35 C py 350 0.161363 36 C py - - Vector 185 Occ=2.000000D+00 E=-3.482228D-01 Symmetry=ag - MO Center= 6.1D-16, 6.5D-13, -4.9D-13, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 364 0.211293 37 N py 378 -0.211293 38 N py - 480 0.211293 47 N py 494 -0.211293 48 N py - 368 0.169641 37 N py 382 -0.169641 38 N py - 484 0.169641 47 N py 498 -0.169641 48 N py - 336 -0.154227 35 C py 350 0.154227 36 C py - - Vector 186 Occ=2.000000D+00 E=-3.423673D-01 Symmetry=b2g - MO Center= 5.3D-11, 1.4D-11, 7.0D-23, r^2= 1.2D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 97 -0.247045 11 N pz 763 0.247045 74 N pz - 9 0.225787 3 C pz 23 0.225787 4 C pz - 837 -0.225787 81 C pz 851 -0.225787 82 C pz - 101 -0.186494 11 N pz 767 0.186494 74 N pz - 13 0.167340 3 C pz 27 0.167340 4 C pz - - Vector 187 Occ=2.000000D+00 E=-3.420864D-01 Symmetry=b1u - MO Center= -1.8D-13, -8.2D-18, 3.1D-14, r^2= 1.2D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 97 0.252042 11 N pz 763 0.252042 74 N pz - 9 -0.226905 3 C pz 23 -0.226905 4 C pz - 837 -0.226905 81 C pz 851 -0.226905 82 C pz - 101 0.190113 11 N pz 767 0.190113 74 N pz - 13 -0.168369 3 C pz 27 -0.168369 4 C pz - - Vector 188 Occ=2.000000D+00 E=-3.362512D-01 Symmetry=b2g - MO Center= -7.5D-10, 1.2D-11, -4.8D-23, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 393 0.222200 39 C pz 407 0.222200 40 C pz - 453 -0.222200 45 C pz 467 -0.222200 46 C pz - 337 -0.177906 35 C pz 351 -0.177906 36 C pz - 509 0.177906 49 C pz 523 0.177906 50 C pz - 263 0.174925 28 N pz 597 -0.174925 57 N pz - - Vector 189 Occ=2.000000D+00 E=-3.250810D-01 Symmetry=b3g - MO Center= -1.7D-09, 8.4D-12, 1.7D-13, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 423 0.275338 42 C pz 437 -0.275338 43 C pz - 427 0.209740 42 C pz 441 -0.209740 43 C pz - 365 -0.137344 37 N pz 379 0.137344 38 N pz - 481 -0.137344 47 N pz 495 0.137344 48 N pz - 393 0.104226 39 C pz 407 -0.104226 40 C pz - - Vector 190 Occ=2.000000D+00 E=-2.662622D-01 Symmetry=b1u - MO Center= -6.9D-13, 1.8D-16, -1.3D-13, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.167512 29 C pz 291 0.167512 30 C pz - 569 0.167512 55 C pz 583 0.167512 56 C pz - 263 -0.160111 28 N pz 597 -0.160111 57 N pz - 69 0.155345 9 C pz 83 0.155345 10 C pz - 777 0.155345 75 C pz 791 0.155345 76 C pz - - Vector 191 Occ=2.000000D+00 E=-2.658680D-01 Symmetry=b2g - MO Center= 1.4D-10, 2.6D-10, 2.7D-22, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.168444 29 C pz 291 0.168444 30 C pz - 569 -0.168444 55 C pz 583 -0.168444 56 C pz - 69 0.156089 9 C pz 83 0.156089 10 C pz - 777 -0.156089 75 C pz 791 -0.156089 76 C pz - 263 -0.150648 28 N pz 597 0.150648 57 N pz - - Vector 192 Occ=2.000000D+00 E=-2.627262D-01 Symmetry=au - MO Center= 8.9D-16, -3.2D-13, 8.0D-23, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.147532 7 C pz 55 -0.147532 8 C pz - 805 -0.147532 77 C pz 819 0.147532 78 C pz - 115 -0.142009 14 C pz 129 0.142009 15 C pz - 731 0.142009 70 C pz 745 -0.142009 71 C pz - 305 -0.138045 31 C pz 319 0.138045 32 C pz - - Vector 193 Occ=2.000000D+00 E=-2.554460D-01 Symmetry=b3g - MO Center= 1.0D-10, -2.3D-11, -3.0D-13, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.139691 7 C pz 55 -0.139691 8 C pz - 805 0.139691 77 C pz 819 -0.139691 78 C pz - 115 -0.137500 14 C pz 129 0.137500 15 C pz - 305 -0.137480 31 C pz 319 0.137480 32 C pz - 541 -0.137480 53 C pz 555 0.137480 54 C pz - - Vector 194 Occ=0.000000D+00 E=-5.567228D-02 Symmetry=b1u - MO Center= -1.2D-13, 9.3D-11, 6.7D-14, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 263 0.185965 28 N pz 597 0.185965 57 N pz - 267 0.184573 28 N pz 601 0.184573 57 N pz - 365 0.151808 37 N pz 379 0.151808 38 N pz - 481 0.151808 47 N pz 495 0.151808 48 N pz - 427 -0.144858 42 C pz 441 -0.144858 43 C pz - - Vector 195 Occ=0.000000D+00 E=-4.359661D-02 Symmetry=b2g - MO Center= -1.2D-12, 8.8D-13, -2.9D-23, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 267 0.149678 28 N pz 601 -0.149678 57 N pz - 263 0.148912 28 N pz 597 -0.148912 57 N pz - 73 0.143719 9 C pz 87 0.143719 10 C pz - 781 -0.143719 75 C pz 795 -0.143719 76 C pz - 69 0.140687 9 C pz 83 0.140687 10 C pz - - Vector 196 Occ=0.000000D+00 E=-4.020717D-02 Symmetry=au - MO Center= -2.3D-11, 3.7D-14, -5.0D-22, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 179 0.123980 20 N pz 193 -0.123980 21 N pz - 675 -0.123980 64 N pz 689 0.123980 65 N pz - 305 0.120614 31 C pz 319 -0.120614 32 C pz - 541 -0.120614 53 C pz 555 0.120614 54 C pz - 309 0.115611 31 C pz 323 -0.115611 32 C pz - - Vector 197 Occ=0.000000D+00 E=-3.109960D-02 Symmetry=b3g - MO Center= 4.5D-13, 1.1D-13, -1.5D-13, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 305 0.137339 31 C pz 309 0.136926 31 C pz - 319 -0.137339 32 C pz 323 -0.136926 32 C pz - 541 0.137339 53 C pz 545 0.136926 53 C pz - 555 -0.137339 54 C pz 559 -0.136926 54 C pz - 179 0.130508 20 N pz 193 -0.130508 21 N pz - - Vector 198 Occ=0.000000D+00 E=-2.818713D-02 Symmetry=b1u - MO Center= 3.0D-14, 2.7D-11, 4.7D-14, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 427 -0.152911 42 C pz 441 -0.152911 43 C pz - 369 0.148989 37 N pz 383 0.148989 38 N pz - 423 -0.149334 42 C pz 437 -0.149334 43 C pz - 485 0.148989 47 N pz 499 0.148989 48 N pz - 365 0.144592 37 N pz 379 0.144592 38 N pz - - Vector 199 Occ=0.000000D+00 E= 2.020652D-02 Symmetry=b2g - MO Center= -1.1D-12, 2.2D-12, -3.3D-22, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 369 0.265897 37 N pz 383 0.265897 38 N pz - 485 -0.265897 47 N pz 499 -0.265897 48 N pz - 365 0.249518 37 N pz 379 0.249518 38 N pz - 481 -0.249518 47 N pz 495 -0.249518 48 N pz - 341 -0.143061 35 C pz 355 -0.143061 36 C pz - - Vector 200 Occ=0.000000D+00 E= 3.675740D-02 Symmetry=au - MO Center= 1.3D-08, -2.6D-11, 6.0D-13, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 397 0.197522 39 C pz 411 -0.197522 40 C pz - 457 -0.197522 45 C pz 471 0.197522 46 C pz - 393 0.173634 39 C pz 407 -0.173634 40 C pz - 453 -0.173634 45 C pz 467 0.173634 46 C pz - 341 -0.162968 35 C pz 355 0.162968 36 C pz - - Vector 201 Occ=0.000000D+00 E= 5.696592D-02 Symmetry=b3g - MO Center= -1.3D-08, -6.5D-13, 2.5D-14, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 207 -0.163834 22 C pz 221 0.163834 23 C pz - 647 -0.163834 62 C pz 661 0.163834 63 C pz - 147 0.154539 16 C pz 161 -0.154539 17 C pz - 707 0.154539 68 C pz 721 -0.154539 69 C pz - 13 0.151786 3 C pz 27 -0.151786 4 C pz - - Vector 202 Occ=0.000000D+00 E= 8.855754D-02 Symmetry=au - MO Center= -7.5D-12, 7.2D-15, -1.4D-21, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 397 0.247807 39 C pz 411 -0.247807 40 C pz - 457 -0.247807 45 C pz 471 0.247807 46 C pz - 393 0.207662 39 C pz 407 -0.207662 40 C pz - 453 -0.207662 45 C pz 467 0.207662 46 C pz - 309 0.173465 31 C pz 323 -0.173465 32 C pz - - Vector 203 Occ=0.000000D+00 E= 9.192935D-02 Symmetry=b1u - MO Center= -1.4D-13, 5.8D-13, -9.5D-15, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 427 0.451538 42 C pz 441 0.451538 43 C pz - 423 0.296419 42 C pz 437 0.296419 43 C pz - 397 -0.272226 39 C pz 411 -0.272226 40 C pz - 457 -0.272226 45 C pz 471 -0.272226 46 C pz - 393 -0.191231 39 C pz 407 -0.191231 40 C pz - - Vector 204 Occ=0.000000D+00 E= 1.248789D-01 Symmetry=b1u - MO Center= -9.3D-14, 1.1D-12, -3.5D-14, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 235 0.204397 24 C pz 249 0.204397 25 C pz - 619 0.204397 60 C pz 633 0.204397 61 C pz - 119 0.202537 14 C pz 133 0.202537 15 C pz - 735 0.202537 70 C pz 749 0.202537 71 C pz - 179 -0.194052 20 N pz 193 -0.194052 21 N pz - - Vector 205 Occ=0.000000D+00 E= 1.250803D-01 Symmetry=b2g - MO Center= -9.8D-14, 4.9D-12, 1.1D-22, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.204384 14 C pz 133 0.204384 15 C pz - 235 0.205294 24 C pz 249 0.205294 25 C pz - 619 -0.205294 60 C pz 633 -0.205294 61 C pz - 735 -0.204384 70 C pz 749 -0.204384 71 C pz - 179 -0.195277 20 N pz 193 -0.195277 21 N pz - - Vector 206 Occ=0.000000D+00 E= 1.525171D-01 Symmetry=b1u - MO Center= -3.5D-14, -2.3D-12, 2.5D-14, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 207 -0.292984 22 C pz 221 -0.292984 23 C pz - 647 -0.292984 62 C pz 661 -0.292984 63 C pz - 147 0.291021 16 C pz 161 0.291021 17 C pz - 707 0.291021 68 C pz 721 0.291021 69 C pz - 143 0.170906 16 C pz 157 0.170906 17 C pz - - Vector 207 Occ=0.000000D+00 E= 1.526972D-01 Symmetry=b2g - MO Center= 2.7D-13, 1.8D-11, 1.9D-24, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 207 -0.294176 22 C pz 221 -0.294176 23 C pz - 647 0.294176 62 C pz 661 0.294176 63 C pz - 147 0.290494 16 C pz 161 0.290494 17 C pz - 707 -0.290494 68 C pz 721 -0.290494 69 C pz - 203 -0.171780 22 C pz 217 -0.171780 23 C pz - - Vector 208 Occ=0.000000D+00 E= 1.530081D-01 Symmetry=b3g - MO Center= 5.1D-11, -4.3D-13, 4.8D-13, r^2= 9.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.320997 3 C pz 27 -0.320997 4 C pz - 841 0.320997 81 C pz 855 -0.320997 82 C pz - 9 0.192869 3 C pz 23 -0.192869 4 C pz - 837 0.192869 81 C pz 851 -0.192869 82 C pz - 119 0.177307 14 C pz 133 -0.177307 15 C pz - - Vector 209 Occ=0.000000D+00 E= 1.580375D-01 Symmetry=au - MO Center= 1.9D-12, 6.3D-15, -9.8D-22, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.358348 3 C pz 27 -0.358348 4 C pz - 841 -0.358348 81 C pz 855 0.358348 82 C pz - 9 0.214067 3 C pz 23 -0.214067 4 C pz - 837 -0.214067 81 C pz 851 0.214067 82 C pz - 147 -0.202208 16 C pz 161 0.202208 17 C pz - - Vector 210 Occ=0.000000D+00 E= 1.687201D-01 Symmetry=b3g - MO Center= -4.7D-11, 1.4D-13, 1.8D-13, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 207 0.251108 22 C pz 221 -0.251108 23 C pz - 647 0.251108 62 C pz 661 -0.251108 63 C pz - 147 -0.219583 16 C pz 161 0.219583 17 C pz - 707 -0.219583 68 C pz 721 0.219583 69 C pz - 341 -0.215681 35 C pz 355 0.215681 36 C pz - - Vector 211 Occ=0.000000D+00 E= 1.762379D-01 Symmetry=ag - MO Center= -3.3D-15, 3.5D-13, -1.0D-15, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 168 0.487685 18 H s 170 0.487685 19 H s - 696 0.487685 66 H s 698 0.487685 67 H s - 34 0.351003 5 H s 36 0.351003 6 H s - 830 0.351003 79 H s 832 0.351003 80 H s - 176 -0.334674 20 N s 190 -0.334674 21 N s - - Vector 212 Occ=0.000000D+00 E= 1.763048D-01 Symmetry=b3u - MO Center= -4.7D-13, -2.5D-16, -6.1D-16, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 168 0.483980 18 H s 170 0.483980 19 H s - 696 -0.483980 66 H s 698 -0.483980 67 H s - 34 0.354086 5 H s 36 0.354086 6 H s - 830 -0.354086 79 H s 832 -0.354086 80 H s - 176 -0.332859 20 N s 190 -0.332859 21 N s - - Vector 213 Occ=0.000000D+00 E= 1.905188D-01 Symmetry=au - MO Center= 1.7D-13, -5.4D-14, -2.2D-21, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 235 0.328807 24 C pz 249 -0.328807 25 C pz - 619 -0.328807 60 C pz 633 0.328807 61 C pz - 207 -0.289022 22 C pz 221 0.289022 23 C pz - 647 0.289022 62 C pz 661 -0.289022 63 C pz - 281 -0.261832 29 C pz 295 0.261832 30 C pz - - Vector 214 Occ=0.000000D+00 E= 1.944433D-01 Symmetry=ag - MO Center= 2.2D-15, 1.7D-12, 3.2D-14, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.471856 5 H s 36 0.471856 6 H s - 830 0.471856 79 H s 832 0.471856 80 H s - 418 -0.425488 41 H s 448 -0.425488 44 H s - 168 -0.416411 18 H s 170 -0.416411 19 H s - 696 -0.416411 66 H s 698 -0.416411 67 H s - - Vector 215 Occ=0.000000D+00 E= 1.970807D-01 Symmetry=b3u - MO Center= -3.6D-13, 5.0D-16, 1.6D-14, r^2= 9.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.587175 5 H s 36 0.587175 6 H s - 830 -0.587175 79 H s 832 -0.587175 80 H s - 168 -0.468634 18 H s 170 -0.468634 19 H s - 696 0.468634 66 H s 698 0.468634 67 H s - 70 -0.444997 9 C s 84 -0.444997 10 C s - - Vector 216 Occ=0.000000D+00 E= 1.982706D-01 Symmetry=b2u - MO Center= -1.1D-16, 5.1D-13, -3.0D-16, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.510631 5 H s 36 -0.510631 6 H s - 830 0.510631 79 H s 832 -0.510631 80 H s - 330 0.482801 33 H s 332 -0.482801 34 H s - 534 0.482801 51 H s 536 -0.482801 52 H s - 108 0.450004 12 H s 110 -0.450004 13 H s - - Vector 217 Occ=0.000000D+00 E= 1.984089D-01 Symmetry=b1g - MO Center= 5.8D-14, -1.2D-15, 2.0D-15, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.514778 5 H s 36 -0.514778 6 H s - 830 -0.514778 79 H s 832 0.514778 80 H s - 330 0.478213 33 H s 332 -0.478213 34 H s - 534 -0.478213 51 H s 536 0.478213 52 H s - 108 0.453330 12 H s 110 -0.453330 13 H s - - Vector 218 Occ=0.000000D+00 E= 2.047845D-01 Symmetry=ag - MO Center= -2.6D-15, -5.1D-14, -8.2D-15, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 418 0.667117 41 H s 448 0.667117 44 H s - 34 0.461181 5 H s 36 0.461181 6 H s - 830 0.461181 79 H s 832 0.461181 80 H s - 330 -0.430267 33 H s 332 -0.430267 34 H s - 534 -0.430267 51 H s 536 -0.430267 52 H s - - Vector 219 Occ=0.000000D+00 E= 2.099932D-01 Symmetry=b3g - MO Center= 2.5D-08, -5.8D-10, 3.7D-13, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 281 0.236847 29 C pz 295 -0.236847 30 C pz - 573 0.236847 55 C pz 587 -0.236847 56 C pz - 235 -0.213531 24 C pz 249 0.213531 25 C pz - 619 -0.213531 60 C pz 633 0.213531 61 C pz - 309 -0.210561 31 C pz 323 0.210561 32 C pz - - Vector 220 Occ=0.000000D+00 E= 2.106175D-01 Symmetry=b3u - MO Center= -1.1D-08, -1.6D-10, 2.7D-15, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 330 0.736055 33 H s 332 0.736055 34 H s - 534 -0.736055 51 H s 536 -0.736055 52 H s - 279 -0.402014 29 C px 293 -0.402014 30 C px - 571 -0.402014 55 C px 585 -0.402014 56 C px - 256 0.396230 26 H s 258 0.396230 27 H s - - Vector 221 Occ=0.000000D+00 E= 2.174388D-01 Symmetry=ag - MO Center= 1.1D-08, 2.0D-13, -2.9D-14, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 418 0.876300 41 H s 448 0.876300 44 H s - 330 0.517480 33 H s 332 0.517480 34 H s - 534 0.517480 51 H s 536 0.517480 52 H s - 424 -0.499253 42 C s 438 -0.499253 43 C s - 426 0.482247 42 C py 440 -0.482247 43 C py - - Vector 222 Occ=0.000000D+00 E= 2.180663D-01 Symmetry=au - MO Center= 6.7D-08, -1.2D-09, -8.3D-13, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.335119 9 C pz 87 -0.335119 10 C pz - 781 -0.335119 75 C pz 795 0.335119 76 C pz - 119 -0.310118 14 C pz 133 0.310118 15 C pz - 735 0.310118 70 C pz 749 -0.310118 71 C pz - 45 -0.299643 7 C pz 59 0.299643 8 C pz - - Vector 223 Occ=0.000000D+00 E= 2.219513D-01 Symmetry=b3g - MO Center= -9.1D-08, 1.5D-13, -1.3D-12, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.270095 9 C pz 87 -0.270095 10 C pz - 781 0.270095 75 C pz 795 -0.270095 76 C pz - 119 -0.257639 14 C pz 133 0.257639 15 C pz - 735 -0.257639 70 C pz 749 0.257639 71 C pz - 45 -0.234105 7 C pz 59 0.234105 8 C pz - - Vector 224 Occ=0.000000D+00 E= 2.249593D-01 Symmetry=b2u - MO Center= -3.3D-16, 3.0D-12, 1.4D-13, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 418 0.887633 41 H s 448 -0.887633 44 H s - 426 0.864917 42 C py 440 0.864917 43 C py - 34 -0.593750 5 H s 36 0.593750 6 H s - 830 -0.593750 79 H s 832 0.593750 80 H s - 395 -0.559525 39 C px 409 0.559525 40 C px - - Vector 225 Occ=0.000000D+00 E= 2.266276D-01 Symmetry=b1g - MO Center= 1.5D-12, -1.7D-12, 7.6D-13, r^2= 9.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.697732 5 H s 36 -0.697732 6 H s - 830 -0.697732 79 H s 832 0.697732 80 H s - 330 -0.569183 33 H s 332 0.569183 34 H s - 534 0.569183 51 H s 536 -0.569183 52 H s - 256 -0.474504 26 H s 258 0.474504 27 H s - - Vector 226 Occ=0.000000D+00 E= 2.301296D-01 Symmetry=b2u - MO Center= -3.8D-15, 9.6D-12, -4.9D-13, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 418 1.370459 41 H s 448 -1.370459 44 H s - 426 1.298444 42 C py 440 1.298444 43 C py - 395 -0.774809 39 C px 409 0.774809 40 C px - 455 0.774809 45 C px 469 -0.774809 46 C px - 394 -0.620915 39 C s 408 0.620915 40 C s - - Vector 227 Occ=0.000000D+00 E= 2.335773D-01 Symmetry=b1u - MO Center= -1.3D-15, 4.8D-10, 2.7D-15, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.358971 7 C pz 59 0.358971 8 C pz - 809 0.358971 77 C pz 823 0.358971 78 C pz - 73 -0.335223 9 C pz 87 -0.335223 10 C pz - 781 -0.335223 75 C pz 795 -0.335223 76 C pz - 101 -0.310873 11 N pz 767 -0.310873 74 N pz - - Vector 228 Occ=0.000000D+00 E= 2.336036D-01 Symmetry=b2g - MO Center= -2.0D-13, 1.2D-09, 3.4D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.361646 7 C pz 59 0.361646 8 C pz - 809 -0.361646 77 C pz 823 -0.361646 78 C pz - 73 -0.338187 9 C pz 87 -0.338187 10 C pz - 781 0.338187 75 C pz 795 0.338187 76 C pz - 101 -0.313263 11 N pz 767 0.313263 74 N pz - - Vector 229 Occ=0.000000D+00 E= 2.340329D-01 Symmetry=b3u - MO Center= 2.5D-12, 6.2D-16, -1.2D-14, r^2= 1.2D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.705446 12 H s 110 0.705446 13 H s - 756 -0.705446 72 H s 758 -0.705446 73 H s - 2 -0.609538 1 H s 4 -0.609538 2 H s - 862 0.609538 83 H s 864 0.609538 84 H s - 144 -0.539873 16 C s 158 -0.539873 17 C s - - Vector 230 Occ=0.000000D+00 E= 2.344156D-01 Symmetry=ag - MO Center= 6.0D-10, -1.0D-13, -2.1D-15, r^2= 1.2D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.708759 12 H s 110 0.708759 13 H s - 756 0.708759 72 H s 758 0.708759 73 H s - 2 -0.601784 1 H s 4 -0.601784 2 H s - 862 -0.601784 83 H s 864 -0.601784 84 H s - 144 -0.551155 16 C s 158 -0.551155 17 C s - - Vector 231 Occ=0.000000D+00 E= 2.356299D-01 Symmetry=b1g - MO Center= -3.7D-13, -6.1D-11, -2.1D-13, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.685027 12 H s 110 -0.685027 13 H s - 756 -0.685027 72 H s 758 0.685027 73 H s - 144 -0.580172 16 C s 158 0.580172 17 C s - 704 0.580172 68 C s 718 -0.580172 69 C s - 330 -0.555015 33 H s 332 0.555015 34 H s - - Vector 232 Occ=0.000000D+00 E= 2.360052D-01 Symmetry=b1u - MO Center= 2.3D-14, 1.0D-10, 2.3D-13, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 309 -0.351508 31 C pz 323 -0.351508 32 C pz - 545 -0.351508 53 C pz 559 -0.351508 54 C pz - 281 0.337008 29 C pz 295 0.337008 30 C pz - 573 0.337008 55 C pz 587 0.337008 56 C pz - 267 0.297557 28 N pz 601 0.297557 57 N pz - - Vector 233 Occ=0.000000D+00 E= 2.361525D-01 Symmetry=b2u - MO Center= 2.0D-15, 2.2D-12, -9.5D-14, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.658154 12 H s 110 -0.658154 13 H s - 756 0.658154 72 H s 758 -0.658154 73 H s - 144 -0.551045 16 C s 158 0.551045 17 C s - 704 -0.551045 68 C s 718 0.551045 69 C s - 330 -0.545771 33 H s 332 0.545771 34 H s - - Vector 234 Occ=0.000000D+00 E= 2.364233D-01 Symmetry=b2g - MO Center= -1.0D-12, 9.8D-11, -2.5D-13, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 309 -0.355102 31 C pz 323 -0.355102 32 C pz - 545 0.355102 53 C pz 559 0.355102 54 C pz - 281 0.338548 29 C pz 295 0.338548 30 C pz - 573 -0.338548 55 C pz 587 -0.338548 56 C pz - 267 0.300122 28 N pz 601 -0.300122 57 N pz - - Vector 235 Occ=0.000000D+00 E= 2.530505D-01 Symmetry=b3u - MO Center= 1.4D-12, 2.9D-15, 1.7D-14, r^2= 9.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 256 0.790240 26 H s 258 0.790240 27 H s - 608 -0.790240 58 H s 610 -0.790240 59 H s - 204 -0.588497 22 C s 218 -0.588497 23 C s - 644 0.588497 62 C s 658 0.588497 63 C s - 2 0.483335 1 H s 4 0.483335 2 H s - - Vector 236 Occ=0.000000D+00 E= 2.534566D-01 Symmetry=ag - MO Center= -2.6D-10, 5.5D-13, 2.5D-15, r^2= 9.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 256 0.776772 26 H s 258 0.776772 27 H s - 608 0.776772 58 H s 610 0.776772 59 H s - 204 -0.600902 22 C s 218 -0.600902 23 C s - 644 -0.600902 62 C s 658 -0.600902 63 C s - 2 0.487499 1 H s 4 0.487499 2 H s - - Vector 237 Occ=0.000000D+00 E= 2.595487D-01 Symmetry=au - MO Center= -1.3D-09, 1.2D-13, -3.2D-22, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 341 0.410360 35 C pz 355 -0.410360 36 C pz - 513 -0.410360 49 C pz 527 0.410360 50 C pz - 369 -0.264085 37 N pz 383 0.264085 38 N pz - 485 0.264085 47 N pz 499 -0.264085 48 N pz - 309 -0.255993 31 C pz 323 0.255993 32 C pz - - Vector 238 Occ=0.000000D+00 E= 2.596744D-01 Symmetry=b2u - MO Center= -2.7D-15, 4.6D-13, 1.5D-13, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 256 0.751382 26 H s 258 -0.751382 27 H s - 608 0.751382 58 H s 610 -0.751382 59 H s - 2 0.730569 1 H s 4 -0.730569 2 H s - 862 0.730569 83 H s 864 -0.730569 84 H s - 11 0.541340 3 C px 25 -0.541340 4 C px - - Vector 239 Occ=0.000000D+00 E= 2.599641D-01 Symmetry=b1g - MO Center= 1.5D-12, 3.8D-11, -9.2D-14, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.744774 1 H s 4 -0.744774 2 H s - 256 0.748214 26 H s 258 -0.748214 27 H s - 608 -0.748214 58 H s 610 0.748214 59 H s - 862 -0.744774 83 H s 864 0.744774 84 H s - 11 0.547796 3 C px 25 -0.547796 4 C px - - Vector 240 Occ=0.000000D+00 E= 2.658796D-01 Symmetry=b3u - MO Center= -2.8D-12, 2.6D-15, -1.8D-14, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.814153 12 H s 110 0.814153 13 H s - 756 -0.814153 72 H s 758 -0.814153 73 H s - 256 -0.565779 26 H s 258 -0.565779 27 H s - 608 0.565779 58 H s 610 0.565779 59 H s - 10 -0.533581 3 C s 24 -0.533581 4 C s - - Vector 241 Occ=0.000000D+00 E= 2.661536D-01 Symmetry=ag - MO Center= -4.1D-11, 2.2D-13, 1.7D-14, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.801071 12 H s 110 0.801071 13 H s - 756 0.801071 72 H s 758 0.801071 73 H s - 256 -0.622854 26 H s 258 -0.622854 27 H s - 608 -0.622854 58 H s 610 -0.622854 59 H s - 10 -0.515699 3 C s 24 -0.515699 4 C s - - Vector 242 Occ=0.000000D+00 E= 2.675267D-01 Symmetry=b3u - MO Center= 1.4D-11, -2.8D-17, -7.8D-14, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 0.884337 37 N s 380 0.884337 38 N s - 482 -0.884337 47 N s 496 -0.884337 48 N s - 232 -0.630049 24 C s 246 -0.630049 25 C s - 616 0.630049 60 C s 630 0.630049 61 C s - 339 -0.499454 35 C px 353 -0.499454 36 C px - - Vector 243 Occ=0.000000D+00 E= 2.720016D-01 Symmetry=b2u - MO Center= -4.6D-15, 2.8D-13, 1.0D-13, r^2= 1.3D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.813385 1 H s 4 -0.813385 2 H s - 862 0.813385 83 H s 864 -0.813385 84 H s - 12 0.534367 3 C py 26 0.534367 4 C py - 840 0.534367 81 C py 854 0.534367 82 C py - 108 0.529763 12 H s 110 -0.529763 13 H s - - Vector 244 Occ=0.000000D+00 E= 2.721420D-01 Symmetry=b1g - MO Center= 8.7D-13, -5.7D-12, 9.6D-13, r^2= 1.3D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.799834 1 H s 4 -0.799834 2 H s - 862 -0.799834 83 H s 864 0.799834 84 H s - 108 0.541314 12 H s 110 -0.541314 13 H s - 756 -0.541314 72 H s 758 0.541314 73 H s - 12 0.532895 3 C py 26 0.532895 4 C py - - Vector 245 Occ=0.000000D+00 E= 2.822750D-01 Symmetry=ag - MO Center= -3.6D-11, -1.9D-12, -6.2D-14, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 1.012252 37 N s 380 1.012252 38 N s - 482 1.012252 47 N s 496 1.012252 48 N s - 232 -0.772301 24 C s 246 -0.772301 25 C s - 616 -0.772301 60 C s 630 -0.772301 61 C s - 418 -0.758066 41 H s 448 -0.758066 44 H s - - Vector 246 Occ=0.000000D+00 E= 2.947567D-01 Symmetry=b1g - MO Center= -9.5D-14, 3.6D-12, 4.6D-13, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 232 0.819260 24 C s 246 -0.819260 25 C s - 616 -0.819260 60 C s 630 0.819260 61 C s - 116 0.752014 14 C s 130 -0.752014 15 C s - 732 -0.752014 70 C s 746 0.752014 71 C s - 394 0.746514 39 C s 408 -0.746514 40 C s - - Vector 247 Occ=0.000000D+00 E= 2.956803D-01 Symmetry=b2u - MO Center= 3.6D-15, 5.1D-13, -7.2D-14, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 0.839273 14 C s 130 -0.839273 15 C s - 732 0.839273 70 C s 746 -0.839273 71 C s - 232 0.772403 24 C s 246 -0.772403 25 C s - 616 0.772403 60 C s 630 -0.772403 61 C s - 306 -0.646097 31 C s 320 0.646097 32 C s - - Vector 248 Occ=0.000000D+00 E= 3.016357D-01 Symmetry=b3g - MO Center= -5.8D-13, 2.9D-14, -9.4D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 397 0.470420 39 C pz 411 -0.470420 40 C pz - 457 0.470420 45 C pz 471 -0.470420 46 C pz - 427 -0.464830 42 C pz 441 0.464830 43 C pz - 393 0.301108 39 C pz 407 -0.301108 40 C pz - 453 0.301108 45 C pz 467 -0.301108 46 C pz - - Vector 249 Occ=0.000000D+00 E= 3.040900D-01 Symmetry=b3u - MO Center= 1.3D-12, -8.6D-16, -3.1D-14, r^2= 9.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.092186 7 C s 56 1.092186 8 C s - 806 -1.092186 77 C s 820 -1.092186 78 C s - 116 -0.965808 14 C s 130 -0.965808 15 C s - 732 0.965808 70 C s 746 0.965808 71 C s - 145 -0.573136 16 C px 159 -0.573136 17 C px - - Vector 250 Occ=0.000000D+00 E= 3.048430D-01 Symmetry=ag - MO Center= -6.2D-11, 3.0D-13, -6.1D-14, r^2= 9.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.127739 7 C s 56 1.127739 8 C s - 806 1.127739 77 C s 820 1.127739 78 C s - 116 -1.031078 14 C s 130 -1.031078 15 C s - 732 -1.031078 70 C s 746 -1.031078 71 C s - 72 -0.571472 9 C py 86 0.571472 10 C py - - Vector 251 Occ=0.000000D+00 E= 3.078531D-01 Symmetry=b1g - MO Center= -6.2D-12, 5.4D-12, 5.6D-14, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 0.912345 14 C s 130 -0.912345 15 C s - 732 -0.912345 70 C s 746 0.912345 71 C s - 394 -0.801767 39 C s 408 0.801767 40 C s - 454 0.801767 45 C s 468 -0.801767 46 C s - 425 -0.626556 42 C px 439 0.626556 43 C px - - Vector 252 Occ=0.000000D+00 E= 3.106998D-01 Symmetry=b2u - MO Center= 1.9D-15, -1.8D-12, -5.8D-14, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 232 0.849703 24 C s 246 -0.849703 25 C s - 616 0.849703 60 C s 630 -0.849703 61 C s - 116 -0.751883 14 C s 130 0.751883 15 C s - 732 -0.751883 70 C s 746 0.751883 71 C s - 205 -0.658866 22 C px 219 0.658866 23 C px - - Vector 253 Occ=0.000000D+00 E= 3.123215D-01 Symmetry=b3u - MO Center= 5.6D-15, -8.8D-16, 1.5D-13, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 0.759515 31 C s 320 0.759515 32 C s - 542 -0.759515 53 C s 556 -0.759515 54 C s - 232 -0.645684 24 C s 246 -0.645684 25 C s - 616 0.645684 60 C s 630 0.645684 61 C s - 176 0.539059 20 N s 190 0.539059 21 N s - - Vector 254 Occ=0.000000D+00 E= 3.140721D-01 Symmetry=ag - MO Center= 5.2D-11, -4.5D-14, 1.1D-13, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 0.731165 31 C s 320 0.731165 32 C s - 542 0.731165 53 C s 556 0.731165 54 C s - 232 -0.556646 24 C s 246 -0.556646 25 C s - 616 -0.556646 60 C s 630 -0.556646 61 C s - 366 -0.501878 37 N s 380 -0.501878 38 N s - - Vector 255 Occ=0.000000D+00 E= 3.165421D-01 Symmetry=b1g - MO Center= 8.8D-13, 5.6D-11, 4.8D-13, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 0.850158 42 C px 439 -0.850158 43 C px - 232 -0.710850 24 C s 246 0.710850 25 C s - 616 0.710850 60 C s 630 -0.710850 61 C s - 394 0.707039 39 C s 408 -0.707039 40 C s - 454 -0.707039 45 C s 468 0.707039 46 C s - - Vector 256 Occ=0.000000D+00 E= 3.217882D-01 Symmetry=b2u - MO Center= 8.9D-16, -2.8D-12, -3.0D-14, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.590949 7 C s 56 -0.590949 8 C s - 806 0.590949 77 C s 820 -0.590949 78 C s - 71 0.561291 9 C px 85 -0.561291 10 C px - 278 -0.560043 29 C s 292 0.560043 30 C s - 570 -0.560043 55 C s 584 0.560043 56 C s - - Vector 257 Occ=0.000000D+00 E= 3.337253D-01 Symmetry=b1g - MO Center= 1.1D-14, 1.8D-11, -2.7D-13, r^2= 8.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.713292 22 C s 218 -0.713292 23 C s - 644 -0.713292 62 C s 658 0.713292 63 C s - 12 0.707997 3 C py 26 0.707997 4 C py - 840 -0.707997 81 C py 854 -0.707997 82 C py - 42 0.656760 7 C s 56 -0.656760 8 C s - - Vector 258 Occ=0.000000D+00 E= 3.341573D-01 Symmetry=b2u - MO Center= -2.2D-15, 2.7D-12, -5.1D-14, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.716721 22 C s 218 -0.716721 23 C s - 644 0.716721 62 C s 658 -0.716721 63 C s - 176 -0.626632 20 N s 190 0.626632 21 N s - 672 -0.626632 64 N s 686 0.626632 65 N s - 338 0.592860 35 C s 352 -0.592860 36 C s - - Vector 259 Occ=0.000000D+00 E= 3.343974D-01 Symmetry=ag - MO Center= -3.4D-11, 5.7D-13, 5.5D-14, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 0.798614 42 C s 438 0.798614 43 C s - 394 -0.580087 39 C s 408 -0.580087 40 C s - 454 -0.580087 45 C s 468 -0.580087 46 C s - 338 -0.547038 35 C s 352 -0.547038 36 C s - 510 -0.547038 49 C s 524 -0.547038 50 C s - - Vector 260 Occ=0.000000D+00 E= 3.391908D-01 Symmetry=b3u - MO Center= 5.5D-14, -2.7D-16, 4.2D-14, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 0.646148 9 C s 84 0.646148 10 C s - 778 -0.646148 75 C s 792 -0.646148 76 C s - 116 -0.633868 14 C s 130 -0.633868 15 C s - 732 0.633868 70 C s 746 0.633868 71 C s - 232 -0.535707 24 C s 246 -0.535707 25 C s - - Vector 261 Occ=0.000000D+00 E= 3.457592D-01 Symmetry=ag - MO Center= 1.6D-11, -1.1D-12, -4.9D-15, r^2= 9.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.872911 11 N s 764 0.872911 74 N s - 116 0.673007 14 C s 130 0.673007 15 C s - 732 0.673007 70 C s 746 0.673007 71 C s - 70 -0.579340 9 C s 84 -0.579340 10 C s - 778 -0.579340 75 C s 792 -0.579340 76 C s - - Vector 262 Occ=0.000000D+00 E= 3.475138D-01 Symmetry=b1g - MO Center= -4.9D-13, -2.0D-12, -1.1D-12, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 1.101326 42 C px 439 -1.101326 43 C px - 394 0.816484 39 C s 408 -0.816484 40 C s - 454 -0.816484 45 C s 468 0.816484 46 C s - 395 0.634405 39 C px 409 -0.634405 40 C px - 455 0.634405 45 C px 469 -0.634405 46 C px - - Vector 263 Occ=0.000000D+00 E= 3.493409D-01 Symmetry=b3u - MO Center= -9.3D-13, 1.4D-15, 6.3D-14, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 -0.863107 28 N s 598 0.863107 57 N s - 98 0.811177 11 N s 764 -0.811177 74 N s - 307 -0.531124 31 C px 321 -0.531124 32 C px - 543 -0.531124 53 C px 557 -0.531124 54 C px - 330 -0.491575 33 H s 332 -0.491575 34 H s - - Vector 264 Occ=0.000000D+00 E= 3.603520D-01 Symmetry=b2u - MO Center= -2.3D-15, -1.1D-12, 4.4D-13, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 1.016868 35 C s 352 -1.016868 36 C s - 510 1.016868 49 C s 524 -1.016868 50 C s - 232 -0.618380 24 C s 246 0.618380 25 C s - 616 -0.618380 60 C s 630 0.618380 61 C s - 396 -0.597038 39 C py 410 -0.597038 40 C py - - Vector 265 Occ=0.000000D+00 E= 3.644701D-01 Symmetry=b3u - MO Center= -1.9D-12, -3.6D-16, 1.4D-13, r^2= 9.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.014545 7 C s 56 1.014545 8 C s - 806 -1.014545 77 C s 820 -1.014545 78 C s - 232 -0.861471 24 C s 246 -0.861471 25 C s - 616 0.861471 60 C s 630 0.861471 61 C s - 116 -0.734896 14 C s 130 -0.734896 15 C s - - Vector 266 Occ=0.000000D+00 E= 3.659054D-01 Symmetry=ag - MO Center= -2.4D-11, -3.0D-13, -6.1D-14, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.014867 7 C s 56 1.014867 8 C s - 806 1.014867 77 C s 820 1.014867 78 C s - 232 -0.890101 24 C s 246 -0.890101 25 C s - 616 -0.890101 60 C s 630 -0.890101 61 C s - 116 -0.727946 14 C s 130 -0.727946 15 C s - - Vector 267 Occ=0.000000D+00 E= 3.686424D-01 Symmetry=b2u - MO Center= 7.9D-15, 3.2D-12, -8.7D-15, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 117 0.707204 14 C px 131 -0.707204 15 C px - 733 -0.707204 70 C px 747 0.707204 71 C px - 176 -0.652024 20 N s 190 0.652024 21 N s - 672 -0.652024 64 N s 686 0.652024 65 N s - 12 0.619939 3 C py 26 0.619939 4 C py - - Vector 268 Occ=0.000000D+00 E= 3.700840D-01 Symmetry=b1g - MO Center= -8.0D-13, 6.5D-11, -1.0D-13, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 168 0.708259 18 H s 170 -0.708259 19 H s - 696 -0.708259 66 H s 698 0.708259 67 H s - 425 0.628511 42 C px 439 -0.628511 43 C px - 279 -0.493015 29 C px 293 0.493015 30 C px - 571 -0.493015 55 C px 585 0.493015 56 C px - - Vector 269 Occ=0.000000D+00 E= 3.803092D-01 Symmetry=b1g - MO Center= -1.5D-12, 2.1D-11, 1.2D-12, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 232 1.032026 24 C s 246 -1.032026 25 C s - 616 -1.032026 60 C s 630 1.032026 61 C s - 204 -0.614369 22 C s 218 0.614369 23 C s - 308 0.615146 31 C py 322 0.615146 32 C py - 544 -0.615146 53 C py 558 -0.615146 54 C py - - Vector 270 Occ=0.000000D+00 E= 3.937990D-01 Symmetry=ag - MO Center= 2.8D-12, -9.4D-13, -9.6D-14, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 1.796946 28 N s 598 1.796946 57 N s - 308 -1.140320 31 C py 322 1.140320 32 C py - 544 -1.140320 53 C py 558 1.140320 54 C py - 98 -0.929419 11 N s 764 -0.929419 74 N s - 306 -0.873949 31 C s 320 -0.873949 32 C s - - Vector 271 Occ=0.000000D+00 E= 3.949836D-01 Symmetry=b3u - MO Center= -8.9D-12, 9.4D-16, -1.3D-14, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 1.053300 39 C s 408 1.053300 40 C s - 454 -1.053300 45 C s 468 -1.053300 46 C s - 425 0.913330 42 C px 439 0.913330 43 C px - 98 -0.891070 11 N s 764 0.891070 74 N s - 264 0.866671 28 N s 598 -0.866671 57 N s - - Vector 272 Occ=0.000000D+00 E= 3.962621D-01 Symmetry=b2u - MO Center= 1.3D-14, 1.6D-12, 2.0D-13, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 1.007225 14 C s 130 -1.007225 15 C s - 732 1.007225 70 C s 746 -1.007225 71 C s - 338 0.899825 35 C s 352 -0.899825 36 C s - 510 0.899825 49 C s 524 -0.899825 50 C s - 144 -0.806099 16 C s 158 0.806099 17 C s - - Vector 273 Occ=0.000000D+00 E= 4.032323D-01 Symmetry=b3u - MO Center= -5.9D-13, 1.5D-15, -2.2D-13, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 1.958847 28 N s 598 -1.958847 57 N s - 306 -1.019982 31 C s 320 -1.019982 32 C s - 542 1.019982 53 C s 556 1.019982 54 C s - 232 -0.985272 24 C s 246 -0.985272 25 C s - 308 -0.989465 31 C py 322 0.989465 32 C py - - Vector 274 Occ=0.000000D+00 E= 4.034937D-01 Symmetry=ag - MO Center= -1.7D-11, 4.6D-12, -4.7D-14, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 1.653962 28 N s 598 1.653962 57 N s - 98 1.078868 11 N s 764 1.078868 74 N s - 42 -1.025173 7 C s 56 -1.025173 8 C s - 806 -1.025173 77 C s 820 -1.025173 78 C s - 232 -1.004191 24 C s 246 -1.004191 25 C s - - Vector 275 Occ=0.000000D+00 E= 4.075888D-01 Symmetry=b1g - MO Center= 7.0D-12, 2.8D-12, -2.4D-13, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 -1.084939 16 C s 158 1.084939 17 C s - 704 1.084939 68 C s 718 -1.084939 69 C s - 116 1.058953 14 C s 130 -1.058953 15 C s - 732 -1.058953 70 C s 746 1.058953 71 C s - 338 0.974982 35 C s 352 -0.974982 36 C s - - Vector 276 Occ=0.000000D+00 E= 4.097148D-01 Symmetry=b3u - MO Center= -5.3D-12, -2.3D-15, 1.8D-13, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 1.339877 42 C px 439 1.339877 43 C px - 394 1.197097 39 C s 408 1.197097 40 C s - 454 -1.197097 45 C s 468 -1.197097 46 C s - 366 -0.963860 37 N s 380 -0.963860 38 N s - 482 0.963860 47 N s 496 0.963860 48 N s - - Vector 277 Occ=0.000000D+00 E= 4.177526D-01 Symmetry=ag - MO Center= -1.2D-11, -1.3D-12, -9.9D-15, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 426 1.006523 42 C py 440 -1.006523 43 C py - 424 0.802847 42 C s 438 0.802847 43 C s - 395 -0.755726 39 C px 409 -0.755726 40 C px - 455 0.755726 45 C px 469 0.755726 46 C px - 418 0.724543 41 H s 448 0.724543 44 H s - - Vector 278 Occ=0.000000D+00 E= 4.181071D-01 Symmetry=b2u - MO Center= 9.8D-15, 1.4D-12, -1.8D-13, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 1.228321 35 C px 353 -1.228321 36 C px - 366 -1.234339 37 N s 380 1.234339 38 N s - 482 -1.234339 47 N s 496 1.234339 48 N s - 511 -1.228321 49 C px 525 1.228321 50 C px - 204 -1.022027 22 C s 218 1.022027 23 C s - - Vector 279 Occ=0.000000D+00 E= 4.340963D-01 Symmetry=b3u - MO Center= -5.6D-12, -2.8D-15, -3.7D-14, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 1.413280 28 N s 598 -1.413280 57 N s - 308 -1.351887 31 C py 322 1.351887 32 C py - 544 1.351887 53 C py 558 -1.351887 54 C py - 233 -1.156074 24 C px 247 -1.156074 25 C px - 617 -1.156074 60 C px 631 -1.156074 61 C px - - Vector 280 Occ=0.000000D+00 E= 4.367738D-01 Symmetry=b1g - MO Center= -5.7D-14, 5.2D-11, 1.2D-12, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 1.952114 37 N s 380 -1.952114 38 N s - 482 -1.952114 47 N s 496 1.952114 48 N s - 339 -1.619636 35 C px 353 1.619636 36 C px - 511 -1.619636 49 C px 525 1.619636 50 C px - 278 -1.177806 29 C s 292 1.177806 30 C s - - Vector 281 Occ=0.000000D+00 E= 4.390209D-01 Symmetry=b2u - MO Center= -1.5D-14, -5.2D-12, 1.2D-13, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.318577 42 C s 438 -1.318577 43 C s - 278 1.169937 29 C s 292 -1.169937 30 C s - 570 1.169937 55 C s 584 -1.169937 56 C s - 366 -1.131238 37 N s 380 1.131238 38 N s - 482 -1.131238 47 N s 496 1.131238 48 N s - - Vector 282 Occ=0.000000D+00 E= 4.472628D-01 Symmetry=ag - MO Center= -1.5D-12, -5.2D-12, 3.7D-14, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 1.030602 24 C px 247 1.030602 25 C px - 617 -1.030602 60 C px 631 -1.030602 61 C px - 308 0.881479 31 C py 322 -0.881479 32 C py - 544 0.881479 53 C py 558 -0.881479 54 C py - 117 0.850770 14 C px 131 0.850770 15 C px - - Vector 283 Occ=0.000000D+00 E= 4.607695D-01 Symmetry=b2u - MO Center= -1.5D-14, 5.3D-13, 3.0D-13, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.783400 42 C s 438 -1.783400 43 C s - 339 1.378243 35 C px 353 -1.378243 36 C px - 511 -1.378243 49 C px 525 1.378243 50 C px - 366 -1.319900 37 N s 380 1.319900 38 N s - 482 -1.319900 47 N s 496 1.319900 48 N s - - Vector 284 Occ=0.000000D+00 E= 4.658339D-01 Symmetry=b3u - MO Center= -1.0D-08, -3.6D-09, 8.7D-13, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 1.697013 39 C s 408 1.697013 40 C s - 454 -1.697013 45 C s 468 -1.697013 46 C s - 425 1.361268 42 C px 439 1.361268 43 C px - 338 -0.785582 35 C s 352 -0.785582 36 C s - 510 0.785582 49 C s 524 0.785582 50 C s - - Vector 285 Occ=0.000000D+00 E= 4.692031D-01 Symmetry=b1g - MO Center= -3.4D-13, 2.4D-09, 1.2D-12, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 1.094902 35 C px 353 -1.094902 36 C px - 511 1.094902 49 C px 525 -1.094902 50 C px - 233 0.930663 24 C px 247 -0.930663 25 C px - 366 -0.926925 37 N s 380 0.926925 38 N s - 482 0.926925 47 N s 496 -0.926925 48 N s - - Vector 286 Occ=0.000000D+00 E= 4.759281D-01 Symmetry=ag - MO Center= 2.0D-08, -6.5D-13, 3.0D-14, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 1.070769 9 C s 84 1.070769 10 C s - 778 1.070769 75 C s 792 1.070769 76 C s - 424 0.936731 42 C s 438 0.936731 43 C s - 306 -0.899372 31 C s 320 -0.899372 32 C s - 542 -0.899372 53 C s 556 -0.899372 54 C s - - Vector 287 Occ=0.000000D+00 E= 4.816385D-01 Symmetry=b2u - MO Center= 3.6D-15, -2.1D-12, 6.9D-14, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 1.611325 37 N s 380 -1.611325 38 N s - 482 1.611325 47 N s 496 -1.611325 48 N s - 424 -1.405366 42 C s 438 1.405366 43 C s - 306 -1.342512 31 C s 320 1.342512 32 C s - 542 -1.342512 53 C s 556 1.342512 54 C s - - Vector 288 Occ=0.000000D+00 E= 4.824537D-01 Symmetry=b1g - MO Center= 4.0D-12, -1.6D-10, -1.6D-12, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 -1.143118 35 C s 352 1.143118 36 C s - 510 1.143118 49 C s 524 -1.143118 50 C s - 306 -1.073626 31 C s 320 1.073626 32 C s - 542 1.073626 53 C s 556 -1.073626 54 C s - 70 1.059920 9 C s 84 -1.059920 10 C s - - Vector 289 Occ=0.000000D+00 E= 4.841431D-01 Symmetry=b3u - MO Center= -2.7D-12, -1.6D-16, 8.5D-14, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 1.325907 9 C s 84 1.325907 10 C s - 778 -1.325907 75 C s 792 -1.325907 76 C s - 394 -1.118088 39 C s 408 -1.118088 40 C s - 454 1.118088 45 C s 468 1.118088 46 C s - 117 0.978041 14 C px 131 0.978041 15 C px - - Vector 290 Occ=0.000000D+00 E= 4.842145D-01 Symmetry=ag - MO Center= -1.4D-08, 1.2D-13, 1.4D-14, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.141037 42 C s 438 1.141037 43 C s - 116 0.879869 14 C s 130 0.879869 15 C s - 732 0.879869 70 C s 746 0.879869 71 C s - 70 -0.845371 9 C s 84 -0.845371 10 C s - 778 -0.845371 75 C s 792 -0.845371 76 C s - - Vector 291 Occ=0.000000D+00 E= 4.986492D-01 Symmetry=b1g - MO Center= 4.8D-12, 1.1D-10, 1.2D-13, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 1.074065 42 C px 439 -1.074065 43 C px - 395 1.050341 39 C px 409 -1.050341 40 C px - 455 1.050341 45 C px 469 -1.050341 46 C px - 306 -0.917278 31 C s 320 0.917278 32 C s - 542 0.917278 53 C s 556 -0.917278 54 C s - - Vector 292 Occ=0.000000D+00 E= 4.987041D-01 Symmetry=b3u - MO Center= -4.7D-12, 1.0D-14, -1.9D-13, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.656452 29 C s 292 1.656452 30 C s - 570 -1.656452 55 C s 584 -1.656452 56 C s - 308 1.292658 31 C py 322 -1.292658 32 C py - 544 -1.292658 53 C py 558 1.292658 54 C py - 98 -1.269765 11 N s 764 1.269765 74 N s - - Vector 293 Occ=0.000000D+00 E= 5.024645D-01 Symmetry=b2u - MO Center= -1.3D-14, 8.6D-14, 4.3D-15, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 1.141174 35 C s 352 -1.141174 36 C s - 510 1.141174 49 C s 524 -1.141174 50 C s - 10 0.856919 3 C s 24 -0.856919 4 C s - 838 0.856919 81 C s 852 -0.856919 82 C s - 233 -0.820634 24 C px 247 0.820634 25 C px - - Vector 294 Occ=0.000000D+00 E= 5.036645D-01 Symmetry=ag - MO Center= 2.4D-09, 8.0D-13, -1.2D-13, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.547695 29 C s 292 1.547695 30 C s - 570 1.547695 55 C s 584 1.547695 56 C s - 308 1.406649 31 C py 322 -1.406649 32 C py - 544 1.406649 53 C py 558 -1.406649 54 C py - 264 -1.169602 28 N s 598 -1.169602 57 N s - - Vector 295 Occ=0.000000D+00 E= 5.181418D-01 Symmetry=b2u - MO Center= -6.1D-15, -6.6D-13, 1.4D-14, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 1.091115 22 C px 219 -1.091115 23 C px - 645 -1.091115 62 C px 659 1.091115 63 C px - 145 1.072504 16 C px 159 -1.072504 17 C px - 705 -1.072504 68 C px 719 1.072504 69 C px - 234 0.816708 24 C py 248 0.816708 25 C py - - Vector 296 Occ=0.000000D+00 E= 5.185704D-01 Symmetry=b1g - MO Center= 1.4D-13, 9.1D-10, 6.4D-14, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 1.162999 22 C px 219 -1.162999 23 C px - 645 1.162999 62 C px 659 -1.162999 63 C px - 145 1.125051 16 C px 159 -1.125051 17 C px - 705 1.125051 68 C px 719 -1.125051 69 C px - 234 0.817089 24 C py 248 0.817089 25 C py - - Vector 297 Occ=0.000000D+00 E= 5.273196D-01 Symmetry=ag - MO Center= 1.3D-09, -2.6D-12, 5.4D-14, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 1.604060 24 C px 247 1.604060 25 C px - 617 -1.604060 60 C px 631 -1.604060 61 C px - 279 1.393015 29 C px 293 1.393015 30 C px - 571 -1.393015 55 C px 585 -1.393015 56 C px - 264 -1.324796 28 N s 598 -1.324796 57 N s - - Vector 298 Occ=0.000000D+00 E= 5.285171D-01 Symmetry=b2u - MO Center= 5.8D-15, -7.7D-13, -7.7D-14, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 117 -1.374883 14 C px 131 1.374883 15 C px - 733 1.374883 70 C px 747 -1.374883 71 C px - 72 1.314260 9 C py 86 1.314260 10 C py - 780 1.314260 75 C py 794 1.314260 76 C py - 44 1.193203 7 C py 58 1.193203 8 C py - - Vector 299 Occ=0.000000D+00 E= 5.293517D-01 Symmetry=b1g - MO Center= 1.1D-12, 6.9D-11, 1.9D-13, r^2= 9.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 117 -1.354036 14 C px 131 1.354036 15 C px - 733 -1.354036 70 C px 747 1.354036 71 C px - 72 1.331148 9 C py 86 1.331148 10 C py - 780 -1.331148 75 C py 794 -1.331148 76 C py - 44 1.253461 7 C py 58 1.253461 8 C py - - Vector 300 Occ=0.000000D+00 E= 5.299910D-01 Symmetry=b3u - MO Center= 2.3D-12, 4.6D-16, -4.8D-15, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 1.356236 11 N s 764 -1.356236 74 N s - 205 1.171956 22 C px 219 1.171956 23 C px - 645 1.171956 62 C px 659 1.171956 63 C px - 116 -1.058089 14 C s 130 -1.058089 15 C s - 732 1.058089 70 C s 746 1.058089 71 C s - - Vector 301 Occ=0.000000D+00 E= 5.303982D-01 Symmetry=ag - MO Center= -2.0D-10, 1.5D-12, -1.0D-13, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 1.238629 11 N s 764 1.238629 74 N s - 205 1.150901 22 C px 219 1.150901 23 C px - 645 -1.150901 62 C px 659 -1.150901 63 C px - 116 -1.105125 14 C s 130 -1.105125 15 C s - 732 -1.105125 70 C s 746 -1.105125 71 C s - - Vector 302 Occ=0.000000D+00 E= 5.381079D-01 Symmetry=b3u - MO Center= -9.4D-13, -1.0D-15, -1.3D-13, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 1.601139 24 C px 247 1.601139 25 C px - 617 1.601139 60 C px 631 1.601139 61 C px - 279 1.435346 29 C px 293 1.435346 30 C px - 571 1.435346 55 C px 585 1.435346 56 C px - 176 1.234642 20 N s 190 1.234642 21 N s - - Vector 303 Occ=0.000000D+00 E= 5.449639D-01 Symmetry=b1g - MO Center= -1.2D-12, 1.8D-10, -4.1D-13, r^2= 9.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.626004 3 C py 26 1.626004 4 C py - 840 -1.626004 81 C py 854 -1.626004 82 C py - 10 1.452624 3 C s 24 -1.452624 4 C s - 838 -1.452624 81 C s 852 1.452624 82 C s - 44 -1.173831 7 C py 58 -1.173831 8 C py - - Vector 304 Occ=0.000000D+00 E= 5.457069D-01 Symmetry=b2u - MO Center= -3.2D-15, -2.3D-12, -8.1D-15, r^2= 9.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.658170 3 C py 26 1.658170 4 C py - 840 1.658170 81 C py 854 1.658170 82 C py - 10 1.523044 3 C s 24 -1.523044 4 C s - 838 1.523044 81 C s 852 -1.523044 82 C s - 44 -1.187080 7 C py 58 -1.187080 8 C py - - Vector 305 Occ=0.000000D+00 E= 5.650820D-01 Symmetry=b1g - MO Center= 2.0D-12, -3.5D-11, -1.4D-12, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 340 1.747680 35 C py 354 1.747680 36 C py - 512 -1.747680 49 C py 526 -1.747680 50 C py - 308 -1.529263 31 C py 322 -1.529263 32 C py - 544 1.529263 53 C py 558 1.529263 54 C py - 425 -1.441454 42 C px 439 1.441454 43 C px - - Vector 306 Occ=0.000000D+00 E= 5.665287D-01 Symmetry=b1u - MO Center= 6.5D-09, -2.2D-10, 1.0D-11, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 393 0.364011 39 C pz 407 0.364011 40 C pz - 453 0.364011 45 C pz 467 0.364011 46 C pz - 423 0.284320 42 C pz 437 0.284320 43 C pz - 397 -0.274757 39 C pz 411 -0.274757 40 C pz - 457 -0.274757 45 C pz 471 -0.274757 46 C pz - - Vector 307 Occ=0.000000D+00 E= 5.707234D-01 Symmetry=b2u - MO Center= 7.8D-15, 1.8D-12, 2.9D-14, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 340 2.255243 35 C py 354 2.255243 36 C py - 512 2.255243 49 C py 526 2.255243 50 C py - 308 -1.346382 31 C py 322 -1.346382 32 C py - 544 -1.346382 53 C py 558 -1.346382 54 C py - 266 -1.204492 28 N py 600 -1.204492 57 N py - - Vector 308 Occ=0.000000D+00 E= 5.797161D-01 Symmetry=b2g - MO Center= -6.3D-09, 1.0D-14, 3.5D-13, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 337 0.289940 35 C pz 351 0.289940 36 C pz - 509 -0.289940 49 C pz 523 -0.289940 50 C pz - 341 -0.227830 35 C pz 355 -0.227830 36 C pz - 513 0.227830 49 C pz 527 0.227830 50 C pz - 277 0.222339 29 C pz 291 0.222339 30 C pz - - Vector 309 Occ=0.000000D+00 E= 5.809235D-01 Symmetry=b2u - MO Center= -1.8D-14, -5.1D-13, -1.3D-13, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.462497 29 C s 292 -1.462497 30 C s - 570 1.462497 55 C s 584 -1.462497 56 C s - 307 1.262258 31 C px 321 -1.262258 32 C px - 543 -1.262258 53 C px 557 1.262258 54 C px - 42 1.054633 7 C s 56 -1.054633 8 C s - - Vector 310 Occ=0.000000D+00 E= 5.812025D-01 Symmetry=b1g - MO Center= -4.4D-13, 9.7D-11, -1.3D-12, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.346317 29 C s 292 -1.346317 30 C s - 570 -1.346317 55 C s 584 1.346317 56 C s - 307 1.302762 31 C px 321 -1.302762 32 C px - 543 1.302762 53 C px 557 -1.302762 54 C px - 42 1.118079 7 C s 56 -1.118079 8 C s - - Vector 311 Occ=0.000000D+00 E= 5.871124D-01 Symmetry=b1u - MO Center= 1.0D-13, -1.1D-14, 4.0D-14, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.187998 9 C pz 83 0.187998 10 C pz - 777 0.187998 75 C pz 791 0.187998 76 C pz - 277 0.186165 29 C pz 291 0.186165 30 C pz - 569 0.186165 55 C pz 583 0.186165 56 C pz - 73 -0.162791 9 C pz 87 -0.162791 10 C pz - - Vector 312 Occ=0.000000D+00 E= 5.932061D-01 Symmetry=ag - MO Center= -1.6D-11, 1.7D-12, -9.6D-12, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.561177 29 C s 292 1.561177 30 C s - 570 1.561177 55 C s 584 1.561177 56 C s - 144 1.520775 16 C s 158 1.520775 17 C s - 704 1.520775 68 C s 718 1.520775 69 C s - 204 -1.368491 22 C s 218 -1.368491 23 C s - - Vector 313 Occ=0.000000D+00 E= 5.932628D-01 Symmetry=b2g - MO Center= -1.4D-10, 5.1D-13, -2.6D-13, r^2= 9.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.267655 9 C pz 83 0.267655 10 C pz - 777 -0.267655 75 C pz 791 -0.267655 76 C pz - 73 -0.236696 9 C pz 87 -0.236696 10 C pz - 781 0.236696 75 C pz 795 0.236696 76 C pz - 9 0.190647 3 C pz 23 0.190647 4 C pz - - Vector 314 Occ=0.000000D+00 E= 5.936848D-01 Symmetry=b3u - MO Center= -1.7D-12, 1.1D-15, 2.9D-13, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.567469 29 C s 292 1.567469 30 C s - 570 -1.567469 55 C s 584 -1.567469 56 C s - 144 1.550819 16 C s 158 1.550819 17 C s - 704 -1.550819 68 C s 718 -1.550819 69 C s - 204 -1.401840 22 C s 218 -1.401840 23 C s - - Vector 315 Occ=0.000000D+00 E= 5.942577D-01 Symmetry=b3g - MO Center= 6.0D-14, 7.4D-11, 4.5D-14, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.212902 29 C pz 291 -0.212902 30 C pz - 569 0.212902 55 C pz 583 -0.212902 56 C pz - 203 0.209297 22 C pz 217 -0.209297 23 C pz - 643 0.209297 62 C pz 657 -0.209297 63 C pz - 143 0.202998 16 C pz 157 -0.202998 17 C pz - - Vector 316 Occ=0.000000D+00 E= 5.943126D-01 Symmetry=au - MO Center= 2.9D-13, -1.7D-15, -1.1D-20, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.211830 29 C pz 291 -0.211830 30 C pz - 569 -0.211830 55 C pz 583 0.211830 56 C pz - 203 0.209444 22 C pz 217 -0.209444 23 C pz - 643 -0.209444 62 C pz 657 0.209444 63 C pz - 143 0.203803 16 C pz 157 -0.203803 17 C pz - - Vector 317 Occ=0.000000D+00 E= 5.977195D-01 Symmetry=b2u - MO Center= -2.7D-14, -1.4D-12, 7.8D-15, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 2.733842 42 C s 438 -2.733842 43 C s - 395 -2.080283 39 C px 409 2.080283 40 C px - 455 2.080283 45 C px 469 -2.080283 46 C px - 426 1.965480 42 C py 440 1.965480 43 C py - 394 -1.804811 39 C s 408 1.804811 40 C s - - Vector 318 Occ=0.000000D+00 E= 5.988958D-01 Symmetry=b1u - MO Center= 2.9D-14, 4.7D-13, -1.5D-15, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.226897 9 C pz 83 0.226897 10 C pz - 777 0.226897 75 C pz 791 0.226897 76 C pz - 73 -0.205635 9 C pz 87 -0.205635 10 C pz - 781 -0.205635 75 C pz 795 -0.205635 76 C pz - 305 -0.198924 31 C pz 319 -0.198924 32 C pz - - Vector 319 Occ=0.000000D+00 E= 6.022638D-01 Symmetry=ag - MO Center= 3.9D-10, -1.5D-13, 1.2D-12, r^2= 9.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.901214 7 C py 58 -0.901214 8 C py - 808 0.901214 77 C py 822 -0.901214 78 C py - 98 -0.789722 11 N s 764 -0.789722 74 N s - 70 0.604124 9 C s 84 0.604124 10 C s - 778 0.604124 75 C s 792 0.604124 76 C s - - Vector 320 Occ=0.000000D+00 E= 6.023576D-01 Symmetry=b3u - MO Center= -1.4D-13, -1.7D-16, -1.8D-13, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.981530 7 C py 58 -0.981530 8 C py - 808 -0.981530 77 C py 822 0.981530 78 C py - 98 -0.843680 11 N s 764 0.843680 74 N s - 70 0.703150 9 C s 84 0.703150 10 C s - 778 -0.703150 75 C s 792 -0.703150 76 C s - - Vector 321 Occ=0.000000D+00 E= 6.039166D-01 Symmetry=b1g - MO Center= 3.2D-13, 5.0D-12, -7.2D-14, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 117 1.811552 14 C px 131 -1.811552 15 C px - 733 1.811552 70 C px 747 -1.811552 71 C px - 10 -1.559991 3 C s 24 1.559991 4 C s - 838 1.559991 81 C s 852 -1.559991 82 C s - 233 -1.495179 24 C px 247 1.495179 25 C px - - Vector 322 Occ=0.000000D+00 E= 6.091525D-01 Symmetry=b2u - MO Center= -5.6D-15, -4.1D-12, 1.0D-13, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 2.591003 42 C s 438 -2.591003 43 C s - 395 -2.050547 39 C px 409 2.050547 40 C px - 455 2.050547 45 C px 469 -2.050547 46 C px - 426 1.915964 42 C py 440 1.915964 43 C py - 10 1.695169 3 C s 24 -1.695169 4 C s - - Vector 323 Occ=0.000000D+00 E= 6.118028D-01 Symmetry=ag - MO Center= -2.6D-12, 4.0D-13, 1.7D-13, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 0.916965 39 C s 408 0.916965 40 C s - 454 0.916965 45 C s 468 0.916965 46 C s - 308 -0.564045 31 C py 322 0.564045 32 C py - 544 -0.564045 53 C py 558 0.564045 54 C py - 278 -0.534790 29 C s 292 -0.534790 30 C s - - Vector 324 Occ=0.000000D+00 E= 6.147897D-01 Symmetry=b2g - MO Center= -2.6D-11, 1.9D-13, -5.6D-13, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.218840 3 C pz 23 0.218840 4 C pz - 837 -0.218840 81 C pz 851 -0.218840 82 C pz - 203 -0.207055 22 C pz 217 -0.207055 23 C pz - 643 0.207055 62 C pz 657 0.207055 63 C pz - 231 -0.192264 24 C pz 245 -0.192264 25 C pz - - Vector 325 Occ=0.000000D+00 E= 6.170663D-01 Symmetry=b3g - MO Center= 3.5D-13, 3.4D-11, 4.0D-17, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.282968 9 C pz 83 -0.282968 10 C pz - 277 -0.282650 29 C pz 291 0.282650 30 C pz - 569 -0.282650 55 C pz 583 0.282650 56 C pz - 777 0.282968 75 C pz 791 -0.282968 76 C pz - 281 0.277248 29 C pz 295 -0.277248 30 C pz - - Vector 326 Occ=0.000000D+00 E= 6.173634D-01 Symmetry=au - MO Center= 4.6D-14, 2.7D-14, 1.2D-21, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.284724 9 C pz 83 -0.284724 10 C pz - 277 -0.284934 29 C pz 291 0.284934 30 C pz - 569 0.284934 55 C pz 583 -0.284934 56 C pz - 777 -0.284724 75 C pz 791 0.284724 76 C pz - 281 0.279264 29 C pz 295 -0.279264 30 C pz - - Vector 327 Occ=0.000000D+00 E= 6.191546D-01 Symmetry=b1g - MO Center= -5.8D-12, 1.6D-10, -1.3D-13, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 1.269495 35 C px 353 -1.269495 36 C px - 511 1.269495 49 C px 525 -1.269495 50 C px - 116 1.137640 14 C s 130 -1.137640 15 C s - 732 -1.137640 70 C s 746 1.137640 71 C s - 10 1.130208 3 C s 24 -1.130208 4 C s - - Vector 328 Occ=0.000000D+00 E= 6.226340D-01 Symmetry=b1u - MO Center= 7.5D-09, -6.0D-10, -1.3D-11, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 203 -0.230843 22 C pz 217 -0.230843 23 C pz - 643 -0.230843 62 C pz 657 -0.230843 63 C pz - 9 0.229020 3 C pz 23 0.229020 4 C pz - 837 0.229020 81 C pz 851 0.229020 82 C pz - 207 0.194078 22 C pz 221 0.194078 23 C pz - - Vector 329 Occ=0.000000D+00 E= 6.284522D-01 Symmetry=ag - MO Center= -1.2D-10, -1.0D-12, 5.4D-12, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 1.047165 9 C s 84 1.047165 10 C s - 778 1.047165 75 C s 792 1.047165 76 C s - 117 0.888468 14 C px 131 0.888468 15 C px - 733 -0.888468 70 C px 747 -0.888468 71 C px - 176 -0.812175 20 N s 190 -0.812175 21 N s - - Vector 330 Occ=0.000000D+00 E= 6.287644D-01 Symmetry=b3u - MO Center= -1.4D-12, -5.9D-16, -7.8D-14, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 0.945005 9 C s 84 0.945005 10 C s - 778 -0.945005 75 C s 792 -0.945005 76 C s - 117 0.819342 14 C px 131 0.819342 15 C px - 733 0.819342 70 C px 747 0.819342 71 C px - 176 -0.746795 20 N s 190 -0.746795 21 N s - - Vector 331 Occ=0.000000D+00 E= 6.321754D-01 Symmetry=b2u - MO Center= 7.7D-15, -2.8D-12, -3.0D-14, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 2.458833 42 C s 438 -2.458833 43 C s - 426 1.960249 42 C py 440 1.960249 43 C py - 395 -1.931602 39 C px 409 1.931602 40 C px - 455 1.931602 45 C px 469 -1.931602 46 C px - 394 -1.818220 39 C s 408 1.818220 40 C s - - Vector 332 Occ=0.000000D+00 E= 6.382130D-01 Symmetry=b2g - MO Center= -7.5D-09, -7.1D-14, -2.3D-14, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 309 0.249112 31 C pz 323 0.249112 32 C pz - 545 -0.249112 53 C pz 559 -0.249112 54 C pz - 143 0.234995 16 C pz 157 0.234995 17 C pz - 703 -0.234995 68 C pz 717 -0.234995 69 C pz - 147 -0.224254 16 C pz 161 -0.224254 17 C pz - - Vector 333 Occ=0.000000D+00 E= 6.382618D-01 Symmetry=b3u - MO Center= -1.3D-12, 3.8D-16, -3.4D-14, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 421 0.446217 42 C px 435 0.446217 43 C px - 70 0.392434 9 C s 84 0.392434 10 C s - 778 -0.392434 75 C s 792 -0.392434 76 C s - 425 -0.357707 42 C px 439 -0.357707 43 C px - 338 -0.334261 35 C s 352 -0.334261 36 C s - - Vector 334 Occ=0.000000D+00 E= 6.383043D-01 Symmetry=b1g - MO Center= 2.4D-12, -3.2D-11, -7.2D-13, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 1.536341 39 C py 410 1.536341 40 C py - 456 -1.536341 45 C py 470 -1.536341 46 C py - 425 -1.281799 42 C px 439 1.281799 43 C px - 144 1.147517 16 C s 158 -1.147517 17 C s - 704 -1.147517 68 C s 718 1.147517 69 C s - - Vector 335 Occ=0.000000D+00 E= 6.498799D-01 Symmetry=ag - MO Center= 6.9D-08, -5.1D-09, -7.8D-12, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.469868 22 C s 218 0.469868 23 C s - 644 0.469868 62 C s 658 0.469868 63 C s - 205 -0.404251 22 C px 219 -0.404251 23 C px - 645 0.404251 62 C px 659 0.404251 63 C px - 144 -0.346574 16 C s 158 -0.346574 17 C s - - Vector 336 Occ=0.000000D+00 E= 6.503737D-01 Symmetry=b3g - MO Center= -2.7D-13, 4.0D-10, -8.0D-15, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 427 0.381107 42 C pz 441 -0.381107 43 C pz - 423 -0.332687 42 C pz 437 0.332687 43 C pz - 203 0.226234 22 C pz 217 -0.226234 23 C pz - 643 0.226234 62 C pz 657 -0.226234 63 C pz - 207 -0.209531 22 C pz 221 0.209531 23 C pz - - Vector 337 Occ=0.000000D+00 E= 6.516711D-01 Symmetry=b1g - MO Center= 2.2D-13, 2.1D-11, -4.1D-13, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 0.565785 42 C px 439 -0.565785 43 C px - 396 -0.534311 39 C py 410 -0.534311 40 C py - 456 0.534311 45 C py 470 0.534311 46 C py - 44 0.490732 7 C py 58 0.490732 8 C py - 808 -0.490732 77 C py 822 -0.490732 78 C py - - Vector 338 Occ=0.000000D+00 E= 6.529253D-01 Symmetry=b1u - MO Center= -5.5D-14, -3.2D-14, 1.7D-11, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 427 0.314578 42 C pz 441 0.314578 43 C pz - 423 -0.263481 42 C pz 437 -0.263481 43 C pz - 147 -0.229880 16 C pz 161 -0.229880 17 C pz - 707 -0.229880 68 C pz 721 -0.229880 69 C pz - 341 -0.224420 35 C pz 355 -0.224420 36 C pz - - Vector 339 Occ=0.000000D+00 E= 6.530836D-01 Symmetry=b2u - MO Center= 4.9D-15, 6.2D-09, -1.2D-14, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 0.581079 29 C s 292 -0.581079 30 C s - 570 0.581079 55 C s 584 -0.581079 56 C s - 424 -0.517661 42 C s 438 0.517661 43 C s - 144 0.485472 16 C s 158 -0.485472 17 C s - 704 0.485472 68 C s 718 -0.485472 69 C s - - Vector 340 Occ=0.000000D+00 E= 6.533839D-01 Symmetry=au - MO Center= 5.8D-14, 1.3D-14, 2.5D-21, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 203 0.255743 22 C pz 217 -0.255743 23 C pz - 643 -0.255743 62 C pz 657 0.255743 63 C pz - 207 -0.237529 22 C pz 221 0.237529 23 C pz - 647 0.237529 62 C pz 661 -0.237529 63 C pz - 73 0.218881 9 C pz 87 -0.218881 10 C pz - - Vector 341 Occ=0.000000D+00 E= 6.536222D-01 Symmetry=b3u - MO Center= -6.0D-08, 7.9D-16, 2.1D-15, r^2= 8.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.423536 22 C s 218 0.423536 23 C s - 644 -0.423536 62 C s 658 -0.423536 63 C s - 117 -0.327040 14 C px 131 -0.327040 15 C px - 733 -0.327040 70 C px 747 -0.327040 71 C px - 70 -0.324056 9 C s 84 -0.324056 10 C s - - Vector 342 Occ=0.000000D+00 E= 6.571775D-01 Symmetry=ag - MO Center= -3.7D-11, 2.6D-14, -2.5D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 0.437830 14 C s 130 0.437830 15 C s - 732 0.437830 70 C s 746 0.437830 71 C s - 70 -0.360529 9 C s 84 -0.360529 10 C s - 778 -0.360529 75 C s 792 -0.360529 76 C s - 117 -0.270310 14 C px 131 -0.270310 15 C px - - Vector 343 Occ=0.000000D+00 E= 6.583165D-01 Symmetry=b2u - MO Center= -5.5D-15, -1.4D-09, -2.1D-14, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 0.670120 39 C s 408 -0.670120 40 C s - 454 0.670120 45 C s 468 -0.670120 46 C s - 424 -0.634306 42 C s 438 0.634306 43 C s - 426 -0.592099 42 C py 440 -0.592099 43 C py - 395 0.462875 39 C px 409 -0.462875 40 C px - - Vector 344 Occ=0.000000D+00 E= 6.609764D-01 Symmetry=b3u - MO Center= -5.1D-09, -3.3D-16, 1.9D-14, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 0.374368 14 C s 130 0.374368 15 C s - 732 -0.374368 70 C s 746 -0.374368 71 C s - 206 0.291898 22 C py 220 -0.291898 23 C py - 646 -0.291898 62 C py 660 0.291898 63 C py - 425 -0.280298 42 C px 439 -0.280298 43 C px - - Vector 345 Occ=0.000000D+00 E= 6.610767D-01 Symmetry=b3u - MO Center= -4.0D-09, 8.6D-16, 2.7D-14, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 0.729509 16 C s 158 0.729509 17 C s - 704 -0.729509 68 C s 718 -0.729509 69 C s - 204 -0.514618 22 C s 218 -0.514618 23 C s - 644 0.514618 62 C s 658 0.514618 63 C s - 145 0.395207 16 C px 159 0.395207 17 C px - - Vector 346 Occ=0.000000D+00 E= 6.611786D-01 Symmetry=ag - MO Center= 1.0D-11, 1.4D-13, 9.7D-12, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 0.628637 16 C s 158 0.628637 17 C s - 704 0.628637 68 C s 718 0.628637 69 C s - 204 -0.452086 22 C s 218 -0.452086 23 C s - 644 -0.452086 62 C s 658 -0.452086 63 C s - 206 -0.424733 22 C py 220 0.424733 23 C py - - Vector 347 Occ=0.000000D+00 E= 6.613510D-01 Symmetry=b3g - MO Center= 4.1D-13, 3.1D-10, -1.4D-15, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 427 0.621435 42 C pz 441 -0.621435 43 C pz - 423 -0.542326 42 C pz 437 0.542326 43 C pz - 147 0.170489 16 C pz 161 -0.170489 17 C pz - 707 0.170489 68 C pz 721 -0.170489 69 C pz - 143 -0.167481 16 C pz 157 0.167481 17 C pz - - Vector 348 Occ=0.000000D+00 E= 6.614536D-01 Symmetry=b2g - MO Center= 9.6D-11, -1.9D-13, -7.3D-14, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 207 0.341682 22 C pz 221 0.341682 23 C pz - 647 -0.341682 62 C pz 661 -0.341682 63 C pz - 9 -0.277066 3 C pz 23 -0.277066 4 C pz - 203 -0.276649 22 C pz 217 -0.276649 23 C pz - 309 -0.276493 31 C pz 323 -0.276493 32 C pz - - Vector 349 Occ=0.000000D+00 E= 6.660143D-01 Symmetry=b1g - MO Center= -3.6D-13, 4.1D-12, -1.1D-12, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 1.024724 39 C py 410 1.024724 40 C py - 456 -1.024724 45 C py 470 -1.024724 46 C py - 425 -0.870436 42 C px 439 0.870436 43 C px - 204 -0.583672 22 C s 218 0.583672 23 C s - 644 0.583672 62 C s 658 -0.583672 63 C s - - Vector 350 Occ=0.000000D+00 E= 6.661958D-01 Symmetry=b1u - MO Center= -9.8D-14, 3.2D-14, -9.6D-12, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 427 -0.321675 42 C pz 441 -0.321675 43 C pz - 207 0.303028 22 C pz 221 0.303028 23 C pz - 647 0.303028 62 C pz 661 0.303028 63 C pz - 13 0.254806 3 C pz 27 0.254806 4 C pz - 841 0.254806 81 C pz 855 0.254806 82 C pz - - Vector 351 Occ=0.000000D+00 E= 6.734310D-01 Symmetry=b3u - MO Center= 1.3D-09, -1.9D-15, -1.4D-15, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 0.611999 39 C s 408 0.611999 40 C s - 454 -0.611999 45 C s 468 -0.611999 46 C s - 306 -0.487272 31 C s 320 -0.487272 32 C s - 542 0.487272 53 C s 556 0.487272 54 C s - 278 -0.448875 29 C s 292 -0.448875 30 C s - - Vector 352 Occ=0.000000D+00 E= 6.748152D-01 Symmetry=ag - MO Center= 3.4D-11, 2.1D-13, -6.5D-13, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 0.444552 31 C s 320 0.444552 32 C s - 542 0.444552 53 C s 556 0.444552 54 C s - 144 -0.381310 16 C s 158 -0.381310 17 C s - 704 -0.381310 68 C s 718 -0.381310 69 C s - 204 0.371022 22 C s 218 0.371022 23 C s - - Vector 353 Occ=0.000000D+00 E= 6.773739D-01 Symmetry=b2u - MO Center= 2.2D-08, -2.3D-10, -1.8D-11, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.008389 3 C s 24 -1.008389 4 C s - 838 1.008389 81 C s 852 -1.008389 82 C s - 70 -0.853087 9 C s 84 0.853087 10 C s - 778 -0.853087 75 C s 792 0.853087 76 C s - 204 -0.754252 22 C s 218 0.754252 23 C s - - Vector 354 Occ=0.000000D+00 E= 6.821596D-01 Symmetry=b2g - MO Center= -4.0D-11, -8.6D-13, 1.4D-13, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.430015 16 C pz 161 0.430015 17 C pz - 707 -0.430015 68 C pz 721 -0.430015 69 C pz - 45 -0.338933 7 C pz 59 -0.338933 8 C pz - 809 0.338933 77 C pz 823 0.338933 78 C pz - 143 -0.296782 16 C pz 157 -0.296782 17 C pz - - Vector 355 Occ=0.000000D+00 E= 6.865306D-01 Symmetry=b1g - MO Center= -1.1D-09, -3.0D-11, -1.3D-13, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 0.881563 9 C s 84 -0.881563 10 C s - 778 -0.881564 75 C s 792 0.881564 76 C s - 278 -0.872371 29 C s 292 0.872371 30 C s - 570 0.872371 55 C s 584 -0.872371 56 C s - 339 -0.736765 35 C px 353 0.736765 36 C px - - Vector 356 Occ=0.000000D+00 E= 6.867676D-01 Symmetry=b2u - MO Center= 1.3D-14, -3.4D-11, -2.1D-13, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 -0.985704 29 C s 292 0.985704 30 C s - 570 -0.985704 55 C s 584 0.985704 56 C s - 70 0.968133 9 C s 84 -0.968133 10 C s - 778 0.968133 75 C s 792 -0.968133 76 C s - 339 -0.722510 35 C px 353 0.722510 36 C px - - Vector 357 Occ=0.000000D+00 E= 6.887672D-01 Symmetry=b1u - MO Center= -7.5D-14, -3.3D-14, 1.5D-13, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 427 0.439325 42 C pz 441 0.439325 43 C pz - 147 0.397792 16 C pz 161 0.397792 17 C pz - 707 0.397792 68 C pz 721 0.397792 69 C pz - 309 0.368159 31 C pz 323 0.368159 32 C pz - 545 0.368159 53 C pz 559 0.368159 54 C pz - - Vector 358 Occ=0.000000D+00 E= 6.897152D-01 Symmetry=au - MO Center= 7.3D-15, 6.3D-14, -2.0D-19, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 235 0.415190 24 C pz 249 -0.415190 25 C pz - 619 -0.415190 60 C pz 633 0.415190 61 C pz - 341 -0.378559 35 C pz 355 0.378559 36 C pz - 513 0.378559 49 C pz 527 -0.378559 50 C pz - 119 0.359754 14 C pz 133 -0.359754 15 C pz - - Vector 359 Occ=0.000000D+00 E= 6.902912D-01 Symmetry=b1g - MO Center= -2.3D-08, -1.2D-10, -1.3D-14, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 1.482003 39 C py 410 1.482003 40 C py - 456 -1.482003 45 C py 470 -1.482003 46 C py - 425 -1.331093 42 C px 439 1.331093 43 C px - 10 -1.118630 3 C s 24 1.118630 4 C s - 838 1.118630 81 C s 852 -1.118630 82 C s - - Vector 360 Occ=0.000000D+00 E= 6.915494D-01 Symmetry=b3g - MO Center= -3.1D-13, -7.1D-12, 1.5D-11, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 235 0.404940 24 C pz 249 -0.404940 25 C pz - 619 0.404940 60 C pz 633 -0.404940 61 C pz - 119 0.395798 14 C pz 133 -0.395798 15 C pz - 735 0.395798 70 C pz 749 -0.395798 71 C pz - 341 -0.352781 35 C pz 355 0.352781 36 C pz - - Vector 361 Occ=0.000000D+00 E= 6.964824D-01 Symmetry=b3u - MO Center= -2.0D-10, 3.9D-16, 7.9D-14, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 0.728943 28 N s 598 -0.728943 57 N s - 308 -0.562338 31 C py 322 0.562338 32 C py - 544 0.562338 53 C py 558 -0.562338 54 C py - 306 -0.521476 31 C s 320 -0.521476 32 C s - 542 0.521476 53 C s 556 0.521476 54 C s - - Vector 362 Occ=0.000000D+00 E= 6.978275D-01 Symmetry=ag - MO Center= 1.7D-12, 3.6D-10, 6.5D-13, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.611251 22 C s 218 0.611251 23 C s - 644 0.611251 62 C s 658 0.611251 63 C s - 144 -0.547062 16 C s 158 -0.547062 17 C s - 264 -0.546426 28 N s 598 -0.546426 57 N s - 704 -0.547062 68 C s 718 -0.547062 69 C s - - Vector 363 Occ=0.000000D+00 E= 7.020179D-01 Symmetry=b3u - MO Center= 4.2D-08, -7.3D-09, 1.6D-11, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.924565 22 C s 218 0.924565 23 C s - 644 -0.924565 62 C s 658 -0.924565 63 C s - 144 -0.824756 16 C s 158 -0.824756 17 C s - 704 0.824756 68 C s 718 0.824756 69 C s - 146 -0.554629 16 C py 160 0.554629 17 C py - - Vector 364 Occ=0.000000D+00 E= 7.041472D-01 Symmetry=au - MO Center= -3.2D-13, -2.5D-14, -2.5D-20, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.388560 3 C pz 27 -0.388560 4 C pz - 841 -0.388560 81 C pz 855 0.388560 82 C pz - 207 0.355004 22 C pz 221 -0.355004 23 C pz - 647 -0.355004 62 C pz 661 0.355004 63 C pz - 147 -0.299855 16 C pz 161 0.299855 17 C pz - - Vector 365 Occ=0.000000D+00 E= 7.065777D-01 Symmetry=b3g - MO Center= 2.4D-10, -2.6D-10, -1.9D-10, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.366920 16 C pz 161 -0.366920 17 C pz - 707 0.366920 68 C pz 721 -0.366920 69 C pz - 207 -0.355559 22 C pz 221 0.355559 23 C pz - 647 -0.355559 62 C pz 661 0.355559 63 C pz - 13 -0.324047 3 C pz 27 0.324047 4 C pz - - Vector 366 Occ=0.000000D+00 E= 7.069157D-01 Symmetry=b2u - MO Center= 4.9D-15, 6.5D-12, 2.0D-10, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 -1.081002 22 C s 218 1.081002 23 C s - 644 -1.081002 62 C s 658 1.081002 63 C s - 144 1.007671 16 C s 158 -1.007671 17 C s - 704 1.007671 68 C s 718 -1.007671 69 C s - 205 0.521890 22 C px 219 -0.521890 23 C px - - Vector 367 Occ=0.000000D+00 E= 7.090091D-01 Symmetry=ag - MO Center= -3.8D-08, -2.3D-12, -6.5D-13, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 -0.632411 22 C s 218 -0.632411 23 C s - 644 -0.632411 62 C s 658 -0.632411 63 C s - 144 0.626070 16 C s 158 0.626070 17 C s - 704 0.626070 68 C s 718 0.626070 69 C s - 116 -0.487717 14 C s 130 -0.487717 15 C s - - Vector 368 Occ=0.000000D+00 E= 7.097916D-01 Symmetry=b1g - MO Center= 6.9D-10, 6.8D-09, -7.9D-13, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 -1.183267 22 C s 218 1.183267 23 C s - 644 1.183267 62 C s 658 -1.183267 63 C s - 144 1.139294 16 C s 158 -1.139294 17 C s - 704 -1.139294 68 C s 718 1.139294 69 C s - 396 -0.821492 39 C py 410 -0.821492 40 C py - - Vector 369 Occ=0.000000D+00 E= 7.148794D-01 Symmetry=b2u - MO Center= -2.7D-15, -3.0D-11, -3.6D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.490248 3 C s 24 -1.490248 4 C s - 838 1.490248 81 C s 852 -1.490248 82 C s - 11 0.840036 3 C px 25 -0.840036 4 C px - 839 -0.840036 81 C px 853 0.840036 82 C px - 12 0.618194 3 C py 26 0.618194 4 C py - - Vector 370 Occ=0.000000D+00 E= 7.153507D-01 Symmetry=b1g - MO Center= -9.9D-11, 3.4D-10, 3.1D-12, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.190032 3 C s 24 -1.190032 4 C s - 838 -1.190032 81 C s 852 1.190032 82 C s - 11 0.693240 3 C px 25 -0.693240 4 C px - 839 0.693240 81 C px 853 -0.693240 82 C px - 396 0.598415 39 C py 410 0.598415 40 C py - - Vector 371 Occ=0.000000D+00 E= 7.166135D-01 Symmetry=b3u - MO Center= -1.5D-10, -4.7D-16, -1.3D-14, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.554143 11 N s 764 -0.554143 74 N s - 264 -0.508501 28 N s 598 0.508501 57 N s - 44 -0.456215 7 C py 58 0.456215 8 C py - 808 0.456215 77 C py 822 -0.456215 78 C py - 278 -0.357561 29 C s 292 -0.357561 30 C s - - Vector 372 Occ=0.000000D+00 E= 7.190580D-01 Symmetry=ag - MO Center= -1.9D-10, 6.4D-11, -1.4D-12, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.452860 11 N s 764 0.452860 74 N s - 424 -0.437400 42 C s 438 -0.437400 43 C s - 44 -0.410071 7 C py 58 0.410071 8 C py - 808 -0.410071 77 C py 822 0.410071 78 C py - 278 -0.314864 29 C s 292 -0.314864 30 C s - - Vector 373 Occ=0.000000D+00 E= 7.222165D-01 Symmetry=b2g - MO Center= -1.3D-12, 4.9D-14, 1.5D-12, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 207 0.427474 22 C pz 221 0.427474 23 C pz - 647 -0.427474 62 C pz 661 -0.427474 63 C pz - 45 0.420750 7 C pz 59 0.420750 8 C pz - 809 -0.420750 77 C pz 823 -0.420750 78 C pz - 235 -0.389221 24 C pz 249 -0.389221 25 C pz - - Vector 374 Occ=0.000000D+00 E= 7.257060D-01 Symmetry=b1u - MO Center= 1.4D-14, 6.2D-11, 7.3D-14, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 427 -0.489592 42 C pz 441 -0.489592 43 C pz - 235 0.449897 24 C pz 249 0.449897 25 C pz - 619 0.449897 60 C pz 633 0.449897 61 C pz - 207 -0.360522 22 C pz 221 -0.360522 23 C pz - 647 -0.360522 62 C pz 661 -0.360522 63 C pz - - Vector 375 Occ=0.000000D+00 E= 7.268557D-01 Symmetry=ag - MO Center= -2.2D-09, 1.0D-10, -1.4D-13, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -0.578576 11 N s 764 -0.578576 74 N s - 44 0.527441 7 C py 58 -0.527441 8 C py - 808 0.527441 77 C py 822 -0.527441 78 C py - 233 -0.410622 24 C px 247 -0.410622 25 C px - 617 0.410622 60 C px 631 0.410622 61 C px - - Vector 376 Occ=0.000000D+00 E= 7.282055D-01 Symmetry=b1g - MO Center= 8.1D-10, 2.4D-11, 3.5D-13, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.009095 3 C s 24 -1.009095 4 C s - 838 -1.009095 81 C s 852 1.009095 82 C s - 12 0.547547 3 C py 26 0.547547 4 C py - 840 -0.547547 81 C py 854 -0.547547 82 C py - 425 -0.511099 42 C px 439 0.511099 43 C px - - Vector 377 Occ=0.000000D+00 E= 7.287449D-01 Symmetry=b3u - MO Center= -7.2D-11, -2.1D-15, 3.7D-14, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.577105 11 N s 764 -0.577105 74 N s - 233 0.570699 24 C px 247 0.570699 25 C px - 617 0.570699 60 C px 631 0.570699 61 C px - 44 -0.522289 7 C py 58 0.522289 8 C py - 808 0.522289 77 C py 822 -0.522289 78 C py - - Vector 378 Occ=0.000000D+00 E= 7.325507D-01 Symmetry=au - MO Center= -1.0D-10, -3.1D-15, -3.9D-21, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.460733 16 C pz 161 -0.460733 17 C pz - 707 -0.460733 68 C pz 721 0.460733 69 C pz - 207 -0.444842 22 C pz 221 0.444842 23 C pz - 647 0.444842 62 C pz 661 -0.444842 63 C pz - 13 0.392146 3 C pz 27 -0.392146 4 C pz - - Vector 379 Occ=0.000000D+00 E= 7.344860D-01 Symmetry=b2u - MO Center= 7.2D-15, 3.3D-11, -2.7D-12, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.898344 3 C s 24 -0.898344 4 C s - 838 0.898344 81 C s 852 -0.898344 82 C s - 12 0.568700 3 C py 26 0.568700 4 C py - 840 0.568700 81 C py 854 0.568700 82 C py - 339 0.441742 35 C px 353 -0.441742 36 C px - - Vector 380 Occ=0.000000D+00 E= 7.350791D-01 Symmetry=b2g - MO Center= -2.4D-13, -4.1D-13, -1.6D-11, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 281 0.545095 29 C pz 295 0.545095 30 C pz - 573 -0.545095 55 C pz 587 -0.545095 56 C pz - 73 0.511847 9 C pz 87 0.511847 10 C pz - 781 -0.511847 75 C pz 795 -0.511847 76 C pz - 235 -0.333305 24 C pz 249 -0.333305 25 C pz - - Vector 381 Occ=0.000000D+00 E= 7.355947D-01 Symmetry=b1u - MO Center= 2.9D-15, 1.4D-12, 4.7D-13, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 281 0.525020 29 C pz 295 0.525020 30 C pz - 573 0.525020 55 C pz 587 0.525020 56 C pz - 73 0.515705 9 C pz 87 0.515705 10 C pz - 781 0.515705 75 C pz 795 0.515705 76 C pz - 45 -0.366044 7 C pz 59 -0.366044 8 C pz - - Vector 382 Occ=0.000000D+00 E= 7.358086D-01 Symmetry=b3g - MO Center= -6.6D-14, -1.8D-14, 2.2D-12, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.468068 3 C pz 27 -0.468068 4 C pz - 841 0.468068 81 C pz 855 -0.468068 82 C pz - 207 -0.448980 22 C pz 221 0.448980 23 C pz - 647 -0.448980 62 C pz 661 0.448980 63 C pz - 341 -0.446521 35 C pz 355 0.446521 36 C pz - - Vector 383 Occ=0.000000D+00 E= 7.370772D-01 Symmetry=ag - MO Center= -1.2D-09, -1.6D-10, -4.9D-13, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 0.832788 28 N s 598 0.832788 57 N s - 306 -0.725933 31 C s 320 -0.725933 32 C s - 542 -0.725933 53 C s 556 -0.725933 54 C s - 308 -0.377965 31 C py 322 0.377965 32 C py - 544 -0.377965 53 C py 558 0.377965 54 C py - - Vector 384 Occ=0.000000D+00 E= 7.408805D-01 Symmetry=b1g - MO Center= 3.1D-10, 1.9D-10, -3.4D-13, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 -0.499383 42 C px 439 0.499383 43 C px - 232 0.463926 24 C s 246 -0.463926 25 C s - 616 -0.463926 60 C s 630 0.463926 61 C s - 279 0.431278 29 C px 293 -0.431278 30 C px - 571 0.431278 55 C px 585 -0.431278 56 C px - - Vector 385 Occ=0.000000D+00 E= 7.620245D-01 Symmetry=au - MO Center= -2.0D-10, -4.1D-14, -1.1D-20, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 397 0.657970 39 C pz 411 -0.657970 40 C pz - 457 -0.657970 45 C pz 471 0.657970 46 C pz - 235 0.375692 24 C pz 249 -0.375692 25 C pz - 393 -0.377484 39 C pz 407 0.377484 40 C pz - 453 0.377484 45 C pz 467 -0.377484 46 C pz - - Vector 386 Occ=0.000000D+00 E= 7.645125D-01 Symmetry=b2u - MO Center= -5.7D-15, 8.8D-11, -7.6D-14, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 426 -1.248579 42 C py 440 -1.248579 43 C py - 424 -1.157900 42 C s 438 1.157900 43 C s - 395 1.141926 39 C px 409 -1.141926 40 C px - 455 -1.141926 45 C px 469 1.141926 46 C px - 394 0.847367 39 C s 408 -0.847367 40 C s - - Vector 387 Occ=0.000000D+00 E= 7.681231D-01 Symmetry=b1g - MO Center= 1.6D-10, -1.8D-10, -1.1D-13, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 3.441412 39 C py 410 3.441412 40 C py - 456 -3.441412 45 C py 470 -3.441412 46 C py - 425 -2.818643 42 C px 439 2.818643 43 C px - 366 2.308168 37 N s 380 -2.308168 38 N s - 482 -2.308168 47 N s 496 2.308168 48 N s - - Vector 388 Occ=0.000000D+00 E= 7.691450D-01 Symmetry=b3u - MO Center= -9.9D-13, -1.0D-15, -8.2D-14, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 0.681184 28 N s 598 -0.681184 57 N s - 307 0.632865 31 C px 321 0.632865 32 C px - 543 0.632865 53 C px 557 0.632865 54 C px - 306 -0.543284 31 C s 320 -0.543284 32 C s - 542 0.543284 53 C s 556 0.543284 54 C s - - Vector 389 Occ=0.000000D+00 E= 7.731428D-01 Symmetry=b2g - MO Center= 1.7D-12, 1.7D-13, 8.8D-14, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.506601 16 C pz 161 0.506601 17 C pz - 707 -0.506601 68 C pz 721 -0.506601 69 C pz - 119 -0.371746 14 C pz 133 -0.371746 15 C pz - 735 0.371746 70 C pz 749 0.371746 71 C pz - 45 0.361800 7 C pz 59 0.361800 8 C pz - - Vector 390 Occ=0.000000D+00 E= 7.733337D-01 Symmetry=b2u - MO Center= 5.6D-16, 1.9D-12, -5.9D-13, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 1.514873 37 N s 380 -1.514873 38 N s - 482 1.514873 47 N s 496 -1.514873 48 N s - 339 -1.322449 35 C px 353 1.322449 36 C px - 511 1.322449 49 C px 525 -1.322449 50 C px - 395 1.312684 39 C px 409 -1.312684 40 C px - - Vector 391 Occ=0.000000D+00 E= 7.733361D-01 Symmetry=b1u - MO Center= 1.7D-14, 6.1D-12, 2.9D-14, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 427 0.497707 42 C pz 441 0.497707 43 C pz - 119 0.466678 14 C pz 133 0.466678 15 C pz - 735 0.466678 70 C pz 749 0.466678 71 C pz - 147 -0.399517 16 C pz 161 -0.399517 17 C pz - 707 -0.399517 68 C pz 721 -0.399517 69 C pz - - Vector 392 Occ=0.000000D+00 E= 7.751879D-01 Symmetry=ag - MO Center= -3.3D-12, 1.1D-11, -4.2D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -0.939348 11 N s 764 -0.939348 74 N s - 42 0.896831 7 C s 56 0.896831 8 C s - 806 0.896831 77 C s 820 0.896831 78 C s - 72 -0.645150 9 C py 86 0.645150 10 C py - 780 -0.645150 75 C py 794 0.645150 76 C py - - Vector 393 Occ=0.000000D+00 E= 7.752567D-01 Symmetry=b3u - MO Center= -7.3D-12, -3.4D-16, -8.2D-15, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -0.965795 11 N s 764 0.965795 74 N s - 42 0.912475 7 C s 56 0.912475 8 C s - 806 -0.912475 77 C s 820 -0.912475 78 C s - 72 -0.658540 9 C py 86 0.658540 10 C py - 780 0.658540 75 C py 794 -0.658540 76 C py - - Vector 394 Occ=0.000000D+00 E= 7.759614D-01 Symmetry=ag - MO Center= 1.2D-10, 2.5D-12, -1.5D-13, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 307 0.592203 31 C px 321 0.592203 32 C px - 543 -0.592203 53 C px 557 -0.592203 54 C px - 264 0.510399 28 N s 598 0.510399 57 N s - 338 -0.500342 35 C s 352 -0.500342 36 C s - 510 -0.500342 49 C s 524 -0.500342 50 C s - - Vector 395 Occ=0.000000D+00 E= 7.871901D-01 Symmetry=b1u - MO Center= 1.4D-14, 1.7D-10, -8.9D-14, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.432556 9 C pz 87 0.432556 10 C pz - 781 0.432556 75 C pz 795 0.432556 76 C pz - 207 0.428203 22 C pz 221 0.428203 23 C pz - 647 0.428203 62 C pz 661 0.428203 63 C pz - 147 -0.374249 16 C pz 161 -0.374249 17 C pz - - Vector 396 Occ=0.000000D+00 E= 7.956255D-01 Symmetry=b2g - MO Center= -4.3D-13, 1.8D-13, -9.5D-13, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.448239 9 C pz 87 0.448239 10 C pz - 781 -0.448239 75 C pz 795 -0.448239 76 C pz - 119 -0.389655 14 C pz 133 -0.389655 15 C pz - 735 0.389655 70 C pz 749 0.389655 71 C pz - 281 -0.333258 29 C pz 295 -0.333258 30 C pz - - Vector 397 Occ=0.000000D+00 E= 7.966868D-01 Symmetry=b3g - MO Center= 1.7D-13, 8.2D-13, 8.6D-13, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.431608 3 C pz 27 -0.431608 4 C pz - 841 0.431608 81 C pz 855 -0.431608 82 C pz - 281 -0.401882 29 C pz 295 0.401882 30 C pz - 573 -0.401882 55 C pz 587 0.401882 56 C pz - 341 0.394868 35 C pz 355 -0.394868 36 C pz - - Vector 398 Occ=0.000000D+00 E= 8.092780D-01 Symmetry=au - MO Center= 6.7D-11, -6.7D-16, -2.6D-21, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.417843 9 C pz 87 -0.417843 10 C pz - 781 -0.417843 75 C pz 795 0.417843 76 C pz - 397 0.365579 39 C pz 411 -0.365579 40 C pz - 457 -0.365579 45 C pz 471 0.365579 46 C pz - 281 0.343017 29 C pz 295 -0.343017 30 C pz - - Vector 399 Occ=0.000000D+00 E= 8.253822D-01 Symmetry=b3g - MO Center= -1.2D-13, 1.1D-13, -1.9D-13, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 309 0.550724 31 C pz 323 -0.550724 32 C pz - 545 0.550724 53 C pz 559 -0.550724 54 C pz - 45 0.544506 7 C pz 59 -0.544506 8 C pz - 809 0.544506 77 C pz 823 -0.544506 78 C pz - 341 -0.342260 35 C pz 355 0.342260 36 C pz - - Vector 400 Occ=0.000000D+00 E= 8.277183D-01 Symmetry=b2g - MO Center= 3.7D-13, -3.4D-13, -2.8D-13, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 235 0.756222 24 C pz 249 0.756222 25 C pz - 619 -0.756222 60 C pz 633 -0.756222 61 C pz - 101 -0.412050 11 N pz 767 0.412050 74 N pz - 179 -0.365999 20 N pz 193 -0.365999 21 N pz - 675 0.365999 64 N pz 689 0.365999 65 N pz - - Vector 401 Occ=0.000000D+00 E= 8.300053D-01 Symmetry=b1u - MO Center= -1.8D-14, 6.2D-12, -6.2D-13, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 235 0.764631 24 C pz 249 0.764631 25 C pz - 619 0.764631 60 C pz 633 0.764631 61 C pz - 101 -0.460052 11 N pz 767 -0.460052 74 N pz - 179 -0.444688 20 N pz 193 -0.444688 21 N pz - 675 -0.444688 64 N pz 689 -0.444688 65 N pz - - Vector 402 Occ=0.000000D+00 E= 8.304631D-01 Symmetry=au - MO Center= 1.2D-12, -2.2D-15, 2.8D-22, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.526236 7 C pz 59 0.526236 8 C pz - 809 0.526236 77 C pz 823 -0.526236 78 C pz - 119 0.510578 14 C pz 133 -0.510578 15 C pz - 735 -0.510578 70 C pz 749 0.510578 71 C pz - 13 0.481040 3 C pz 27 -0.481040 4 C pz - - Vector 403 Occ=0.000000D+00 E= 8.397989D-01 Symmetry=b1u - MO Center= -9.7D-15, 7.3D-12, 1.3D-12, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.683731 14 C pz 133 0.683731 15 C pz - 735 0.683731 70 C pz 749 0.683731 71 C pz - 179 -0.391417 20 N pz 193 -0.391417 21 N pz - 675 -0.391417 64 N pz 689 -0.391417 65 N pz - 267 -0.350477 28 N pz 601 -0.350477 57 N pz - - Vector 404 Occ=0.000000D+00 E= 8.503379D-01 Symmetry=b2g - MO Center= -7.8D-14, 7.2D-14, -7.4D-13, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.640174 14 C pz 133 0.640174 15 C pz - 735 -0.640174 70 C pz 749 -0.640174 71 C pz - 309 0.526092 31 C pz 323 0.526092 32 C pz - 545 -0.526092 53 C pz 559 -0.526092 54 C pz - 179 -0.486361 20 N pz 193 -0.486361 21 N pz - - Vector 405 Occ=0.000000D+00 E= 8.602783D-01 Symmetry=b2u - MO Center= 9.0D-15, -7.6D-13, -3.2D-14, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 2.050534 35 C px 353 -2.050534 36 C px - 511 -2.050534 49 C px 525 2.050534 50 C px - 307 1.564680 31 C px 321 -1.564680 32 C px - 543 -1.564680 53 C px 557 1.564680 54 C px - 426 -1.418702 42 C py 440 -1.418702 43 C py - - Vector 406 Occ=0.000000D+00 E= 8.619283D-01 Symmetry=b3g - MO Center= 1.5D-13, 1.3D-12, 5.6D-15, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.564536 14 C pz 133 -0.564536 15 C pz - 735 0.564536 70 C pz 749 -0.564536 71 C pz - 397 -0.556480 39 C pz 411 0.556480 40 C pz - 427 0.558501 42 C pz 441 -0.558501 43 C pz - 457 -0.556480 45 C pz 471 0.556480 46 C pz - - Vector 407 Occ=0.000000D+00 E= 8.633637D-01 Symmetry=b1g - MO Center= -1.6D-11, -9.8D-12, -1.0D-13, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 2.153698 39 C py 410 2.153698 40 C py - 456 -2.153698 45 C py 470 -2.153698 46 C py - 425 -1.479940 42 C px 439 1.479940 43 C px - 280 0.927302 29 C py 294 0.927302 30 C py - 572 -0.927302 55 C py 586 -0.927302 56 C py - - Vector 408 Occ=0.000000D+00 E= 8.692104D-01 Symmetry=au - MO Center= -1.7D-12, -3.7D-15, 1.4D-21, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.566423 7 C pz 59 -0.566423 8 C pz - 809 -0.566423 77 C pz 823 0.566423 78 C pz - 73 -0.551027 9 C pz 87 0.551027 10 C pz - 781 0.551027 75 C pz 795 -0.551027 76 C pz - 309 -0.548031 31 C pz 323 0.548031 32 C pz - - Vector 409 Occ=0.000000D+00 E= 8.695215D-01 Symmetry=b3g - MO Center= -2.7D-13, 5.8D-14, -6.1D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.611522 7 C pz 59 -0.611522 8 C pz - 809 0.611522 77 C pz 823 -0.611522 78 C pz - 309 -0.594600 31 C pz 323 0.594600 32 C pz - 545 -0.594600 53 C pz 559 0.594600 54 C pz - 73 -0.487690 9 C pz 87 0.487690 10 C pz - - Vector 410 Occ=0.000000D+00 E= 8.698926D-01 Symmetry=b3u - MO Center= -4.7D-12, -1.8D-15, -1.8D-14, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 232 -0.974923 24 C s 246 -0.974923 25 C s - 616 0.974923 60 C s 630 0.974923 61 C s - 116 0.895844 14 C s 130 0.895844 15 C s - 732 -0.895844 70 C s 746 -0.895844 71 C s - 234 -0.826859 24 C py 248 0.826859 25 C py - - Vector 411 Occ=0.000000D+00 E= 8.703056D-01 Symmetry=ag - MO Center= 6.0D-12, -1.8D-12, 3.5D-14, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 232 -0.985368 24 C s 246 -0.985368 25 C s - 616 -0.985368 60 C s 630 -0.985368 61 C s - 116 0.910220 14 C s 130 0.910220 15 C s - 732 0.910220 70 C s 746 0.910220 71 C s - 234 -0.838356 24 C py 248 0.838356 25 C py - - Vector 412 Occ=0.000000D+00 E= 8.753885D-01 Symmetry=b3u - MO Center= 2.7D-11, -1.1D-15, 1.3D-14, r^2= 9.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 117 -1.071063 14 C px 131 -1.071063 15 C px - 733 -1.071063 70 C px 747 -1.071063 71 C px - 98 -1.045374 11 N s 764 1.045374 74 N s - 44 0.989597 7 C py 58 -0.989597 8 C py - 808 -0.989597 77 C py 822 0.989597 78 C py - - Vector 413 Occ=0.000000D+00 E= 8.754825D-01 Symmetry=ag - MO Center= 4.0D-11, 6.3D-11, 4.7D-14, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 117 -1.077479 14 C px 131 -1.077479 15 C px - 733 1.077479 70 C px 747 1.077479 71 C px - 98 -1.025964 11 N s 764 -1.025964 74 N s - 44 0.985716 7 C py 58 -0.985716 8 C py - 808 0.985716 77 C py 822 -0.985716 78 C py - - Vector 414 Occ=0.000000D+00 E= 8.857191D-01 Symmetry=b1g - MO Center= 6.7D-12, 9.2D-11, 1.8D-13, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 2.003239 35 C px 353 -2.003239 36 C px - 511 2.003239 49 C px 525 -2.003239 50 C px - 279 -1.697950 29 C px 293 1.697950 30 C px - 571 -1.697950 55 C px 585 1.697950 56 C px - 307 1.504930 31 C px 321 -1.504930 32 C px - - Vector 415 Occ=0.000000D+00 E= 8.863015D-01 Symmetry=au - MO Center= -2.3D-12, -1.2D-14, -6.8D-23, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 235 0.617847 24 C pz 249 -0.617847 25 C pz - 619 -0.617847 60 C pz 633 0.617847 61 C pz - 341 0.614008 35 C pz 355 -0.614008 36 C pz - 513 -0.614008 49 C pz 527 0.614008 50 C pz - 119 -0.359729 14 C pz 133 0.359729 15 C pz - - Vector 416 Occ=0.000000D+00 E= 8.877630D-01 Symmetry=b2u - MO Center= 8.9D-15, 8.6D-12, 3.6D-14, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 1.421330 24 C px 247 -1.421330 25 C px - 617 -1.421330 60 C px 631 1.421330 61 C px - 306 -1.033634 31 C s 320 1.033634 32 C s - 542 -1.033634 53 C s 556 1.033634 54 C s - 339 -1.027848 35 C px 353 1.027848 36 C px - - Vector 417 Occ=0.000000D+00 E= 8.974664D-01 Symmetry=b3u - MO Center= 6.8D-12, 9.6D-16, 1.8D-14, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 0.724890 39 C s 408 0.724890 40 C s - 454 -0.724890 45 C s 468 -0.724890 46 C s - 205 0.589976 22 C px 219 0.589976 23 C px - 645 0.589976 62 C px 659 0.589976 63 C px - 116 0.577202 14 C s 130 0.577202 15 C s - - Vector 418 Occ=0.000000D+00 E= 8.975582D-01 Symmetry=ag - MO Center= -8.5D-11, 8.0D-13, -7.4D-14, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 280 -0.631915 29 C py 294 0.631915 30 C py - 572 -0.631915 55 C py 586 0.631915 56 C py - 205 0.610342 22 C px 219 0.610342 23 C px - 645 -0.610342 62 C px 659 -0.610342 63 C px - 339 -0.555418 35 C px 353 -0.555418 36 C px - - Vector 419 Occ=0.000000D+00 E= 9.063060D-01 Symmetry=ag - MO Center= -3.9D-11, -1.7D-11, 5.6D-15, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.177557 7 C py 58 -1.177557 8 C py - 808 1.177557 77 C py 822 -1.177557 78 C py - 11 -1.069662 3 C px 25 -1.069662 4 C px - 839 1.069662 81 C px 853 1.069662 82 C px - 70 1.031456 9 C s 84 1.031456 10 C s - - Vector 420 Occ=0.000000D+00 E= 9.066890D-01 Symmetry=b3u - MO Center= 2.2D-12, -1.3D-15, 2.9D-14, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.175182 7 C py 58 -1.175182 8 C py - 808 -1.175182 77 C py 822 1.175182 78 C py - 11 -1.058968 3 C px 25 -1.058968 4 C px - 839 -1.058968 81 C px 853 -1.058968 82 C px - 70 1.023627 9 C s 84 1.023627 10 C s - - Vector 421 Occ=0.000000D+00 E= 9.087874D-01 Symmetry=b1g - MO Center= 1.0D-11, 3.2D-11, -1.2D-13, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 -1.840889 42 C px 439 1.840889 43 C px - 396 1.775588 39 C py 410 1.775588 40 C py - 456 -1.775588 45 C py 470 -1.775588 46 C py - 339 -1.166077 35 C px 353 1.166077 36 C px - 511 -1.166077 49 C px 525 1.166077 50 C px - - Vector 422 Occ=0.000000D+00 E= 9.107420D-01 Symmetry=b1u - MO Center= 6.4D-14, -1.6D-13, 5.4D-14, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 369 0.510014 37 N pz 383 0.510014 38 N pz - 485 0.510014 47 N pz 499 0.510014 48 N pz - 341 -0.403126 35 C pz 355 -0.403126 36 C pz - 513 -0.403126 49 C pz 527 -0.403126 50 C pz - 101 -0.399661 11 N pz 767 -0.399661 74 N pz - - Vector 423 Occ=0.000000D+00 E= 9.123419D-01 Symmetry=b2u - MO Center= 2.4D-14, -1.4D-11, 2.3D-14, r^2= 9.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 145 1.211731 16 C px 159 -1.211731 17 C px - 705 -1.211731 68 C px 719 1.211731 69 C px - 72 1.059813 9 C py 86 1.059813 10 C py - 205 1.058206 22 C px 219 -1.058206 23 C px - 645 -1.058206 62 C px 659 1.058206 63 C px - - Vector 424 Occ=0.000000D+00 E= 9.128000D-01 Symmetry=b2g - MO Center= 9.3D-10, -1.8D-10, 3.2D-12, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 369 0.722609 37 N pz 383 0.722609 38 N pz - 485 -0.722609 47 N pz 499 -0.722609 48 N pz - 365 -0.435380 37 N pz 379 -0.435380 38 N pz - 481 0.435380 47 N pz 495 0.435380 48 N pz - 341 -0.313510 35 C pz 355 -0.313510 36 C pz - - Vector 425 Occ=0.000000D+00 E= 9.143496D-01 Symmetry=b1g - MO Center= -4.7D-12, -3.0D-11, -4.6D-14, r^2= 9.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 145 1.215433 16 C px 159 -1.215433 17 C px - 705 1.215433 68 C px 719 -1.215433 69 C px - 72 1.057519 9 C py 86 1.057519 10 C py - 780 -1.057519 75 C py 794 -1.057519 76 C py - 205 0.897478 22 C px 219 -0.897478 23 C px - - Vector 426 Occ=0.000000D+00 E= 9.172018D-01 Symmetry=b3g - MO Center= -3.7D-14, 2.0D-13, 7.6D-13, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 179 0.674644 20 N pz 193 -0.674644 21 N pz - 675 0.674644 64 N pz 689 -0.674644 65 N pz - 235 -0.566830 24 C pz 249 0.566830 25 C pz - 619 -0.566830 60 C pz 633 0.566830 61 C pz - 397 0.498318 39 C pz 411 -0.498318 40 C pz - - Vector 427 Occ=0.000000D+00 E= 9.189893D-01 Symmetry=b2u - MO Center= 1.5D-14, -7.1D-12, -9.2D-14, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 426 3.208205 42 C py 440 3.208205 43 C py - 395 -2.342553 39 C px 409 2.342553 40 C px - 455 2.342553 45 C px 469 -2.342553 46 C px - 394 -2.156652 39 C s 408 2.156652 40 C s - 454 -2.156652 45 C s 468 2.156652 46 C s - - Vector 428 Occ=0.000000D+00 E= 9.208364D-01 Symmetry=au - MO Center= 1.8D-12, 7.0D-11, -1.4D-21, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 179 0.717751 20 N pz 193 -0.717751 21 N pz - 675 -0.717751 64 N pz 689 0.717751 65 N pz - 119 -0.518870 14 C pz 133 0.518870 15 C pz - 735 0.518870 70 C pz 749 -0.518870 71 C pz - 309 -0.443624 31 C pz 323 0.443624 32 C pz - - Vector 429 Occ=0.000000D+00 E= 9.215604D-01 Symmetry=b2u - MO Center= 8.3D-15, -9.1D-12, -1.9D-14, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 426 2.107758 42 C py 440 2.107758 43 C py - 395 -1.443420 39 C px 409 1.443420 40 C px - 455 1.443420 45 C px 469 -1.443420 46 C px - 394 -1.361452 39 C s 408 1.361452 40 C s - 454 -1.361452 45 C s 468 1.361452 46 C s - - Vector 430 Occ=0.000000D+00 E= 9.218544D-01 Symmetry=b3u - MO Center= -9.0D-13, 7.4D-15, -1.1D-11, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 145 1.378311 16 C px 159 1.378311 17 C px - 705 1.378311 68 C px 719 1.378311 69 C px - 205 1.258235 22 C px 219 1.258235 23 C px - 645 1.258235 62 C px 659 1.258235 63 C px - 204 -1.028572 22 C s 218 -1.028572 23 C s - - Vector 431 Occ=0.000000D+00 E= 9.222301D-01 Symmetry=ag - MO Center= 7.8D-12, -3.3D-11, 1.3D-14, r^2= 9.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 145 1.371177 16 C px 159 1.371177 17 C px - 705 -1.371177 68 C px 719 -1.371177 69 C px - 205 1.234656 22 C px 219 1.234656 23 C px - 645 -1.234656 62 C px 659 -1.234656 63 C px - 204 -1.065851 22 C s 218 -1.065851 23 C s - - Vector 432 Occ=0.000000D+00 E= 9.241225D-01 Symmetry=b1g - MO Center= 3.6D-11, -1.7D-11, 3.5D-14, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 1.485726 16 C s 158 -1.485726 17 C s - 704 -1.485726 68 C s 718 1.485726 69 C s - 71 -1.260748 9 C px 85 1.260748 10 C px - 779 -1.260748 75 C px 793 1.260748 76 C px - 42 1.086197 7 C s 56 -1.086197 8 C s - - Vector 433 Occ=0.000000D+00 E= 9.317863D-01 Symmetry=b3g - MO Center= 7.4D-13, 3.5D-13, 2.7D-13, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 397 1.214536 39 C pz 411 -1.214536 40 C pz - 457 1.214536 45 C pz 471 -1.214536 46 C pz - 427 -0.952910 42 C pz 441 0.952910 43 C pz - 341 -0.487074 35 C pz 355 0.487074 36 C pz - 513 -0.487074 49 C pz 527 0.487074 50 C pz - - Vector 434 Occ=0.000000D+00 E= 9.374064D-01 Symmetry=b2u - MO Center= -7.3D-15, 1.8D-11, -4.1D-14, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 1.516505 31 C s 320 -1.516505 32 C s - 542 1.516505 53 C s 556 -1.516505 54 C s - 339 1.287050 35 C px 353 -1.287050 36 C px - 511 -1.287050 49 C px 525 1.287050 50 C px - 10 -1.200652 3 C s 24 1.200652 4 C s - - Vector 435 Occ=0.000000D+00 E= 9.387150D-01 Symmetry=ag - MO Center= -8.9D-11, 8.5D-12, -3.8D-14, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 426 2.763158 42 C py 440 -2.763158 43 C py - 418 1.965301 41 H s 448 1.965301 44 H s - 395 -1.129511 39 C px 409 -1.129511 40 C px - 455 1.129511 45 C px 469 1.129511 46 C px - 422 -0.676849 42 C py 436 0.676849 43 C py - - Vector 436 Occ=0.000000D+00 E= 9.389389D-01 Symmetry=b1g - MO Center= -4.4D-11, -1.0D-11, 1.3D-13, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.873116 3 C s 24 -1.873116 4 C s - 838 -1.873116 81 C s 852 1.873116 82 C s - 12 1.680696 3 C py 26 1.680696 4 C py - 840 -1.680696 81 C py 854 -1.680696 82 C py - 11 1.382572 3 C px 25 -1.382572 4 C px - - Vector 437 Occ=0.000000D+00 E= 9.392739D-01 Symmetry=b2u - MO Center= 3.5D-14, 1.4D-12, -7.4D-13, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.413074 3 C s 24 -1.413074 4 C s - 838 1.413074 81 C s 852 -1.413074 82 C s - 11 1.347455 3 C px 25 -1.347455 4 C px - 839 -1.347455 81 C px 853 1.347455 82 C px - 12 1.267298 3 C py 26 1.267298 4 C py - - Vector 438 Occ=0.000000D+00 E= 9.411709D-01 Symmetry=b3u - MO Center= 1.3D-11, 5.6D-16, 7.1D-14, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 -1.576612 16 C s 158 -1.576612 17 C s - 704 1.576612 68 C s 718 1.576612 69 C s - 71 1.471828 9 C px 85 1.471828 10 C px - 779 1.471828 75 C px 793 1.471828 76 C px - 118 -1.376231 14 C py 132 1.376231 15 C py - - Vector 439 Occ=0.000000D+00 E= 9.414337D-01 Symmetry=ag - MO Center= -1.5D-11, 6.4D-12, -2.7D-14, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 -1.512680 16 C s 158 -1.512680 17 C s - 704 -1.512680 68 C s 718 -1.512680 69 C s - 71 1.421433 9 C px 85 1.421433 10 C px - 779 -1.421433 75 C px 793 -1.421433 76 C px - 146 -1.356053 16 C py 160 1.356053 17 C py - - Vector 440 Occ=0.000000D+00 E= 9.530789D-01 Symmetry=b2g - MO Center= 1.5D-13, 5.1D-13, 1.8D-13, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 267 0.837219 28 N pz 601 -0.837219 57 N pz - 101 -0.718655 11 N pz 767 0.718655 74 N pz - 309 -0.565168 31 C pz 323 -0.565168 32 C pz - 545 0.565168 53 C pz 559 0.565168 54 C pz - 263 -0.443455 28 N pz 597 0.443455 57 N pz - - Vector 441 Occ=0.000000D+00 E= 9.553854D-01 Symmetry=b2u - MO Center= 2.7D-14, -2.4D-13, 6.0D-13, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 -1.540534 9 C s 84 1.540534 10 C s - 778 -1.540534 75 C s 792 1.540534 76 C s - 11 1.424380 3 C px 25 -1.424380 4 C px - 839 -1.424380 81 C px 853 1.424380 82 C px - 278 1.396814 29 C s 292 -1.396814 30 C s - - Vector 442 Occ=0.000000D+00 E= 9.556677D-01 Symmetry=b3u - MO Center= -2.2D-11, 8.2D-15, 9.4D-12, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 -1.613922 39 C s 408 -1.613922 40 C s - 454 1.613922 45 C s 468 1.613922 46 C s - 279 1.541661 29 C px 293 1.541661 30 C px - 571 1.541661 55 C px 585 1.541661 56 C px - 425 -1.161335 42 C px 439 -1.161335 43 C px - - Vector 443 Occ=0.000000D+00 E= 9.564147D-01 Symmetry=b1g - MO Center= 1.8D-12, -1.1D-11, -2.3D-13, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 -1.366960 9 C s 84 1.366960 10 C s - 206 -1.360993 22 C py 220 -1.360993 23 C py - 646 1.360993 62 C py 660 1.360993 63 C py - 778 1.366960 75 C s 792 -1.366960 76 C s - 278 1.349021 29 C s 292 -1.349021 30 C s - - Vector 444 Occ=0.000000D+00 E= 9.594387D-01 Symmetry=b1g - MO Center= -2.2D-12, 9.2D-12, -2.0D-13, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 1.891663 39 C py 410 1.891663 40 C py - 456 -1.891663 45 C py 470 -1.891663 46 C py - 11 1.302413 3 C px 25 -1.302413 4 C px - 839 1.302413 81 C px 853 -1.302413 82 C px - 306 1.119544 31 C s 320 -1.119544 32 C s - - Vector 445 Occ=0.000000D+00 E= 9.620967D-01 Symmetry=b2u - MO Center= -1.6D-14, 8.4D-12, -6.6D-13, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 232 1.528696 24 C s 246 -1.528696 25 C s - 616 1.528696 60 C s 630 -1.528696 61 C s - 279 1.277638 29 C px 293 -1.277638 30 C px - 571 -1.277638 55 C px 585 1.277638 56 C px - 11 1.142477 3 C px 25 -1.142477 4 C px - - Vector 446 Occ=0.000000D+00 E= 9.636068D-01 Symmetry=ag - MO Center= -4.7D-12, -5.6D-12, 3.8D-13, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 279 1.509208 29 C px 293 1.509208 30 C px - 571 -1.509208 55 C px 585 -1.509208 56 C px - 264 -1.217061 28 N s 598 -1.217061 57 N s - 330 -0.963924 33 H s 332 -0.963924 34 H s - 534 -0.963924 51 H s 536 -0.963924 52 H s - - Vector 447 Occ=0.000000D+00 E= 9.639452D-01 Symmetry=b1u - MO Center= -9.9D-11, 4.3D-13, 5.1D-15, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 101 0.745217 11 N pz 767 0.745217 74 N pz - 267 -0.675170 28 N pz 601 -0.675170 57 N pz - 309 0.613105 31 C pz 323 0.613105 32 C pz - 545 0.613105 53 C pz 559 0.613105 54 C pz - 97 -0.428033 11 N pz 763 -0.428033 74 N pz - - Vector 448 Occ=0.000000D+00 E= 9.718077D-01 Symmetry=b1u - MO Center= -8.3D-10, 5.4D-14, -8.8D-14, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 267 0.740290 28 N pz 601 0.740290 57 N pz - 101 0.544752 11 N pz 767 0.544752 74 N pz - 309 -0.461949 31 C pz 323 -0.461949 32 C pz - 545 -0.461949 53 C pz 559 -0.461949 54 C pz - 179 -0.445267 20 N pz 193 -0.445267 21 N pz - - Vector 449 Occ=0.000000D+00 E= 9.737748D-01 Symmetry=b2g - MO Center= -2.8D-13, -1.9D-13, -5.1D-13, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 101 0.656432 11 N pz 767 -0.656432 74 N pz - 267 0.562101 28 N pz 601 -0.562101 57 N pz - 179 -0.472209 20 N pz 193 -0.472209 21 N pz - 675 0.472209 64 N pz 689 0.472209 65 N pz - 97 -0.400739 11 N pz 763 0.400739 74 N pz - - Vector 450 Occ=0.000000D+00 E= 9.872404D-01 Symmetry=b3u - MO Center= -2.3D-11, -3.8D-15, -1.8D-13, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 0.922335 28 N s 598 -0.922335 57 N s - 206 0.902539 22 C py 220 -0.902539 23 C py - 646 -0.902539 62 C py 660 0.902539 63 C py - 234 0.886164 24 C py 248 -0.886164 25 C py - 308 -0.883009 31 C py 322 0.883009 32 C py - - Vector 451 Occ=0.000000D+00 E= 9.884538D-01 Symmetry=ag - MO Center= -8.5D-11, 1.5D-12, -4.9D-14, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 234 0.940803 24 C py 248 -0.940803 25 C py - 618 0.940803 60 C py 632 -0.940803 61 C py - 278 -0.849044 29 C s 292 -0.849044 30 C s - 570 -0.849044 55 C s 584 -0.849044 56 C s - 206 0.833569 22 C py 220 -0.833569 23 C py - - Vector 452 Occ=0.000000D+00 E= 9.898325D-01 Symmetry=b1g - MO Center= -5.5D-12, 2.7D-12, -6.1D-14, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 3.029343 39 C py 410 3.029343 40 C py - 456 -3.029343 45 C py 470 -3.029343 46 C py - 425 -2.072290 42 C px 439 2.072290 43 C px - 367 1.951891 37 N px 381 -1.951891 38 N px - 483 1.951891 47 N px 497 -1.951891 48 N px - - Vector 453 Occ=0.000000D+00 E= 9.951346D-01 Symmetry=b3g - MO Center= 7.0D-13, -6.9D-13, -9.4D-14, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 369 -0.968973 37 N pz 383 0.968973 38 N pz - 485 -0.968973 47 N pz 499 0.968973 48 N pz - 341 0.925697 35 C pz 355 -0.925697 36 C pz - 513 0.925697 49 C pz 527 -0.925697 50 C pz - 397 0.829083 39 C pz 411 -0.829083 40 C pz - - Vector 454 Occ=0.000000D+00 E= 9.954946D-01 Symmetry=b3u - MO Center= -1.9D-13, -2.2D-15, -5.9D-13, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 1.887768 39 C s 408 1.887768 40 C s - 454 -1.887768 45 C s 468 -1.887768 46 C s - 425 1.382125 42 C px 439 1.382125 43 C px - 338 -0.946719 35 C s 352 -0.946719 36 C s - 510 0.946719 49 C s 524 0.946719 50 C s - - Vector 455 Occ=0.000000D+00 E= 9.956828D-01 Symmetry=b2u - MO Center= 4.8D-15, 6.3D-12, -4.3D-13, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.337325 3 C px 25 -1.337325 4 C px - 839 -1.337325 81 C px 853 1.337325 82 C px - 42 -1.293441 7 C s 56 1.293441 8 C s - 806 -1.293441 77 C s 820 1.293441 78 C s - 12 -1.168967 3 C py 26 -1.168967 4 C py - - Vector 456 Occ=0.000000D+00 E= 1.001966D+00 Symmetry=b1g - MO Center= 1.9D-11, -1.1D-11, 1.3D-13, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.659323 7 C s 56 -1.659323 8 C s - 806 -1.659323 77 C s 820 1.659323 78 C s - 11 -1.445279 3 C px 25 1.445279 4 C px - 839 -1.445279 81 C px 853 1.445279 82 C px - 12 1.274250 3 C py 26 1.274250 4 C py - - Vector 457 Occ=0.000000D+00 E= 1.004006D+00 Symmetry=ag - MO Center= 2.1D-11, -3.1D-12, -6.9D-14, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 146 1.292468 16 C py 160 -1.292468 17 C py - 706 1.292468 68 C py 720 -1.292468 69 C py - 234 -1.184036 24 C py 248 1.184036 25 C py - 618 -1.184036 60 C py 632 1.184036 61 C py - 206 -1.138816 22 C py 220 1.138816 23 C py - - Vector 458 Occ=0.000000D+00 E= 1.008961D+00 Symmetry=b2u - MO Center= 1.3D-14, -9.5D-13, 6.1D-14, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.622560 42 C s 438 -1.622560 43 C s - 42 1.181414 7 C s 56 -1.181414 8 C s - 806 1.181414 77 C s 820 -1.181414 78 C s - 395 -1.155067 39 C px 409 1.155067 40 C px - 455 1.155067 45 C px 469 -1.155067 46 C px - - Vector 459 Occ=0.000000D+00 E= 1.012138D+00 Symmetry=b3u - MO Center= -2.4D-12, 8.9D-15, 1.4D-13, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 1.471356 39 C s 408 1.471356 40 C s - 454 -1.471356 45 C s 468 -1.471356 46 C s - 205 1.243817 22 C px 219 1.243817 23 C px - 645 1.243817 62 C px 659 1.243817 63 C px - 234 1.148790 24 C py 248 -1.148790 25 C py - - Vector 460 Occ=0.000000D+00 E= 1.021954D+00 Symmetry=ag - MO Center= 2.4D-11, 2.0D-11, 1.8D-13, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 1.183468 35 C s 352 1.183468 36 C s - 510 1.183468 49 C s 524 1.183468 50 C s - 145 -0.941167 16 C px 159 -0.941167 17 C px - 705 0.941167 68 C px 719 0.941167 69 C px - 205 -0.796724 22 C px 219 -0.796724 23 C px - - Vector 461 Occ=0.000000D+00 E= 1.031806D+00 Symmetry=b1g - MO Center= -5.4D-11, -5.9D-12, 6.6D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.742817 9 C py 86 0.742817 10 C py - 780 -0.742817 75 C py 794 -0.742817 76 C py - 204 0.713603 22 C s 218 -0.713603 23 C s - 308 0.713702 31 C py 322 0.713702 32 C py - 544 -0.713702 53 C py 558 -0.713702 54 C py - - Vector 462 Occ=0.000000D+00 E= 1.033375D+00 Symmetry=b3u - MO Center= 4.3D-11, -2.5D-15, 2.2D-12, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 2.385103 39 C s 408 2.385103 40 C s - 454 -2.385103 45 C s 468 -2.385103 46 C s - 425 2.270118 42 C px 439 2.270118 43 C px - 396 -1.488543 39 C py 410 1.488543 40 C py - 456 1.488543 45 C py 470 -1.488543 46 C py - - Vector 463 Occ=0.000000D+00 E= 1.036269D+00 Symmetry=au - MO Center= 2.5D-12, 1.0D-10, 3.9D-22, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 369 -0.980580 37 N pz 383 0.980580 38 N pz - 485 0.980580 47 N pz 499 -0.980580 48 N pz - 341 0.892073 35 C pz 355 -0.892073 36 C pz - 513 -0.892073 49 C pz 527 0.892073 50 C pz - 397 0.837384 39 C pz 411 -0.837384 40 C pz - - Vector 464 Occ=0.000000D+00 E= 1.036936D+00 Symmetry=b2u - MO Center= 6.3D-15, -1.8D-12, -2.4D-14, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.392099 42 C s 438 -1.392099 43 C s - 395 -0.987703 39 C px 409 0.987703 40 C px - 455 0.987703 45 C px 469 -0.987703 46 C px - 204 0.931161 22 C s 218 -0.931161 23 C s - 644 0.931161 62 C s 658 -0.931161 63 C s - - Vector 465 Occ=0.000000D+00 E= 1.038856D+00 Symmetry=b3u - MO Center= 1.7D-11, 1.9D-15, -1.8D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.828562 3 C s 24 0.828562 4 C s - 838 -0.828562 81 C s 852 -0.828562 82 C s - 117 0.783017 14 C px 131 0.783017 15 C px - 733 0.783017 70 C px 747 0.783017 71 C px - 71 0.747025 9 C px 85 0.747025 10 C px - - Vector 466 Occ=0.000000D+00 E= 1.039240D+00 Symmetry=ag - MO Center= 5.5D-12, -1.8D-11, 3.6D-13, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 -0.823488 22 C s 218 -0.823488 23 C s - 644 -0.823488 62 C s 658 -0.823488 63 C s - 10 0.788465 3 C s 24 0.788465 4 C s - 838 0.788465 81 C s 852 0.788465 82 C s - 71 0.710049 9 C px 85 0.710049 10 C px - - Vector 467 Occ=0.000000D+00 E= 1.041122D+00 Symmetry=b2u - MO Center= -4.8D-15, 4.1D-12, 9.9D-14, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 1.669435 14 C py 132 1.669435 15 C py - 734 1.669435 70 C py 748 1.669435 71 C py - 177 1.343072 20 N px 191 -1.343072 21 N px - 673 -1.343072 64 N px 687 1.343072 65 N px - 234 -1.322369 24 C py 248 -1.322369 25 C py - - Vector 468 Occ=0.000000D+00 E= 1.041607D+00 Symmetry=b1g - MO Center= 6.2D-11, 1.1D-11, -1.2D-13, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 1.670739 14 C py 132 1.670739 15 C py - 734 -1.670739 70 C py 748 -1.670739 71 C py - 177 1.357138 20 N px 191 -1.357138 21 N px - 234 -1.352045 24 C py 248 -1.352045 25 C py - 618 1.352045 60 C py 632 1.352045 61 C py - - Vector 469 Occ=0.000000D+00 E= 1.055147D+00 Symmetry=ag - MO Center= 1.6D-11, 1.1D-11, 1.1D-13, r^2= 9.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.193121 3 C s 24 1.193121 4 C s - 838 1.193121 81 C s 852 1.193121 82 C s - 144 1.087702 16 C s 158 1.087702 17 C s - 704 1.087702 68 C s 718 1.087702 69 C s - 232 -0.885716 24 C s 246 -0.885716 25 C s - - Vector 470 Occ=0.000000D+00 E= 1.056343D+00 Symmetry=b3u - MO Center= 8.8D-13, 1.8D-15, -4.1D-13, r^2= 9.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.149971 3 C s 24 1.149971 4 C s - 838 -1.149971 81 C s 852 -1.149971 82 C s - 144 1.126512 16 C s 158 1.126512 17 C s - 704 -1.126512 68 C s 718 -1.126512 69 C s - 232 -1.060060 24 C s 246 -1.060060 25 C s - - Vector 471 Occ=0.000000D+00 E= 1.069744D+00 Symmetry=b1g - MO Center= -3.1D-14, 6.3D-12, 2.5D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 -1.242459 42 C px 439 1.242459 43 C px - 43 1.215671 7 C px 57 -1.215671 8 C px - 807 1.215671 77 C px 821 -1.215671 78 C px - 100 1.184444 11 N py 766 -1.184444 74 N py - 396 1.129462 39 C py 410 1.129462 40 C py - - Vector 472 Occ=0.000000D+00 E= 1.072000D+00 Symmetry=b2u - MO Center= -3.7D-14, 3.5D-12, -1.6D-13, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.600189 7 C py 58 1.600189 8 C py - 808 1.600189 77 C py 822 1.600189 78 C py - 43 1.428994 7 C px 57 -1.428994 8 C px - 807 -1.428994 77 C px 821 1.428994 78 C px - 100 1.366788 11 N py 766 1.366788 74 N py - - Vector 473 Occ=0.000000D+00 E= 1.078428D+00 Symmetry=ag - MO Center= -2.0D-11, -3.9D-12, 8.5D-14, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 0.999532 14 C s 130 0.999532 15 C s - 732 0.999532 70 C s 746 0.999532 71 C s - 367 0.967597 37 N px 381 0.967597 38 N px - 483 -0.967597 47 N px 497 -0.967597 48 N px - 232 -0.957843 24 C s 246 -0.957843 25 C s - - Vector 474 Occ=0.000000D+00 E= 1.078576D+00 Symmetry=b1g - MO Center= 1.6D-11, 6.8D-12, 4.3D-13, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.520316 7 C py 58 1.520316 8 C py - 808 -1.520316 77 C py 822 -1.520316 78 C py - 116 1.443470 14 C s 130 -1.443470 15 C s - 732 -1.443470 70 C s 746 1.443470 71 C s - 144 -1.412735 16 C s 158 1.412735 17 C s - - Vector 475 Occ=0.000000D+00 E= 1.085421D+00 Symmetry=b2u - MO Center= -3.6D-15, 1.7D-12, 4.5D-13, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 2.196984 42 C s 438 -2.196984 43 C s - 395 -1.782404 39 C px 409 1.782404 40 C px - 455 1.782404 45 C px 469 -1.782404 46 C px - 42 -1.261411 7 C s 56 1.261411 8 C s - 806 -1.261411 77 C s 820 1.261411 78 C s - - Vector 476 Occ=0.000000D+00 E= 1.085705D+00 Symmetry=b3u - MO Center= -2.3D-12, -1.9D-15, -2.9D-13, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 1.327866 42 C px 439 1.327866 43 C px - 234 -1.116670 24 C py 248 1.116670 25 C py - 618 1.116670 60 C py 632 -1.116670 61 C py - 338 1.018725 35 C s 352 1.018725 36 C s - 510 -1.018725 49 C s 524 -1.018725 50 C s - - Vector 477 Occ=0.000000D+00 E= 1.096973D+00 Symmetry=b2u - MO Center= 1.2D-14, 2.8D-12, 6.0D-13, r^2= 9.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.487627 7 C s 56 -1.487627 8 C s - 806 1.487627 77 C s 820 -1.487627 78 C s - 72 -1.284842 9 C py 86 -1.284842 10 C py - 780 -1.284842 75 C py 794 -1.284842 76 C py - 100 1.218637 11 N py 766 1.218637 74 N py - - Vector 478 Occ=0.000000D+00 E= 1.097109D+00 Symmetry=b1g - MO Center= -8.3D-13, -4.5D-12, 3.8D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.601364 7 C s 56 -1.601364 8 C s - 806 -1.601364 77 C s 820 1.601364 78 C s - 72 -1.378889 9 C py 86 -1.378889 10 C py - 780 1.378889 75 C py 794 1.378889 76 C py - 100 1.196449 11 N py 766 -1.196449 74 N py - - Vector 479 Occ=0.000000D+00 E= 1.102438D+00 Symmetry=b3u - MO Center= 2.1D-11, -8.3D-16, 3.0D-13, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 1.428833 14 C s 130 1.428833 15 C s - 732 -1.428833 70 C s 746 -1.428833 71 C s - 280 -0.971201 29 C py 294 0.971201 30 C py - 572 0.971201 55 C py 586 -0.971201 56 C py - 308 -0.935754 31 C py 322 0.935754 32 C py - - Vector 480 Occ=0.000000D+00 E= 1.110813D+00 Symmetry=ag - MO Center= 5.0D-12, 9.8D-12, -1.3D-13, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 1.189875 14 C s 130 1.189875 15 C s - 732 1.189875 70 C s 746 1.189875 71 C s - 339 -1.006688 35 C px 353 -1.006688 36 C px - 511 1.006688 49 C px 525 1.006688 50 C px - 367 -0.919639 37 N px 381 -0.919639 38 N px - - Vector 481 Occ=0.000000D+00 E= 1.115690D+00 Symmetry=ag - MO Center= 3.3D-12, 3.3D-12, 8.5D-15, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.222983 3 C s 24 1.222983 4 C s - 838 1.222983 81 C s 852 1.222983 82 C s - 117 -1.007060 14 C px 131 -1.007060 15 C px - 733 1.007060 70 C px 747 1.007060 71 C px - 278 0.997391 29 C s 292 0.997391 30 C s - - Vector 482 Occ=0.000000D+00 E= 1.125560D+00 Symmetry=b3u - MO Center= -1.5D-12, -1.6D-15, 4.2D-13, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.563047 29 C s 292 1.563047 30 C s - 570 -1.563047 55 C s 584 -1.563047 56 C s - 10 1.339487 3 C s 24 1.339487 4 C s - 838 -1.339487 81 C s 852 -1.339487 82 C s - 117 -1.173356 14 C px 131 -1.173356 15 C px - - Vector 483 Occ=0.000000D+00 E= 1.139372D+00 Symmetry=b2u - MO Center= -8.2D-15, -2.8D-12, -2.0D-13, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 1.593426 31 C s 320 -1.593426 32 C s - 542 1.593426 53 C s 556 -1.593426 54 C s - 424 1.468767 42 C s 438 -1.468767 43 C s - 280 -1.232251 29 C py 294 -1.232251 30 C py - 572 -1.232251 55 C py 586 -1.232251 56 C py - - Vector 484 Occ=0.000000D+00 E= 1.139394D+00 Symmetry=b1g - MO Center= 2.8D-12, -4.0D-12, 2.7D-13, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 340 1.428835 35 C py 354 1.428835 36 C py - 512 -1.428835 49 C py 526 -1.428835 50 C py - 306 1.246085 31 C s 320 -1.246085 32 C s - 542 -1.246085 53 C s 556 1.246085 54 C s - 425 1.126398 42 C px 439 -1.126398 43 C px - - Vector 485 Occ=0.000000D+00 E= 1.147761D+00 Symmetry=ag - MO Center= 2.1D-11, -2.7D-12, -2.6D-13, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 1.337291 22 C s 218 1.337291 23 C s - 644 1.337291 62 C s 658 1.337291 63 C s - 264 0.999350 28 N s 598 0.999350 57 N s - 233 0.954047 24 C px 247 0.954047 25 C px - 340 0.956117 35 C py 354 -0.956117 36 C py - - Vector 486 Occ=0.000000D+00 E= 1.158973D+00 Symmetry=b2u - MO Center= 2.2D-14, 8.5D-12, -1.4D-13, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 395 1.215704 39 C px 409 -1.215704 40 C px - 455 -1.215704 45 C px 469 1.215704 46 C px - 396 1.171324 39 C py 410 1.171324 40 C py - 456 1.171324 45 C py 470 1.171324 46 C py - 306 0.906990 31 C s 320 -0.906990 32 C s - - Vector 487 Occ=0.000000D+00 E= 1.188630D+00 Symmetry=b3u - MO Center= -9.0D-13, 5.0D-15, -5.5D-13, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 1.720916 42 C px 439 1.720916 43 C px - 394 1.481408 39 C s 408 1.481408 40 C s - 454 -1.481408 45 C s 468 -1.481408 46 C s - 396 -1.079181 39 C py 410 1.079181 40 C py - 456 1.079181 45 C py 470 -1.079181 46 C py - - Vector 488 Occ=0.000000D+00 E= 1.189808D+00 Symmetry=ag - MO Center= -2.8D-12, -1.6D-11, 6.7D-14, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 1.634036 24 C px 247 1.634036 25 C px - 617 -1.634036 60 C px 631 -1.634036 61 C px - 424 1.542910 42 C s 438 1.542910 43 C s - 306 -1.390566 31 C s 320 -1.390566 32 C s - 542 -1.390566 53 C s 556 -1.390566 54 C s - - Vector 489 Occ=0.000000D+00 E= 1.190783D+00 Symmetry=b3u - MO Center= 2.2D-11, -3.4D-15, -1.6D-12, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 1.242739 24 C px 247 1.242739 25 C px - 617 1.242739 60 C px 631 1.242739 61 C px - 306 -0.962976 31 C s 320 -0.962976 32 C s - 542 0.962976 53 C s 556 0.962976 54 C s - 338 0.759449 35 C s 352 0.759449 36 C s - - Vector 490 Occ=0.000000D+00 E= 1.190887D+00 Symmetry=b1g - MO Center= -7.2D-13, 1.0D-12, -2.2D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 -1.352225 39 C py 410 -1.352225 40 C py - 456 1.352225 45 C py 470 1.352225 46 C py - 425 1.325335 42 C px 439 -1.325335 43 C px - 306 1.313229 31 C s 320 -1.313229 32 C s - 542 -1.313229 53 C s 556 1.313229 54 C s - - Vector 491 Occ=0.000000D+00 E= 1.206540D+00 Symmetry=b2u - MO Center= 1.2D-14, 9.2D-13, 2.1D-14, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.479748 7 C py 58 1.479748 8 C py - 808 1.479748 77 C py 822 1.479748 78 C py - 340 1.335235 35 C py 354 1.335235 36 C py - 512 1.335235 49 C py 526 1.335235 50 C py - 100 1.034980 11 N py 766 1.034980 74 N py - - Vector 492 Occ=0.000000D+00 E= 1.206901D+00 Symmetry=ag - MO Center= -3.1D-11, 8.2D-12, 5.4D-15, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.634318 42 C s 438 1.634318 43 C s - 232 1.411542 24 C s 246 1.411542 25 C s - 616 1.411542 60 C s 630 1.411542 61 C s - 116 1.329649 14 C s 130 1.329649 15 C s - 732 1.329649 70 C s 746 1.329649 71 C s - - Vector 493 Occ=0.000000D+00 E= 1.212581D+00 Symmetry=b1g - MO Center= 1.4D-11, -3.1D-12, -2.8D-13, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 280 1.639291 29 C py 294 1.639291 30 C py - 572 -1.639291 55 C py 586 -1.639291 56 C py - 308 1.477868 31 C py 322 1.477868 32 C py - 544 -1.477868 53 C py 558 -1.477868 54 C py - 44 1.373392 7 C py 58 1.373392 8 C py - - Vector 494 Occ=0.000000D+00 E= 1.214754D+00 Symmetry=b2u - MO Center= 8.5D-15, -5.8D-13, -8.7D-15, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 280 1.187764 29 C py 294 1.187764 30 C py - 572 1.187764 55 C py 586 1.187764 56 C py - 72 1.110184 9 C py 86 1.110184 10 C py - 780 1.110184 75 C py 794 1.110184 76 C py - 395 1.080867 39 C px 409 -1.080867 40 C px - - Vector 495 Occ=0.000000D+00 E= 1.216712D+00 Symmetry=ag - MO Center= -2.1D-12, 2.5D-12, -1.6D-13, r^2= 9.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.468440 7 C s 56 1.468440 8 C s - 806 1.468440 77 C s 820 1.468440 78 C s - 117 1.387050 14 C px 131 1.387050 15 C px - 733 -1.387050 70 C px 747 -1.387050 71 C px - 72 -1.050906 9 C py 86 1.050906 10 C py - - Vector 496 Occ=0.000000D+00 E= 1.220301D+00 Symmetry=b3u - MO Center= -1.1D-12, 5.3D-15, -1.1D-13, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 1.984534 14 C s 130 1.984534 15 C s - 732 -1.984534 70 C s 746 -1.984534 71 C s - 306 -1.719030 31 C s 320 -1.719030 32 C s - 542 1.719030 53 C s 556 1.719030 54 C s - 280 1.503527 29 C py 294 -1.503527 30 C py - - Vector 497 Occ=0.000000D+00 E= 1.226046D+00 Symmetry=b3u - MO Center= 9.5D-12, 8.0D-16, -1.9D-14, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 2.058304 7 C s 56 2.058304 8 C s - 806 -2.058304 77 C s 820 -2.058304 78 C s - 117 1.618417 14 C px 131 1.618417 15 C px - 733 1.618417 70 C px 747 1.618417 71 C px - 71 1.371745 9 C px 85 1.371745 10 C px - - Vector 498 Occ=0.000000D+00 E= 1.232729D+00 Symmetry=ag - MO Center= -1.1D-11, -1.0D-12, -2.8D-14, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.948645 7 C s 56 1.948645 8 C s - 806 1.948645 77 C s 820 1.948645 78 C s - 116 -1.897161 14 C s 130 -1.897161 15 C s - 732 -1.897161 70 C s 746 -1.897161 71 C s - 71 1.646276 9 C px 85 1.646276 10 C px - - Vector 499 Occ=0.000000D+00 E= 1.239780D+00 Symmetry=b1g - MO Center= 2.4D-12, 1.5D-11, 6.0D-13, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 2.027601 35 C px 353 -2.027601 36 C px - 511 2.027601 49 C px 525 -2.027601 50 C px - 307 1.713940 31 C px 321 -1.713940 32 C px - 543 1.713940 53 C px 557 -1.713940 54 C px - 278 1.107788 29 C s 292 -1.107788 30 C s - - Vector 500 Occ=0.000000D+00 E= 1.249645D+00 Symmetry=b3u - MO Center= 7.2D-12, 1.7D-14, 1.3D-13, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 2.032348 24 C px 247 2.032348 25 C px - 617 2.032348 60 C px 631 2.032348 61 C px - 117 1.665322 14 C px 131 1.665322 15 C px - 733 1.665322 70 C px 747 1.665322 71 C px - 279 1.553806 29 C px 293 1.553806 30 C px - - Vector 501 Occ=0.000000D+00 E= 1.267438D+00 Symmetry=b2u - MO Center= 1.1D-14, 3.2D-12, -5.1D-14, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 307 1.677049 31 C px 321 -1.677049 32 C px - 543 -1.677049 53 C px 557 1.677049 54 C px - 338 1.423732 35 C s 352 -1.423732 36 C s - 510 1.423732 49 C s 524 -1.423732 50 C s - 340 1.384189 35 C py 354 1.384189 36 C py - - Vector 502 Occ=0.000000D+00 E= 1.277460D+00 Symmetry=b3u - MO Center= -4.1D-13, -7.1D-16, -2.0D-13, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 1.518282 9 C px 85 1.518282 10 C px - 779 1.518282 75 C px 793 1.518282 76 C px - 43 -1.250440 7 C px 57 -1.250440 8 C px - 807 -1.250440 77 C px 821 -1.250440 78 C px - 306 -1.196831 31 C s 320 -1.196831 32 C s - - Vector 503 Occ=0.000000D+00 E= 1.281404D+00 Symmetry=ag - MO Center= -5.0D-12, 3.7D-14, -3.8D-15, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 -1.833367 31 C s 320 -1.833367 32 C s - 542 -1.833367 53 C s 556 -1.833367 54 C s - 71 1.684282 9 C px 85 1.684282 10 C px - 779 -1.684282 75 C px 793 -1.684282 76 C px - 280 1.628020 29 C py 294 -1.628020 30 C py - - Vector 504 Occ=0.000000D+00 E= 1.287464D+00 Symmetry=b1g - MO Center= -7.2D-12, -1.8D-12, 5.5D-14, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 2.622448 42 C px 439 -2.622448 43 C px - 396 -2.421320 39 C py 410 -2.421320 40 C py - 456 2.421320 45 C py 470 2.421320 46 C py - 308 -2.297763 31 C py 322 -2.297763 32 C py - 544 2.297763 53 C py 558 2.297763 54 C py - - Vector 505 Occ=0.000000D+00 E= 1.292001D+00 Symmetry=b2g - MO Center= 7.4D-09, -2.0D-10, -1.0D-11, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 399 0.253954 39 C d -1 413 -0.253954 40 C d -1 - 459 -0.253954 45 C d -1 473 0.253954 46 C d -1 - 431 -0.186705 42 C d 1 445 -0.186705 43 C d 1 - 373 0.134275 37 N d 1 387 0.134275 38 N d 1 - 489 0.134275 47 N d 1 503 0.134275 48 N d 1 - - Vector 506 Occ=0.000000D+00 E= 1.294282D+00 Symmetry=b3u - MO Center= -3.2D-13, 9.2D-16, 7.2D-12, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.172127 7 C s 56 1.172127 8 C s - 806 -1.172127 77 C s 820 -1.172127 78 C s - 307 -1.041236 31 C px 321 -1.041236 32 C px - 543 -1.041236 53 C px 557 -1.041236 54 C px - 279 1.019853 29 C px 293 1.019853 30 C px - - Vector 507 Occ=0.000000D+00 E= 1.295208D+00 Symmetry=ag - MO Center= 9.0D-12, -6.6D-13, -1.3D-13, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 -1.533925 31 C s 320 -1.533925 32 C s - 542 -1.533925 53 C s 556 -1.533925 54 C s - 279 1.510416 29 C px 293 1.510416 30 C px - 571 -1.510416 55 C px 585 -1.510416 56 C px - 42 1.315621 7 C s 56 1.315621 8 C s - - Vector 508 Occ=0.000000D+00 E= 1.300538D+00 Symmetry=b2u - MO Center= -2.1D-14, -1.6D-12, 2.5D-14, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 308 2.965544 31 C py 322 2.965544 32 C py - 544 2.965544 53 C py 558 2.965544 54 C py - 44 1.783602 7 C py 58 1.783602 8 C py - 808 1.783602 77 C py 822 1.783602 78 C py - 340 -1.774357 35 C py 354 -1.774357 36 C py - - Vector 509 Occ=0.000000D+00 E= 1.301853D+00 Symmetry=b1g - MO Center= 2.9D-12, 2.7D-12, 1.7D-13, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 266 1.467278 28 N py 600 -1.467278 57 N py - 234 1.192681 24 C py 248 1.192681 25 C py - 618 -1.192681 60 C py 632 -1.192681 61 C py - 306 1.065196 31 C s 320 -1.065196 32 C s - 542 -1.065196 53 C s 556 1.065196 54 C s - - Vector 510 Occ=0.000000D+00 E= 1.303218D+00 Symmetry=b2u - MO Center= 7.8D-15, 5.6D-12, -2.0D-14, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 308 2.133969 31 C py 322 2.133969 32 C py - 544 2.133969 53 C py 558 2.133969 54 C py - 306 -1.438237 31 C s 320 1.438237 32 C s - 542 -1.438237 53 C s 556 1.438237 54 C s - 278 1.427411 29 C s 292 -1.427411 30 C s - - Vector 511 Occ=0.000000D+00 E= 1.305464D+00 Symmetry=b1g - MO Center= 2.1D-12, 4.3D-12, 2.6D-14, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 308 2.836457 31 C py 322 2.836457 32 C py - 544 -2.836457 53 C py 558 -2.836457 54 C py - 44 1.600667 7 C py 58 1.600667 8 C py - 808 -1.600667 77 C py 822 -1.600667 78 C py - 117 -1.416238 14 C px 131 1.416238 15 C px - - Vector 512 Occ=0.000000D+00 E= 1.311593D+00 Symmetry=b1u - MO Center= -3.2D-09, -4.6D-10, -4.5D-12, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 373 -0.183817 37 N d 1 387 -0.183817 38 N d 1 - 489 0.183817 47 N d 1 503 0.183817 48 N d 1 - 343 0.176653 35 C d -1 357 -0.176653 36 C d -1 - 515 0.176653 49 C d -1 529 -0.176653 50 C d -1 - 399 -0.156012 39 C d -1 413 0.156012 40 C d -1 - - Vector 513 Occ=0.000000D+00 E= 1.314644D+00 Symmetry=ag - MO Center= -9.1D-12, -3.4D-13, 3.0D-12, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 279 1.561393 29 C px 293 1.561393 30 C px - 571 -1.561393 55 C px 585 -1.561393 56 C px - 306 -1.190521 31 C s 320 -1.190521 32 C s - 542 -1.190521 53 C s 556 -1.190521 54 C s - 233 1.056394 24 C px 247 1.056394 25 C px - - Vector 514 Occ=0.000000D+00 E= 1.320339D+00 Symmetry=b3u - MO Center= -1.7D-12, 3.3D-15, -1.9D-12, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 307 1.280222 31 C px 321 1.280222 32 C px - 543 1.280222 53 C px 557 1.280222 54 C px - 279 -1.220452 29 C px 293 -1.220452 30 C px - 571 -1.220452 55 C px 585 -1.220452 56 C px - 232 -1.202121 24 C s 246 -1.202121 25 C s - - Vector 515 Occ=0.000000D+00 E= 1.322163D+00 Symmetry=b2u - MO Center= 2.0D-14, 6.2D-12, 2.8D-14, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.746359 7 C py 58 1.746359 8 C py - 808 1.746359 77 C py 822 1.746359 78 C py - 117 -1.154937 14 C px 131 1.154937 15 C px - 733 1.154937 70 C px 747 -1.154937 71 C px - 72 1.123277 9 C py 86 1.123277 10 C py - - Vector 516 Occ=0.000000D+00 E= 1.323277D+00 Symmetry=b1g - MO Center= 2.6D-12, 5.5D-12, 7.6D-14, r^2= 9.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.499862 7 C py 58 1.499862 8 C py - 808 -1.499862 77 C py 822 -1.499862 78 C py - 116 1.021784 14 C s 130 -1.021784 15 C s - 732 -1.021784 70 C s 746 1.021784 71 C s - 72 0.992073 9 C py 86 0.992073 10 C py - - Vector 517 Occ=0.000000D+00 E= 1.331296D+00 Symmetry=ag - MO Center= -2.8D-12, 2.8D-12, 2.6D-12, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 307 1.497355 31 C px 321 1.497355 32 C px - 543 -1.497355 53 C px 557 -1.497355 54 C px - 339 1.427900 35 C px 353 1.427900 36 C px - 511 -1.427900 49 C px 525 -1.427900 50 C px - 232 -1.111611 24 C s 246 -1.111611 25 C s - - Vector 518 Occ=0.000000D+00 E= 1.331296D+00 Symmetry=b1u - MO Center= -3.4D-10, -6.8D-14, -8.8D-14, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 0.145127 14 C d 1 137 0.145127 15 C d 1 - 739 -0.145127 70 C d 1 753 -0.145127 71 C d 1 - 47 0.136891 7 C d -1 61 -0.136891 8 C d -1 - 811 0.136891 77 C d -1 825 -0.136891 78 C d -1 - 343 -0.123612 35 C d -1 357 0.123612 36 C d -1 - - Vector 519 Occ=0.000000D+00 E= 1.332159D+00 Symmetry=b2g - MO Center= -2.6D-09, -4.0D-09, -6.7D-12, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 0.159707 14 C d 1 137 0.159707 15 C d 1 - 739 0.159707 70 C d 1 753 0.159707 71 C d 1 - 47 0.151512 7 C d -1 61 -0.151512 8 C d -1 - 811 -0.151512 77 C d -1 825 0.151512 78 C d -1 - 75 -0.122411 9 C d -1 89 0.122411 10 C d -1 - - Vector 520 Occ=0.000000D+00 E= 1.341913D+00 Symmetry=b1g - MO Center= -4.8D-12, 9.1D-12, -6.0D-16, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 4.180572 42 C px 439 -4.180572 43 C px - 395 3.760420 39 C px 409 -3.760420 40 C px - 455 3.760420 45 C px 469 -3.760420 46 C px - 396 -3.720378 39 C py 410 -3.720378 40 C py - 456 3.720378 45 C py 470 3.720378 46 C py - - Vector 521 Occ=0.000000D+00 E= 1.344699D+00 Symmetry=b3g - MO Center= 2.7D-13, 4.0D-10, -1.2D-14, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 239 0.166549 24 C d 1 253 -0.166549 25 C d 1 - 623 -0.166549 60 C d 1 637 0.166549 61 C d 1 - 123 -0.143330 14 C d 1 137 0.143330 15 C d 1 - 739 0.143330 70 C d 1 753 -0.143330 71 C d 1 - 285 -0.140757 29 C d 1 299 0.140757 30 C d 1 - - Vector 522 Occ=0.000000D+00 E= 1.344700D+00 Symmetry=au - MO Center= 2.2D-13, 4.0D-09, -6.6D-22, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 239 0.166654 24 C d 1 253 -0.166654 25 C d 1 - 623 0.166654 60 C d 1 637 -0.166654 61 C d 1 - 123 -0.143343 14 C d 1 137 0.143343 15 C d 1 - 739 -0.143343 70 C d 1 753 0.143343 71 C d 1 - 285 -0.140567 29 C d 1 299 0.140567 30 C d 1 - - Vector 523 Occ=0.000000D+00 E= 1.351771D+00 Symmetry=b1u - MO Center= 1.1D-07, -1.0D-09, -1.3D-12, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 283 0.136777 29 C d -1 297 -0.136777 30 C d -1 - 575 0.136777 55 C d -1 589 -0.136777 56 C d -1 - 311 -0.123986 31 C d -1 325 0.123986 32 C d -1 - 547 -0.123986 53 C d -1 561 0.123986 54 C d -1 - 47 0.122343 7 C d -1 61 -0.122343 8 C d -1 - - Vector 524 Occ=0.000000D+00 E= 1.351880D+00 Symmetry=b2u - MO Center= -7.1D-14, 2.3D-12, -1.4D-13, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 395 3.269177 39 C px 409 -3.269177 40 C px - 455 -3.269177 45 C px 469 3.269177 46 C px - 424 -3.101839 42 C s 438 3.101839 43 C s - 340 -2.444992 35 C py 354 -2.444992 36 C py - 512 -2.444992 49 C py 526 -2.444992 50 C py - - Vector 525 Occ=0.000000D+00 E= 1.355386D+00 Symmetry=b2g - MO Center= -1.1D-07, -9.8D-10, -5.1D-12, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 283 0.135616 29 C d -1 297 -0.135616 30 C d -1 - 575 -0.135616 55 C d -1 589 0.135616 56 C d -1 - 343 0.126222 35 C d -1 357 -0.126222 36 C d -1 - 515 -0.126222 49 C d -1 529 0.126222 50 C d -1 - 239 0.124510 24 C d 1 253 0.124510 25 C d 1 - - Vector 526 Occ=0.000000D+00 E= 1.358785D+00 Symmetry=b2u - MO Center= -1.3D-14, -8.1D-13, -1.6D-13, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 3.309762 39 C py 410 3.309762 40 C py - 456 3.309762 45 C py 470 3.309762 46 C py - 424 2.671809 42 C s 438 -2.671809 43 C s - 338 2.097906 35 C s 352 -2.097906 36 C s - 510 2.097906 49 C s 524 -2.097906 50 C s - - Vector 527 Occ=0.000000D+00 E= 1.361343D+00 Symmetry=b2g - MO Center= -9.7D-10, -2.2D-10, -1.9D-12, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 401 0.259843 39 C d 1 415 0.259843 40 C d 1 - 461 0.259843 45 C d 1 475 0.259843 46 C d 1 - 431 -0.255197 42 C d 1 445 -0.255197 43 C d 1 - 343 0.171842 35 C d -1 357 -0.171842 36 C d -1 - 515 -0.171842 49 C d -1 529 0.171842 50 C d -1 - - Vector 528 Occ=0.000000D+00 E= 1.385190D+00 Symmetry=b3u - MO Center= 6.4D-12, -1.9D-15, 8.5D-12, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 99 1.251818 11 N px 765 1.251818 74 N px - 178 1.120804 20 N py 192 -1.120804 21 N py - 674 -1.120804 64 N py 688 1.120804 65 N py - 168 -1.039268 18 H s 170 -1.039268 19 H s - 696 1.039268 66 H s 698 1.039268 67 H s - - Vector 529 Occ=0.000000D+00 E= 1.387734D+00 Symmetry=au - MO Center= 5.4D-14, 1.2D-09, 2.2D-20, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 183 -0.170114 20 N d 1 197 0.170114 21 N d 1 - 679 -0.170114 64 N d 1 693 0.170114 65 N d 1 - 123 0.161301 14 C d 1 137 -0.161301 15 C d 1 - 739 0.161301 70 C d 1 753 -0.161301 71 C d 1 - 239 0.132342 24 C d 1 253 -0.132342 25 C d 1 - - Vector 530 Occ=0.000000D+00 E= 1.387741D+00 Symmetry=b3g - MO Center= 2.7D-13, 1.0D-09, 9.4D-15, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 183 -0.170101 20 N d 1 197 0.170101 21 N d 1 - 679 0.170101 64 N d 1 693 -0.170101 65 N d 1 - 123 0.161294 14 C d 1 137 -0.161294 15 C d 1 - 739 -0.161294 70 C d 1 753 0.161294 71 C d 1 - 239 0.132365 24 C d 1 253 -0.132365 25 C d 1 - - Vector 531 Occ=0.000000D+00 E= 1.390416D+00 Symmetry=ag - MO Center= -1.3D-12, -2.2D-12, -6.6D-13, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 99 1.268398 11 N px 765 -1.268398 74 N px - 178 1.146041 20 N py 192 -1.146041 21 N py - 674 1.146041 64 N py 688 -1.146041 65 N py - 265 -1.090721 28 N px 599 1.090721 57 N px - 168 -1.054845 18 H s 170 -1.054845 19 H s - - Vector 532 Occ=0.000000D+00 E= 1.404911D+00 Symmetry=b1g - MO Center= 1.5D-12, 3.9D-13, -3.8D-13, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 3.246764 7 C py 58 3.246764 8 C py - 808 -3.246764 77 C py 822 -3.246764 78 C py - 117 -2.803006 14 C px 131 2.803006 15 C px - 733 -2.803006 70 C px 747 2.803006 71 C px - 233 -2.302728 24 C px 247 2.302728 25 C px - - Vector 533 Occ=0.000000D+00 E= 1.407322D+00 Symmetry=b3u - MO Center= -3.6D-12, 9.0D-15, 8.8D-13, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 2.003762 35 C s 352 2.003762 36 C s - 510 -2.003762 49 C s 524 -2.003762 50 C s - 367 1.817371 37 N px 381 1.817371 38 N px - 483 1.817371 47 N px 497 1.817371 48 N px - 340 -1.418591 35 C py 354 1.418591 36 C py - - Vector 534 Occ=0.000000D+00 E= 1.407475D+00 Symmetry=b2u - MO Center= 3.3D-14, -2.9D-13, 4.8D-14, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 3.493386 7 C py 58 3.493386 8 C py - 808 3.493386 77 C py 822 3.493386 78 C py - 117 -3.068757 14 C px 131 3.068757 15 C px - 733 3.068757 70 C px 747 -3.068757 71 C px - 233 -2.745617 24 C px 247 2.745617 25 C px - - Vector 535 Occ=0.000000D+00 E= 1.413694D+00 Symmetry=b1g - MO Center= 2.3D-12, 1.6D-12, -4.8D-13, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 308 3.448683 31 C py 322 3.448683 32 C py - 544 -3.448683 53 C py 558 -3.448683 54 C py - 340 -2.647550 35 C py 354 -2.647550 36 C py - 512 2.647550 49 C py 526 2.647550 50 C py - 266 2.389620 28 N py 600 -2.389620 57 N py - - Vector 536 Occ=0.000000D+00 E= 1.419693D+00 Symmetry=b1u - MO Center= 2.9D-07, -9.1D-10, -1.9D-12, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 267 0.167375 28 N pz 601 0.167375 57 N pz - 309 -0.152298 31 C pz 323 -0.152298 32 C pz - 545 -0.152298 53 C pz 559 -0.152298 54 C pz - 345 0.148418 35 C d 1 359 0.148418 36 C d 1 - 517 -0.148418 49 C d 1 531 -0.148418 50 C d 1 - - Vector 537 Occ=0.000000D+00 E= 1.419804D+00 Symmetry=b2u - MO Center= 5.1D-14, 2.9D-12, -6.0D-14, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 340 -3.187894 35 C py 354 -3.187894 36 C py - 512 -3.187894 49 C py 526 -3.187894 50 C py - 308 3.093810 31 C py 322 3.093810 32 C py - 544 3.093810 53 C py 558 3.093810 54 C py - 266 2.174323 28 N py 600 2.174323 57 N py - - Vector 538 Occ=0.000000D+00 E= 1.421065D+00 Symmetry=b2g - MO Center= -2.9D-07, -8.1D-10, -6.6D-13, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 267 0.154095 28 N pz 601 -0.154095 57 N pz - 345 0.149300 35 C d 1 359 0.149300 36 C d 1 - 517 0.149300 49 C d 1 531 0.149300 50 C d 1 - 313 -0.143426 31 C d 1 327 -0.143426 32 C d 1 - 549 -0.143426 53 C d 1 563 -0.143426 54 C d 1 - - Vector 539 Occ=0.000000D+00 E= 1.429162D+00 Symmetry=b3g - MO Center= 5.6D-08, 5.9D-10, 1.9D-13, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 341 0.245627 35 C pz 355 -0.245627 36 C pz - 513 0.245627 49 C pz 527 -0.245627 50 C pz - 313 0.244400 31 C d 1 327 -0.244400 32 C d 1 - 549 -0.244400 53 C d 1 563 0.244400 54 C d 1 - 345 -0.228960 35 C d 1 359 0.228960 36 C d 1 - - Vector 540 Occ=0.000000D+00 E= 1.433299D+00 Symmetry=ag - MO Center= -1.9D-12, 1.5D-13, 2.0D-12, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 117 -2.146564 14 C px 131 -2.146564 15 C px - 733 2.146564 70 C px 747 2.146564 71 C px - 233 -2.123934 24 C px 247 -2.123934 25 C px - 617 2.123934 60 C px 631 2.123934 61 C px - 280 -2.027204 29 C py 294 2.027204 30 C py - - Vector 541 Occ=0.000000D+00 E= 1.434406D+00 Symmetry=au - MO Center= -5.6D-08, 5.2D-10, -9.1D-21, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 341 0.300474 35 C pz 355 -0.300474 36 C pz - 513 -0.300474 49 C pz 527 0.300474 50 C pz - 313 0.246293 31 C d 1 327 -0.246293 32 C d 1 - 549 0.246293 53 C d 1 563 -0.246293 54 C d 1 - 345 -0.235638 35 C d 1 359 0.235638 36 C d 1 - - Vector 542 Occ=0.000000D+00 E= 1.434585D+00 Symmetry=b3u - MO Center= -1.9D-12, -1.2D-14, 1.5D-12, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 2.357634 24 C px 247 2.357634 25 C px - 617 2.357634 60 C px 631 2.357634 61 C px - 306 -2.022600 31 C s 320 -2.022600 32 C s - 542 2.022600 53 C s 556 2.022600 54 C s - 280 1.711984 29 C py 294 -1.711984 30 C py - - Vector 543 Occ=0.000000D+00 E= 1.442251D+00 Symmetry=ag - MO Center= -2.3D-12, -1.2D-12, 5.9D-13, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 -2.205704 35 C s 352 -2.205704 36 C s - 510 -2.205704 49 C s 524 -2.205704 50 C s - 278 2.078702 29 C s 292 2.078702 30 C s - 570 2.078702 55 C s 584 2.078702 56 C s - 307 1.785767 31 C px 321 1.785767 32 C px - - Vector 544 Occ=0.000000D+00 E= 1.460640D+00 Symmetry=b3g - MO Center= 1.4D-13, 4.0D-10, -9.8D-14, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.219651 14 C d -1 135 0.219651 15 C d -1 - 737 0.219651 70 C d -1 751 0.219651 71 C d -1 - 151 -0.176637 16 C d 1 165 0.176637 17 C d 1 - 711 0.176637 68 C d 1 725 -0.176637 69 C d 1 - 211 0.163329 22 C d 1 225 -0.163329 23 C d 1 - - Vector 545 Occ=0.000000D+00 E= 1.460658D+00 Symmetry=au - MO Center= 1.5D-11, 4.2D-10, -6.1D-21, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.219525 14 C d -1 135 0.219525 15 C d -1 - 737 -0.219525 70 C d -1 751 -0.219525 71 C d -1 - 151 -0.176352 16 C d 1 165 0.176352 17 C d 1 - 711 -0.176352 68 C d 1 725 0.176352 69 C d 1 - 211 0.163011 22 C d 1 225 -0.163011 23 C d 1 - - Vector 546 Occ=0.000000D+00 E= 1.462259D+00 Symmetry=au - MO Center= 2.9D-09, -8.8D-10, -9.2D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 431 0.306042 42 C d 1 445 -0.306042 43 C d 1 - 401 -0.272438 39 C d 1 415 0.272438 40 C d 1 - 461 -0.272438 45 C d 1 475 0.272438 46 C d 1 - 371 -0.185045 37 N d -1 385 -0.185045 38 N d -1 - 487 0.185045 47 N d -1 501 0.185045 48 N d -1 - - Vector 547 Occ=0.000000D+00 E= 1.463878D+00 Symmetry=b1u - MO Center= -1.9D-10, 2.1D-11, -1.5D-14, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 237 0.230161 24 C d -1 251 -0.230161 25 C d -1 - 621 0.230161 60 C d -1 635 -0.230161 61 C d -1 - 183 -0.204584 20 N d 1 197 -0.204584 21 N d 1 - 679 0.204584 64 N d 1 693 0.204584 65 N d 1 - 121 -0.160630 14 C d -1 135 0.160630 15 C d -1 - - Vector 548 Occ=0.000000D+00 E= 1.464434D+00 Symmetry=b1g - MO Center= 1.2D-12, 5.7D-12, -6.6D-15, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 1.770354 7 C px 57 -1.770354 8 C px - 807 1.770354 77 C px 821 -1.770354 78 C px - 71 -1.503461 9 C px 85 1.503461 10 C px - 779 -1.503461 75 C px 793 1.503461 76 C px - 234 -1.492915 24 C py 248 -1.492915 25 C py - - Vector 549 Occ=0.000000D+00 E= 1.464462D+00 Symmetry=b2g - MO Center= -2.7D-11, 9.7D-10, -6.1D-14, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 237 0.229124 24 C d -1 251 -0.229124 25 C d -1 - 621 -0.229124 60 C d -1 635 0.229124 61 C d -1 - 183 -0.203545 20 N d 1 197 -0.203545 21 N d 1 - 679 -0.203545 64 N d 1 693 -0.203545 65 N d 1 - 121 -0.177074 14 C d -1 135 0.177074 15 C d -1 - - Vector 550 Occ=0.000000D+00 E= 1.465052D+00 Symmetry=b2u - MO Center= 4.5D-14, 2.1D-12, -2.3D-13, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 1.708665 7 C px 57 -1.708665 8 C px - 807 -1.708665 77 C px 821 1.708665 78 C px - 234 -1.514222 24 C py 248 -1.514222 25 C py - 618 -1.514222 60 C py 632 -1.514222 61 C py - 71 -1.473537 9 C px 85 1.473537 10 C px - - Vector 551 Occ=0.000000D+00 E= 1.467575D+00 Symmetry=b3g - MO Center= -2.1D-09, -3.2D-11, -3.7D-14, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 237 0.249138 24 C d -1 251 0.249138 25 C d -1 - 621 0.249138 60 C d -1 635 0.249138 61 C d -1 - 209 -0.167009 22 C d -1 223 -0.167009 23 C d -1 - 649 -0.167009 62 C d -1 663 -0.167009 63 C d -1 - 119 0.165618 14 C pz 133 -0.165618 15 C pz - - Vector 552 Occ=0.000000D+00 E= 1.467592D+00 Symmetry=b3u - MO Center= -3.1D-12, -1.6D-14, 8.1D-13, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 2.738611 35 C px 353 2.738611 36 C px - 511 2.738611 49 C px 525 2.738611 50 C px - 308 2.441415 31 C py 322 -2.441415 32 C py - 544 -2.441415 53 C py 558 2.441415 54 C py - 278 2.373226 29 C s 292 2.373226 30 C s - - Vector 553 Occ=0.000000D+00 E= 1.467687D+00 Symmetry=au - MO Center= 2.6D-11, -3.2D-11, 1.8D-20, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 237 0.246080 24 C d -1 251 0.246080 25 C d -1 - 621 -0.246080 60 C d -1 635 -0.246080 61 C d -1 - 209 -0.164767 22 C d -1 223 -0.164767 23 C d -1 - 649 0.164767 62 C d -1 663 0.164767 63 C d -1 - 119 0.163279 14 C pz 133 -0.163279 15 C pz - - Vector 554 Occ=0.000000D+00 E= 1.469847D+00 Symmetry=b1u - MO Center= 1.8D-10, 2.2D-11, 4.0D-15, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 267 0.173181 28 N pz 601 0.173181 57 N pz - 309 -0.149464 31 C pz 323 -0.149464 32 C pz - 545 -0.149464 53 C pz 559 -0.149464 54 C pz - 211 0.138349 22 C d 1 225 0.138349 23 C d 1 - 651 -0.138349 62 C d 1 665 -0.138349 63 C d 1 - - Vector 555 Occ=0.000000D+00 E= 1.470704D+00 Symmetry=b2g - MO Center= 2.2D-10, 1.1D-11, 5.8D-14, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 267 0.186271 28 N pz 601 -0.186271 57 N pz - 309 -0.159390 31 C pz 323 -0.159390 32 C pz - 545 0.159390 53 C pz 559 0.159390 54 C pz - 211 0.144977 22 C d 1 225 0.144977 23 C d 1 - 651 0.144977 62 C d 1 665 0.144977 63 C d 1 - - Vector 556 Occ=0.000000D+00 E= 1.477205D+00 Symmetry=b3u - MO Center= 9.5D-12, -2.5D-14, 2.1D-12, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 2.513419 31 C s 320 2.513419 32 C s - 542 -2.513419 53 C s 556 -2.513419 54 C s - 338 -1.855632 35 C s 352 -1.855632 36 C s - 510 1.855632 49 C s 524 1.855632 50 C s - 394 1.561111 39 C s 408 1.561111 40 C s - - Vector 557 Occ=0.000000D+00 E= 1.479140D+00 Symmetry=ag - MO Center= -5.8D-12, -1.4D-12, 2.3D-13, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 1.700702 31 C s 320 1.700702 32 C s - 542 1.700702 53 C s 556 1.700702 54 C s - 338 -1.669490 35 C s 352 -1.669490 36 C s - 510 -1.669490 49 C s 524 -1.669490 50 C s - 426 1.642030 42 C py 440 -1.642030 43 C py - - Vector 558 Occ=0.000000D+00 E= 1.483633D+00 Symmetry=b1u - MO Center= -3.6D-11, 1.9D-11, -1.5D-13, r^2= 9.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 101 0.211194 11 N pz 767 0.211194 74 N pz - 151 -0.184024 16 C d 1 165 -0.184024 17 C d 1 - 711 0.184024 68 C d 1 725 0.184024 69 C d 1 - 45 -0.178400 7 C pz 59 -0.178400 8 C pz - 809 -0.178400 77 C pz 823 -0.178400 78 C pz - - Vector 559 Occ=0.000000D+00 E= 1.483767D+00 Symmetry=b2g - MO Center= -2.9D-11, 2.9D-11, 1.0D-13, r^2= 9.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 101 0.210013 11 N pz 767 -0.210013 74 N pz - 151 -0.187994 16 C d 1 165 -0.187994 17 C d 1 - 711 -0.187994 68 C d 1 725 -0.187994 69 C d 1 - 45 -0.177316 7 C pz 59 -0.177316 8 C pz - 809 0.177316 77 C pz 823 0.177316 78 C pz - - Vector 560 Occ=0.000000D+00 E= 1.490088D+00 Symmetry=b3g - MO Center= -1.7D-11, -3.7D-11, -1.3D-14, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.271332 7 C d 1 63 -0.271332 8 C d 1 - 813 -0.271332 77 C d 1 827 0.271332 78 C d 1 - 103 0.236310 11 N d -1 769 0.236310 74 N d -1 - 17 -0.190206 3 C d 1 31 0.190206 4 C d 1 - 845 0.190206 81 C d 1 859 -0.190206 82 C d 1 - - Vector 561 Occ=0.000000D+00 E= 1.490092D+00 Symmetry=au - MO Center= 3.7D-13, -4.8D-11, 5.8D-20, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.271477 7 C d 1 63 -0.271477 8 C d 1 - 813 0.271477 77 C d 1 827 -0.271477 78 C d 1 - 103 0.236353 11 N d -1 769 -0.236353 74 N d -1 - 17 -0.190330 3 C d 1 31 0.190330 4 C d 1 - 845 -0.190330 81 C d 1 859 0.190330 82 C d 1 - - Vector 562 Occ=0.000000D+00 E= 1.498138D+00 Symmetry=b3g - MO Center= -5.2D-10, -2.9D-08, 3.6D-14, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 429 0.356844 42 C d -1 443 0.356844 43 C d -1 - 401 -0.256686 39 C d 1 415 0.256686 40 C d 1 - 461 0.256686 45 C d 1 475 -0.256686 46 C d 1 - 371 -0.197795 37 N d -1 385 -0.197795 38 N d -1 - 487 -0.197795 47 N d -1 501 -0.197795 48 N d -1 - - Vector 563 Occ=0.000000D+00 E= 1.498655D+00 Symmetry=b1u - MO Center= 1.0D-09, 2.9D-08, 4.3D-13, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 429 0.319552 42 C d -1 443 -0.319552 43 C d -1 - 401 -0.252553 39 C d 1 415 -0.252553 40 C d 1 - 461 0.252553 45 C d 1 475 0.252553 46 C d 1 - 343 0.196162 35 C d -1 357 -0.196162 36 C d -1 - 515 0.196162 49 C d -1 529 -0.196162 50 C d -1 - - Vector 564 Occ=0.000000D+00 E= 1.511084D+00 Symmetry=b1u - MO Center= 7.5D-12, 2.1D-12, -7.2D-15, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.311305 3 C d -1 29 -0.311305 4 C d -1 - 843 0.311305 81 C d -1 857 -0.311305 82 C d -1 - 105 0.163813 11 N d 1 771 -0.163813 74 N d 1 - 47 0.120549 7 C d -1 61 -0.120549 8 C d -1 - 811 0.120549 77 C d -1 825 -0.120549 78 C d -1 - - Vector 565 Occ=0.000000D+00 E= 1.511129D+00 Symmetry=b2g - MO Center= 1.3D-10, 3.4D-12, 1.0D-14, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.310813 3 C d -1 29 -0.310813 4 C d -1 - 843 -0.310813 81 C d -1 857 0.310813 82 C d -1 - 105 0.163491 11 N d 1 771 0.163491 74 N d 1 - 47 0.120406 7 C d -1 61 -0.120406 8 C d -1 - 811 -0.120406 77 C d -1 825 0.120406 78 C d -1 - - Vector 566 Occ=0.000000D+00 E= 1.520566D+00 Symmetry=au - MO Center= -1.9D-10, -5.8D-11, 2.3D-21, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 0.180535 28 N d -1 603 -0.180535 57 N d -1 - 311 -0.169776 31 C d -1 325 -0.169776 32 C d -1 - 547 0.169776 53 C d -1 561 0.169776 54 C d -1 - 75 0.158370 9 C d -1 89 0.158370 10 C d -1 - 783 -0.158370 75 C d -1 797 -0.158370 76 C d -1 - - Vector 567 Occ=0.000000D+00 E= 1.520657D+00 Symmetry=b3g - MO Center= -1.1D-11, -5.6D-11, -2.5D-14, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 0.178353 28 N d -1 603 0.178353 57 N d -1 - 311 -0.169128 31 C d -1 325 -0.169128 32 C d -1 - 547 -0.169128 53 C d -1 561 -0.169128 54 C d -1 - 75 0.158155 9 C d -1 89 0.158155 10 C d -1 - 783 0.158155 75 C d -1 797 0.158155 76 C d -1 - - Vector 568 Occ=0.000000D+00 E= 1.539375D+00 Symmetry=b1g - MO Center= 3.2D-07, 1.1D-08, -4.1D-12, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 168 1.861314 18 H s 170 -1.861314 19 H s - 696 -1.861314 66 H s 698 1.861314 67 H s - 178 -1.644255 20 N py 192 -1.644255 21 N py - 674 1.644255 64 N py 688 1.644255 65 N py - 176 1.325991 20 N s 190 -1.325991 21 N s - - Vector 569 Occ=0.000000D+00 E= 1.539943D+00 Symmetry=b2u - MO Center= -3.2D-07, 3.9D-13, -3.9D-14, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 168 1.961112 18 H s 170 -1.961112 19 H s - 696 1.961112 66 H s 698 -1.961112 67 H s - 178 -1.783095 20 N py 192 -1.783095 21 N py - 674 -1.783095 64 N py 688 -1.783095 65 N py - 176 1.377681 20 N s 190 -1.377681 21 N s - - Vector 570 Occ=0.000000D+00 E= 1.541774D+00 Symmetry=b3u - MO Center= 2.7D-12, -1.1D-08, 7.2D-13, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.797590 29 C s 292 2.797590 30 C s - 570 -2.797590 55 C s 584 -2.797590 56 C s - 232 -1.896125 24 C s 246 -1.896126 25 C s - 616 1.896125 60 C s 630 1.896126 61 C s - 70 1.667127 9 C s 84 1.667127 10 C s - - Vector 571 Occ=0.000000D+00 E= 1.542882D+00 Symmetry=b2g - MO Center= 1.3D-08, -1.4D-10, -2.2D-12, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 343 0.240326 35 C d -1 357 -0.240326 36 C d -1 - 515 -0.240326 49 C d -1 529 0.240326 50 C d -1 - 271 -0.170101 28 N d 1 605 -0.170101 57 N d 1 - 399 0.166492 39 C d -1 413 -0.166492 40 C d -1 - 459 -0.166492 45 C d -1 473 0.166492 46 C d -1 - - Vector 572 Occ=0.000000D+00 E= 1.543133D+00 Symmetry=ag - MO Center= 3.8D-12, -4.9D-12, -1.1D-12, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.203714 29 C s 292 2.203714 30 C s - 570 2.203714 55 C s 584 2.203714 56 C s - 70 1.879777 9 C s 84 1.879777 10 C s - 778 1.879777 75 C s 792 1.879777 76 C s - 232 -1.659023 24 C s 246 -1.659023 25 C s - - Vector 573 Occ=0.000000D+00 E= 1.553314D+00 Symmetry=b1g - MO Center= 7.9D-12, -4.5D-12, -3.2D-14, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 395 2.920157 39 C px 409 -2.920157 40 C px - 455 2.920157 45 C px 469 -2.920157 46 C px - 278 2.675757 29 C s 292 -2.675757 30 C s - 570 -2.675757 55 C s 584 2.675757 56 C s - 394 1.866503 39 C s 408 -1.866503 40 C s - - Vector 574 Occ=0.000000D+00 E= 1.554326D+00 Symmetry=b1u - MO Center= -4.4D-09, -4.7D-10, -5.7D-13, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 0.277343 28 N d 1 605 -0.277343 57 N d 1 - 311 -0.180811 31 C d -1 325 0.180811 32 C d -1 - 547 -0.180811 53 C d -1 561 0.180811 54 C d -1 - 399 -0.176848 39 C d -1 413 0.176848 40 C d -1 - 459 -0.176848 45 C d -1 473 0.176848 46 C d -1 - - Vector 575 Occ=0.000000D+00 E= 1.570373D+00 Symmetry=b2g - MO Center= -3.7D-09, -4.2D-09, 4.2D-13, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 0.262408 28 N d 1 605 0.262408 57 N d 1 - 371 -0.168368 37 N d -1 385 0.168368 38 N d -1 - 487 0.168368 47 N d -1 501 -0.168368 48 N d -1 - 311 -0.163357 31 C d -1 325 0.163357 32 C d -1 - 547 0.163357 53 C d -1 561 -0.163357 54 C d -1 - - Vector 576 Occ=0.000000D+00 E= 1.571618D+00 Symmetry=au - MO Center= -9.4D-12, 4.2D-09, -9.9D-14, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.169963 7 C d -1 61 0.169963 8 C d -1 - 811 -0.169963 77 C d -1 825 -0.169963 78 C d -1 - 75 -0.167360 9 C d -1 89 -0.167360 10 C d -1 - 783 0.167360 75 C d -1 797 0.167360 76 C d -1 - 103 -0.159599 11 N d -1 769 0.159599 74 N d -1 - - Vector 577 Occ=0.000000D+00 E= 1.571633D+00 Symmetry=b3g - MO Center= -2.1D-13, 4.2D-10, 2.3D-14, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.169900 7 C d -1 61 0.169900 8 C d -1 - 811 0.169900 77 C d -1 825 0.169900 78 C d -1 - 75 -0.167296 9 C d -1 89 -0.167296 10 C d -1 - 783 -0.167296 75 C d -1 797 -0.167296 76 C d -1 - 103 -0.159550 11 N d -1 769 -0.159550 74 N d -1 - - Vector 578 Occ=0.000000D+00 E= 1.584024D+00 Symmetry=b1g - MO Center= -1.6D-12, 2.5D-13, 2.4D-14, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 -4.659021 29 C s 292 4.659021 30 C s - 570 4.659021 55 C s 584 -4.659021 56 C s - 70 4.330053 9 C s 84 -4.330053 10 C s - 778 -4.330053 75 C s 792 4.330053 76 C s - 232 3.350738 24 C s 246 -3.350738 25 C s - - Vector 579 Occ=0.000000D+00 E= 1.585280D+00 Symmetry=b2u - MO Center= 8.7D-11, -8.0D-13, -3.1D-13, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 3.303346 14 C s 130 -3.303346 15 C s - 732 3.303346 70 C s 746 -3.303346 71 C s - 70 -2.794926 9 C s 84 2.794926 10 C s - 778 -2.794926 75 C s 792 2.794926 76 C s - 232 -2.625976 24 C s 246 2.625976 25 C s - - Vector 580 Occ=0.000000D+00 E= 1.590935D+00 Symmetry=b1u - MO Center= -6.0D-09, -1.4D-10, -5.1D-12, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 399 0.286545 39 C d -1 413 -0.286545 40 C d -1 - 459 0.286545 45 C d -1 473 -0.286545 46 C d -1 - 343 0.160802 35 C d -1 357 -0.160802 36 C d -1 - 429 -0.161513 42 C d -1 443 0.161513 43 C d -1 - 515 0.160802 49 C d -1 529 -0.160802 50 C d -1 - - Vector 581 Occ=0.000000D+00 E= 1.594637D+00 Symmetry=b2u - MO Center= 9.8D-12, 5.2D-12, -2.2D-13, r^2= 8.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 5.621970 9 C s 84 -5.621970 10 C s - 778 5.621970 75 C s 792 -5.621970 76 C s - 42 -3.768655 7 C s 56 3.768655 8 C s - 806 -3.768655 77 C s 820 3.768655 78 C s - 278 -3.561054 29 C s 292 3.561054 30 C s - - Vector 582 Occ=0.000000D+00 E= 1.596517D+00 Symmetry=ag - MO Center= 6.7D-12, 3.5D-12, 7.3D-12, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 -3.487207 29 C s 292 -3.487207 30 C s - 570 -3.487207 55 C s 584 -3.487207 56 C s - 70 3.341487 9 C s 84 3.341487 10 C s - 778 3.341487 75 C s 792 3.341487 76 C s - 116 -2.760517 14 C s 130 -2.760517 15 C s - - Vector 583 Occ=0.000000D+00 E= 1.597662D+00 Symmetry=b1g - MO Center= -3.4D-13, 1.1D-11, 3.9D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 4.419048 9 C s 84 -4.419048 10 C s - 778 -4.419048 75 C s 792 4.419048 76 C s - 42 -3.953729 7 C s 56 3.953729 8 C s - 806 3.953729 77 C s 820 -3.953729 78 C s - 44 2.477468 7 C py 58 2.477468 8 C py - - Vector 584 Occ=0.000000D+00 E= 1.600055D+00 Symmetry=b3u - MO Center= 1.2D-12, -3.9D-10, 9.4D-13, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 3.762256 9 C s 84 3.762256 10 C s - 778 -3.762256 75 C s 792 -3.762256 76 C s - 278 -3.277278 29 C s 292 -3.277278 30 C s - 570 3.277278 55 C s 584 3.277278 56 C s - 116 -3.170011 14 C s 130 -3.170011 15 C s - - Vector 585 Occ=0.000000D+00 E= 1.604783D+00 Symmetry=b2u - MO Center= -1.2D-09, -1.3D-12, -2.4D-13, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 4.161384 29 C s 292 -4.161384 30 C s - 570 4.161384 55 C s 584 -4.161384 56 C s - 232 -2.472188 24 C s 246 2.472188 25 C s - 616 -2.472188 60 C s 630 2.472188 61 C s - 307 2.288458 31 C px 321 -2.288458 32 C px - - Vector 586 Occ=0.000000D+00 E= 1.616779D+00 Symmetry=b2g - MO Center= -1.2D-11, -3.2D-14, 2.6D-13, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 181 0.204291 20 N d -1 195 -0.204291 21 N d -1 - 677 -0.204291 64 N d -1 691 0.204291 65 N d -1 - 149 0.162924 16 C d -1 163 -0.162924 17 C d -1 - 709 -0.162924 68 C d -1 723 0.162924 69 C d -1 - 151 -0.159634 16 C d 1 165 -0.159634 17 C d 1 - - Vector 587 Occ=0.000000D+00 E= 1.617332D+00 Symmetry=b1u - MO Center= 2.5D-10, -9.3D-13, -1.9D-15, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 181 0.200650 20 N d -1 195 -0.200650 21 N d -1 - 677 0.200650 64 N d -1 691 -0.200650 65 N d -1 - 149 0.159356 16 C d -1 163 -0.159356 17 C d -1 - 709 0.159356 68 C d -1 723 -0.159356 69 C d -1 - 151 -0.155649 16 C d 1 165 -0.155649 17 C d 1 - - Vector 588 Occ=0.000000D+00 E= 1.623511D+00 Symmetry=au - MO Center= 1.9D-12, 3.5D-11, 5.2D-12, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 181 0.238560 20 N d -1 195 0.238560 21 N d -1 - 677 -0.238560 64 N d -1 691 -0.238560 65 N d -1 - 211 0.168687 22 C d 1 225 -0.168687 23 C d 1 - 651 0.168687 62 C d 1 665 -0.168687 63 C d 1 - 151 -0.167522 16 C d 1 165 0.167522 17 C d 1 - - Vector 589 Occ=0.000000D+00 E= 1.623513D+00 Symmetry=b3g - MO Center= -1.4D-12, 9.8D-11, -4.5D-14, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 181 0.238568 20 N d -1 195 0.238568 21 N d -1 - 677 0.238568 64 N d -1 691 0.238568 65 N d -1 - 211 0.168685 22 C d 1 225 -0.168685 23 C d 1 - 651 -0.168685 62 C d 1 665 0.168685 63 C d 1 - 151 -0.167523 16 C d 1 165 0.167523 17 C d 1 - - Vector 590 Occ=0.000000D+00 E= 1.625044D+00 Symmetry=b1g - MO Center= 4.0D-12, -5.1D-12, 4.7D-13, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 3.933663 39 C py 410 3.933663 40 C py - 456 -3.933663 45 C py 470 -3.933663 46 C py - 395 2.924576 39 C px 409 -2.924576 40 C px - 455 2.924576 45 C px 469 -2.924576 46 C px - 307 -2.441547 31 C px 321 2.441547 32 C px - - Vector 591 Occ=0.000000D+00 E= 1.636634D+00 Symmetry=ag - MO Center= 2.4D-11, 2.2D-12, 4.6D-13, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 5.867320 42 C s 438 5.867320 43 C s - 394 -3.578816 39 C s 408 -3.578816 40 C s - 454 -3.578816 45 C s 468 -3.578816 46 C s - 426 2.392721 42 C py 440 -2.392721 43 C py - 70 -1.913166 9 C s 84 -1.913166 10 C s - - Vector 592 Occ=0.000000D+00 E= 1.637811D+00 Symmetry=b2g - MO Center= -3.9D-11, 7.7D-13, 5.5D-14, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 0.291858 11 N d 1 771 0.291858 74 N d 1 - 15 -0.210275 3 C d -1 29 0.210275 4 C d -1 - 843 0.210275 81 C d -1 857 -0.210275 82 C d -1 - 17 0.196825 3 C d 1 31 0.196825 4 C d 1 - 845 0.196825 81 C d 1 859 0.196825 82 C d 1 - - Vector 593 Occ=0.000000D+00 E= 1.637816D+00 Symmetry=b1u - MO Center= -3.7D-11, -3.5D-14, 3.3D-14, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 0.291651 11 N d 1 771 -0.291651 74 N d 1 - 15 -0.210116 3 C d -1 29 0.210116 4 C d -1 - 843 -0.210116 81 C d -1 857 0.210116 82 C d -1 - 17 0.196636 3 C d 1 31 0.196636 4 C d 1 - 845 -0.196636 81 C d 1 859 -0.196636 82 C d 1 - - Vector 594 Occ=0.000000D+00 E= 1.675538D+00 Symmetry=b3u - MO Center= -8.0D-12, -6.5D-12, 7.0D-13, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 3.567500 9 C s 84 3.567500 10 C s - 778 -3.567500 75 C s 792 -3.567500 76 C s - 117 2.036067 14 C px 131 2.036067 15 C px - 733 2.036067 70 C px 747 2.036067 71 C px - 366 1.944588 37 N s 380 1.944588 38 N s - - Vector 595 Occ=0.000000D+00 E= 1.678202D+00 Symmetry=ag - MO Center= -9.0D-12, 5.5D-12, -9.6D-13, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 3.588358 9 C s 84 3.588358 10 C s - 778 3.588358 75 C s 792 3.588358 76 C s - 117 2.006211 14 C px 131 2.006211 15 C px - 733 -2.006211 70 C px 747 -2.006211 71 C px - 118 -1.736010 14 C py 132 1.736010 15 C py - - Vector 596 Occ=0.000000D+00 E= 1.687837D+00 Symmetry=b1g - MO Center= 3.6D-12, 1.9D-12, -2.9D-13, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 4.045070 9 C s 84 -4.045070 10 C s - 778 -4.045070 75 C s 792 4.045070 76 C s - 117 2.916565 14 C px 131 -2.916565 15 C px - 733 2.916565 70 C px 747 -2.916565 71 C px - 233 -2.134869 24 C px 247 2.134869 25 C px - - Vector 597 Occ=0.000000D+00 E= 1.689183D+00 Symmetry=b2u - MO Center= 1.4D-10, -3.3D-12, 4.8D-14, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 3.575995 9 C s 84 -3.575995 10 C s - 778 3.575995 75 C s 792 -3.575995 76 C s - 117 2.598277 14 C px 131 -2.598277 15 C px - 733 -2.598277 70 C px 747 2.598277 71 C px - 233 -2.493926 24 C px 247 2.493926 25 C px - - Vector 598 Occ=0.000000D+00 E= 1.700963D+00 Symmetry=b3u - MO Center= -2.7D-12, -3.2D-11, 4.3D-13, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.151675 29 C s 292 2.151675 30 C s - 570 -2.151675 55 C s 584 -2.151675 56 C s - 366 -1.751819 37 N s 380 -1.751819 38 N s - 482 1.751819 47 N s 496 1.751819 48 N s - 233 -1.386891 24 C px 234 -1.382184 24 C py - - Vector 599 Occ=0.000000D+00 E= 1.728042D+00 Symmetry=ag - MO Center= 1.5D-11, 3.3D-12, -9.5D-13, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.646216 42 C s 438 1.646216 43 C s - 176 1.526815 20 N s 190 1.526815 21 N s - 672 1.526815 64 N s 686 1.526815 65 N s - 366 -1.352015 37 N s 380 -1.352015 38 N s - 482 -1.352015 47 N s 496 -1.352015 48 N s - - Vector 600 Occ=0.000000D+00 E= 1.732175D+00 Symmetry=b2u - MO Center= 2.0D-10, -1.6D-12, 4.1D-13, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 5.050655 3 C s 24 -5.050655 4 C s - 838 5.050655 81 C s 852 -5.050655 82 C s - 144 4.875090 16 C s 158 -4.875090 17 C s - 704 4.875090 68 C s 718 -4.875090 69 C s - 204 -4.634687 22 C s 218 4.634687 23 C s - - Vector 601 Occ=0.000000D+00 E= 1.736344D+00 Symmetry=b1g - MO Center= 3.9D-12, 7.6D-12, 1.1D-13, r^2= 9.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 5.615129 3 C s 24 -5.615129 4 C s - 838 -5.615129 81 C s 852 5.615129 82 C s - 204 -4.762044 22 C s 218 4.762044 23 C s - 644 4.762044 62 C s 658 -4.762044 63 C s - 144 4.694279 16 C s 158 -4.694279 17 C s - - Vector 602 Occ=0.000000D+00 E= 1.745811D+00 Symmetry=b3u - MO Center= 2.9D-12, 2.8D-10, -1.6D-13, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 -3.600369 22 C s 218 -3.600369 23 C s - 644 3.600369 62 C s 658 3.600369 63 C s - 144 3.536682 16 C s 158 3.536682 17 C s - 704 -3.536682 68 C s 718 -3.536682 69 C s - 117 -2.497189 14 C px 131 -2.497189 15 C px - - Vector 603 Occ=0.000000D+00 E= 1.745990D+00 Symmetry=ag - MO Center= -3.2D-12, 3.3D-12, -6.1D-13, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 3.965083 16 C s 158 3.965083 17 C s - 704 3.965083 68 C s 718 3.965083 69 C s - 204 -3.832675 22 C s 218 -3.832675 23 C s - 644 -3.832675 62 C s 658 -3.832675 63 C s - 117 -2.498401 14 C px 131 -2.498401 15 C px - - Vector 604 Occ=0.000000D+00 E= 1.766482D+00 Symmetry=b3u - MO Center= 7.7D-13, 2.7D-10, 3.4D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 3.686646 16 C s 158 3.686646 17 C s - 704 -3.686646 68 C s 718 -3.686646 69 C s - 204 -3.412264 22 C s 218 -3.412264 23 C s - 644 3.412264 62 C s 658 3.412264 63 C s - 118 2.411648 14 C py 132 -2.411648 15 C py - - Vector 605 Occ=0.000000D+00 E= 1.773073D+00 Symmetry=ag - MO Center= -1.3D-11, -2.4D-12, 1.7D-13, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 -3.485341 22 C s 218 -3.485341 23 C s - 644 -3.485341 62 C s 658 -3.485341 63 C s - 144 3.303881 16 C s 158 3.303881 17 C s - 704 3.303881 68 C s 718 3.303881 69 C s - 424 3.118290 42 C s 438 3.118290 43 C s - - Vector 606 Occ=0.000000D+00 E= 1.779269D+00 Symmetry=b2u - MO Center= 5.9D-14, 1.1D-12, -7.4D-15, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 5.423489 3 C s 24 -5.423489 4 C s - 838 5.423489 81 C s 852 -5.423489 82 C s - 338 3.941367 35 C s 352 -3.941367 36 C s - 510 3.941367 49 C s 524 -3.941367 50 C s - 339 -2.763967 35 C px 353 2.763967 36 C px - - Vector 607 Occ=0.000000D+00 E= 1.788814D+00 Symmetry=b1g - MO Center= 1.9D-12, 7.2D-13, -7.6D-14, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.970006 3 C s 24 -4.970006 4 C s - 838 -4.970006 81 C s 852 4.970006 82 C s - 339 -3.289050 35 C px 353 3.289050 36 C px - 511 -3.289050 49 C px 525 3.289050 50 C px - 338 3.167749 35 C s 352 -3.167749 36 C s - - Vector 608 Occ=0.000000D+00 E= 1.800290D+00 Symmetry=b3u - MO Center= 2.7D-12, 4.0D-11, 7.7D-14, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 3.423823 28 N s 598 -3.423823 57 N s - 278 -2.421308 29 C s 292 -2.421308 30 C s - 570 2.421308 55 C s 584 2.421308 56 C s - 308 -2.317754 31 C py 322 2.317754 32 C py - 544 2.317754 53 C py 558 -2.317754 54 C py - - Vector 609 Occ=0.000000D+00 E= 1.804247D+00 Symmetry=ag - MO Center= -4.4D-13, 2.4D-11, 7.0D-14, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 2.958059 28 N s 598 2.958059 57 N s - 278 -2.868861 29 C s 292 -2.868861 30 C s - 570 -2.868861 55 C s 584 -2.868861 56 C s - 308 -2.618955 31 C py 322 2.618955 32 C py - 544 -2.618955 53 C py 558 2.618955 54 C py - - Vector 610 Occ=0.000000D+00 E= 1.808771D+00 Symmetry=b3u - MO Center= 6.4D-13, -6.0D-11, 2.3D-13, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.268239 11 N s 764 -3.268239 74 N s - 44 -2.649379 7 C py 58 2.649379 8 C py - 808 2.649379 77 C py 822 -2.649379 78 C py - 264 2.287305 28 N s 598 -2.287305 57 N s - 176 -2.146798 20 N s 190 -2.146798 21 N s - - Vector 611 Occ=0.000000D+00 E= 1.810778D+00 Symmetry=ag - MO Center= 1.3D-12, -8.7D-12, -1.6D-13, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.735384 11 N s 764 3.735384 74 N s - 264 3.024536 28 N s 598 3.024536 57 N s - 44 -2.606219 7 C py 58 2.606219 8 C py - 808 -2.606219 77 C py 822 2.606219 78 C py - 308 -2.190292 31 C py 322 2.190292 32 C py - - Vector 612 Occ=0.000000D+00 E= 1.816439D+00 Symmetry=ag - MO Center= 1.3D-08, -5.7D-09, 8.9D-15, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.777425 29 C s 292 2.777425 30 C s - 570 2.777425 55 C s 584 2.777425 56 C s - 424 2.386530 42 C s 438 2.386530 43 C s - 306 -2.343756 31 C s 320 -2.343756 32 C s - 542 -2.343756 53 C s 556 -2.343756 54 C s - - Vector 613 Occ=0.000000D+00 E= 1.828452D+00 Symmetry=b1g - MO Center= -3.2D-14, 1.2D-12, -2.9D-13, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 340 4.076526 35 C py 354 4.076526 36 C py - 512 -4.076526 49 C py 526 -4.076526 50 C py - 338 3.902290 35 C s 352 -3.902290 36 C s - 510 -3.902290 49 C s 524 3.902290 50 C s - 278 -3.501951 29 C s 292 3.501951 30 C s - - Vector 614 Occ=0.000000D+00 E= 1.831543D+00 Symmetry=b2u - MO Center= 1.5D-11, -6.8D-10, 1.4D-13, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 4.056536 20 N s 190 -4.056536 21 N s - 672 4.056536 64 N s 686 -4.056536 65 N s - 338 2.741717 35 C s 352 -2.741717 36 C s - 510 2.741717 49 C s 524 -2.741717 50 C s - 340 2.375941 35 C py 354 2.375941 36 C py - - Vector 615 Occ=0.000000D+00 E= 1.833563D+00 Symmetry=b3u - MO Center= -8.5D-09, 1.4D-12, 5.4D-13, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.299348 11 N s 764 -3.299348 74 N s - 144 2.864232 16 C s 158 2.864232 17 C s - 704 -2.864232 68 C s 718 -2.864232 69 C s - 204 -2.800667 22 C s 218 -2.800667 23 C s - 644 2.800667 62 C s 658 2.800667 63 C s - - Vector 616 Occ=0.000000D+00 E= 1.839950D+00 Symmetry=b1g - MO Center= -1.7D-11, 4.3D-12, -5.5D-14, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.185736 3 C s 24 -3.185736 4 C s - 838 -3.185736 81 C s 852 3.185736 82 C s - 278 3.134875 29 C s 292 -3.134875 30 C s - 570 -3.134875 55 C s 584 3.134875 56 C s - 340 -3.057820 35 C py 354 -3.057820 36 C py - - Vector 617 Occ=0.000000D+00 E= 1.843424D+00 Symmetry=b2u - MO Center= 9.8D-12, 6.2D-09, 1.5D-14, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 340 -3.929031 35 C py 354 -3.929031 36 C py - 512 -3.929031 49 C py 526 -3.929031 50 C py - 278 3.584096 29 C s 292 -3.584096 30 C s - 570 3.584096 55 C s 584 -3.584096 56 C s - 308 3.194799 31 C py 322 3.194800 32 C py - - Vector 618 Occ=0.000000D+00 E= 1.844787D+00 Symmetry=ag - MO Center= -1.8D-12, -6.7D-12, 3.9D-13, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 3.732916 28 N s 598 3.732916 57 N s - 98 -3.072429 11 N s 764 -3.072429 74 N s - 204 2.857828 22 C s 218 2.857828 23 C s - 644 2.857828 62 C s 658 2.857828 63 C s - 144 -2.805961 16 C s 158 -2.805961 17 C s - - Vector 619 Occ=0.000000D+00 E= 1.847112D+00 Symmetry=b3u - MO Center= -8.8D-09, 3.8D-12, -5.7D-14, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 2.539115 28 N s 598 -2.539115 57 N s - 232 -2.150961 24 C s 246 -2.150961 25 C s - 306 -2.161636 31 C s 320 -2.161636 32 C s - 542 2.161636 53 C s 556 2.161636 54 C s - 616 2.150961 60 C s 630 2.150961 61 C s - - Vector 620 Occ=0.000000D+00 E= 1.850490D+00 Symmetry=ag - MO Center= 7.8D-09, 7.4D-10, 1.4D-12, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.953446 42 C s 438 1.953446 43 C s - 264 1.413171 28 N s 598 1.413171 57 N s - 394 -1.361055 39 C s 408 -1.361055 40 C s - 454 -1.361055 45 C s 468 -1.361055 46 C s - 98 -1.301945 11 N s 764 -1.301945 74 N s - - Vector 621 Occ=0.000000D+00 E= 1.858598D+00 Symmetry=b3u - MO Center= -2.6D-10, -4.3D-10, 1.0D-12, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 1.521309 28 N s 598 -1.521309 57 N s - 308 -0.952117 31 C py 322 0.952117 32 C py - 544 0.952117 53 C py 558 -0.952117 54 C py - 117 -0.742775 14 C px 131 -0.742775 15 C px - 733 -0.742775 70 C px 747 -0.742775 71 C px - - Vector 622 Occ=0.000000D+00 E= 1.861106D+00 Symmetry=au - MO Center= 1.2D-08, 1.0D-11, -2.1D-12, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 341 0.494264 35 C pz 355 -0.494264 36 C pz - 513 -0.494264 49 C pz 527 0.494264 50 C pz - 309 -0.337041 31 C pz 323 0.337041 32 C pz - 545 0.337041 53 C pz 559 -0.337041 54 C pz - 373 -0.290692 37 N d 1 387 0.290692 38 N d 1 - - Vector 623 Occ=0.000000D+00 E= 1.867018D+00 Symmetry=b2u - MO Center= -7.7D-11, -1.4D-09, 5.7D-13, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 3.591766 35 C s 352 -3.591766 36 C s - 510 3.591766 49 C s 524 -3.591766 50 C s - 144 3.375226 16 C s 158 -3.375226 17 C s - 704 3.375226 68 C s 718 -3.375226 69 C s - 204 -3.214495 22 C s 218 3.214495 23 C s - - Vector 624 Occ=0.000000D+00 E= 1.874762D+00 Symmetry=b3g - MO Center= -1.1D-08, -2.7D-11, -4.3D-12, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 341 0.586527 35 C pz 355 -0.586527 36 C pz - 513 0.586527 49 C pz 527 -0.586527 50 C pz - 309 -0.414986 31 C pz 323 0.414986 32 C pz - 545 -0.414986 53 C pz 559 0.414986 54 C pz - 373 -0.242766 37 N d 1 387 0.242766 38 N d 1 - - Vector 625 Occ=0.000000D+00 E= 1.880608D+00 Symmetry=b1g - MO Center= -1.2D-12, -1.7D-09, 2.2D-12, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.393969 3 C s 24 -3.393969 4 C s - 838 -3.393969 81 C s 852 3.393969 82 C s - 204 3.371919 22 C s 218 -3.371919 23 C s - 644 -3.371919 62 C s 658 3.371919 63 C s - 395 3.211182 39 C px 409 -3.211182 40 C px - - Vector 626 Occ=0.000000D+00 E= 1.892713D+00 Symmetry=b2u - MO Center= -4.4D-11, 6.4D-10, 1.6D-12, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 3.530361 42 C s 438 -3.530361 43 C s - 306 -3.152200 31 C s 320 3.152200 32 C s - 396 3.146368 39 C py 410 3.146368 40 C py - 456 3.146368 45 C py 470 3.146368 46 C py - 542 -3.152200 53 C s 556 3.152200 54 C s - - Vector 627 Occ=0.000000D+00 E= 1.892738D+00 Symmetry=ag - MO Center= -3.7D-09, 3.6D-12, -1.3D-13, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 1.399378 16 C s 158 1.399378 17 C s - 704 1.399378 68 C s 718 1.399378 69 C s - 204 -1.343125 22 C s 218 -1.343125 23 C s - 644 -1.343125 62 C s 658 -1.343125 63 C s - 264 1.157697 28 N s 424 -1.153136 42 C s - - Vector 628 Occ=0.000000D+00 E= 1.893454D+00 Symmetry=b3u - MO Center= 4.1D-09, -3.7D-11, 2.3D-12, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 3.013179 29 C s 292 3.013179 30 C s - 570 -3.013179 55 C s 584 -3.013179 56 C s - 204 -2.552320 22 C s 218 -2.552320 23 C s - 644 2.552320 62 C s 658 2.552320 63 C s - 366 -2.115071 37 N s 380 -2.115071 38 N s - - Vector 629 Occ=0.000000D+00 E= 1.908620D+00 Symmetry=ag - MO Center= -1.6D-09, 2.8D-12, 5.0D-14, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.092683 29 C s 292 2.092683 30 C s - 570 2.092683 55 C s 584 2.092683 56 C s - 70 1.542165 9 C s 84 1.542165 10 C s - 778 1.542165 75 C s 792 1.542165 76 C s - 264 1.251839 28 N s 598 1.251839 57 N s - - Vector 630 Occ=0.000000D+00 E= 1.910363D+00 Symmetry=b3u - MO Center= -2.9D-09, -1.8D-10, 8.3D-13, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 1.799726 28 N s 598 -1.799726 57 N s - 70 1.588676 9 C s 84 1.588676 10 C s - 778 -1.588676 75 C s 792 -1.588676 76 C s - 278 1.340810 29 C s 292 1.340810 30 C s - 570 -1.340810 55 C s 584 -1.340810 56 C s - - Vector 631 Occ=0.000000D+00 E= 1.918922D+00 Symmetry=b1g - MO Center= 1.0D-11, 9.3D-10, -9.4D-14, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 4.011478 39 C py 410 4.011478 40 C py - 456 -4.011478 45 C py 470 -4.011478 46 C py - 366 3.149891 37 N s 380 -3.149891 38 N s - 482 -3.149891 47 N s 496 3.149891 48 N s - 278 2.523985 29 C s 292 -2.523985 30 C s - - Vector 632 Occ=0.000000D+00 E= 1.920665D+00 Symmetry=au - MO Center= -7.1D-10, -6.5D-10, -1.7D-12, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 397 0.441302 39 C pz 411 -0.441302 40 C pz - 457 -0.441302 45 C pz 471 0.441302 46 C pz - 431 -0.362313 42 C d 1 445 0.362313 43 C d 1 - 341 0.327733 35 C pz 355 -0.327733 36 C pz - 513 -0.327733 49 C pz 527 0.327733 50 C pz - - Vector 633 Occ=0.000000D+00 E= 1.926286D+00 Symmetry=b3u - MO Center= 5.5D-10, 2.3D-12, -2.3D-13, r^2= 8.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 2.155232 11 N s 764 -2.155232 74 N s - 176 1.496064 20 N s 190 1.496064 21 N s - 672 -1.496064 64 N s 686 -1.496064 65 N s - 233 1.036594 24 C px 247 1.036594 25 C px - 617 1.036594 60 C px 631 1.036594 61 C px - - Vector 634 Occ=0.000000D+00 E= 1.926472D+00 Symmetry=ag - MO Center= 5.6D-10, 8.3D-12, -1.1D-13, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 2.017199 11 N s 764 2.017199 74 N s - 176 1.413079 20 N s 190 1.413079 21 N s - 672 1.413079 64 N s 686 1.413079 65 N s - 116 -0.958399 14 C s 130 -0.958399 15 C s - 732 -0.958399 70 C s 746 -0.958399 71 C s - - Vector 635 Occ=0.000000D+00 E= 1.927889D+00 Symmetry=b2u - MO Center= 1.4D-11, -6.0D-11, 2.0D-14, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 2.462883 42 C s 438 -2.462883 43 C s - 396 1.831639 39 C py 410 1.831639 40 C py - 456 1.831639 45 C py 470 1.831639 46 C py - 366 -1.732580 37 N s 380 1.732580 38 N s - 482 -1.732580 47 N s 496 1.732580 48 N s - - Vector 636 Occ=0.000000D+00 E= 1.929593D+00 Symmetry=b1u - MO Center= 8.9D-08, -1.2D-10, -5.0D-13, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 309 0.313099 31 C pz 323 0.313099 32 C pz - 545 0.313099 53 C pz 559 0.313099 54 C pz - 281 -0.270349 29 C pz 295 -0.270349 30 C pz - 573 -0.270349 55 C pz 587 -0.270349 56 C pz - 235 0.245872 24 C pz 249 0.245872 25 C pz - - Vector 637 Occ=0.000000D+00 E= 1.933229D+00 Symmetry=b2g - MO Center= -8.9D-08, 6.3D-10, 3.4D-13, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 309 0.308126 31 C pz 323 0.308126 32 C pz - 545 -0.308126 53 C pz 559 -0.308126 54 C pz - 281 -0.272453 29 C pz 295 -0.272453 30 C pz - 573 0.272453 55 C pz 587 0.272453 56 C pz - 235 0.254206 24 C pz 249 0.254206 25 C pz - - Vector 638 Occ=0.000000D+00 E= 1.934219D+00 Symmetry=b1g - MO Center= 1.9D-13, 9.1D-11, -2.8D-13, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 4.474920 39 C py 410 4.474920 40 C py - 456 -4.474920 45 C py 470 -4.474920 46 C py - 425 -2.776894 42 C px 439 2.776894 43 C px - 338 -2.174036 35 C s 352 2.174036 36 C s - 510 2.174036 49 C s 524 -2.174036 50 C s - - Vector 639 Occ=0.000000D+00 E= 1.939505D+00 Symmetry=b2u - MO Center= -7.3D-14, 6.1D-10, 2.4D-13, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 4.659758 42 C s 438 -4.659758 43 C s - 366 -3.263898 37 N s 380 3.263898 38 N s - 482 -3.263898 47 N s 496 3.263898 48 N s - 339 3.220080 35 C px 353 -3.220080 36 C px - 511 -3.220080 49 C px 525 3.220080 50 C px - - Vector 640 Occ=0.000000D+00 E= 1.950264D+00 Symmetry=b1g - MO Center= 1.6D-12, 1.4D-09, -3.7D-13, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 5.068737 35 C px 353 -5.068737 36 C px - 511 5.068737 49 C px 525 -5.068737 50 C px - 338 -3.705585 35 C s 352 3.705585 36 C s - 510 3.705585 49 C s 524 -3.705585 50 C s - 366 -3.576526 37 N s 380 3.576526 38 N s - - Vector 641 Occ=0.000000D+00 E= 1.951990D+00 Symmetry=b2u - MO Center= -1.7D-11, 4.1D-10, -2.9D-14, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 178 -1.437288 20 N py 192 -1.437288 21 N py - 278 -1.434139 29 C s 292 1.434139 30 C s - 570 -1.434139 55 C s 584 1.434139 56 C s - 674 -1.437288 64 N py 688 -1.437288 65 N py - 10 1.372605 3 C s 24 -1.372605 4 C s - - Vector 642 Occ=0.000000D+00 E= 1.952710D+00 Symmetry=b1g - MO Center= 1.3D-12, 6.5D-13, 1.8D-13, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 1.294428 35 C px 353 -1.294428 36 C px - 511 1.294428 49 C px 525 -1.294428 50 C px - 10 1.258739 3 C s 24 -1.258739 4 C s - 838 -1.258739 81 C s 852 1.258739 82 C s - 366 -1.064893 37 N s 380 1.064893 38 N s - - Vector 643 Occ=0.000000D+00 E= 1.962677D+00 Symmetry=ag - MO Center= -7.8D-12, -8.3D-12, 1.4D-13, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 2.320839 28 N s 598 2.320839 57 N s - 308 -1.854062 31 C py 322 1.854062 32 C py - 366 1.860894 37 N s 380 1.860894 38 N s - 482 1.860894 47 N s 496 1.860894 48 N s - 544 -1.854062 53 C py 558 1.854062 54 C py - - Vector 644 Occ=0.000000D+00 E= 1.966768D+00 Symmetry=b3u - MO Center= 2.5D-10, -4.0D-12, -6.9D-13, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 1.801073 11 N s 764 -1.801073 74 N s - 264 -1.660035 28 N s 598 1.660035 57 N s - 366 -1.622301 37 N s 380 -1.622301 38 N s - 482 1.622301 47 N s 496 1.622301 48 N s - 117 1.539231 14 C px 131 1.539231 15 C px - - Vector 645 Occ=0.000000D+00 E= 1.970536D+00 Symmetry=b1u - MO Center= 1.7D-07, -1.3D-09, 2.1D-13, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.277465 7 C pz 59 0.277465 8 C pz - 809 0.277465 77 C pz 823 0.277465 78 C pz - 73 -0.272094 9 C pz 87 -0.272094 10 C pz - 781 -0.272094 75 C pz 795 -0.272094 76 C pz - 119 0.259314 14 C pz 133 0.259314 15 C pz - - Vector 646 Occ=0.000000D+00 E= 1.972464D+00 Symmetry=b3g - MO Center= 1.1D-08, 5.6D-10, 7.4D-12, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 397 0.559312 39 C pz 411 -0.559312 40 C pz - 457 0.559312 45 C pz 471 -0.559312 46 C pz - 427 -0.432255 42 C pz 441 0.432255 43 C pz - 429 -0.397460 42 C d -1 443 -0.397460 43 C d -1 - 369 -0.224208 37 N pz 383 0.224208 38 N pz - - Vector 647 Occ=0.000000D+00 E= 1.973700D+00 Symmetry=b2g - MO Center= -1.7D-07, -1.1D-09, -1.3D-12, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.278462 7 C pz 59 0.278462 8 C pz - 809 -0.278462 77 C pz 823 -0.278462 78 C pz - 73 -0.267165 9 C pz 87 -0.267165 10 C pz - 781 0.267165 75 C pz 795 0.267165 76 C pz - 119 0.247906 14 C pz 133 0.247906 15 C pz - - Vector 648 Occ=0.000000D+00 E= 1.977253D+00 Symmetry=ag - MO Center= 4.7D-10, 8.8D-13, -8.2D-13, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 2.546277 28 N s 598 2.546277 57 N s - 98 1.815136 11 N s 764 1.815136 74 N s - 233 -1.685101 24 C px 247 -1.685101 25 C px - 617 1.685101 60 C px 631 1.685101 61 C px - 306 -1.484237 31 C s 320 -1.484237 32 C s - - Vector 649 Occ=0.000000D+00 E= 1.981600D+00 Symmetry=b2u - MO Center= -1.1D-10, -8.7D-11, -6.8D-12, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 8.248916 42 C s 438 -8.248916 43 C s - 394 -6.594769 39 C s 408 6.594769 40 C s - 454 -6.594769 45 C s 468 6.594769 46 C s - 395 -5.297047 39 C px 409 5.297047 40 C px - 455 5.297047 45 C px 469 -5.297047 46 C px - - Vector 650 Occ=0.000000D+00 E= 1.983684D+00 Symmetry=b3u - MO Center= -6.2D-11, 3.4D-11, 5.4D-13, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 3.257612 28 N s 598 -3.257612 57 N s - 308 -1.879890 31 C py 322 1.879890 32 C py - 544 1.879890 53 C py 558 -1.879890 54 C py - 98 1.605039 11 N s 764 -1.605039 74 N s - 233 -1.466365 24 C px 247 -1.466365 25 C px - - Vector 651 Occ=0.000000D+00 E= 1.983914D+00 Symmetry=au - MO Center= -1.1D-08, 1.0D-09, -5.3D-13, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.308452 14 C pz 133 -0.308452 15 C pz - 735 -0.308452 70 C pz 749 0.308452 71 C pz - 77 0.279651 9 C d 1 91 -0.279651 10 C d 1 - 785 0.279651 75 C d 1 799 -0.279651 76 C d 1 - 73 -0.239537 9 C pz 87 0.239537 10 C pz - - Vector 652 Occ=0.000000D+00 E= 1.986828D+00 Symmetry=b3g - MO Center= 3.4D-10, 4.5D-10, 1.7D-11, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 397 0.384839 39 C pz 411 -0.384839 40 C pz - 457 0.384839 45 C pz 471 -0.384839 46 C pz - 427 -0.299474 42 C pz 441 0.299474 43 C pz - 429 -0.278825 42 C d -1 443 -0.278825 43 C d -1 - 119 0.264523 14 C pz 133 -0.264523 15 C pz - - Vector 653 Occ=0.000000D+00 E= 1.988193D+00 Symmetry=b1g - MO Center= -3.7D-13, -1.2D-11, 6.6D-13, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.426215 3 C s 24 -1.426215 4 C s - 838 -1.426215 81 C s 852 1.426215 82 C s - 338 -1.279825 35 C s 352 1.279825 36 C s - 510 1.279825 49 C s 524 -1.279825 50 C s - 366 1.183000 37 N s 380 -1.183000 38 N s - - Vector 654 Occ=0.000000D+00 E= 1.988837D+00 Symmetry=b2u - MO Center= -1.0D-14, 1.9D-11, -6.8D-12, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 -7.170409 42 C s 438 7.170409 43 C s - 394 6.911403 39 C s 408 -6.911403 40 C s - 454 6.911403 45 C s 468 -6.911403 46 C s - 426 -4.589687 42 C py 440 -4.589687 43 C py - 395 4.105155 39 C px 409 -4.105155 40 C px - - Vector 655 Occ=0.000000D+00 E= 2.007072D+00 Symmetry=b2u - MO Center= 2.4D-07, 1.4D-09, -4.6D-12, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 2.479517 39 C s 408 -2.479517 40 C s - 454 2.479518 45 C s 468 -2.479518 46 C s - 424 -2.352117 42 C s 438 2.352117 43 C s - 278 -2.187944 29 C s 292 2.187944 30 C s - 570 -2.187944 55 C s 584 2.187944 56 C s - - Vector 656 Occ=0.000000D+00 E= 2.010385D+00 Symmetry=b1g - MO Center= -2.4D-07, -9.1D-12, 3.7D-14, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.130469 29 C s 292 -2.130469 30 C s - 570 -2.130469 55 C s 584 2.130469 56 C s - 308 1.782073 31 C py 322 1.782073 32 C py - 544 -1.782073 53 C py 558 -1.782073 54 C py - 10 -1.759317 3 C s 24 1.759317 4 C s - - Vector 657 Occ=0.000000D+00 E= 2.032526D+00 Symmetry=b1u - MO Center= 3.1D-08, 8.2D-10, -3.6D-11, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 429 0.258745 42 C d -1 443 -0.258745 43 C d -1 - 235 -0.230807 24 C pz 249 -0.230807 25 C pz - 619 -0.230807 60 C pz 633 -0.230807 61 C pz - 285 0.227076 29 C d 1 299 0.227076 30 C d 1 - 577 -0.227076 55 C d 1 591 -0.227076 56 C d 1 - - Vector 658 Occ=0.000000D+00 E= 2.034360D+00 Symmetry=ag - MO Center= 4.7D-08, -1.0D-09, 4.6D-11, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 1.347704 37 N s 380 1.347704 38 N s - 482 1.347704 47 N s 496 1.347704 48 N s - 264 1.291164 28 N s 598 1.291164 57 N s - 308 -1.157871 31 C py 322 1.157871 32 C py - 544 -1.157871 53 C py 558 1.157871 54 C py - - Vector 659 Occ=0.000000D+00 E= 2.038580D+00 Symmetry=b3u - MO Center= -4.3D-08, -4.1D-13, 4.5D-13, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 1.721482 11 N s 764 -1.721482 74 N s - 71 1.389146 9 C px 85 1.389146 10 C px - 779 1.389146 75 C px 793 1.389146 76 C px - 117 1.343482 14 C px 131 1.343482 15 C px - 733 1.343482 70 C px 747 1.343482 71 C px - - Vector 660 Occ=0.000000D+00 E= 2.040079D+00 Symmetry=ag - MO Center= 1.9D-11, -1.6D-10, -7.8D-12, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 1.461289 11 N s 764 1.461289 74 N s - 117 1.368739 14 C px 131 1.368739 15 C px - 733 -1.368739 70 C px 747 -1.368739 71 C px - 71 1.267424 9 C px 85 1.267424 10 C px - 779 -1.267424 75 C px 793 -1.267424 76 C px - - Vector 661 Occ=0.000000D+00 E= 2.040099D+00 Symmetry=b2g - MO Center= -2.1D-08, 1.2D-09, 2.5D-12, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 0.233575 11 N d 1 771 0.233575 74 N d 1 - 181 0.224249 20 N d -1 195 -0.224249 21 N d -1 - 677 -0.224249 64 N d -1 691 0.224249 65 N d -1 - 235 0.220564 24 C pz 249 0.220564 25 C pz - 285 -0.219663 29 C d 1 299 -0.219663 30 C d 1 - - Vector 662 Occ=0.000000D+00 E= 2.056157D+00 Symmetry=b3u - MO Center= 2.1D-07, -7.1D-10, 2.3D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 1.600522 11 N s 764 -1.600522 74 N s - 264 -1.430874 28 N s 598 1.430874 57 N s - 42 -1.070086 7 C s 56 -1.070086 8 C s - 806 1.070086 77 C s 820 1.070086 78 C s - 177 -0.798250 20 N px 191 -0.798250 21 N px - - Vector 663 Occ=0.000000D+00 E= 2.057966D+00 Symmetry=ag - MO Center= -1.9D-07, 2.3D-10, -2.0D-12, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 1.471257 28 N s 598 1.471257 57 N s - 98 -1.187601 11 N s 764 -1.187601 74 N s - 306 -0.888439 31 C s 320 -0.888439 32 C s - 542 -0.888439 53 C s 556 -0.888439 54 C s - 232 -0.772441 24 C s 246 -0.772441 25 C s - - Vector 664 Occ=0.000000D+00 E= 2.058075D+00 Symmetry=b3g - MO Center= -1.4D-11, -4.9D-10, -1.4D-12, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 285 -0.263068 29 C d 1 299 0.263068 30 C d 1 - 577 0.263068 55 C d 1 591 -0.263068 56 C d 1 - 235 0.256779 24 C pz 249 -0.256779 25 C pz - 619 0.256779 60 C pz 633 -0.256779 61 C pz - 209 -0.216734 22 C d -1 223 -0.216734 23 C d -1 - - Vector 665 Occ=0.000000D+00 E= 2.058488D+00 Symmetry=au - MO Center= -6.1D-10, -1.8D-09, 2.0D-12, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 285 -0.264680 29 C d 1 299 0.264680 30 C d 1 - 577 -0.264680 55 C d 1 591 0.264680 56 C d 1 - 235 0.258747 24 C pz 249 -0.258747 25 C pz - 619 -0.258747 60 C pz 633 0.258747 61 C pz - 209 -0.217722 22 C d -1 223 -0.217722 23 C d -1 - - Vector 666 Occ=0.000000D+00 E= 2.058568D+00 Symmetry=b1u - MO Center= -6.4D-09, 4.4D-10, 9.0D-13, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 429 0.376674 42 C d -1 443 -0.376674 43 C d -1 - 427 0.249996 42 C pz 441 0.249996 43 C pz - 271 -0.215080 28 N d 1 605 0.215080 57 N d 1 - 267 0.212132 28 N pz 601 0.212132 57 N pz - 283 0.205002 29 C d -1 297 -0.205002 30 C d -1 - - Vector 667 Occ=0.000000D+00 E= 2.060941D+00 Symmetry=b3u - MO Center= 1.6D-09, 1.8D-11, -2.1D-12, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 1.087941 20 N s 190 1.087941 21 N s - 233 1.084517 24 C px 247 1.084517 25 C px - 617 1.084517 60 C px 631 1.084517 61 C px - 672 -1.087941 64 N s 686 -1.087941 65 N s - 204 0.982627 22 C s 218 0.982627 23 C s - - Vector 668 Occ=0.000000D+00 E= 2.061023D+00 Symmetry=b2u - MO Center= 3.9D-12, -5.1D-11, -3.5D-12, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 4.785310 42 C s 438 -4.785310 43 C s - 395 -3.333142 39 C px 409 3.333142 40 C px - 455 3.333142 45 C px 469 -3.333142 46 C px - 394 -3.225940 39 C s 408 3.225940 40 C s - 454 -3.225940 45 C s 468 3.225940 46 C s - - Vector 669 Occ=0.000000D+00 E= 2.064915D+00 Symmetry=b1g - MO Center= 3.6D-10, 4.7D-10, -6.6D-13, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 3.118527 35 C px 353 -3.118527 36 C px - 511 3.118527 49 C px 525 -3.118527 50 C px - 307 2.692087 31 C px 321 -2.692087 32 C px - 543 2.692087 53 C px 557 -2.692087 54 C px - 338 -2.648277 35 C s 352 2.648277 36 C s - - Vector 670 Occ=0.000000D+00 E= 2.072314D+00 Symmetry=ag - MO Center= -2.8D-08, -3.4D-10, -5.5D-14, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 1.373262 11 N s 764 1.373262 74 N s - 204 1.136828 22 C s 218 1.136828 23 C s - 644 1.136828 62 C s 658 1.136828 63 C s - 42 -1.061291 7 C s 56 -1.061291 8 C s - 806 -1.061291 77 C s 820 -1.061291 78 C s - - Vector 671 Occ=0.000000D+00 E= 2.081102D+00 Symmetry=b2u - MO Center= -6.1D-13, -2.1D-10, -5.3D-13, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 -5.070248 42 C s 438 5.070248 43 C s - 394 4.754174 39 C s 408 -4.754174 40 C s - 454 4.754174 45 C s 468 -4.754174 46 C s - 426 -3.594067 42 C py 440 -3.594067 43 C py - 395 3.360722 39 C px 409 -3.360722 40 C px - - Vector 672 Occ=0.000000D+00 E= 2.091657D+00 Symmetry=ag - MO Center= -4.6D-10, -4.6D-10, -7.4D-14, r^2= 9.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 1.458502 16 C s 158 1.458502 17 C s - 704 1.458502 68 C s 718 1.458502 69 C s - 118 1.094716 14 C py 132 -1.094716 15 C py - 734 1.094716 70 C py 748 -1.094716 71 C py - 278 1.048104 29 C s 292 1.048104 30 C s - - Vector 673 Occ=0.000000D+00 E= 2.092022D+00 Symmetry=b3u - MO Center= 1.2D-10, -7.1D-12, -5.9D-13, r^2= 9.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 1.450577 16 C s 158 1.450577 17 C s - 704 -1.450577 68 C s 718 -1.450577 69 C s - 118 1.144601 14 C py 132 -1.144601 15 C py - 734 -1.144601 70 C py 748 1.144601 71 C py - 117 -1.037001 14 C px 131 -1.037001 15 C px - - Vector 674 Occ=0.000000D+00 E= 2.097202D+00 Symmetry=b3u - MO Center= 6.9D-08, 5.3D-09, 1.4D-12, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 0.718408 20 N s 190 0.718408 21 N s - 672 -0.718408 64 N s 686 -0.718408 65 N s - 204 0.667067 22 C s 218 0.667067 23 C s - 644 -0.667067 62 C s 658 -0.667067 63 C s - 338 -0.627962 35 C s 352 -0.627962 36 C s - - Vector 675 Occ=0.000000D+00 E= 2.099777D+00 Symmetry=b1g - MO Center= -7.9D-10, -5.1D-09, 4.1D-13, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 -2.869705 31 C s 320 2.869705 32 C s - 542 2.869705 53 C s 556 -2.869705 54 C s - 278 2.634530 29 C s 292 -2.634530 30 C s - 570 -2.634530 55 C s 584 2.634530 56 C s - 339 -2.554430 35 C px 353 2.554430 36 C px - - Vector 676 Occ=0.000000D+00 E= 2.100658D+00 Symmetry=ag - MO Center= -6.0D-08, -1.0D-10, -1.2D-12, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 1.272346 35 C s 352 1.272346 36 C s - 510 1.272346 49 C s 524 1.272346 50 C s - 98 0.847402 11 N s 764 0.847402 74 N s - 278 0.800355 29 C s 292 0.800355 30 C s - 570 0.800355 55 C s 584 0.800355 56 C s - - Vector 677 Occ=0.000000D+00 E= 2.104339D+00 Symmetry=b2u - MO Center= -2.2D-11, 1.4D-10, 1.0D-12, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 2.631125 42 C s 438 -2.631125 43 C s - 306 -2.594894 31 C s 320 2.594894 32 C s - 542 -2.594894 53 C s 556 2.594894 54 C s - 278 2.576115 29 C s 292 -2.576115 30 C s - 570 2.576115 55 C s 584 -2.576115 56 C s - - Vector 678 Occ=0.000000D+00 E= 2.106046D+00 Symmetry=b2g - MO Center= 3.3D-07, 3.9D-09, -3.7D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 0.220331 11 N d 1 771 0.220331 74 N d 1 - 77 0.219152 9 C d 1 91 0.219152 10 C d 1 - 183 -0.218239 20 N d 1 197 -0.218239 21 N d 1 - 679 -0.218239 64 N d 1 693 -0.218239 65 N d 1 - 785 0.219152 75 C d 1 799 0.219152 76 C d 1 - - Vector 679 Occ=0.000000D+00 E= 2.107771D+00 Symmetry=b1u - MO Center= -3.3D-07, 3.0D-09, 6.6D-13, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 183 -0.225873 20 N d 1 197 -0.225873 21 N d 1 - 679 0.225873 64 N d 1 693 0.225873 65 N d 1 - 105 0.214096 11 N d 1 771 -0.214096 74 N d 1 - 149 -0.209793 16 C d -1 163 0.209793 17 C d -1 - 709 -0.209793 68 C d -1 723 0.209793 69 C d -1 - - Vector 680 Occ=0.000000D+00 E= 2.110595D+00 Symmetry=b3u - MO Center= -1.4D-12, -9.5D-12, -6.7D-13, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 1.536082 11 N s 764 -1.536082 74 N s - 264 1.315172 28 N s 598 -1.315172 57 N s - 279 -0.951356 29 C px 293 -0.951356 30 C px - 571 -0.951356 55 C px 585 -0.951356 56 C px - 117 0.886458 14 C px 131 0.886458 15 C px - - Vector 681 Occ=0.000000D+00 E= 2.122790D+00 Symmetry=b3g - MO Center= 2.3D-10, -3.1D-09, 2.4D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 0.315773 11 N d -1 769 0.315773 74 N d -1 - 17 0.265291 3 C d 1 31 -0.265291 4 C d 1 - 845 -0.265291 81 C d 1 859 0.265291 82 C d 1 - 75 -0.244044 9 C d -1 89 -0.244044 10 C d -1 - 783 -0.244044 75 C d -1 797 -0.244044 76 C d -1 - - Vector 682 Occ=0.000000D+00 E= 2.123025D+00 Symmetry=au - MO Center= -1.6D-11, -3.0D-09, -3.3D-14, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 0.315951 11 N d -1 769 -0.315951 74 N d -1 - 17 0.265149 3 C d 1 31 -0.265149 4 C d 1 - 845 0.265149 81 C d 1 859 -0.265149 82 C d 1 - 75 -0.243719 9 C d -1 89 -0.243719 10 C d -1 - 783 0.243719 75 C d -1 797 0.243719 76 C d -1 - - Vector 683 Occ=0.000000D+00 E= 2.125961D+00 Symmetry=ag - MO Center= -8.6D-09, -3.5D-11, -3.8D-13, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 1.204933 28 N s 598 1.204933 57 N s - 98 1.173594 11 N s 764 1.173594 74 N s - 424 -1.070807 42 C s 438 -1.070807 43 C s - 117 0.967557 14 C px 131 0.967557 15 C px - 733 -0.967557 70 C px 747 -0.967557 71 C px - - Vector 684 Occ=0.000000D+00 E= 2.142426D+00 Symmetry=b2g - MO Center= 1.8D-09, 8.3D-11, -2.0D-12, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 313 0.290853 31 C d 1 327 0.290853 32 C d 1 - 549 0.290853 53 C d 1 563 0.290853 54 C d 1 - 371 -0.271232 37 N d -1 385 0.271232 38 N d -1 - 487 0.271232 47 N d -1 501 -0.271232 48 N d -1 - 283 -0.235283 29 C d -1 297 0.235283 30 C d -1 - - Vector 685 Occ=0.000000D+00 E= 2.159658D+00 Symmetry=b1g - MO Center= 5.2D-09, 7.4D-09, 2.1D-13, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 1.450794 39 C py 410 1.450794 40 C py - 456 -1.450794 45 C py 470 -1.450794 46 C py - 340 -1.042814 35 C py 354 -1.042814 36 C py - 512 1.042814 49 C py 526 1.042814 50 C py - 425 -0.952010 42 C px 439 0.952010 43 C px - - Vector 686 Occ=0.000000D+00 E= 2.166310D+00 Symmetry=b3u - MO Center= -8.3D-11, -7.4D-09, 3.6D-13, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 1.721534 37 N s 380 1.721534 38 N s - 482 -1.721534 47 N s 496 -1.721534 48 N s - 264 1.237286 28 N s 598 -1.237286 57 N s - 338 -1.180258 35 C s 352 -1.180258 36 C s - 510 1.180258 49 C s 524 1.180258 50 C s - - Vector 687 Occ=0.000000D+00 E= 2.173658D+00 Symmetry=b2u - MO Center= -1.7D-08, 6.5D-10, 3.8D-14, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.421602 42 C s 438 -1.421602 43 C s - 395 -1.040331 39 C px 409 1.040331 40 C px - 455 1.040331 45 C px 469 -1.040331 46 C px - 366 -0.869446 37 N s 380 0.869446 38 N s - 482 -0.869446 47 N s 496 0.869446 48 N s - - Vector 688 Occ=0.000000D+00 E= 2.176950D+00 Symmetry=b1g - MO Center= 3.4D-08, 1.3D-09, 3.7D-13, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 1.199993 37 N s 380 -1.199993 38 N s - 482 -1.199993 47 N s 496 1.199993 48 N s - 278 1.091326 29 C s 292 -1.091326 30 C s - 570 -1.091326 55 C s 584 1.091326 56 C s - 306 -1.053441 31 C s 320 1.053441 32 C s - - Vector 689 Occ=0.000000D+00 E= 2.184929D+00 Symmetry=b2u - MO Center= -2.5D-08, 5.6D-10, 1.6D-13, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 -1.478633 31 C s 320 1.478633 32 C s - 542 -1.478633 53 C s 556 1.478633 54 C s - 278 1.366883 29 C s 292 -1.366883 30 C s - 570 1.366883 55 C s 584 -1.366883 56 C s - 339 -1.318857 35 C px 353 1.318857 36 C px - - Vector 690 Occ=0.000000D+00 E= 2.185886D+00 Symmetry=b1g - MO Center= 1.5D-09, -5.5D-10, 9.2D-15, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 0.814172 31 C s 320 -0.814172 32 C s - 339 0.816584 35 C px 353 -0.816584 36 C px - 511 0.816584 49 C px 525 -0.816584 50 C px - 542 -0.814172 53 C s 556 0.814172 54 C s - 10 0.797964 3 C s 24 -0.797964 4 C s - - Vector 691 Occ=0.000000D+00 E= 2.187119D+00 Symmetry=b3u - MO Center= 4.5D-08, -2.6D-09, 4.2D-13, r^2= 8.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 1.033576 24 C px 247 1.033576 25 C px - 617 1.033576 60 C px 631 1.033576 61 C px - 176 0.834193 20 N s 190 0.834193 21 N s - 672 -0.834193 64 N s 686 -0.834193 65 N s - 178 -0.634925 20 N py 192 0.634925 21 N py - - Vector 692 Occ=0.000000D+00 E= 2.190650D+00 Symmetry=ag - MO Center= -4.7D-08, -2.5D-09, -1.7D-12, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 0.956599 24 C px 247 0.956599 25 C px - 617 -0.956599 60 C px 631 -0.956599 61 C px - 176 0.929017 20 N s 190 0.929017 21 N s - 672 0.929017 64 N s 686 0.929017 65 N s - 178 -0.702275 20 N py 192 0.702275 21 N py - - Vector 693 Occ=0.000000D+00 E= 2.192088D+00 Symmetry=b3g - MO Center= 5.1D-08, -1.8D-10, -3.8D-13, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 0.262846 28 N d -1 603 0.262846 57 N d -1 - 283 -0.234728 29 C d -1 297 -0.234728 30 C d -1 - 575 -0.234728 55 C d -1 589 -0.234728 56 C d -1 - 345 -0.185446 35 C d 1 359 0.185446 36 C d 1 - 429 -0.184714 42 C d -1 443 -0.184714 43 C d -1 - - Vector 694 Occ=0.000000D+00 E= 2.195792D+00 Symmetry=au - MO Center= -5.1D-08, -4.2D-10, -2.6D-12, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 0.285850 28 N d -1 603 -0.285850 57 N d -1 - 343 0.238771 35 C d -1 357 0.238771 36 C d -1 - 515 -0.238771 49 C d -1 529 -0.238771 50 C d -1 - 283 -0.219323 29 C d -1 297 -0.219323 30 C d -1 - 575 0.219323 55 C d -1 589 0.219323 56 C d -1 - - Vector 695 Occ=0.000000D+00 E= 2.196907D+00 Symmetry=b1u - MO Center= -7.1D-10, -4.5D-10, 1.4D-12, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 313 0.335796 31 C d 1 327 0.335796 32 C d 1 - 549 -0.335796 53 C d 1 563 -0.335796 54 C d 1 - 429 0.224296 42 C d -1 443 -0.224296 43 C d -1 - 373 -0.174768 37 N d 1 387 -0.174768 38 N d 1 - 489 0.174768 47 N d 1 503 0.174768 48 N d 1 - - Vector 696 Occ=0.000000D+00 E= 2.224891D+00 Symmetry=b1g - MO Center= -7.4D-11, 2.1D-09, 2.0D-12, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 178 1.361001 20 N py 192 1.361001 21 N py - 233 -1.354436 24 C px 247 1.354436 25 C px - 617 -1.354436 60 C px 631 1.354436 61 C px - 674 -1.361001 64 N py 688 -1.361001 65 N py - 176 -0.985693 20 N s 190 0.985693 21 N s - - Vector 697 Occ=0.000000D+00 E= 2.224895D+00 Symmetry=b2u - MO Center= -9.2D-10, 2.5D-09, 2.2D-12, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 -1.370480 24 C px 247 1.370480 25 C px - 617 1.370480 60 C px 631 -1.370480 61 C px - 178 1.351952 20 N py 192 1.351952 21 N py - 674 1.351952 64 N py 688 1.351952 65 N py - 176 -0.972064 20 N s 190 0.972064 21 N s - - Vector 698 Occ=0.000000D+00 E= 2.234024D+00 Symmetry=b3u - MO Center= 2.4D-07, -1.9D-09, 3.6D-13, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 117 0.803938 14 C px 131 0.803938 15 C px - 733 0.803938 70 C px 747 0.803938 71 C px - 339 -0.688108 35 C px 353 -0.688108 36 C px - 511 -0.688108 49 C px 525 -0.688108 50 C px - 232 0.648839 24 C s 246 0.648839 25 C s - - Vector 699 Occ=0.000000D+00 E= 2.237083D+00 Symmetry=ag - MO Center= -2.4D-07, -5.3D-10, 8.9D-13, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 2.164367 42 C s 438 2.164367 43 C s - 306 -0.995857 31 C s 320 -0.995857 32 C s - 542 -0.995857 53 C s 556 -0.995857 54 C s - 264 -0.962122 28 N s 598 -0.962122 57 N s - 307 -0.945354 31 C px 321 -0.945354 32 C px - - Vector 700 Occ=0.000000D+00 E= 2.264975D+00 Symmetry=b2g - MO Center= 4.0D-08, -1.6D-08, 1.1D-12, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.267283 14 C d -1 135 -0.267283 15 C d -1 - 737 -0.267283 70 C d -1 751 0.267283 71 C d -1 - 49 0.247970 7 C d 1 63 0.247970 8 C d 1 - 813 0.247970 77 C d 1 827 0.247970 78 C d 1 - 237 0.232689 24 C d -1 251 -0.232689 25 C d -1 - - Vector 701 Occ=0.000000D+00 E= 2.266629D+00 Symmetry=au - MO Center= 3.3D-08, 1.5D-08, 7.6D-13, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 343 0.284288 35 C d -1 357 0.284288 36 C d -1 - 515 -0.284288 49 C d -1 529 -0.284288 50 C d -1 - 237 0.226491 24 C d -1 251 0.226491 25 C d -1 - 621 -0.226491 60 C d -1 635 -0.226491 61 C d -1 - 121 0.210946 14 C d -1 135 0.210946 15 C d -1 - - Vector 702 Occ=0.000000D+00 E= 2.268959D+00 Symmetry=b2u - MO Center= 9.8D-10, -1.6D-10, -9.4D-14, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.601978 29 C s 292 -2.601978 30 C s - 570 2.601978 55 C s 584 -2.601978 56 C s - 306 -2.236175 31 C s 320 2.236175 32 C s - 542 -2.236175 53 C s 556 2.236175 54 C s - 340 -1.284569 35 C py 354 -1.284569 36 C py - - Vector 703 Occ=0.000000D+00 E= 2.273594D+00 Symmetry=b1g - MO Center= 2.0D-10, 1.9D-09, -1.7D-12, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.235845 29 C s 292 -2.235845 30 C s - 570 -2.235845 55 C s 584 2.235845 56 C s - 306 -1.875320 31 C s 320 1.875320 32 C s - 542 1.875320 53 C s 556 -1.875320 54 C s - 44 1.091276 7 C py 58 1.091276 8 C py - - Vector 704 Occ=0.000000D+00 E= 2.274208D+00 Symmetry=b1u - MO Center= -3.9D-08, -7.7D-09, 5.0D-13, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.280543 7 C d 1 63 0.280543 8 C d 1 - 813 -0.280543 77 C d 1 827 -0.280543 78 C d 1 - 121 0.256117 14 C d -1 135 -0.256117 15 C d -1 - 737 0.256117 70 C d -1 751 -0.256117 71 C d -1 - 237 0.193456 24 C d -1 251 -0.193456 25 C d -1 - - Vector 705 Occ=0.000000D+00 E= 2.277683D+00 Symmetry=b3g - MO Center= -3.2D-08, 7.5D-09, -1.2D-12, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.247630 14 C d -1 135 0.247630 15 C d -1 - 237 0.248449 24 C d -1 251 0.248449 25 C d -1 - 621 0.248449 60 C d -1 635 0.248449 61 C d -1 - 737 0.247630 70 C d -1 751 0.247630 71 C d -1 - 343 0.236859 35 C d -1 357 0.236859 36 C d -1 - - Vector 706 Occ=0.000000D+00 E= 2.283221D+00 Symmetry=b3u - MO Center= 1.1D-09, -2.2D-10, -1.8D-13, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 1.700811 31 C s 320 1.700811 32 C s - 542 -1.700811 53 C s 556 -1.700811 54 C s - 339 0.892686 35 C px 353 0.892686 36 C px - 511 0.892686 49 C px 525 0.892686 50 C px - 278 -0.813026 29 C s 292 -0.813026 30 C s - - Vector 707 Occ=0.000000D+00 E= 2.301744D+00 Symmetry=b3g - MO Center= 1.4D-08, -7.1D-11, 2.5D-14, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 399 0.389046 39 C d -1 413 0.389046 40 C d -1 - 459 0.389046 45 C d -1 473 0.389046 46 C d -1 - 343 0.294748 35 C d -1 357 0.294748 36 C d -1 - 515 0.294748 49 C d -1 529 0.294748 50 C d -1 - 269 0.153318 28 N d -1 603 0.153318 57 N d -1 - - Vector 708 Occ=0.000000D+00 E= 2.304533D+00 Symmetry=ag - MO Center= -6.5D-10, -1.6D-10, 4.5D-13, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.792441 42 C s 438 1.792441 43 C s - 70 1.365586 9 C s 84 1.365586 10 C s - 778 1.365586 75 C s 792 1.365586 76 C s - 306 -1.153804 31 C s 320 -1.153804 32 C s - 542 -1.153804 53 C s 556 -1.153804 54 C s - - Vector 709 Occ=0.000000D+00 E= 2.306018D+00 Symmetry=b3u - MO Center= -3.5D-10, -6.7D-10, 6.4D-15, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 2.106733 9 C s 84 2.106733 10 C s - 778 -2.106733 75 C s 792 -2.106733 76 C s - 233 1.616313 24 C px 247 1.616313 25 C px - 617 1.616313 60 C px 631 1.616313 61 C px - 278 -1.565850 29 C s 292 -1.565850 30 C s - - Vector 710 Occ=0.000000D+00 E= 2.311844D+00 Symmetry=au - MO Center= -8.8D-09, -9.8D-10, -6.7D-13, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 183 0.233927 20 N d 1 197 -0.233927 21 N d 1 - 679 0.233927 64 N d 1 693 -0.233927 65 N d 1 - 121 -0.205396 14 C d -1 135 -0.205396 15 C d -1 - 737 0.205396 70 C d -1 751 0.205396 71 C d -1 - 211 0.190092 22 C d 1 225 -0.190092 23 C d 1 - - Vector 711 Occ=0.000000D+00 E= 2.312881D+00 Symmetry=ag - MO Center= -3.7D-10, -5.6D-10, 1.9D-13, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.508886 29 C s 292 2.508886 30 C s - 570 2.508886 55 C s 584 2.508886 56 C s - 70 -2.272801 9 C s 84 -2.272801 10 C s - 778 -2.272801 75 C s 792 -2.272801 76 C s - 306 -1.767430 31 C s 320 -1.767430 32 C s - - Vector 712 Occ=0.000000D+00 E= 2.317490D+00 Symmetry=b2g - MO Center= 7.4D-09, 3.9D-11, -1.9D-12, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 431 0.323264 42 C d 1 445 0.323264 43 C d 1 - 49 0.259179 7 C d 1 63 0.259179 8 C d 1 - 813 0.259179 77 C d 1 827 0.259179 78 C d 1 - 313 0.222660 31 C d 1 327 0.222660 32 C d 1 - 549 0.222660 53 C d 1 563 0.222660 54 C d 1 - - Vector 713 Occ=0.000000D+00 E= 2.324353D+00 Symmetry=b3u - MO Center= 2.0D-10, 8.4D-10, 3.7D-13, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.389668 29 C s 292 2.389668 30 C s - 570 -2.389668 55 C s 584 -2.389668 56 C s - 70 -1.944113 9 C s 84 -1.944113 10 C s - 778 1.944113 75 C s 792 1.944113 76 C s - 117 -1.418559 14 C px 131 -1.418559 15 C px - - Vector 714 Occ=0.000000D+00 E= 2.332604D+00 Symmetry=b3g - MO Center= 3.4D-09, -4.4D-09, -1.4D-12, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 183 0.259847 20 N d 1 197 -0.259847 21 N d 1 - 679 -0.259847 64 N d 1 693 0.259847 65 N d 1 - 399 -0.247406 39 C d -1 413 -0.247406 40 C d -1 - 459 -0.247406 45 C d -1 473 -0.247406 46 C d -1 - 151 0.240538 16 C d 1 165 -0.240538 17 C d 1 - - Vector 715 Occ=0.000000D+00 E= 2.335588D+00 Symmetry=b1u - MO Center= 9.6D-08, 1.6D-10, -1.3D-12, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.350253 7 C d 1 63 0.350253 8 C d 1 - 813 -0.350253 77 C d 1 827 -0.350253 78 C d 1 - 105 0.247226 11 N d 1 771 -0.247226 74 N d 1 - 237 -0.215902 24 C d -1 251 0.215902 25 C d -1 - 621 -0.215902 60 C d -1 635 0.215902 61 C d -1 - - Vector 716 Occ=0.000000D+00 E= 2.335876D+00 Symmetry=ag - MO Center= 9.5D-11, 2.8D-10, -1.1D-13, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.474488 29 C s 292 1.474488 30 C s - 570 1.474488 55 C s 584 1.474488 56 C s - 308 1.180006 31 C py 322 -1.180006 32 C py - 544 1.180006 53 C py 558 -1.180006 54 C py - 264 -1.124275 28 N s 598 -1.124275 57 N s - - Vector 717 Occ=0.000000D+00 E= 2.339481D+00 Symmetry=b2g - MO Center= 6.5D-09, 8.2D-10, -4.2D-13, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.227821 16 C d 1 165 0.227821 17 C d 1 - 711 0.227821 68 C d 1 725 0.227821 69 C d 1 - 271 0.219256 28 N d 1 605 0.219256 57 N d 1 - 49 -0.201344 7 C d 1 63 -0.201344 8 C d 1 - 813 -0.201344 77 C d 1 827 -0.201344 78 C d 1 - - Vector 718 Occ=0.000000D+00 E= 2.341454D+00 Symmetry=b1u - MO Center= 4.6D-08, 5.0D-09, -7.1D-13, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 211 0.314546 22 C d 1 225 0.314546 23 C d 1 - 651 -0.314546 62 C d 1 665 -0.314546 63 C d 1 - 151 0.307350 16 C d 1 165 0.307350 17 C d 1 - 711 -0.307350 68 C d 1 725 -0.307350 69 C d 1 - 183 0.282765 20 N d 1 197 0.282765 21 N d 1 - - Vector 719 Occ=0.000000D+00 E= 2.342883D+00 Symmetry=b2g - MO Center= -1.6D-07, 3.9D-10, -1.7D-12, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 211 0.265678 22 C d 1 225 0.265678 23 C d 1 - 651 0.265678 62 C d 1 665 0.265678 63 C d 1 - 105 0.226453 11 N d 1 771 0.226453 74 N d 1 - 151 0.220029 16 C d 1 165 0.220029 17 C d 1 - 711 0.220029 68 C d 1 725 0.220029 69 C d 1 - - Vector 720 Occ=0.000000D+00 E= 2.343948D+00 Symmetry=b2u - MO Center= -7.8D-12, 9.8D-12, 7.7D-13, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 2.365967 9 C s 84 -2.365967 10 C s - 278 -2.360649 29 C s 292 2.360649 30 C s - 570 -2.360649 55 C s 584 2.360649 56 C s - 778 2.365967 75 C s 792 -2.365967 76 C s - 117 1.341347 14 C px 131 -1.341347 15 C px - - Vector 721 Occ=0.000000D+00 E= 2.344134D+00 Symmetry=b1g - MO Center= 7.4D-11, 6.7D-11, 1.5D-13, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 -2.668733 29 C s 292 2.668733 30 C s - 570 2.668733 55 C s 584 -2.668733 56 C s - 70 2.431492 9 C s 84 -2.431492 10 C s - 778 -2.431492 75 C s 792 2.431492 76 C s - 233 1.392694 24 C px 247 -1.392694 25 C px - - Vector 722 Occ=0.000000D+00 E= 2.355637D+00 Symmetry=b2u - MO Center= -2.8D-11, 6.0D-11, -4.0D-13, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 3.306697 9 C s 84 -3.306697 10 C s - 778 3.306697 75 C s 792 -3.306697 76 C s - 44 2.235984 7 C py 58 2.235984 8 C py - 808 2.235984 77 C py 822 2.235984 78 C py - 72 1.332036 9 C py 86 1.332036 10 C py - - Vector 723 Occ=0.000000D+00 E= 2.357172D+00 Symmetry=b1g - MO Center= -2.2D-10, -2.0D-10, -3.0D-14, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 3.338626 9 C s 84 -3.338626 10 C s - 778 -3.338626 75 C s 792 3.338626 76 C s - 44 2.216383 7 C py 58 2.216383 8 C py - 808 -2.216383 77 C py 822 -2.216383 78 C py - 339 1.388711 35 C px 353 -1.388711 36 C px - - Vector 724 Occ=0.000000D+00 E= 2.357815D+00 Symmetry=au - MO Center= 9.8D-10, -2.8D-10, 5.5D-14, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.249153 16 C d 1 165 -0.249153 17 C d 1 - 711 0.249153 68 C d 1 725 -0.249153 69 C d 1 - 103 -0.215314 11 N d -1 769 0.215314 74 N d -1 - 211 0.189458 22 C d 1 225 -0.189458 23 C d 1 - 651 0.189458 62 C d 1 665 -0.189458 63 C d 1 - - Vector 725 Occ=0.000000D+00 E= 2.369292D+00 Symmetry=ag - MO Center= 9.4D-10, -2.7D-11, 1.5D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 1.683787 9 C s 84 1.683787 10 C s - 778 1.683787 75 C s 792 1.683787 76 C s - 278 1.663874 29 C s 292 1.663874 30 C s - 570 1.663874 55 C s 584 1.663874 56 C s - 71 1.173298 9 C px 85 1.173298 10 C px - - Vector 726 Occ=0.000000D+00 E= 2.369518D+00 Symmetry=b3u - MO Center= 4.9D-10, -1.6D-10, 2.1D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 1.679589 9 C s 84 1.679589 10 C s - 278 1.677349 29 C s 292 1.677349 30 C s - 570 -1.677349 55 C s 584 -1.677349 56 C s - 778 -1.679589 75 C s 792 -1.679589 76 C s - 71 1.171350 9 C px 85 1.171350 10 C px - - Vector 727 Occ=0.000000D+00 E= 2.377000D+00 Symmetry=b3g - MO Center= 1.0D-07, -3.9D-11, -5.4D-13, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.403652 3 C d -1 29 0.403652 4 C d -1 - 843 0.403652 81 C d -1 857 0.403652 82 C d -1 - 103 0.338125 11 N d -1 769 0.338125 74 N d -1 - 47 0.209768 7 C d -1 61 0.209768 8 C d -1 - 811 0.209768 77 C d -1 825 0.209768 78 C d -1 - - Vector 728 Occ=0.000000D+00 E= 2.380696D+00 Symmetry=au - MO Center= -1.0D-07, -1.8D-10, -3.1D-13, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.384202 3 C d -1 29 0.384202 4 C d -1 - 843 -0.384202 81 C d -1 857 -0.384202 82 C d -1 - 103 0.297896 11 N d -1 769 -0.297896 74 N d -1 - 211 0.228701 22 C d 1 225 -0.228701 23 C d 1 - 651 0.228701 62 C d 1 665 -0.228701 63 C d 1 - - Vector 729 Occ=0.000000D+00 E= 2.384325D+00 Symmetry=b3u - MO Center= 1.0D-10, 5.4D-11, 1.4D-12, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 2.030462 9 C s 84 2.030462 10 C s - 778 -2.030462 75 C s 792 -2.030462 76 C s - 278 1.443332 29 C s 292 1.443332 30 C s - 570 -1.443332 55 C s 584 -1.443332 56 C s - 44 1.127894 7 C py 58 -1.127894 8 C py - - Vector 730 Occ=0.000000D+00 E= 2.384513D+00 Symmetry=ag - MO Center= 1.6D-10, -3.7D-11, 1.1D-12, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 2.027331 9 C s 84 2.027331 10 C s - 778 2.027331 75 C s 792 2.027331 76 C s - 278 1.423592 29 C s 292 1.423592 30 C s - 570 1.423592 55 C s 584 1.423592 56 C s - 144 -1.138148 16 C s 158 -1.138148 17 C s - - Vector 731 Occ=0.000000D+00 E= 2.389082D+00 Symmetry=b2g - MO Center= 5.1D-09, 3.4D-10, -5.8D-13, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 373 0.418612 37 N d 1 387 0.418612 38 N d 1 - 489 0.418612 47 N d 1 503 0.418612 48 N d 1 - 401 0.302846 39 C d 1 415 0.302846 40 C d 1 - 461 0.302846 45 C d 1 475 0.302846 46 C d 1 - 431 0.239322 42 C d 1 445 0.239322 43 C d 1 - - Vector 732 Occ=0.000000D+00 E= 2.394187D+00 Symmetry=b2u - MO Center= 5.7D-10, -6.1D-11, -1.1D-13, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 3.763792 29 C s 292 -3.763792 30 C s - 570 3.763792 55 C s 584 -3.763792 56 C s - 307 2.286504 31 C px 321 -2.286504 32 C px - 543 -2.286504 53 C px 557 2.286504 54 C px - 424 1.975354 42 C s 438 -1.975354 43 C s - - Vector 733 Occ=0.000000D+00 E= 2.395020D+00 Symmetry=b3g - MO Center= -9.9D-09, -2.8D-09, 1.7D-13, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.261474 16 C d 1 165 -0.261474 17 C d 1 - 711 -0.261474 68 C d 1 725 0.261474 69 C d 1 - 211 0.224693 22 C d 1 225 -0.224693 23 C d 1 - 651 -0.224693 62 C d 1 665 0.224693 63 C d 1 - 311 -0.218842 31 C d -1 325 -0.218842 32 C d -1 - - Vector 734 Occ=0.000000D+00 E= 2.402443D+00 Symmetry=b1g - MO Center= -4.9D-11, 8.8D-11, 5.5D-13, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.750844 29 C s 292 -2.750844 30 C s - 570 -2.750844 55 C s 584 2.750844 56 C s - 307 1.708088 31 C px 321 -1.708088 32 C px - 543 1.708088 53 C px 557 -1.708088 54 C px - 308 1.309822 31 C py 322 1.309822 32 C py - - Vector 735 Occ=0.000000D+00 E= 2.403735D+00 Symmetry=b2u - MO Center= 1.6D-10, -4.0D-11, 4.7D-13, r^2= 9.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 2.325380 9 C s 84 -2.325380 10 C s - 778 2.325380 75 C s 792 -2.325380 76 C s - 44 1.307224 7 C py 58 1.307224 8 C py - 808 1.307224 77 C py 822 1.307224 78 C py - 117 1.263659 14 C px 131 -1.263659 15 C px - - Vector 736 Occ=0.000000D+00 E= 2.406680D+00 Symmetry=b1g - MO Center= 7.6D-10, -8.1D-11, 6.2D-13, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 3.198561 9 C s 84 -3.198561 10 C s - 778 -3.198561 75 C s 792 3.198561 76 C s - 278 2.670326 29 C s 292 -2.670326 30 C s - 570 -2.670326 55 C s 584 2.670326 56 C s - 307 1.924295 31 C px 321 -1.924295 32 C px - - Vector 737 Occ=0.000000D+00 E= 2.408531D+00 Symmetry=b1u - MO Center= -1.2D-09, 2.6D-09, 2.6D-13, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 0.307248 28 N d 1 605 -0.307248 57 N d 1 - 373 0.260756 37 N d 1 387 0.260756 38 N d 1 - 489 -0.260756 47 N d 1 503 -0.260756 48 N d 1 - 345 0.255379 35 C d 1 359 0.255379 36 C d 1 - 517 -0.255379 49 C d 1 531 -0.255379 50 C d 1 - - Vector 738 Occ=0.000000D+00 E= 2.428211D+00 Symmetry=b2u - MO Center= 5.3D-11, 1.2D-11, -1.9D-13, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 3.697494 9 C s 84 -3.697494 10 C s - 778 3.697494 75 C s 792 -3.697494 76 C s - 424 -2.998542 42 C s 438 2.998542 43 C s - 10 -2.272456 3 C s 24 2.272456 4 C s - 838 -2.272456 81 C s 852 2.272456 82 C s - - Vector 739 Occ=0.000000D+00 E= 2.436802D+00 Symmetry=ag - MO Center= 1.9D-11, 1.2D-10, 3.2D-13, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.847228 29 C s 292 2.847228 30 C s - 570 2.847228 55 C s 584 2.847228 56 C s - 70 -2.234618 9 C s 84 -2.234618 10 C s - 778 -2.234618 75 C s 792 -2.234618 76 C s - 204 -1.860443 22 C s 218 -1.860443 23 C s - - Vector 740 Occ=0.000000D+00 E= 2.437559D+00 Symmetry=b3u - MO Center= 9.3D-11, -1.8D-11, 7.0D-13, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.872233 29 C s 292 2.872233 30 C s - 570 -2.872233 55 C s 584 -2.872233 56 C s - 70 -2.194921 9 C s 84 -2.194921 10 C s - 778 2.194921 75 C s 792 2.194921 76 C s - 204 -1.843100 22 C s 218 -1.843100 23 C s - - Vector 741 Occ=0.000000D+00 E= 2.441158D+00 Symmetry=b1g - MO Center= 3.6D-11, 6.9D-11, 7.2D-13, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 3.369237 9 C s 84 -3.369237 10 C s - 778 -3.369237 75 C s 792 3.369237 76 C s - 10 -2.034980 3 C s 24 2.034980 4 C s - 838 2.034980 81 C s 852 -2.034980 82 C s - 306 -2.010955 31 C s 320 2.010955 32 C s - - Vector 742 Occ=0.000000D+00 E= 2.445655D+00 Symmetry=b2g - MO Center= 8.5D-09, 4.0D-10, 2.0D-12, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 431 0.426521 42 C d 1 445 0.426521 43 C d 1 - 401 0.264572 39 C d 1 415 0.264572 40 C d 1 - 461 0.264572 45 C d 1 475 0.264572 46 C d 1 - 271 -0.246807 28 N d 1 605 -0.246807 57 N d 1 - 311 -0.195245 31 C d -1 325 0.195245 32 C d -1 - - Vector 743 Occ=0.000000D+00 E= 2.447403D+00 Symmetry=b1u - MO Center= -1.3D-08, 9.3D-12, 5.1D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 401 0.406704 39 C d 1 415 0.406704 40 C d 1 - 461 -0.406704 45 C d 1 475 -0.406704 46 C d 1 - 373 0.326402 37 N d 1 387 0.326402 38 N d 1 - 489 -0.326402 47 N d 1 503 -0.326402 48 N d 1 - 429 0.305221 42 C d -1 443 -0.305221 43 C d -1 - - Vector 744 Occ=0.000000D+00 E= 2.467744D+00 Symmetry=au - MO Center= 2.0D-08, -2.3D-10, -6.2D-13, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 0.346783 28 N d -1 603 -0.346783 57 N d -1 - 239 0.218430 24 C d 1 253 -0.218430 25 C d 1 - 623 0.218430 60 C d 1 637 -0.218430 61 C d 1 - 311 0.182060 31 C d -1 325 0.182060 32 C d -1 - 547 -0.182060 53 C d -1 561 -0.182060 54 C d -1 - - Vector 745 Occ=0.000000D+00 E= 2.473825D+00 Symmetry=b2u - MO Center= 5.0D-11, 3.3D-11, 2.1D-12, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 5.513270 42 C s 438 -5.513270 43 C s - 396 3.489161 39 C py 410 3.489161 40 C py - 456 3.489161 45 C py 470 3.489161 46 C py - 306 -2.560695 31 C s 320 2.560695 32 C s - 542 -2.560695 53 C s 556 2.560695 54 C s - - Vector 746 Occ=0.000000D+00 E= 2.476076D+00 Symmetry=b3u - MO Center= 8.3D-11, 2.1D-11, -1.0D-12, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 1.867469 31 C s 320 1.867469 32 C s - 542 -1.867469 53 C s 556 -1.867469 54 C s - 204 1.295231 22 C s 218 1.295231 23 C s - 644 -1.295231 62 C s 658 -1.295231 63 C s - 338 -1.211311 35 C s 352 -1.211311 36 C s - - Vector 747 Occ=0.000000D+00 E= 2.477189D+00 Symmetry=b3g - MO Center= 1.4D-07, -2.7D-09, 1.7D-14, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.358429 3 C d -1 29 0.358429 4 C d -1 - 843 0.358429 81 C d -1 857 0.358429 82 C d -1 - 123 0.215189 14 C d 1 137 -0.215189 15 C d 1 - 739 -0.215189 70 C d 1 753 0.215189 71 C d 1 - 47 -0.212902 7 C d -1 61 -0.212902 8 C d -1 - - Vector 748 Occ=0.000000D+00 E= 2.479129D+00 Symmetry=ag - MO Center= 4.5D-11, -4.0D-11, -3.4D-13, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 1.597320 31 C s 320 1.597320 32 C s - 542 1.597320 53 C s 556 1.597320 54 C s - 424 1.390564 42 C s 438 1.390564 43 C s - 204 1.139970 22 C s 218 1.139970 23 C s - 644 1.139970 62 C s 658 1.139970 63 C s - - Vector 749 Occ=0.000000D+00 E= 2.479617D+00 Symmetry=au - MO Center= -1.6D-07, -3.5D-11, 5.6D-15, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.328476 3 C d -1 29 0.328476 4 C d -1 - 843 -0.328476 81 C d -1 857 -0.328476 82 C d -1 - 47 -0.213532 7 C d -1 61 -0.213532 8 C d -1 - 811 0.213532 77 C d -1 825 0.213532 78 C d -1 - 17 -0.194818 3 C d 1 31 0.194818 4 C d 1 - - Vector 750 Occ=0.000000D+00 E= 2.493447D+00 Symmetry=b1u - MO Center= 2.1D-07, 3.3D-09, -4.9D-14, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 0.298521 14 C d 1 137 0.298521 15 C d 1 - 739 -0.298521 70 C d 1 753 -0.298521 71 C d 1 - 105 0.288639 11 N d 1 771 -0.288639 74 N d 1 - 47 -0.251978 7 C d -1 61 0.251978 8 C d -1 - 811 -0.251978 77 C d -1 825 0.251978 78 C d -1 - - Vector 751 Occ=0.000000D+00 E= 2.495355D+00 Symmetry=b2g - MO Center= -2.1D-07, 6.4D-10, 1.9D-13, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 0.303608 14 C d 1 137 0.303608 15 C d 1 - 739 0.303608 70 C d 1 753 0.303608 71 C d 1 - 105 0.295242 11 N d 1 771 0.295242 74 N d 1 - 47 -0.257884 7 C d -1 61 0.257884 8 C d -1 - 811 0.257884 77 C d -1 825 -0.257884 78 C d -1 - - Vector 752 Occ=0.000000D+00 E= 2.495993D+00 Symmetry=b2u - MO Center= 2.8D-11, -7.8D-11, 3.6D-13, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 4.130826 9 C s 84 -4.130826 10 C s - 278 -4.135511 29 C s 292 4.135511 30 C s - 570 -4.135511 55 C s 584 4.135511 56 C s - 778 4.130826 75 C s 792 -4.130826 76 C s - 424 2.742929 42 C s 438 -2.742929 43 C s - - Vector 753 Occ=0.000000D+00 E= 2.501126D+00 Symmetry=b3g - MO Center= -3.9D-09, -2.0D-10, -9.6D-13, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 0.362614 28 N d -1 603 0.362614 57 N d -1 - 239 0.242633 24 C d 1 253 -0.242633 25 C d 1 - 623 -0.242633 60 C d 1 637 0.242633 61 C d 1 - 313 0.222913 31 C d 1 327 -0.222913 32 C d 1 - 549 -0.222913 53 C d 1 563 0.222913 54 C d 1 - - Vector 754 Occ=0.000000D+00 E= 2.501875D+00 Symmetry=b1g - MO Center= 8.4D-12, -2.4D-10, 1.3D-13, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 -3.998939 29 C s 292 3.998939 30 C s - 570 3.998939 55 C s 584 -3.998939 56 C s - 70 3.928338 9 C s 84 -3.928338 10 C s - 778 -3.928338 75 C s 792 3.928338 76 C s - 204 2.823222 22 C s 218 -2.823222 23 C s - - Vector 755 Occ=0.000000D+00 E= 2.526969D+00 Symmetry=ag - MO Center= 2.3D-10, -3.6D-11, -1.2D-12, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 -0.937309 16 C s 158 -0.937309 17 C s - 704 -0.937309 68 C s 718 -0.937309 69 C s - 10 0.884131 3 C s 24 0.884131 4 C s - 838 0.884131 81 C s 852 0.884131 82 C s - 44 -0.879124 7 C py 58 0.879124 8 C py - - Vector 756 Occ=0.000000D+00 E= 2.528191D+00 Symmetry=b3u - MO Center= 2.1D-10, -4.4D-11, -1.3D-12, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 -1.039724 16 C s 158 -1.039724 17 C s - 704 1.039724 68 C s 718 1.039724 69 C s - 10 0.971024 3 C s 24 0.971024 4 C s - 838 -0.971024 81 C s 852 -0.971024 82 C s - 44 -0.906586 7 C py 58 0.906586 8 C py - - Vector 757 Occ=0.000000D+00 E= 2.541965D+00 Symmetry=b1u - MO Center= 4.9D-08, -1.2D-10, 1.8D-11, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 239 0.284433 24 C d 1 253 0.284433 25 C d 1 - 623 -0.284433 60 C d 1 637 -0.284433 61 C d 1 - 345 -0.274194 35 C d 1 359 -0.274194 36 C d 1 - 517 0.274194 49 C d 1 531 0.274194 50 C d 1 - 371 -0.173530 37 N d -1 385 0.173530 38 N d -1 - - Vector 758 Occ=0.000000D+00 E= 2.546109D+00 Symmetry=ag - MO Center= 9.4D-11, -6.2D-11, -1.8D-11, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.735449 29 C s 292 1.735449 30 C s - 570 1.735449 55 C s 584 1.735449 56 C s - 424 -1.480950 42 C s 438 -1.480950 43 C s - 308 1.421746 31 C py 322 -1.421746 32 C py - 544 1.421746 53 C py 558 -1.421746 54 C py - - Vector 759 Occ=0.000000D+00 E= 2.550539D+00 Symmetry=b2g - MO Center= -4.9D-08, -1.4D-10, 1.8D-12, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 345 -0.284103 35 C d 1 359 -0.284103 36 C d 1 - 517 -0.284103 49 C d 1 531 -0.284103 50 C d 1 - 239 0.270697 24 C d 1 253 0.270697 25 C d 1 - 623 0.270697 60 C d 1 637 0.270697 61 C d 1 - 371 -0.196667 37 N d -1 385 0.196667 38 N d -1 - - Vector 760 Occ=0.000000D+00 E= 2.562914D+00 Symmetry=b1g - MO Center= -1.9D-10, -3.9D-11, 7.8D-14, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.465685 3 C s 24 -1.465685 4 C s - 838 -1.465685 81 C s 852 1.465685 82 C s - 395 -1.401508 39 C px 409 1.401508 40 C px - 455 -1.401508 45 C px 469 1.401508 46 C px - 43 1.285416 7 C px 57 -1.285416 8 C px - - Vector 761 Occ=0.000000D+00 E= 2.566843D+00 Symmetry=b2u - MO Center= -9.6D-11, -2.3D-11, 5.1D-13, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 2.277982 35 C px 353 -2.277982 36 C px - 511 -2.277982 49 C px 525 2.277982 50 C px - 424 -2.157329 42 C s 438 2.157329 43 C s - 307 1.854832 31 C px 321 -1.854832 32 C px - 543 -1.854832 53 C px 557 1.854832 54 C px - - Vector 762 Occ=0.000000D+00 E= 2.566869D+00 Symmetry=au - MO Center= 3.3D-08, -1.0D-09, 1.0D-12, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.222013 7 C d 1 63 -0.222013 8 C d 1 - 813 0.222013 77 C d 1 827 -0.222013 78 C d 1 - 237 -0.198507 24 C d -1 251 -0.198507 25 C d -1 - 621 0.198507 60 C d -1 635 0.198507 61 C d -1 - 121 0.195575 14 C d -1 135 0.195575 15 C d -1 - - Vector 763 Occ=0.000000D+00 E= 2.570475D+00 Symmetry=b3u - MO Center= -7.4D-11, -3.7D-12, -2.8D-12, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 -1.980329 29 C s 292 -1.980329 30 C s - 570 1.980329 55 C s 584 1.980329 56 C s - 264 1.890485 28 N s 598 -1.890485 57 N s - 308 -1.766286 31 C py 322 1.766286 32 C py - 544 1.766286 53 C py 558 -1.766286 54 C py - - Vector 764 Occ=0.000000D+00 E= 2.577291D+00 Symmetry=b3g - MO Center= -3.3D-08, -1.1D-09, 9.4D-13, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.254572 7 C d 1 63 -0.254572 8 C d 1 - 813 -0.254572 77 C d 1 827 0.254572 78 C d 1 - 17 0.199894 3 C d 1 31 -0.199894 4 C d 1 - 845 -0.199894 81 C d 1 859 0.199894 82 C d 1 - 103 -0.190318 11 N d -1 769 -0.190318 74 N d -1 - - Vector 765 Occ=0.000000D+00 E= 2.581764D+00 Symmetry=b1g - MO Center= 1.7D-12, -2.2D-11, -1.0D-13, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 2.801927 37 N s 380 -2.801927 38 N s - 482 -2.801927 47 N s 496 2.801927 48 N s - 396 2.392149 39 C py 410 2.392149 40 C py - 456 -2.392149 45 C py 470 -2.392149 46 C py - 395 2.346797 39 C px 409 -2.346797 40 C px - - Vector 766 Occ=0.000000D+00 E= 2.594136D+00 Symmetry=b2u - MO Center= 1.2D-10, -7.7D-11, -8.1D-13, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 2.152426 42 C s 438 -2.152426 43 C s - 339 -1.857146 35 C px 353 1.857146 36 C px - 511 1.857146 49 C px 525 -1.857146 50 C px - 395 -1.794305 39 C px 409 1.794305 40 C px - 455 1.794305 45 C px 469 -1.794305 46 C px - - Vector 767 Occ=0.000000D+00 E= 2.608082D+00 Symmetry=b1g - MO Center= -3.8D-11, -1.6D-10, -8.9D-13, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 2.853759 35 C px 353 -2.853759 36 C px - 511 2.853759 49 C px 525 -2.853759 50 C px - 366 -2.497401 37 N s 380 2.497401 38 N s - 482 2.497401 47 N s 496 -2.497401 48 N s - 307 2.308341 31 C px 321 -2.308341 32 C px - - Vector 768 Occ=0.000000D+00 E= 2.612484D+00 Symmetry=b2u - MO Center= -2.3D-11, -2.6D-11, 6.5D-14, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 3.705727 39 C s 408 -3.705727 40 C s - 454 3.705727 45 C s 468 -3.705727 46 C s - 424 -3.526341 42 C s 438 3.526341 43 C s - 366 3.372030 37 N s 380 -3.372030 38 N s - 482 3.372030 47 N s 496 -3.372030 48 N s - - Vector 769 Occ=0.000000D+00 E= 2.613195D+00 Symmetry=b1u - MO Center= -3.8D-11, 9.0D-10, 4.3D-14, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.284939 14 C d -1 135 -0.284939 15 C d -1 - 737 0.284939 70 C d -1 751 -0.284939 71 C d -1 - 237 -0.279008 24 C d -1 251 0.279008 25 C d -1 - 621 -0.279008 60 C d -1 635 0.279008 61 C d -1 - 183 -0.232836 20 N d 1 197 -0.232836 21 N d 1 - - Vector 770 Occ=0.000000D+00 E= 2.613244D+00 Symmetry=b2g - MO Center= -2.3D-12, 8.2D-10, -2.7D-14, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.285212 14 C d -1 135 -0.285212 15 C d -1 - 737 -0.285212 70 C d -1 751 0.285212 71 C d -1 - 237 -0.278429 24 C d -1 251 0.278429 25 C d -1 - 621 0.278429 60 C d -1 635 -0.278429 61 C d -1 - 183 -0.233610 20 N d 1 197 -0.233610 21 N d 1 - - Vector 771 Occ=0.000000D+00 E= 2.623818D+00 Symmetry=au - MO Center= 1.1D-08, -1.6D-10, -1.6D-13, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.244479 7 C d 1 63 -0.244479 8 C d 1 - 813 0.244479 77 C d 1 827 -0.244479 78 C d 1 - 345 -0.231078 35 C d 1 359 0.231078 36 C d 1 - 517 -0.231078 49 C d 1 531 0.231078 50 C d 1 - 399 -0.216814 39 C d -1 413 -0.216814 40 C d -1 - - Vector 772 Occ=0.000000D+00 E= 2.641770D+00 Symmetry=ag - MO Center= 5.5D-11, -5.7D-12, 1.2D-12, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 2.587497 9 C s 84 2.587497 10 C s - 778 2.587497 75 C s 792 2.587497 76 C s - 98 -2.254939 11 N s 764 -2.254939 74 N s - 176 -1.522681 20 N s 190 -1.522681 21 N s - 672 -1.522681 64 N s 686 -1.522681 65 N s - - Vector 773 Occ=0.000000D+00 E= 2.643003D+00 Symmetry=b3u - MO Center= 5.4D-12, 5.1D-11, 9.3D-13, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 2.400556 9 C s 84 2.400556 10 C s - 778 -2.400556 75 C s 792 -2.400556 76 C s - 98 -2.041768 11 N s 764 2.041768 74 N s - 176 -1.555131 20 N s 190 -1.555131 21 N s - 672 1.555131 64 N s 686 1.555131 65 N s - - Vector 774 Occ=0.000000D+00 E= 2.643009D+00 Symmetry=b3g - MO Center= -1.2D-08, -3.8D-11, 7.7D-15, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.265833 7 C d 1 63 -0.265833 8 C d 1 - 813 -0.265833 77 C d 1 827 0.265833 78 C d 1 - 103 -0.236758 11 N d -1 769 -0.236758 74 N d -1 - 121 -0.196972 14 C d -1 135 -0.196972 15 C d -1 - 737 -0.196972 70 C d -1 751 -0.196972 71 C d -1 - - Vector 775 Occ=0.000000D+00 E= 2.646924D+00 Symmetry=au - MO Center= 3.1D-09, 7.3D-11, 8.5D-13, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 431 0.395198 42 C d 1 445 -0.395198 43 C d 1 - 401 0.328417 39 C d 1 415 -0.328417 40 C d 1 - 461 0.328417 45 C d 1 475 -0.328417 46 C d 1 - 373 0.220889 37 N d 1 387 -0.220889 38 N d 1 - 489 0.220889 47 N d 1 503 -0.220889 48 N d 1 - - Vector 776 Occ=0.000000D+00 E= 2.662669D+00 Symmetry=au - MO Center= 1.1D-08, -3.5D-10, 1.7D-13, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 183 0.247564 20 N d 1 197 -0.247564 21 N d 1 - 679 0.247564 64 N d 1 693 -0.247564 65 N d 1 - 121 -0.201905 14 C d -1 135 -0.201905 15 C d -1 - 737 0.201905 70 C d -1 751 0.201905 71 C d -1 - 237 0.195209 24 C d -1 251 0.195209 25 C d -1 - - Vector 777 Occ=0.000000D+00 E= 2.674212D+00 Symmetry=b1g - MO Center= 1.3D-11, 2.1D-11, -3.7D-13, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.474531 3 C s 24 -2.474531 4 C s - 838 -2.474531 81 C s 852 2.474531 82 C s - 70 -2.258502 9 C s 84 2.258502 10 C s - 778 2.258502 75 C s 792 -2.258502 76 C s - 176 1.893298 20 N s 190 -1.893298 21 N s - - Vector 778 Occ=0.000000D+00 E= 2.674586D+00 Symmetry=b2u - MO Center= 1.4D-11, 1.4D-11, -3.9D-13, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.531705 3 C s 24 -2.531705 4 C s - 838 2.531705 81 C s 852 -2.531705 82 C s - 70 -2.355770 9 C s 84 2.355770 10 C s - 778 -2.355770 75 C s 792 2.355770 76 C s - 176 1.758929 20 N s 190 -1.758929 21 N s - - Vector 779 Occ=0.000000D+00 E= 2.682929D+00 Symmetry=b3u - MO Center= -6.7D-11, 4.5D-11, -2.2D-13, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 -2.360805 22 C s 218 -2.360805 23 C s - 644 2.360805 62 C s 658 2.360805 63 C s - 144 2.205809 16 C s 158 2.205809 17 C s - 704 -2.205809 68 C s 718 -2.205809 69 C s - 264 -2.104856 28 N s 598 2.104856 57 N s - - Vector 780 Occ=0.000000D+00 E= 2.685087D+00 Symmetry=b3g - MO Center= -8.5D-09, -9.2D-10, 8.0D-12, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 239 0.266724 24 C d 1 253 -0.266724 25 C d 1 - 623 -0.266724 60 C d 1 637 0.266724 61 C d 1 - 401 -0.237997 39 C d 1 415 0.237997 40 C d 1 - 461 0.237997 45 C d 1 475 -0.237997 46 C d 1 - 283 -0.204000 29 C d -1 297 -0.204000 30 C d -1 - - Vector 781 Occ=0.000000D+00 E= 2.686690D+00 Symmetry=ag - MO Center= -5.5D-11, 2.5D-11, -3.3D-13, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 2.519092 28 N s 598 2.519092 57 N s - 204 2.371916 22 C s 218 2.371916 23 C s - 644 2.371916 62 C s 658 2.371916 63 C s - 144 -2.211269 16 C s 158 -2.211269 17 C s - 704 -2.211269 68 C s 718 -2.211269 69 C s - - Vector 782 Occ=0.000000D+00 E= 2.686732D+00 Symmetry=b1g - MO Center= 1.6D-12, 1.1D-10, -9.1D-13, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 3.287284 29 C s 292 -3.287284 30 C s - 570 -3.287284 55 C s 584 3.287284 56 C s - 340 -2.549266 35 C py 354 -2.549266 36 C py - 512 2.549266 49 C py 526 2.549266 50 C py - 144 2.260871 16 C s 158 -2.260871 17 C s - - Vector 783 Occ=0.000000D+00 E= 2.687538D+00 Symmetry=b2u - MO Center= 4.1D-11, 2.0D-12, -7.8D-12, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 4.478652 42 C s 438 -4.478652 43 C s - 366 -3.575763 37 N s 380 3.575763 38 N s - 482 -3.575763 47 N s 496 3.575763 48 N s - 340 -3.532352 35 C py 354 -3.532352 36 C py - 512 -3.532352 49 C py 526 -3.532352 50 C py - - Vector 784 Occ=0.000000D+00 E= 2.702346D+00 Symmetry=b3g - MO Center= 1.4D-08, -1.5D-10, 1.5D-13, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 345 0.318141 35 C d 1 359 -0.318141 36 C d 1 - 517 -0.318141 49 C d 1 531 0.318141 50 C d 1 - 269 0.316146 28 N d -1 603 0.316146 57 N d -1 - 313 0.294584 31 C d 1 327 -0.294584 32 C d 1 - 549 -0.294584 53 C d 1 563 0.294584 54 C d 1 - - Vector 785 Occ=0.000000D+00 E= 2.716080D+00 Symmetry=au - MO Center= -2.0D-08, -2.0D-09, 1.8D-13, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 0.254369 11 N d -1 769 -0.254369 74 N d -1 - 269 -0.227294 28 N d -1 603 0.227294 57 N d -1 - 431 0.218169 42 C d 1 445 -0.218169 43 C d 1 - 47 0.206846 7 C d -1 61 0.206846 8 C d -1 - 811 -0.206846 77 C d -1 825 -0.206846 78 C d -1 - - Vector 786 Occ=0.000000D+00 E= 2.731334D+00 Symmetry=b2u - MO Center= -3.3D-11, -9.0D-11, -6.8D-13, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 3.124054 29 C s 292 -3.124054 30 C s - 570 3.124054 55 C s 584 -3.124054 56 C s - 394 2.085465 39 C s 408 -2.085465 40 C s - 454 2.085465 45 C s 468 -2.085465 46 C s - 233 -2.016897 24 C px 247 2.016897 25 C px - - Vector 787 Occ=0.000000D+00 E= 2.732334D+00 Symmetry=b3g - MO Center= 5.9D-08, -4.9D-09, 7.8D-14, r^2= 9.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 0.307596 11 N d -1 769 0.307596 74 N d -1 - 123 0.293227 14 C d 1 137 -0.293227 15 C d 1 - 739 -0.293227 70 C d 1 753 0.293227 71 C d 1 - 47 0.256978 7 C d -1 61 0.256978 8 C d -1 - 811 0.256978 77 C d -1 825 0.256978 78 C d -1 - - Vector 788 Occ=0.000000D+00 E= 2.738250D+00 Symmetry=au - MO Center= -6.0D-08, 3.0D-11, -7.9D-15, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 0.235997 14 C d 1 137 -0.235997 15 C d 1 - 739 0.235997 70 C d 1 753 -0.235997 71 C d 1 - 103 0.233560 11 N d -1 769 -0.233560 74 N d -1 - 269 0.226636 28 N d -1 603 -0.226636 57 N d -1 - 239 -0.212178 24 C d 1 253 0.212178 25 C d 1 - - Vector 789 Occ=0.000000D+00 E= 2.738272D+00 Symmetry=ag - MO Center= -2.1D-11, 2.3D-12, -1.9D-13, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.781105 29 C s 292 1.781105 30 C s - 570 1.781105 55 C s 584 1.781105 56 C s - 306 -1.606416 31 C s 320 -1.606416 32 C s - 542 -1.606416 53 C s 556 -1.606416 54 C s - 366 1.290910 37 N s 380 1.290910 38 N s - - Vector 790 Occ=0.000000D+00 E= 2.745334D+00 Symmetry=b1u - MO Center= -4.9D-11, 4.0D-09, -9.4D-15, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.324264 7 C d -1 61 -0.324264 8 C d -1 - 811 0.324264 77 C d -1 825 -0.324264 78 C d -1 - 105 -0.288488 11 N d 1 771 0.288488 74 N d 1 - 123 0.247856 14 C d 1 137 0.247856 15 C d 1 - 739 -0.247856 70 C d 1 753 -0.247856 71 C d 1 - - Vector 791 Occ=0.000000D+00 E= 2.745492D+00 Symmetry=b2g - MO Center= -4.5D-11, 2.4D-09, -2.5D-14, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.327251 7 C d -1 61 -0.327251 8 C d -1 - 811 -0.327251 77 C d -1 825 0.327251 78 C d -1 - 105 -0.291095 11 N d 1 771 -0.291095 74 N d 1 - 123 0.250884 14 C d 1 137 0.250884 15 C d 1 - 739 0.250884 70 C d 1 753 0.250884 71 C d 1 - - Vector 792 Occ=0.000000D+00 E= 2.758544D+00 Symmetry=b1u - MO Center= -4.4D-11, 2.1D-09, 5.7D-14, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 311 0.321936 31 C d -1 325 -0.321936 32 C d -1 - 547 0.321936 53 C d -1 561 -0.321936 54 C d -1 - 239 -0.265641 24 C d 1 253 -0.265641 25 C d 1 - 623 0.265641 60 C d 1 637 0.265641 61 C d 1 - 271 0.263082 28 N d 1 605 -0.263082 57 N d 1 - - Vector 793 Occ=0.000000D+00 E= 2.758854D+00 Symmetry=b2g - MO Center= -3.7D-11, 1.6D-10, 2.6D-14, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 311 0.324982 31 C d -1 325 -0.324982 32 C d -1 - 547 -0.324982 53 C d -1 561 0.324982 54 C d -1 - 239 -0.266567 24 C d 1 253 -0.266567 25 C d 1 - 271 0.265461 28 N d 1 605 0.265461 57 N d 1 - 623 -0.266567 60 C d 1 637 -0.266567 61 C d 1 - - Vector 794 Occ=0.000000D+00 E= 2.768257D+00 Symmetry=ag - MO Center= -6.8D-11, -4.6D-12, -6.0D-13, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 2.590868 42 C s 438 2.590868 43 C s - 366 -2.336004 37 N s 380 -2.336004 38 N s - 482 -2.336004 47 N s 496 -2.336004 48 N s - 264 -2.238287 28 N s 598 -2.238287 57 N s - 338 1.586973 35 C s 352 1.586973 36 C s - - Vector 795 Occ=0.000000D+00 E= 2.769048D+00 Symmetry=b3u - MO Center= 2.2D-11, -4.3D-11, 1.1D-13, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 3.084486 37 N s 380 3.084486 38 N s - 482 -3.084486 47 N s 496 -3.084486 48 N s - 264 2.135360 28 N s 598 -2.135360 57 N s - 394 -1.676434 39 C s 408 -1.676434 40 C s - 454 1.676434 45 C s 468 1.676434 46 C s - - Vector 796 Occ=0.000000D+00 E= 2.784246D+00 Symmetry=b1g - MO Center= 4.6D-12, -3.5D-11, -5.0D-13, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 4.445963 39 C py 410 4.445963 40 C py - 456 -4.445963 45 C py 470 -4.445963 46 C py - 366 3.359961 37 N s 380 -3.359961 38 N s - 482 -3.359961 47 N s 496 3.359961 48 N s - 339 -3.051149 35 C px 353 3.051149 36 C px - - Vector 797 Occ=0.000000D+00 E= 2.828609D+00 Symmetry=ag - MO Center= 2.8D-11, -2.6D-11, -5.0D-13, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.198820 11 N s 764 3.198820 74 N s - 176 -2.734320 20 N s 190 -2.734320 21 N s - 672 -2.734320 64 N s 686 -2.734320 65 N s - 264 2.141478 28 N s 598 2.141478 57 N s - 424 1.324488 42 C s 438 1.324488 43 C s - - Vector 798 Occ=0.000000D+00 E= 2.830650D+00 Symmetry=b3u - MO Center= -6.6D-12, 1.0D-11, -3.2D-13, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.138689 11 N s 764 -3.138689 74 N s - 176 -2.796924 20 N s 190 -2.796924 21 N s - 672 2.796924 64 N s 686 2.796924 65 N s - 264 1.690117 28 N s 598 -1.690117 57 N s - 366 -1.490941 37 N s 380 -1.490941 38 N s - - Vector 799 Occ=0.000000D+00 E= 2.830913D+00 Symmetry=b3g - MO Center= 5.3D-09, 5.5D-12, 1.6D-13, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 373 0.378624 37 N d 1 387 -0.378624 38 N d 1 - 489 -0.378624 47 N d 1 503 0.378624 48 N d 1 - 343 0.346262 35 C d -1 357 0.346262 36 C d -1 - 515 0.346262 49 C d -1 529 0.346262 50 C d -1 - 345 0.266215 35 C d 1 359 -0.266215 36 C d 1 - - Vector 800 Occ=0.000000D+00 E= 2.834882D+00 Symmetry=b1g - MO Center= -3.3D-13, -2.3D-11, 2.3D-13, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 3.646141 35 C s 352 -3.646141 36 C s - 510 -3.646141 49 C s 524 3.646141 50 C s - 340 2.667170 35 C py 354 2.667170 36 C py - 512 -2.667170 49 C py 526 -2.667170 50 C py - 278 -1.587544 29 C s 292 1.587544 30 C s - - Vector 801 Occ=0.000000D+00 E= 2.847470D+00 Symmetry=b3u - MO Center= -7.6D-12, 2.7D-11, -2.5D-14, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 2.733995 16 C s 158 2.733995 17 C s - 704 -2.733995 68 C s 718 -2.733995 69 C s - 204 -2.520781 22 C s 218 -2.520781 23 C s - 644 2.520781 62 C s 658 2.520781 63 C s - 264 2.012353 28 N s 598 -2.012353 57 N s - - Vector 802 Occ=0.000000D+00 E= 2.850056D+00 Symmetry=ag - MO Center= 9.2D-12, 2.7D-11, -8.8D-14, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 2.821612 16 C s 158 2.821612 17 C s - 704 2.821612 68 C s 718 2.821612 69 C s - 204 -2.780299 22 C s 218 -2.780299 23 C s - 644 -2.780299 62 C s 658 -2.780299 63 C s - 98 -2.096127 11 N s 764 -2.096127 74 N s - - Vector 803 Occ=0.000000D+00 E= 2.857394D+00 Symmetry=au - MO Center= -5.9D-09, 8.7D-12, 2.0D-14, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 399 -0.341896 39 C d -1 413 -0.341896 40 C d -1 - 459 0.341896 45 C d -1 473 0.341896 46 C d -1 - 373 0.328758 37 N d 1 387 -0.328758 38 N d 1 - 489 0.328758 47 N d 1 503 -0.328758 48 N d 1 - 343 0.291576 35 C d -1 357 0.291576 36 C d -1 - - Vector 804 Occ=0.000000D+00 E= 2.857579D+00 Symmetry=b3u - MO Center= -4.9D-11, 1.0D-11, -6.7D-14, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 1.546212 31 C s 320 1.546212 32 C s - 542 -1.546212 53 C s 556 -1.546212 54 C s - 204 1.521813 22 C s 218 1.521813 23 C s - 644 -1.521813 62 C s 658 -1.521813 63 C s - 98 1.384704 11 N s 764 -1.384704 74 N s - - Vector 805 Occ=0.000000D+00 E= 2.865719D+00 Symmetry=b2u - MO Center= 6.6D-11, 4.4D-11, -4.4D-14, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.958057 3 C s 24 -3.958057 4 C s - 838 3.958057 81 C s 852 -3.958057 82 C s - 338 2.454336 35 C s 352 -2.454336 36 C s - 510 2.454336 49 C s 524 -2.454336 50 C s - 116 2.083924 14 C s 130 -2.083924 15 C s - - Vector 806 Occ=0.000000D+00 E= 2.868465D+00 Symmetry=b1g - MO Center= 5.4D-11, 3.9D-11, -4.2D-15, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.967935 3 C s 24 -3.967935 4 C s - 838 -3.967935 81 C s 852 3.967935 82 C s - 338 2.210571 35 C s 352 -2.210571 36 C s - 510 -2.210571 49 C s 524 2.210571 50 C s - 116 2.078778 14 C s 130 -2.078778 15 C s - - Vector 807 Occ=0.000000D+00 E= 2.881780D+00 Symmetry=ag - MO Center= -4.1D-11, 1.7D-08, 3.1D-14, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 1.613377 22 C s 218 1.613377 23 C s - 644 1.613377 62 C s 658 1.613377 63 C s - 144 -1.157759 16 C s 158 -1.157759 17 C s - 704 -1.157759 68 C s 718 -1.157759 69 C s - 232 -1.019844 24 C s 246 -1.019844 25 C s - - Vector 808 Occ=0.000000D+00 E= 2.885389D+00 Symmetry=b3u - MO Center= -1.2D-08, 1.5D-12, 1.1D-13, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 -1.909327 22 C s 218 -1.909327 23 C s - 644 1.909327 62 C s 658 1.909327 63 C s - 144 1.790241 16 C s 158 1.790241 17 C s - 704 -1.790241 68 C s 718 -1.790241 69 C s - 145 0.776895 16 C px 159 0.776895 17 C px - - Vector 809 Occ=0.000000D+00 E= 2.885863D+00 Symmetry=b2u - MO Center= -1.4D-07, -2.0D-08, 1.9D-13, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 2.636691 16 C s 158 -2.636691 17 C s - 704 2.636691 68 C s 718 -2.636691 69 C s - 204 -2.513122 22 C s 218 2.513122 23 C s - 644 -2.513122 62 C s 658 2.513122 63 C s - 338 -2.085735 35 C s 352 2.085735 36 C s - - Vector 810 Occ=0.000000D+00 E= 2.893634D+00 Symmetry=ag - MO Center= -7.0D-09, 1.1D-09, 9.2D-14, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 2.014211 16 C s 158 2.014211 17 C s - 704 2.014211 68 C s 718 2.014211 69 C s - 204 -1.591314 22 C s 218 -1.591314 23 C s - 644 -1.591314 62 C s 658 -1.591314 63 C s - 278 1.506848 29 C s 292 1.506848 30 C s - - Vector 811 Occ=0.000000D+00 E= 2.894966D+00 Symmetry=b1g - MO Center= 1.4D-07, 6.0D-13, 8.6D-17, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 2.448542 16 C s 158 -2.448542 17 C s - 704 -2.448542 68 C s 718 2.448542 69 C s - 204 -2.223003 22 C s 218 2.223003 23 C s - 644 2.223003 62 C s 658 -2.223003 63 C s - 278 2.036493 29 C s 292 -2.036493 30 C s - - Vector 812 Occ=0.000000D+00 E= 2.907248D+00 Symmetry=b3u - MO Center= 2.4D-08, -3.7D-09, 1.0D-13, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 2.142830 29 C s 292 2.142830 30 C s - 570 -2.142830 55 C s 584 -2.142830 56 C s - 306 -1.813865 31 C s 320 -1.813865 32 C s - 542 1.813865 53 C s 556 1.813865 54 C s - 144 1.478882 16 C s 158 1.478882 17 C s - - Vector 813 Occ=0.000000D+00 E= 2.917370D+00 Symmetry=b1g - MO Center= 3.8D-09, 4.8D-09, 1.3D-13, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 2.872482 39 C s 408 -2.872482 40 C s - 454 -2.872482 45 C s 468 2.872482 46 C s - 396 2.338180 39 C py 410 2.338180 40 C py - 456 -2.338180 45 C py 470 -2.338180 46 C py - 10 -1.991064 3 C s 24 1.991064 4 C s - - Vector 814 Occ=0.000000D+00 E= 2.925896D+00 Symmetry=ag - MO Center= -1.5D-10, -6.7D-11, -1.3D-12, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 6.301777 42 C s 438 6.301777 43 C s - 394 -3.874015 39 C s 408 -3.874015 40 C s - 454 -3.874015 45 C s 468 -3.874015 46 C s - 426 2.464368 42 C py 440 -2.464368 43 C py - 395 -1.738483 39 C px 409 -1.738483 40 C px - - Vector 815 Occ=0.000000D+00 E= 2.928185D+00 Symmetry=b2u - MO Center= 2.9D-11, 2.0D-09, -5.3D-15, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.151158 3 C s 24 -3.151158 4 C s - 838 3.151158 81 C s 852 -3.151158 82 C s - 42 -2.487809 7 C s 56 2.487809 8 C s - 806 -2.487809 77 C s 820 2.487809 78 C s - 204 1.837397 22 C s 218 -1.837397 23 C s - - Vector 816 Occ=0.000000D+00 E= 2.941036D+00 Symmetry=b2u - MO Center= 8.2D-11, 1.8D-10, 1.3D-13, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 2.708446 31 C s 320 -2.708446 32 C s - 542 2.708446 53 C s 556 -2.708446 54 C s - 424 -2.685440 42 C s 438 2.685440 43 C s - 338 -2.415196 35 C s 352 2.415196 36 C s - 510 -2.415196 49 C s 524 2.415196 50 C s - - Vector 817 Occ=0.000000D+00 E= 2.943440D+00 Symmetry=b1g - MO Center= 2.1D-10, -5.8D-10, -1.8D-14, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.983100 3 C s 24 -2.983100 4 C s - 838 -2.983100 81 C s 852 2.983100 82 C s - 42 -2.853778 7 C s 56 2.853778 8 C s - 806 2.853778 77 C s 820 -2.853778 78 C s - 232 -2.079640 24 C s 246 2.079640 25 C s - - Vector 818 Occ=0.000000D+00 E= 2.945864D+00 Symmetry=b3u - MO Center= 7.6D-10, 1.6D-11, 1.1D-13, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 3.063076 9 C s 84 3.063076 10 C s - 778 -3.063076 75 C s 792 -3.063076 76 C s - 42 -2.613148 7 C s 56 -2.613148 8 C s - 806 2.613148 77 C s 820 2.613148 78 C s - 116 -2.471586 14 C s 130 -2.471586 15 C s - - Vector 819 Occ=0.000000D+00 E= 2.946036D+00 Symmetry=ag - MO Center= -7.9D-09, -2.6D-10, 7.6D-14, r^2= 9.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 3.084300 9 C s 84 3.084300 10 C s - 778 3.084300 75 C s 792 3.084300 76 C s - 42 -2.694650 7 C s 56 -2.694650 8 C s - 806 -2.694650 77 C s 820 -2.694650 78 C s - 116 -2.370921 14 C s 130 -2.370921 15 C s - - Vector 820 Occ=0.000000D+00 E= 2.946385D+00 Symmetry=b1g - MO Center= 2.7D-10, 6.0D-12, 4.1D-14, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 -1.367789 35 C s 352 1.367789 36 C s - 510 1.367789 49 C s 524 -1.367789 50 C s - 306 1.299795 31 C s 320 -1.299795 32 C s - 542 -1.299795 53 C s 556 1.299795 54 C s - 100 1.233313 11 N py 766 -1.233313 74 N py - - Vector 821 Occ=0.000000D+00 E= 2.951082D+00 Symmetry=b2u - MO Center= 6.1D-12, -5.1D-10, 1.2D-13, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 3.496360 42 C s 438 -3.496360 43 C s - 338 2.905312 35 C s 352 -2.905312 36 C s - 510 2.905312 49 C s 524 -2.905312 50 C s - 306 -2.235634 31 C s 320 2.235634 32 C s - 394 -2.241330 39 C s 408 2.241330 40 C s - - Vector 822 Occ=0.000000D+00 E= 2.975815D+00 Symmetry=b2u - MO Center= 3.0D-11, 1.4D-09, -1.8D-13, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 3.736861 35 C s 352 -3.736861 36 C s - 510 3.736861 49 C s 524 -3.736861 50 C s - 340 3.667299 35 C py 354 3.667299 36 C py - 512 3.667299 49 C py 526 3.667299 50 C py - 394 -3.579675 39 C s 408 3.579675 40 C s - - Vector 823 Occ=0.000000D+00 E= 2.978439D+00 Symmetry=b1g - MO Center= -4.9D-10, -2.1D-10, 7.4D-14, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 -2.099637 29 C s 292 2.099637 30 C s - 570 2.099637 55 C s 584 -2.099637 56 C s - 232 2.017030 24 C s 246 -2.017030 25 C s - 616 -2.017030 60 C s 630 2.017030 61 C s - 70 1.784230 9 C s 84 -1.784230 10 C s - - Vector 824 Occ=0.000000D+00 E= 2.984157D+00 Symmetry=b3u - MO Center= 3.8D-10, -3.0D-11, 3.7D-13, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 -2.171937 31 C s 320 -2.171937 32 C s - 542 2.171937 53 C s 556 2.171937 54 C s - 98 2.122919 11 N s 764 -2.122919 74 N s - 176 1.712590 20 N s 190 1.712590 21 N s - 672 -1.712590 64 N s 686 -1.712590 65 N s - - Vector 825 Occ=0.000000D+00 E= 2.985233D+00 Symmetry=ag - MO Center= 3.2D-10, -8.9D-11, 2.7D-13, r^2= 9.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 2.192772 11 N s 764 2.192772 74 N s - 204 -1.602662 22 C s 218 -1.602662 23 C s - 644 -1.602662 62 C s 658 -1.602662 63 C s - 176 1.458602 20 N s 190 1.458602 21 N s - 672 1.458602 64 N s 686 1.458602 65 N s - - Vector 826 Occ=0.000000D+00 E= 2.986685D+00 Symmetry=b3u - MO Center= -1.8D-10, -5.0D-12, -1.3D-13, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 2.451171 28 N s 598 -2.451171 57 N s - 232 -2.226767 24 C s 246 -2.226767 25 C s - 616 2.226767 60 C s 630 2.226767 61 C s - 278 2.202153 29 C s 292 2.202153 30 C s - 570 -2.202153 55 C s 584 -2.202153 56 C s - - Vector 827 Occ=0.000000D+00 E= 2.987108D+00 Symmetry=b2u - MO Center= 1.3D-11, -2.7D-10, -4.0D-14, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 232 -2.715202 24 C s 246 2.715202 25 C s - 616 -2.715202 60 C s 630 2.715202 61 C s - 116 2.665831 14 C s 130 -2.665831 15 C s - 732 2.665831 70 C s 746 -2.665831 71 C s - 338 -2.636414 35 C s 352 2.636414 36 C s - - Vector 828 Occ=0.000000D+00 E= 2.994516D+00 Symmetry=ag - MO Center= 8.9D-11, 1.2D-10, 1.2D-14, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 2.972216 28 N s 598 2.972216 57 N s - 278 2.774595 29 C s 292 2.774595 30 C s - 570 2.774595 55 C s 584 2.774595 56 C s - 306 -2.623338 31 C s 320 -2.623338 32 C s - 542 -2.623338 53 C s 556 -2.623338 54 C s - - Vector 829 Occ=0.000000D+00 E= 2.998550D+00 Symmetry=b1g - MO Center= -2.6D-10, -1.5D-10, 1.0D-13, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 4.824267 35 C s 352 -4.824267 36 C s - 510 -4.824267 49 C s 524 4.824267 50 C s - 306 -2.532291 31 C s 320 2.532291 32 C s - 542 2.532291 53 C s 556 -2.532291 54 C s - 339 -2.376650 35 C px 353 2.376650 36 C px - - Vector 830 Occ=0.000000D+00 E= 3.019322D+00 Symmetry=b1g - MO Center= 4.4D-11, 1.9D-10, -1.9D-14, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.169628 3 C s 24 -3.169628 4 C s - 838 -3.169628 81 C s 852 3.169628 82 C s - 42 -1.931477 7 C s 56 1.931477 8 C s - 806 1.931477 77 C s 820 -1.931477 78 C s - 176 1.823011 20 N s 190 -1.823011 21 N s - - Vector 831 Occ=0.000000D+00 E= 3.021920D+00 Symmetry=b2u - MO Center= 5.0D-09, 1.6D-10, -6.7D-15, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.857306 3 C s 24 -2.857306 4 C s - 838 2.857306 81 C s 852 -2.857306 82 C s - 394 -1.974137 39 C s 408 1.974137 40 C s - 454 -1.974137 45 C s 468 1.974137 46 C s - 424 1.854257 42 C s 438 -1.854257 43 C s - - Vector 832 Occ=0.000000D+00 E= 3.044377D+00 Symmetry=b3u - MO Center= 8.0D-09, 7.6D-10, 1.8D-13, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 232 1.571482 24 C s 246 1.571482 25 C s - 616 -1.571482 60 C s 630 -1.571482 61 C s - 264 -1.473324 28 N s 598 1.473324 57 N s - 144 1.207206 16 C s 158 1.207206 17 C s - 704 -1.207206 68 C s 718 -1.207206 69 C s - - Vector 833 Occ=0.000000D+00 E= 3.084940D+00 Symmetry=ag - MO Center= -9.7D-09, -3.7D-10, -9.4D-14, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 -1.874124 16 C s 158 -1.874124 17 C s - 704 -1.874124 68 C s 718 -1.874124 69 C s - 204 1.795823 22 C s 218 1.795823 23 C s - 644 1.795823 62 C s 658 1.795823 63 C s - 116 1.740919 14 C s 130 1.740919 15 C s - - Vector 834 Occ=0.000000D+00 E= 3.091863D+00 Symmetry=ag - MO Center= -4.8D-09, 9.3D-10, 3.1D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.629644 42 C s 438 1.629644 43 C s - 306 -1.239875 31 C s 320 -1.239875 32 C s - 542 -1.239875 53 C s 556 -1.239875 54 C s - 339 -1.033029 35 C px 353 -1.033029 36 C px - 511 1.033029 49 C px 525 1.033029 50 C px - - Vector 835 Occ=0.000000D+00 E= 3.099761D+00 Symmetry=b3u - MO Center= 3.2D-09, 1.5D-09, -3.3D-14, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 1.498369 22 C s 218 1.498369 23 C s - 644 -1.498369 62 C s 658 -1.498369 63 C s - 144 -1.482692 16 C s 158 -1.482692 17 C s - 704 1.482692 68 C s 718 1.482692 69 C s - 116 1.400150 14 C s 130 1.400150 15 C s - - Vector 836 Occ=0.000000D+00 E= 3.117798D+00 Symmetry=b2u - MO Center= -1.7D-11, -8.5D-11, -7.3D-14, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 3.358675 42 C s 438 -3.358675 43 C s - 394 -2.354618 39 C s 408 2.354618 40 C s - 454 -2.354618 45 C s 468 2.354618 46 C s - 338 -1.961321 35 C s 352 1.961321 36 C s - 510 -1.961321 49 C s 524 1.961321 50 C s - - Vector 837 Occ=0.000000D+00 E= 3.125328D+00 Symmetry=b1g - MO Center= -3.5D-09, -1.4D-09, -9.7D-14, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 2.529759 35 C s 352 -2.529759 36 C s - 510 -2.529759 49 C s 524 2.529759 50 C s - 306 -1.687407 31 C s 320 1.687407 32 C s - 396 -1.688584 39 C py 410 -1.688584 40 C py - 456 1.688584 45 C py 470 1.688584 46 C py - - Vector 838 Occ=0.000000D+00 E= 3.136697D+00 Symmetry=ag - MO Center= 1.5D-08, 2.0D-09, -7.6D-14, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.369104 29 C s 292 1.369104 30 C s - 570 1.369104 55 C s 584 1.369104 56 C s - 338 1.201884 35 C s 352 1.201884 36 C s - 510 1.201884 49 C s 524 1.201884 50 C s - 306 -1.179048 31 C s 320 -1.179048 32 C s - - Vector 839 Occ=0.000000D+00 E= 3.143508D+00 Symmetry=b3u - MO Center= -1.2D-08, 4.9D-12, -4.4D-14, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.487818 29 C s 292 1.487818 30 C s - 570 -1.487818 55 C s 584 -1.487818 56 C s - 306 -1.256219 31 C s 320 -1.256219 32 C s - 542 1.256219 53 C s 556 1.256219 54 C s - 338 1.052910 35 C s 352 1.052910 36 C s - - Vector 840 Occ=0.000000D+00 E= 3.143724D+00 Symmetry=b2u - MO Center= 1.5D-13, -3.5D-09, -9.3D-14, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 2.899832 42 C s 438 -2.899832 43 C s - 70 -2.035232 9 C s 84 2.035232 10 C s - 778 -2.035232 75 C s 792 2.035232 76 C s - 394 -1.943938 39 C s 408 1.943938 40 C s - 454 -1.943938 45 C s 468 1.943938 46 C s - - Vector 841 Occ=0.000000D+00 E= 3.146633D+00 Symmetry=b1g - MO Center= 3.1D-10, -1.2D-09, 2.0D-14, r^2= 9.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 1.863881 9 C s 84 -1.863881 10 C s - 778 -1.863881 75 C s 792 1.863881 76 C s - 42 -1.232025 7 C s 56 1.232025 8 C s - 806 1.232025 77 C s 820 -1.232025 78 C s - 204 1.211704 22 C s 218 -1.211704 23 C s - - Vector 842 Occ=0.000000D+00 E= 3.159157D+00 Symmetry=b2u - MO Center= -3.0D-11, 3.1D-10, -1.4D-13, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 5.584824 42 C s 438 -5.584824 43 C s - 394 -4.259825 39 C s 408 4.259825 40 C s - 454 -4.259825 45 C s 468 4.259825 46 C s - 338 -2.690752 35 C s 352 2.690752 36 C s - 510 -2.690752 49 C s 524 2.690752 50 C s - - Vector 843 Occ=0.000000D+00 E= 3.171099D+00 Symmetry=b1g - MO Center= -1.4D-09, -1.5D-10, 6.2D-14, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 3.737236 35 C s 352 -3.737236 36 C s - 510 -3.737236 49 C s 524 3.737236 50 C s - 339 -3.086581 35 C px 353 3.086581 36 C px - 511 -3.086581 49 C px 525 3.086581 50 C px - 306 -2.736812 31 C s 320 2.736812 32 C s - - Vector 844 Occ=0.000000D+00 E= 3.185340D+00 Symmetry=b2u - MO Center= 1.9D-12, 1.3D-10, -1.5D-13, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 5.651880 39 C s 408 -5.651880 40 C s - 454 5.651880 45 C s 468 -5.651880 46 C s - 424 -5.450214 42 C s 438 5.450214 43 C s - 426 -2.894343 42 C py 440 -2.894343 43 C py - 338 2.751339 35 C s 352 -2.751339 36 C s - - Vector 845 Occ=0.000000D+00 E= 3.191611D+00 Symmetry=b1g - MO Center= -1.2D-10, -1.1D-10, -2.1D-14, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 340 2.585382 35 C py 354 2.585382 36 C py - 396 -2.584836 39 C py 410 -2.584836 40 C py - 456 2.584836 45 C py 470 2.584836 46 C py - 512 -2.585382 49 C py 526 -2.585382 50 C py - 338 2.555649 35 C s 352 -2.555649 36 C s - - Vector 846 Occ=0.000000D+00 E= 3.214995D+00 Symmetry=ag - MO Center= 6.7D-08, 1.9D-09, -3.9D-14, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 0.897427 9 C s 84 0.897427 10 C s - 778 0.897427 75 C s 792 0.897427 76 C s - 116 -0.692783 14 C s 130 -0.692783 15 C s - 732 -0.692783 70 C s 746 -0.692783 71 C s - 278 -0.634255 29 C s 292 -0.634255 30 C s - - Vector 847 Occ=0.000000D+00 E= 3.217461D+00 Symmetry=b3u - MO Center= -6.7D-08, 9.9D-10, -5.2D-14, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 0.880080 9 C s 84 0.880080 10 C s - 778 -0.880080 75 C s 792 -0.880080 76 C s - 116 -0.703717 14 C s 130 -0.703717 15 C s - 732 0.703717 70 C s 746 0.703717 71 C s - 117 0.591147 14 C px 131 0.591147 15 C px - - Vector 848 Occ=0.000000D+00 E= 3.247383D+00 Symmetry=b2u - MO Center= 2.1D-12, -2.0D-09, 4.9D-14, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 2.149566 31 C s 320 -2.149566 32 C s - 542 2.149566 53 C s 556 -2.149566 54 C s - 424 -1.897590 42 C s 438 1.897590 43 C s - 278 -1.401216 29 C s 292 1.401216 30 C s - 570 -1.401216 55 C s 584 1.401216 56 C s - - Vector 849 Occ=0.000000D+00 E= 3.274972D+00 Symmetry=b1g - MO Center= 1.1D-08, -1.5D-09, -1.3D-14, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 1.565063 39 C py 410 1.565063 40 C py - 456 -1.565063 45 C py 470 -1.565063 46 C py - 340 -1.284614 35 C py 354 -1.284614 36 C py - 512 1.284614 49 C py 526 1.284614 50 C py - 278 1.250800 29 C s 292 -1.250800 30 C s - - Vector 850 Occ=0.000000D+00 E= 3.289338D+00 Symmetry=ag - MO Center= -4.4D-10, -1.6D-10, -1.0D-13, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 -0.931987 31 C s 320 -0.931987 32 C s - 542 -0.931987 53 C s 556 -0.931987 54 C s - 338 0.920529 35 C s 352 0.920529 36 C s - 510 0.920529 49 C s 524 0.920529 50 C s - 232 0.877498 24 C s 246 0.877498 25 C s - - Vector 851 Occ=0.000000D+00 E= 3.293450D+00 Symmetry=b3u - MO Center= 1.2D-09, 4.2D-10, 9.5D-15, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 232 0.872004 24 C s 246 0.872004 25 C s - 616 -0.872004 60 C s 630 -0.872004 61 C s - 338 0.835839 35 C s 352 0.835839 36 C s - 510 -0.835839 49 C s 524 -0.835839 50 C s - 306 -0.808964 31 C s 320 -0.808964 32 C s - - Vector 852 Occ=0.000000D+00 E= 3.329954D+00 Symmetry=b2u - MO Center= -1.0D-08, -6.2D-10, 6.2D-14, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 1.447389 31 C s 320 -1.447389 32 C s - 542 1.447389 53 C s 556 -1.447389 54 C s - 234 1.220862 24 C py 248 1.220862 25 C py - 424 -1.225869 42 C s 438 1.225869 43 C s - 618 1.220862 60 C py 632 1.220862 61 C py - - Vector 853 Occ=0.000000D+00 E= 3.359034D+00 Symmetry=b1g - MO Center= 8.7D-11, -3.1D-10, 3.8D-14, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.559310 29 C s 292 -1.559310 30 C s - 570 -1.559310 55 C s 584 1.559310 56 C s - 340 -1.402408 35 C py 354 -1.402408 36 C py - 512 1.402408 49 C py 526 1.402408 50 C py - 396 1.306130 39 C py 410 1.306130 40 C py - - Vector 854 Occ=0.000000D+00 E= 3.409042D+00 Symmetry=b2u - MO Center= -3.6D-10, 1.7D-10, 4.1D-14, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 1.578332 35 C s 352 -1.578332 36 C s - 510 1.578332 49 C s 524 -1.578332 50 C s - 307 -1.377612 31 C px 321 1.377612 32 C px - 543 1.377612 53 C px 557 -1.377612 54 C px - 266 1.030611 28 N py 600 1.030611 57 N py - - Vector 855 Occ=0.000000D+00 E= 3.443479D+00 Symmetry=ag - MO Center= -2.4D-11, -6.6D-12, 1.1D-13, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.126327 29 C s 292 1.126327 30 C s - 570 1.126327 55 C s 584 1.126327 56 C s - 306 -0.847654 31 C s 320 -0.847654 32 C s - 542 -0.847654 53 C s 556 -0.847654 54 C s - 232 -0.829573 24 C s 246 -0.829573 25 C s - - Vector 856 Occ=0.000000D+00 E= 3.443746D+00 Symmetry=b3u - MO Center= 2.0D-10, -2.0D-10, 1.0D-13, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.124511 29 C s 292 1.124511 30 C s - 570 -1.124511 55 C s 584 -1.124511 56 C s - 232 -0.836343 24 C s 246 -0.836343 25 C s - 616 0.836343 60 C s 630 0.836343 61 C s - 306 -0.823779 31 C s 320 -0.823779 32 C s - - Vector 857 Occ=0.000000D+00 E= 3.446067D+00 Symmetry=b1g - MO Center= -1.8D-09, 9.2D-10, 2.6D-14, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 1.470304 9 C s 84 -1.470304 10 C s - 778 -1.470304 75 C s 792 1.470304 76 C s - 43 -1.298878 7 C px 57 1.298878 8 C px - 807 -1.298878 77 C px 821 1.298878 78 C px - 100 -1.169810 11 N py 766 1.169810 74 N py - - Vector 858 Occ=0.000000D+00 E= 3.459000D+00 Symmetry=ag - MO Center= 1.9D-10, 2.0D-11, 6.0D-14, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 1.125693 14 C py 132 -1.125693 15 C py - 734 1.125693 70 C py 748 -1.125693 71 C py - 177 1.094314 20 N px 191 1.094314 21 N px - 234 -1.091232 24 C py 248 1.091232 25 C py - 618 -1.091232 60 C py 632 1.091232 61 C py - - Vector 859 Occ=0.000000D+00 E= 3.459120D+00 Symmetry=b3u - MO Center= 3.7D-10, -2.0D-10, 6.1D-14, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 1.122895 14 C py 132 -1.122895 15 C py - 734 -1.122895 70 C py 748 1.122895 71 C py - 177 1.092620 20 N px 191 1.092620 21 N px - 673 1.092620 64 N px 687 1.092620 65 N px - 234 -1.081821 24 C py 248 1.081821 25 C py - - Vector 860 Occ=0.000000D+00 E= 3.472319D+00 Symmetry=b2u - MO Center= 9.3D-09, 2.7D-10, 8.6D-14, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 1.514446 9 C s 84 -1.514446 10 C s - 778 1.514446 75 C s 792 -1.514446 76 C s - 43 -1.274033 7 C px 57 1.274033 8 C px - 807 1.274033 77 C px 821 -1.274033 78 C px - 100 -1.101008 11 N py 766 -1.101008 74 N py - - Vector 861 Occ=0.000000D+00 E= 3.510691D+00 Symmetry=b1g - MO Center= -7.6D-09, 4.7D-11, 5.4D-14, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 -1.592549 39 C py 410 -1.592549 40 C py - 456 1.592549 45 C py 470 1.592549 46 C py - 307 1.552505 31 C px 321 -1.552505 32 C px - 543 1.552505 53 C px 557 -1.552505 54 C px - 266 -1.253464 28 N py 600 1.253464 57 N py - - Vector 862 Occ=0.000000D+00 E= 3.557762D+00 Symmetry=b2u - MO Center= -3.6D-11, 1.2D-10, 8.5D-14, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 1.606030 39 C s 408 -1.606030 40 C s - 454 1.606030 45 C s 468 -1.606030 46 C s - 424 -1.573820 42 C s 438 1.573820 43 C s - 339 1.419918 35 C px 353 -1.419918 36 C px - 511 -1.419918 49 C px 525 1.419918 50 C px - - Vector 863 Occ=0.000000D+00 E= 3.623469D+00 Symmetry=b2u - MO Center= 4.6D-09, -2.1D-12, 6.1D-14, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 396 1.536017 39 C py 410 1.536017 40 C py - 456 1.536017 45 C py 470 1.536017 46 C py - 307 -1.270906 31 C px 321 1.270906 32 C px - 543 1.270906 53 C px 557 -1.270906 54 C px - 340 -1.244505 35 C py 354 -1.244505 36 C py - - Vector 864 Occ=0.000000D+00 E= 3.652198D+00 Symmetry=b1g - MO Center= -4.6D-09, 2.9D-11, 1.2D-14, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 -1.093231 35 C s 352 1.093231 36 C s - 510 1.093231 49 C s 524 -1.093231 50 C s - 307 1.070301 31 C px 321 -1.070301 32 C px - 543 1.070301 53 C px 557 -1.070301 54 C px - 278 0.994284 29 C s 292 -0.994284 30 C s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 14339.845545355545 0.000000000000 0.000000000000 - 0.000000000000 145931.325740887638 0.000000000000 - 0.000000000000 0.000000000000 160271.171286243130 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -193.000000 -193.000000 386.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 -0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - - 2 2 0 0 -145.351327 -38269.413556 -38269.413556 76393.475784 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -185.725237 -3955.625174 -3955.625174 7725.525112 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -250.843262 -125.421631 -125.421631 0.000000 - - int_init: cando_txs set to always be F - int_init: cando_txs set to always be F - NWChem TDDFT Module - ------------------- - - - p2ta_VEMExc_StressTest: Porphyrin in DMSO with RI fitting - - - General Information - ------------------- - No. of orbitals : 1728 - Alpha orbitals : 864 - Beta orbitals : 864 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 864 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.00 - CAM-Becke88 Exchange Functional 1.00 - Lee-Yang-Parr Correlation Functional 1.00 - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.33 - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 386 - Alpha electrons : 193 - Beta electrons : 193 - No. of roots : 5 - Max subspacesize : 5000 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - van der Waals surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -24.14363160 -2.55902249 0.00000000 1.200 - 2 -24.14363160 2.55902249 0.00000000 1.200 - 3 -22.53939260 -1.27403438 0.00000000 1.850 - 4 -22.53939260 1.27403438 0.00000000 1.850 - 5 -20.62731559 -5.98910113 0.00000000 1.200 - 6 -20.62731559 5.98910113 0.00000000 1.200 - 7 -19.89984972 -2.03995295 0.00000000 1.850 - 8 -19.89984972 2.03995295 0.00000000 1.850 - 9 -19.13913992 -4.56288207 0.00000000 1.850 - 10 -19.13913992 4.56288207 0.00000000 1.850 - 11 -18.33900250 0.00000000 0.00000000 1.890 - 12 -17.11214248 -9.64951356 0.00000000 1.200 - 13 -17.11214248 9.64951356 0.00000000 1.200 - 14 -16.67674415 -5.45777918 0.00000000 1.850 - 15 -16.67674415 5.45777918 0.00000000 1.850 - 16 -15.84899885 -8.02982550 0.00000000 1.850 - 17 -15.84899885 8.02982550 0.00000000 1.850 - 18 -14.56318155 -2.05661185 0.00000000 1.200 - 19 -14.56318155 2.05661185 0.00000000 1.200 - 20 -14.54605729 -3.98659059 0.00000000 1.890 - 21 -14.54605729 3.98659059 0.00000000 1.890 - 22 -13.26886156 -8.03518743 0.00000000 1.850 - 23 -13.26886156 8.03518743 0.00000000 1.850 - 24 -12.43102269 -5.46592885 0.00000000 1.850 - 25 -12.43102269 5.46592885 0.00000000 1.850 - 26 -12.00931985 -9.65721935 0.00000000 1.200 - 27 -12.00931985 9.65721935 0.00000000 1.200 - 28 -10.69282476 0.00000000 0.00000000 1.890 - 29 -9.95223349 -4.59147379 0.00000000 1.850 - 30 -9.95223349 4.59147379 0.00000000 1.850 - 31 -9.19250194 -2.08868209 0.00000000 1.850 - 32 -9.19250194 2.08868209 0.00000000 1.850 - 33 -8.44402683 -5.99606269 0.00000000 1.200 - 34 -8.44402683 5.99606269 0.00000000 1.200 - 35 -6.52233904 -1.35448310 0.00000000 1.850 - 36 -6.52233904 1.35448310 0.00000000 1.850 - 37 -4.50040525 -2.73535752 0.00000000 1.890 - 38 -4.50040525 2.73535752 0.00000000 1.890 - 39 -2.28808117 -1.35847964 0.00000000 1.850 - 40 -2.28808117 1.35847964 0.00000000 1.850 - 41 0.00000000 -4.70937134 0.00000000 1.200 - 42 0.00000000 -2.65092222 0.00000000 1.850 - 43 0.00000000 2.65092222 0.00000000 1.850 - 44 0.00000000 4.70937134 0.00000000 1.200 - 45 2.28808117 -1.35847964 0.00000000 1.850 - 46 2.28808117 1.35847964 0.00000000 1.850 - 47 4.50040525 -2.73535752 0.00000000 1.890 - 48 4.50040525 2.73535752 0.00000000 1.890 - 49 6.52233904 -1.35448310 0.00000000 1.850 - 50 6.52233904 1.35448310 0.00000000 1.850 - 51 8.44402683 -5.99606269 0.00000000 1.200 - 52 8.44402683 5.99606269 0.00000000 1.200 - 53 9.19250194 -2.08868209 0.00000000 1.850 - 54 9.19250194 2.08868209 0.00000000 1.850 - 55 9.95223349 -4.59147379 0.00000000 1.850 - 56 9.95223349 4.59147379 0.00000000 1.850 - 57 10.69282476 0.00000000 0.00000000 1.890 - 58 12.00931985 -9.65721935 0.00000000 1.200 - 59 12.00931985 9.65721935 0.00000000 1.200 - 60 12.43102269 -5.46592885 0.00000000 1.850 - 61 12.43102269 5.46592885 0.00000000 1.850 - 62 13.26886156 -8.03518743 0.00000000 1.850 - 63 13.26886156 8.03518743 0.00000000 1.850 - 64 14.54605729 -3.98659059 0.00000000 1.890 - 65 14.54605729 3.98659059 0.00000000 1.890 - 66 14.56318155 -2.05661185 0.00000000 1.200 - 67 14.56318155 2.05661185 0.00000000 1.200 - 68 15.84899885 -8.02982550 0.00000000 1.850 - 69 15.84899885 8.02982550 0.00000000 1.850 - 70 16.67674415 -5.45777918 0.00000000 1.850 - 71 16.67674415 5.45777918 0.00000000 1.850 - 72 17.11214248 -9.64951356 0.00000000 1.200 - 73 17.11214248 9.64951356 0.00000000 1.200 - 74 18.33900250 0.00000000 0.00000000 1.890 - 75 19.13913992 -4.56288207 0.00000000 1.850 - 76 19.13913992 4.56288207 0.00000000 1.850 - 77 19.89984972 -2.03995295 0.00000000 1.850 - 78 19.89984972 2.03995295 0.00000000 1.850 - 79 20.62731559 -5.98910113 0.00000000 1.200 - 80 20.62731559 5.98910113 0.00000000 1.200 - 81 22.53939260 -1.27403438 0.00000000 1.850 - 82 22.53939260 1.27403438 0.00000000 1.850 - 83 24.14363160 -2.55902249 0.00000000 1.200 - 84 24.14363160 2.55902249 0.00000000 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 54, 0 ) 0 - 2 ( 54, 0 ) 0 - 3 ( 52, 0 ) 0 - 4 ( 52, 0 ) 0 - 5 ( 56, 0 ) 0 - 6 ( 56, 0 ) 0 - 7 ( 24, 0 ) 0 - 8 ( 24, 0 ) 0 - 9 ( 46, 0 ) 0 - 10 ( 46, 0 ) 0 - 11 ( 40, 0 ) 0 - 12 ( 54, 0 ) 0 - 13 ( 54, 0 ) 0 - 14 ( 30, 0 ) 0 - 15 ( 30, 0 ) 0 - 16 ( 50, 0 ) 0 - 17 ( 50, 0 ) 0 - 18 ( 14, 0 ) 0 - 19 ( 14, 0 ) 0 - 20 ( 40, 0 ) 0 - 21 ( 40, 0 ) 0 - 22 ( 50, 0 ) 0 - 23 ( 50, 0 ) 0 - 24 ( 30, 0 ) 0 - 25 ( 30, 0 ) 0 - 26 ( 54, 0 ) 0 - 27 ( 54, 0 ) 0 - 28 ( 40, 0 ) 0 - 29 ( 42, 0 ) 0 - 30 ( 42, 0 ) 0 - 31 ( 26, 0 ) 0 - 32 ( 26, 0 ) 0 - 33 ( 52, 0 ) 0 - 34 ( 52, 0 ) 0 - 35 ( 26, 0 ) 0 - 36 ( 26, 0 ) 0 - 37 ( 58, 0 ) 0 - 38 ( 58, 0 ) 0 - 39 ( 26, 0 ) 0 - 40 ( 26, 0 ) 0 - 41 ( 48, 0 ) 0 - 42 ( 36, 0 ) 0 - 43 ( 36, 0 ) 0 - 44 ( 48, 0 ) 0 - 45 ( 26, 0 ) 0 - 46 ( 26, 0 ) 0 - 47 ( 58, 0 ) 0 - 48 ( 58, 0 ) 0 - 49 ( 26, 0 ) 0 - 50 ( 26, 0 ) 0 - 51 ( 52, 0 ) 0 - 52 ( 52, 0 ) 0 - 53 ( 26, 0 ) 0 - 54 ( 26, 0 ) 0 - 55 ( 42, 0 ) 0 - 56 ( 42, 0 ) 0 - 57 ( 40, 0 ) 0 - 58 ( 54, 0 ) 0 - 59 ( 54, 0 ) 0 - 60 ( 30, 0 ) 0 - 61 ( 30, 0 ) 0 - 62 ( 50, 0 ) 0 - 63 ( 50, 0 ) 0 - 64 ( 40, 0 ) 0 - 65 ( 40, 0 ) 0 - 66 ( 14, 0 ) 0 - 67 ( 14, 0 ) 0 - 68 ( 50, 0 ) 0 - 69 ( 50, 0 ) 0 - 70 ( 30, 0 ) 0 - 71 ( 30, 0 ) 0 - 72 ( 54, 0 ) 0 - 73 ( 54, 0 ) 0 - 74 ( 40, 0 ) 0 - 75 ( 46, 0 ) 0 - 76 ( 46, 0 ) 0 - 77 ( 24, 0 ) 0 - 78 ( 24, 0 ) 0 - 79 ( 56, 0 ) 0 - 80 ( 56, 0 ) 0 - 81 ( 52, 0 ) 0 - 82 ( 52, 0 ) 0 - 83 ( 54, 0 ) 0 - 84 ( 54, 0 ) 0 - number of -cosmo- surface points = 3464 - molecular surface = 715.772 angstrom**2 - molecular volume = 757.764 angstrom**3 - nat: 84 - ixmem: 360248 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = -0.683 - SMD-CDS SASA (angstrom**2) = 768.830 - - - Memory Information - ------------------ - Available GA space size is 5706717262 doubles - Available MA space size is 228427356 doubles - Length of a trial vector is 129503 - Estimated peak GA usage is 2624200854 doubles - Estimated peak MA usage is 18000 doubles - - 5 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 193 194 b2u -0.255 -0.056 5.436 - 2 1 192 194 b1g -0.263 -0.056 5.634 - 3 1 191 194 b3u -0.266 -0.056 5.720 - 4 1 190 194 ag -0.266 -0.056 5.730 - 5 1 193 195 b1g -0.255 -0.044 5.765 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 5 0 0.22E+00 0.10+100 125.1 - 2 15 0 0.13E+00 0.40E-01 302.0 - 3 25 0 0.88E-01 0.15E-01 302.2 - 4 35 0 0.59E-01 0.82E-02 302.4 - 5 45 0 0.44E-01 0.59E-02 303.3 - 6 55 0 0.25E-01 0.25E-02 303.6 - 7 65 0 0.15E-01 0.64E-03 303.2 - 8 75 0 0.79E-02 0.23E-03 303.2 - 9 84 1 0.20E-02 0.36E-04 137.2 - 10 92 1 0.78E-03 0.32E-05 133.0 - 11 98 3 0.28E-03 0.54E-06 128.3 - 12 101 4 0.12E-03 0.81E-07 118.6 - 13 102 5 0.64E-04 0.71E-08 112.0 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -2419.325776762573 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b2u 0.072054817 a.u. 1.9607 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.94526 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.00000 - Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.0429214874 - Electric Quadrupole 0.0000000000 - Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0429214874 - - sigma_e = 8.3307 Angstrom - sigma_h = 8.3776 Angstrom - |d_h->e| = 0.0000 Angstrom - d_exc = 4.7110 Angstrom - d_CD1 = 0.0469 Angstrom - d_CD2 = -8.3542 Angstrom - d_CD3 = 4.7110 Angstrom - Pearson C.C. = 0.8410 - - Occ. 174 b2g --- Virt. 200 au 0.06248 X - Occ. 175 b3g --- Virt. 204 b1u -0.05771 X - Occ. 176 b1u --- Virt. 201 b3g 0.07026 X - Occ. 177 au --- Virt. 205 b2g -0.06297 X - Occ. 189 b3g --- Virt. 198 b1u -0.08167 X - Occ. 190 b1u --- Virt. 197 b3g 0.42807 X - Occ. 190 b1u --- Virt. 197 b3g 0.12551 Y - Occ. 191 b2g --- Virt. 196 au 0.44880 X - Occ. 191 b2g --- Virt. 196 au 0.12546 Y - Occ. 191 b2g --- Virt. 200 au 0.05002 X - Occ. 191 b2g --- Virt. 202 au 0.05058 X - Occ. 192 au --- Virt. 195 b2g 0.52205 X - Occ. 192 au --- Virt. 195 b2g 0.10350 Y - Occ. 193 b3g --- Virt. 194 b1u 0.54551 X - Occ. 193 b3g --- Virt. 194 b1u 0.08070 Y - Occ. 193 b3g --- Virt. 198 b1u -0.23625 X - Occ. 193 b3g --- Virt. 198 b1u -0.06542 Y - ---------------------------------------------------------------------------- - Root 2 singlet b1g 0.072523355 a.u. 1.9735 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 12.26582 XZ 0.00000 - Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000003056 - Magnetic Dipole 0.0000027891 - Total Oscillator Strength 0.0000030947 - - sigma_e = 8.3789 Angstrom - sigma_h = 8.4046 Angstrom - |d_h->e| = 0.0000 Angstrom - d_exc = 4.6610 Angstrom - d_CD1 = 0.0257 Angstrom - d_CD2 = -8.3918 Angstrom - d_CD3 = 4.6610 Angstrom - Pearson C.C. = 0.8458 - - Occ. 174 b2g --- Virt. 201 b3g -0.07245 X - Occ. 175 b3g --- Virt. 205 b2g 0.05814 X - Occ. 176 b1u --- Virt. 200 au -0.05827 X - Occ. 177 au --- Virt. 204 b1u 0.06321 X - Occ. 189 b3g --- Virt. 195 b2g -0.08102 X - Occ. 190 b1u --- Virt. 196 au -0.45243 X - Occ. 190 b1u --- Virt. 196 au -0.12526 Y - Occ. 190 b1u --- Virt. 200 au -0.05240 X - Occ. 190 b1u --- Virt. 202 au -0.05236 X - Occ. 191 b2g --- Virt. 197 b3g -0.43370 X - Occ. 191 b2g --- Virt. 197 b3g -0.12563 Y - Occ. 192 au --- Virt. 194 b1u -0.50015 X - Occ. 192 au --- Virt. 194 b1u -0.08246 Y - Occ. 192 au --- Virt. 198 b1u 0.25432 X - Occ. 192 au --- Virt. 198 b1u 0.06666 Y - Occ. 193 b3g --- Virt. 195 b2g -0.54995 X - Occ. 193 b3g --- Virt. 195 b2g -0.10323 Y - ---------------------------------------------------------------------------- - Root 3 singlet b3u 0.084255242 a.u. 2.2927 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.59610 Y 0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.0199589899 - Electric Quadrupole 0.0000000000 - Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0199589899 - - sigma_e = 8.3311 Angstrom - sigma_h = 8.3563 Angstrom - |d_h->e| = 0.0000 Angstrom - d_exc = 4.8209 Angstrom - d_CD1 = 0.0252 Angstrom - d_CD2 = -8.3437 Angstrom - d_CD3 = 4.8209 Angstrom - Pearson C.C. = 0.8331 - - Occ. 177 au --- Virt. 201 b3g -0.06582 X - Occ. 189 b3g --- Virt. 196 au -0.05760 X - Occ. 189 b3g --- Virt. 200 au -0.06380 X - Occ. 190 b1u --- Virt. 195 b2g 0.48744 X - Occ. 190 b1u --- Virt. 195 b2g 0.07428 Y - Occ. 191 b2g --- Virt. 194 b1u 0.47056 X - Occ. 191 b2g --- Virt. 194 b1u 0.05887 Y - Occ. 191 b2g --- Virt. 198 b1u -0.23073 X - Occ. 192 au --- Virt. 197 b3g -0.45879 X - Occ. 192 au --- Virt. 197 b3g -0.09298 Y - Occ. 193 b3g --- Virt. 196 au -0.52315 X - Occ. 193 b3g --- Virt. 196 au -0.09226 Y - ---------------------------------------------------------------------------- - Root 4 singlet ag 0.084923369 a.u. 2.3109 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.00000 Z 0.00000 - Transition Moments XX 1.72413 XY -0.00000 XZ -0.00000 - Transition Moments YY -1.22803 YZ 0.00000 ZZ 0.00745 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000000072 - Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0000000072 - - sigma_e = 8.3716 Angstrom - sigma_h = 8.3851 Angstrom - |d_h->e| = 0.0000 Angstrom - d_exc = 4.7662 Angstrom - d_CD1 = 0.0135 Angstrom - d_CD2 = -8.3784 Angstrom - d_CD3 = 4.7662 Angstrom - Pearson C.C. = 0.8382 - - Occ. 174 b2g --- Virt. 205 b2g -0.05070 X - Occ. 175 b3g --- Virt. 201 b3g -0.06086 X - Occ. 177 au --- Virt. 200 au -0.06108 X - Occ. 189 b3g --- Virt. 197 b3g -0.08564 X - Occ. 190 b1u --- Virt. 194 b1u 0.48372 X - Occ. 190 b1u --- Virt. 194 b1u 0.05605 Y - Occ. 190 b1u --- Virt. 198 b1u -0.23657 X - Occ. 191 b2g --- Virt. 195 b2g 0.50603 X - Occ. 191 b2g --- Virt. 195 b2g 0.07264 Y - Occ. 192 au --- Virt. 196 au -0.48167 X - Occ. 192 au --- Virt. 196 au -0.09322 Y - Occ. 193 b3g --- Virt. 197 b3g -0.46294 X - Occ. 193 b3g --- Virt. 197 b3g -0.09001 Y - ---------------------------------------------------------------------------- - Root 5 singlet b2u 0.113480846 a.u. 3.0880 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 1.34974 Z -0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.1378259230 - Electric Quadrupole 0.0000000000 - Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.1378259230 - - sigma_e = 4.7102 Angstrom - sigma_h = 6.8348 Angstrom - |d_h->e| = 0.0000 Angstrom - d_exc = 6.3697 Angstrom - d_CD1 = 2.1246 Angstrom - d_CD2 = -5.7725 Angstrom - d_CD3 = 6.3697 Angstrom - Pearson C.C. = 0.4399 - - Occ. 177 au --- Virt. 199 b2g -0.07510 X - Occ. 188 b2g --- Virt. 196 au 0.09699 X - Occ. 188 b2g --- Virt. 200 au -0.08338 X - Occ. 189 b3g --- Virt. 194 b1u -0.27408 X - Occ. 189 b3g --- Virt. 198 b1u -0.18138 X - Occ. 190 b1u --- Virt. 197 b3g -0.24219 X - Occ. 191 b2g --- Virt. 196 au -0.25108 X - Occ. 192 au --- Virt. 195 b2g -0.05307 Y - Occ. 192 au --- Virt. 199 b2g 0.22169 X - Occ. 193 b3g --- Virt. 194 b1u 0.63496 X - Occ. 193 b3g --- Virt. 194 b1u -0.05155 Y - Occ. 193 b3g --- Virt. 198 b1u 0.52921 X - - Target root = 1 - Target symmetry = none - Ground state energy = -2419.325776762573 - Excitation energy = 0.072054817307 - Excited state energy = -2419.253721945266 - - stored tddft:energy -2419.2537219452661 - fn_civecs: ./p2ta-vem-ri.civecs_singlet - open iostat 0 - - CI vectors are stored in ./p2ta-vem-ri.civecs_singlet - - - NWChem TDDFT Gradient Module - ---------------------------- - - - int_init: cando_txs set to always be F - int_init: cando_txs set to always be F - ./p2ta-vem-ri.civecs_singlet - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - van der Waals surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -24.14363160 -2.55902249 0.00000000 1.200 - 2 -24.14363160 2.55902249 0.00000000 1.200 - 3 -22.53939260 -1.27403438 0.00000000 1.850 - 4 -22.53939260 1.27403438 0.00000000 1.850 - 5 -20.62731559 -5.98910113 0.00000000 1.200 - 6 -20.62731559 5.98910113 0.00000000 1.200 - 7 -19.89984972 -2.03995295 0.00000000 1.850 - 8 -19.89984972 2.03995295 0.00000000 1.850 - 9 -19.13913992 -4.56288207 0.00000000 1.850 - 10 -19.13913992 4.56288207 0.00000000 1.850 - 11 -18.33900250 0.00000000 0.00000000 1.890 - 12 -17.11214248 -9.64951356 0.00000000 1.200 - 13 -17.11214248 9.64951356 0.00000000 1.200 - 14 -16.67674415 -5.45777918 0.00000000 1.850 - 15 -16.67674415 5.45777918 0.00000000 1.850 - 16 -15.84899885 -8.02982550 0.00000000 1.850 - 17 -15.84899885 8.02982550 0.00000000 1.850 - 18 -14.56318155 -2.05661185 0.00000000 1.200 - 19 -14.56318155 2.05661185 0.00000000 1.200 - 20 -14.54605729 -3.98659059 0.00000000 1.890 - 21 -14.54605729 3.98659059 0.00000000 1.890 - 22 -13.26886156 -8.03518743 0.00000000 1.850 - 23 -13.26886156 8.03518743 0.00000000 1.850 - 24 -12.43102269 -5.46592885 0.00000000 1.850 - 25 -12.43102269 5.46592885 0.00000000 1.850 - 26 -12.00931985 -9.65721935 0.00000000 1.200 - 27 -12.00931985 9.65721935 0.00000000 1.200 - 28 -10.69282476 0.00000000 0.00000000 1.890 - 29 -9.95223349 -4.59147379 0.00000000 1.850 - 30 -9.95223349 4.59147379 0.00000000 1.850 - 31 -9.19250194 -2.08868209 0.00000000 1.850 - 32 -9.19250194 2.08868209 0.00000000 1.850 - 33 -8.44402683 -5.99606269 0.00000000 1.200 - 34 -8.44402683 5.99606269 0.00000000 1.200 - 35 -6.52233904 -1.35448310 0.00000000 1.850 - 36 -6.52233904 1.35448310 0.00000000 1.850 - 37 -4.50040525 -2.73535752 0.00000000 1.890 - 38 -4.50040525 2.73535752 0.00000000 1.890 - 39 -2.28808117 -1.35847964 0.00000000 1.850 - 40 -2.28808117 1.35847964 0.00000000 1.850 - 41 0.00000000 -4.70937134 0.00000000 1.200 - 42 0.00000000 -2.65092222 0.00000000 1.850 - 43 0.00000000 2.65092222 0.00000000 1.850 - 44 0.00000000 4.70937134 0.00000000 1.200 - 45 2.28808117 -1.35847964 0.00000000 1.850 - 46 2.28808117 1.35847964 0.00000000 1.850 - 47 4.50040525 -2.73535752 0.00000000 1.890 - 48 4.50040525 2.73535752 0.00000000 1.890 - 49 6.52233904 -1.35448310 0.00000000 1.850 - 50 6.52233904 1.35448310 0.00000000 1.850 - 51 8.44402683 -5.99606269 0.00000000 1.200 - 52 8.44402683 5.99606269 0.00000000 1.200 - 53 9.19250194 -2.08868209 0.00000000 1.850 - 54 9.19250194 2.08868209 0.00000000 1.850 - 55 9.95223349 -4.59147379 0.00000000 1.850 - 56 9.95223349 4.59147379 0.00000000 1.850 - 57 10.69282476 0.00000000 0.00000000 1.890 - 58 12.00931985 -9.65721935 0.00000000 1.200 - 59 12.00931985 9.65721935 0.00000000 1.200 - 60 12.43102269 -5.46592885 0.00000000 1.850 - 61 12.43102269 5.46592885 0.00000000 1.850 - 62 13.26886156 -8.03518743 0.00000000 1.850 - 63 13.26886156 8.03518743 0.00000000 1.850 - 64 14.54605729 -3.98659059 0.00000000 1.890 - 65 14.54605729 3.98659059 0.00000000 1.890 - 66 14.56318155 -2.05661185 0.00000000 1.200 - 67 14.56318155 2.05661185 0.00000000 1.200 - 68 15.84899885 -8.02982550 0.00000000 1.850 - 69 15.84899885 8.02982550 0.00000000 1.850 - 70 16.67674415 -5.45777918 0.00000000 1.850 - 71 16.67674415 5.45777918 0.00000000 1.850 - 72 17.11214248 -9.64951356 0.00000000 1.200 - 73 17.11214248 9.64951356 0.00000000 1.200 - 74 18.33900250 0.00000000 0.00000000 1.890 - 75 19.13913992 -4.56288207 0.00000000 1.850 - 76 19.13913992 4.56288207 0.00000000 1.850 - 77 19.89984972 -2.03995295 0.00000000 1.850 - 78 19.89984972 2.03995295 0.00000000 1.850 - 79 20.62731559 -5.98910113 0.00000000 1.200 - 80 20.62731559 5.98910113 0.00000000 1.200 - 81 22.53939260 -1.27403438 0.00000000 1.850 - 82 22.53939260 1.27403438 0.00000000 1.850 - 83 24.14363160 -2.55902249 0.00000000 1.200 - 84 24.14363160 2.55902249 0.00000000 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 54, 0 ) 0 - 2 ( 54, 0 ) 0 - 3 ( 52, 0 ) 0 - 4 ( 52, 0 ) 0 - 5 ( 56, 0 ) 0 - 6 ( 56, 0 ) 0 - 7 ( 24, 0 ) 0 - 8 ( 24, 0 ) 0 - 9 ( 46, 0 ) 0 - 10 ( 46, 0 ) 0 - 11 ( 40, 0 ) 0 - 12 ( 54, 0 ) 0 - 13 ( 54, 0 ) 0 - 14 ( 30, 0 ) 0 - 15 ( 30, 0 ) 0 - 16 ( 50, 0 ) 0 - 17 ( 50, 0 ) 0 - 18 ( 14, 0 ) 0 - 19 ( 14, 0 ) 0 - 20 ( 40, 0 ) 0 - 21 ( 40, 0 ) 0 - 22 ( 50, 0 ) 0 - 23 ( 50, 0 ) 0 - 24 ( 30, 0 ) 0 - 25 ( 30, 0 ) 0 - 26 ( 54, 0 ) 0 - 27 ( 54, 0 ) 0 - 28 ( 40, 0 ) 0 - 29 ( 42, 0 ) 0 - 30 ( 42, 0 ) 0 - 31 ( 26, 0 ) 0 - 32 ( 26, 0 ) 0 - 33 ( 52, 0 ) 0 - 34 ( 52, 0 ) 0 - 35 ( 26, 0 ) 0 - 36 ( 26, 0 ) 0 - 37 ( 58, 0 ) 0 - 38 ( 58, 0 ) 0 - 39 ( 26, 0 ) 0 - 40 ( 26, 0 ) 0 - 41 ( 48, 0 ) 0 - 42 ( 36, 0 ) 0 - 43 ( 36, 0 ) 0 - 44 ( 48, 0 ) 0 - 45 ( 26, 0 ) 0 - 46 ( 26, 0 ) 0 - 47 ( 58, 0 ) 0 - 48 ( 58, 0 ) 0 - 49 ( 26, 0 ) 0 - 50 ( 26, 0 ) 0 - 51 ( 52, 0 ) 0 - 52 ( 52, 0 ) 0 - 53 ( 26, 0 ) 0 - 54 ( 26, 0 ) 0 - 55 ( 42, 0 ) 0 - 56 ( 42, 0 ) 0 - 57 ( 40, 0 ) 0 - 58 ( 54, 0 ) 0 - 59 ( 54, 0 ) 0 - 60 ( 30, 0 ) 0 - 61 ( 30, 0 ) 0 - 62 ( 50, 0 ) 0 - 63 ( 50, 0 ) 0 - 64 ( 40, 0 ) 0 - 65 ( 40, 0 ) 0 - 66 ( 14, 0 ) 0 - 67 ( 14, 0 ) 0 - 68 ( 50, 0 ) 0 - 69 ( 50, 0 ) 0 - 70 ( 30, 0 ) 0 - 71 ( 30, 0 ) 0 - 72 ( 54, 0 ) 0 - 73 ( 54, 0 ) 0 - 74 ( 40, 0 ) 0 - 75 ( 46, 0 ) 0 - 76 ( 46, 0 ) 0 - 77 ( 24, 0 ) 0 - 78 ( 24, 0 ) 0 - 79 ( 56, 0 ) 0 - 80 ( 56, 0 ) 0 - 81 ( 52, 0 ) 0 - 82 ( 52, 0 ) 0 - 83 ( 54, 0 ) 0 - 84 ( 54, 0 ) 0 - number of -cosmo- surface points = 3464 - molecular surface = 715.772 angstrom**2 - molecular volume = 757.764 angstrom**3 - nat: 84 - ixmem: 360248 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = -0.683 - SMD-CDS SASA (angstrom**2) = 768.830 - - p2ta_VEMExc_StressTest: Porphyrin in DMSO with RI fitting - - - Calculated gradients of: - Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 13394.7s wall: 13394.7s - - nroot: 1 -TDDFT Energy Check( 1) = 0.07205481729849 - - -Iterative solution of linear equations - No. of variables 129503 - No. of equations 1 - Maximum subspace 40 - Iterations 250 - Convergence 1.0D-05 - Start time 13944.3 - - - iter nsub residual time - ---- ------ -------- --------- - 1 1 4.14D-03 14057.2 - 2 2 1.90D-03 14169.3 - 3 3 1.50D-03 14281.1 - 4 4 1.17D-03 14391.8 - 5 5 5.09D-04 14503.0 - 6 6 3.10D-04 14614.9 - 7 7 1.24D-04 14727.3 - 8 8 3.39D-05 14839.6 - 9 9 1.56D-05 14950.4 - 10 10 5.59D-06 15060.9 - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - Multipole analysis of the density - --------------------------------- - - L x y z total - - - - - ----- - 0 0 0 0 -0.000000 - - 1 1 0 0 0.000000 - 1 0 1 0 -0.000000 - 1 0 0 1 -0.000000 - - 2 2 0 0 -140.293209 - 2 1 1 0 0.000000 - 2 1 0 1 0.000000 - 2 0 2 0 -187.134153 - 2 0 1 1 -0.000000 - 2 0 0 2 -250.779361 - - - No. of electrons (tr(P*S)): 0.3860000E+03 - - - COSMO-VEM solvation results - --------------------------- - Reference for the VEM model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; - Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 - - excitation spectrum data: GS = initial state, ES = final state - iteration #3 - (1) GS equilibrium total free energy = -2419.3248721878 - (2) GS polarization free energy = -0.0459728374 ( -1.2510 eV) - (3) GSRF ES total free energy = -2419.2527091102 - (4) GSRF ES polarization free energy = -0.0452697067 ( -1.2319 eV) - (5) GSRF excitation energy (3) - (1) = 0.0721630777 ( 1.9637 eV) - (6) VEM ES total free energy = -2419.2527897028 - (7) VEM ES polarization free energy = -0.0452973745 ( -1.2326 eV) - (8) fast polarization component of (7) = -0.0232473263 ( -0.6326 eV) - (9) 1/2 * delV * delQdyn term = -0.0000276678 ( -0.0008 eV) - (10) VEM vertical excitation energy (6) - (1) = 0.0720824851 ( 1.9615 eV) - - VEM vertical excitation energy converged - - TDDFT Gradient time cpu: 2196.6s wall: 2196.6s - - Task times cpu: 15591.0s wall: 15591.0s - - - NWChem Input Module - ------------------- - - - Summary of allocated global arrays ------------------------------------ - No active global arrays - - -MA_summarize_allocated_blocks: starting scan ... -heap block 'gridpts', handle 120, address 0x56413109bf00: - type of elements: double precision - number of elements: 56901940 - address of client space: 0x56413109bf80 - index for client space: 12389859 - total number of bytes: 455215656 -MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks -MA usage statistics: - - allocation statistics: - heap stack - ---- ----- - current number of blocks 1 0 - maximum number of blocks 29 113 - current total bytes 455215656 0 - maximum total bytes 456530208 208978440 - maximum total K-bytes 456531 208979 - maximum total M-bytes 457 209 - - - CITATION - -------- - Please cite the following reference when publishing - results obtained with NWChem: - - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, - V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, - J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, - J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, - C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, - K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, - J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, - V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, - B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, - S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, - A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, - D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, - J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, - A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, - R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, - D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, - V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, - A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, - D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, - A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, - and R. J. Harrison - "NWChem: Past, present, and future - J. Chem. Phys. 152, 184102 (2020) - doi:10.1063/5.0004997 - - AUTHORS - ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, - N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, - J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, - A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, - S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, - V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, - J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, - A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, - D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, - A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, - M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, - J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, - J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, - M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, - J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, - R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, - K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. T. Wong, Z. Zhang. - - Total times cpu: 15591.6s wall: 15591.6s diff --git a/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.nw b/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.nw index 4c7e6b684c..f507d591db 100644 --- a/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.nw +++ b/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.nw @@ -20,14 +20,12 @@ property end scf - direct uhf end task scf property dft -# direct xc b3lyp odft end diff --git a/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.out b/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.out index 414a090086..b13748de53 100644 --- a/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.out +++ b/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.out @@ -1,6 +1,5 @@ - argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.nw - NWChem w/ OpenMP: maximum threads = 1 - + argument 1 = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.nw + ============================== echo of input deck ============================== @@ -26,14 +25,12 @@ property end scf - direct uhf end task scf property dft -# direct xc b3lyp odft end @@ -44,26 +41,26 @@ task dft property - - - Northwest Computational Chemistry Package (NWChem) 7.3.1 - -------------------------------------------------------- - - + + + Northwest Computational Chemistry Package (NWChem) 6.8 + ------------------------------------------------------ + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2025 + + Copyright (c) 1994-2018 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -79,21 +76,21 @@ task dft property Job information --------------- - hostname = mica - program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem - date = Wed Jan 28 12:05:26 2026 + hostname = durian + program = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/bin/LINUX64/nwchem + date = Thu Sep 26 01:09:00 2019 - compiled = Mon_Jan_26_20:52:02_2026 - source = /data/edo/nwchem/nwchem_libstdcpp-error - nwchem branch = 7.3.1 - nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 - ga revision = 5.9.2 + compiled = Wed_Sep_25_21:58:07_2019 + source = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem + nwchem branch = Development + nwchem revision = f35be973 + ga revision = 5.7.0 use scalapack = T - input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.nw + input = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.nw prefix = prop_uhf_ch3f. data base = ./prop_uhf_ch3f.db status = startup - nproc = 7 + nproc = 2 time left = -1s @@ -101,27 +98,27 @@ task dft property Memory information ------------------ - heap = 26214396 doubles = 200.0 Mbytes - stack = 26214401 doubles = 200.0 Mbytes - global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857597 doubles = 800.0 Mbytes + heap = 208704542 doubles = 1592.3 Mbytes + stack = 208704539 doubles = 1592.3 Mbytes + global = 417409088 doubles = 3184.6 Mbytes (distinct from heap & stack) + total = 834818169 doubles = 6369.2 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + ch3f ---- @@ -134,15 +131,15 @@ task dft property auto-z ------ Looking for out-of-plane bends - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 0.00000000 0.00000000 0.63316667 @@ -150,14 +147,14 @@ task dft property 3 h 1.0000 0.72679386 0.72679386 0.98316667 4 h 1.0000 0.26602502 -0.99281888 0.98316667 5 h 1.0000 -0.99281888 0.26602502 0.98316667 - + Atomic Mass ----------- - + c 12.000000 f 18.998400 h 1.007825 - + Effective nuclear repulsion energy (a.u.) 37.4174025709 @@ -165,27 +162,27 @@ task dft property ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000000 0.0000000000 0.0000000000 - + -0.0000000000 -0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name C3v Group number 17 Group order 6 No. of unique centers 3 - + Symmetry unique atoms - + 1 2 3 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.38300 @@ -198,8 +195,8 @@ task dft property 8 Bend 3 1 4 110.12944 9 Bend 3 1 5 110.12944 10 Bend 4 1 5 110.12944 - - + + XYZ format geometry ------------------- 5 @@ -209,7 +206,7 @@ task dft property h 0.72679386 0.72679386 0.98316667 h 0.26602502 -0.99281888 0.98316667 h -0.99281888 0.26602502 0.98316667 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -253,10 +250,10 @@ task dft property NWChem Property Module ---------------------- - - + + ch3f - + Basis "ao basis" -> "ao basis" (cartesian) ----- c (Carbon) @@ -269,23 +266,23 @@ task dft property 1 S 4.44553000E+01 0.260801 1 S 1.30290000E+01 0.616462 1 S 1.82773000E+00 0.221006 - + 2 S 2.09642000E+01 0.114660 2 S 4.80331000E+00 0.919999 2 S 1.45933000E+00 -0.003031 - + 3 P 2.09642000E+01 0.040249 3 P 4.80331000E+00 0.237594 3 P 1.45933000E+00 0.815854 - + 4 S 4.83456000E-01 1.000000 - + 5 P 4.83456000E-01 1.000000 - + 6 S 1.45585000E-01 1.000000 - + 7 P 1.45585000E-01 1.000000 - + f (Fluorine) ------------ Exponent Coefficients @@ -296,23 +293,23 @@ task dft property 1 S 1.15139000E+02 0.233325 1 S 3.36026000E+01 0.589086 1 S 4.91901000E+00 0.299505 - + 2 S 5.54441000E+01 0.114536 2 S 1.26323000E+01 0.920512 2 S 3.71756000E+00 -0.003378 - + 3 P 5.54441000E+01 0.035461 3 P 1.26323000E+01 0.237451 3 P 3.71756000E+00 0.820458 - + 4 S 1.16545000E+00 1.000000 - + 5 P 1.16545000E+00 1.000000 - + 6 S 3.21892000E-01 1.000000 - + 7 P 3.21892000E-01 1.000000 - + h (Hydrogen) ------------ Exponent Coefficients @@ -320,11 +317,11 @@ task dft property 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 - + 2 S 3.25840000E-01 1.000000 - + 3 S 1.02741000E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (cartesian) @@ -338,11 +335,11 @@ task dft property NWChem SCF Module ----------------- - - + + ch3f - - + + ao basis = "ao basis" functions = 35 @@ -367,14 +364,14 @@ task dft property - Forming initial guess at 0.2s + Forming initial guess at 0.1s + - Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -138.57325452 - + Non-variational initial energy ------------------------------ @@ -383,9 +380,9 @@ task dft property 2-e energy = 88.305556 HOMO = -0.441641 LUMO = 0.112239 - - Starting SCF solution at 0.2s + + Starting SCF solution at 0.1s @@ -400,25 +397,25 @@ task dft property iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -139.0051721145 4.85D-01 1.39D-01 0.2 - 2 -139.0318853702 1.66D-01 3.68D-02 0.3 - 3 -139.0351202169 9.09D-03 2.15D-03 0.3 - 4 -139.0351342206 3.83D-05 8.65D-06 0.4 + 1 -139.0051721144 4.85D-01 1.39D-01 0.1 + 2 -139.0318853701 1.66D-01 3.68D-02 0.2 + 3 -139.0351202168 9.09D-03 2.15D-03 0.4 + 4 -139.0351342206 3.83D-05 8.65D-06 0.6 Final UHF results ------------------ - Total SCF energy = -139.035134220649 - One electron energy = -266.442689238938 - Two electron energy = 89.990152447388 + Total SCF energy = -139.035134220602 + One electron energy = -266.442689238856 + Two electron energy = 89.990152447353 Nuclear repulsion energy = 37.417402570901 Sz = 0.0000 Sz(Sz+1) = 0.0000 - S^2 = 0.0000 + S^2 = -0.0000 - Time for solution = 0.2s + Time for solution = 0.6s Final alpha eigenvalues @@ -444,7 +441,7 @@ task dft property 17 0.6849 18 0.7617 19 0.7617 - + Final beta eigenvalues ---------------------- @@ -468,23 +465,23 @@ task dft property 17 0.6849 18 0.7617 19 0.7617 - + UHF Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 2 Occ=1.000000D+00 E=-1.131289D+01 MO Center= 3.7D-11, 3.7D-11, 6.3D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.563407 1 C s 2 0.466570 1 C s - + Vector 3 Occ=1.000000D+00 E=-1.583259D+00 MO Center= 6.0D-09, 6.0D-09, -6.0D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.584292 2 F s 23 0.481393 2 F s 15 -0.199779 2 F s - + Vector 4 Occ=1.000000D+00 E=-9.619483D-01 MO Center= 9.2D-09, 9.2D-09, 5.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -492,7 +489,7 @@ task dft property 6 0.458290 1 C s 10 0.323898 1 C s 23 -0.208991 2 F s 19 -0.170804 2 F s 2 -0.169340 1 C s - + Vector 5 Occ=1.000000D+00 E=-6.941597D-01 MO Center= -5.1D-02, -5.1D-02, -1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -501,7 +498,7 @@ task dft property 24 0.215812 2 F px 25 -0.215812 2 F py 16 0.162597 2 F px 17 -0.162597 2 F py 7 0.160413 1 C px 8 -0.160413 1 C py - + Vector 6 Occ=1.000000D+00 E=-6.941596D-01 MO Center= 5.1D-02, 5.1D-02, -1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -510,14 +507,14 @@ task dft property 24 0.215812 2 F px 25 0.215812 2 F py 16 0.162597 2 F px 17 0.162597 2 F py 7 0.160413 1 C px 8 0.160413 1 C py - + Vector 7 Occ=1.000000D+00 E=-6.589155D-01 MO Center= -4.5D-07, -4.5D-07, -2.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.365895 2 F pz 26 0.338440 2 F pz 9 -0.250942 1 C pz 18 0.237370 2 F pz - + Vector 8 Occ=1.000000D+00 E=-5.310416D-01 MO Center= 1.2D-01, 1.2D-01, 2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -526,7 +523,7 @@ task dft property 25 -0.233103 2 F py 20 -0.217866 2 F px 21 -0.217866 2 F py 7 0.181596 1 C px 8 0.181596 1 C py - + Vector 9 Occ=1.000000D+00 E=-5.310412D-01 MO Center= -1.2D-01, -1.2D-01, 2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -535,7 +532,7 @@ task dft property 31 -0.222035 4 H s 34 0.222035 5 H s 20 0.217866 2 F px 21 -0.217866 2 F py 7 -0.181596 1 C px 8 0.181596 1 C py - + Vector 10 Occ=0.000000D+00 E= 1.544870D-01 MO Center= 8.2D-07, 8.2D-07, 1.2D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -543,22 +540,22 @@ task dft property 10 2.052191 1 C s 29 -0.987350 3 H s 32 -0.987349 4 H s 35 -0.987349 5 H s 13 0.314903 1 C pz - + Vector 11 Occ=0.000000D+00 E= 2.153540D-01 MO Center= 5.7D-01, 5.7D-01, 1.2D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.185875 3 H s 32 -1.092938 4 H s - 35 -1.092938 5 H s 11 -0.796268 1 C px - 12 -0.796269 1 C py - + 35 -1.092938 5 H s 11 -0.796269 1 C px + 12 -0.796268 1 C py + Vector 12 Occ=0.000000D+00 E= 2.153540D-01 MO Center= -5.7D-01, -5.7D-01, 1.2D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.893022 4 H s 35 -1.893022 5 H s 11 -0.796272 1 C px 12 0.796272 1 C py - + Vector 13 Occ=0.000000D+00 E= 2.616736D-01 MO Center= -8.0D-08, -8.0D-08, 6.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -568,7 +565,7 @@ task dft property 28 -0.175791 3 H s 31 -0.175790 4 H s 34 -0.175790 5 H s 9 0.171379 1 C pz 22 0.160501 2 F pz - + Vector 14 Occ=0.000000D+00 E= 4.525747D-01 MO Center= 2.0D-01, 2.0D-01, 6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -576,7 +573,7 @@ task dft property 11 1.263609 1 C px 12 -1.263609 1 C py 31 -1.150560 4 H s 34 1.150560 5 H s 24 -0.222770 2 F px 25 0.222770 2 F py - + Vector 15 Occ=0.000000D+00 E= 4.525775D-01 MO Center= -2.0D-01, -2.0D-01, 6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -585,7 +582,7 @@ task dft property 12 1.263611 1 C py 31 0.664269 4 H s 34 0.664269 5 H s 24 -0.222769 2 F px 25 -0.222769 2 F py - + Vector 16 Occ=0.000000D+00 E= 6.520481D-01 MO Center= -4.3D-06, -4.3D-06, 8.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -595,7 +592,7 @@ task dft property 13 0.753277 1 C pz 9 -0.445743 1 C pz 6 0.435164 1 C s 26 -0.435409 2 F pz 23 -0.231204 2 F s 19 -0.197993 2 F s - + Vector 17 Occ=0.000000D+00 E= 6.848872D-01 MO Center= -2.1D-06, -2.1D-06, 4.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -605,7 +602,7 @@ task dft property 31 -0.746812 4 H s 34 -0.746812 5 H s 23 -0.486186 2 F s 5 0.241995 1 C pz 6 -0.213667 1 C s 22 0.188850 2 F pz - + Vector 18 Occ=0.000000D+00 E= 7.616896D-01 MO Center= 1.7D-01, 1.7D-01, 8.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -615,7 +612,7 @@ task dft property 35 -0.881678 5 H s 7 0.798568 1 C px 8 0.798568 1 C py 28 -0.636575 3 H s 31 0.318277 4 H s 34 0.318277 5 H s - + Vector 19 Occ=0.000000D+00 E= 7.616905D-01 MO Center= -1.7D-01, -1.7D-01, 8.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -625,24 +622,24 @@ task dft property 7 0.798568 1 C px 8 -0.798568 1 C py 31 -0.551284 4 H s 34 0.551284 5 H s 3 0.175358 1 C px 4 -0.175358 1 C py - - + + UHF Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 2 Occ=1.000000D+00 E=-1.131289D+01 MO Center= 3.7D-11, 3.7D-11, 6.3D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.563407 1 C s 2 0.466570 1 C s - + Vector 3 Occ=1.000000D+00 E=-1.583259D+00 MO Center= 6.0D-09, 6.0D-09, -6.0D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.584292 2 F s 23 0.481393 2 F s 15 -0.199779 2 F s - + Vector 4 Occ=1.000000D+00 E=-9.619483D-01 MO Center= 9.2D-09, 9.2D-09, 5.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -650,7 +647,7 @@ task dft property 6 0.458290 1 C s 10 0.323898 1 C s 23 -0.208991 2 F s 19 -0.170804 2 F s 2 -0.169340 1 C s - + Vector 5 Occ=1.000000D+00 E=-6.941597D-01 MO Center= -5.1D-02, -5.1D-02, -1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -659,7 +656,7 @@ task dft property 24 0.215812 2 F px 25 -0.215812 2 F py 16 0.162597 2 F px 17 -0.162597 2 F py 7 0.160413 1 C px 8 -0.160413 1 C py - + Vector 6 Occ=1.000000D+00 E=-6.941596D-01 MO Center= 5.1D-02, 5.1D-02, -1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -668,14 +665,14 @@ task dft property 24 0.215812 2 F px 25 0.215812 2 F py 16 0.162597 2 F px 17 0.162597 2 F py 7 0.160413 1 C px 8 0.160413 1 C py - + Vector 7 Occ=1.000000D+00 E=-6.589155D-01 MO Center= -4.5D-07, -4.5D-07, -2.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.365895 2 F pz 26 0.338440 2 F pz 9 -0.250942 1 C pz 18 0.237370 2 F pz - + Vector 8 Occ=1.000000D+00 E=-5.310416D-01 MO Center= 1.2D-01, 1.2D-01, 2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -684,7 +681,7 @@ task dft property 25 -0.233103 2 F py 20 -0.217866 2 F px 21 -0.217866 2 F py 7 0.181596 1 C px 8 0.181596 1 C py - + Vector 9 Occ=1.000000D+00 E=-5.310412D-01 MO Center= -1.2D-01, -1.2D-01, 2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -693,7 +690,7 @@ task dft property 31 -0.222035 4 H s 34 0.222035 5 H s 20 0.217866 2 F px 21 -0.217866 2 F py 7 -0.181596 1 C px 8 0.181596 1 C py - + Vector 10 Occ=0.000000D+00 E= 1.544870D-01 MO Center= 8.2D-07, 8.2D-07, 1.2D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -701,22 +698,22 @@ task dft property 10 2.052191 1 C s 29 -0.987350 3 H s 32 -0.987349 4 H s 35 -0.987349 5 H s 13 0.314903 1 C pz - + Vector 11 Occ=0.000000D+00 E= 2.153540D-01 MO Center= 5.7D-01, 5.7D-01, 1.2D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.185875 3 H s 32 -1.092938 4 H s - 35 -1.092938 5 H s 11 -0.796268 1 C px - 12 -0.796269 1 C py - + 35 -1.092938 5 H s 11 -0.796269 1 C px + 12 -0.796268 1 C py + Vector 12 Occ=0.000000D+00 E= 2.153540D-01 MO Center= -5.7D-01, -5.7D-01, 1.2D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.893022 4 H s 35 -1.893022 5 H s 11 -0.796272 1 C px 12 0.796272 1 C py - + Vector 13 Occ=0.000000D+00 E= 2.616736D-01 MO Center= -8.0D-08, -8.0D-08, 6.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -726,7 +723,7 @@ task dft property 28 -0.175791 3 H s 31 -0.175790 4 H s 34 -0.175790 5 H s 9 0.171379 1 C pz 22 0.160501 2 F pz - + Vector 14 Occ=0.000000D+00 E= 4.525747D-01 MO Center= 2.0D-01, 2.0D-01, 6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -734,7 +731,7 @@ task dft property 11 1.263609 1 C px 12 -1.263609 1 C py 31 -1.150560 4 H s 34 1.150560 5 H s 24 -0.222770 2 F px 25 0.222770 2 F py - + Vector 15 Occ=0.000000D+00 E= 4.525775D-01 MO Center= -2.0D-01, -2.0D-01, 6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -743,7 +740,7 @@ task dft property 12 1.263611 1 C py 31 0.664269 4 H s 34 0.664269 5 H s 24 -0.222769 2 F px 25 -0.222769 2 F py - + Vector 16 Occ=0.000000D+00 E= 6.520481D-01 MO Center= -4.3D-06, -4.3D-06, 8.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -753,7 +750,7 @@ task dft property 13 0.753277 1 C pz 9 -0.445743 1 C pz 6 0.435164 1 C s 26 -0.435409 2 F pz 23 -0.231204 2 F s 19 -0.197993 2 F s - + Vector 17 Occ=0.000000D+00 E= 6.848872D-01 MO Center= -2.1D-06, -2.1D-06, 4.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -763,7 +760,7 @@ task dft property 31 -0.746812 4 H s 34 -0.746812 5 H s 23 -0.486186 2 F s 5 0.241995 1 C pz 6 -0.213667 1 C s 22 0.188850 2 F pz - + Vector 18 Occ=0.000000D+00 E= 7.616896D-01 MO Center= 1.7D-01, 1.7D-01, 8.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -773,7 +770,7 @@ task dft property 35 -0.881678 5 H s 7 0.798568 1 C px 8 0.798568 1 C py 28 -0.636575 3 H s 31 0.318277 4 H s 34 0.318277 5 H s - + Vector 19 Occ=0.000000D+00 E= 7.616905D-01 MO Center= -1.7D-01, -1.7D-01, 8.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -783,18 +780,18 @@ task dft property 7 0.798568 1 C px 8 -0.798568 1 C py 31 -0.551284 4 H s 34 0.551284 5 H s 3 0.175358 1 C px 4 -0.175358 1 C py - + center of mass -------------- - x = -0.00000000 y = 0.00000000 z = -0.20412880 + x = -0.00000000 y = -0.00000000 z = -0.20412880 moments of inertia (a.u.) ------------------ 70.047499012709 -0.000000000000 0.000000000000 -0.000000000000 70.047499012709 0.000000000000 0.000000000000 0.000000000000 11.406608960443 - + Mulliken analysis of the total density -------------------------------------- @@ -805,7 +802,7 @@ task dft property 3 H 1 0.84 0.28 0.50 0.06 4 H 1 0.84 0.28 0.50 0.06 5 H 1 0.84 0.28 0.50 0.06 - + Mulliken analysis of the alpha density -------------------------------------- @@ -816,7 +813,7 @@ task dft property 3 H 1 0.42 0.14 0.25 0.03 4 H 1 0.42 0.14 0.25 0.03 5 H 1 0.42 0.14 0.25 0.03 - + Mulliken analysis of the beta density ------------------------------------- @@ -827,36 +824,36 @@ task dft property 3 H 1 0.42 0.14 0.25 0.03 4 H 1 0.42 0.14 0.25 0.03 5 H 1 0.42 0.14 0.25 0.03 - + Mulliken analysis of the spin density ------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 - 2 F 9 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 - 3 H 1 -0.00 0.00 -0.00 -0.00 - 4 H 1 -0.00 0.00 -0.00 -0.00 - 5 H 1 -0.00 0.00 -0.00 -0.00 - + 1 C 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 2 F 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 3 H 1 -0.00 -0.00 -0.00 -0.00 + 4 H 1 -0.00 -0.00 -0.00 -0.00 + 5 H 1 -0.00 -0.00 -0.00 0.00 + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000 - + 1 1 0 0 0.000001 0.000000 0.000000 -0.000000 - 1 0 1 0 0.000001 0.000000 0.000000 0.000000 + 1 0 1 0 0.000001 0.000000 0.000000 -0.000000 1 0 0 1 0.991227 0.495614 0.495614 0.000000 - + 2 2 0 0 -8.702296 -7.180659 -7.180659 5.659023 2 1 1 0 0.000001 0.000000 0.000000 0.000000 2 1 0 1 0.000001 0.000001 0.000001 -0.000000 2 0 2 0 -8.702296 -7.180659 -7.180659 5.659023 2 0 1 1 0.000001 0.000001 0.000001 -0.000000 2 0 0 2 -9.405430 -23.210650 -23.210650 37.015869 - + ----------------------------------- Indirect Spin-Spin Coupling Tensors @@ -869,8 +866,8 @@ task dft property NWChem CPHF Module ------------------ - - + + scftype = UHF nalpha = 9 nbeta = 9 @@ -881,7 +878,7 @@ task dft property max iterations = 50 max subspace = 260 - SCF residual: 3.828170172216079E-005 + SCF residual: 3.8281701738793696E-005 Iterative solution of linear equations @@ -890,18 +887,18 @@ Iterative solution of linear equations Maximum subspace 260 Iterations 50 Convergence 1.0D-04 - Start time 0.5 + Start time 0.8 iter nsub residual time ---- ------ -------- --------- - 1 26 7.42D+01 0.7 - 2 52 8.20D+00 0.9 - 3 78 4.90D-01 1.1 - 4 104 4.60D-02 1.3 - 5 130 7.62D-03 1.5 - 6 156 2.57D-04 1.7 - 7 182 1.52D-05 1.9 + 1 26 7.42D+01 1.8 + 2 52 8.20D+00 2.8 + 3 78 4.90D-01 3.8 + 4 104 4.60D-02 4.8 + 5 130 7.62D-03 5.8 + 6 156 2.57D-04 6.8 + 7 182 1.52D-05 7.8 ---------------------------------------------- Calculating Paramagnetic Spin-Orbit Responses @@ -909,8 +906,8 @@ Iterative solution of linear equations NWChem CPHF Module ------------------ - - + + scftype = UHF nalpha = 9 nbeta = 9 @@ -921,7 +918,7 @@ Iterative solution of linear equations max iterations = 50 max subspace = 60 - SCF residual: 3.828170172340943E-005 + SCF residual: 3.8281701738793696E-005 Iterative solution of linear equations @@ -930,18 +927,18 @@ Iterative solution of linear equations Maximum subspace 60 Iterations 50 Convergence 1.0D-04 - Start time 2.0 + Start time 7.9 iter nsub residual time ---- ------ -------- --------- - 1 6 7.83D+00 2.1 - 2 12 2.39D+00 2.2 - 3 18 2.05D-01 2.3 - 4 24 1.74D-02 2.3 - 5 30 1.52D-03 2.4 - 6 36 1.33D-04 2.5 - 7 42 1.26D-05 2.6 + 1 6 7.83D+00 8.3 + 2 12 2.39D+00 8.8 + 3 18 2.05D-01 9.2 + 4 24 1.74D-02 9.6 + 5 30 1.52D-03 10.0 + 6 36 1.33D-04 10.4 + 7 42 1.26D-05 10.8 ---------------------------------- Indirect Spin-Spin Tensors (in Hz) @@ -1040,27 +1037,29 @@ Iterative solution of linear equations - Task times cpu: 2.4s wall: 2.4s - - + Task times cpu: 10.9s wall: 10.9s + + NWChem Input Module ------------------- - - + + NWChem Property Module ---------------------- - - + + ch3f - - + + itol2e modified to match energy + convergence criterion. + NWChem DFT Module ----------------- - - + + ch3f - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -1073,7 +1072,9 @@ Iterative solution of linear equations Caching 1-el integrals - + itol2e modified to match energy + convergence criterion. + General Information ------------------- SCF calculation type: DFT @@ -1085,13 +1086,13 @@ Iterative solution of linear equations Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 + Maximum number of iterations: 30 AO basis - number of functions: 35 number of shells: 23 Convergence on energy requested: 1.00D-07 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -1100,7 +1101,7 @@ Iterative solution of linear equations Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: fine @@ -1114,7 +1115,7 @@ Iterative solution of linear equations Grid pruning is: on Number of quadrature shells: 320 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1127,9 +1128,9 @@ Iterative solution of linear equations Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters + dE off: 2 iters 30 iters 30 iters + - Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -1138,12 +1139,12 @@ Iterative solution of linear equations XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -138.57325452 - + Non-variational initial energy ------------------------------ @@ -1152,68 +1153,67 @@ Iterative solution of linear equations 2-e energy = 88.305556 HOMO = -0.441641 LUMO = 0.112239 - - Time after variat. SCF: 2.6 - Time prior to 1st pass: 2.6 - Local filesystem for scratch_dir + + Time after variat. SCF: 11.0 + Time prior to 1st pass: 11.0 Grid_pts file = ./prop_uhf_ch3f.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 11 Max. recs in file = 1799118 + Max. records in memory = 35 Max. recs in file = 506625431 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.08 26077164 - Stack Space remaining (MW): 26.21 26213892 + Heap Space remaining (MW): 124.84 124839950 + Stack Space remaining (MW): 208.70 208704036 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -139.7045923716 -1.77D+02 8.88D-03 1.26D-01 2.7 + d= 0,ls=0.0,diis 1 -139.7045923396 -1.77D+02 8.88D-03 1.26D-01 11.4 8.88D-03 1.26D-01 - d= 0,ls=0.0,diis 2 -139.6932252963 1.14D-02 5.08D-03 1.67D-01 2.8 + d= 0,ls=0.0,diis 2 -139.6932252663 1.14D-02 5.08D-03 1.67D-01 11.8 5.08D-03 1.67D-01 - d= 0,ls=0.0,diis 3 -139.7494357798 -5.62D-02 7.95D-04 8.54D-03 2.8 + d= 0,ls=0.0,diis 3 -139.7494357710 -5.62D-02 7.95D-04 8.54D-03 12.2 7.95D-04 8.54D-03 - d= 0,ls=0.0,diis 4 -139.7513770160 -1.94D-03 3.02D-04 3.99D-04 2.9 + d= 0,ls=0.0,diis 4 -139.7513770098 -1.94D-03 3.02D-04 3.99D-04 12.7 3.02D-04 3.99D-04 - d= 0,ls=0.0,diis 5 -139.7515474276 -1.70D-04 6.15D-05 1.75D-05 3.0 + d= 0,ls=0.0,diis 5 -139.7515474205 -1.70D-04 6.15D-05 1.75D-05 13.1 6.15D-05 1.75D-05 Resetting Diis - d= 0,ls=0.0,diis 6 -139.7515542642 -6.84D-06 2.57D-06 2.12D-08 3.1 + d= 0,ls=0.0,diis 6 -139.7515542570 -6.84D-06 2.57D-06 2.12D-08 13.5 2.57D-06 2.12D-08 - d= 0,ls=0.0,diis 7 -139.7515542734 -9.22D-09 1.98D-07 4.35D-11 3.1 + d= 0,ls=0.0,diis 7 -139.7515542662 -9.22D-09 1.98D-07 4.35D-11 13.9 1.98D-07 4.35D-11 - Total DFT energy = -139.751554273406 - One electron energy = -266.590801064393 - Coulomb energy = 106.458588753791 - Exchange-Corr. energy = -17.036744533704 + Total DFT energy = -139.751554266179 + One electron energy = -266.590801078307 + Coulomb energy = 106.458588769774 + Exchange-Corr. energy = -17.036744528547 Nuclear repulsion energy = 37.417402570901 - Numeric. integr. density = 18.000000165967 + Numeric. integr. density = 18.000000149873 + + Total iterative time = 2.9s - Total iterative time = 0.5s - DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-2.464175D+01 - MO Center= -2.3D-11, -2.3D-11, -7.5D-01, r^2= 1.2D-02 + MO Center= -2.2D-11, -2.2D-11, -7.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.547666 2 F s 15 0.471996 2 F s - + Vector 2 Occ=1.000000D+00 E=-1.024407D+01 - MO Center= -6.5D-12, -6.4D-12, 6.3D-01, r^2= 2.8D-02 + MO Center= -6.4D-12, -6.4D-12, 6.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.562841 1 C s 2 0.464020 1 C s - + Vector 3 Occ=1.000000D+00 E=-1.190496D+00 - MO Center= -1.5D-08, -1.5D-08, -5.5D-01, r^2= 4.2D-01 + MO Center= -1.4D-08, -1.4D-08, -5.5D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.574054 2 F s 23 0.457116 2 F s @@ -1221,9 +1221,9 @@ Iterative solution of linear equations 14 -0.119889 2 F s 22 0.082945 2 F pz 9 -0.067558 1 C pz 2 -0.054584 1 C s 26 0.054194 2 F pz 5 -0.047375 1 C pz - + Vector 4 Occ=1.000000D+00 E=-7.086882D-01 - MO Center= 8.1D-09, 8.1D-09, 5.7D-01, r^2= 1.3D+00 + MO Center= 8.2D-09, 8.2D-09, 5.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.466243 1 C s 10 0.313846 1 C s @@ -1231,29 +1231,29 @@ Iterative solution of linear equations 2 -0.166818 1 C s 22 0.113096 2 F pz 1 -0.104708 1 C s 27 0.093043 3 H s 30 0.093043 4 H s 33 0.093043 5 H s - + Vector 5 Occ=1.000000D+00 E=-4.879138D-01 MO Center= 8.9D-02, 8.9D-02, 2.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.198163 1 C px 8 0.198116 1 C py - 20 0.175397 2 F px 21 0.175355 2 F py - 24 0.151203 2 F px 25 0.151166 2 F py + 7 0.198140 1 C px 8 0.198139 1 C py + 20 0.175377 2 F px 21 0.175376 2 F py + 24 0.151185 2 F px 25 0.151184 2 F py 28 0.147567 3 H s 27 0.132054 3 H s - 3 0.125807 1 C px 4 0.125776 1 C py - + 3 0.125792 1 C px 4 0.125791 1 C py + Vector 6 Occ=1.000000D+00 E=-4.879138D-01 MO Center= -8.9D-02, -8.9D-02, 2.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.198116 1 C px 8 -0.198163 1 C py - 20 0.175355 2 F px 21 -0.175397 2 F py - 24 0.151166 2 F px 25 -0.151202 2 F py - 31 0.127805 4 H s 34 -0.127788 5 H s - 3 0.125776 1 C px 4 -0.125807 1 C py - + 7 0.198139 1 C px 8 -0.198140 1 C py + 20 0.175376 2 F px 21 -0.175377 2 F py + 24 0.151184 2 F px 25 -0.151185 2 F py + 31 0.127797 4 H s 34 -0.127796 5 H s + 3 0.125791 1 C px 4 -0.125792 1 C py + Vector 7 Occ=1.000000D+00 E=-4.814896D-01 - MO Center= -9.2D-08, -9.2D-08, -2.9D-01, r^2= 1.3D+00 + MO Center= -7.0D-08, -7.0D-08, -2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.358056 2 F pz 26 0.317885 2 F pz @@ -1261,27 +1261,27 @@ Iterative solution of linear equations 5 -0.157557 1 C pz 23 -0.141848 2 F s 19 -0.127100 2 F s 10 -0.099828 1 C s 13 -0.070221 1 C pz 27 -0.051963 3 H s - + Vector 8 Occ=1.000000D+00 E=-3.432645D-01 MO Center= 8.4D-02, 8.4D-02, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.278087 2 F px 25 0.278068 2 F py - 20 0.265862 2 F px 21 0.265843 2 F py - 28 -0.221432 3 H s 16 0.191693 2 F px - 17 0.191679 2 F py 7 -0.126725 1 C px - 8 -0.126716 1 C py 27 -0.120843 3 H s - + 24 0.278075 2 F px 25 0.278081 2 F py + 20 0.265849 2 F px 21 0.265856 2 F py + 28 -0.221432 3 H s 16 0.191684 2 F px + 17 0.191688 2 F py 7 -0.126719 1 C px + 8 -0.126722 1 C py 27 -0.120843 3 H s + Vector 9 Occ=1.000000D+00 E=-3.432645D-01 MO Center= -8.4D-02, -8.4D-02, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.278068 2 F px 25 -0.278087 2 F py - 20 0.265843 2 F px 21 -0.265862 2 F py - 16 0.191680 2 F px 17 -0.191693 2 F py - 31 -0.191770 4 H s 34 0.191762 5 H s - 7 -0.126716 1 C px 8 0.126725 1 C py - + 24 0.278081 2 F px 25 -0.278074 2 F py + 20 0.265856 2 F px 21 -0.265849 2 F py + 16 0.191688 2 F px 17 -0.191684 2 F py + 31 -0.191765 4 H s 34 0.191767 5 H s + 7 -0.126722 1 C px 8 0.126719 1 C py + Vector 10 Occ=0.000000D+00 E= 4.747259D-02 MO Center= -2.6D-07, -2.6D-07, 1.1D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1291,7 +1291,7 @@ Iterative solution of linear equations 13 0.385909 1 C pz 6 0.191504 1 C s 9 0.101763 1 C pz 2 -0.088726 1 C s 5 0.076416 1 C pz 28 -0.064871 3 H s - + Vector 11 Occ=0.000000D+00 E= 9.454739D-02 MO Center= 6.3D-07, 6.3D-07, 5.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1301,47 +1301,47 @@ Iterative solution of linear equations 9 0.269635 1 C pz 22 0.217584 2 F pz 6 -0.177960 1 C s 5 0.166919 1 C pz 18 0.161726 2 F pz 19 0.161915 2 F s - + Vector 12 Occ=0.000000D+00 E= 1.052321D-01 MO Center= -5.1D-01, -5.1D-01, 1.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.719353 4 H s 35 -1.719397 5 H s - 11 -0.766176 1 C px 12 0.766142 1 C py - 7 -0.180081 1 C px 8 0.180073 1 C py - 3 -0.125343 1 C px 4 0.125338 1 C py - 24 0.075094 2 F px 25 -0.075090 2 F py - + 32 1.719306 4 H s 35 -1.719444 5 H s + 11 -0.766212 1 C px 12 0.766105 1 C py + 7 -0.180089 1 C px 8 0.180064 1 C py + 3 -0.125349 1 C px 4 0.125332 1 C py + 24 0.075097 2 F px 25 -0.075087 2 F py + Vector 13 Occ=0.000000D+00 E= 1.052321D-01 MO Center= 5.1D-01, 5.1D-01, 1.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.985363 3 H s 32 -0.992719 4 H s - 35 -0.992643 5 H s 11 -0.766140 1 C px - 12 -0.766174 1 C py 7 -0.180073 1 C px - 8 -0.180081 1 C py 3 -0.125338 1 C px - 4 -0.125343 1 C py 24 0.075090 2 F px - + 29 1.985363 3 H s 32 -0.992801 4 H s + 35 -0.992561 5 H s 11 -0.766103 1 C px + 12 -0.766210 1 C py 7 -0.180065 1 C px + 8 -0.180090 1 C py 3 -0.125332 1 C px + 4 -0.125349 1 C py 24 0.075086 2 F px + Vector 14 Occ=0.000000D+00 E= 3.037567D-01 MO Center= 1.5D-01, 1.5D-01, 6.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 -1.138308 4 H s 34 1.138304 5 H s - 11 1.114505 1 C px 12 -1.114513 1 C py - 24 -0.196586 2 F px 25 0.196587 2 F py - 32 0.191184 4 H s 35 -0.191183 5 H s + 31 -1.138306 4 H s 34 1.138306 5 H s + 11 1.114508 1 C px 12 -1.114509 1 C py + 24 -0.196587 2 F px 25 0.196587 2 F py + 32 0.191183 4 H s 35 -0.191183 5 H s 30 -0.076810 4 H s 33 0.076810 5 H s - + Vector 15 Occ=0.000000D+00 E= 3.037571D-01 MO Center= -1.5D-01, -1.5D-01, 6.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.314407 3 H s 11 -1.114511 1 C px - 12 -1.114503 1 C py 31 -0.657195 4 H s - 34 -0.657202 5 H s 29 -0.220760 3 H s + 28 1.314407 3 H s 11 -1.114507 1 C px + 12 -1.114506 1 C py 31 -0.657198 4 H s + 34 -0.657199 5 H s 29 -0.220760 3 H s 24 0.196587 2 F px 25 0.196586 2 F py - 32 0.110381 4 H s 35 0.110382 5 H s - + 32 0.110381 4 H s 35 0.110381 5 H s + Vector 16 Occ=0.000000D+00 E= 4.233400D-01 MO Center= 5.5D-07, 5.5D-07, 6.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1351,7 +1351,7 @@ Iterative solution of linear equations 31 -0.518500 4 H s 34 -0.518500 5 H s 6 0.509738 1 C s 5 -0.260636 1 C pz 23 0.250508 2 F s 22 -0.234428 2 F pz - + Vector 17 Occ=0.000000D+00 E= 4.734905D-01 MO Center= -4.3D-06, -4.3D-06, 6.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1361,27 +1361,27 @@ Iterative solution of linear equations 9 0.538340 1 C pz 23 -0.482214 2 F s 13 -0.339590 1 C pz 29 0.272332 3 H s 32 0.272345 4 H s 35 0.272345 5 H s - + Vector 18 Occ=0.000000D+00 E= 5.538393D-01 MO Center= -1.8D-01, -1.8D-01, 8.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.673026 4 H s 35 -1.673024 5 H s - 11 -1.365683 1 C px 12 1.365687 1 C py - 7 0.739512 1 C px 8 -0.739514 1 C py - 31 -0.450054 4 H s 34 0.450053 5 H s - 3 0.193559 1 C px 4 -0.193560 1 C py - + 32 1.673023 4 H s 35 -1.673027 5 H s + 11 -1.365688 1 C px 12 1.365682 1 C py + 7 0.739515 1 C px 8 -0.739511 1 C py + 31 -0.450053 4 H s 34 0.450054 5 H s + 3 0.193560 1 C px 4 -0.193559 1 C py + Vector 19 Occ=0.000000D+00 E= 5.538398D-01 MO Center= 1.8D-01, 1.8D-01, 8.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.931845 3 H s 11 -1.365689 1 C px - 12 -1.365686 1 C py 32 -0.965917 4 H s - 35 -0.965921 5 H s 7 0.739514 1 C px - 8 0.739512 1 C py 28 -0.519677 3 H s - 31 0.259833 4 H s 34 0.259835 5 H s - + 29 1.931845 3 H s 11 -1.365684 1 C px + 12 -1.365691 1 C py 32 -0.965923 4 H s + 35 -0.965915 5 H s 7 0.739511 1 C px + 8 0.739514 1 C py 28 -0.519677 3 H s + 31 0.259835 4 H s 34 0.259833 5 H s + Vector 20 Occ=0.000000D+00 E= 7.118886D-01 MO Center= -1.2D-06, -1.2D-06, 9.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1391,7 +1391,7 @@ Iterative solution of linear equations 35 -0.937575 5 H s 13 0.548235 1 C pz 23 -0.519731 2 F s 28 -0.452215 3 H s 31 -0.452215 4 H s 34 -0.452215 5 H s - + Vector 21 Occ=0.000000D+00 E= 1.028747D+00 MO Center= 1.2D-06, 1.2D-06, -1.2D+00, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1401,27 +1401,27 @@ Iterative solution of linear equations 9 0.402098 1 C pz 23 -0.265515 2 F s 18 -0.216548 2 F pz 10 0.208714 1 C s 13 -0.095157 1 C pz 15 -0.076638 2 F s - + Vector 22 Occ=0.000000D+00 E= 1.055298D+00 MO Center= -2.7D-02, -2.7D-02, -7.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.945860 2 F px 25 0.945864 2 F py - 20 -0.553979 2 F px 21 -0.553982 2 F py - 11 -0.526194 1 C px 12 -0.526197 1 C py + 24 0.945862 2 F px 25 0.945862 2 F py + 20 -0.553981 2 F px 21 -0.553981 2 F py + 11 -0.526196 1 C px 12 -0.526196 1 C py 28 0.337967 3 H s 16 -0.184351 2 F px - 17 -0.184352 2 F py 31 -0.168985 4 H s - + 17 -0.184351 2 F py 31 -0.168984 4 H s + Vector 23 Occ=0.000000D+00 E= 1.055298D+00 MO Center= 2.7D-02, 2.7D-02, -7.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.945864 2 F px 25 -0.945859 2 F py - 20 -0.553982 2 F px 21 0.553979 2 F py - 11 -0.526196 1 C px 12 0.526194 1 C py - 31 0.292688 4 H s 34 -0.292689 5 H s - 16 -0.184352 2 F px 17 0.184351 2 F py - + 24 0.945862 2 F px 25 -0.945862 2 F py + 20 -0.553980 2 F px 21 0.553980 2 F py + 11 -0.526195 1 C px 12 0.526195 1 C py + 31 0.292688 4 H s 34 -0.292688 5 H s + 16 -0.184351 2 F px 17 0.184351 2 F py + Vector 24 Occ=0.000000D+00 E= 1.699205D+00 MO Center= -2.8D-07, -2.8D-07, -3.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1431,7 +1431,7 @@ Iterative solution of linear equations 9 0.659294 1 C pz 13 0.482310 1 C pz 28 0.459507 3 H s 31 0.459507 4 H s 34 0.459507 5 H s 22 -0.290105 2 F pz - + Vector 25 Occ=0.000000D+00 E= 2.175485D+00 MO Center= 2.4D-06, 2.4D-06, 9.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1441,27 +1441,27 @@ Iterative solution of linear equations 27 -0.868762 3 H s 30 -0.868758 4 H s 33 -0.868758 5 H s 23 0.470972 2 F s 9 -0.381038 1 C pz 5 0.323847 1 C pz - + Vector 26 Occ=0.000000D+00 E= 2.192216D+00 MO Center= 3.7D-01, 3.7D-01, 9.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.771792 3 H s 27 -1.158646 3 H s - 29 -0.977705 3 H s 31 -0.885737 4 H s - 34 -0.886065 5 H s 30 0.579219 4 H s - 33 0.579433 5 H s 7 -0.495217 1 C px - 8 -0.495112 1 C py 32 0.488763 4 H s - + 29 -0.977705 3 H s 31 -0.885801 4 H s + 34 -0.886001 5 H s 30 0.579260 4 H s + 33 0.579391 5 H s 7 -0.495197 1 C px + 8 -0.495132 1 C py 32 0.488798 4 H s + Vector 27 Occ=0.000000D+00 E= 2.192216D+00 MO Center= -3.7D-01, -3.7D-01, 9.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.534514 4 H s 34 -1.534325 5 H s - 30 -1.003480 4 H s 33 1.003357 5 H s - 32 -0.846770 4 H s 35 0.846666 5 H s - 7 -0.495112 1 C px 8 0.495217 1 C py - 3 0.348669 1 C px 4 -0.348743 1 C py - + 31 1.534477 4 H s 34 -1.534362 5 H s + 30 -1.003456 4 H s 33 1.003381 5 H s + 32 -0.846750 4 H s 35 0.846686 5 H s + 7 -0.495132 1 C px 8 0.495197 1 C py + 3 0.348684 1 C px 4 -0.348729 1 C py + Vector 28 Occ=0.000000D+00 E= 2.769103D+00 MO Center= -2.8D-10, -2.8D-10, 7.4D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1471,49 +1471,49 @@ Iterative solution of linear equations 28 0.420580 3 H s 31 0.420581 4 H s 34 0.420581 5 H s 26 0.295160 2 F pz 27 -0.282186 3 H s 30 -0.282186 4 H s - + Vector 29 Occ=0.000000D+00 E= 2.830900D+00 MO Center= 1.1D-02, 1.1D-02, 6.3D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.131253 1 C px 8 -1.131257 1 C py - 3 -0.890491 1 C px 4 0.890494 1 C py - 11 -0.778024 1 C px 12 0.778027 1 C py - 30 -0.530934 4 H s 33 0.530933 5 H s - 31 0.415783 4 H s 34 -0.415782 5 H s - + 7 1.131257 1 C px 8 -1.131253 1 C py + 3 -0.890494 1 C px 4 0.890491 1 C py + 11 -0.778027 1 C px 12 0.778024 1 C py + 30 -0.530933 4 H s 33 0.530934 5 H s + 31 0.415782 4 H s 34 -0.415783 5 H s + Vector 30 Occ=0.000000D+00 E= 2.830900D+00 MO Center= -1.1D-02, -1.1D-02, 6.3D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.131257 1 C px 8 1.131253 1 C py - 3 -0.890494 1 C px 4 -0.890491 1 C py - 11 -0.778027 1 C px 12 -0.778025 1 C py + 7 1.131253 1 C px 8 1.131257 1 C py + 3 -0.890491 1 C px 4 -0.890494 1 C py + 11 -0.778024 1 C px 12 -0.778027 1 C py 27 -0.613069 3 H s 28 0.480104 3 H s - 29 0.422137 3 H s 30 0.306534 4 H s - + 29 0.422137 3 H s 30 0.306536 4 H s + Vector 31 Occ=0.000000D+00 E= 6.093813D+00 MO Center= -1.7D-03, -1.7D-03, -7.5D-01, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.999390 2 F px 21 0.999390 2 F py - 16 -0.884482 2 F px 17 -0.884482 2 F py - 24 -0.446567 2 F px 25 -0.446567 2 F py - 11 0.195127 1 C px 12 0.195127 1 C py + 20 0.999394 2 F px 21 0.999386 2 F py + 16 -0.884485 2 F px 17 -0.884479 2 F py + 24 -0.446569 2 F px 25 -0.446566 2 F py + 11 0.195128 1 C px 12 0.195126 1 C py 28 -0.090478 3 H s 29 -0.074164 3 H s - + Vector 32 Occ=0.000000D+00 E= 6.093813D+00 MO Center= 1.7D-03, 1.7D-03, -7.5D-01, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.999390 2 F px 21 -0.999390 2 F py - 16 -0.884482 2 F px 17 0.884482 2 F py - 24 -0.446567 2 F px 25 0.446567 2 F py - 11 0.195127 1 C px 12 -0.195127 1 C py + 20 0.999386 2 F px 21 -0.999394 2 F py + 16 -0.884479 2 F px 17 0.884485 2 F py + 24 -0.446566 2 F px 25 0.446569 2 F py + 11 0.195126 1 C px 12 -0.195128 1 C py 31 -0.078356 4 H s 34 0.078356 5 H s - + Vector 33 Occ=0.000000D+00 E= 6.108952D+00 - MO Center= -9.2D-08, -9.2D-08, -7.9D-01, r^2= 3.7D-01 + MO Center= -8.5D-08, -8.5D-08, -7.9D-01, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.446771 2 F pz 18 -1.256540 2 F pz @@ -1521,7 +1521,7 @@ Iterative solution of linear equations 10 0.321590 1 C s 13 -0.179105 1 C pz 19 0.158258 2 F s 9 0.084464 1 C pz 5 -0.075311 1 C pz 29 -0.029693 3 H s - + Vector 34 Occ=0.000000D+00 E= 2.330025D+01 MO Center= -2.4D-10, -2.4D-10, 6.3D-01, r^2= 9.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1531,7 +1531,7 @@ Iterative solution of linear equations 29 0.100368 3 H s 32 0.100368 4 H s 35 0.100368 5 H s 13 -0.047313 1 C pz 26 -0.028808 2 F pz - + Vector 35 Occ=0.000000D+00 E= 6.672694D+01 MO Center= -1.8D-11, -1.8D-11, -7.5D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1541,25 +1541,25 @@ Iterative solution of linear equations 10 0.167139 1 C s 26 -0.072377 2 F pz 13 -0.048841 1 C pz 28 -0.033142 3 H s 31 -0.033142 4 H s 34 -0.033142 5 H s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-2.464175D+01 - MO Center= -2.3D-11, -2.3D-11, -7.5D-01, r^2= 1.2D-02 + MO Center= -2.2D-11, -2.2D-11, -7.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.547666 2 F s 15 0.471996 2 F s - + Vector 2 Occ=1.000000D+00 E=-1.024407D+01 - MO Center= -6.5D-12, -6.4D-12, 6.3D-01, r^2= 2.8D-02 + MO Center= -6.4D-12, -6.4D-12, 6.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.562841 1 C s 2 0.464020 1 C s - + Vector 3 Occ=1.000000D+00 E=-1.190496D+00 - MO Center= -1.5D-08, -1.5D-08, -5.5D-01, r^2= 4.2D-01 + MO Center= -1.4D-08, -1.4D-08, -5.5D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.574054 2 F s 23 0.457116 2 F s @@ -1567,9 +1567,9 @@ Iterative solution of linear equations 14 -0.119889 2 F s 22 0.082945 2 F pz 9 -0.067558 1 C pz 2 -0.054584 1 C s 26 0.054194 2 F pz 5 -0.047375 1 C pz - + Vector 4 Occ=1.000000D+00 E=-7.086882D-01 - MO Center= 8.1D-09, 8.1D-09, 5.7D-01, r^2= 1.3D+00 + MO Center= 8.2D-09, 8.2D-09, 5.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.466243 1 C s 10 0.313846 1 C s @@ -1577,29 +1577,29 @@ Iterative solution of linear equations 2 -0.166818 1 C s 22 0.113096 2 F pz 1 -0.104708 1 C s 27 0.093043 3 H s 30 0.093043 4 H s 33 0.093043 5 H s - + Vector 5 Occ=1.000000D+00 E=-4.879138D-01 MO Center= 8.9D-02, 8.9D-02, 2.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.198164 1 C px 8 0.198116 1 C py - 20 0.175397 2 F px 21 0.175355 2 F py - 24 0.151203 2 F px 25 0.151166 2 F py + 7 0.198140 1 C px 8 0.198139 1 C py + 20 0.175377 2 F px 21 0.175376 2 F py + 24 0.151185 2 F px 25 0.151184 2 F py 28 0.147567 3 H s 27 0.132054 3 H s - 3 0.125807 1 C px 4 0.125776 1 C py - + 3 0.125792 1 C px 4 0.125791 1 C py + Vector 6 Occ=1.000000D+00 E=-4.879138D-01 MO Center= -8.9D-02, -8.9D-02, 2.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.198116 1 C px 8 -0.198164 1 C py - 20 0.175355 2 F px 21 -0.175397 2 F py - 24 0.151166 2 F px 25 -0.151202 2 F py - 31 0.127805 4 H s 34 -0.127788 5 H s - 3 0.125776 1 C px 4 -0.125807 1 C py - + 7 0.198139 1 C px 8 -0.198140 1 C py + 20 0.175376 2 F px 21 -0.175377 2 F py + 24 0.151184 2 F px 25 -0.151185 2 F py + 31 0.127797 4 H s 34 -0.127796 5 H s + 3 0.125791 1 C px 4 -0.125792 1 C py + Vector 7 Occ=1.000000D+00 E=-4.814896D-01 - MO Center= -9.2D-08, -9.2D-08, -2.9D-01, r^2= 1.3D+00 + MO Center= -7.0D-08, -7.0D-08, -2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.358056 2 F pz 26 0.317885 2 F pz @@ -1607,27 +1607,27 @@ Iterative solution of linear equations 5 -0.157557 1 C pz 23 -0.141848 2 F s 19 -0.127100 2 F s 10 -0.099828 1 C s 13 -0.070221 1 C pz 27 -0.051963 3 H s - + Vector 8 Occ=1.000000D+00 E=-3.432645D-01 MO Center= 8.4D-02, 8.4D-02, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.278087 2 F px 25 0.278068 2 F py - 20 0.265862 2 F px 21 0.265843 2 F py - 28 -0.221432 3 H s 16 0.191693 2 F px - 17 0.191679 2 F py 7 -0.126725 1 C px - 8 -0.126716 1 C py 27 -0.120843 3 H s - + 24 0.278074 2 F px 25 0.278081 2 F py + 20 0.265849 2 F px 21 0.265856 2 F py + 28 -0.221432 3 H s 16 0.191684 2 F px + 17 0.191688 2 F py 7 -0.126719 1 C px + 8 -0.126722 1 C py 27 -0.120843 3 H s + Vector 9 Occ=1.000000D+00 E=-3.432645D-01 MO Center= -8.4D-02, -8.4D-02, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.278068 2 F px 25 -0.278087 2 F py - 20 0.265843 2 F px 21 -0.265862 2 F py - 16 0.191679 2 F px 17 -0.191693 2 F py - 31 -0.191770 4 H s 34 0.191762 5 H s - 7 -0.126716 1 C px 8 0.126725 1 C py - + 24 0.278081 2 F px 25 -0.278074 2 F py + 20 0.265856 2 F px 21 -0.265849 2 F py + 16 0.191688 2 F px 17 -0.191684 2 F py + 31 -0.191765 4 H s 34 0.191767 5 H s + 7 -0.126722 1 C px 8 0.126719 1 C py + Vector 10 Occ=0.000000D+00 E= 4.747259D-02 MO Center= -2.6D-07, -2.6D-07, 1.1D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1637,7 +1637,7 @@ Iterative solution of linear equations 13 0.385909 1 C pz 6 0.191504 1 C s 9 0.101763 1 C pz 2 -0.088726 1 C s 5 0.076416 1 C pz 28 -0.064871 3 H s - + Vector 11 Occ=0.000000D+00 E= 9.454739D-02 MO Center= 6.3D-07, 6.3D-07, 5.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1647,47 +1647,47 @@ Iterative solution of linear equations 9 0.269635 1 C pz 22 0.217584 2 F pz 6 -0.177960 1 C s 5 0.166919 1 C pz 18 0.161726 2 F pz 19 0.161915 2 F s - + Vector 12 Occ=0.000000D+00 E= 1.052321D-01 MO Center= -5.1D-01, -5.1D-01, 1.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.719354 4 H s 35 -1.719397 5 H s - 11 -0.766175 1 C px 12 0.766142 1 C py - 7 -0.180081 1 C px 8 0.180073 1 C py - 3 -0.125343 1 C px 4 0.125338 1 C py - 24 0.075094 2 F px 25 -0.075090 2 F py - + 32 1.719306 4 H s 35 -1.719444 5 H s + 11 -0.766212 1 C px 12 0.766105 1 C py + 7 -0.180089 1 C px 8 0.180064 1 C py + 3 -0.125349 1 C px 4 0.125332 1 C py + 24 0.075097 2 F px 25 -0.075087 2 F py + Vector 13 Occ=0.000000D+00 E= 1.052321D-01 MO Center= 5.1D-01, 5.1D-01, 1.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.985363 3 H s 32 -0.992718 4 H s - 35 -0.992644 5 H s 11 -0.766140 1 C px - 12 -0.766174 1 C py 7 -0.180073 1 C px - 8 -0.180081 1 C py 3 -0.125338 1 C px - 4 -0.125343 1 C py 24 0.075090 2 F px - + 29 1.985363 3 H s 32 -0.992801 4 H s + 35 -0.992561 5 H s 11 -0.766103 1 C px + 12 -0.766210 1 C py 7 -0.180065 1 C px + 8 -0.180090 1 C py 3 -0.125332 1 C px + 4 -0.125349 1 C py 24 0.075086 2 F px + Vector 14 Occ=0.000000D+00 E= 3.037567D-01 MO Center= 1.5D-01, 1.5D-01, 6.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 -1.138308 4 H s 34 1.138304 5 H s - 11 1.114505 1 C px 12 -1.114513 1 C py - 24 -0.196586 2 F px 25 0.196587 2 F py - 32 0.191184 4 H s 35 -0.191183 5 H s + 31 -1.138306 4 H s 34 1.138306 5 H s + 11 1.114508 1 C px 12 -1.114509 1 C py + 24 -0.196587 2 F px 25 0.196587 2 F py + 32 0.191183 4 H s 35 -0.191183 5 H s 30 -0.076810 4 H s 33 0.076810 5 H s - + Vector 15 Occ=0.000000D+00 E= 3.037571D-01 MO Center= -1.5D-01, -1.5D-01, 6.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.314407 3 H s 11 -1.114511 1 C px - 12 -1.114503 1 C py 31 -0.657195 4 H s - 34 -0.657202 5 H s 29 -0.220760 3 H s + 28 1.314407 3 H s 11 -1.114507 1 C px + 12 -1.114506 1 C py 31 -0.657198 4 H s + 34 -0.657199 5 H s 29 -0.220760 3 H s 24 0.196587 2 F px 25 0.196586 2 F py - 32 0.110381 4 H s 35 0.110382 5 H s - + 32 0.110381 4 H s 35 0.110381 5 H s + Vector 16 Occ=0.000000D+00 E= 4.233400D-01 MO Center= 5.5D-07, 5.5D-07, 6.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1697,7 +1697,7 @@ Iterative solution of linear equations 31 -0.518500 4 H s 34 -0.518500 5 H s 6 0.509738 1 C s 5 -0.260636 1 C pz 23 0.250508 2 F s 22 -0.234428 2 F pz - + Vector 17 Occ=0.000000D+00 E= 4.734905D-01 MO Center= -4.3D-06, -4.3D-06, 6.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1707,27 +1707,27 @@ Iterative solution of linear equations 9 0.538340 1 C pz 23 -0.482214 2 F s 13 -0.339590 1 C pz 29 0.272332 3 H s 32 0.272345 4 H s 35 0.272345 5 H s - + Vector 18 Occ=0.000000D+00 E= 5.538393D-01 MO Center= -1.8D-01, -1.8D-01, 8.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.673026 4 H s 35 -1.673024 5 H s - 11 -1.365683 1 C px 12 1.365687 1 C py - 7 0.739512 1 C px 8 -0.739514 1 C py - 31 -0.450054 4 H s 34 0.450053 5 H s - 3 0.193559 1 C px 4 -0.193560 1 C py - + 32 1.673023 4 H s 35 -1.673027 5 H s + 11 -1.365688 1 C px 12 1.365682 1 C py + 7 0.739515 1 C px 8 -0.739511 1 C py + 31 -0.450053 4 H s 34 0.450054 5 H s + 3 0.193560 1 C px 4 -0.193559 1 C py + Vector 19 Occ=0.000000D+00 E= 5.538398D-01 MO Center= 1.8D-01, 1.8D-01, 8.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.931845 3 H s 11 -1.365689 1 C px - 12 -1.365686 1 C py 32 -0.965917 4 H s - 35 -0.965921 5 H s 7 0.739514 1 C px - 8 0.739512 1 C py 28 -0.519677 3 H s - 31 0.259833 4 H s 34 0.259835 5 H s - + 29 1.931845 3 H s 11 -1.365684 1 C px + 12 -1.365691 1 C py 32 -0.965923 4 H s + 35 -0.965915 5 H s 7 0.739511 1 C px + 8 0.739514 1 C py 28 -0.519677 3 H s + 31 0.259835 4 H s 34 0.259833 5 H s + Vector 20 Occ=0.000000D+00 E= 7.118886D-01 MO Center= -1.2D-06, -1.2D-06, 9.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1737,7 +1737,7 @@ Iterative solution of linear equations 35 -0.937575 5 H s 13 0.548235 1 C pz 23 -0.519731 2 F s 28 -0.452215 3 H s 31 -0.452215 4 H s 34 -0.452215 5 H s - + Vector 21 Occ=0.000000D+00 E= 1.028747D+00 MO Center= 1.2D-06, 1.2D-06, -1.2D+00, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1747,27 +1747,27 @@ Iterative solution of linear equations 9 0.402098 1 C pz 23 -0.265515 2 F s 18 -0.216548 2 F pz 10 0.208714 1 C s 13 -0.095157 1 C pz 15 -0.076638 2 F s - + Vector 22 Occ=0.000000D+00 E= 1.055298D+00 MO Center= -2.7D-02, -2.7D-02, -7.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.945860 2 F px 25 0.945864 2 F py - 20 -0.553979 2 F px 21 -0.553982 2 F py - 11 -0.526194 1 C px 12 -0.526197 1 C py + 24 0.945862 2 F px 25 0.945862 2 F py + 20 -0.553981 2 F px 21 -0.553981 2 F py + 11 -0.526196 1 C px 12 -0.526196 1 C py 28 0.337967 3 H s 16 -0.184351 2 F px - 17 -0.184352 2 F py 31 -0.168985 4 H s - + 17 -0.184351 2 F py 31 -0.168984 4 H s + Vector 23 Occ=0.000000D+00 E= 1.055298D+00 MO Center= 2.7D-02, 2.7D-02, -7.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.945864 2 F px 25 -0.945859 2 F py - 20 -0.553982 2 F px 21 0.553979 2 F py - 11 -0.526196 1 C px 12 0.526194 1 C py - 31 0.292688 4 H s 34 -0.292689 5 H s - 16 -0.184352 2 F px 17 0.184351 2 F py - + 24 0.945862 2 F px 25 -0.945862 2 F py + 20 -0.553980 2 F px 21 0.553980 2 F py + 11 -0.526195 1 C px 12 0.526195 1 C py + 31 0.292688 4 H s 34 -0.292688 5 H s + 16 -0.184351 2 F px 17 0.184351 2 F py + Vector 24 Occ=0.000000D+00 E= 1.699205D+00 MO Center= -2.8D-07, -2.8D-07, -3.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1777,7 +1777,7 @@ Iterative solution of linear equations 9 0.659294 1 C pz 13 0.482310 1 C pz 28 0.459507 3 H s 31 0.459507 4 H s 34 0.459507 5 H s 22 -0.290105 2 F pz - + Vector 25 Occ=0.000000D+00 E= 2.175485D+00 MO Center= 2.4D-06, 2.4D-06, 9.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1787,27 +1787,27 @@ Iterative solution of linear equations 27 -0.868762 3 H s 30 -0.868758 4 H s 33 -0.868758 5 H s 23 0.470972 2 F s 9 -0.381038 1 C pz 5 0.323847 1 C pz - + Vector 26 Occ=0.000000D+00 E= 2.192216D+00 MO Center= 3.7D-01, 3.7D-01, 9.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.771792 3 H s 27 -1.158646 3 H s - 29 -0.977705 3 H s 31 -0.885737 4 H s - 34 -0.886064 5 H s 30 0.579219 4 H s - 33 0.579433 5 H s 7 -0.495217 1 C px - 8 -0.495112 1 C py 32 0.488763 4 H s - + 29 -0.977705 3 H s 31 -0.885800 4 H s + 34 -0.886001 5 H s 30 0.579260 4 H s + 33 0.579392 5 H s 7 -0.495197 1 C px + 8 -0.495132 1 C py 32 0.488798 4 H s + Vector 27 Occ=0.000000D+00 E= 2.192216D+00 MO Center= -3.7D-01, -3.7D-01, 9.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.534514 4 H s 34 -1.534325 5 H s - 30 -1.003480 4 H s 33 1.003357 5 H s - 32 -0.846770 4 H s 35 0.846666 5 H s - 7 -0.495112 1 C px 8 0.495217 1 C py - 3 0.348669 1 C px 4 -0.348743 1 C py - + 31 1.534478 4 H s 34 -1.534361 5 H s + 30 -1.003457 4 H s 33 1.003381 5 H s + 32 -0.846750 4 H s 35 0.846686 5 H s + 7 -0.495132 1 C px 8 0.495197 1 C py + 3 0.348683 1 C px 4 -0.348729 1 C py + Vector 28 Occ=0.000000D+00 E= 2.769103D+00 MO Center= -2.8D-10, -2.8D-10, 7.4D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1817,49 +1817,49 @@ Iterative solution of linear equations 28 0.420580 3 H s 31 0.420581 4 H s 34 0.420581 5 H s 26 0.295160 2 F pz 27 -0.282186 3 H s 30 -0.282186 4 H s - + Vector 29 Occ=0.000000D+00 E= 2.830900D+00 MO Center= 1.1D-02, 1.1D-02, 6.3D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.131253 1 C px 8 -1.131257 1 C py - 3 -0.890491 1 C px 4 0.890494 1 C py - 11 -0.778024 1 C px 12 0.778027 1 C py - 30 -0.530934 4 H s 33 0.530933 5 H s - 31 0.415783 4 H s 34 -0.415782 5 H s - + 7 1.131257 1 C px 8 -1.131253 1 C py + 3 -0.890494 1 C px 4 0.890491 1 C py + 11 -0.778027 1 C px 12 0.778024 1 C py + 30 -0.530933 4 H s 33 0.530934 5 H s + 31 0.415782 4 H s 34 -0.415783 5 H s + Vector 30 Occ=0.000000D+00 E= 2.830900D+00 MO Center= -1.1D-02, -1.1D-02, 6.3D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.131257 1 C px 8 1.131253 1 C py - 3 -0.890494 1 C px 4 -0.890491 1 C py - 11 -0.778027 1 C px 12 -0.778025 1 C py + 7 1.131253 1 C px 8 1.131257 1 C py + 3 -0.890491 1 C px 4 -0.890494 1 C py + 11 -0.778024 1 C px 12 -0.778027 1 C py 27 -0.613069 3 H s 28 0.480104 3 H s - 29 0.422137 3 H s 30 0.306534 4 H s - + 29 0.422137 3 H s 30 0.306536 4 H s + Vector 31 Occ=0.000000D+00 E= 6.093813D+00 MO Center= -1.7D-03, -1.7D-03, -7.5D-01, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.999390 2 F px 21 0.999390 2 F py - 16 -0.884482 2 F px 17 -0.884482 2 F py - 24 -0.446567 2 F px 25 -0.446567 2 F py - 11 0.195127 1 C px 12 0.195127 1 C py + 20 0.999394 2 F px 21 0.999386 2 F py + 16 -0.884485 2 F px 17 -0.884479 2 F py + 24 -0.446569 2 F px 25 -0.446566 2 F py + 11 0.195128 1 C px 12 0.195126 1 C py 28 -0.090478 3 H s 29 -0.074164 3 H s - + Vector 32 Occ=0.000000D+00 E= 6.093813D+00 MO Center= 1.7D-03, 1.7D-03, -7.5D-01, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.999390 2 F px 21 -0.999390 2 F py - 16 -0.884482 2 F px 17 0.884482 2 F py - 24 -0.446567 2 F px 25 0.446567 2 F py - 11 0.195127 1 C px 12 -0.195127 1 C py + 20 0.999386 2 F px 21 -0.999394 2 F py + 16 -0.884479 2 F px 17 0.884485 2 F py + 24 -0.446566 2 F px 25 0.446569 2 F py + 11 0.195126 1 C px 12 -0.195128 1 C py 31 -0.078356 4 H s 34 0.078356 5 H s - + Vector 33 Occ=0.000000D+00 E= 6.108952D+00 - MO Center= -9.2D-08, -9.2D-08, -7.9D-01, r^2= 3.7D-01 + MO Center= -8.5D-08, -8.5D-08, -7.9D-01, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.446771 2 F pz 18 -1.256540 2 F pz @@ -1867,7 +1867,7 @@ Iterative solution of linear equations 10 0.321590 1 C s 13 -0.179105 1 C pz 19 0.158258 2 F s 9 0.084464 1 C pz 5 -0.075311 1 C pz 29 -0.029693 3 H s - + Vector 34 Occ=0.000000D+00 E= 2.330025D+01 MO Center= -2.4D-10, -2.4D-10, 6.3D-01, r^2= 9.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1877,7 +1877,7 @@ Iterative solution of linear equations 29 0.100368 3 H s 32 0.100368 4 H s 35 0.100368 5 H s 13 -0.047313 1 C pz 26 -0.028808 2 F pz - + Vector 35 Occ=0.000000D+00 E= 6.672694D+01 MO Center= -1.8D-11, -1.8D-11, -7.5D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1887,7 +1887,7 @@ Iterative solution of linear equations 10 0.167139 1 C s 26 -0.072377 2 F pz 13 -0.048841 1 C pz 28 -0.033142 3 H s 31 -0.033142 4 H s 34 -0.033142 5 H s - + alpha - beta orbital overlaps ----------------------------- @@ -1916,36 +1916,36 @@ Iterative solution of linear equations Expectation value of S2: -------------------------- = -0.0000 (Exact = 0.0000) - + center of mass -------------- - x = -0.00000000 y = 0.00000000 z = -0.20412880 + x = -0.00000000 y = -0.00000000 z = -0.20412880 moments of inertia (a.u.) ------------------ 70.047499012709 -0.000000000000 0.000000000000 -0.000000000000 70.047499012709 0.000000000000 0.000000000000 0.000000000000 11.406608960443 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 -0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 -0.000000 1 0 0 1 0.852696 0.426348 0.426348 0.000000 - + 2 2 0 0 -8.785226 -7.222124 -7.222124 5.659023 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 -0.000000 2 0 2 0 -8.785226 -7.222124 -7.222124 5.659023 2 0 1 1 -0.000000 -0.000000 -0.000000 -0.000000 2 0 0 2 -9.357894 -23.186881 -23.186881 37.015869 - + ----------------------------------- Indirect Spin-Spin Coupling Tensors @@ -1958,8 +1958,8 @@ Iterative solution of linear equations NWChem CPHF Module ------------------ - - + + scftype = UHF nalpha = 9 nbeta = 9 @@ -1970,7 +1970,7 @@ Iterative solution of linear equations max iterations = 50 max subspace = 260 - SCF residual: 8.363282547848505E-006 + SCF residual: 8.3636184310135232E-006 Iterative solution of linear equations @@ -1979,16 +1979,16 @@ Iterative solution of linear equations Maximum subspace 260 Iterations 50 Convergence 1.0D-04 - Start time 3.3 + Start time 14.5 iter nsub residual time ---- ------ -------- --------- - 1 26 3.49D+01 4.7 - 2 52 1.93D+00 6.1 - 3 78 7.25D-02 7.4 - 4 104 2.73D-03 8.8 - 5 130 3.84D-05 10.2 + 1 26 3.49D+01 24.2 + 2 52 1.93D+00 34.0 + 3 78 7.25D-02 43.8 + 4 104 2.73D-03 53.6 + 5 130 3.84D-05 63.3 ---------------------------------------------- Calculating Paramagnetic Spin-Orbit Responses @@ -1996,8 +1996,8 @@ Iterative solution of linear equations NWChem CPHF Module ------------------ - - + + scftype = UHF nalpha = 9 nbeta = 9 @@ -2008,7 +2008,7 @@ Iterative solution of linear equations max iterations = 50 max subspace = 60 - SCF residual: 8.363282551645212E-006 + SCF residual: 8.3636184310135232E-006 Iterative solution of linear equations @@ -2017,15 +2017,15 @@ Iterative solution of linear equations Maximum subspace 60 Iterations 50 Convergence 1.0D-04 - Start time 10.4 + Start time 63.9 iter nsub residual time ---- ------ -------- --------- - 1 6 2.33D+00 10.7 - 2 12 1.96D-01 11.1 - 3 18 6.16D-03 11.5 - 4 24 9.02D-05 11.9 + 1 6 2.33D+00 66.6 + 2 12 1.96D-01 69.2 + 3 18 6.16D-03 71.9 + 4 24 9.02D-05 74.5 ---------------------------------- Indirect Spin-Spin Tensors (in Hz) @@ -2124,85 +2124,82 @@ Iterative solution of linear equations - Task times cpu: 9.3s wall: 9.3s - - + Task times cpu: 63.6s wall: 63.7s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 4810 4810 1.12e+06 1.32e+05 1.21e+06 5729 0 1427 +number of processes/call 6.96e+12 4.99e+12 -6.27e+12 0.00e+00 0.00e+00 +bytes total: 1.26e+09 9.33e+07 1.44e+09 9.80e+03 0.00e+00 1.14e+04 +bytes remote: 5.81e+08 1.65e+07 9.28e+08 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 3907320 bytes + MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +heap block 'gridpts', handle 106, address 0x561345064738: + type of elements: double precision + number of elements: 83432410 + address of client space: 0x5613450647c0 + index for client space: 11780435 + total number of bytes: 667459424 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 0 0 - maximum number of blocks 25 65 - current total bytes 0 0 - maximum total bytes 1097752 22512808 - maximum total K-bytes 1098 22513 - maximum total M-bytes 2 23 - - + current number of blocks 1 0 + maximum number of blocks 26 57 + current total bytes 667459424 0 + maximum total bytes 670916616 22512760 + maximum total K-bytes 670917 22513 + maximum total M-bytes 671 23 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, - V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, - J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, - J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, - C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, - K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, - J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, - V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, - B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, - S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, - A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, - D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, - J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, - A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, - R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, - D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, - V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, - A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, - D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, - A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, - and R. J. Harrison - "NWChem: Past, present, and future - J. Chem. Phys. 152, 184102 (2020) - doi:10.1063/5.0004997 - + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, - N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, - J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, - A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, - S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, - V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, - J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, - A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, - D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, - A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, - M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, - J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, - J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, - M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, - J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, - R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, - K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, + Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, + J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, + P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, + D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, + J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 11.9s wall: 11.9s + Total times cpu: 74.5s wall: 74.6s diff --git a/QA/tests/tddft_ac_co/tddft_ac_co.out b/QA/tests/tddft_ac_co/tddft_ac_co.out index a6affcfb18..f0cb9bbcec 100644 --- a/QA/tests/tddft_ac_co/tddft_ac_co.out +++ b/QA/tests/tddft_ac_co/tddft_ac_co.out @@ -1,6 +1,5 @@ - argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/tddft_ac_co/tddft_ac_co.nw - NWChem w/ OpenMP: maximum threads = 1 - + argument 1 = tddft_ac_co.nw + ============================== echo of input deck ============================== @@ -49,26 +48,26 @@ task tddft energy - - - Northwest Computational Chemistry Package (NWChem) 7.3.1 - -------------------------------------------------------- - - + + + Northwest Computational Chemistry Package (NWChem) 6.5 + ------------------------------------------------------ + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2025 + + Copyright (c) 1994-2014 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -84,17 +83,16 @@ task tddft energy Job information --------------- - hostname = mica - program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem - date = Mon Jan 26 16:54:23 2026 + hostname = orion + program = ../../../bin/LINUX64/nwchem + date = Sat Aug 30 22:29:40 2014 - compiled = Mon_Jan_26_16:08:21_2026 - source = /data/edo/nwchem/nwchem_libstdcpp-error - nwchem branch = 7.3.1 - nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 - ga revision = 5.9.2 - use scalapack = T - input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/tddft_ac_co/tddft_ac_co.nw + compiled = Sat_Aug_30_06:49:11_2014 + source = /home/niri/nwchem/nwchem-6.5 + nwchem branch = 6.5 + nwchem revision = 26025 + ga revision = 10501 + input = tddft_ac_co.nw prefix = tddft_ac_co. data base = ./tddft_ac_co.db status = startup @@ -106,58 +104,56 @@ task tddft energy Memory information ------------------ - heap = 26214398 doubles = 200.0 Mbytes - stack = 26214395 doubles = 200.0 Mbytes - global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857593 doubles = 800.0 Mbytes + heap = 13107196 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428797 doubles = 400.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Turning off AUTOSYM since SYMMETRY directive was detected! - + ------ auto-z ------ - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 -0.48355714 2 C 6.0000 0.00000000 0.00000000 0.64474286 - + Atomic Mass ----------- - + O 15.994910 C 12.000000 - + Effective nuclear repulsion energy (a.u.) 22.5121935230 @@ -166,38 +162,38 @@ task tddft energy X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.12830 - - + + XYZ format geometry ------------------- 2 geometry O 0.00000000 0.00000000 -0.48355714 C 0.00000000 0.00000000 0.64474286 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -210,6 +206,9 @@ task tddft energy + library name resolved from: environment + library file name is: + Basis "ao basis" -> "" (spherical) ----- C (Carbon) @@ -224,7 +223,7 @@ task tddft energy 1 S 7.49500000E+00 0.448564 1 S 2.79700000E+00 0.285074 1 S 5.21500000E-01 0.015204 - + 2 S 6.66500000E+03 -0.000146 2 S 1.00000000E+03 -0.001154 2 S 2.28000000E+02 -0.005725 @@ -233,23 +232,23 @@ task tddft energy 2 S 7.49500000E+00 -0.149981 2 S 2.79700000E+00 -0.127262 2 S 5.21500000E-01 0.544529 - + 3 S 1.59600000E-01 1.000000 - + 4 S 4.69000000E-02 1.000000 - + 5 P 9.43900000E+00 0.038109 5 P 2.00200000E+00 0.209480 5 P 5.45600000E-01 0.508557 - + 6 P 1.51700000E-01 1.000000 - + 7 P 4.04100000E-02 1.000000 - + 8 D 5.50000000E-01 1.000000 - + 9 D 1.51000000E-01 1.000000 - + O (Oxygen) ---------- Exponent Coefficients @@ -262,7 +261,7 @@ task tddft energy 1 S 1.32700000E+01 0.448719 1 S 5.02500000E+00 0.270952 1 S 1.01300000E+00 0.015458 - + 2 S 1.17200000E+04 -0.000160 2 S 1.75900000E+03 -0.001263 2 S 4.00800000E+02 -0.006267 @@ -271,23 +270,23 @@ task tddft energy 2 S 1.32700000E+01 -0.165411 2 S 5.02500000E+00 -0.116955 2 S 1.01300000E+00 0.557368 - + 3 S 3.02300000E-01 1.000000 - + 4 S 7.89600000E-02 1.000000 - + 5 P 1.77000000E+01 0.043018 5 P 3.85400000E+00 0.228913 5 P 1.04600000E+00 0.508728 - + 6 P 2.75300000E-01 1.000000 - + 7 P 6.85600000E-02 1.000000 - + 8 D 1.18500000E+00 1.000000 - + 9 D 3.32000000E-01 1.000000 - + Summary of "ao basis" -> "" (spherical) @@ -298,11 +297,11 @@ task tddft energy O aug-cc-pVDZ 9 23 4s3p2d - + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -315,14 +314,14 @@ task tddft energy Symmetry analysis of basis -------------------------- - + a1 22 a2 4 b1 10 b2 10 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -334,20 +333,20 @@ task tddft energy Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 + Maximum number of iterations: 30 AO basis - number of functions: 46 number of shells: 18 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- Slater Exchange Functional 1.000 local VWN V Correlation Functional 1.000 local - + Casida-Salahub correction with a shift 0.183700 au - + Grid Information ---------------- Grid used for XC integration: medium @@ -356,40 +355,40 @@ task tddft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 9.0 434 - C 0.70 49 9.0 434 + C 0.70 49 8.0 434 Grid pruning is: on Number of quadrature shells: 98 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters + dE off: 2 iters 30 iters 30 iters + - Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 + - Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -112.43383664 - + Non-variational initial energy ------------------------------ @@ -398,36 +397,35 @@ task tddft energy 2-e energy = 62.175259 HOMO = -0.391857 LUMO = 0.019273 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - - 1 a1 2 a1 3 a1 4 a1 5 b1 - 6 b2 7 a1 8 b2 9 b1 10 a1 - 11 a1 12 b2 13 b1 14 a1 15 b2 + + 1 a1 2 a1 3 a1 4 a1 5 b2 + 6 b1 7 a1 8 b1 9 b2 10 a1 + 11 a1 12 b1 13 b2 14 a1 15 b2 16 b1 17 a1 - - Time after variat. SCF: 0.4 - Time prior to 1st pass: 0.4 - Local filesystem for scratch_dir + + Time after variat. SCF: 0.3 + Time prior to 1st pass: 0.3 Integral file = ./tddft_ac_co.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 591281 + Max. records in memory = 3 Max. records in file = 16991 No. of bits per label = 8 No. of bits per value = 64 @@ -436,533 +434,267 @@ task tddft energy File balance: exchanges= 0 moved= 0 time= 0.0 - Local filesystem for scratch_dir Grid_pts file = ./tddft_ac_co.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 3153247 - - - !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + Max. records in memory = 5 Max. recs in file = 90615 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.89 25888822 - Stack Space remaining (MW): 26.21 26214028 + Heap Space remaining (MW): 12.85 12847132 + Stack Space remaining (MW): 13.11 13106836 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -112.3719552578 -1.35D+02 2.73D-02 5.59D-01 0.7 - - !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -112.0002966540 3.72D-01 1.80D-02 4.66D+00 0.9 - - !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 3 -112.4292761750 -4.29D-01 1.57D-03 2.85D-02 1.1 - - !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 4 -112.4302552871 -9.79D-04 6.77D-04 2.53D-03 1.3 - - !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 5 -112.4315076282 -1.25D-03 1.03D-04 2.00D-05 1.5 - - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - + d= 0,ls=0.0,diis 1 -112.3719555370 -1.35D+02 2.73D-02 5.58D-01 0.6 + d= 0,ls=0.0,diis 2 -112.0024140653 3.70D-01 1.79D-02 4.64D+00 0.7 + d= 0,ls=0.0,diis 3 -112.4292512274 -4.27D-01 1.57D-03 2.86D-02 0.8 + d= 0,ls=0.0,diis 4 -112.4302312876 -9.80D-04 6.76D-04 2.52D-03 0.9 + d= 0,ls=0.0,diis 5 -112.4314910464 -1.26D-03 1.06D-04 1.96D-05 1.0 Resetting Diis - d= 0,ls=0.0,diis 6 -112.4314477694 5.99D-05 1.34D-05 1.32D-06 1.7 - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 7 -112.4314434581 4.31D-06 8.64D-06 6.53D-08 1.9 - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 8 -112.4314364054 7.05D-06 6.38D-06 6.95D-07 2.1 - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 9 -112.4314412510 -4.85D-06 3.54D-07 7.45D-10 2.3 - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 10 -112.4314416273 -3.76D-07 5.43D-08 1.94D-11 2.5 + d= 0,ls=0.0,diis 6 -112.4314324140 5.86D-05 1.43D-05 1.20D-06 1.2 + d= 0,ls=0.0,diis 7 -112.4314286124 3.80D-06 8.06D-06 5.59D-08 1.3 + d= 0,ls=0.0,diis 8 -112.4314220057 6.61D-06 5.90D-06 5.91D-07 1.4 + d= 0,ls=0.0,diis 9 -112.4314265424 -4.54D-06 3.34D-07 6.38D-10 1.5 + d= 0,ls=0.0,diis 10 -112.4314268917 -3.49D-07 5.10D-08 1.57D-11 1.6 - Total DFT energy = -112.431441627323 - One electron energy = -197.979049995484 - Coulomb energy = 75.984664155558 - Exchange-Corr. energy = -12.949249310383 + Total DFT energy = -112.431426891666 + One electron energy = -197.978592226057 + Coulomb energy = 75.984182836852 + Exchange-Corr. energy = -12.949211025447 Nuclear repulsion energy = 22.512193522986 - Numeric. integr. density = 14.000000295625 + Numeric. integr. density = 14.000000555257 + + Total iterative time = 1.3s - Total iterative time = 2.1s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 5.0 5.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 - - + + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.892054D+01 Symmetry=a1 - MO Center= 5.5D-19, 5.8D-16, -4.8D-01, r^2= 1.5D-02 + + Vector 1 Occ=2.000000D+00 E=-1.892045D+01 Symmetry=a1 + MO Center= -2.1D-14, -8.9D-19, -4.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.007153 1 O s 3 -0.028678 1 O s - - Vector 2 Occ=2.000000D+00 E=-1.011768D+01 Symmetry=a1 - MO Center= -7.3D-18, 5.1D-15, 6.4D-01, r^2= 2.8D-02 + 1 1.007153 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.011789D+01 Symmetry=a1 + MO Center= -5.6D-14, -8.1D-19, 6.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.010431 2 C s 25 0.026053 2 C s - - Vector 3 Occ=2.000000D+00 E=-1.247153D+00 Symmetry=a1 - MO Center= -8.1D-16, 1.1D-13, -1.6D-01, r^2= 4.3D-01 + 24 1.010412 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.247122D+00 Symmetry=a1 + MO Center= 6.9D-11, 1.6D-17, -1.6D-01, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.413735 1 O s 3 0.333473 1 O s - 30 -0.230563 2 C pz 25 0.228115 2 C s - 7 0.179253 1 O pz 26 0.143789 2 C s - 4 -0.068922 1 O s 39 0.038837 2 C d 0 - 13 -0.027232 1 O pz 27 0.025074 2 C s - - Vector 4 Occ=2.000000D+00 E=-6.952648D-01 Symmetry=a1 - MO Center= 8.5D-17, -1.4D-11, -4.9D-01, r^2= 7.8D-01 + 2 0.413711 1 O s 3 0.333524 1 O s + 30 -0.230554 2 C pz 25 0.228009 2 C s + 7 0.179279 1 O pz + + Vector 4 Occ=2.000000D+00 E=-6.951882D-01 Symmetry=a1 + MO Center= -1.4D-10, 1.3D-16, -4.9D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.488644 1 O pz 3 -0.434514 1 O s - 26 0.308269 2 C s 25 0.287449 2 C s - 2 -0.239624 1 O s 10 0.192626 1 O pz - 4 -0.187502 1 O s 30 -0.131715 2 C pz - 27 0.061663 2 C s 33 -0.027129 2 C pz - - Vector 5 Occ=2.000000D+00 E=-6.214457D-01 Symmetry=b1 - MO Center= 8.5D-16, -9.0D-30, -1.8D-01, r^2= 8.0D-01 + 7 0.488650 1 O pz 3 -0.434416 1 O s + 26 0.308250 2 C s 25 0.287323 2 C s + 2 -0.239630 1 O s 10 0.192721 1 O pz + 4 -0.187450 1 O s + + Vector 5 Occ=2.000000D+00 E=-6.213805D-01 Symmetry=b2 + MO Center= -1.1D-26, -6.0D-17, -1.8D-01, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.558712 1 O px 28 0.329324 2 C px - 8 0.317342 1 O px 31 0.119691 2 C px - 40 0.048352 2 C d 1 11 0.035551 1 O px - - Vector 6 Occ=2.000000D+00 E=-6.214457D-01 Symmetry=b2 - MO Center= -4.9D-32, -8.9D-14, -1.8D-01, r^2= 8.0D-01 + 6 0.558734 1 O py 29 0.329145 2 C py + 9 0.317420 1 O py + + Vector 6 Occ=2.000000D+00 E=-6.213805D-01 Symmetry=b1 + MO Center= -7.7D-12, -4.2D-26, -1.8D-01, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.558712 1 O py 29 0.329324 2 C py - 9 0.317342 1 O py 32 0.119691 2 C py - 38 -0.048352 2 C d -1 12 0.035551 1 O py - - Vector 7 Occ=2.000000D+00 E=-5.066910D-01 Symmetry=a1 - MO Center= -2.8D-16, -2.4D-11, 8.7D-01, r^2= 1.1D+00 + 5 0.558734 1 O px 28 0.329145 2 C px + 8 0.317420 1 O px + + Vector 7 Occ=2.000000D+00 E=-5.067600D-01 Symmetry=a1 + MO Center= 5.9D-10, 2.3D-17, 8.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.458089 2 C pz 26 0.421253 2 C s - 7 -0.276697 1 O pz 25 0.252927 2 C s - 33 0.198372 2 C pz 4 0.164545 1 O s - 10 -0.068325 1 O pz 2 -0.049706 1 O s - 39 -0.041838 2 C d 0 3 0.039042 1 O s - - Vector 8 Occ=0.000000D+00 E=-2.551728D-01 Symmetry=b1 - MO Center= 1.5D-16, 1.2D-13, 4.5D-01, r^2= 1.5D+00 + 30 0.458267 2 C pz 26 0.420955 2 C s + 7 -0.276637 1 O pz 25 0.252808 2 C s + 33 0.198493 2 C pz 4 0.164792 1 O s + + Vector 8 Occ=0.000000D+00 E=-2.550514D-01 Symmetry=b2 + MO Center= -7.1D-11, 1.9D-16, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.575869 2 C px 31 0.550789 2 C px - 5 -0.411549 1 O px 8 -0.357959 1 O px - 11 -0.196146 1 O px 34 0.185025 2 C px - - Vector 9 Occ=0.000000D+00 E=-2.551728D-01 Symmetry=b2 - MO Center= 3.6D-18, 2.3D-11, 4.5D-01, r^2= 1.5D+00 + 29 0.575543 2 C py 32 0.551020 2 C py + 6 -0.411477 1 O py 9 -0.357847 1 O py + 12 -0.196183 1 O py 35 0.185230 2 C py + + Vector 9 Occ=0.000000D+00 E=-2.550514D-01 Symmetry=b1 + MO Center= -6.2D-10, 4.1D-18, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.575869 2 C py 32 0.550789 2 C py - 6 -0.411549 1 O py 9 -0.357959 1 O py - 12 -0.196146 1 O py 35 0.185025 2 C py - - Vector 10 Occ=0.000000D+00 E=-1.224495D-01 Symmetry=a1 - MO Center= -2.9D-17, -6.7D-10, -6.1D-01, r^2= 6.6D+00 + 28 0.575543 2 C px 31 0.551020 2 C px + 5 -0.411477 1 O px 8 -0.357847 1 O px + 11 -0.196183 1 O px 34 0.185230 2 C px + + Vector 10 Occ=0.000000D+00 E=-1.224548D-01 Symmetry=a1 + MO Center= 2.8D-22, -2.8D-16, -6.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.875351 2 C s 4 -1.025543 1 O s - 36 -0.584845 2 C pz 3 -0.466036 1 O s - 33 -0.417914 2 C pz 13 -0.356017 1 O pz - 30 -0.144584 2 C pz 2 -0.119092 1 O s - 25 -0.104502 2 C s 7 0.072896 1 O pz - - Vector 11 Occ=0.000000D+00 E=-8.126477D-02 Symmetry=a1 - MO Center= -2.1D-16, -3.2D-09, 1.9D+00, r^2= 6.8D+00 + 27 1.875582 2 C s 4 -1.025749 1 O s + 36 -0.584791 2 C pz 3 -0.466128 1 O s + 33 -0.418035 2 C pz 13 -0.355858 1 O pz + + Vector 11 Occ=0.000000D+00 E=-8.128780D-02 Symmetry=a1 + MO Center= -4.3D-22, 8.0D-17, 1.9D+00, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.915443 2 C s 36 0.858208 2 C pz - 26 -0.366440 2 C s 4 -0.326918 1 O s - 25 -0.147547 2 C s 33 -0.137654 2 C pz - 3 0.107354 1 O s 30 -0.098552 2 C pz - 2 0.083626 1 O s 13 -0.066414 1 O pz - - Vector 12 Occ=0.000000D+00 E=-7.615087D-02 Symmetry=b1 - MO Center= 2.9D-16, 1.0D-12, 3.0D-01, r^2= 8.7D+00 + 27 0.915033 2 C s 36 0.858462 2 C pz + 26 -0.366290 2 C s 4 -0.326662 1 O s + + Vector 12 Occ=0.000000D+00 E=-7.613261D-02 Symmetry=b2 + MO Center= 3.1D-09, -4.9D-16, 3.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.877712 2 C px 11 0.275968 1 O px - 28 -0.272598 2 C px 31 -0.255563 2 C px - 5 -0.055941 1 O px - - Vector 13 Occ=0.000000D+00 E=-7.615086D-02 Symmetry=b2 - MO Center= -2.7D-18, 3.4D-09, 3.0D-01, r^2= 8.7D+00 + 35 0.877612 2 C py 12 0.276211 1 O py + 29 -0.272637 2 C py 32 -0.255958 2 C py + + Vector 13 Occ=0.000000D+00 E=-7.613235D-02 Symmetry=b1 + MO Center= -2.7D-10, -1.5D-19, 3.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.877712 2 C py 12 0.275968 1 O py - 29 -0.272598 2 C py 32 -0.255564 2 C py - 6 -0.055941 1 O py - - Vector 14 Occ=0.000000D+00 E=-1.012350D-02 Symmetry=a1 - MO Center= -2.0D-18, -2.4D-11, -6.4D-01, r^2= 7.2D+00 + 34 0.877609 2 C px 11 0.276214 1 O px + 28 -0.272637 2 C px 31 -0.255958 2 C px + + Vector 14 Occ=0.000000D+00 E=-1.012222D-02 Symmetry=a1 + MO Center= -5.3D-22, -1.4D-16, -6.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.881357 1 O pz 26 -0.941777 2 C s - 36 -0.769028 2 C pz 4 0.587075 1 O s - 27 -0.362545 2 C s 33 -0.242446 2 C pz - 7 -0.136222 1 O pz 25 -0.064682 2 C s - 3 -0.062295 1 O s 10 -0.059396 1 O pz - - Vector 15 Occ=0.000000D+00 E= 2.096271D-02 Symmetry=b1 - MO Center= -5.8D-18, 1.6D-28, 1.8D-01, r^2= 9.7D+00 + 13 1.881312 1 O pz 26 -0.941692 2 C s + 36 -0.768669 2 C pz 4 0.587076 1 O s + 27 -0.362575 2 C s 33 -0.242564 2 C pz + + Vector 15 Occ=0.000000D+00 E= 2.098089D-02 Symmetry=b2 + MO Center= 9.7D-25, -1.8D-19, 1.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.018198 1 O px 34 -1.568308 2 C px - 5 -0.237020 1 O px 31 -0.216778 2 C px - 8 -0.175681 1 O px 45 -0.101359 2 C d 1 - 28 0.087490 2 C px 22 -0.048306 1 O d 1 - - Vector 16 Occ=0.000000D+00 E= 2.096272D-02 Symmetry=b2 - MO Center= -4.8D-20, -3.8D-10, 1.8D-01, r^2= 9.7D+00 + 12 2.018085 1 O py 35 -1.568339 2 C py + 6 -0.237044 1 O py 32 -0.216584 2 C py + 9 -0.175777 1 O py + + Vector 16 Occ=0.000000D+00 E= 2.098099D-02 Symmetry=b1 + MO Center= -1.3D-10, -6.6D-25, 1.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 2.018198 1 O py 35 -1.568308 2 C py - 6 -0.237020 1 O py 32 -0.216778 2 C py - 9 -0.175681 1 O py 43 0.101359 2 C d -1 - 29 0.087490 2 C py 20 0.048306 1 O d -1 - - Vector 17 Occ=0.000000D+00 E= 8.722529D-02 Symmetry=a1 - MO Center= 4.7D-18, 5.7D-10, -3.5D-01, r^2= 1.0D+01 + 11 2.018085 1 O px 34 -1.568340 2 C px + 5 -0.237044 1 O px 31 -0.216584 2 C px + 8 -0.175777 1 O px + + Vector 17 Occ=0.000000D+00 E= 8.721868D-02 Symmetry=a1 + MO Center= 5.6D-22, 3.8D-16, -3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 6.031049 1 O s 27 -3.894261 2 C s - 36 1.945781 2 C pz 26 -1.560547 2 C s - 33 0.716239 2 C pz 44 -0.504358 2 C d 0 - 13 0.458492 1 O pz 10 0.397843 1 O pz - 2 -0.222702 1 O s 3 -0.101044 1 O s - - Vector 18 Occ=0.000000D+00 E= 1.109687D-01 Symmetry=a2 - MO Center= -8.8D-16, -1.3D-13, 5.9D-01, r^2= 3.2D+00 + 4 6.030039 1 O s 27 -3.893769 2 C s + 36 1.945837 2 C pz 26 -1.559753 2 C s + 33 0.715937 2 C pz 44 -0.504493 2 C d 0 + 13 0.457991 1 O pz 10 0.397667 1 O pz + 2 -0.222698 1 O s + + Vector 18 Occ=0.000000D+00 E= 1.109573D-01 Symmetry=a1 + MO Center= -4.9D-09, 3.3D-16, 5.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.954000 2 C d -2 19 0.062044 1 O d -2 - - Vector 19 Occ=0.000000D+00 E= 1.109689D-01 Symmetry=a1 - MO Center= 2.8D-16, 9.7D-13, 5.9D-01, r^2= 3.2D+00 + 46 0.953999 2 C d 2 + + Vector 19 Occ=0.000000D+00 E= 1.109583D-01 Symmetry=a2 + MO Center= -4.7D-09, -3.6D-16, 5.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 0.954002 2 C d 2 23 0.062042 1 O d 2 - - Vector 20 Occ=0.000000D+00 E= 2.003394D-01 Symmetry=a1 - MO Center= 8.2D-18, 5.5D-11, 7.9D-01, r^2= 5.3D+00 + 42 0.954000 2 C d -2 + + Vector 20 Occ=0.000000D+00 E= 2.003092D-01 Symmetry=a1 + MO Center= -2.1D-21, -7.4D-17, 7.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.381686 1 O s 26 -2.637115 2 C s - 27 -2.325041 2 C s 13 1.711051 1 O pz - 33 1.460844 2 C pz 10 0.750966 1 O pz - 44 0.700318 2 C d 0 7 0.305018 1 O pz - 25 -0.204425 2 C s 36 -0.144674 2 C pz - - Vector 21 Occ=0.000000D+00 E= 2.667860D-01 Symmetry=b1 - MO Center= -4.5D-16, -6.3D-13, 1.2D+00, r^2= 4.1D+00 + 4 4.383268 1 O s 26 -2.637813 2 C s + 27 -2.326019 2 C s 13 1.711456 1 O pz + 33 1.461306 2 C pz 10 0.751043 1 O pz + 44 0.700225 2 C d 0 7 0.304917 1 O pz + 25 -0.204402 2 C s + + Vector 21 Occ=0.000000D+00 E= 2.667489D-01 Symmetry=b2 + MO Center= 3.1D-10, 2.2D-15, 1.2D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.440667 2 C d 1 11 -1.038213 1 O px - 34 0.909049 2 C px 8 -0.619204 1 O px - 28 0.341798 2 C px 5 -0.161282 1 O px - 31 0.144053 2 C px 22 -0.030582 1 O d 1 - - Vector 22 Occ=0.000000D+00 E= 2.667860D-01 Symmetry=b2 - MO Center= -1.9D-16, -2.7D-08, 1.2D+00, r^2= 4.1D+00 + 43 1.441264 2 C d -1 12 1.038974 1 O py + 35 -0.909032 2 C py 9 0.619717 1 O py + 29 -0.341356 2 C py 6 0.161350 1 O py + + Vector 22 Occ=0.000000D+00 E= 2.667489D-01 Symmetry=b1 + MO Center= 1.5D-09, -2.6D-17, 1.2D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 1.440667 2 C d -1 12 1.038213 1 O py - 35 -0.909049 2 C py 9 0.619204 1 O py - 29 -0.341798 2 C py 6 0.161282 1 O py - 32 -0.144053 2 C py 20 -0.030582 1 O d -1 - - Vector 23 Occ=0.000000D+00 E= 3.589572D-01 Symmetry=b1 - MO Center= -2.9D-16, 1.7D-12, 6.9D-02, r^2= 3.9D+00 + 45 1.441265 2 C d 1 11 -1.038975 1 O px + 34 0.909032 2 C px 8 -0.619718 1 O px + 28 0.341356 2 C px 5 -0.161350 1 O px + + Vector 23 Occ=0.000000D+00 E= 3.590784D-01 Symmetry=b2 + MO Center= 1.2D-09, -6.9D-15, 7.0D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 2.119332 2 C px 11 -1.098349 1 O px - 45 0.930624 2 C d 1 28 -0.772239 2 C px - 8 -0.683924 1 O px 22 0.365500 1 O d 1 - 40 0.083507 2 C d 1 5 -0.074444 1 O px - - Vector 24 Occ=0.000000D+00 E= 3.589572D-01 Symmetry=b2 - MO Center= 7.1D-16, 1.3D-11, 6.9D-02, r^2= 3.9D+00 + 32 2.119276 2 C py 12 -1.097890 1 O py + 43 -0.929793 2 C d -1 29 -0.772524 2 C py + 9 -0.683575 1 O py 20 -0.365784 1 O d -1 + + Vector 24 Occ=0.000000D+00 E= 3.590784D-01 Symmetry=b1 + MO Center= 3.8D-09, 3.8D-16, 7.0D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.119332 2 C py 12 -1.098349 1 O py - 43 -0.930624 2 C d -1 29 -0.772239 2 C py - 9 -0.683924 1 O py 20 -0.365500 1 O d -1 - 38 -0.083507 2 C d -1 6 -0.074444 1 O py - - Vector 25 Occ=0.000000D+00 E= 3.673387D-01 Symmetry=a1 - MO Center= 6.2D-16, 2.6D-08, 7.4D-01, r^2= 4.5D+00 + 31 2.119276 2 C px 11 -1.097890 1 O px + 45 0.929792 2 C d 1 28 -0.772524 2 C px + 8 -0.683575 1 O px 22 0.365784 1 O d 1 + + Vector 25 Occ=0.000000D+00 E= 3.672944D-01 Symmetry=a1 + MO Center= 2.2D-21, 4.5D-15, 7.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.626139 1 O s 33 3.600393 2 C pz - 3 3.019890 1 O s 26 -2.617061 2 C s - 27 -2.418704 2 C s 44 -1.654943 2 C d 0 - 10 0.572159 1 O pz 36 0.381388 2 C pz - 30 -0.373120 2 C pz 25 -0.229564 2 C s - - Vector 26 Occ=0.000000D+00 E= 4.838283D-01 Symmetry=a1 - MO Center= 8.8D-17, -8.9D-13, 7.5D-02, r^2= 2.9D+00 + 4 3.624341 1 O s 33 3.599610 2 C pz + 3 3.018871 1 O s 26 -2.615482 2 C s + 27 -2.417836 2 C s 44 -1.654312 2 C d 0 + 10 0.571613 1 O pz 36 0.380877 2 C pz + 30 -0.373742 2 C pz 25 -0.229530 2 C s + + Vector 26 Occ=0.000000D+00 E= 4.838530D-01 Symmetry=a1 + MO Center= 1.4D-21, 3.6D-16, 7.6D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.279338 1 O s 44 -1.084531 2 C d 0 - 13 -1.043629 1 O pz 30 0.735075 2 C pz - 33 0.708128 2 C pz 36 0.663726 2 C pz - 21 -0.564996 1 O d 0 27 -0.412338 2 C s - 10 0.386861 1 O pz 4 0.339622 1 O s - - Vector 27 Occ=0.000000D+00 E= 6.313332D-01 Symmetry=a2 - MO Center= 7.6D-17, 4.7D-13, -2.8D-01, r^2= 2.2D+00 + 3 1.282115 1 O s 44 -1.085806 2 C d 0 + 13 -1.042130 1 O pz 30 0.735321 2 C pz + 33 0.711413 2 C pz 36 0.664311 2 C pz + 21 -0.564518 1 O d 0 27 -0.415220 2 C s + 10 0.387805 1 O pz 4 0.345758 1 O s + + Vector 27 Occ=0.000000D+00 E= 6.313495D-01 Symmetry=a1 + MO Center= -1.0D-09, -3.1D-16, -2.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.126130 1 O d -2 42 -0.633494 2 C d -2 - 37 0.049193 2 C d -2 - - Vector 28 Occ=0.000000D+00 E= 6.313334D-01 Symmetry=a1 - MO Center= -4.4D-16, 1.2D-12, -2.8D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 1.126130 1 O d 2 46 -0.633491 2 C d 2 - 41 0.049191 2 C d 2 - - Vector 29 Occ=0.000000D+00 E= 6.334264D-01 Symmetry=a1 - MO Center= -3.9D-16, 9.3D-12, 3.8D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 3.889527 2 C s 4 -3.308666 1 O s - 13 -1.236601 1 O pz 27 1.159430 2 C s - 25 -0.894681 2 C s 3 -0.845847 1 O s - 33 -0.718250 2 C pz 21 -0.664615 1 O d 0 - 30 -0.610428 2 C pz 44 0.500888 2 C d 0 - - Vector 30 Occ=0.000000D+00 E= 7.383780D-01 Symmetry=b1 - MO Center= 1.0D-15, -1.6D-12, -7.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.044687 1 O px 22 -0.966848 1 O d 1 - 34 -0.547285 2 C px 8 -0.536380 1 O px - 5 0.472708 1 O px 28 -0.461364 2 C px - 45 -0.315916 2 C d 1 31 -0.256599 2 C px - 40 0.143736 2 C d 1 - - Vector 31 Occ=0.000000D+00 E= 7.383780D-01 Symmetry=b2 - MO Center= 9.2D-17, -4.3D-09, -7.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.044687 1 O py 20 0.966848 1 O d -1 - 35 -0.547285 2 C py 9 -0.536380 1 O py - 6 0.472708 1 O py 29 -0.461364 2 C py - 43 0.315916 2 C d -1 32 -0.256599 2 C py - 38 -0.143736 2 C d -1 - - Vector 32 Occ=0.000000D+00 E= 9.584357D-01 Symmetry=a1 - MO Center= -5.3D-16, 4.4D-09, -6.3D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 6.661741 1 O s 26 -6.502987 2 C s - 33 3.090726 2 C pz 27 -2.862690 2 C s - 10 2.782580 1 O pz 3 2.324314 1 O s - 13 1.009071 1 O pz 36 0.801185 2 C pz - 25 0.752088 2 C s 7 -0.703056 1 O pz - - Vector 33 Occ=0.000000D+00 E= 1.113806D+00 Symmetry=b1 - MO Center= 2.0D-16, 4.1D-13, 1.1D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 2.135834 1 O px 31 -1.333280 2 C px - 45 -1.216114 2 C d 1 22 -0.872185 1 O d 1 - 5 -0.857929 1 O px 28 -0.413839 2 C px - 11 0.378010 1 O px 40 0.199571 2 C d 1 - 34 -0.110398 2 C px 17 -0.030186 1 O d 1 - - Vector 34 Occ=0.000000D+00 E= 1.113806D+00 Symmetry=b2 - MO Center= -3.2D-18, -2.0D-10, 1.1D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 2.135834 1 O py 32 -1.333280 2 C py - 43 1.216114 2 C d -1 20 0.872185 1 O d -1 - 6 -0.857929 1 O py 29 -0.413839 2 C py - 12 0.378010 1 O py 38 -0.199571 2 C d -1 - 35 -0.110398 2 C py 15 0.030186 1 O d -1 - - Vector 35 Occ=0.000000D+00 E= 1.170865D+00 Symmetry=a2 - MO Center= 6.9D-17, 4.0D-13, 5.8D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.166919 2 C d -2 42 -0.496901 2 C d -2 - 19 -0.234846 1 O d -2 14 0.036045 1 O d -2 - - Vector 36 Occ=0.000000D+00 E= 1.170867D+00 Symmetry=a1 - MO Center= 4.7D-17, 4.4D-13, 5.8D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 1.166919 2 C d 2 46 -0.496901 2 C d 2 - 23 -0.234845 1 O d 2 18 0.036046 1 O d 2 - - Vector 37 Occ=0.000000D+00 E= 1.468103D+00 Symmetry=b1 - MO Center= 5.2D-17, -1.7D-12, 4.6D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.521450 1 O px 40 -1.469591 2 C d 1 - 22 -1.361071 1 O d 1 31 -1.253863 2 C px - 28 -0.544859 2 C px 34 0.171465 2 C px - 45 -0.155339 2 C d 1 11 0.118168 1 O px - 17 0.066924 1 O d 1 5 -0.028742 1 O px - - Vector 38 Occ=0.000000D+00 E= 1.468103D+00 Symmetry=b2 - MO Center= -7.8D-17, 2.1D-10, 4.6D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.521450 1 O py 38 1.469591 2 C d -1 - 20 1.361071 1 O d -1 32 -1.253863 2 C py - 29 -0.544859 2 C py 35 0.171465 2 C py - 43 0.155339 2 C d -1 12 0.118168 1 O py - 15 -0.066924 1 O d -1 6 -0.028742 1 O py - - Vector 39 Occ=0.000000D+00 E= 1.638162D+00 Symmetry=a1 - MO Center= 1.1D-16, 2.0D-10, 2.3D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.141704 1 O s 26 -5.117090 2 C s - 33 3.615778 2 C pz 4 2.117055 1 O s - 25 1.546833 2 C s 39 -1.089027 2 C d 0 - 44 -1.047322 2 C d 0 27 -0.950056 2 C s - 2 -0.907627 1 O s 24 0.860161 2 C s - - Vector 40 Occ=0.000000D+00 E= 1.671746D+00 Symmetry=a1 - MO Center= -7.6D-17, 4.2D-11, 2.6D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 2.252127 2 C s 10 -1.780376 1 O pz - 21 -1.491134 1 O d 0 24 1.178831 2 C s - 30 -1.149258 2 C pz 44 -1.009451 2 C d 0 - 4 -0.951664 1 O s 39 0.887650 2 C d 0 - 13 -0.666069 1 O pz 33 0.562133 2 C pz - - Vector 41 Occ=0.000000D+00 E= 2.400156D+00 Symmetry=a1 - MO Center= -1.7D-16, 1.8D-10, -1.2D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.372996 1 O s 26 -4.082087 2 C s - 10 2.978228 1 O pz 4 2.848593 1 O s - 33 2.279833 2 C pz 2 -2.175404 1 O s - 25 -1.562010 2 C s 21 1.370057 1 O d 0 - 27 -1.232395 2 C s 1 -1.080757 1 O s - - Vector 42 Occ=0.000000D+00 E= 2.888520D+00 Symmetry=a2 - MO Center= -8.2D-17, -2.5D-14, -4.7D-01, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.185287 1 O d -2 19 -0.703402 1 O d -2 - 42 0.224512 2 C d -2 37 -0.069782 2 C d -2 - - Vector 43 Occ=0.000000D+00 E= 2.888521D+00 Symmetry=a1 - MO Center= -2.0D-17, -4.0D-14, -4.7D-01, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.185287 1 O d 2 23 -0.703402 1 O d 2 - 46 0.224512 2 C d 2 41 -0.069783 2 C d 2 - - Vector 44 Occ=0.000000D+00 E= 3.013242D+00 Symmetry=b1 - MO Center= 1.5D-16, -3.8D-14, -4.6D-01, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.235193 1 O d 1 22 -0.764544 1 O d 1 - 31 -0.562669 2 C px 11 0.491645 1 O px - 45 -0.433374 2 C d 1 40 0.332553 2 C d 1 - 8 0.295533 1 O px 34 -0.195529 2 C px - 5 -0.104808 1 O px 28 0.032175 2 C px - - Vector 45 Occ=0.000000D+00 E= 3.013242D+00 Symmetry=b2 - MO Center= 6.1D-17, 9.1D-11, -4.6D-01, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.235193 1 O d -1 20 -0.764544 1 O d -1 - 32 0.562669 2 C py 12 -0.491645 1 O py - 43 -0.433374 2 C d -1 38 0.332553 2 C d -1 - 9 -0.295533 1 O py 35 0.195529 2 C py - 6 0.104808 1 O py 29 -0.032175 2 C py - - Vector 46 Occ=0.000000D+00 E= 3.348508D+00 Symmetry=a1 - MO Center= -4.5D-18, 5.6D-11, -4.5D-01, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 3.811981 1 O s 26 -2.924099 2 C s - 33 1.978444 2 C pz 4 1.753492 1 O s - 10 1.755064 1 O pz 16 1.280161 1 O d 0 - 30 1.129596 2 C pz 27 -0.814480 2 C s - 25 -0.753874 2 C s 2 -0.706563 1 O s - + 23 1.126131 1 O d 2 46 -0.633497 2 C d 2 + center of mass -------------- @@ -973,95 +705,95 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31.169570572997 0.000000000000 0.000000000000 0.000000000000 31.169570572997 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - + 0 0 0 0 0.000000 -7.000000 -7.000000 14.000000 + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.043522 -0.021761 -0.021761 0.000000 - - 2 2 0 0 -7.767125 -3.883562 -3.883562 0.000000 + 1 0 0 1 -0.043023 -0.021512 -0.021512 0.000000 + + 2 2 0 0 -7.767377 -3.883689 -3.883689 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -7.767125 -3.883562 -3.883562 0.000000 + 2 0 2 0 -7.767377 -3.883689 -3.883689 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -9.317014 -12.451963 -12.451963 15.586911 - + 2 0 0 2 -9.317852 -12.452381 -12.452381 15.586911 + Parallel integral file used 5 records with 0 large values NWChem TDDFT Module ------------------- - - + + General Information ------------------- - No. of orbitals : 92 - Alpha orbitals : 46 - Beta orbitals : 46 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 46 + No. of orbitals : 92 + Alpha orbitals : 46 + Beta orbitals : 46 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 46 Use of symmetry is : off Symmetry adaption is : on - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Slater Exchange Functional 1.00 local VWN V Correlation Functional 1.00 local - + Casida-Salahub correction with a shift 0.183700 au - + TDDFT Information ----------------- Calculation type : TDDFT Wavefunction type : Restricted singlets & triplets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 12 - Max subspacesize : 6400 - Max iterations : 100 - Target root : 1 + No. of electrons : 14 + Alpha electrons : 7 + Beta electrons : 7 + No. of roots : 12 + Max subspacesize : 6400 + Max iterations : 100 + Target root : 1 Target symmetry : none Symmetry restriction : off Algorithm : Optimal - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 209713084 doubles - Available MA space size is 52426748 doubles + Available GA space size is 104855484 doubles + Available MA space size is 26212348 doubles Length of a trial vector is 273 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 7206952 doubles Estimated peak MA usage is 102000 doubles - + 12 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) -------------------------------------------------------- - 1 1 7 8 b1 -0.507 -0.255 6.844 - 2 1 7 9 b2 -0.507 -0.255 6.844 - 3 1 6 8 a2 -0.621 -0.255 9.967 - 4 1 5 8 a1 -0.621 -0.255 9.967 - 5 1 6 9 a1 -0.621 -0.255 9.967 - 6 1 5 9 a2 -0.621 -0.255 9.967 - 7 1 7 10 a1 -0.507 -0.122 10.456 - 8 1 7 11 a1 -0.507 -0.081 11.576 - 9 1 7 12 b1 -0.507 -0.076 11.716 - 10 1 7 13 b2 -0.507 -0.076 11.716 - 11 1 4 8 b1 -0.695 -0.255 11.976 - 12 1 4 9 b2 -0.695 -0.255 11.976 + 1 1 7 8 b2 -0.507 -0.255 6.849 + 2 1 7 9 b1 -0.507 -0.255 6.849 + 3 1 6 8 a2 -0.621 -0.255 9.968 + 4 1 5 8 a1 -0.621 -0.255 9.968 + 5 1 6 9 a1 -0.621 -0.255 9.968 + 6 1 5 9 a2 -0.621 -0.255 9.968 + 7 1 7 10 a1 -0.507 -0.122 10.457 + 8 1 7 11 a1 -0.507 -0.081 11.578 + 9 1 7 12 b2 -0.507 -0.076 11.718 + 10 1 7 13 b1 -0.507 -0.076 11.718 + 11 1 4 8 b2 -0.695 -0.255 11.977 + 12 1 4 9 b1 -0.695 -0.255 11.977 -------------------------------------------------------- Entering Davidson iterations @@ -1069,343 +801,198 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 12 1 0.69E+00 0.10+100 1.7 - 2 23 1 0.23E+00 0.10E+00 1.6 - 3 45 1 0.37E-01 0.56E-01 2.9 - 4 67 1 0.94E-01 0.31E-02 2.9 - 5 89 2 0.29E-01 0.55E-02 2.9 - 6 109 5 0.48E-02 0.25E-03 2.7 - 7 123 10 0.11E-02 0.57E-05 1.9 - 8 127 11 0.30E-03 0.17E-06 0.8 - 9 129 12 0.91E-04 0.96E-08 0.5 + 1 12 1 0.69E+00 0.10+100 2.3 + 2 23 1 0.23E+00 0.10E+00 1.9 + 3 45 1 0.37E-01 0.57E-01 3.5 + 4 67 1 0.94E-01 0.30E-02 3.5 + 5 89 2 0.29E-01 0.55E-02 3.6 + 6 109 5 0.48E-02 0.25E-03 3.4 + 7 123 10 0.11E-02 0.57E-05 2.5 + 8 127 11 0.30E-03 0.17E-06 1.0 + 9 129 12 0.94E-04 0.96E-08 0.8 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a1 -112.431441627323 a.u. - + + Ground state a1 -112.431426891666 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet b1 0.301212360 a.u. 8.1964 eV + Root 1 singlet b2 0.301391641 a.u. 8.2013 eV ---------------------------------------------------------------------------- - Transition Moments X -0.62353 Y -0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY 0.00000 XZ -1.82673 - Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.0780724123 - Electric Quadrupole 0.0000004856 - Magnetic Dipole 0.0000056515 - Total Oscillator Strength 0.0780785494 - - sigma_e = 1.3771 Angstrom - sigma_h = 1.1213 Angstrom - |d_h->e| = 0.2150 Angstrom - d_exc = 1.7953 Angstrom - d_CD1 = 0.4707 Angstrom - d_CD2 = -1.0342 Angstrom - d_CD3 = 2.0103 Angstrom - Pearson C.C. = -0.0075 - - Occ. 4 a1 --- Virt. 8 b1 -0.13789 X - Occ. 7 a1 --- Virt. 8 b1 0.98979 X - Occ. 7 a1 --- Virt. 8 b1 -0.08899 Y - Occ. 7 a1 --- Virt. 12 b1 0.06759 X + Transition Moments X 0.00000 Y -0.62375 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -1.82742 ZZ 0.00000 + Dipole Oscillator Strength 0.07817 + + Occ. 4 a1 --- Virt. 8 b2 -0.13796 X + Occ. 7 a1 --- Virt. 8 b2 0.98975 X + Occ. 7 a1 --- Virt. 8 b2 -0.08891 Y + Occ. 7 a1 --- Virt. 12 b2 0.06775 X ---------------------------------------------------------------------------- - Root 2 singlet b2 0.301212360 a.u. 8.1964 eV + Root 2 singlet b1 0.301391648 a.u. 8.2013 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.62353 Z 0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ -1.82673 ZZ 0.00000 - Dipole Oscillator Strength 0.0780723977 - Electric Quadrupole 0.0000004856 - Magnetic Dipole 0.0000056515 - Total Oscillator Strength 0.0780785348 - - sigma_e = 1.3771 Angstrom - sigma_h = 1.1213 Angstrom - |d_h->e| = 0.2150 Angstrom - d_exc = 1.7953 Angstrom - d_CD1 = 0.4707 Angstrom - d_CD2 = -1.0342 Angstrom - d_CD3 = 2.0103 Angstrom - Pearson C.C. = -0.0075 - - Occ. 4 a1 --- Virt. 9 b2 -0.13789 X - Occ. 7 a1 --- Virt. 9 b2 0.98979 X - Occ. 7 a1 --- Virt. 9 b2 -0.08899 Y - Occ. 7 a1 --- Virt. 13 b2 0.06759 X + Transition Moments X 0.62375 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 1.82742 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07817 + + Occ. 4 a1 --- Virt. 9 b1 0.13796 X + Occ. 7 a1 --- Virt. 9 b1 -0.98975 X + Occ. 7 a1 --- Virt. 9 b1 0.08891 Y + Occ. 7 a1 --- Virt. 13 b1 -0.06775 X ---------------------------------------------------------------------------- - Root 3 singlet a2 0.366272913 a.u. 9.9668 eV + Root 3 singlet a2 0.366329021 a.u. 9.9683 eV ---------------------------------------------------------------------------- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000000000 - Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0000000000 - - sigma_e = 1.2386 Angstrom - sigma_h = 0.8952 Angstrom - |d_h->e| = 0.6345 Angstrom - d_exc = 1.6547 Angstrom - d_CD1 = 0.9779 Angstrom - d_CD2 = -0.4323 Angstrom - d_CD3 = 2.2892 Angstrom - Pearson C.C. = 0.0000 - - Occ. 5 b1 --- Virt. 9 b2 -0.70711 X - Occ. 6 b2 --- Virt. 8 b1 0.70711 X - ---------------------------------------------------------------------------- - Root 4 singlet a1 0.383651562 a.u. 10.4397 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z 0.00000 - Transition Moments XX 0.28413 XY 0.00000 XZ -0.00000 - Transition Moments YY -0.28413 YZ -0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000000243 - Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0000000243 - - sigma_e = 1.2813 Angstrom - sigma_h = 0.8956 Angstrom - |d_h->e| = 0.6548 Angstrom - d_exc = 1.6987 Angstrom - d_CD1 = 1.0404 Angstrom - d_CD2 = -0.4337 Angstrom - d_CD3 = 2.3535 Angstrom - Pearson C.C. = -0.0056 - - Occ. 5 b1 --- Virt. 8 b1 -0.70695 X - Occ. 6 b2 --- Virt. 9 b2 0.70695 X - ---------------------------------------------------------------------------- - Root 5 singlet a2 0.383651563 a.u. 10.4397 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY 0.28413 XZ 0.00000 - Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000000243 - Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0000000243 - - sigma_e = 1.2813 Angstrom - sigma_h = 0.8956 Angstrom - |d_h->e| = 0.6548 Angstrom - d_exc = 1.6987 Angstrom - d_CD1 = 1.0404 Angstrom - d_CD2 = -0.4337 Angstrom - d_CD3 = 2.3535 Angstrom - Pearson C.C. = -0.0056 - - Occ. 5 b1 --- Virt. 9 b2 -0.70695 X - Occ. 6 b2 --- Virt. 8 b1 -0.70695 X - ---------------------------------------------------------------------------- - Root 6 singlet a1 0.393765048 a.u. 10.7149 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.26610 - Transition Moments XX -1.00785 XY 0.00000 XZ 0.00000 - Transition Moments YY -1.00785 YZ 0.00000 ZZ 0.47123 - Dipole Oscillator Strength 0.0185876220 - Electric Quadrupole 0.0000002371 - Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0185878591 - - sigma_e = 2.5773 Angstrom - sigma_h = 1.0293 Angstrom - |d_h->e| = 1.7572 Angstrom - d_exc = 3.3016 Angstrom - d_CD1 = 3.3053 Angstrom - d_CD2 = -0.0460 Angstrom - d_CD3 = 5.0588 Angstrom - Pearson C.C. = -0.0209 - - Occ. 5 b1 --- Virt. 8 b1 0.07968 X - Occ. 6 b2 --- Virt. 9 b2 0.07968 X - Occ. 7 a1 --- Virt. 10 a1 0.97378 X - Occ. 7 a1 --- Virt. 11 a1 -0.18108 X - ---------------------------------------------------------------------------- - Root 7 singlet b1 0.428907067 a.u. 11.6712 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.49244 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.45809 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0693386912 - Electric Quadrupole 0.0000000882 - Magnetic Dipole 0.0000000665 - Total Oscillator Strength 0.0693388459 - - sigma_e = 2.9337 Angstrom - sigma_h = 1.0419 Angstrom - |d_h->e| = 0.5572 Angstrom - d_exc = 3.1534 Angstrom - d_CD1 = 2.4490 Angstrom - d_CD2 = -1.4306 Angstrom - d_CD3 = 3.7106 Angstrom - Pearson C.C. = 0.0097 - - Occ. 4 a1 --- Virt. 8 b1 0.08010 X - Occ. 7 a1 --- Virt. 8 b1 -0.05717 X - Occ. 7 a1 --- Virt. 12 b1 0.99480 X + Dipole Oscillator Strength 0.00000 + + Occ. 5 b2 --- Virt. 9 b1 0.70711 X + Occ. 6 b1 --- Virt. 8 b2 -0.70711 X ---------------------------------------------------------------------------- - Root 8 singlet b2 0.428907072 a.u. 11.6712 eV + Root 4 singlet a1 0.383697816 a.u. 10.4410 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.49244 Z -0.00000 - Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.00000 YZ 0.45808 ZZ -0.00000 - Dipole Oscillator Strength 0.0693387616 - Electric Quadrupole 0.0000000882 - Magnetic Dipole 0.0000000665 - Total Oscillator Strength 0.0693389163 - - sigma_e = 2.9337 Angstrom - sigma_h = 1.0419 Angstrom - |d_h->e| = 0.5572 Angstrom - d_exc = 3.1534 Angstrom - d_CD1 = 2.4490 Angstrom - d_CD2 = -1.4306 Angstrom - d_CD3 = 3.7106 Angstrom - Pearson C.C. = 0.0097 - - Occ. 4 a1 --- Virt. 9 b2 -0.08010 X - Occ. 7 a1 --- Virt. 9 b2 0.05717 X - Occ. 7 a1 --- Virt. 13 b2 -0.99480 X + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.28453 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.28453 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 5 b2 --- Virt. 8 b2 0.70695 X + Occ. 6 b1 --- Virt. 9 b1 -0.70695 X ---------------------------------------------------------------------------- - Root 9 singlet a1 0.430244665 a.u. 11.7076 eV + Root 5 singlet a2 0.383697821 a.u. 10.4410 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.87628 - Transition Moments XX 0.77669 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.77669 YZ 0.00000 ZZ 2.77835 - Dipole Oscillator Strength 0.2202462082 - Electric Quadrupole 0.0000005664 - Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.2202467746 - - sigma_e = 2.4869 Angstrom - sigma_h = 1.0532 Angstrom - |d_h->e| = 1.3428 Angstrom - d_exc = 2.9821 Angstrom - d_CD1 = 2.7764 Angstrom - d_CD2 = -0.4273 Angstrom - d_CD3 = 4.3249 Angstrom - Pearson C.C. = 0.0389 - - Occ. 5 b1 --- Virt. 8 b1 -0.07121 X - Occ. 5 b1 --- Virt. 12 b1 0.05654 X - Occ. 6 b2 --- Virt. 9 b2 -0.07121 X - Occ. 6 b2 --- Virt. 13 b2 0.05654 X - Occ. 7 a1 --- Virt. 10 a1 -0.16289 X - Occ. 7 a1 --- Virt. 11 a1 -0.97440 X + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.28453 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 5 b2 --- Virt. 9 b1 -0.70695 X + Occ. 6 b1 --- Virt. 8 b2 -0.70695 X ---------------------------------------------------------------------------- - Root 10 singlet b2 0.484352658 a.u. 13.1799 eV + Root 6 singlet a1 0.393832814 a.u. 10.7167 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.54614 Z -0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ -0.42889 ZZ 0.00000 - Dipole Oscillator Strength 0.0963131462 - Electric Quadrupole 0.0000001113 - Magnetic Dipole 0.0000005746 - Total Oscillator Strength 0.0963138321 - - sigma_e = 1.4375 Angstrom - sigma_h = 0.9782 Angstrom - |d_h->e| = 0.8382 Angstrom - d_exc = 1.9666 Angstrom - d_CD1 = 1.2975 Angstrom - d_CD2 = -0.3697 Angstrom - d_CD3 = 2.8047 Angstrom - Pearson C.C. = -0.0503 - - Occ. 4 a1 --- Virt. 9 b2 0.96838 X - Occ. 4 a1 --- Virt. 13 b2 0.06511 X - Occ. 5 b1 --- Virt. 18 a2 -0.06869 X - Occ. 6 b2 --- Virt. 10 a1 0.07701 X - Occ. 6 b2 --- Virt. 11 a1 0.05213 X - Occ. 6 b2 --- Virt. 14 a1 -0.05309 X - Occ. 6 b2 --- Virt. 19 a1 0.06869 X - Occ. 7 a1 --- Virt. 9 b2 0.13438 X - Occ. 7 a1 --- Virt. 13 b2 -0.07293 X - Occ. 7 a1 --- Virt. 16 b2 -0.11005 X + Transition Moments X 0.00000 Y 0.00000 Z 0.26596 + Transition Moments XX -1.00783 XY 0.00000 XZ 0.00000 + Transition Moments YY -1.00783 YZ 0.00000 ZZ 0.47172 + Dipole Oscillator Strength 0.01857 + + Occ. 5 b2 --- Virt. 8 b2 0.07971 X + Occ. 6 b1 --- Virt. 9 b1 0.07971 X + Occ. 7 a1 --- Virt. 10 a1 0.97375 X + Occ. 7 a1 --- Virt. 11 a1 -0.18119 X ---------------------------------------------------------------------------- - Root 11 singlet b1 0.484352658 a.u. 13.1799 eV + Root 7 singlet b2 0.429000638 a.u. 11.6737 eV ---------------------------------------------------------------------------- - Transition Moments X -0.54614 Y -0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.42889 - Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.0963127425 - Electric Quadrupole 0.0000001113 - Magnetic Dipole 0.0000005746 - Total Oscillator Strength 0.0963134284 - - sigma_e = 1.4375 Angstrom - sigma_h = 0.9782 Angstrom - |d_h->e| = 0.8382 Angstrom - d_exc = 1.9666 Angstrom - d_CD1 = 1.2975 Angstrom - d_CD2 = -0.3697 Angstrom - d_CD3 = 2.8047 Angstrom - Pearson C.C. = -0.0503 - - Occ. 4 a1 --- Virt. 8 b1 0.96838 X - Occ. 4 a1 --- Virt. 12 b1 0.06511 X - Occ. 5 b1 --- Virt. 10 a1 0.07701 X - Occ. 5 b1 --- Virt. 11 a1 0.05213 X - Occ. 5 b1 --- Virt. 14 a1 -0.05309 X - Occ. 5 b1 --- Virt. 19 a1 -0.06869 X - Occ. 6 b2 --- Virt. 18 a2 -0.06869 X - Occ. 7 a1 --- Virt. 8 b1 0.13438 X - Occ. 7 a1 --- Virt. 12 b1 -0.07293 X - Occ. 7 a1 --- Virt. 15 b1 -0.11005 X + Transition Moments X 0.00000 Y 0.49215 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.45700 ZZ 0.00000 + Dipole Oscillator Strength 0.06927 + + Occ. 4 a1 --- Virt. 8 b2 -0.08037 X + Occ. 7 a1 --- Virt. 8 b2 0.05727 X + Occ. 7 a1 --- Virt. 12 b2 -0.99477 X ---------------------------------------------------------------------------- - Root 12 singlet a1 0.491694026 a.u. 13.3797 eV + Root 8 singlet b1 0.429000891 a.u. 11.6737 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.00000 Z 0.42675 - Transition Moments XX 0.78912 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.78912 YZ 0.00000 ZZ -2.09034 - Dipole Oscillator Strength 0.0596970945 - Electric Quadrupole 0.0000017495 - Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0596988441 - - sigma_e = 2.6520 Angstrom - sigma_h = 1.1019 Angstrom - |d_h->e| = 1.0189 Angstrom - d_exc = 3.0841 Angstrom - d_CD1 = 2.5690 Angstrom - d_CD2 = -0.8581 Angstrom - d_CD3 = 4.1029 Angstrom - Pearson C.C. = -0.0387 - - Occ. 4 a1 --- Virt. 10 a1 -0.09719 X - Occ. 5 b1 --- Virt. 8 b1 -0.29904 X - Occ. 5 b1 --- Virt. 12 b1 -0.09355 X - Occ. 5 b1 --- Virt. 15 b1 0.06903 X - Occ. 6 b2 --- Virt. 9 b2 -0.29904 X - Occ. 6 b2 --- Virt. 13 b2 -0.09355 X - Occ. 6 b2 --- Virt. 16 b2 0.06903 X - Occ. 7 a1 --- Virt. 14 a1 -0.88508 X - + Transition Moments X -0.49215 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.45700 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06927 + + Occ. 4 a1 --- Virt. 9 b1 0.08038 X + Occ. 7 a1 --- Virt. 9 b1 -0.05727 X + Occ. 7 a1 --- Virt. 13 b1 0.99477 X + ---------------------------------------------------------------------------- + Root 9 singlet a1 0.430293160 a.u. 11.7089 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.87630 + Transition Moments XX -0.77628 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.77628 YZ 0.00000 ZZ -2.77895 + Dipole Oscillator Strength 0.22028 + + Occ. 5 b2 --- Virt. 8 b2 0.07121 X + Occ. 5 b2 --- Virt. 12 b2 -0.05658 X + Occ. 6 b1 --- Virt. 9 b1 0.07121 X + Occ. 6 b1 --- Virt. 13 b1 -0.05658 X + Occ. 7 a1 --- Virt. 10 a1 0.16299 X + Occ. 7 a1 --- Virt. 11 a1 0.97438 X + ---------------------------------------------------------------------------- + Root 10 singlet b2 0.484381526 a.u. 13.1807 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.54623 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.42923 ZZ 0.00000 + Dipole Oscillator Strength 0.09635 + + Occ. 4 a1 --- Virt. 8 b2 0.96833 X + Occ. 4 a1 --- Virt. 12 b2 0.06521 X + Occ. 5 b2 --- Virt. 10 a1 0.07727 X + Occ. 5 b2 --- Virt. 11 a1 0.05225 X + Occ. 5 b2 --- Virt. 14 a1 -0.05314 X + Occ. 5 b2 --- Virt. 18 a1 0.06870 X + Occ. 6 b1 --- Virt. 19 a2 -0.06870 X + Occ. 7 a1 --- Virt. 8 b2 0.13446 X + Occ. 7 a1 --- Virt. 12 b2 -0.07317 X + Occ. 7 a1 --- Virt. 15 b2 -0.10990 X + ---------------------------------------------------------------------------- + Root 11 singlet b1 0.484381532 a.u. 13.1807 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.54623 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.42923 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09635 + + Occ. 4 a1 --- Virt. 9 b1 -0.96833 X + Occ. 4 a1 --- Virt. 13 b1 -0.06521 X + Occ. 5 b2 --- Virt. 19 a2 0.06870 X + Occ. 6 b1 --- Virt. 10 a1 -0.07727 X + Occ. 6 b1 --- Virt. 11 a1 -0.05225 X + Occ. 6 b1 --- Virt. 14 a1 0.05314 X + Occ. 6 b1 --- Virt. 18 a1 0.06870 X + Occ. 7 a1 --- Virt. 9 b1 -0.13446 X + Occ. 7 a1 --- Virt. 13 b1 0.07317 X + Occ. 7 a1 --- Virt. 16 b1 0.10990 X + ---------------------------------------------------------------------------- + Root 12 singlet a1 0.491743202 a.u. 13.3810 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.42817 + Transition Moments XX 0.78948 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.78948 YZ 0.00000 ZZ -2.08809 + Dipole Oscillator Strength 0.06010 + + Occ. 4 a1 --- Virt. 10 a1 -0.09759 X + Occ. 5 b2 --- Virt. 8 b2 -0.29986 X + Occ. 5 b2 --- Virt. 12 b2 -0.09393 X + Occ. 5 b2 --- Virt. 15 b2 0.06932 X + Occ. 6 b1 --- Virt. 9 b1 -0.29986 X + Occ. 6 b1 --- Virt. 13 b1 -0.09393 X + Occ. 6 b1 --- Virt. 16 b1 0.06932 X + Occ. 7 a1 --- Virt. 14 a1 -0.88435 X + Target root = 1 Target symmetry = none - Ground state energy = -112.431441627323 - Excitation energy = 0.301212359848 - Excited state energy = -112.130229267475 - - stored tddft:energy -112.130229267475 - + Ground state energy = -112.431426891666 + Excitation energy = 0.301391640929 + Excited state energy = -112.130035250737 + + 12 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) -------------------------------------------------------- - 1 1 7 8 b1 -0.507 -0.255 6.844 - 2 1 7 9 b2 -0.507 -0.255 6.844 - 3 1 6 8 a2 -0.621 -0.255 9.967 - 4 1 5 8 a1 -0.621 -0.255 9.967 - 5 1 6 9 a1 -0.621 -0.255 9.967 - 6 1 5 9 a2 -0.621 -0.255 9.967 - 7 1 7 10 a1 -0.507 -0.122 10.456 - 8 1 7 11 a1 -0.507 -0.081 11.576 - 9 1 7 12 b1 -0.507 -0.076 11.716 - 10 1 7 13 b2 -0.507 -0.076 11.716 - 11 1 4 8 b1 -0.695 -0.255 11.976 - 12 1 4 9 b2 -0.695 -0.255 11.976 + 1 1 7 8 b2 -0.507 -0.255 6.849 + 2 1 7 9 b1 -0.507 -0.255 6.849 + 3 1 6 8 a2 -0.621 -0.255 9.968 + 4 1 5 8 a1 -0.621 -0.255 9.968 + 5 1 6 9 a1 -0.621 -0.255 9.968 + 6 1 5 9 a2 -0.621 -0.255 9.968 + 7 1 7 10 a1 -0.507 -0.122 10.457 + 8 1 7 11 a1 -0.507 -0.081 11.578 + 9 1 7 12 b2 -0.507 -0.076 11.718 + 10 1 7 13 b1 -0.507 -0.076 11.718 + 11 1 4 8 b2 -0.695 -0.255 11.977 + 12 1 4 9 b1 -0.695 -0.255 11.977 -------------------------------------------------------- Entering Davidson iterations @@ -1413,139 +1000,149 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 12 1 0.10E+00 0.10+100 1.6 - 2 23 1 0.21E-01 0.48E-02 1.5 - 3 45 1 0.75E-02 0.21E-03 2.7 - 4 67 1 0.22E-02 0.18E-04 2.7 - 5 89 3 0.76E-03 0.16E-05 2.8 - 6 107 9 0.18E-03 0.15E-06 2.3 - 7 113 12 0.78E-04 0.67E-08 1.0 + 1 12 1 0.10E+00 0.10+100 2.0 + 2 23 1 0.21E-01 0.48E-02 1.8 + 3 45 1 0.75E-02 0.21E-03 3.3 + 4 67 1 0.22E-02 0.18E-04 3.4 + 5 89 3 0.77E-03 0.16E-05 3.4 + 6 107 9 0.18E-03 0.15E-06 2.9 + 7 113 12 0.78E-04 0.68E-08 1.2 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a1 -112.431441627323 a.u. - + + Ground state a1 -112.431426891666 a.u. + ---------------------------------------------------------------------------- - Root 1 triplet b1 0.218056286 a.u. 5.9336 eV + Root 1 triplet b2 0.218250395 a.u. 5.9389 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 7 a1 --- Virt. 8 b1 1.00055 X - Occ. 7 a1 --- Virt. 8 b1 0.07130 Y + + Occ. 7 a1 --- Virt. 8 b2 1.00054 X + Occ. 7 a1 --- Virt. 8 b2 0.07123 Y ---------------------------------------------------------------------------- - Root 2 triplet b2 0.218056286 a.u. 5.9336 eV + Root 2 triplet b1 0.218250396 a.u. 5.9389 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 7 a1 --- Virt. 9 b2 -1.00055 X - Occ. 7 a1 --- Virt. 9 b2 -0.07130 Y + + Occ. 7 a1 --- Virt. 9 b1 -1.00054 X + Occ. 7 a1 --- Virt. 9 b1 -0.07123 Y ---------------------------------------------------------------------------- - Root 3 triplet a1 0.312802240 a.u. 8.5118 eV + Root 3 triplet a1 0.312885709 a.u. 8.5141 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 5 b1 --- Virt. 8 b1 0.70647 X - Occ. 5 b1 --- Virt. 8 b1 0.05563 Y - Occ. 6 b2 --- Virt. 9 b2 0.70647 X - Occ. 6 b2 --- Virt. 9 b2 0.05563 Y + + Occ. 5 b2 --- Virt. 8 b2 0.70646 X + Occ. 5 b2 --- Virt. 8 b2 0.05559 Y + Occ. 6 b1 --- Virt. 9 b1 0.70646 X + Occ. 6 b1 --- Virt. 9 b1 0.05559 Y ---------------------------------------------------------------------------- - Root 4 triplet a1 0.341282162 a.u. 9.2868 eV + Root 4 triplet a1 0.341350692 a.u. 9.2886 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 5 b1 --- Virt. 8 b1 -0.70691 X - Occ. 6 b2 --- Virt. 9 b2 0.70691 X + + Occ. 5 b2 --- Virt. 8 b2 0.70691 X + Occ. 6 b1 --- Virt. 9 b1 -0.70691 X ---------------------------------------------------------------------------- - Root 5 triplet a2 0.341282163 a.u. 9.2868 eV + Root 5 triplet a2 0.341350700 a.u. 9.2886 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 5 b1 --- Virt. 9 b2 -0.70691 X - Occ. 6 b2 --- Virt. 8 b1 -0.70691 X + + Occ. 5 b2 --- Virt. 9 b1 -0.70691 X + Occ. 6 b1 --- Virt. 8 b2 -0.70691 X ---------------------------------------------------------------------------- - Root 6 triplet a2 0.366272913 a.u. 9.9668 eV + Root 6 triplet a2 0.366329021 a.u. 9.9683 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 5 b1 --- Virt. 9 b2 -0.70711 X - Occ. 6 b2 --- Virt. 8 b1 0.70711 X + + Occ. 5 b2 --- Virt. 9 b1 0.70711 X + Occ. 6 b1 --- Virt. 8 b2 -0.70711 X ---------------------------------------------------------------------------- - Root 7 triplet a1 0.376254043 a.u. 10.2384 eV + Root 7 triplet a1 0.376314926 a.u. 10.2401 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 7 a1 --- Virt. 10 a1 -0.99373 X - Occ. 7 a1 --- Virt. 11 a1 -0.09207 X + + Occ. 7 a1 --- Virt. 10 a1 0.99372 X + Occ. 7 a1 --- Virt. 11 a1 0.09214 X ---------------------------------------------------------------------------- - Root 8 triplet a1 0.416655480 a.u. 11.3378 eV + Root 8 triplet a1 0.416699739 a.u. 11.3390 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 7 a1 --- Virt. 10 a1 0.09408 X + + Occ. 7 a1 --- Virt. 10 a1 0.09415 X Occ. 7 a1 --- Virt. 11 a1 -0.99389 X ---------------------------------------------------------------------------- - Root 9 triplet b1 0.418520638 a.u. 11.3885 eV + Root 9 triplet b2 0.418575827 a.u. 11.3900 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 4 a1 --- Virt. 8 b1 0.93548 X - Occ. 7 a1 --- Virt. 8 b1 -0.05677 X - Occ. 7 a1 --- Virt. 12 b1 -0.34423 X + + Occ. 4 a1 --- Virt. 8 b2 -0.93589 X + Occ. 7 a1 --- Virt. 8 b2 0.05680 X + Occ. 7 a1 --- Virt. 12 b2 0.34310 X ---------------------------------------------------------------------------- - Root 10 triplet b2 0.418520639 a.u. 11.3885 eV + Root 10 triplet b1 0.418575858 a.u. 11.3900 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 4 a1 --- Virt. 9 b2 -0.93548 X - Occ. 7 a1 --- Virt. 9 b2 0.05677 X - Occ. 7 a1 --- Virt. 13 b2 0.34423 X + + Occ. 4 a1 --- Virt. 9 b1 -0.93589 X + Occ. 7 a1 --- Virt. 9 b1 0.05680 X + Occ. 7 a1 --- Virt. 13 b1 0.34310 X ---------------------------------------------------------------------------- - Root 11 triplet b1 0.426810501 a.u. 11.6141 eV + Root 11 triplet b2 0.426893279 a.u. 11.6164 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 4 a1 --- Virt. 8 b1 0.34658 X - Occ. 7 a1 --- Virt. 12 b1 0.93751 X + + Occ. 4 a1 --- Virt. 8 b2 -0.34546 X + Occ. 7 a1 --- Virt. 12 b2 -0.93791 X ---------------------------------------------------------------------------- - Root 12 triplet b2 0.426810505 a.u. 11.6141 eV + Root 12 triplet b1 0.426893500 a.u. 11.6164 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 4 a1 --- Virt. 9 b2 0.34658 X - Occ. 7 a1 --- Virt. 13 b2 0.93751 X - + + Occ. 4 a1 --- Virt. 9 b1 0.34546 X + Occ. 7 a1 --- Virt. 13 b1 0.93792 X + Target root = 1 Target symmetry = none - Ground state energy = -112.431441627323 - Excitation energy = 0.218056285701 - Excited state energy = -112.213385341622 - - stored tddft:energy -112.213385341622 + Ground state energy = -112.431426891666 + Excitation energy = 0.218250394971 + Excited state energy = -112.213176496695 + + + Task times cpu: 42.3s wall: 53.3s + - Task times cpu: 39.1s wall: 39.1s - - NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 2365 2365 6.74e+05 1.43e+05 8.87e+04 968 0 540 +number of processes/call 1.03e+00 1.10e+00 1.04e+00 1.00e+00 0.00e+00 +bytes total: 5.62e+08 5.62e+07 1.76e+08 4.10e+06 0.00e+00 4.32e+03 +bytes remote: 1.06e+08 4.78e+06 9.58e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 11838936 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -1554,65 +1151,43 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 22 60 + maximum number of blocks 24 50 current total bytes 0 0 - maximum total bytes 2604480 22511544 - maximum total K-bytes 2605 22512 + maximum total bytes 2080496 22511528 + maximum total K-bytes 2081 22512 maximum total M-bytes 3 23 - - + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, - V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, - J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, - J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, - C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, - K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, - J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, - V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, - B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, - S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, - A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, - D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, - J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, - A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, - R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, - D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, - V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, - A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, - D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, - A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, - and R. J. Harrison - "NWChem: Past, present, and future - J. Chem. Phys. 152, 184102 (2020) - doi:10.1063/5.0004997 - - AUTHORS - ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, - N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, - J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, - A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, - S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, - V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, - J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, - A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, - D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, - A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, - M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, - J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, - J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, - M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, - J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, - R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, - K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. T. Wong, Z. Zhang. - Total times cpu: 39.3s wall: 39.3s + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, W. Ma, + M. Klemm, O. Villa, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, + M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, + R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, R. J. Harrison, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, + J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, + P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, + D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, + J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + + Total times cpu: 42.3s wall: 53.5s diff --git a/README.md b/README.md index 5e7c646d57..1d359b5f52 100644 --- a/README.md +++ b/README.md @@ -13,13 +13,11 @@ ![Github Downloads Release 7.2.1](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.2.1-release/total) ![Github Downloads Release 7.2.2](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.2.2-release/total) ![Github Downloads Release 7.2.3](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.2.3-release/total) -![Github Downloads Release 7.3.0](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.3.0-release/total) -![Github Downloads Release 7.3.1](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.3.1-release/total) [![All Releases tags](https://img.shields.io/github/release/nwchemgit/nwchem/all.svg)](https://github.com/nwchemgit/nwchem/releases) -![GitHub Release Date](https://img.shields.io/github/release-date/nwchemgit/nwchem) -[![EMSL](https://raw.githubusercontent.com/nwchemgit/nwchem/179015c5af4f2b1b397a7f039b85a9aa202f4139/contrib/git.nwchem/emsl_logo2.svg)](https://www.emsl.pnl.gov) +![GitHub Release Date](https://img.shields.io/github/release-date/nwchemgit/nwchem) +[![EMSL](https://rawgit.com/nwchemgit/nwchem/master/contrib/git.nwchem/emsl_logo2.svg)](https://www.emsl.pnl.gov) ## NWChem: Open Source High-Performance Computational Chemistry NWChem logo @@ -34,19 +32,19 @@ Source download instructions for developers ``` git clone https://github.com/nwchemgit/nwchem.git ``` -* 7.3.1 Release +* 7.2.3 Release ``` -git clone -b hotfix/release-7-3-0 https://github.com/nwchemgit/nwchem.git nwchem-7.3.1 +git clone -b hotfix/release-7-2-0 https://github.com/nwchemgit/nwchem.git nwchem-7.2.3 ``` -### Release 7.3.1 +### Release 7.2.3 Release files available at the page -https://github.com/nwchemgit/nwchem/releases/tag/v7.3.0-release +https://github.com/nwchemgit/nwchem/releases/tag/v7.2.3-release Tar files for download: -https://github.com/nwchemgit/nwchem/releases/download/v7.3.1-release/nwchem-7.3.1-release.revision-23c3b41b-srconly.2025-11-06.tar.bz2 -https://github.com/nwchemgit/nwchem/releases/download/v7.3.1-release/nwchem-7.3.1-release.revision-23c3b41b-nonsrconly.2025-11-06.tar.bz2 +https://github.com/nwchemgit/nwchem/releases/download/v7.2.3-release/nwchem-7.2.3-release.revision-d690e065-srconly.2024-08-27.tar.bz2 +https://github.com/nwchemgit/nwchem/releases/download/v7.2.3-release/nwchem-7.2.3-release.revision-d690e065-nonsrconly.2024-08-27.tar.bz2 Release notes available at -https://github.com/nwchemgit/nwchem/blob/master/release.notes.7.3.1.md +https://github.com/nwchemgit/nwchem/blob/master/release.notes.7.2.3.md ### Documentation https://nwchemgit.github.io diff --git a/contrib/getfiles.nwchem b/contrib/getfiles.nwchem index 5bbd31ec3e..15ab9baaf9 100755 --- a/contrib/getfiles.nwchem +++ b/contrib/getfiles.nwchem @@ -1,26 +1,20 @@ #!/usr/bin/env bash # # $Id$ -source $NWCHEM_TOP/src/libext/libext_utils/getfiles_utils.sh cd $NWCHEM_TOP/src/nwpw/nwpwlib/nwpwxc/ rm -f dftd3.tgz wget https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/dftd3.tgz -#openblas cd $NWCHEM_TOP/src/libext/openblas -rm -rf OpenB* openblas* -get_openblas -#scalapack +VERSION=0.3.29 +rm -rf OpenBLAS*gz +curl -L https://github.com/xianyi/OpenBLAS/archive/v${VERSION}.tar.gz -o OpenBLAS-${VERSION}.tar.gz cd $NWCHEM_TOP/src/libext/scalapack -rm -rf scalapa* -get_scalapack -#ELPA -cd $NWCHEM_TOP/src/libext/elpa -rm -rf elpa* -get_elpa +COMMIT=a23c2cdc6586c427686f6097ae66bb54ef693571 +rm -f scalapack-$COMMIT.zip +curl -L https://github.com/Reference-ScaLAPACK/scalapack/archive/$COMMIT.zip -o scalapack-$COMMIT.zip #caching if [ ! -z "$1" ]; then rsync -av $NWCHEM_TOP/src/nwpw/nwpwlib/nwpwxc/dftd3.tgz "$1"/. rsync -av $NWCHEM_TOP/src/libext/openblas/OpenBLAS*gz "$1"/. - rsync -av $NWCHEM_TOP/src/libext/scalapack/scalapack*tar*gz "$1"/. - rsync -av $NWCHEM_TOP/src/libext/elpa/elpa*tar.gz "$1"/. + rsync -av $NWCHEM_TOP/src/libext/scalapack/scalapack*zip "$1"/. fi diff --git a/contrib/python/nwchem_tddft_spectrum.py b/contrib/python/nwchem_tddft_spectrum.py index dec036cb84..08c49d2076 100755 --- a/contrib/python/nwchem_tddft_spectrum.py +++ b/contrib/python/nwchem_tddft_spectrum.py @@ -34,9 +34,9 @@ from pylab import * def parse_nwchem_output(fname): import re from pprint import pprint - singlet_pat = re.compile(r'\s+Root\s+\d+\s+singlet') - triplet_pat = re.compile(r'\s+Root\s+\d+\s+triplet') - unrestricted_pat = re.compile(r'\s+Root\s+\d') + singlet_pat = re.compile('\s+Root\s+\d+\s+singlet') + triplet_pat = re.compile('\s+Root\s+\d+\s+triplet') + unrestricted_pat = re.compile('\s+Root\s+\d') singlets = [] triplets = [] unrestricted = [] @@ -59,7 +59,7 @@ def parse_nwchem_output(fname): def parse_element(line,f): import re - oscillator_pat = re.compile(r'\s+Oscillator') + oscillator_pat = re.compile('\s+Oscillator') words = line.split() try: energy = float(words[4]) diff --git a/release.notes.7.3.1.md b/release.notes.7.3.1.md deleted file mode 100644 index 12e3556616..0000000000 --- a/release.notes.7.3.1.md +++ /dev/null @@ -1,26 +0,0 @@ -NWChem Version 7.3.1 Release Notes -================================== - -NWChem is now available on Github at -https://github.com/nwchemgit/nwchem - -User Manual available from the NWChem website -https://nwchemgit.github.io - -NWChem 7.3.1 is released as open-source under the ECL 2.0 license. - -NWChem 7.3.1 will be released with the latest Global Arrays Toolkit (v5.9.2). - -The 7.3.1 release is a maintenance release containing fixes/enhancements for the NWChem 7.3.0 tree - -The change log below is relative to the [7.3.0](release.notes.7.3.0.md) code base. - -NEW FUNCTIONALITY ------ - - N/A - -GITHUB ISSUES ADDRESSED ----- - * [water_pme QA test fails: Illegal input to pfft3d](https://github.com/nwchemgit/nwchem/issues/1196) - diff --git a/src/GNUmakefile b/src/GNUmakefile index dc839f8846..dd08ea437c 100644 --- a/src/GNUmakefile +++ b/src/GNUmakefile @@ -255,7 +255,7 @@ ifdef SUBDIRS endif .PHONY: install -install: link +install: all @test $${INSTALL_PREFIX?Please set the environment variable INSTALL_PREFIX} @echo install_prefix is $(INSTALL_PREFIX) @mkdir -p $(INSTALL_PREFIX)/bin $(INSTALL_PREFIX)/share diff --git a/src/NWints/api/exactd_mem.F b/src/NWints/api/exactd_mem.F index 54525685b4..bc2aedc5de 100644 --- a/src/NWints/api/exactd_mem.F +++ b/src/NWints/api/exactd_mem.F @@ -172,7 +172,7 @@ c::local integer bra_prim, ket_prim, ket_lim integer bra_gen, ket_gen integer max_nbf_bra,max_nbf_ket, nat - integer bra_fact, ket_fact, lp + integer bra_fact, ket_fact double precision factor c #include "bas_exndcf_sfn.fh" @@ -238,11 +238,7 @@ c ket_gen = 1 endif c -c must be larger than NPP*Lp3*ncenters (line 340 of hf1d.F) - lp=bra_type+ket_type+1 - memdum= (((lp+1)*(lp+2)*(lp+3))/6* - * nat*bra_prim*ket_prim)*125/100 - memdum=max(memdum,60000000) + memdum = 60 000 000 nint = int_unint(brain,ibc,ketin,ikc,0,0,0,0) call hf1d( & dbl_mb(mb_exndcf(1,1)), dbl_mb(mb_exndcf(1,1)), diff --git a/src/NWints/auxil/nmcoef2c.F b/src/NWints/auxil/nmcoef2c.F index 581a913671..b75ef1c109 100644 --- a/src/NWints/auxil/nmcoef2c.F +++ b/src/NWints/auxil/nmcoef2c.F @@ -20,7 +20,6 @@ c::local integer ip, j, index logical warning logical oldway - double precision factor2,summin c oldway = .false. c @@ -39,6 +38,7 @@ c... number of integrals & BASIS_ERR) nbf = (l+1)*(l+2)/2 nint = nbf*nbf + if (.not.oldway) then * *... *... normalize for overlap of basis function in all space @@ -68,7 +68,6 @@ c... number of integrals *... * sum = 0.0d00 - call dfill(nbf,0d0,scr(lscr-nbf+1),1) do i = 1,np do j = i,np *debug: write(6,*)' ' @@ -82,20 +81,15 @@ c... number of integrals & xyz,z(j),cc(j),1,1,l, & xyz,dumexp,dumcof,1,1,0, & scr,nint,.false.,.false.,.false.,.false., - & scr(1+nint),(lscr-nint-nbf)) - if(oldway) then + & scr(1+nint),(lscr-nint)) * find minimum diagonal element - call find_min_diag_nmcoef2c(scr,nbf,factor) + call find_min_diag_nmcoef2c(scr,nbf,factor) *debug: write(6,*)' sum 1 ', sum, factor - if(i.ne.j) factor = factor*2d0 - sum = sum + factor + if(i.ne.j) factor = factor*2d0 + sum = sum + factor *debug: write(6,*)' sum 2 ', sum - else - call sum_diag_nmcoef2c(scr(lscr-nbf+1),scr,nbf,i.eq.j) - endif enddo enddo - if(.not.oldway) sum=minval(scr(lscr-nbf+1:lscr)) *debug: write(6,*)' sum final ', sum factor = 1.0d00/sqrt(sum) *debug: write(6,*)' factor ',factor @@ -103,6 +97,38 @@ c... number of integrals cc(i) = cc(i)*factor enddo c + else + call hf2 ( + & xyz,z,cc,np,1,l, + & xyz,dumexp,dumcof,1,1,0, + & xyz,z,cc,np,1,l, + & xyz,dumexp,dumcof,1,1,0, + & scr,nint,.false.,.false.,.false.,.false., + & scr(1+nint),(lscr-nint)) +* +crak:-- +c.. find minimum diagonal element +c + factor = abs(scr(1)) + index = 0 + do i = 1,nbf + do j = 1,nbf + index = index + 1 + if (i.eq.j) then + if (abs(scr(index)).gt.1.0d-05) then + factor = min(factor,abs(scr(index))) + endif +*debug: write(6,*)'factor ',factor,' val ',scr(index) + endif + enddo + enddo + factor = 1.0d00/sqrt(factor) +c +c... normalize contraction coefficients + do i = 1, np + cc(i) = cc(i)*factor + enddo + endif *debug:* compute sum of squares *debug: factor = 0.0d00 *debug: do ip = 1,np @@ -163,30 +189,17 @@ c *debug: write(6,*)' nr = ',nr factor = abs(buf(1,1)) negative = buf(1,1).lt.0.0d00 - do i = 2,nr -*debug: write(6,10000)i,buf(i,i) - if (abs(buf(i,i)).lt.factor) then - factor = abs(buf(i,i)) - negative = buf(i,i) .lt. 0.0d00 - endif + do i = 1,nr + do j = 1,nr + if (i.eq.j) then +*debug: write(6,10000)i,j,buf(i,j) + if (abs(buf(i,j)).lt.factor) then + factor = abs(buf(i,j)) + negative = buf(i,j) .lt. 0.0d00 + endif + endif + enddo enddo if (negative) factor = -1.0d00*factor - write(6,*) ' findmin factor ',factor -10000 format(' findbuffer(',i3,') =',1pd20.10) - end - subroutine sum_diag_nmcoef2c(test,scr,nbf,ieqj) - implicit none - integer nbf - logical ieqj - double precision test(*),scr(nbf,*) -c - integer k - double precision fact -c - fact=1d0 - if(.not.ieqj) fact=2d0 - do k=1,nbf - test(k) = test(k) + fact*scr(k,k) - enddo - return +10000 format(' findbuffer(',i3,',',i3,') =',1pd20.10) end diff --git a/src/NWints/auxil/spcartP.fh b/src/NWints/auxil/spcartP.fh index 23bf1f33e9..089f774bbb 100644 --- a/src/NWints/auxil/spcartP.fh +++ b/src/NWints/auxil/spcartP.fh @@ -23,7 +23,7 @@ logical active_sp2c_lindx ! active ma array sp2c_lindx ? logical active_invsp2c_lindx ! active ma array sp2c_lindx ? logical active_cart_norm_scale ! active ma array cart_norm_scale ? - logical trust_dgemm ! is _dgemm_ okay + logical trust_dgemm ! is dgemm okay * parameter (sph_cart_init_value = 1731) * diff --git a/src/NWints/deriv/hf1d.F b/src/NWints/deriv/hf1d.F index 5d37f1f1ff..fcc20818e3 100644 --- a/src/NWints/deriv/hf1d.F +++ b/src/NWints/deriv/hf1d.F @@ -16,30 +16,29 @@ C> Lachlan Belcher 14 Feb 2023 & O2I,KEI,NAI,canAB,dryrun,W0,maxW0) c $Id$ - implicit none + Implicit real*8 (a-h,o-z) + Implicit integer (i-n) logical hlfdrv ! [input] if true, calculate same atom as well ! as different atom integrals. This is necessary ! when calculating the half-derivative overlap ! matrix for NADCTs - integer ictrA, ictrB !NB already used implicitly - integer NPA,NCA,La,NPB,NCB,Lb,ncenters,nint,maxw0 + integer ictrA, ictrB !NB already used implicitly Logical dryrun Logical O2I,KEI,NAI,canAB,GenCon c--> Cartesian Coordinates, Primitives & Contraction Coefficients - double precision Axyz(3),Aprims(NPA),Acoefs(NPA,NCA) - double precision Bxyz(3),Bprims(NPB),Bcoefs(NPB,NCB) + Dimension Axyz(3),Aprims(NPA),Acoefs(NPA,NCA) + Dimension Bxyz(3),Bprims(NPB),Bcoefs(NPB,NCB) c--> Nuclear Cartesian Coordinates, Charges & Inverse Exponents - double precision Cxyz(3,ncenters),zan(ncenters),exinv(ncenters) + Dimension Cxyz(3,ncenters),zan(ncenters),exinv(ncenters) c--> Blocks of Overlap, Kinetic Energy & Nuclear Attraction Integrals - Double precision bO2I(Nint,*),bKEI(Nint,*),bNAI(Nint,*) - Double Precision W0(maxW0) + Dimension bO2I(Nint,*),bKEI(Nint,*),bNAI(Nint,*) hlfdrv=.false. @@ -67,7 +66,9 @@ C------------------------------------------------------------------------- & hlfdrv) c $Id$ - implicit none + Implicit real*8 (a-h,o-z) + Implicit integer (i-n) + #include "errquit.fh" #include "stdio.fh" LOGICAL smatm ! if true, both integrals use the same atom @@ -79,31 +80,30 @@ c $Id$ ! when calculating the half-derivative overlap ! matrix for NADCTs integer ictrA, ictrB !NB already used implicitly - integer NPA,NCA,La,NPB,NCB,Lb,ncenters,nint,maxw0 Logical dryrun Logical O2I,KEI,NAI,canAB,GenCon c--> Cartesian Coordinates, Primitives & Contraction Coefficients - Double Precision Axyz(3),Aprims(NPA),Acoefs(NPA,NCA) - Double Precision Bxyz(3),Bprims(NPB),Bcoefs(NPB,NCB) + Dimension Axyz(3),Aprims(NPA),Acoefs(NPA,NCA) + Dimension Bxyz(3),Bprims(NPB),Bcoefs(NPB,NCB) c--> Nuclear Cartesian Coordinates, Charges & Inverse Exponents - Double Precision Cxyz(3,ncenters),zan(ncenters),exinv(ncenters) + Dimension Cxyz(3,ncenters),zan(ncenters),exinv(ncenters) c--> Blocks of Overlap, Kinetic Energy & Nuclear Attraction Integrals - Double Precision bO2I(Nint,*),bKEI(Nint,*),bNAI(Nint,*) + Dimension bO2I(Nint,*),bKEI(Nint,*),bNAI(Nint,*) c--> Derivative Indices - integer inder1(3,3),inder2(6,6) + Dimension inder1(3,3),inder2(6,6) c--> Scratch Space. - Double Precision W0(maxW0) + Dimension W0(maxW0) Data inder1/ 1,0,0, & 0,1,0, @@ -115,12 +115,6 @@ c--> Scratch Space. & 0,0,0,1,0,0, & 0,0,0,0,1,0, & 0,0,0,0,0,1 / -c - integer i_ALPHAp,i_Ep,i_ESp,i_ff,i_IJK,i_IPAIRp, - I i_left,i_P,i_PC,i_pf,i_R0,i_R0C,i_right, - I i_Rj,i_RS,i_Ti,i_top,i_VA,i_VB,i_VP,i_VR, - I Li, Lp,Lp3, lprod, MaxMem, MXD, - I n, NCP, nd, nder, npp c c Compute gradient of the overlap, kinetic energy, and nuclear attraction c integrals for 2 shells of contracted Gaussians functions. diff --git a/src/NWints/dk/GNUmakefile b/src/NWints/dk/GNUmakefile index 8255380961..9fc69209e0 100644 --- a/src/NWints/dk/GNUmakefile +++ b/src/NWints/dk/GNUmakefile @@ -4,7 +4,7 @@ include ../../config/makefile.h OBJ_OPTIMIZE = int_1edk_ga.o \ dk_input.o dkdiv_energy.o int_pxvp_ga.o \ - int_1edkso_ga.o dk_utils.o + int_1edkso_ga.o ifdef XLF10 OBJ = bas_create_uncont.o @@ -16,10 +16,5 @@ endif USES_BLAS = int_1edk_ga.F int_1edkso_ga.F -_PDSYEVR := $(shell [ -e ${NWCHEM_TOP}/src/tools/install/lib/libga.a ] && nm ${NWCHEM_TOP}/src/tools/install/lib/libga.a|egrep T |egrep ga_pdsyevr |awk '/ga_pdsyevr/ {print "Y"}') -ifeq ($(_PDSYEVR),Y) - LIB_DEFINES += -DUSE_PDSYEVR -endif - include ../../config/makelib.h diff --git a/src/NWints/dk/dk_utils.F b/src/NWints/dk/dk_utils.F deleted file mode 100644 index 62e3e63489..0000000000 --- a/src/NWints/dk/dk_utils.F +++ /dev/null @@ -1,23 +0,0 @@ - subroutine ga_serialcopy(g_inpg,g_inworld) - implicit none -#include "mafdecls.fh" -#include "errquit.fh" -#include "global.fh" - integer g_inpg,g_inworld -c - integer itype,dim - integer k_a,l_a,i,j -c - if(ga_nodeid().eq.0) then - call ga_inquire(g_inpg, itype, dim, dim) - if (.not. ma_push_get(MT_DBL,dim*dim,'MA temp',l_a,k_a)) - $ call errquit('serialc: ma_push_get failed MA temp', - Z 0 , MA_ERR) - call ga_get(g_inpg,1,dim,1,dim,dbl_mb(k_a),dim) - call ga_put(g_inworld,1,dim,1,dim,dbl_mb(k_a),dim) - if (.not. ma_pop_stack(l_a)) - $ call errquit('serialc: ma_pop_stack l_a',0, MA_ERR) - endif - call ga_sync() - return - end diff --git a/src/NWints/dk/int_1edk_ga.F b/src/NWints/dk/int_1edk_ga.F index fdab4843ec..f6b126f214 100644 --- a/src/NWints/dk/int_1edk_ga.F +++ b/src/NWints/dk/int_1edk_ga.F @@ -39,8 +39,6 @@ c:tex-\noindent Author: W. A. de Jong c:tex- c:tex-{\it Syntax:} c:tex-\begin{verbatim} -#define PGROUP -#define PGROUP_MAXPROC 2 subroutine int_1edk_ga(basis_in, g_in, type, kskel) c:tex-\end{verbatim} implicit none @@ -124,13 +122,9 @@ c integer ZpxVp_ga ! Unmodified pxVp for DK3 integer tmp3g_a ! Temporary g_a matrix #3 handle for ! full DK3 - integer max2,list2(PGROUP_MAXPROC),p_handle,g_inpg,g_inworld - integer comm_world - logical status integer info integer ga_cholesky,ga_llt_i external ga_cholesky,ga_llt_i - integer itype,dim c c cau = 137.0360000d0 ! Speed of light by Bernd Hess c @@ -141,25 +135,6 @@ c c c Define the dimensions of the arrays c - call ga_sync() -#ifdef PGROUP -#if defined(SCALAPACK) - call slexit - call slexit2 -#endif - max2=min(ga_nnodes(),PGROUP_MAXPROC) - do iloop=1,PGROUP_MAXPROC - list2(iloop)=iloop-1 - enddo - p_handle=ga_pgroup_create(list2,max2) - call ga_inquire(g_in, itype, dim, dim) - comm_world=ga_pgroup_get_world() - if (.not. ga_create(MT_DBL,dim,dim,'GA tmp',1,1,g_inworld)) - $ call errquit('int_1edk_ga: ga_create failed GA temp',0, - & GA_ERR) - if(ga_nodeid().lt.max2) then - call ga_pgroup_set_default(p_handle) -#endif if (.not. bas_numbf(dk_fitbas,nbf)) $ call errquit('int_1edk_ga: bas_numbf failed',0, BASIS_ERR) c @@ -207,9 +182,7 @@ c if (.not. ma_push_get(MT_DBL,nbf,'psquared',p2m_a,p2Im_a)) $ call errquit('int_1edk_ga: ma_push_get failed psquared',0, & MA_ERR) -#if defined(SCALAPACK) -! call slexit -! call slexit2 +#ifdef SCALAPACK c pdsygv is unstable since it uses the inaccurate pdsyevx cold call ga_pdsygv(Tg_a,tempg_a,Ug_a,dbl_mb(p2Im_a)) c S=chol*chol_t @@ -217,7 +190,7 @@ c S=chol*chol_t c inv(a) info = ga_llt_i('L',tempg_a,-1) c U=chol(inv(a))_t - info = ga_cholesky('L',tempg_a) + info = ga_cholesky('L',tempg_a,-1) c f_prime=U_t*f*inv(chol)*U call ga_dgemm('t','n',nbf,nbf,nbf,1.0d0,tempg_a,Tg_a,0.0d0,tmpg_a) @@ -228,9 +201,7 @@ c diag f_prime c_prime c c=inv(chol)_t*c_prime call ga_dgemm('n','n',nbf,nbf,nbf,1.0d0,tempg_a,tmpg_a, Z 0.0d0,ug_a) - call slexit - call slexit2 -#elif defined(PEIGS) && !defined(PGROUP) +#elif defined(PEIGS) call ga_diag(Tg_a,tempg_a,Ug_a,dbl_mb(p2Im_a)) #else call ga_diag_seq(Tg_a,tempg_a,Ug_a,dbl_mb(p2Im_a)) @@ -1773,7 +1744,6 @@ c c S_-1 is inverse overlap in the uncontracted basis c Scontr_uncon is the mixed basis overlap c - if (.not. bas_numbf(basis_in,nbf_in)) $ call errquit('int_1edk_ga: bas_numbf failed',0, BASIS_ERR) if (.not. ga_create(MT_DBL,nbf,nbf_in,'Mixed overlap',1,1, @@ -1795,11 +1765,7 @@ c Create overlap matrix dk_fitbas, invert to S^-1 and multiply with Mixg_a c call ga_zero(tempg_a) call int_1e_oldga(dk_fitbas,dk_fitbas,tempg_a,'overlap',.false.) -#ifdef PGROUP - call ga_matpow_serial(tempg_a, -1.0d0, 0.0d0) -#else call ga_matpow(tempg_a, -1.0d0, 0.0d0) -#endif call ga_dgemm('n','n',nbf,nbf_in,nbf,1.0d0,tempg_a,Mixg_a, $ 0.0d0,tmpg_a) call ga_copy(tmpg_a,Mixg_a) @@ -1816,18 +1782,9 @@ c call ga_zero(tempg_a) call ga_dgemm('t','n',nbf_in,nbf,nbf,1.0d0,Mixg_a, $ DKg_a,0.0d0,tempg_a) - call ga_zero(DKg_a) -#ifdef PGROUP - if (.not. ga_create(MT_DBL,dim,dim,'GA tmp',1,1,g_inpg)) - $ call errquit('int_1edk_ga: ga_create failed GA temp',0, - & GA_ERR) - call ga_zero(g_inpg) -#else - g_inpg=g_in -#endif call ga_dgemm('n','n',nbf_in,nbf_in,nbf,1.0d0,tempg_a,Mixg_a, - $ 1.0d0,g_inpg) - call ga_symmetrize(g_inpg) + $ 1.0d0,g_in) + call ga_symmetrize(g_in) c c Destroy transformation matrices Mixg_a, tempg_a and DKg_a c @@ -1838,22 +1795,6 @@ c if (.not. ga_destroy(DKg_a)) $ call errquit('int_1edk_ga: ga_destroy DKg_a',0, GA_ERR) c -#ifdef PGROUP - call ga_copy(g_inpg,g_inworld) - endif - call ga_pgroup_set_default(comm_world) - call ga_sync() -c call ga_serialcopy(g_inpg,g_inworld) - if(ga_nodeid().lt.max2) then - if (.not. ga_destroy(g_inpg)) - $ call errquit('int_1edk_ga: ga_destroy g_inpg',0, GA_ERR) - endif - call ga_add(1d0,g_inworld,1d0,g_in, g_in) - if (.not. ga_destroy(g_inworld)) - $ call errquit('int_1edk_ga: ga_destroy g_inworld',0, GA_ERR) - if(.not.ga_pgroup_destroy(p_handle)) - $ call errquit('int_1edk_ga: pgroupdestroy',0, GA_ERR) -#endif return c end diff --git a/src/NWints/simint/libsimint_source/build_simint.sh b/src/NWints/simint/libsimint_source/build_simint.sh index dcdccf1380..df69422fd0 100755 --- a/src/NWints/simint/libsimint_source/build_simint.sh +++ b/src/NWints/simint/libsimint_source/build_simint.sh @@ -127,8 +127,7 @@ fi CMAKE_VER_MAJ=$(${CMAKE} --version|cut -d " " -f 3|head -1|cut -d. -f1) CMAKE_VER_MIN=$(${CMAKE} --version|cut -d " " -f 3|head -1|cut -d. -f2) echo CMAKE_VER is ${CMAKE_VER_MAJ} ${CMAKE_VER_MIN} -echo CMAKE_VERSION_REQUIRED is ${CMAKE_VER_REQ_MAJ} ${CMAKE_VER_REQ_MIN} -if ((CMAKE_VER_MAJ < ${CMAKE_VER_REQ_MAJ})) || (((CMAKE_VER_MAJ == ${CMAKE_VER_REQ_MAJ}) && (CMAKE_VER_MIN < ${CMAKE_VER_REQ_MIN}))); then +if ((CMAKE_VER_MAJ < 3)) || (((CMAKE_VER_MAJ == 3) && (CMAKE_VER_MIN < 24))); then cmake_instdir=../../../libext/libext_utils/ get_cmake_release $cmake_instdir echo PATH is $PATH @@ -223,7 +222,7 @@ if [[ ${FC_EXTRA} == gfortran || ${FC_EXTRA} == flang || ${FC_EXTRA} == armflan fi elif [ ${FC} == xlf ] || [ ${FC} == xlf_r ] || [ ${FC} == xlf90 ]|| [ ${FC} == xlf90_r ]; then Fortran_FLAGS=" -qintsize=8 -qextname -qpreprocess" -elif [[ ${FC} == ifort || ${FC} == ifx || (${FC} == ftn && ${PE_ENV} == INTEL) ]]; then +elif [[ ${FC} == ifort || (${FC} == ftn && ${PE_ENV} == INTEL) ]]; then Fortran_FLAGS="-i8 -fpp" elif [ ${FC} == ftn ] && [ ${PE_ENV} == CRAY ]; then Fortran_FLAGS=" -ffree -s integer64 -e F " diff --git a/src/NWints/simint/module/GNUmakefile b/src/NWints/simint/module/GNUmakefile index ba99904724..2047d94993 100644 --- a/src/NWints/simint/module/GNUmakefile +++ b/src/NWints/simint/module/GNUmakefile @@ -11,6 +11,7 @@ ifdef SIMINT_GRADIENT LIB_DEFINES += -DSIMINT_GRADIENT endif + HEADERS = LIBRARY = libnwints.a diff --git a/src/NWints/simint/module/nwcsim_module.F b/src/NWints/simint/module/nwcsim_module.F index 6a207b395e..e368b1338a 100644 --- a/src/NWints/simint/module/nwcsim_module.F +++ b/src/NWints/simint/module/nwcsim_module.F @@ -7,12 +7,11 @@ c use ISO_FORTRAN_ENV #define SIMINT_SCREEN_SCHWARZ 1 #define SIMINT_SCREEN_FASTSCHWARZ 2 C shells - integer, parameter :: max_bases=4 - type(c_simint_shell), target :: smnt_sh(nw_max_shells,max_bases) + type(c_simint_shell), target :: smnt_sh(nw_max_shells,3) c dummy shell for 3c- - type(c_simint_shell), target :: zero_sh(nw_max_shells,max_bases) + type(c_simint_shell), target :: zero_sh(nw_max_shells,3) type(c_simint_multi_shellpair), target :: bra_msh, ket_msh - integer :: nwcsim_noshell(max_bases), nwcsim_bas(max_bases) + integer :: nwcsim_noshell(3), nwcsim_bas(3) integer :: nwcsim_nbas logical :: nwcsim_initialized = .false. double precision :: smnt_screen_tol diff --git a/src/NWints/simint/source/nwcsim_facef90.F b/src/NWints/simint/source/nwcsim_facef90.F index b78f4f0630..fd4283677b 100644 --- a/src/NWints/simint/source/nwcsim_facef90.F +++ b/src/NWints/simint/source/nwcsim_facef90.F @@ -15,18 +15,18 @@ #include "rtdb.fh" #include "stdio.fh" #include "nwcsim.fh" -c use iso_c_binding - integer rtdb,nbas,bases(max_bases) +c use iso_c_binding + integer rtdb,nbas,bases(3) integer :: num_der c type(c_simint_multi_shellpair), target :: msh + double precision :: alpha(3), coef(3) integer :: ibasis,basis,bas logical cart_2_sphe integer :: geom, natoms integer :: max_der, max_ang integer :: mxmx - integer :: iat,icset,ic1,ic2 - integer :: nprim, l - integer :: ncontr, isphere + integer :: iat,icset,ic1,ic2, nprim + integer :: l, ncontr, isphere character*16 tag integer l_coef,k_coef,l_exp,k_exp double precision coord(3) @@ -47,9 +47,9 @@ c fetch stuff from rtdb c reset screen_tol when screening is off if(smnt_screen_method.eq.SIMINT_SCREEN_NONE)smnt_screen_tol=0d0 - if(nbas.gt.max_bases) call errquit( - C ' simint interface not tested yet for no basis gt ', - M max_bases, 0) +c stick to nbas>=2 for now + if(nbas.gt.2) call errquit( + C ' simint interface not ready for no basis gt 2',0,0) c init max_der=0 #ifdef SIMINT_GRADIENT @@ -168,7 +168,7 @@ c iszb_2e4c=isz_2e4c implicit none #include "errquit.fh" integer nbas ! [in] - integer bases(max_bases) ! [in] + integer bases(3) ! [in] c integer icsh,ibasis,bas character*14 pname diff --git a/src/basis/basP.fh b/src/basis/basP.fh index 1657e28456..c939086150 100644 --- a/src/basis/basP.fh +++ b/src/basis/basP.fh @@ -234,7 +234,6 @@ c.. incore structures integer bas_nassoc logical bsactive logical bas_spherical - logical bas_upcase logical bas_any_gc logical bas_any_sp_shell c @@ -260,7 +259,6 @@ c......... above for each basis is stored ... below is in-core & bas_spherical(nbasis_bsmx), & bas_any_gc(nbasis_bsmx), & bas_any_sp_shell(nbasis_bsmx), - L bas_upcase(nbasis_bsmx), & bas_norm_id(nbasis_bsmx), & angular_bs(nbasis_bsmx), & nbfmax_bs(nbasis_bsmx), diff --git a/src/basis/bas_input.F b/src/basis/bas_input.F index 82367ba867..2a3e6cd9bf 100644 --- a/src/basis/bas_input.F +++ b/src/basis/bas_input.F @@ -12,7 +12,7 @@ c $Id$ c c basis [] [library [] [file ] \ c [spherical|cartesian] [segment||nosegment] [print|noprint]\ -c [ecpset ecp_name] [soset so_name] [rel] [bse] [uppercase] +c [ecpset ecp_name] [soset so_name] [rel] [bse] c c tag library [tag in library] [file ] c tag @@ -53,24 +53,23 @@ c::passed integer rtdb ! [input] handle to database c::local integer nopt - parameter (nopt = 14) + parameter (nopt = 13) character*10 opts(nopt) character*255 test, name, filename, standard character*255 ecpname, soname character*256 mydir character*1000 errmsg - logical status, ospherical, osegment, oprint, oupcase + logical status, ospherical, osegment, oprint logical o_add_ecpname, o_add_soname logical oHas_Star logical oIs_ecp, oIs_so, oIs_rel integer ind, basis - logical bas_add_ucnt_init, bas_set_spherical, bas_add_ucnt_tidy, - B bas_set_upcase - external bas_add_ucnt_init, bas_set_spherical,bas_set_upcase + logical bas_add_ucnt_init, bas_set_spherical, bas_add_ucnt_tidy + external bas_add_ucnt_init, bas_set_spherical data opts / & 'spherical', 'cartesian', 'segment', 'nosegment', 'library', & 'file', 'print', 'noprint', 'ecpset', 'soset', - & 'version', 'rel','bse', 'uppercase'/ + & 'version', 'rel','bse'/ c ecpname = ' ' soname = ' ' @@ -106,7 +105,6 @@ c o_add_soname = .false. ! Default is to not associate a so name oIs_rel = .false. ! Default is nonrelativistic oHas_Star = .false. ! Default, not using star-tags - oupcase = .false. ! Default is do not upper case ouput c 10 if (inp_a(test)) then c @@ -124,7 +122,7 @@ c endif c goto (100, 200, 300, 400, 500, 600, 700, 800, 900, 1000, - & 1100,1200,1300,1400) ind + & 1100,1200,1300) ind goto 10000 c c spherical @@ -214,13 +212,6 @@ c 01300 continue mydir='libraries.bse' goto 10 -c -c -c uppercase bs_tags -c -01400 continue - oupcase=.true. - goto 10 c endif c @@ -279,9 +270,6 @@ c & BASIS_ERR) if (.not. bas_set_spherical(basis, ospherical)) & call errquit - & (' bas_set_spherical failed ',911, BASIS_ERR) - if (.not. bas_set_upcase(basis, oupcase)) - & call errquit & (' bas_set_spherical failed ',911, BASIS_ERR) call bas_input_body(basis, osegment, oIs_rel, oHas_Star) diff --git a/src/basis/basis.F b/src/basis/basis.F index 3c3116cfa2..4915831234 100644 --- a/src/basis/basis.F +++ b/src/basis/basis.F @@ -330,7 +330,6 @@ c bas_spherical(basis) = .false. bas_any_gc(basis) = .false. bas_any_sp_shell(basis) = .false. - bas_upcase = .false. c h_tmp = exndcf(H_exndcf,basis) if (h_tmp .ne. -1) then @@ -550,8 +549,6 @@ c::-local endif enddo dum_tag = bs_tags(i_tag,basis) - if (bas_upcase(basis)) call inp_ucase(dum_tag) - tmp1 = inp_strlen(bs_stdname(i_tag,basis)) if (tmp1 .lt. (30-1)) then tmp2 = (30-tmp1)/2 @@ -666,7 +663,6 @@ c:: local *. . . . . . . . . . . ! Room for tag+space+(+element+) = 16+1+1+16+1 character*35 buffer character*12 polynomial - character*16 case_tag c #include "bas_exndcf.fh" #include "ecpso_sfnP.fh" @@ -727,11 +723,8 @@ c $ atn)) then len_tag = inp_strlen(bs_tags(i,basis)) len_ele = inp_strlen(element) - case_tag=bs_tags(i,basis) - if (bas_upcase(basis)) call inp_ucase(case_tag) - write(buffer,'(a,'' ('',a,'')'')') - $ case_tag(1:len_tag), element(1:len_ele) + $ bs_tags(i,basis)(1:len_tag), element(1:len_ele) else buffer = bs_tags(i,basis) endif diff --git a/src/basis/basisP.F b/src/basis/basisP.F index 82e08f8c6e..efd216d499 100644 --- a/src/basis/basisP.F +++ b/src/basis/basisP.F @@ -513,24 +513,3 @@ c endif endif end - logical function bas_set_upcase(basisin, oupcase) - implicit none -#include "nwc_const.fh" -#include "basP.fh" -#include "basdeclsP.fh" -c - integer basisin ! [input] basis set handle - logical oupcase ! [input] logical for upcase setting -c - integer basis -c - bas_set_upcase = .false. -c - basis = basisin + BASIS_HANDLE_OFFSET - if (oupcase) then - bas_upcase(basis) = .true. - else - bas_upcase(basis) = .false. - endif - bas_set_upcase = .true. - end diff --git a/src/basis/libraries/ma-qzvp b/src/basis/libraries/ma-qzvp deleted file mode 100644 index 98f5c35e2a..0000000000 --- a/src/basis/libraries/ma-qzvp +++ /dev/null @@ -1,6135 +0,0 @@ -# ma-qzvp -# Elements References -# -------- ---------- -# H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn: F. Weigend, R. Ahlrichs Phys. Chem. Chem. Phys. 7 3297, (2005); J. Zheng, X. Xu, and D. G. Truhlar Theor. Chem. Acc. 128, 295-305 (2010) -# -basis "H_ma-qzvp" SPHERICAL -H S - 1.9069169E+02 0.0007082 - 2.8605532E+01 0.0054679 - 6.5095943E+00 0.0279666 - 1.8412455E+00 0.1076454 -H S - 5.9853725E-01 1.0000000 -H S - 2.1397624E-01 1.0000000 -H S - 8.0316286E-02 1.0000000 -H P - 2.2920000E+00 1.0000000 -H P - 8.3800000E-01 1.0000000 -H P - 2.9200000E-01 1.0000000 -H D - 2.0620000E+00 1.0000000 -H D - 6.6200000E-01 1.0000000 -H F - 1.3970000E+00 1.0000000 -END - -basis "He_ma-qzvp" SPHERICAL -He S - 1.1446471E+03 0.0003586 - 1.7164597E+02 0.0027725 - 3.9066056E+01 0.0142419 - 1.1051402E+01 0.0554574 - 3.5725574E+00 0.1617051 -He S - 1.2429416E+00 1.0000000 -He S - 4.4807669E-01 1.0000000 -He S - 1.6411579E-01 1.0000000 -He P - 5.9940000E+00 1.0000000 -He P - 1.7450000E+00 1.0000000 -He P - 5.6000000E-01 1.0000000 -He D - 4.2990000E+00 1.0000000 -He D - 1.2230000E+00 1.0000000 -He F - 2.6800000E+00 1.0000000 -He S - 5.4705264E-02 1.0000000 -He P - 1.8666667E-01 1.0000000 -END - -basis "Li_ma-qzvp" SPHERICAL -Li S - 1.4853977E+04 0.0000427 - 2.2252236E+03 0.0003324 - 5.0488739E+02 0.0017518 - 1.4245848E+02 0.0073478 - 4.6315600E+01 0.0258998 - 1.6655335E+01 0.0766707 - 6.4331186E+00 0.1827608 - 2.6027044E+00 0.3265543 - 1.0897245E+00 0.3700043 -Li S - 4.4236596E+00 0.1112099 - 1.2356395E+00 0.7998734 -Li S - 4.6067471E-01 1.0000000 -Li S - 9.6617167E-02 1.0000000 -Li S - 4.5915452E-02 1.0000000 -Li S - 2.1140049E-02 1.0000000 -Li P - 3.2605109E+00 0.0086505 - 6.5003043E-01 0.0476141 - 1.6941671E-01 0.2100114 -Li P - 5.5732344E-02 1.0000000 -Li P - 2.0489959E-02 1.0000000 -Li P - 3.3270000E+00 1.0000000 -Li D - 2.3000000E-01 1.0000000 -Li D - 7.5700000E-02 1.0000000 -Li F - 1.3500000E-01 1.0000000 -Li S - 7.0466829E-03 1.0000000 -Li P - 6.8299864E-03 1.0000000 -END - -basis "Be_ma-qzvp" SPHERICAL -Be S - 2.9646704E+04 0.0000379 - 4.4287614E+03 0.0002961 - 1.0054701E+03 0.0015572 - 2.8415340E+02 0.0065323 - 9.2504356E+01 0.0231169 - 3.3311016E+01 0.0694585 - 1.2911553E+01 0.1701437 - 5.2665497E+00 0.3168271 -Be S - 2.2995386E+01 0.0817911 - 6.6236354E+00 0.8000004 -Be S - 2.2289595E+00 1.0000000 -Be S - 9.5302433E-01 1.0000000 -Be S - 2.4651602E-01 1.0000000 -Be S - 1.0153895E-01 1.0000000 -Be S - 4.1551375E-02 1.0000000 -Be P - 1.4099789E+01 0.0038509 - 3.1803188E+00 0.0241524 - 9.0489220E-01 0.0979269 - 3.0411586E-01 0.2947038 -Be P - 1.1302607E-01 1.0000000 -Be P - 4.2831734E-02 1.0000000 -Be P - 6.4000000E+00 1.0000000 -Be D - 3.6000000E-01 1.0000000 -Be D - 9.0000000E-02 1.0000000 -Be F - 2.9000000E-01 1.0000000 -Be S - 1.3850458E-02 1.0000000 -Be P - 1.4277245E-02 1.0000000 -END - -basis "B_ma-qzvp" SPHERICAL -B S - 4.6447667E+04 0.0000384 - 6.9576889E+03 0.0002984 - 1.5834428E+03 0.0015645 - 4.4846601E+02 0.0065477 - 1.4628639E+02 0.0231390 - 5.2784386E+01 0.0696158 - 2.0519396E+01 0.1711964 - 8.4185659E+00 0.3191319 -B S - 3.6510018E+01 0.0789906 - 1.0541854E+01 0.7892638 -B S - 3.6004091E+00 1.0000000 -B S - 1.5617024E+00 1.0000000 -B S - 4.4997371E-01 1.0000000 -B S - 1.8075230E-01 1.0000000 -B S - 7.1596696E-02 1.0000000 -B P - 7.2240463E+01 0.0008654 - 1.6807707E+01 0.0068762 - 5.2259411E+00 0.0309767 - 1.8508351E+00 0.1043236 - 7.2206783E-01 0.2616414 -B P - 2.9491018E-01 1.0000000 -B P - 1.2201142E-01 1.0000000 -B P - 4.9865394E-02 1.0000000 -B D - 1.1100000E+00 1.0000000 -B D - 4.0200000E-01 1.0000000 -B D - 1.4500000E-01 1.0000000 -B F - 8.8200000E-01 1.0000000 -B F - 3.1100000E-01 1.0000000 -B G - 6.7300000E-01 1.0000000 -B S - 2.3865565E-02 1.0000000 -B P - 1.6621798E-02 1.0000000 -END - -basis "C_ma-qzvp" SPHERICAL -C S - 6.7025071E+04 0.0000387 - 1.0039987E+04 0.0003011 - 2.2849317E+03 0.0015788 - 6.4714122E+02 0.0066087 - 2.1109472E+02 0.0233671 - 7.6177644E+01 0.0704207 - 2.9633839E+01 0.1736034 - 1.2187785E+01 0.3229231 -C S - 5.3026006E+01 0.0748974 - 1.5258503E+01 0.7613622 -C S - 5.2403957E+00 1.0000000 -C S - 2.2905022E+00 1.0000000 -C S - 6.9673283E-01 1.0000000 -C S - 2.7599337E-01 1.0000000 -C S - 1.0739884E-01 1.0000000 -C P - 1.0512555E+02 0.0008465 - 2.4884461E+01 0.0066274 - 7.8637231E+00 0.0301204 - 2.8407002E+00 0.0999514 - 1.1227137E+00 0.2382630 -C P - 4.6050726E-01 1.0000000 -C P - 1.8937531E-01 1.0000000 -C P - 7.5983792E-02 1.0000000 -C D - 1.8480000E+00 1.0000000 -C D - 6.4900000E-01 1.0000000 -C D - 2.2800000E-01 1.0000000 -C F - 1.4190000E+00 1.0000000 -C F - 4.8500000E-01 1.0000000 -C G - 1.0110000E+00 1.0000000 -C S - 3.5799615E-02 1.0000000 -C P - 2.5327931E-02 1.0000000 -END - -basis "N_ma-qzvp" SPHERICAL -N S - 9.0726889E+04 0.0000393 - 1.3590529E+04 0.0003051 - 3.0929884E+03 0.0016001 - 8.7599876E+02 0.0066983 - 2.8574470E+02 0.0236901 - 1.0311913E+02 0.0714554 - 4.0128557E+01 0.1763277 - 1.6528096E+01 0.3267759 -N S - 6.9390961E+01 0.0800521 - 2.0428201E+01 0.7826806 -N S - 7.1292588E+00 1.0000000 -N S - 3.1324305E+00 1.0000000 -N S - 9.8755779E-01 1.0000000 -N S - 3.8765721E-01 1.0000000 -N S - 1.4909883E-01 1.0000000 -N P - 1.5005743E+02 -0.0008622 - 3.5491599E+01 -0.0068571 - 1.1247864E+01 -0.0317957 - 4.0900305E+00 -0.1053740 - 1.6220573E+00 -0.2451971 -N P - 6.6442262E-01 1.0000000 -N P - 2.7099770E-01 1.0000000 -N P - 1.0688750E-01 1.0000000 -N D - 2.8370000E+00 1.0000000 -N D - 9.6800000E-01 1.0000000 -N D - 3.3500000E-01 1.0000000 -N F - 2.0270000E+00 1.0000000 -N F - 6.8500000E-01 1.0000000 -N G - 1.4270000E+00 1.0000000 -N S - 4.9699610E-02 1.0000000 -N P - 3.5629167E-02 1.0000000 -END - -basis "O_ma-qzvp" SPHERICAL -O S - 1.1650647E+05 0.0000404 - 1.7504350E+04 0.0003126 - 3.9934513E+03 0.0016341 - 1.1330063E+03 0.0068283 - 3.6999570E+02 0.0241244 - 1.3362074E+02 0.0727302 - 5.2035644E+01 0.1793443 - 2.1461939E+01 0.3305959 -O S - 8.9835051E+01 0.0964687 - 2.6428011E+01 0.9411748 -O S - 9.2822825E+00 1.0000000 -O S - 4.0947729E+00 1.0000000 -O S - 1.3255349E+00 1.0000000 -O S - 5.1877231E-01 1.0000000 -O S - 1.9772676E-01 1.0000000 -O P - 1.9115256E+02 0.0025116 - 4.5233357E+01 0.0200392 - 1.4353466E+01 0.0936091 - 5.2422372E+00 0.3061813 - 2.0792419E+00 0.6781050 -O P - 8.4282371E-01 1.0000000 -O P - 3.3617695E-01 1.0000000 -O P - 1.2863998E-01 1.0000000 -O D - 3.7750000E+00 1.0000000 -O D - 1.3000000E+00 1.0000000 -O D - 4.4400000E-01 1.0000000 -O F - 2.6660000E+00 1.0000000 -O F - 8.5900000E-01 1.0000000 -O G - 1.8460000E+00 1.0000000 -O S - 6.5908922E-02 1.0000000 -O P - 4.2879993E-02 1.0000000 -END - -basis "F_ma-qzvp" SPHERICAL -F S - 1.3253597E+05 0.0000474 - 1.9758113E+04 0.0003707 - 4.4851997E+03 0.0019451 - 1.2738151E+03 0.0080573 - 4.1893831E+02 0.0279929 - 1.5255722E+02 0.0827351 - 5.9821525E+01 0.1985417 - 2.4819077E+01 0.3486063 -F S - 1.0074447E+02 0.1050507 - 3.0103728E+01 0.9406847 -F S - 1.0814283E+01 1.0000000 -F S - 4.8172887E+00 1.0000000 -F S - 1.6559334E+00 1.0000000 -F S - 6.4893520E-01 1.0000000 -F S - 2.4778105E-01 1.0000000 -F P - 2.4096654E+02 0.0030390 - 5.7020700E+01 0.0243577 - 1.8126952E+01 0.1144293 - 6.6457405E+00 0.3706466 - 2.6375723E+00 0.7979155 -F P - 1.0638217E+00 1.0000000 -F P - 4.1932563E-01 1.0000000 -F P - 1.5747588E-01 1.0000000 -F D - 5.0140000E+00 1.0000000 -F D - 1.7250000E+00 1.0000000 -F D - 5.8600000E-01 1.0000000 -F F - 3.5620000E+00 1.0000000 -F F - 1.1480000E+00 1.0000000 -F G - 2.3760000E+00 1.0000000 -F S - 8.2593682E-02 1.0000000 -F P - 5.2491961E-02 1.0000000 -END - -basis "Ne_ma-qzvp" SPHERICAL -Ne S - 1.6067628E+05 0.0000474 - 2.3953195E+04 0.0003707 - 5.4375064E+03 0.0019451 - 1.5442741E+03 0.0080573 - 5.0788814E+02 0.0279929 - 1.8494848E+02 0.0827351 - 7.2522952E+01 0.1985417 - 3.0088714E+01 0.3486063 -Ne S - 1.2068435E+02 0.1040060 - 3.6074295E+01 0.9199999 -Ne S - 1.3052091E+01 1.0000000 -Ne S - 5.7974783E+00 1.0000000 -Ne S - 2.0478627E+00 1.0000000 -Ne S - 8.0214572E-01 1.0000000 -Ne S - 3.0548672E-01 1.0000000 -Ne P - 4.9843397E+02 0.0004312 - 1.1814109E+02 0.0036206 - 3.8032530E+01 0.0182453 - 1.4183732E+01 0.0651330 - 5.7864191E+00 0.1670892 - 2.4599622E+00 0.2926802 -Ne P - 1.0421999E+00 1.0000000 -Ne P - 4.2987749E-01 1.0000000 -Ne P - 1.6889708E-01 1.0000000 -Ne D - 6.4710000E+00 1.0000000 -Ne D - 2.2130000E+00 1.0000000 -Ne D - 7.4700000E-01 1.0000000 -Ne F - 4.6570000E+00 1.0000000 -Ne F - 1.5240000E+00 1.0000000 -Ne G - 2.9830000E+00 1.0000000 -Ne S - 1.0182891E-01 1.0000000 -Ne P - 5.6299028E-02 1.0000000 -END - -basis "Na_ma-qzvp" SPHERICAL -Na S - 3.7985220E+05 0.0000207 - 5.6886006E+04 0.0001607 - 1.2942702E+04 0.0008446 - 3.6643018E+03 0.0035519 - 1.1947417E+03 0.0127540 - 4.3098193E+02 0.0398955 - 1.6783169E+02 0.1072015 - 6.9306669E+01 0.2333952 - 2.9951171E+01 0.3633308 - 1.3380791E+01 0.3054477 -Na S - 1.2174011E+02 0.0361424 - 3.7044143E+01 0.2882096 - 1.3995423E+01 0.7933738 -Na S - 5.9827797E+00 1.0000000 -Na S - 2.4830455E+00 1.0000000 -Na S - 1.0452506E+00 1.0000000 -Na S - 4.3875640E-01 1.0000000 -Na S - 6.5595633E-02 1.0000000 -Na S - 3.0561925E-02 1.0000000 -Na S - 1.5509064E-02 1.0000000 -Na P - 6.9077627E+02 0.0003748 - 1.6382806E+02 0.0031775 - 5.2876461E+01 0.0163336 - 1.9812270E+01 0.0597549 - 8.1320379E+00 0.1587933 - 3.4969068E+00 0.2904936 - 1.5117244E+00 0.3636813 - 6.4479295E-01 0.2819587 -Na P - 2.6145823E-01 1.0000000 -Na P - 1.1704726E-01 1.0000000 -Na P - 4.0494748E-02 1.0000000 -Na P - 1.5666707E-02 1.0000000 -Na D - 2.9000000E+00 1.0000000 -Na D - 2.3000000E-01 1.0000000 -Na D - 7.5700000E-02 1.0000000 -Na F - 1.3500000E-01 1.0000000 -Na S - 5.1696880E-03 1.0000000 -Na P - 5.2222358E-03 1.0000000 -END - -basis "Mg_ma-qzvp" SPHERICAL -Mg S - 6.0596779E+05 0.0000144 - 9.0569095E+04 0.0001125 - 2.0574253E+04 0.0005926 - 5.8186285E+03 0.0024989 - 1.8956296E+03 0.0090231 - 6.8345941E+02 0.0285799 - 2.6618220E+02 0.0790645 - 1.1011220E+02 0.1826934 - 4.7777041E+01 0.3215719 - 2.1542166E+01 0.3502826 -Mg S - 1.7412136E+02 0.0229311 - 5.3484972E+01 0.1915178 - 2.0500213E+01 0.6115571 -Mg S - 9.8056827E+00 1.0000000 -Mg S - 3.5402989E+00 1.0000000 -Mg S - 1.5450850E+00 1.0000000 -Mg S - 6.6540195E-01 1.0000000 -Mg S - 1.4355439E-01 1.0000000 -Mg S - 6.6624673E-02 1.0000000 -Mg S - 2.9772648E-02 1.0000000 -Mg P - 8.9320461E+02 0.0003496 - 2.1178258E+02 0.0029812 - 6.8443201E+01 0.0155178 - 2.5727265E+01 0.0575787 - 1.0606634E+01 0.1561031 - 4.5934126E+00 0.2923091 - 2.0100470E+00 0.3721902 - 8.7384842E-01 0.2757809 -Mg P - 3.5615077E-01 1.0000000 -Mg P - 1.8995954E-01 1.0000000 -Mg P - 7.4580136E-02 1.0000000 -Mg P - 2.9221641E-02 1.0000000 -Mg D - 3.8100000E+00 1.0000000 -Mg D - 6.5000000E-01 1.0000000 -Mg D - 2.0000000E-01 1.0000000 -Mg D - 5.2000000E-02 1.0000000 -Mg F - 1.6000000E-01 1.0000000 -Mg S - 9.9242161E-03 1.0000000 -Mg P - 9.7405471E-03 1.0000000 -END - -basis "Al_ma-qzvp" SPHERICAL -Al S - 7.5455078E+05 0.0000134 - 1.1299939E+05 0.0001043 - 2.5715832E+04 0.0005484 - 7.2836030E+03 0.0023089 - 2.3760009E+03 0.0083310 - 8.5765468E+02 0.0264180 - 3.3438923E+02 0.0734436 - 1.3848505E+02 0.1718404 - 6.0150369E+01 0.3104198 - 2.7127611E+01 0.3566919 -Al S - 2.2536500E+02 0.0215220 - 6.9341968E+01 0.1853178 - 2.6619336E+01 0.6353318 -Al S - 1.2349421E+01 1.0000000 -Al S - 4.5878786E+00 1.0000000 -Al S - 2.0571338E+00 1.0000000 -Al S - 9.0864549E-01 1.0000000 -Al S - 2.4226988E-01 1.0000000 -Al S - 1.1248137E-01 1.0000000 -Al S - 4.8156493E-02 1.0000000 -Al P - 1.4896120E+03 0.0002018 - 3.5301399E+02 0.0017508 - 1.1440764E+02 0.0094425 - 4.3312186E+01 0.0368680 - 1.8027322E+01 0.1089287 - 7.9675432E+00 0.2326590 - 3.6090400E+00 0.3464359 - 1.6456082E+00 0.3344081 -Al P - 3.4731187E+01 0.0178231 - 1.2553084E+00 -0.5999126 -Al P - 7.3635534E-01 1.0000000 -Al P - 2.4686466E-01 1.0000000 -Al P - 9.4821972E-02 1.0000000 -Al P - 3.6214166E-02 1.0000000 -Al D - 1.9700000E+00 1.0000000 -Al D - 4.3700000E-01 1.0000000 -Al D - 1.9500000E-01 1.0000000 -Al D - 8.0000000E-02 1.0000000 -Al F - 1.5400000E-01 1.0000000 -Al F - 4.0100000E-01 1.0000000 -Al G - 3.5700000E-01 1.0000000 -Al S - 1.6052164E-02 1.0000000 -Al P - 1.2071389E-02 1.0000000 -END - -basis "Si_ma-qzvp" SPHERICAL -Si S - 9.1807070E+05 0.0000127 - 1.3748525E+05 0.0000984 - 3.1287773E+04 0.0005173 - 8.8616106E+03 0.0021785 - 2.8906943E+03 0.0078657 - 1.0434064E+03 0.0249876 - 4.0680160E+02 0.0697618 - 1.6848360E+02 0.1647336 - 7.3185629E+01 0.3028560 - 3.2998485E+01 0.3600726 -Si S - 2.7878751E+02 0.0201855 - 8.5910229E+01 0.1772041 - 3.2992604E+01 0.6358786 -Si S - 1.5033693E+01 1.0000000 -Si S - 5.7257515E+00 1.0000000 -Si S - 2.6146521E+00 1.0000000 -Si S - 1.1757833E+00 1.0000000 -Si S - 3.5432331E-01 1.0000000 -Si S - 1.6248336E-01 1.0000000 -Si S - 6.8332457E-02 1.0000000 -Si P - 1.7758851E+03 0.0002019 - 4.2083787E+02 0.0017544 - 1.3642290E+02 0.0095040 - 5.1700992E+01 0.0373257 - 2.1559456E+01 0.1108540 - 9.5559200E+00 0.2375641 - 4.3529819E+00 0.3529578 - 2.0096964E+00 0.3288593 -Si P - 4.6418154E+01 0.0258588 - 1.9076418E+00 -0.5987487 -Si P - 9.2337222E-01 1.0000000 -Si P - 3.4515720E-01 1.0000000 -Si P - 1.3656835E-01 1.0000000 -Si P - 5.2987061E-02 1.0000000 -Si D - 2.6450000E+00 1.0000000 -Si D - 6.0800000E-01 1.0000000 -Si D - 2.7200000E-01 1.0000000 -Si D - 1.1300000E-01 1.0000000 -Si F - 2.1200000E-01 1.0000000 -Si F - 5.4100000E-01 1.0000000 -Si G - 4.6100000E-01 1.0000000 -Si S - 2.2777486E-02 1.0000000 -Si P - 1.7662354E-02 1.0000000 -END - -basis "P_ma-qzvp" SPHERICAL -P S - 1.0905617E+06 0.0000121 - 1.6331639E+05 0.0000944 - 3.7166607E+04 0.0004962 - 1.0526881E+04 0.0020900 - 3.4339976E+03 0.0075489 - 1.2395360E+03 0.0240104 - 4.8327456E+02 0.0672315 - 2.0016912E+02 0.1597867 - 8.6960395E+01 0.2973591 - 3.9211283E+01 0.3618717 -P S - 3.3675884E+02 0.0191547 - 1.0372180E+02 0.1713408 - 3.9771861E+01 0.6368966 -P S - 1.7888613E+01 1.0000000 -P S - 6.9644557E+00 1.0000000 -P S - 3.2198092E+00 1.0000000 -P S - 1.4669944E+00 1.0000000 -P S - 4.7765438E-01 1.0000000 -P S - 2.1637789E-01 1.0000000 -P S - 9.0235894E-02 1.0000000 -P P - 2.0196711E+03 0.0002136 - 4.7860125E+02 0.0018569 - 1.5514943E+02 0.0100707 - 5.8816357E+01 0.0396052 - 2.4544513E+01 0.1173607 - 1.0883571E+01 0.2495054 - 4.9624791E+00 0.3642129 - 2.3002912E+00 0.3176413 -P P - 5.9371345E+01 0.3943292 - 3.0694591E+00 -6.3522960 -P P - 1.0634402E+00 1.0000000 -P P - 4.5022152E-01 1.0000000 -P P - 1.8267271E-01 1.0000000 -P P - 7.1610334E-02 1.0000000 -P D - 3.3430000E+00 1.0000000 -P D - 8.0700000E-01 1.0000000 -P D - 3.6500000E-01 1.0000000 -P D - 1.5400000E-01 1.0000000 -P F - 2.8000000E-01 1.0000000 -P F - 7.0300000E-01 1.0000000 -P G - 5.9700000E-01 1.0000000 -P S - 3.0078631E-02 1.0000000 -P P - 2.3870111E-02 1.0000000 -END - -basis "S_ma-qzvp" SPHERICAL -S S - 1.2734109E+06 0.0000118 - 1.9069783E+05 0.0000915 - 4.3397885E+04 0.0004809 - 1.2291810E+04 0.0020257 - 4.0097421E+03 0.0073190 - 1.4473531E+03 0.0233005 - 5.6430103E+02 0.0653862 - 2.3374506E+02 0.1561445 - 1.0156403E+02 0.2931856 - 4.5805907E+01 0.3628791 -S S - 3.9427282E+02 0.0187533 - 1.2172250E+02 0.1687073 - 4.6754126E+01 0.6380683 -S S - 2.0923008E+01 1.0000000 -S S - 8.2685568E+00 1.0000000 -S S - 3.8629346E+00 1.0000000 -S S - 1.7794685E+00 1.0000000 -S S - 6.1064260E-01 1.0000000 -S S - 2.7412269E-01 1.0000000 -S S - 1.1325939E-01 1.0000000 -S P - 2.1898930E+03 0.0002391 - 5.1894597E+02 0.0020772 - 1.6819560E+02 0.0112424 - 6.3745283E+01 0.0440699 - 2.6597033E+01 0.1291878 - 1.1774251E+01 0.2691082 - 5.3534379E+00 0.3785593 - 2.4701912E+00 0.2969213 -S P - 8.2120288E+01 -0.0394203 - 4.9523533E+00 0.6404840 -S P - 1.0828262E+00 1.0000000 -S P - 4.9271277E-01 1.0000000 -S P - 2.0483451E-01 1.0000000 -S P - 8.0743616E-02 1.0000000 -S D - 4.1590000E+00 1.0000000 -S D - 1.0190000E+00 1.0000000 -S D - 4.6400000E-01 1.0000000 -S D - 1.9400000E-01 1.0000000 -S F - 3.3500000E-01 1.0000000 -S F - 8.6900000E-01 1.0000000 -S G - 6.8300000E-01 1.0000000 -S S - 3.7753130E-02 1.0000000 -S P - 2.6914539E-02 1.0000000 -END - -basis "Cl_ma-qzvp" SPHERICAL -Cl S - 1.4674590E+06 0.0000115 - 2.1975616E+05 0.0000892 - 5.0010770E+04 0.0004691 - 1.4164824E+04 0.0019762 - 4.6207466E+03 0.0071420 - 1.6678992E+03 0.0227532 - 6.5029199E+02 0.0639598 - 2.6938037E+02 0.1533106 - 1.1706752E+02 0.2898695 - 5.2811767E+01 0.3634807 -Cl S - 4.6142770E+02 0.0180195 - 1.4212665E+02 0.1648944 - 5.4437839E+01 0.6389159 -Cl S - 2.4160770E+01 1.0000000 -Cl S - 9.7083540E+00 1.0000000 -Cl S - 4.5640697E+00 1.0000000 -Cl S - 2.1194745E+00 1.0000000 -Cl S - 7.5722365E-01 1.0000000 -Cl S - 3.3747225E-01 1.0000000 -Cl S - 1.3860775E-01 1.0000000 -Cl P - 2.5019458E+03 0.0002424 - 5.9288059E+02 0.0021080 - 1.9218089E+02 0.0114327 - 7.2875710E+01 0.0449567 - 3.0436358E+01 0.1319748 - 1.3490179E+01 0.2749364 - 6.1478071E+00 0.3834724 - 2.8450945E+00 0.2887194 -Cl P - 1.0539398E+02 -0.0343118 - 6.7369739E+00 0.6406082 -Cl P - 1.2421096E+00 1.0000000 -Cl P - 5.5669714E-01 1.0000000 -Cl P - 2.3387801E-01 1.0000000 -Cl P - 9.3164491E-02 1.0000000 -Cl D - 5.1910000E+00 1.0000000 -Cl D - 1.2760000E+00 1.0000000 -Cl D - 5.8300000E-01 1.0000000 -Cl D - 2.4300000E-01 1.0000000 -Cl F - 4.2300000E-01 1.0000000 -Cl F - 1.0890000E+00 1.0000000 -Cl G - 8.2700000E-01 1.0000000 -Cl S - 4.6202584E-02 1.0000000 -Cl P - 3.1054830E-02 1.0000000 -END - -basis "Ar_ma-qzvp" SPHERICAL -Ar S - 1.6734219E+06 0.0000112 - 2.5060175E+05 0.0000874 - 5.7030912E+04 0.0004596 - 1.6153304E+04 0.0019364 - 5.2694109E+03 0.0069994 - 1.9020316E+03 0.0223121 - 7.4157677E+02 0.0628081 - 3.0720902E+02 0.1510114 - 1.3352786E+02 0.2871366 - 6.0253381E+01 0.3638549 -Ar S - 5.2202426E+02 0.0180713 - 1.6151290E+02 0.1644922 - 6.2126369E+01 0.6389733 -Ar S - 2.7590930E+01 1.0000000 -Ar S - 1.1175529E+01 1.0000000 -Ar S - 5.2959065E+00 1.0000000 -Ar S - 2.4782799E+00 1.0000000 -Ar S - 9.1262095E-01 1.0000000 -Ar S - 4.0426068E-01 1.0000000 -Ar S - 1.6562886E-01 1.0000000 -Ar P - 2.8684505E+03 0.0002401 - 6.7971870E+02 0.0020905 - 2.2036759E+02 0.0113693 - 8.3620440E+01 0.0449020 - 3.4964323E+01 0.1323716 - 1.5525132E+01 0.2770928 - 7.0992980E+00 0.3861398 - 3.3021337E+00 0.2849293 -Ar P - 1.2878766E+02 -0.0305095 - 8.4357868E+00 0.6410162 -Ar P - 1.4618662E+00 1.0000000 -Ar P - 6.4658010E-01 1.0000000 -Ar P - 2.7229296E-01 1.0000000 -Ar P - 1.0905182E-01 1.0000000 -Ar D - 6.3150000E+00 1.0000000 -Ar D - 1.5620000E+00 1.0000000 -Ar D - 7.1500000E-01 1.0000000 -Ar D - 2.9700000E-01 1.0000000 -Ar F - 5.4300000E-01 1.0000000 -Ar F - 1.3250000E+00 1.0000000 -Ar G - 1.0070000E+00 1.0000000 -Ar S - 5.5209621E-02 1.0000000 -Ar P - 3.6350608E-02 1.0000000 -END - -basis "K_ma-qzvp" SPHERICAL -K S - 2.0220751E+06 0.0000101 - 3.0304466E+05 0.0000788 - 6.9013938E+04 0.0004138 - 1.9559245E+04 0.0017428 - 6.3838935E+03 0.0063004 - 2.3053503E+03 0.0201253 - 8.9914418E+02 0.0569661 - 3.7259500E+02 0.1388265 - 1.6197635E+02 0.2713229 - 7.3085554E+01 0.3638362 - 3.3595645E+01 0.2472446 -K S - 6.8549855E+02 0.0044367 - 2.1166163E+02 0.0425027 - 8.0851405E+01 0.1846774 - 3.5108667E+01 0.2935317 -K S - 1.4409437E+01 1.0000000 -K S - 6.8697147E+00 1.0000000 -K S - 3.2121884E+00 1.0000000 -K S - 1.2610484E+00 1.0000000 -K S - 6.1438946E-01 1.0000000 -K S - 2.7264371E-01 1.0000000 -K S - 7.7173005E-02 1.0000000 -K S - 4.0918398E-02 1.0000000 -K S - 1.7055762E-02 1.0000000 -K P - 3.4696650E+03 0.0002134 - 8.2202356E+02 0.0018638 - 2.6658407E+02 0.0102114 - 1.0128048E+02 0.0407996 - 4.2429491E+01 0.1225747 - 1.8912084E+01 0.2640583 - 8.7017779E+00 0.3822716 - 4.0854568E+00 0.2999881 - 1.8667286E+00 0.0780073 -K P - 2.7544639E+01 -0.0058223 - 9.2098894E+00 -0.0267875 - 1.7232877E+00 0.3066685 - 7.7969304E-01 0.6692794 - 3.4379048E-01 0.6037647 -K P - 1.4346682E-01 1.0000000 -K P - 6.8000000E-02 1.0000000 -K P - 3.2000000E-02 1.0000000 -K P - 1.5300000E-02 1.0000000 -K D - 1.7000000E+00 1.0000000 -K D - 5.1000000E-01 1.0000000 -K D - 1.8000000E-01 1.0000000 -K D - 5.4000000E-02 1.0000000 -K F - 2.6700000E-01 1.0000000 -K S - 5.6852541E-03 1.0000000 -K P - 5.1000000E-03 1.0000000 -END - -basis "Ca_ma-qzvp" SPHERICAL -Ca S - 2.4330754E+06 0.0000092 - 3.6416043E+05 0.0000713 - 8.2898748E+04 0.0003743 - 2.3499731E+04 0.0015763 - 7.6712246E+03 0.0057026 - 2.7702331E+03 0.0182557 - 1.0806808E+03 0.0519064 - 4.4804895E+02 0.1279124 - 1.9492008E+02 0.2558664 - 8.8039793E+01 0.3602868 - 4.0645697E+01 0.2683846 -Ca S - 7.7953332E+02 -0.0184030 - 2.4118856E+02 -0.1764944 - 9.2403869E+01 -0.7766280 - 3.9786090E+01 -1.3352155 -Ca S - 1.8195864E+01 1.0000000 -Ca S - 8.3321457E+00 1.0000000 -Ca S - 3.9190196E+00 1.0000000 -Ca S - 1.6667099E+00 1.0000000 -Ca S - 8.0891085E-01 1.0000000 -Ca S - 3.6174200E-01 1.0000000 -Ca S - 8.2379875E-02 1.0000000 -Ca S - 4.7947864E-02 1.0000000 -Ca S - 2.2308112E-02 1.0000000 -Ca P - 4.0642233E+03 0.0001978 - 9.6291551E+02 0.0017307 - 3.1234501E+02 0.0095299 - 1.1876056E+02 0.0383875 - 4.9816153E+01 0.1167926 - 2.2259679E+01 0.2563723 - 1.0286094E+01 0.3798619 - 4.8606982E+00 0.3080576 - 2.2525683E+00 0.0857560 -Ca P - 3.1467555E+01 -0.0042441 - 1.0657589E+01 -0.0195794 - 2.0505555E+00 0.2123751 - 9.4362089E-01 0.4627787 - 4.2709068E-01 0.3917750 -Ca P - 1.7788187E-01 1.0000000 -Ca P - 8.6000000E-02 1.0000000 -Ca P - 4.1500000E-02 1.0000000 -Ca P - 2.0000000E-02 1.0000000 -Ca D - 1.6924012E+01 0.0355440 - 4.4655403E+00 0.1813370 - 1.4347576E+00 0.4800206 -Ca D - 4.6552377E-01 1.0000000 -Ca D - 1.4097711E-01 1.0000000 -Ca D - 4.1467009E-02 1.0000000 -Ca F - 3.2100000E-01 1.0000000 -Ca S - 7.4360375E-03 1.0000000 -Ca P - 6.6666667E-03 1.0000000 -END - -basis "Sc_ma-qzvp" SPHERICAL -Sc S - 2.8552311E+06 0.0000085 - 4.2743334E+05 0.0000660 - 9.7233219E+04 0.0003474 - 2.7496223E+04 0.0014694 - 8.9487324E+03 0.0053411 - 3.2210397E+03 0.0172007 - 1.2520534E+03 0.0492871 - 5.1726093E+02 0.1227353 - 2.2433127E+02 0.2491018 - 1.0110552E+02 0.3588437 - 4.6684958E+01 0.2778281 -Sc S - 9.4775965E+02 0.0036123 - 2.9307263E+02 0.0356162 - 1.1170231E+02 0.1666406 - 4.7756215E+01 0.3253105 -Sc S - 2.1121984E+01 1.0000000 -Sc S - 9.7765922E+00 1.0000000 -Sc S - 4.5982699E+00 1.0000000 -Sc S - 1.9928488E+00 1.0000000 -Sc S - 9.5939954E-01 1.0000000 -Sc S - 4.2566790E-01 1.0000000 -Sc S - 9.8132196E-02 1.0000000 -Sc S - 5.6894222E-02 1.0000000 -Sc S - 2.5369907E-02 1.0000000 -Sc P - 4.6114680E+03 0.0001918 - 1.0924666E+03 0.0016802 - 3.5441923E+02 0.0092763 - 1.3483390E+02 0.0375372 - 5.6610874E+01 0.1149305 - 2.5336606E+01 0.2544681 - 1.1741313E+01 0.3799335 - 5.5697269E+00 0.3094878 - 2.5949954E+00 0.0869723 -Sc P - 3.5951198E+01 -0.0055780 - 1.2301020E+01 -0.0259338 - 2.3876558E+00 0.2748909 - 1.1031824E+00 0.5920805 - 5.0008479E-01 0.4911347 -Sc P - 2.0796509E-01 1.0000000 -Sc P - 1.0100000E-01 1.0000000 -Sc P - 4.8000000E-02 1.0000000 -Sc P - 2.3000000E-02 1.0000000 -Sc D - 7.3531180E+01 0.0022506 - 2.1764760E+01 0.0163776 - 7.9233702E+00 0.0633304 - 3.1847890E+00 0.1705621 - 1.3427790E+00 0.3011902 -Sc D - 5.6149575E-01 1.0000000 -Sc D - 2.2764074E-01 1.0000000 -Sc D - 8.5211222E-02 1.0000000 -Sc D - 3.5000000E-02 1.0000000 -Sc F - 1.4810000E+00 1.0000000 -Sc F - 3.4500000E-01 1.0000000 -Sc F - 1.1000000E-01 1.0000000 -Sc G - 2.4700000E-01 1.0000000 -Sc S - 8.4566357E-03 1.0000000 -Sc P - 7.6666667E-03 1.0000000 -END - -basis "Ti_ma-qzvp" SPHERICAL -Ti S - 3.0705489E+06 0.0000087 - 4.6077789E+05 0.0000675 - 1.0490123E+05 0.0003548 - 2.9695861E+04 0.0014978 - 9.6788893E+03 0.0054310 - 3.4901878E+03 0.0174394 - 1.3592218E+03 0.0498356 - 5.6242721E+02 0.1237963 - 2.4422296E+02 0.2505749 - 1.1016669E+02 0.3593461 - 5.0881903E+01 0.2759424 -Ti S - 9.6595431E+02 0.0041774 - 2.9927072E+02 0.0402771 - 1.1483773E+02 0.1789869 - 4.9477579E+01 0.3178304 -Ti S - 2.2982840E+01 1.0000000 -Ti S - 1.0518305E+01 1.0000000 -Ti S - 4.9774391E+00 1.0000000 -Ti S - 2.1339847E+00 1.0000000 -Ti S - 1.0342457E+00 1.0000000 -Ti S - 4.6199775E-01 1.0000000 -Ti S - 1.0621264E-01 1.0000000 -Ti S - 5.4340347E-02 1.0000000 -Ti S - 2.5110217E-02 1.0000000 -Ti P - 5.1696755E+03 0.0001880 - 1.2250962E+03 0.0016473 - 3.9760052E+02 0.0091105 - 1.5136155E+02 0.0369875 - 6.3613322E+01 0.1137633 - 2.8514560E+01 0.2534521 - 1.3248003E+01 0.3801940 - 6.3048808E+00 0.3098914 - 2.9493526E+00 0.0874189 -Ti P - 4.0738772E+01 -0.0073234 - 1.4062358E+01 -0.0342826 - 2.7460681E+00 0.3565501 - 1.2713688E+00 0.7611204 - 5.7610016E-01 0.6271674 -Ti P - 2.3981821E-01 1.0000000 -Ti P - 1.1000000E-01 1.0000000 -Ti P - 5.0000000E-02 1.0000000 -Ti P - 2.3000000E-02 1.0000000 -Ti D - 8.9589880E+01 0.0021223 - 2.6591413E+01 0.0159118 - 9.7739716E+00 0.0628752 - 3.9625084E+00 0.1714417 - 1.6890533E+00 0.3056551 -Ti D - 7.1539771E-01 1.0000000 -Ti D - 2.9366678E-01 1.0000000 -Ti D - 1.1079095E-01 1.0000000 -Ti D - 4.5000000E-02 1.0000000 -Ti F - 2.0930000E+00 1.0000000 -Ti F - 5.6200000E-01 1.0000000 -Ti F - 1.9100000E-01 1.0000000 -Ti G - 6.3400000E-01 1.0000000 -Ti S - 8.3700725E-03 1.0000000 -Ti P - 7.6666667E-03 1.0000000 -END - -basis "V_ma-qzvp" SPHERICAL -V S - 3.3603800E+06 0.0000087 - 5.0264673E+05 0.0000678 - 1.1424723E+05 0.0003570 - 3.2321973E+04 0.0015076 - 1.0532947E+04 0.0054664 - 3.7983004E+03 0.0175473 - 1.4796095E+03 0.0501066 - 6.1257406E+02 0.1243130 - 2.6622103E+02 0.2511703 - 1.2021980E+02 0.3592602 - 5.5591181E+01 0.2750508 -V S - 1.0824769E+03 0.0039327 - 3.3494462E+02 0.0382985 - 1.2831559E+02 0.1725991 - 5.5311590E+01 0.3128742 -V S - 2.5108383E+01 1.0000000 -V S - 1.1667553E+01 1.0000000 -V S - 5.5372073E+00 1.0000000 -V S - 2.3781008E+00 1.0000000 -V S - 1.1506947E+00 1.0000000 -V S - 5.1283991E-01 1.0000000 -V S - 1.1625711E-01 1.0000000 -V S - 5.8272786E-02 1.0000000 -V S - 2.6662312E-02 1.0000000 -V P - 5.7828035E+03 0.0001834 - 1.3699392E+03 0.0016095 - 4.4453147E+02 0.0089242 - 1.6925618E+02 0.0363752 - 7.1168730E+01 0.1124680 - 3.1933358E+01 0.2522611 - 1.4865337E+01 0.3803970 - 7.0921740E+00 0.3106880 - 3.3281158E+00 0.0881412 -V P - 4.5842906E+01 -0.0056661 - 1.5940339E+01 -0.0267190 - 3.1257155E+00 0.2735463 - 1.4485868E+00 0.5797288 - 6.5577903E-01 0.4760111 -V P - 2.7311627E-01 1.0000000 -V P - 1.2200000E-01 1.0000000 -V P - 5.5000000E-02 1.0000000 -V P - 2.5000000E-02 1.0000000 -V D - 1.0395047E+02 0.0021007 - 3.0901689E+01 0.0160152 - 1.1420321E+01 0.0641275 - 4.6573272E+00 0.1748891 - 1.9963683E+00 0.3100378 -V D - 8.4967250E-01 1.0000000 -V D - 3.4953222E-01 1.0000000 -V D - 1.3165588E-01 1.0000000 -V D - 5.2000000E-02 1.0000000 -V F - 2.9330000E+00 1.0000000 -V F - 8.3100000E-01 1.0000000 -V F - 2.5700000E-01 1.0000000 -V G - 1.0090000E+00 1.0000000 -V S - 8.8874374E-03 1.0000000 -V P - 8.3333333E-03 1.0000000 -END - -basis "Cr_ma-qzvp" SPHERICAL -Cr S - 3.6378387E+06 0.0000088 - 5.4486446E+05 0.0000682 - 1.2399755E+05 0.0003584 - 3.5116733E+04 0.0015117 - 1.1455702E+04 0.0054732 - 4.1359907E+03 0.0175394 - 1.6132514E+03 0.0500049 - 6.6877932E+02 0.1239352 - 2.9101365E+02 0.2503961 - 1.3157328E+02 0.3587047 - 6.0924568E+01 0.2758115 -Cr S - 1.1962900E+03 0.0077369 - 3.6976948E+02 0.0758378 - 1.4154426E+02 0.3443515 - 6.0999229E+01 0.6324930 -Cr S - 2.7599113E+01 1.0000000 -Cr S - 1.2882112E+01 1.0000000 -Cr S - 6.1247514E+00 1.0000000 -Cr S - 2.6332895E+00 1.0000000 -Cr S - 1.2708482E+00 1.0000000 -Cr S - 5.6483576E-01 1.0000000 -Cr S - 1.2596809E-01 1.0000000 -Cr S - 6.2045607E-02 1.0000000 -Cr S - 2.8144313E-02 1.0000000 -Cr P - 6.3958782E+03 0.0001810 - 1.5151702E+03 0.0015894 - 4.9170539E+02 0.0088259 - 1.8728417E+02 0.0360689 - 7.8800346E+01 0.1118965 - 3.5396292E+01 0.2520224 - 1.6509279E+01 0.3808227 - 7.8947397E+00 0.3103522 - 3.7136414E+00 0.0879803 -Cr P - 5.1259313E+01 -0.0060542 - 1.7934933E+01 -0.0287618 - 3.5257174E+00 0.2908777 - 1.6339164E+00 0.6126753 - 7.3852414E-01 0.5012604 -Cr P - 3.0752368E-01 1.0000000 -Cr P - 1.3500000E-01 1.0000000 -Cr P - 5.9000000E-02 1.0000000 -Cr P - 2.6000000E-02 1.0000000 -Cr D - 1.1824986E+02 0.0021013 - 3.5193936E+01 0.0162123 - 1.3057816E+01 0.0655819 - 5.3485603E+00 0.1784960 - 2.3004234E+00 0.3137676 -Cr D - 9.8114328E-01 1.0000000 -Cr D - 4.0334183E-01 1.0000000 -Cr D - 1.5135590E-01 1.0000000 -Cr D - 6.0000000E-02 1.0000000 -Cr F - 3.7330000E+00 1.0000000 -Cr F - 1.1470000E+00 1.0000000 -Cr F - 3.6600000E-01 1.0000000 -Cr G - 1.3820000E+00 1.0000000 -Cr S - 9.3814376E-03 1.0000000 -Cr P - 8.6666667E-03 1.0000000 -END - -basis "Mn_ma-qzvp" SPHERICAL -Mn S - 4.2893576E+06 0.0000079 - 6.3636100E+05 0.0000625 - 1.4363728E+05 0.0003323 - 4.0406345E+04 0.0014130 - 1.3104363E+04 0.0051561 - 4.7050664E+03 0.0166596 - 1.8257125E+03 0.0479081 - 7.5333816E+02 0.1199490 - 3.2647253E+02 0.2455030 - 1.4710301E+02 0.3582274 - 6.7987227E+01 0.2829576 -Mn S - 1.3007267E+03 0.0076025 - 4.0272028E+02 0.0743651 - 1.5438971E+02 0.3378047 - 6.6443385E+01 0.6277933 -Mn S - 3.0975316E+01 1.0000000 -Mn S - 1.4222981E+01 1.0000000 -Mn S - 6.7598265E+00 1.0000000 -Mn S - 2.9087083E+00 1.0000000 -Mn S - 1.3966508E+00 1.0000000 -Mn S - 6.1792624E-01 1.0000000 -Mn S - 1.3439484E-01 1.0000000 -Mn S - 6.5195054E-02 1.0000000 -Mn S - 2.9415714E-02 1.0000000 -Mn P - 6.4832630E+03 0.0002048 - 1.5567135E+03 0.0017526 - 5.0973925E+02 0.0095799 - 1.9528408E+02 0.0386814 - 8.2542548E+01 0.1183240 - 3.7212077E+01 0.2616846 - 1.7425804E+01 0.3840063 - 8.3691377E+00 0.2970417 - 3.9409000E+00 0.0782633 -Mn P - 5.7202741E+01 -0.0047749 - 2.0090936E+01 -0.0229897 - 3.9357554E+00 0.2319707 - 1.8181984E+00 0.4843520 - 8.1881535E-01 0.3915948 -Mn P - 3.4038359E-01 1.0000000 -Mn P - 1.5000000E-01 1.0000000 -Mn P - 6.3000000E-02 1.0000000 -Mn P - 2.7000000E-02 1.0000000 -Mn D - 2.0040255E+02 0.0008955 - 5.9898226E+01 0.0076258 - 2.2810570E+01 0.0345232 - 9.5874142E+00 0.1055268 - 4.2933711E+00 0.2257538 - 1.9537618E+00 0.3276653 -Mn D - 8.7378874E-01 1.0000000 -Mn D - 3.7597749E-01 1.0000000 -Mn D - 1.4811548E-01 1.0000000 -Mn D - 6.0000000E-02 1.0000000 -Mn F - 4.3530000E+00 1.0000000 -Mn F - 1.3260000E+00 1.0000000 -Mn F - 4.0800000E-01 1.0000000 -Mn G - 1.7550000E+00 1.0000000 -Mn S - 9.8052379E-03 1.0000000 -Mn P - 9.0000000E-03 1.0000000 -END - -basis "Fe_ma-qzvp" SPHERICAL -Fe S - 4.3131544E+06 0.0000087 - 6.4587508E+05 0.0000674 - 1.4698188E+05 0.0003545 - 4.1630615E+04 0.0014948 - 1.3580620E+04 0.0054137 - 4.9020621E+03 0.0173625 - 1.9112901E+03 0.0495666 - 7.9199838E+02 0.1230909 - 3.4454799E+02 0.2493671 - 1.5578723E+02 0.3585841 - 7.2179380E+01 0.2773822 -Fe S - 1.4179125E+03 0.0074872 - 4.3923184E+02 0.0733376 - 1.6851007E+02 0.3338314 - 7.2776269E+01 0.6202252 -Fe S - 3.2752962E+01 1.0000000 -Fe S - 1.5434336E+01 1.0000000 -Fe S - 7.3639318E+00 1.0000000 -Fe S - 3.1698833E+00 1.0000000 -Fe S - 1.5243708E+00 1.0000000 -Fe S - 6.7496281E-01 1.0000000 -Fe S - 1.4718566E-01 1.0000000 -Fe S - 7.0082217E-02 1.0000000 -Fe S - 3.1208269E-02 1.0000000 -Fe P - 7.7090588E+03 0.0001771 - 1.8264666E+03 0.0015560 - 5.9284368E+02 0.0086630 - 2.2593763E+02 0.0355660 - 9.5164759E+01 0.1109885 - 4.2823132E+01 0.2517780 - 2.0036287E+01 0.3816691 - 9.6159346E+00 0.3096360 - 4.5393539E+00 0.0875583 -Fe P - 6.2997519E+01 -0.0050910 - 2.2262749E+01 -0.0245405 - 4.3900065E+00 0.2434561 - 2.0328914E+00 0.5078190 - 9.1592622E-01 0.4121490 -Fe P - 3.8036654E-01 1.0000000 -Fe P - 1.6000000E-01 1.0000000 -Fe P - 6.7000000E-02 1.0000000 -Fe P - 2.8000000E-02 1.0000000 -Fe D - 2.1833430E+02 0.0009370 - 6.5256293E+01 0.0080009 - 2.4866945E+01 0.0363053 - 1.0473399E+01 0.1105719 - 4.6947005E+00 0.2321959 - 2.1315983E+00 0.3292286 -Fe D - 9.4748005E-01 1.0000000 -Fe D - 4.0346489E-01 1.0000000 -Fe D - 1.5687415E-01 1.0000000 -Fe D - 6.2000000E-02 1.0000000 -Fe F - 5.1030000E+00 1.0000000 -Fe F - 1.5980000E+00 1.0000000 -Fe F - 5.0500000E-01 1.0000000 -Fe G - 2.1280000E+00 1.0000000 -Fe S - 1.0402756E-02 1.0000000 -Fe P - 9.3333333E-03 1.0000000 -END - -basis "Co_ma-qzvp" SPHERICAL -Co S - 4.6582065E+06 0.0000087 - 6.9756087E+05 0.0000673 - 1.5875987E+05 0.0003540 - 4.4969099E+04 0.0014926 - 1.4670714E+04 0.0054053 - 5.2958947E+03 0.0173352 - 2.0650581E+03 0.0494866 - 8.5590628E+02 0.1228935 - 3.7248747E+02 0.2490323 - 1.6850577E+02 0.3583832 - 7.8128762E+01 0.2777797 -Co S - 1.5345150E+03 0.0074464 - 4.7552976E+02 0.0729936 - 1.8254837E+02 0.3324310 - 7.8916467E+01 0.6190049 -Co S - 3.5500866E+01 1.0000000 -Co S - 1.6790414E+01 1.0000000 -Co S - 8.0240233E+00 1.0000000 -Co S - 3.4571683E+00 1.0000000 -Co S - 1.6599835E+00 1.0000000 -Co S - 7.3380022E-01 1.0000000 -Co S - 1.5878613E-01 1.0000000 -Co S - 7.4535659E-02 1.0000000 -Co S - 3.2867352E-02 1.0000000 -Co P - 8.4254331E+03 0.0001749 - 1.9958758E+03 0.0015379 - 6.4776766E+02 0.0085752 - 2.4688261E+02 0.0352953 - 1.0400952E+02 0.1105001 - 4.6827478E+01 0.2516092 - 2.1934445E+01 0.3820900 - 1.0540500E+01 0.3094712 - 4.9820419E+00 0.0874369 -Co P - 6.9270787E+01 -0.0061172 - 2.4583978E+01 -0.0296550 - 4.8562259E+00 0.2916333 - 2.2480916E+00 0.6062941 - 1.0114286E+00 0.4905744 -Co P - 4.1919905E-01 1.0000000 -Co P - 1.7500000E-01 1.0000000 -Co P - 7.3000000E-02 1.0000000 -Co P - 3.0000000E-02 1.0000000 -Co D - 2.3758451E+02 0.0009759 - 7.1086896E+01 0.0083433 - 2.7119081E+01 0.0379585 - 1.1448239E+01 0.1152294 - 5.1391807E+00 0.2384347 - 2.3323492E+00 0.3320570 -Co D - 1.0338662E+00 1.0000000 -Co D - 4.3785146E-01 1.0000000 -Co D - 1.6895005E-01 1.0000000 -Co D - 6.6000000E-02 1.0000000 -Co F - 5.9750000E+00 1.0000000 -Co F - 1.9030000E+00 1.0000000 -Co F - 5.9400000E-01 1.0000000 -Co G - 2.5000000E+00 1.0000000 -Co S - 1.0955784E-02 1.0000000 -Co P - 1.0000000E-02 1.0000000 -END - -basis "Ni_ma-qzvp" SPHERICAL -Ni S - 5.0376500E+06 0.0000086 - 7.5424639E+05 0.0000669 - 1.7164416E+05 0.0003519 - 4.8617230E+04 0.0014839 - 1.5860962E+04 0.0053736 - 5.7260019E+03 0.0172334 - 2.2329547E+03 0.0492115 - 9.2549649E+02 0.1223250 - 4.0275337E+02 0.2482925 - 1.8219423E+02 0.3582548 - 8.4494110E+01 0.2788187 -Ni S - 1.6780565E+03 0.0082463 - 5.1921358E+02 0.0815059 - 1.9895882E+02 0.3749573 - 8.5901181E+01 0.7084174 -Ni S - 3.8435760E+01 1.0000000 -Ni S - 1.8252349E+01 1.0000000 -Ni S - 8.7283617E+00 1.0000000 -Ni S - 3.7616246E+00 1.0000000 -Ni S - 1.8028217E+00 1.0000000 -Ni S - 7.9507141E-01 1.0000000 -Ni S - 1.7031720E-01 1.0000000 -Ni S - 7.8971236E-02 1.0000000 -Ni S - 3.4503487E-02 1.0000000 -Ni P - 9.1565701E+03 0.0001735 - 2.1690240E+03 0.0015257 - 7.0398919E+02 0.0085163 - 2.6836293E+02 0.0351175 - 1.1310289E+02 0.1102028 - 5.0955539E+01 0.2516260 - 2.3896708E+01 0.3824639 - 1.1498242E+01 0.3090723 - 5.4410908E+00 0.0871944 -Ni P - 7.5938561E+01 -0.0074636 - 2.7037350E+01 -0.0364534 - 5.3404687E+00 0.3563355 - 2.4700181E+00 0.7377412 - 1.1095029E+00 0.5943938 -Ni P - 4.5899767E-01 1.0000000 -Ni P - 1.8700000E-01 1.0000000 -Ni P - 7.6200000E-02 1.0000000 -Ni P - 3.1000000E-02 1.0000000 -Ni D - 2.5811131E+02 0.0023726 - 7.7254891E+01 0.0203301 - 2.9500240E+01 0.0927485 - 1.2477447E+01 0.2808228 - 5.6070455E+00 0.5739266 - 2.5427744E+00 0.7876606 -Ni D - 1.1238297E+00 1.0000000 -Ni D - 4.7361171E-01 1.0000000 -Ni D - 1.8161858E-01 1.0000000 -Ni D - 7.1000000E-02 1.0000000 -Ni F - 6.7580000E+00 1.0000000 -Ni F - 2.1740000E+00 1.0000000 -Ni F - 6.8100000E-01 1.0000000 -Ni G - 2.8720000E+00 1.0000000 -Ni S - 1.1501162E-02 1.0000000 -Ni P - 1.0333333E-02 1.0000000 -END - -basis "Cu_ma-qzvp" SPHERICAL -Cu S - 5.0564679E+06 0.0000094 - 7.5945784E+05 0.0000723 - 1.7352488E+05 0.0003781 - 4.9327260E+04 0.0015870 - 1.6144150E+04 0.0057221 - 5.8445965E+03 0.0182684 - 2.2846813E+03 0.0518937 - 9.4888233E+02 0.1279619 - 4.1366215E+02 0.2562989 - 1.8738942E+02 0.3606442 - 8.6872772E+01 0.2683366 -Cu S - 1.7440598E+03 0.0088587 - 5.4093296E+02 0.0865228 - 2.0799736E+02 0.3893229 - 9.0475793E+01 0.6977720 -Cu S - 3.8869688E+01 1.0000000 -Cu S - 1.8974829E+01 1.0000000 -Cu S - 9.0953645E+00 1.0000000 -Cu S - 3.8330020E+00 1.0000000 -Cu S - 1.8198891E+00 1.0000000 -Cu S - 7.9068098E-01 1.0000000 -Cu S - 1.4914142E-01 1.0000000 -Cu S - 7.2448091E-02 1.0000000 -Cu S - 3.0959925E-02 1.0000000 -Cu P - 9.7204615E+03 0.0001783 - 2.3027557E+03 0.0015678 - 7.4748498E+02 0.0087470 - 2.8500133E+02 0.0360445 - 1.2015122E+02 0.1128721 - 5.4145261E+01 0.2564738 - 2.5406034E+01 0.3851292 - 1.2224331E+01 0.3031651 - 5.7638721E+00 0.0816772 -Cu P - 8.3210837E+01 -0.0063530 - 2.9694779E+01 -0.0313838 - 5.8248516E+00 0.3093004 - 2.6746181E+00 0.6358393 - 1.1841837E+00 0.5094605 -Cu P - 4.8043584E-01 1.0000000 -Cu P - 1.8700000E-01 1.0000000 -Cu P - 7.6200000E-02 1.0000000 -Cu P - 3.1000000E-02 1.0000000 -Cu D - 2.4954025E+02 0.0012433 - 7.4683915E+01 0.0104569 - 2.8392717E+01 0.0464512 - 1.1955968E+01 0.1354136 - 5.3210745E+00 0.2585290 - 2.3661189E+00 0.3316813 -Cu D - 1.0131864E+00 1.0000000 -Cu D - 4.0710036E-01 1.0000000 -Cu D - 1.4742541E-01 1.0000000 -Cu D - 7.1000000E-02 1.0000000 -Cu F - 6.9620000E+00 1.0000000 -Cu F - 2.2330000E+00 1.0000000 -Cu F - 7.0400000E-01 1.0000000 -Cu G - 3.2450000E+00 1.0000000 -Cu S - 1.0319975E-02 1.0000000 -Cu P - 1.0333333E-02 1.0000000 -END - -basis "Zn_ma-qzvp" SPHERICAL -Zn S - 5.7423072E+06 0.0000087 - 8.6145079E+05 0.0000674 - 1.9634606E+05 0.0003535 - 5.5682871E+04 0.0014884 - 1.8183902E+04 0.0053841 - 6.5696448E+03 0.0172527 - 2.5635613E+03 0.0492387 - 1.0631147E+03 0.1223581 - 4.6289771E+02 0.2483539 - 2.0952821E+02 0.3583063 - 9.7240788E+01 0.2788026 -Zn S - 1.9292690E+03 0.0083077 - 5.9807122E+02 0.0818826 - 2.2969667E+02 0.3758806 - 9.9416819E+01 0.7106726 -Zn S - 4.4241101E+01 1.0000000 -Zn S - 2.1194367E+01 1.0000000 -Zn S - 1.0158732E+01 1.0000000 -Zn S - 4.3746176E+00 1.0000000 -Zn S - 2.0901489E+00 1.0000000 -Zn S - 9.1869136E-01 1.0000000 -Zn S - 1.9278661E-01 1.0000000 -Zn S - 8.7329915E-02 1.0000000 -Zn S - 3.7552217E-02 1.0000000 -Zn P - 1.0690445E+04 0.0001714 - 2.5323159E+03 0.0015088 - 8.2194295E+02 0.0084369 - 3.1342758E+02 0.0348981 - 1.3218314E+02 0.1099362 - 5.9620554E+01 0.2520728 - 2.8019489E+01 0.3832566 - 1.3511705E+01 0.3078709 - 6.4053711E+00 0.0864117 -Zn P - 8.9981132E+01 -0.0096263 - 3.2241767E+01 -0.0475094 - 6.3809449E+00 0.4583410 - 2.9477928E+00 0.9447380 - 1.3200855E+00 0.7592346 -Zn P - 5.4424674E-01 1.0000000 -Zn P - 2.5799972E-01 1.0000000 -Zn P - 9.2863192E-02 1.0000000 -Zn P - 3.4059341E-02 1.0000000 -Zn D - 3.0522299E+02 0.0027360 - 9.1468273E+01 0.0235852 - 3.4986986E+01 0.1085842 - 1.4849415E+01 0.3284359 - 6.6858546E+00 0.6618024 - 3.0309413E+00 0.8916534 -Zn D - 1.3355051E+00 1.0000000 -Zn D - 5.5883176E-01 1.0000000 -Zn D - 2.1180799E-01 1.0000000 -Zn D - 8.3000000E-02 1.0000000 -Zn F - 8.0200000E+00 1.0000000 -Zn F - 2.6140000E+00 1.0000000 -Zn F - 8.3600000E-01 1.0000000 -Zn G - 3.6170000E+00 1.0000000 -Zn S - 1.2517406E-02 1.0000000 -Zn P - 1.1353114E-02 1.0000000 -END - -basis "Ga_ma-qzvp" SPHERICAL -Ga S - 6.6238020E+06 0.0000079 - 9.8790407E+05 0.0000618 - 2.2413206E+05 0.0003264 - 6.3315193E+04 0.0013810 - 2.0611313E+04 0.0050154 - 7.4291672E+03 0.0161309 - 2.8942072E+03 0.0462408 - 1.1989916E+03 0.1157910 - 5.2182004E+02 0.2383484 - 2.3627549E+02 0.3537426 - 1.0998396E+02 0.2905572 -Ga S - 2.1012587E+03 0.0083040 - 6.5097023E+02 0.0822541 - 2.5022438E+02 0.3802172 - 1.0817617E+02 0.7450359 -Ga S - 5.1057487E+01 1.0000000 -Ga S - 2.3647475E+01 1.0000000 -Ga S - 1.1361701E+01 1.0000000 -Ga S - 5.0178136E+00 1.0000000 -Ga S - 2.4102675E+00 1.0000000 -Ga S - 1.0741047E+00 1.0000000 -Ga S - 2.5745076E-01 1.0000000 -Ga S - 1.2175228E-01 1.0000000 -Ga S - 5.2360599E-02 1.0000000 -Ga P - 1.4711750E+04 0.0001113 - 3.4821452E+03 0.0009850 - 1.1302187E+03 0.0055854 - 4.3154093E+02 0.0236824 - 1.8241724E+02 0.0782116 - 8.2706754E+01 0.1950383 - 3.9228129E+01 0.3413199 - 1.9201980E+01 0.3571867 - 9.5056967E+00 0.1639596 -Ga P - 9.2615613E+01 -0.0858483 - 3.3750148E+01 -0.3943502 -Ga P - 7.3482283E+00 0.3794161 - 3.7813385E+00 0.7130629 - 2.3145183E+00 0.4321000 - 8.0346860E-01 0.2583812 -Ga P - 1.5423710E+00 1.0000000 -Ga P - 3.2910240E-01 1.0000000 -Ga P - 1.1834089E-01 1.0000000 -Ga P - 4.1627878E-02 1.0000000 -Ga D - 3.6349565E+02 0.0008740 - 1.0901750E+02 0.0076752 - 4.1866431E+01 0.0363890 - 1.7879280E+01 0.1132518 - 8.1201894E+00 0.2377088 - 3.7360611E+00 0.3330606 - 1.6826813E+00 0.3313061 -Ga D - 7.2655790E-01 1.0000000 -Ga D - 2.8498585E-01 1.0000000 -Ga D - 1.1200000E-01 1.0000000 -Ga F - 1.8100000E-01 1.0000000 -Ga F - 4.7100000E-01 1.0000000 -Ga G - 4.0320000E-01 1.0000000 -Ga S - 1.7453533E-02 1.0000000 -Ga P - 1.3875959E-02 1.0000000 -END - -basis "Ge_ma-qzvp" SPHERICAL -Ge S - 7.2330560E+06 0.0000077 - 1.0828862E+06 0.0000596 - 2.4648147E+05 0.0003132 - 6.9862427E+04 0.0013194 - 2.2815810E+04 0.0047736 - 8.2465369E+03 0.0153193 - 3.2199367E+03 0.0439009 - 1.3365744E+03 0.1102857 - 5.8287738E+02 0.2291263 - 2.6459511E+02 0.3477926 - 1.2377823E+02 0.2996872 -Ge S - 2.3111056E+03 0.0075033 - 7.1627090E+02 0.0747784 - 2.7545331E+02 0.3509288 - 1.1893293E+02 0.7205599 -Ge S - 5.8435699E+01 1.0000000 -Ge S - 2.6261576E+01 1.0000000 -Ge S - 1.2664881E+01 1.0000000 -Ge S - 5.7269549E+00 1.0000000 -Ge S - 2.7555023E+00 1.0000000 -Ge S - 1.2432887E+00 1.0000000 -Ge S - 3.3107184E-01 1.0000000 -Ge S - 1.5964081E-01 1.0000000 -Ge S - 6.8463179E-02 1.0000000 -Ge P - 1.6555711E+04 0.0001020 - 3.9149904E+03 0.0009050 - 1.2694767E+03 0.0051558 - 4.8435438E+02 0.0220103 - 2.0464986E+02 0.0734348 - 9.2791032E+01 0.1860896 - 4.4055060E+01 0.3333098 - 2.1601320E+01 0.3622978 - 1.0732169E+01 0.1776519 -Ge P - 1.0088934E+02 -0.1114618 - 3.6640255E+01 -0.5232432 -Ge P - 8.0343224E+00 0.3148476 - 4.5613438E+00 0.3873774 - 3.1794882E+00 0.5003435 - 9.2612041E-01 0.2265671 -Ge P - 1.7977041E+00 1.0000000 -Ge P - 4.1386865E-01 1.0000000 -Ge P - 1.5830799E-01 1.0000000 -Ge P - 5.7877036E-02 1.0000000 -Ge D - 4.2099566E+02 0.0007821 - 1.2636210E+02 0.0069560 - 4.8661474E+01 0.0337122 - 2.0880326E+01 0.1071729 - 9.5418229E+00 0.2316103 - 4.4353654E+00 0.3339095 - 2.0285422E+00 0.3372068 -Ge D - 8.9484935E-01 1.0000000 -Ge D - 3.5786074E-01 1.0000000 -Ge D - 1.4000000E-01 1.0000000 -Ge F - 5.4920000E-01 1.0000000 -Ge F - 2.1900000E-01 1.0000000 -Ge G - 4.6810000E-01 1.0000000 -Ge S - 2.2821060E-02 1.0000000 -Ge P - 1.9292345E-02 1.0000000 -END - -basis "As_ma-qzvp" SPHERICAL -As S - 8.2174826E+06 0.0000071 - 1.2305004E+06 0.0000549 - 2.8022587E+05 0.0002881 - 7.9482509E+04 0.0012130 - 2.5963783E+04 0.0043915 - 9.3814010E+03 0.0141254 - 3.6604912E+03 0.0406579 - 1.5182356E+03 0.1030038 - 6.6180099E+02 0.2173008 - 3.0058642E+02 0.3399575 - 1.4111137E+02 0.3108863 -As S - 2.5770871E+03 0.0070753 - 7.9807872E+02 0.0713836 - 3.0657575E+02 0.3428702 - 1.3227559E+02 0.7436140 -As S - 6.7448702E+01 1.0000000 -As S - 2.9209180E+01 1.0000000 -As S - 1.4156509E+01 1.0000000 -As S - 6.5561507E+00 1.0000000 -As S - 3.1392847E+00 1.0000000 -As S - 1.4294631E+00 1.0000000 -As S - 4.1103391E-01 1.0000000 -As S - 2.0032453E-01 1.0000000 -As S - 8.5669929E-02 1.0000000 -As P - 2.5198504E+04 0.0000548 - 5.9725601E+03 0.0004857 - 1.9419123E+03 0.0027908 - 7.4359381E+02 0.0122015 - 3.1563828E+02 0.0426663 - 1.4396879E+02 0.1187092 - 6.9068683E+01 0.2490941 - 3.4254306E+01 0.3606136 - 1.7371747E+01 0.2939224 - 8.7634556E+00 0.0978291 -As P - 2.2849025E+02 -0.0024900 - 8.6313555E+01 -0.0194825 - 3.6751366E+01 -0.0614951 - 8.5365149E+00 0.4725807 - 4.1935129E+00 1.0236065 -As P - 2.0464980E+00 1.0000000 -As P - 9.8000000E-01 1.0000000 -As P - 4.0534341E-01 1.0000000 -As P - 1.6655070E-01 1.0000000 -As P - 6.5981706E-02 1.0000000 -As D - 4.7932600E+02 0.0007172 - 1.4396065E+02 0.0064419 - 5.5548909E+01 0.0317765 - 2.3927581E+01 0.1027625 - 1.0988194E+01 0.2271095 - 5.1489356E+00 0.3347747 - 2.3836811E+00 0.3417599 -As D - 1.0688205E+00 1.0000000 -As D - 4.3305694E-01 1.0000000 -As D - 1.7000000E-01 1.0000000 -As F - 2.6400000E-01 1.0000000 -As F - 6.4400000E-01 1.0000000 -As G - 5.4650000E-01 1.0000000 -As S - 2.8556643E-02 1.0000000 -As P - 2.1993902E-02 1.0000000 -END - -basis "Se_ma-qzvp" SPHERICAL -Se S - 9.5204468E+06 0.0000063 - 1.4249841E+06 0.0000493 - 3.2412758E+05 0.0002592 - 9.1774877E+04 0.0010943 - 2.9932726E+04 0.0039706 - 1.0804618E+04 0.0128012 - 4.2140135E+03 0.0369804 - 1.7478117E+03 0.0944613 - 7.6212161E+02 0.2027471 - 3.4645604E+02 0.3287896 - 1.6311569E+02 0.3230025 -Se S - 2.6145153E+03 0.0079114 - 8.1868553E+02 0.0771877 - 3.1863399E+02 0.3567206 - 1.3904844E+02 0.7584675 -Se S - 7.8348735E+01 1.0000000 -Se S - 3.1704291E+01 1.0000000 -Se S - 1.5505859E+01 1.0000000 -Se S - 7.3227424E+00 1.0000000 -Se S - 3.4969484E+00 1.0000000 -Se S - 1.6121546E+00 1.0000000 -Se S - 4.9587159E-01 1.0000000 -Se S - 2.4092138E-01 1.0000000 -Se S - 1.0231739E-01 1.0000000 -Se P - 2.5360216E+04 0.0000605 - 5.9937897E+03 0.0005399 - 1.9430742E+03 0.0031130 - 7.4235316E+02 0.0135997 - 3.1462115E+02 0.0472990 - 1.4334748E+02 0.1298149 - 6.8673618E+01 0.2656998 - 3.4013554E+01 0.3672320 - 1.7198100E+01 0.2747836 - 8.5830330E+00 0.0792562 -Se P - 2.3658209E+02 -0.0012272 - 9.0576183E+01 -0.0092585 - 3.9086689E+01 -0.0284287 - 9.3084344E+00 0.2120110 - 4.6169923E+00 0.4711759 -Se P - 2.2653478E+00 1.0000000 -Se P - 1.0800000E+00 1.0000000 -Se P - 4.7939329E-01 1.0000000 -Se P - 1.9619984E-01 1.0000000 -Se P - 7.6256339E-02 1.0000000 -Se D - 5.3948700E+02 0.0006672 - 1.6213394E+02 0.0060399 - 6.2661796E+01 0.0302387 - 2.7077273E+01 0.0992679 - 1.2483004E+01 0.2235804 - 5.8864623E+00 0.3357468 - 2.7519131E+00 0.3455486 -Se D - 1.2500770E+00 1.0000000 -Se D - 5.1172842E-01 1.0000000 -Se D - 2.0000000E-01 1.0000000 -Se F - 2.8400000E-01 1.0000000 -Se F - 7.0970000E-01 1.0000000 -Se G - 5.7300000E-01 1.0000000 -Se S - 3.4105798E-02 1.0000000 -Se P - 2.5418780E-02 1.0000000 -END - -basis "Br_ma-qzvp" SPHERICAL -Br S - 1.0629044E+07 0.0000059 - 1.5919183E+06 0.0000461 - 3.6233398E+05 0.0002424 - 1.0264311E+05 0.0010231 - 3.3489847E+04 0.0037122 - 1.2091247E+04 0.0119781 - 4.7161909E+03 0.0346827 - 1.9561598E+03 0.0890683 - 8.5308596E+02 0.1933012 - 3.8796634E+02 0.3207114 - 1.8285157E+02 0.3299680 -Br S - 3.2404086E+03 0.0065905 - 1.0004632E+03 0.0684396 - 3.8337302E+02 0.3449548 - 1.6603930E+02 0.8231554 -Br S - 8.7919907E+01 1.0000000 -Br S - 3.5675840E+01 1.0000000 -Br S - 1.7543658E+01 1.0000000 -Br S - 8.4473660E+00 1.0000000 -Br S - 3.9666181E+00 1.0000000 -Br S - 1.8356816E+00 1.0000000 -Br S - 5.9084779E-01 1.0000000 -Br S - 2.8863218E-01 1.0000000 -Br S - 1.2153381E-01 1.0000000 -Br P - 2.6566477E+04 0.0000621 - 6.2905089E+03 0.0005513 - 2.0433178E+03 0.0031680 - 7.8167221E+02 0.0138166 - 3.3151079E+02 0.0480185 - 1.5109199E+02 0.1316202 - 7.2395278E+01 0.2686005 - 3.5869511E+01 0.3682739 - 1.8139906E+01 0.2710861 - 9.0466689E+00 0.0762153 -Br P - 2.5371822E+02 -0.0013729 - 9.7250818E+01 -0.0103938 - 4.2034898E+01 -0.0322042 - 9.9685674E+00 0.2422477 - 4.9395855E+00 0.5355787 -Br P - 2.4382845E+00 1.0000000 -Br P - 1.1800000E+00 1.0000000 -Br P - 5.1047565E-01 1.0000000 -Br P - 2.1215852E-01 1.0000000 -Br P - 8.3943605E-02 1.0000000 -Br D - 6.0144434E+02 0.0006278 - 1.8085719E+02 0.0057205 - 6.9986806E+01 0.0290025 - 3.0324710E+01 0.0964470 - 1.4027909E+01 0.2206583 - 6.6511702E+00 0.3365764 - 3.1354168E+00 0.3487204 -Br D - 1.4393592E+00 1.0000000 -Br D - 5.9350441E-01 1.0000000 -Br D - 2.3000000E-01 1.0000000 -Br F - 3.4070000E-01 1.0000000 -Br F - 8.2570000E-01 1.0000000 -Br G - 6.4910000E-01 1.0000000 -Br S - 4.0511268E-02 1.0000000 -Br P - 2.7981202E-02 1.0000000 -END - -basis "Kr_ma-qzvp" SPHERICAL -Kr S - 1.1713823E+07 0.0000057 - 1.7552534E+06 0.0000442 - 3.9971742E+05 0.0002323 - 1.1328579E+05 0.0009797 - 3.6977205E+04 0.0035538 - 1.3355037E+04 0.0114687 - 5.2109013E+03 0.0332416 - 2.1621137E+03 0.0856207 - 9.4329291E+02 0.1870877 - 4.2920724E+02 0.3149758 - 2.0240721E+02 0.3340619 -Kr S - 3.2604986E+03 0.0073092 - 1.0111070E+03 0.0740404 - 3.9244359E+02 0.3541496 - 1.7321702E+02 0.8018829 -Kr S - 9.6619988E+01 1.0000000 -Kr S - 3.8158285E+01 1.0000000 -Kr S - 1.8959518E+01 1.0000000 -Kr S - 9.2505996E+00 1.0000000 -Kr S - 4.3486518E+00 1.0000000 -Kr S - 2.0380324E+00 1.0000000 -Kr S - 6.9110153E-01 1.0000000 -Kr S - 3.3506065E-01 1.0000000 -Kr S - 1.4074441E-01 1.0000000 -Kr P - 2.8609336E+04 0.0000605 - 6.7731236E+03 0.0005379 - 2.1998011E+03 0.0030935 - 8.4150202E+02 0.0135143 - 3.5692110E+02 0.0470901 - 1.6271174E+02 0.1296037 - 7.8004265E+01 0.2660744 - 3.8682580E+01 0.3677585 - 1.9589159E+01 0.2740690 - 9.7990863E+00 0.0787734 -Kr P - 2.6137787E+02 -0.0016397 - 1.0009932E+02 -0.0120348 - 4.4012139E+01 -0.0348915 - 1.0854011E+01 0.2521265 - 5.4351930E+00 0.5740078 -Kr P - 2.7062806E+00 1.0000000 -Kr P - 1.3195633E+00 1.0000000 -Kr P - 5.8004456E-01 1.0000000 -Kr P - 2.4329976E-01 1.0000000 -Kr P - 9.6823725E-02 1.0000000 -Kr D - 6.6535057E+02 0.0005959 - 2.0017995E+02 0.0054594 - 7.7545086E+01 0.0279810 - 3.3677854E+01 0.0941192 - 1.5624928E+01 0.2182522 - 7.4427867E+00 0.3373997 - 3.5336074E+00 0.3514142 -Kr D - 1.6363725E+00 1.0000000 -Kr D - 6.7845685E-01 1.0000000 -Kr D - 2.7000000E-01 1.0000000 -Kr F - 4.1300000E-01 1.0000000 -Kr F - 9.5570000E-01 1.0000000 -Kr G - 7.3950000E-01 1.0000000 -Kr S - 4.6914804E-02 1.0000000 -Kr P - 3.2274575E-02 1.0000000 -END - -basis "Rb_ma-qzvp" SPHERICAL -Rb S - 7.4744618E+00 0.2699939 - 6.7296181E+00 -0.4262499 -Rb S - 2.7822883E+00 1.0000000 -Rb S - 5.3494545E-01 1.0000000 -Rb S - 2.2522959E-01 1.0000000 -Rb S - 5.0765580E-02 1.0000000 -Rb S - 2.6940282E-02 1.0000000 -Rb S - 1.3051395E-02 1.0000000 -Rb P - 5.9998961E+00 0.0545685 - 3.2040785E+00 -0.2644779 - 8.6991980E-01 0.5003351 - 4.4104170E-01 0.7524345 -Rb P - 2.2139898E-01 1.0000000 -Rb P - 1.0679040E-01 1.0000000 -Rb P - 3.3292659E-02 1.0000000 -Rb P - 1.2847004E-02 1.0000000 -Rb D - 4.6530655E+00 -0.0011653 - 4.4914034E-01 0.1558430 -Rb D - 1.0089577E-01 1.0000000 -Rb D - 2.7432281E-02 1.0000000 -Rb D - 9.5353626E-03 1.0000000 -Rb F - 8.5245000E-01 1.0000000 -Rb S - 4.3504652E-03 1.0000000 -Rb P - 4.2823346E-03 1.0000000 -END - -basis "Sr_ma-qzvp" SPHERICAL -Sr S - 1.1000000E+01 -0.2615703 - 9.9000000E+00 0.3644667 -Sr S - 2.8771178E+00 1.0000000 -Sr S - 6.3364988E-01 1.0000000 -Sr S - 2.8588740E-01 1.0000000 -Sr S - 6.1938541E-02 1.0000000 -Sr S - 3.1237519E-02 1.0000000 -Sr S - 1.6266139E-02 1.0000000 -Sr P - 7.6233500E+00 0.0715484 - 3.6643075E+00 -0.4423226 - 9.7809648E-01 0.5569078 - 7.7815253E-01 0.6343735 -Sr P - 4.0666317E-01 1.0000000 -Sr P - 1.8725456E-01 1.0000000 -Sr P - 5.6304594E-02 1.0000000 -Sr P - 2.1826702E-02 1.0000000 -Sr D - 4.3003648E+00 -0.0043568 - 8.4876552E-01 0.1317648 -Sr D - 2.9200562E-01 1.0000000 -Sr D - 9.4733991E-02 1.0000000 -Sr D - 3.0479894E-02 1.0000000 -Sr F - 9.9540000E-01 1.0000000 -Sr S - 5.4220464E-03 1.0000000 -Sr P - 7.2755672E-03 1.0000000 -END - -basis "Y_ma-qzvp" SPHERICAL -Y S - 1.2000000E+01 -0.2744587 - 1.0800000E+01 0.3799547 -Y S - 3.1007372E+00 1.0000000 -Y S - 7.4155428E-01 1.0000000 -Y S - 3.4176776E-01 1.0000000 -Y S - 7.9428797E-02 1.0000000 -Y S - 4.3308337E-02 1.0000000 -Y S - 2.1593225E-02 1.0000000 -Y P - 8.0336135E+00 0.0730417 - 4.0181723E+00 -0.4161044 - 1.1052106E+00 0.5545190 - 8.3219317E-01 0.6230720 -Y P - 4.4762677E-01 1.0000000 -Y P - 2.0523347E-01 1.0000000 -Y P - 5.5045562E-02 1.0000000 -Y P - 2.2603027E-02 1.0000000 -Y D - 1.3755105E+01 0.0023831 - 3.9629909E+00 -0.0250680 - 1.3427450E+00 0.2234899 - 6.2579248E-01 0.5523793 -Y D - 2.7632364E-01 1.0000000 -Y D - 1.1706988E-01 1.0000000 -Y D - 4.6601501E-02 1.0000000 -Y F - 7.6291000E-01 1.0000000 -Y F - 2.6515000E-01 1.0000000 -Y F - 9.2150000E-02 1.0000000 -Y G - 1.1149000E-01 1.0000000 -Y S - 7.1977416E-03 1.0000000 -Y P - 7.5343425E-03 1.0000000 -END - -basis "Zr_ma-qzvp" SPHERICAL -Zr S - 1.3000000E+01 0.3021905 - 1.1750000E+01 -0.4114506 -Zr S - 3.3679085E+00 1.0000000 -Zr S - 8.3813257E-01 1.0000000 -Zr S - 3.9094082E-01 1.0000000 -Zr S - 1.2165104E-01 1.0000000 -Zr S - 6.8995924E-02 1.0000000 -Zr S - 2.8131941E-02 1.0000000 -Zr P - 8.6639962E+00 0.0737740 - 4.4109566E+00 -0.4002275 - 1.2360134E+00 0.5494723 - 8.7445821E-01 0.6193772 -Zr P - 4.7713888E-01 1.0000000 -Zr P - 2.1764845E-01 1.0000000 -Zr P - 5.7837164E-02 1.0000000 -Zr P - 2.0242457E-02 1.0000000 -Zr D - 1.4106536E+01 0.0029286 - 5.0597472E+00 -0.0196801 - 1.4340490E+00 0.2476391 - 6.5933129E-01 0.5357274 -Zr D - 2.8894952E-01 1.0000000 -Zr D - 1.2160732E-01 1.0000000 -Zr D - 4.8470078E-02 1.0000000 -Zr F - 1.1417100E+00 1.0000000 -Zr F - 3.9261000E-01 1.0000000 -Zr F - 1.3501000E-01 1.0000000 -Zr G - 2.8989000E-01 1.0000000 -Zr S - 9.3773138E-03 1.0000000 -Zr P - 6.7474855E-03 1.0000000 -END - -basis "Nb_ma-qzvp" SPHERICAL -Nb S - 1.3500000E+01 -0.3241061 - 1.2200000E+01 0.4477333 -Nb S - 3.7169274E+00 1.0000000 -Nb S - 9.0652488E-01 1.0000000 -Nb S - 4.1577606E-01 1.0000000 -Nb S - 1.1042511E-01 1.0000000 -Nb S - 6.2821821E-02 1.0000000 -Nb S - 2.8016290E-02 1.0000000 -Nb P - 9.3098092E+00 0.0737055 - 4.8178683E+00 -0.3823446 - 1.3632838E+00 0.5498782 - 9.0647526E-01 0.6193104 -Nb P - 5.0089563E-01 1.0000000 -Nb P - 2.2793279E-01 1.0000000 -Nb P - 6.0000000E-02 1.0000000 -Nb P - 2.0600000E-02 1.0000000 -Nb D - 1.7364404E+01 0.0026414 - 5.3680386E+00 -0.0208064 - 1.6586089E+00 0.2455564 - 7.8121461E-01 0.5365150 -Nb D - 3.4874235E-01 1.0000000 -Nb D - 1.4844541E-01 1.0000000 -Nb D - 5.9334919E-02 1.0000000 -Nb F - 1.5360500E+00 1.0000000 -Nb F - 5.2270000E-01 1.0000000 -Nb F - 1.7787000E-01 1.0000000 -Nb G - 4.6829000E-01 1.0000000 -Nb S - 9.3387633E-03 1.0000000 -Nb P - 6.8666667E-03 1.0000000 -END - -basis "Mo_ma-qzvp" SPHERICAL -Mo S - 1.5000000E+01 0.0570829 - 1.3500000E+01 -0.6682480 - 1.2571764E+01 0.7552115 -Mo S - 4.1304342E+00 1.0000000 -Mo S - 9.6478113E-01 1.0000000 -Mo S - 4.3736649E-01 1.0000000 -Mo S - 1.1318606E-01 1.0000000 -Mo S - 5.7579424E-02 1.0000000 -Mo S - 2.7018151E-02 1.0000000 -Mo P - 9.1087343E+00 0.1019213 - 5.3495477E+00 -0.3846028 - 1.4870197E+00 0.5345713 - 9.0585474E-01 0.6172412 -Mo P - 5.0141240E-01 1.0000000 -Mo P - 2.3286318E-01 1.0000000 -Mo P - 6.2000000E-02 1.0000000 -Mo P - 2.1000000E-02 1.0000000 -Mo D - 1.7215377E+01 0.0030147 - 5.8496917E+00 -0.0289238 - 1.8232967E+00 0.2539864 - 8.6970233E-01 0.5272560 -Mo D - 3.9461698E-01 1.0000000 -Mo D - 1.7084141E-01 1.0000000 -Mo D - 6.9272820E-02 1.0000000 -Mo F - 1.9462500E+00 1.0000000 -Mo F - 6.5545000E-01 1.0000000 -Mo F - 2.2074000E-01 1.0000000 -Mo G - 6.4670000E-01 1.0000000 -Mo S - 9.0060505E-03 1.0000000 -Mo P - 7.0000000E-03 1.0000000 -END - -basis "Tc_ma-qzvp" SPHERICAL -Tc S - 1.5000000E+01 -0.3134922 - 1.3500000E+01 0.4479362 - 7.1022525E+00 0.0200518 -Tc S - 4.4415995E+00 1.0000000 -Tc S - 1.0660128E+00 1.0000000 -Tc S - 4.8568560E-01 1.0000000 -Tc S - 1.2654965E-01 1.0000000 -Tc S - 6.6997954E-02 1.0000000 -Tc S - 2.9822105E-02 1.0000000 -Tc P - 1.0298030E+01 0.0838672 - 5.7213793E+00 -0.3624696 - 1.6296064E+00 0.5364946 - 9.7528623E-01 0.6183721 -Tc P - 5.3997626E-01 1.0000000 -Tc P - 2.5172025E-01 1.0000000 -Tc P - 6.4000000E-02 1.0000000 -Tc P - 2.1500000E-02 1.0000000 -Tc D - 1.8617708E+01 0.0027057 - 5.8369804E+00 -0.0359686 - 2.0921979E+00 0.2133485 - 1.0148117E+00 0.4571397 -Tc D - 4.6154215E-01 1.0000000 -Tc D - 1.9795071E-01 1.0000000 -Tc D - 7.8619872E-02 1.0000000 -Tc F - 2.3724000E+00 1.0000000 -Tc F - 7.9080000E-01 1.0000000 -Tc F - 2.6360000E-01 1.0000000 -Tc G - 8.2510000E-01 1.0000000 -Tc S - 9.9407016E-03 1.0000000 -Tc P - 7.1666667E-03 1.0000000 -END - -basis "Ru_ma-qzvp" SPHERICAL -Ru S - 1.5000000E+01 0.4020571 - 1.3500000E+01 -0.5941717 - 7.2130869E+00 0.1254103 -Ru S - 4.5405901E+00 1.0000000 -Ru S - 1.1904974E+00 1.0000000 -Ru S - 5.4307532E-01 1.0000000 -Ru S - 1.3700563E-01 1.0000000 -Ru S - 7.3396375E-02 1.0000000 -Ru S - 3.1250715E-02 1.0000000 -Ru P - 1.1388100E+01 0.0558715 - 6.1591006E+00 -0.2580845 - 1.7320431E+00 0.4292427 - 1.0194857E+00 0.4331335 -Ru P - 5.8131419E-01 1.0000000 -Ru P - 2.7290530E-01 1.0000000 -Ru P - 6.6000000E-02 1.0000000 -Ru P - 2.2000000E-02 1.0000000 -Ru D - 1.8598248E+01 0.0031557 - 6.7883774E+00 -0.0345511 - 2.2470798E+00 0.2170857 - 1.0884195E+00 0.4283414 -Ru D - 4.9787893E-01 1.0000000 -Ru D - 2.1481968E-01 1.0000000 -Ru D - 8.5666751E-02 1.0000000 -Ru F - 2.8246600E+00 1.0000000 -Ru F - 9.4314000E-01 1.0000000 -Ru F - 3.1491000E-01 1.0000000 -Ru G - 1.0093000E+00 1.0000000 -Ru S - 1.0416905E-02 1.0000000 -Ru P - 7.3333333E-03 1.0000000 -END - -basis "Rh_ma-qzvp" SPHERICAL -Rh S - 1.5000000E+01 0.5025806 - 1.3500000E+01 -0.7643328 - 7.4051116E+00 0.3114529 -Rh S - 4.5131696E+00 1.0000000 -Rh S - 1.3235977E+00 1.0000000 -Rh S - 6.0954145E-01 1.0000000 -Rh S - 1.8907193E-01 1.0000000 -Rh S - 8.9080451E-02 1.0000000 -Rh S - 3.4131568E-02 1.0000000 -Rh P - 1.1839425E+01 0.0597874 - 6.6953653E+00 -0.2474345 - 1.8333616E+00 0.4298700 - 1.0267932E+00 0.4254731 -Rh P - 5.8071767E-01 1.0000000 -Rh P - 2.7907753E-01 1.0000000 -Rh P - 6.7108955E-02 1.0000000 -Rh P - 2.2101542E-02 1.0000000 -Rh D - 2.6341167E+01 0.0020623 - 7.8709463E+00 -0.0172393 - 2.5989971E+00 0.1728484 - 1.2613436E+00 0.3628210 -Rh D - 5.7578408E-01 1.0000000 -Rh D - 2.4725175E-01 1.0000000 -Rh D - 9.7531210E-02 1.0000000 -Rh F - 3.2739100E+00 1.0000000 -Rh F - 1.0949900E+00 1.0000000 -Rh F - 3.6623000E-01 1.0000000 -Rh G - 1.1935000E+00 1.0000000 -Rh S - 1.1377189E-02 1.0000000 -Rh P - 7.3671807E-03 1.0000000 -END - -basis "Pd_ma-qzvp" SPHERICAL -Pd S - 1.5262399E+01 0.4414573 - 1.3721983E+01 -0.7029301 - 4.8448286E+00 0.3609539 -Pd S - 8.7309327E+00 1.0000000 -Pd S - 1.4357564E+00 1.0000000 -Pd S - 6.6088434E-01 1.0000000 -Pd S - 2.0897213E-01 1.0000000 -Pd S - 9.1936736E-02 1.0000000 -Pd S - 3.4733480E-02 1.0000000 -Pd P - 1.2585237E+01 0.0600020 - 7.2058105E+00 -0.2402218 - 1.9558706E+00 0.4342494 - 1.0534419E+00 0.4208444 -Pd P - 5.9809390E-01 1.0000000 -Pd P - 3.0362411E-01 1.0000000 -Pd P - 8.8000000E-02 1.0000000 -Pd P - 3.0000000E-02 1.0000000 -Pd D - 2.8840986E+01 0.0021131 - 8.4584163E+00 -0.0179132 - 2.8648942E+00 0.1716551 - 1.3966489E+00 0.3614925 -Pd D - 6.3921677E-01 1.0000000 -Pd D - 2.7502320E-01 1.0000000 -Pd D - 1.0829940E-01 1.0000000 -Pd F - 3.7200000E+00 1.0000000 -Pd F - 1.2462900E+00 1.0000000 -Pd F - 4.1754000E-01 1.0000000 -Pd G - 1.3777000E+00 1.0000000 -Pd S - 1.1577827E-02 1.0000000 -Pd P - 1.0000000E-02 1.0000000 -END - -basis "Ag_ma-qzvp" SPHERICAL -Ag S - 2.5650898E+02 0.0007322 - 1.9000000E+01 -0.1470698 - 1.4129750E+01 0.4791488 - 9.4840600E+00 -0.2693080 -Ag S - 5.5812683E+00 1.0000000 -Ag S - 1.4763753E+00 1.0000000 -Ag S - 6.6184584E-01 1.0000000 -Ag S - 1.5382172E-01 1.0000000 -Ag S - 7.9534249E-02 1.0000000 -Ag S - 3.2408625E-02 1.0000000 -Ag P - 1.3350390E+01 0.0624792 - 7.7163302E+00 -0.2439869 - 2.0864535E+00 0.4543976 - 1.0577806E+00 0.4760749 -Ag P - 5.2564428E-01 1.0000000 -Ag P - 2.3694909E-01 1.0000000 -Ag P - 6.6457980E-02 1.0000000 -Ag P - 2.1864839E-02 1.0000000 -Ag D - 3.2147961E+01 0.0034565 - 9.0323725E+00 -0.0281353 - 3.1673541E+00 0.2699949 - 1.5519381E+00 0.5766677 -Ag D - 7.1310284E-01 1.0000000 -Ag D - 3.0749742E-01 1.0000000 -Ag D - 1.2094304E-01 1.0000000 -Ag F - 4.1631100E+00 1.0000000 -Ag F - 1.3971100E+00 1.0000000 -Ag F - 4.6886000E-01 1.0000000 -Ag G - 1.5619000E+00 1.0000000 -Ag S - 1.0802875E-02 1.0000000 -Ag P - 7.2882798E-03 1.0000000 -END - -basis "Cd_ma-qzvp" SPHERICAL -Cd S - 2.6930016E+02 0.0006269 - 1.8554269E+01 -0.4345662 - 1.6729943E+01 0.6604307 - 1.1768547E+01 -0.1179351 -Cd S - 6.1816604E+00 1.0000000 -Cd S - 1.5775744E+00 1.0000000 -Cd S - 7.1857981E-01 1.0000000 -Cd S - 1.6433138E-01 1.0000000 -Cd S - 7.6794159E-02 1.0000000 -Cd S - 3.4377200E-02 1.0000000 -Cd P - 1.4107678E+01 0.0703073 - 8.2750041E+00 -0.2647482 - 2.2507338E+00 0.4749485 - 1.1914970E+00 0.4632702 -Cd P - 6.6041258E-01 1.0000000 -Cd P - 3.3804404E-01 1.0000000 -Cd P - 9.6004038E-02 1.0000000 -Cd P - 3.3681030E-02 1.0000000 -Cd D - 3.5689193E+01 0.0044456 - 9.3407972E+00 -0.0391854 - 3.5922659E+00 0.3123597 - 1.7980677E+00 0.7116374 -Cd D - 8.4830058E-01 1.0000000 -Cd D - 3.7846493E-01 1.0000000 -Cd D - 1.5420102E-01 1.0000000 -Cd F - 4.7689900E+00 1.0000000 -Cd F - 1.5981300E+00 1.0000000 -Cd F - 5.3555000E-01 1.0000000 -Cd G - 1.7896000E+00 1.0000000 -Cd S - 1.1459067E-02 1.0000000 -Cd P - 1.1227010E-02 1.0000000 -END - -basis "In_ma-qzvp" SPHERICAL -In S - 8.9318400E+03 0.0000190 - 1.3522200E+03 0.0001310 - 3.0339300E+02 0.0004780 - 4.5122900E+01 0.0117080 - 2.8182200E+01 -0.0873300 - 1.7604800E+01 0.2595770 - 6.9405800E+00 -0.6284710 - 4.3337700E+00 -0.1587180 - 1.9868400E+00 0.6744040 -In S - 2.0245544E+01 0.0296503 - 1.1072298E+01 -0.1474537 - 2.4929239E+00 0.5323206 -In S - 1.0438672E+00 1.0000000 -In S - 5.3244484E-01 1.0000000 -In S - 2.1211307E-01 1.0000000 -In S - 9.5475197E-02 1.0000000 -In S - 4.2357645E-02 1.0000000 -In P - 1.2923300E+02 0.0002790 - 2.9628400E+01 -0.0061710 - 1.8521100E+01 0.0469120 - 8.2853600E+00 -0.2399040 - 2.4993900E+00 0.4298110 - 1.3221600E+00 0.4861010 - 6.8870700E-01 0.2220370 -In P - 1.3248633E+01 -0.0182030 - 3.0240161E+00 0.3147694 - 1.0805448E+00 0.7191965 -In P - 3.3353582E-01 1.0000000 -In P - 1.5403760E-01 1.0000000 -In P - 6.5770425E-02 1.0000000 -In P - 2.7642180E-02 1.0000000 -In D - 1.3181132E+02 0.0002228 - 3.7030876E+01 0.0019331 - 1.1378665E+01 -0.0178703 - 6.4488212E+00 0.0229534 - 3.4878752E+00 0.1753675 - 1.9912338E+00 0.2928883 - 1.1306610E+00 0.3101896 - 6.3074843E-01 0.2424765 -In D - 3.3856464E-01 1.0000000 -In D - 1.7026199E-01 1.0000000 -In D - 6.9200000E-02 1.0000000 -In F - 3.9210000E-01 1.0000000 -In F - 1.5600000E-01 1.0000000 -In F - 1.3983200E+00 1.0000000 -In F - 4.1949600E+00 1.0000000 -In G - 3.4190000E-01 1.0000000 -In S - 1.4119215E-02 1.0000000 -In P - 9.2140601E-03 1.0000000 -END - -basis "Sn_ma-qzvp" SPHERICAL -Sn S - 1.1606900E+04 0.0000290 - 1.7548000E+03 0.0002060 - 3.9717800E+02 0.0008070 - 9.0299000E+01 0.0024710 - 3.1489000E+01 -0.0400250 - 1.9668500E+01 0.1631520 - 7.0675900E+00 -0.5569830 - 4.4149000E+00 -0.1699320 - 2.1635600E+00 0.6510280 -Sn S - 2.0197961E+01 0.0223939 - 1.0880108E+01 -0.1433076 - 2.7745387E+00 0.5327853 -Sn S - 1.1440978E+00 1.0000000 -Sn S - 5.8550056E-01 1.0000000 -Sn S - 2.5317090E-01 1.0000000 -Sn S - 1.1599462E-01 1.0000000 -Sn S - 5.2233584E-02 1.0000000 -Sn P - 1.9549500E+02 0.0002580 - 1.8256300E+01 0.0443410 - 1.1409400E+01 -0.1091420 - 6.9056700E+00 -0.1386060 - 2.9820600E+00 0.3437430 - 1.6084300E+00 0.5182710 - 8.3176700E-01 0.2787060 -Sn P - 1.3304066E+01 -0.0206948 - 3.4193504E+00 0.3365459 - 1.2382900E+00 0.7139776 -Sn P - 3.9265300E-01 1.0000000 -Sn P - 1.9313060E-01 1.0000000 -Sn P - 8.6443519E-02 1.0000000 -Sn P - 3.7350685E-02 1.0000000 -Sn D - 1.4382134E+02 0.0002617 - 4.1039941E+01 0.0021562 - 1.1508999E+01 -0.0247713 - 8.4312613E+00 0.0290222 - 4.0180001E+00 0.1617134 - 2.3122022E+00 0.2921352 - 1.3168563E+00 0.3224104 - 7.3729127E-01 0.2462943 -Sn D - 4.0109473E-01 1.0000000 -Sn D - 2.0593355E-01 1.0000000 -Sn D - 8.6600000E-02 1.0000000 -Sn F - 4.3150000E-01 1.0000000 -Sn F - 1.7720000E-01 1.0000000 -Sn F - 1.5915400E+00 1.0000000 -Sn F - 4.7988894E+00 1.0000000 -Sn G - 3.7740000E-01 1.0000000 -Sn S - 1.7411195E-02 1.0000000 -Sn P - 1.2450228E-02 1.0000000 -END - -basis "Sb_ma-qzvp" SPHERICAL -Sb S - 1.2339317E+04 0.0000385 - 1.8547043E+03 0.0002770 - 4.1844442E+02 0.0011162 - 9.6965111E+01 0.0028828 - 2.8537960E+01 -0.0605564 - 1.7862907E+01 0.2798884 - 8.4541755E+00 -0.5474848 - 5.2813981E+00 -0.3033629 - 2.3194619E+00 0.6809328 -Sb S - 2.5336267E+01 0.0224144 - 1.2477043E+01 -0.1473781 - 3.0723143E+00 0.5327847 -Sb S - 1.2167512E+00 1.0000000 -Sb S - 6.0174775E-01 1.0000000 -Sb S - 2.8323936E-01 1.0000000 -Sb S - 1.3221766E-01 1.0000000 -Sb S - 6.0986719E-02 1.0000000 -Sb P - 1.6289300E+02 0.0003750 - 3.0399600E+01 -0.0047980 - 1.9000400E+01 0.0547310 - 9.3225600E+00 -0.2552840 - 3.0166800E+00 0.3453770 - 1.8621900E+00 0.4048330 - 1.1033100E+00 0.3259220 -Sb P - 1.2665326E+01 -0.0206948 - 3.3473443E+00 0.2687841 - 1.1722159E+00 0.7259052 -Sb P - 5.8886745E-01 1.0000000 -Sb P - 2.5014250E-01 1.0000000 -Sb P - 1.1120161E-01 1.0000000 -Sb P - 4.8206685E-02 1.0000000 -Sb D - 1.4261790E+02 0.0003469 - 4.0920334E+01 0.0027418 - 1.0854521E+01 -0.0338474 - 8.3926458E+00 0.0427540 - 4.1806878E+00 0.1654510 - 2.5346474E+00 0.2682198 - 1.5175456E+00 0.3148208 - 8.6799626E-01 0.2548591 -Sb D - 4.7323071E-01 1.0000000 -Sb D - 2.4111763E-01 1.0000000 -Sb D - 1.0080000E-01 1.0000000 -Sb F - 4.8490000E-01 1.0000000 -Sb F - 2.0490000E-01 1.0000000 -Sb F - 1.7880600E+00 1.0000000 -Sb F - 5.6265581E+00 1.0000000 -Sb G - 4.2340000E-01 1.0000000 -Sb S - 2.0328906E-02 1.0000000 -Sb P - 1.6068895E-02 1.0000000 -END - -basis "Te_ma-qzvp" SPHERICAL -Te S - 1.5746300E+04 0.0000540 - 2.3692500E+03 0.0003980 - 5.3586000E+02 0.0016620 - 1.4188500E+02 0.0036360 - 2.7819700E+01 -0.0584270 - 1.7387900E+01 0.3665200 - 1.0865600E+01 -0.3975890 - 6.5688500E+00 -0.5191750 - 2.4013900E+00 0.6876520 -Te S - 2.9383253E+01 0.0300798 - 1.5946408E+01 -0.1363163 - 3.6679903E+00 0.5346757 -Te S - 1.2865442E+00 1.0000000 -Te S - 6.3533595E-01 1.0000000 -Te S - 2.9807786E-01 1.0000000 -Te S - 1.4061249E-01 1.0000000 -Te S - 6.5660656E-02 1.0000000 -Te P - 7.5022200E+02 0.0000520 - 1.6396100E+02 0.0004100 - 1.6922700E+01 0.0833870 - 1.0575500E+01 -0.2682120 - 5.7046200E+00 -0.0229320 - 2.9802200E+00 0.4955480 - 1.5197000E+00 0.5145220 -Te P - 1.3925457E+01 -0.0213368 - 4.2323767E+00 0.2243396 - 1.4547631E+00 0.7319853 -Te P - 7.5528784E-01 1.0000000 -Te P - 3.1829451E-01 1.0000000 -Te P - 1.3721831E-01 1.0000000 -Te P - 5.7099171E-02 1.0000000 -Te D - 1.4630727E+02 0.0004382 - 4.2243859E+01 0.0033559 - 9.9155378E+00 -0.1115719 - 8.9949644E+00 0.1326957 - 4.1376628E+00 0.2157404 - 2.3659339E+00 0.3258368 - 1.3736142E+00 0.3068592 - 7.9846379E-01 0.1944524 -Te D - 4.5685175E-01 1.0000000 -Te D - 2.5022748E-01 1.0000000 -Te D - 1.1560000E-01 1.0000000 -Te F - 5.1840000E-01 1.0000000 -Te F - 2.1350000E-01 1.0000000 -Te F - 1.9347800E+00 1.0000000 -Te F - 5.8043400E+00 1.0000000 -Te G - 4.2940000E-01 1.0000000 -Te S - 2.1886885E-02 1.0000000 -Te P - 1.9033057E-02 1.0000000 -END - -basis "I_ma-qzvp" SPHERICAL -I S - 1.6788400E+04 0.0000410 - 2.5266400E+03 0.0003030 - 5.7198400E+02 0.0012470 - 1.5043400E+02 0.0026590 - 2.9540500E+01 -0.0531900 - 1.8457100E+01 0.3400960 - 1.1528600E+01 -0.3523550 - 7.0828900E+00 -0.5413850 - 2.5040500E+00 0.7157490 -I S - 2.5058618E+01 0.0408978 - 1.5621979E+01 -0.1426967 - 3.3536325E+00 0.5291632 -I S - 1.3540145E+00 1.0000000 -I S - 6.7430473E-01 1.0000000 -I S - 3.2727137E-01 1.0000000 -I S - 1.5749364E-01 1.0000000 -I S - 7.4377728E-02 1.0000000 -I P - 6.5627400E+02 0.0000910 - 1.4923200E+02 0.0006130 - 1.9015300E+01 0.0599230 - 1.0737800E+01 -0.2492580 - 6.4420800E+00 -0.0043750 - 3.0920300E+00 0.5139990 - 1.5787400E+00 0.5072130 -I P - 1.5660512E+01 -0.0221438 - 4.9250670E+00 0.2351806 - 1.6692320E+00 0.7315393 -I P - 7.7817898E-01 1.0000000 -I P - 3.5608844E-01 1.0000000 -I P - 1.5493243E-01 1.0000000 -I P - 6.4666212E-02 1.0000000 -I D - 3.1822408E+02 0.0001095 - 9.5810227E+01 0.0009192 - 3.5322295E+01 0.0047917 - 1.3107448E+01 -0.0162805 - 6.2949153E+00 0.0908896 - 3.6826101E+00 0.2748354 - 2.0858951E+00 0.3606790 - 1.1644342E+00 0.2838400 -I D - 6.3180613E-01 1.0000000 -I D - 3.2215085E-01 1.0000000 -I D - 1.3490000E-01 1.0000000 -I F - 5.8780000E-01 1.0000000 -I F - 2.5000000E-01 1.0000000 -I F - 2.1780000E+00 1.0000000 -I F - 6.4253614E+00 1.0000000 -I G - 4.7390000E-01 1.0000000 -I S - 2.4792576E-02 1.0000000 -I P - 2.1555404E-02 1.0000000 -END - -basis "Xe_ma-qzvp" SPHERICAL -Xe S - 1.8774300E+04 0.0000680 - 2.8248100E+03 0.0005010 - 6.4008800E+02 0.0020970 - 1.7261600E+02 0.0044930 - 2.9516900E+01 -0.0471510 - 1.8444800E+01 0.3740330 - 1.1523800E+01 -0.5128260 - 6.6189000E+00 -0.4786240 - 2.9955200E+00 0.5964710 -Xe S - 2.7052172E+01 0.1118961 - 2.0940622E+01 -0.2405542 - 6.0024591E+00 0.5145208 -Xe S - 1.6532587E+00 1.0000000 -Xe S - 8.7553889E-01 1.0000000 -Xe S - 4.1033617E-01 1.0000000 -Xe S - 1.9493586E-01 1.0000000 -Xe S - 9.0171093E-02 1.0000000 -Xe P - 6.1333100E+02 0.0001380 - 1.4171000E+02 0.0008530 - 2.0310600E+01 0.0550240 - 1.1033100E+01 -0.2529880 - 6.8951300E+00 0.0097460 - 3.2416600E+00 0.5267970 - 1.6653500E+00 0.5018320 -Xe P - 1.8388908E+01 -0.0245144 - 6.1139045E+00 0.2526567 - 1.8729816E+00 0.7293833 -Xe P - 8.2004666E-01 1.0000000 -Xe P - 3.9552648E-01 1.0000000 -Xe P - 1.7445510E-01 1.0000000 -Xe P - 7.3389993E-02 1.0000000 -Xe D - 3.1566107E+02 0.0001424 - 9.5553874E+01 0.0011708 - 3.5451236E+01 0.0058783 - 1.3153211E+01 -0.0167642 - 6.3847330E+00 0.1155842 - 3.6968166E+00 0.3037592 - 2.0976070E+00 0.3603773 - 1.1951247E+00 0.2481343 -Xe D - 6.8431725E-01 1.0000000 -Xe D - 3.7710480E-01 1.0000000 -Xe D - 1.6760000E-01 1.0000000 -Xe F - 6.6190000E-01 1.0000000 -Xe F - 2.9790000E-01 1.0000000 -Xe F - 2.4323000E+00 1.0000000 -Xe F - 7.2077392E+00 1.0000000 -Xe G - 5.2780000E-01 1.0000000 -Xe S - 3.0057031E-02 1.0000000 -Xe P - 2.4463331E-02 1.0000000 -END - -basis "Cs_ma-qzvp" SPHERICAL -Cs S - 5.8684830E+00 0.1290663 - 4.3741039E+00 -0.3438045 - 1.7951201E+00 0.6993735 -Cs S - 3.7816941E-01 1.0000000 -Cs S - 1.6624693E-01 1.0000000 -Cs S - 2.7763176E-02 1.0000000 -Cs S - 1.6113006E-02 1.0000000 -Cs S - 1.0996109E-02 1.0000000 -Cs P - 4.2749776E+00 0.0455953 - 1.9639316E+00 -0.2503113 - 4.7666322E-01 0.5566011 -Cs P - 2.1736719E-01 1.0000000 -Cs P - 9.7276294E-02 1.0000000 -Cs P - 2.6770518E-02 1.0000000 -Cs P - 1.0845412E-02 1.0000000 -Cs D - 2.0091044E+00 -0.0034453 - 3.5778351E-01 0.2268660 -Cs D - 1.1070568E-01 1.0000000 -Cs D - 3.3216215E-02 1.0000000 -Cs D - 1.1409381E-02 1.0000000 -Cs F - 5.8777000E-01 1.0000000 -Cs S - 3.6653696E-03 1.0000000 -Cs P - 3.6151374E-03 1.0000000 -END - -basis "Ba_ma-qzvp" SPHERICAL -Ba S - 5.7000000E+00 1.3292982 - 5.2043612E+00 -1.7367497 -Ba S - 2.1475437E+00 1.0000000 -Ba S - 4.1033661E-01 1.0000000 -Ba S - 1.8393533E-01 1.0000000 -Ba S - 7.2521217E-02 1.0000000 -Ba S - 3.4526335E-02 1.0000000 -Ba S - 1.6157892E-02 1.0000000 -Ba P - 5.6000000E+00 0.5138503 - 5.1104879E+00 -0.7052924 - 2.5006545E+00 0.4282233 - 5.1947995E-01 -0.5712598 -Ba P - 2.4536995E-01 1.0000000 -Ba P - 1.1256057E-01 1.0000000 -Ba P - 3.4917622E-02 1.0000000 -Ba P - 1.6320066E-02 1.0000000 -Ba D - 2.7000000E+00 0.1437207 - 2.3460741E+00 -0.1956535 - 3.9553543E-01 0.2996306 -Ba D - 1.2967936E-01 1.0000000 -Ba D - 4.0463067E-02 1.0000000 -Ba F - 6.5760000E-01 1.0000000 -Ba S - 5.3859640E-03 1.0000000 -Ba P - 5.4400219E-03 1.0000000 -END - -basis "La_ma-qzvp" SPHERICAL -La S - 2.6077272E+01 0.0023199 - 5.7127838E+00 -0.2978772 - 4.4057848E+00 0.7002272 -La S - 2.1315326E+00 1.0000000 -La S - 4.9385809E-01 1.0000000 -La S - 2.3595688E-01 1.0000000 -La S - 6.3593490E-02 1.0000000 -La S - 3.1545395E-02 1.0000000 -La S - 1.5777655E-02 1.0000000 -La P - 6.0000000E+00 -0.0113980 - 3.6808192E+00 0.1467504 - 2.3265462E+00 -0.3558182 - 6.4342630E-01 0.4583496 -La P - 3.3584282E-01 1.0000000 -La P - 1.6519052E-01 1.0000000 -La P - 5.6715972E-02 1.0000000 -La P - 2.2100825E-02 1.0000000 -La D - 1.2000000E+00 -0.3580348 - 1.0239524E+00 0.4048373 - 3.7508490E-01 0.3764964 -La D - 1.7161940E-01 1.0000000 -La D - 7.8780423E-02 1.0000000 -La D - 3.5000048E-02 1.0000000 -La F - 6.5580000E-01 1.0000000 -La F - 2.5683000E-01 1.0000000 -La F - 1.0058000E-01 1.0000000 -La G - 1.7907000E-01 1.0000000 -La S - 5.2592184E-03 1.0000000 -La P - 7.3669416E-03 1.0000000 -END - -basis "Ce_ma-qzvp" SPHERICAL -Ce S - 1.7184979E+05 0.0000014 - 2.5914633E+04 0.0000125 - 6.0522889E+03 0.0000469 - 1.6779296E+03 0.0002681 - 5.5823807E+02 0.0003455 - 1.6461473E+02 0.0023438 -Ce S - 3.5766725E+01 1.0000000 -Ce S - 2.4718526E+01 1.0000000 -Ce S - 1.2178336E+01 1.0000000 -Ce S - 2.9724445E+00 1.0000000 -Ce S - 1.5372971E+00 1.0000000 -Ce S - 6.6596907E-01 1.0000000 -Ce S - 3.0207586E-01 1.0000000 -Ce S - 7.5509807E-02 1.0000000 -Ce S - 3.9293302E-02 1.0000000 -Ce S - 1.6476593E-02 1.0000000 -Ce P - 3.7859600E+03 0.0000054 - 1.0370312E+03 0.0000661 - 3.6205106E+02 0.0001700 - 1.2643025E+02 0.0011842 - 3.1945337E+01 -0.0720851 - 2.7731995E+01 0.1455418 - 1.2868416E+01 -0.3439367 - 7.4424644E+00 0.8443283 - 3.7758149E+00 0.6048545 -Ce P - 2.0117640E+01 0.0872529 - 1.1746761E+01 -0.2754018 -Ce P - 7.4414519E+00 1.0000000 -Ce P - 1.9466560E+00 1.0000000 -Ce P - 8.9760942E-01 1.0000000 -Ce P - 4.3115880E-01 1.0000000 -Ce P - 1.9644893E-01 1.0000000 -Ce P - 6.7000000E-02 1.0000000 -Ce P - 3.0000000E-02 1.0000000 -Ce D - 5.8349490E+02 0.0000514 - 1.7265273E+02 0.0003414 - 8.1034652E+01 0.0012874 - 2.5794017E+01 0.0327032 - 1.9282414E+01 -0.0672584 - 5.8682533E+00 0.3181760 -Ce D - 2.9553123E+00 1.0000000 -Ce D - 1.4218777E+00 1.0000000 -Ce D - 5.9870682E-01 1.0000000 -Ce D - 2.2659352E-01 1.0000000 -Ce D - 7.7067181E-02 1.0000000 -Ce F - 1.4770956E+02 0.0022109 - 5.1341400E+01 0.0297350 - 2.2778149E+01 0.1338476 - 1.1017851E+01 0.2984431 - 5.6372338E+00 0.4984818 - 2.9619891E+00 0.6250440 -Ce F - 1.5059959E+00 1.0000000 -Ce F - 7.1613746E-01 1.0000000 -Ce F - 3.2658877E-01 1.0000000 -Ce F - 1.3555739E-01 1.0000000 -Ce G - 9.2034200E+00 0.0396300 - 1.7897200E+00 0.3860400 -Ce G - 3.7110000E-01 1.0000000 -Ce S - 5.4921976E-03 1.0000000 -Ce P - 1.0000000E-02 1.0000000 -END - -basis "Pr_ma-qzvp" SPHERICAL -Pr S - 1.7187836E+05 0.0000024 - 2.5919313E+04 0.0000210 - 6.0430464E+03 0.0000820 - 1.6863772E+03 0.0004336 - 5.5708179E+02 0.0006876 - 1.7326962E+02 0.0028193 -Pr S - 3.7508684E+01 1.0000000 -Pr S - 2.5608334E+01 1.0000000 -Pr S - 1.2761542E+01 1.0000000 -Pr S - 3.1513711E+00 1.0000000 -Pr S - 1.6380689E+00 1.0000000 -Pr S - 6.9424991E-01 1.0000000 -Pr S - 3.1393019E-01 1.0000000 -Pr S - 7.5158843E-02 1.0000000 -Pr S - 3.9097150E-02 1.0000000 -Pr S - 1.5986384E-02 1.0000000 -Pr P - 3.7862449E+03 0.0000099 - 1.0376260E+03 0.0000921 - 3.6155334E+02 0.0002968 - 1.2720648E+02 0.0016597 - 3.2715092E+01 -0.0502726 - 2.8054311E+01 0.1179135 - 1.3070424E+01 -0.3401196 - 7.4431255E+00 0.1209490 - 3.7849423E+00 0.6245294 -Pr P - 2.4161348E+01 0.0646035 - 1.1607939E+01 -0.2591926 - 7.6265006E+00 -0.0816956 -Pr P - 1.9449461E+00 1.0000000 -Pr P - 8.9713301E-01 1.0000000 -Pr P - 4.2876710E-01 1.0000000 -Pr P - 1.9620466E-01 1.0000000 -Pr P - 6.7000000E-02 1.0000000 -Pr P - 3.0000000E-02 1.0000000 -Pr D - 6.0497646E+02 0.0000576 - 1.7612719E+02 0.0006636 - 7.8533828E+01 0.0009695 - 4.1783873E+01 0.0071906 - 1.4529399E+01 -0.0435478 - 6.7887748E+00 0.2726414 -Pr D - 3.3674123E+00 1.0000000 -Pr D - 1.5954621E+00 1.0000000 -Pr D - 6.7274523E-01 1.0000000 -Pr D - 2.4808232E-01 1.0000000 -Pr D - 8.2279537E-02 1.0000000 -Pr F - 1.5760713E+02 0.0021597 - 5.8754841E+01 0.0233895 - 2.7220518E+01 0.1131226 - 1.3336410E+01 0.2780709 - 6.6891249E+00 0.5083973 - 3.3698769E+00 0.6755107 -Pr F - 1.6945270E+00 1.0000000 -Pr F - 8.3728687E-01 1.0000000 -Pr F - 3.9821524E-01 1.0000000 -Pr F - 1.7174854E-01 1.0000000 -Pr G - 1.0214060E+01 0.0490900 - 2.1188600E+00 0.4201000 -Pr G - 4.0953000E-01 1.0000000 -Pr S - 5.3287945E-03 1.0000000 -Pr P - 1.0000000E-02 1.0000000 -END - -basis "Nd_ma-qzvp" SPHERICAL -Nd S - 1.7186072E+05 0.0000046 - 2.5925918E+04 0.0000384 - 6.0160986E+03 0.0001636 - 1.7028785E+03 0.0007559 - 5.5581991E+02 0.0014405 - 1.8545671E+02 0.0038749 -Nd S - 4.0387765E+01 1.0000000 -Nd S - 2.6419475E+01 1.0000000 -Nd S - 1.3166099E+01 1.0000000 -Nd S - 3.4442717E+00 1.0000000 -Nd S - 1.8593114E+00 1.0000000 -Nd S - 7.3734049E-01 1.0000000 -Nd S - 3.3516603E-01 1.0000000 -Nd S - 7.6102074E-02 1.0000000 -Nd S - 3.7665453E-02 1.0000000 -Nd S - 1.5403095E-02 1.0000000 -Nd P - 3.7861487E+03 0.0000163 - 1.0394322E+03 0.0001333 - 3.6078475E+02 0.0004919 - 1.2805333E+02 0.0023662 - 3.3613552E+01 -0.0285862 - 2.8430204E+01 0.0887579 - 1.3207453E+01 -0.3316409 - 7.4494413E+00 0.1625642 - 3.7965194E+00 0.6305542 -Nd P - 2.7205212E+01 0.0516159 - 1.1989543E+01 -0.2325545 - 7.4580176E+00 -0.1014718 -Nd P - 1.9452689E+00 1.0000000 -Nd P - 8.9684659E-01 1.0000000 -Nd P - 4.2075595E-01 1.0000000 -Nd P - 1.8940145E-01 1.0000000 -Nd P - 6.7000000E-02 1.0000000 -Nd P - 3.0000000E-02 1.0000000 -Nd D - 5.9971962E+02 0.0000873 - 1.8649201E+02 0.0008162 - 7.8459243E+01 0.0016080 - 4.5079409E+01 0.0081295 - 1.2096127E+01 -0.0515053 - 7.2614876E+00 0.3013394 -Nd D - 3.5030250E+00 1.0000000 -Nd D - 1.6774414E+00 1.0000000 -Nd D - 7.4667541E-01 1.0000000 -Nd D - 2.3403896E-01 1.0000000 -Nd D - 7.7755688E-02 1.0000000 -Nd F - 1.5712918E+02 0.0026375 - 5.8663876E+01 0.0269481 - 2.7234219E+01 0.1294863 - 1.3305862E+01 0.3070074 - 6.7268800E+00 0.5306021 - 3.3797928E+00 0.6997793 -Nd F - 1.6770057E+00 1.0000000 -Nd F - 8.3613710E-01 1.0000000 -Nd F - 4.0537424E-01 1.0000000 -Nd F - 1.7130586E-01 1.0000000 -Nd G - 1.0762250E+01 0.0689800 - 2.2955700E+00 0.5259200 -Nd G - 4.3122000E-01 1.0000000 -Nd S - 5.1343649E-03 1.0000000 -Nd P - 1.0000000E-02 1.0000000 -END - -basis "Pm_ma-qzvp" SPHERICAL -Pm S - 1.7185715E+05 0.0000093 - 2.5926774E+04 0.0000725 - 6.0145503E+03 0.0003408 - 1.7042977E+03 0.0013939 - 5.5362270E+02 0.0031432 - 1.8636065E+02 0.0059539 -Pm S - 4.0979327E+01 1.0000000 -Pm S - 2.6943620E+01 1.0000000 -Pm S - 1.3920657E+01 1.0000000 -Pm S - 3.5125058E+00 1.0000000 -Pm S - 1.8577816E+00 1.0000000 -Pm S - 7.3977801E-01 1.0000000 -Pm S - 3.3486572E-01 1.0000000 -Pm S - 7.6278739E-02 1.0000000 -Pm S - 3.7612602E-02 1.0000000 -Pm S - 1.5384156E-02 1.0000000 -Pm P - 3.7858366E+03 0.0000188 - 1.0406230E+03 0.0000583 - 3.5972533E+02 0.0005320 - 1.2949743E+02 0.0010683 - 3.3998828E+01 0.0055300 - 2.8652863E+01 0.0151209 - 1.3632479E+01 -0.1458145 - 7.4715376E+00 0.1174878 - 3.8117016E+00 0.3699068 -Pm P - 2.7458309E+01 0.0532913 - 1.2656920E+01 -0.2283245 - 7.4770689E+00 -0.0714011 -Pm P - 1.9400892E+00 1.0000000 -Pm P - 8.9762577E-01 1.0000000 -Pm P - 4.1905960E-01 1.0000000 -Pm P - 1.8823218E-01 1.0000000 -Pm P - 6.7000000E-02 1.0000000 -Pm P - 3.0000000E-02 1.0000000 -Pm D - 5.9574009E+02 0.0001120 - 1.9309696E+02 0.0010970 - 8.0046899E+01 0.0031080 - 4.1801970E+01 0.0119025 - 9.2841222E+00 -0.0000483 - 6.5618796E+00 0.3531302 -Pm D - 3.1767952E+00 1.0000000 -Pm D - 1.4787694E+00 1.0000000 -Pm D - 5.9578037E-01 1.0000000 -Pm D - 2.2208073E-01 1.0000000 -Pm D - 7.5915004E-02 1.0000000 -Pm F - 1.5781345E+02 0.0031557 - 5.8276131E+01 0.0332493 - 2.7355506E+01 0.1435308 - 1.3394670E+01 0.3363199 - 6.7682756E+00 0.5541246 - 3.3641992E+00 0.7349262 -Pm F - 1.6780795E+00 1.0000000 -Pm F - 8.3825579E-01 1.0000000 -Pm F - 4.0765542E-01 1.0000000 -Pm F - 1.7542717E-01 1.0000000 -Pm G - 1.1272420E+01 0.0681200 - 2.4749400E+00 0.4574400 -Pm G - 4.5187000E-01 1.0000000 -Pm S - 5.1280522E-03 1.0000000 -Pm P - 1.0000000E-02 1.0000000 -END - -basis "Sm_ma-qzvp" SPHERICAL -Sm S - 1.7185623E+05 0.0000317 - 2.5929375E+04 0.0002447 - 6.0124448E+03 0.0011839 - 1.7066814E+03 0.0045810 - 5.5187956E+02 0.0113713 - 1.8730529E+02 0.0165139 -Sm S - 4.1322643E+01 1.0000000 -Sm S - 2.7203169E+01 1.0000000 -Sm S - 1.4476915E+01 1.0000000 -Sm S - 3.5984106E+00 1.0000000 -Sm S - 1.8529381E+00 1.0000000 -Sm S - 7.4432558E-01 1.0000000 -Sm S - 3.3461767E-01 1.0000000 -Sm S - 7.6305944E-02 1.0000000 -Sm S - 3.7600575E-02 1.0000000 -Sm S - 1.5383903E-02 1.0000000 -Sm P - 3.7865610E+03 0.0000401 - 1.0419553E+03 0.0001826 - 3.5924564E+02 0.0012149 - 1.3034275E+02 0.0031089 - 3.4579510E+01 0.0231342 - 2.8758372E+01 0.0246856 - 1.3753271E+01 -0.3084434 - 7.4845402E+00 0.2835952 - 3.7945569E+00 0.6478393 -Sm P - 2.9129412E+01 0.0533155 - 1.3169109E+01 -0.2436689 -Sm P - 8.0256579E+00 1.0000000 -Sm P - 1.9197648E+00 1.0000000 -Sm P - 8.9358122E-01 1.0000000 -Sm P - 4.1278930E-01 1.0000000 -Sm P - 1.8302723E-01 1.0000000 -Sm P - 6.7000000E-02 1.0000000 -Sm P - 3.0000000E-02 1.0000000 -Sm D - 5.9590046E+02 0.0001665 - 1.9402046E+02 0.0012801 - 8.2125868E+01 0.0051291 - 3.6941432E+01 0.0180769 - 9.3511641E+00 0.0805821 - 5.9914726E+00 0.3426979 -Sm D - 3.0847646E+00 1.0000000 -Sm D - 1.4757523E+00 1.0000000 -Sm D - 6.1945198E-01 1.0000000 -Sm D - 2.2050238E-01 1.0000000 -Sm D - 7.5903176E-02 1.0000000 -Sm F - 1.5813348E+02 0.0033625 - 5.8144649E+01 0.0343324 - 2.7363077E+01 0.1420438 - 1.3558383E+01 0.3180666 - 6.7214526E+00 0.5343573 - 3.3444430E+00 0.6255074 -Sm F - 1.6835555E+00 1.0000000 -Sm F - 8.3986806E-01 1.0000000 -Sm F - 4.0452337E-01 1.0000000 -Sm F - 1.7520269E-01 1.0000000 -Sm G - 1.1581390E+01 0.0839600 - 2.5856800E+00 0.4986900 -Sm G - 4.6377000E-01 1.0000000 -Sm S - 5.1279675E-03 1.0000000 -Sm P - 1.0000000E-02 1.0000000 -END - -basis "Eu_ma-qzvp" SPHERICAL -Eu S - 1.7170353E+05 0.0000318 - 2.5966106E+04 0.0002457 - 5.9302498E+03 0.0012146 - 1.7195689E+03 0.0043401 - 5.6500399E+02 0.0109605 - 1.9129177E+02 0.0151518 -Eu S - 4.3504036E+01 1.0000000 -Eu S - 2.9057543E+01 1.0000000 -Eu S - 1.5074759E+01 1.0000000 -Eu S - 3.7902973E+00 1.0000000 -Eu S - 1.9535100E+00 1.0000000 -Eu S - 7.7115623E-01 1.0000000 -Eu S - 3.4486410E-01 1.0000000 -Eu S - 7.7328980E-02 1.0000000 -Eu S - 3.7255496E-02 1.0000000 -Eu S - 1.5015258E-02 1.0000000 -Eu P - 3.7857622E+03 0.0000477 - 1.0432239E+03 0.0003331 - 3.5966994E+02 0.0014372 - 1.3023690E+02 0.0054768 - 3.4669966E+01 0.0231508 - 2.8890692E+01 0.0246155 - 1.3798615E+01 -0.3081876 - 7.5409236E+00 0.2868841 - 3.7688038E+00 0.6486775 -Eu P - 2.8234618E+01 0.0517633 - 1.2907975E+01 -0.2359943 - 7.5328604E+00 -0.0302380 -Eu P - 1.8972535E+00 1.0000000 -Eu P - 8.8152066E-01 1.0000000 -Eu P - 4.0987847E-01 1.0000000 -Eu P - 1.8076994E-01 1.0000000 -Eu P - 6.7000000E-02 1.0000000 -Eu P - 3.0000000E-02 1.0000000 -Eu D - 5.9947432E+02 0.0001942 - 2.0226997E+02 0.0014646 - 8.0126285E+01 0.0069580 - 3.5424187E+01 0.0213604 - 9.4853008E+00 0.1164010 - 5.9107203E+00 0.3400056 -Eu D - 3.1499951E+00 1.0000000 -Eu D - 1.5208282E+00 1.0000000 -Eu D - 6.1240288E-01 1.0000000 -Eu D - 2.2658169E-01 1.0000000 -Eu D - 7.6230866E-02 1.0000000 -Eu F - 1.5874702E+02 0.0038075 - 5.8145753E+01 0.0384565 - 2.7246908E+01 0.1561775 - 1.3541561E+01 0.3359948 - 6.7176078E+00 0.5540554 - 3.3193943E+00 0.6250802 -Eu F - 1.6790647E+00 1.0000000 -Eu F - 8.4528081E-01 1.0000000 -Eu F - 4.0624152E-01 1.0000000 -Eu F - 1.7675897E-01 1.0000000 -Eu G - 1.1831450E+01 0.1255800 - 2.6806700E+00 0.6670900 -Eu G - 4.7516000E-01 1.0000000 -Eu S - 5.0050859E-03 1.0000000 -Eu P - 1.0000000E-02 1.0000000 -END - -basis "Gd_ma-qzvp" SPHERICAL -Gd S - 1.7171283E+05 0.0000448 - 2.5910933E+04 0.0003422 - 5.9590333E+03 0.0016885 - 1.7035981E+03 0.0061585 - 5.6154309E+02 0.0144805 - 1.9642318E+02 0.0193509 -Gd S - 4.4755001E+01 1.0000000 -Gd S - 3.0153000E+01 1.0000000 -Gd S - 1.6005583E+01 1.0000000 -Gd S - 3.9024194E+00 1.0000000 -Gd S - 1.9662801E+00 1.0000000 -Gd S - 7.8491334E-01 1.0000000 -Gd S - 3.5063177E-01 1.0000000 -Gd S - 7.7533598E-02 1.0000000 -Gd S - 3.7070769E-02 1.0000000 -Gd S - 1.4978912E-02 1.0000000 -Gd P - 3.7866467E+03 0.0000692 - 1.0392658E+03 0.0004096 - 3.6763139E+02 0.0019731 - 1.2946600E+02 0.0070526 - 3.5570767E+01 0.0340641 - 2.8900601E+01 0.0090916 - 1.3808878E+01 -0.2979481 - 7.5624573E+00 0.3175583 - 3.7494832E+00 0.6503358 -Gd P - 2.7781089E+01 0.0466049 - 1.2485307E+01 -0.2477311 - 7.7172814E+00 0.0004104 -Gd P - 1.8517115E+00 1.0000000 -Gd P - 8.8099920E-01 1.0000000 -Gd P - 4.0652675E-01 1.0000000 -Gd P - 1.7650916E-01 1.0000000 -Gd P - 6.7000000E-02 1.0000000 -Gd P - 3.0000000E-02 1.0000000 -Gd D - 6.2877695E+02 0.0002486 - 2.0462686E+02 0.0018277 - 8.3313078E+01 0.0086601 - 3.5555436E+01 0.0291112 - 1.2005237E+01 0.0791498 - 6.4446292E+00 0.3762154 -Gd D - 3.2608662E+00 1.0000000 -Gd D - 1.5660274E+00 1.0000000 -Gd D - 6.4470122E-01 1.0000000 -Gd D - 2.4004895E-01 1.0000000 -Gd D - 8.1180081E-02 1.0000000 -Gd F - 1.6388244E+02 0.0039944 - 5.9712183E+01 0.0407089 - 2.7508193E+01 0.1731025 - 1.3135306E+01 0.3791166 - 6.2931657E+00 0.5947470 - 2.9274575E+00 0.6750922 -Gd F - 1.3500175E+00 1.0000000 -Gd F - 1.0666331E+00 1.0000000 -Gd F - 5.2205989E-01 1.0000000 -Gd F - 2.0832599E-01 1.0000000 -Gd G - 1.2060950E+01 0.1212500 - 2.7404500E+00 0.6091800 -Gd G - 4.7570000E-01 1.0000000 -Gd S - 4.9929706E-03 1.0000000 -Gd P - 1.0000000E-02 1.0000000 -END - -basis "Tb_ma-qzvp" SPHERICAL -Tb S - 5.8648153E+05 0.0000115 - 8.2154793E+04 0.0000974 - 1.7791431E+04 0.0005370 - 4.8705823E+03 0.0022171 - 1.5466979E+03 0.0072242 - 5.4075588E+02 0.0160683 - 1.9464410E+02 0.0195346 -Tb S - 4.7034542E+01 1.0000000 -Tb S - 2.9928204E+01 1.0000000 -Tb S - 1.6064893E+01 1.0000000 -Tb S - 3.9821074E+00 1.0000000 -Tb S - 2.0435734E+00 1.0000000 -Tb S - 7.6465123E-01 1.0000000 -Tb S - 3.3943959E-01 1.0000000 -Tb S - 7.0076672E-02 1.0000000 -Tb S - 2.7881017E-02 1.0000000 -Tb S - 1.1248635E-02 1.0000000 -Tb P - 3.9940288E+03 0.0000863 - 9.4280308E+02 0.0006349 - 2.9998396E+02 0.0035026 - 1.0894102E+02 0.0076791 - 3.5988395E+01 0.0506439 - 2.3517283E+01 -0.0383637 - 1.3796557E+01 -0.2382001 - 7.0119490E+00 0.3855847 - 3.7850637E+00 0.5610699 -Tb P - 2.3550241E+01 0.0431239 - 1.4227629E+01 -0.1334554 - 6.8489629E+00 -0.0197760 -Tb P - 1.9830251E+00 1.0000000 -Tb P - 9.4093419E-01 1.0000000 -Tb P - 4.4672879E-01 1.0000000 -Tb P - 2.0396176E-01 1.0000000 -Tb P - 6.6189403E-02 1.0000000 -Tb P - 2.9895159E-02 1.0000000 -Tb D - 6.3825387E+02 0.0003077 - 2.0551231E+02 0.0025447 - 7.8755918E+01 0.0130703 - 3.3270245E+01 0.0401396 - 1.2418362E+01 0.0988895 - 6.4012859E+00 0.3828335 -Tb D - 3.2309278E+00 1.0000000 -Tb D - 1.5394508E+00 1.0000000 -Tb D - 6.1586444E-01 1.0000000 -Tb D - 2.2355557E-01 1.0000000 -Tb D - 7.4250696E-02 1.0000000 -Tb F - 1.6609708E+02 0.0041773 - 5.9992886E+01 0.0416458 - 2.7843449E+01 0.1709820 - 1.3056815E+01 0.3855272 - 5.9654170E+00 0.5911859 - 2.7284727E+00 0.5813952 -Tb F - 1.4685579E+00 1.0000000 -Tb F - 1.2275472E+00 1.0000000 -Tb F - 5.5826647E-01 1.0000000 -Tb F - 2.2319457E-01 1.0000000 -Tb G - 1.2266280E+01 0.1405600 - 2.7970700E+00 0.6561800 -Tb G - 4.7763000E-01 1.0000000 -Tb S - 3.7495450E-03 1.0000000 -Tb P - 9.9650532E-03 1.0000000 -END - -basis "Dy_ma-qzvp" SPHERICAL -Dy S - 5.6410159E+05 0.0000128 - 8.1740160E+04 0.0001025 - 1.7796409E+04 0.0005648 - 4.8303513E+03 0.0023685 - 1.5369580E+03 0.0075146 - 5.4660270E+02 0.0156997 - 2.0107062E+02 0.0191115 -Dy S - 4.8588603E+01 1.0000000 -Dy S - 3.0637696E+01 1.0000000 -Dy S - 1.7522082E+01 1.0000000 -Dy S - 4.1220714E+00 1.0000000 -Dy S - 2.0752533E+00 1.0000000 -Dy S - 7.8789852E-01 1.0000000 -Dy S - 3.4971258E-01 1.0000000 -Dy S - 7.0602319E-02 1.0000000 -Dy S - 2.7638680E-02 1.0000000 -Dy S - 1.1240250E-02 1.0000000 -Dy P - 3.8724932E+03 0.0001231 - 1.0488974E+03 0.0008004 - 3.5556120E+02 0.0037755 - 1.2685588E+02 0.0128678 - 3.5099769E+01 0.0804238 - 2.7830527E+01 -0.0515345 - 1.3928523E+01 -0.2519298 - 7.5753729E+00 0.3888453 - 3.7736577E+00 0.6255956 -Dy P - 2.6255488E+01 0.0298001 - 1.3189133E+01 -0.1442439 - 7.6090230E+00 -0.0172111 -Dy P - 1.8405898E+00 1.0000000 -Dy P - 8.8022891E-01 1.0000000 -Dy P - 4.0703736E-01 1.0000000 -Dy P - 1.8070741E-01 1.0000000 -Dy P - 6.7000000E-02 1.0000000 -Dy P - 3.0000000E-02 1.0000000 -Dy D - 6.3121745E+02 0.0004043 - 2.0549028E+02 0.0030526 - 8.1288916E+01 0.0152168 - 3.3814328E+01 0.0494323 - 1.2586718E+01 0.1233579 - 6.3687515E+00 0.4010248 -Dy D - 3.2410124E+00 1.0000000 -Dy D - 1.5734143E+00 1.0000000 -Dy D - 6.4968401E-01 1.0000000 -Dy D - 2.3409852E-01 1.0000000 -Dy D - 7.6151386E-02 1.0000000 -Dy F - 1.6458776E+02 0.0050367 - 5.9978085E+01 0.0507467 - 2.7341537E+01 0.2022470 - 1.2987758E+01 0.3997560 - 6.3011042E+00 0.5647756 - 2.9981283E+00 0.5999959 -Dy F - 1.4306913E+00 1.0000000 -Dy F - 1.0797798E+00 1.0000000 -Dy F - 5.4949726E-01 1.0000000 -Dy F - 2.0907130E-01 1.0000000 -Dy G - 1.2470860E+01 0.1664200 - 2.8569100E+00 0.7199900 -Dy G - 4.7823000E-01 1.0000000 -Dy S - 3.7467501E-03 1.0000000 -Dy P - 1.0000000E-02 1.0000000 -END - -basis "Ho_ma-qzvp" SPHERICAL -Ho S - 1.0491786E+05 0.0000620 - 1.7869859E+04 0.0003865 - 4.7453699E+03 0.0015172 - 1.5615785E+03 0.0045321 - 5.6817880E+02 0.0094390 - 2.0373409E+02 0.0121775 -Ho S - 5.2251301E+01 1.0000000 -Ho S - 3.6372433E+01 1.0000000 -Ho S - 1.7855622E+01 1.0000000 -Ho S - 4.5035635E+00 1.0000000 -Ho S - 2.2774513E+00 1.0000000 -Ho S - 8.6774292E-01 1.0000000 -Ho S - 3.8141285E-01 1.0000000 -Ho S - 7.3809018E-02 1.0000000 -Ho S - 3.1649169E-02 1.0000000 -Ho S - 1.1221790E-02 1.0000000 -Ho P - 4.6454780E+03 0.0001283 - 1.0369479E+03 0.0011846 - 3.2170950E+02 0.0057593 - 1.1553504E+02 0.0169048 - 3.3359559E+01 0.1059102 - 2.6338474E+01 -0.0871625 - 1.4066482E+01 -0.2140055 - 7.4828368E+00 0.3964330 - 3.8189153E+00 0.5973016 -Ho P - 2.3502551E+01 0.0561782 - 1.3507757E+01 -0.2266730 - 7.5827318E+00 -0.0006793 -Ho P - 1.9008948E+00 1.0000000 -Ho P - 9.0696971E-01 1.0000000 -Ho P - 4.2202894E-01 1.0000000 -Ho P - 1.8617268E-01 1.0000000 -Ho P - 6.7000000E-02 1.0000000 -Ho P - 3.0000000E-02 1.0000000 -Ho D - 6.5725995E+02 0.0004737 - 2.0569758E+02 0.0040040 - 7.9184712E+01 0.0199804 - 3.3165675E+01 0.0603624 - 1.3137376E+01 0.1337648 - 6.4258774E+00 0.4094119 -Ho D - 3.1984200E+00 1.0000000 -Ho D - 1.5137588E+00 1.0000000 -Ho D - 6.0206866E-01 1.0000000 -Ho D - 2.1786474E-01 1.0000000 -Ho D - 7.2402554E-02 1.0000000 -Ho F - 1.7923348E+02 0.0046759 - 6.4496263E+01 0.0474821 - 2.9559712E+01 0.1937824 - 1.4176264E+01 0.3843593 - 6.9432245E+00 0.5454466 - 3.3620346E+00 0.5721175 -Ho F - 1.6679511E+00 1.0000000 -Ho F - 9.3687207E-01 1.0000000 -Ho F - 5.2374029E-01 1.0000000 -Ho F - 2.2152242E-01 1.0000000 -Ho G - 1.3123980E+01 0.1869100 - 3.0334900E+00 0.7813900 -Ho G - 4.9854000E-01 1.0000000 -Ho S - 3.7405966E-03 1.0000000 -Ho P - 1.0000000E-02 1.0000000 -END - -basis "Er_ma-qzvp" SPHERICAL -Er S - 1.0531148E+05 0.0000508 - 1.7892162E+04 0.0003239 - 4.7461385E+03 0.0012258 - 1.5601148E+03 0.0038098 - 5.6748520E+02 0.0072126 - 2.0466274E+02 0.0099139 -Er S - 5.3398004E+01 1.0000000 -Er S - 3.7837935E+01 1.0000000 -Er S - 1.9016100E+01 1.0000000 -Er S - 4.6055126E+00 1.0000000 -Er S - 2.2821389E+00 1.0000000 -Er S - 8.8137282E-01 1.0000000 -Er S - 3.8360370E-01 1.0000000 -Er S - 7.5421243E-02 1.0000000 -Er S - 3.1687361E-02 1.0000000 -Er S - 1.1214852E-02 1.0000000 -Er P - 4.2161936E+03 0.0001664 - 1.0134275E+03 0.0013692 - 3.1932805E+02 0.0066467 - 1.1527699E+02 0.0186033 - 3.3036519E+01 0.1272244 - 2.5662131E+01 -0.1302484 - 1.4270399E+01 -0.1747568 - 7.3934196E+00 0.4320580 - 3.8100378E+00 0.5714491 -Er P - 2.3304447E+01 0.0610490 - 1.4267839E+01 -0.2241153 - 7.3382102E+00 0.0060201 -Er P - 1.9166139E+00 1.0000000 -Er P - 9.1782028E-01 1.0000000 -Er P - 4.3670592E-01 1.0000000 -Er P - 2.0103350E-01 1.0000000 -Er P - 6.7000000E-02 1.0000000 -Er P - 3.0000000E-02 1.0000000 -Er D - 6.7376012E+02 0.0006217 - 2.0271786E+02 0.0056347 - 7.7600558E+01 0.0273115 - 3.2777922E+01 0.0789639 - 1.3708395E+01 0.1520578 - 6.4239980E+00 0.4101218 -Er D - 3.1483219E+00 1.0000000 -Er D - 1.4658129E+00 1.0000000 -Er D - 5.7293726E-01 1.0000000 -Er D - 2.0506146E-01 1.0000000 -Er D - 6.7921211E-02 1.0000000 -Er F - 1.8114969E+02 0.0046962 - 6.5854546E+01 0.0458981 - 2.9988061E+01 0.1993313 - 1.4484298E+01 0.4099909 - 7.0491521E+00 0.5682852 - 3.4582103E+00 0.5748792 -Er F - 1.7109183E+00 1.0000000 -Er F - 9.1863194E-01 1.0000000 -Er F - 5.1356683E-01 1.0000000 -Er F - 2.2574603E-01 1.0000000 -Er G - 1.3283810E+01 0.2025100 - 3.1091200E+00 0.7843500 -Er G - 5.0184000E-01 1.0000000 -Er S - 3.7382838E-03 1.0000000 -Er P - 1.0000000E-02 1.0000000 -END - -basis "Tm_ma-qzvp" SPHERICAL -Tm S - 1.1392744E+05 0.0000423 - 1.8577537E+04 0.0002777 - 4.8209364E+03 0.0011457 - 1.5259232E+03 0.0034722 - 5.7320294E+02 0.0059174 - 2.0417710E+02 0.0093595 -Tm S - 5.3874710E+01 1.0000000 -Tm S - 4.2934366E+01 1.0000000 -Tm S - 1.9236295E+01 1.0000000 -Tm S - 4.9095892E+00 1.0000000 -Tm S - 2.4860146E+00 1.0000000 -Tm S - 9.3420679E-01 1.0000000 -Tm S - 4.0788003E-01 1.0000000 -Tm S - 7.6690271E-02 1.0000000 -Tm S - 3.2501093E-02 1.0000000 -Tm S - 1.1213691E-02 1.0000000 -Tm P - 4.1416543E+03 0.0002337 - 9.7809945E+02 0.0019445 - 3.1258280E+02 0.0088988 - 1.1440915E+02 0.0242670 - 3.4794039E+01 0.1150306 - 2.6071742E+01 -0.1068954 - 1.4413055E+01 -0.1631749 - 7.4663515E+00 0.4405552 - 3.8267544E+00 0.5622081 -Tm P - 2.1368410E+01 0.0701425 - 1.4252479E+01 -0.2268666 - 7.0784576E+00 0.0344356 -Tm P - 1.9423230E+00 1.0000000 -Tm P - 9.1131305E-01 1.0000000 -Tm P - 4.4390320E-01 1.0000000 -Tm P - 2.0815931E-01 1.0000000 -Tm P - 6.7000000E-02 1.0000000 -Tm P - 3.0000000E-02 1.0000000 -Tm D - 6.5059721E+02 0.0007714 - 1.9829220E+02 0.0066886 - 7.6805867E+01 0.0310498 - 3.2760311E+01 0.0862152 - 1.3765162E+01 0.1642786 - 6.4442616E+00 0.4168788 -Tm D - 3.1381999E+00 1.0000000 -Tm D - 1.4480366E+00 1.0000000 -Tm D - 5.5667726E-01 1.0000000 -Tm D - 1.9497537E-01 1.0000000 -Tm D - 6.3248756E-02 1.0000000 -Tm F - 2.3091395E+02 0.0030321 - 8.3942717E+01 0.0317987 - 3.8138838E+01 0.1544736 - 1.9139885E+01 0.3467321 - 9.5469108E+00 0.5429807 - 4.6864052E+00 0.6301174 -Tm F - 2.2724382E+00 1.0000000 -Tm F - 1.0563341E+00 1.0000000 -Tm F - 4.7103907E-01 1.0000000 -Tm F - 2.0443307E-01 1.0000000 -Tm G - 1.3578740E+01 0.2282100 - 3.1908200E+00 0.8119400 -Tm G - 5.0661000E-01 1.0000000 -Tm S - 3.7378970E-03 1.0000000 -Tm P - 1.0000000E-02 1.0000000 -END - -basis "Yb_ma-qzvp" SPHERICAL -Yb S - 1.7241435E+05 0.0000226 - 3.4210526E+04 0.0001156 - 9.1107827E+03 0.0005465 - 2.4558289E+03 0.0024727 - 6.7435141E+02 0.0071512 - 1.5133047E+02 0.0171356 -Yb S - 6.3554646E+01 1.0000000 -Yb S - 4.5199135E+01 1.0000000 -Yb S - 1.9546863E+01 1.0000000 -Yb S - 5.1258182E+00 1.0000000 -Yb S - 2.5993029E+00 1.0000000 -Yb S - 9.6619696E-01 1.0000000 -Yb S - 4.2215609E-01 1.0000000 -Yb S - 8.9000996E-02 1.0000000 -Yb S - 4.8557313E-02 1.0000000 -Yb S - 2.2443384E-02 1.0000000 -Yb P - 4.7131834E+03 0.0002277 - 1.0920868E+03 0.0019159 - 3.4976621E+02 0.0089430 - 1.2902676E+02 0.0248381 - 4.3220987E+01 0.0672901 - 2.7836719E+01 -0.0225226 - 1.5188685E+01 -0.2160522 - 8.5547664E+00 0.3923727 - 4.2977921E+00 0.5930203 -Yb P - 1.3588862E+01 -0.3767991 - 5.6814166E+00 0.1266913 -Yb P - 2.9965608E+01 1.0000000 -Yb P - 2.1229067E+00 1.0000000 -Yb P - 1.0429078E+00 1.0000000 -Yb P - 5.0362846E-01 1.0000000 -Yb P - 2.3364226E-01 1.0000000 -Yb P - 6.7000000E-02 1.0000000 -Yb P - 3.0000000E-02 1.0000000 -Yb D - 6.8345269E+02 0.0008842 - 2.1006618E+02 0.0075333 - 8.2670179E+01 0.0342877 - 3.6089010E+01 0.0935115 - 1.6176547E+01 0.1598369 - 7.1671012E+00 0.3745137 -Yb D - 3.4916765E+00 1.0000000 -Yb D - 1.6184228E+00 1.0000000 -Yb D - 6.2507534E-01 1.0000000 -Yb D - 2.2008598E-01 1.0000000 -Yb D - 7.1286178E-02 1.0000000 -Yb F - 2.5376568E+02 0.0025236 - 8.8431757E+01 0.0284389 - 3.8865809E+01 0.1522939 - 1.8951789E+01 0.3702355 - 9.1759919E+00 0.5671302 - 4.3805624E+00 0.6249931 -Yb F - 2.0564067E+00 1.0000000 -Yb F - 9.4057280E-01 1.0000000 -Yb F - 4.3056116E-01 1.0000000 -Yb F - 1.9801225E-01 1.0000000 -Yb G - 1.3839970E+01 0.2382900 - 3.2969700E+00 0.7742800 -Yb G - 5.1326000E-01 1.0000000 -Yb S - 7.4811280E-03 1.0000000 -Yb P - 1.0000000E-02 1.0000000 -END - -basis "Lu_ma-qzvp" SPHERICAL -Lu S - 1.6036894E+05 0.0000105 - 3.4721753E+04 0.0000521 - 8.9231692E+03 0.0002491 - 2.5818911E+03 0.0009736 - 7.5105974E+02 0.0028478 - 1.3889039E+02 0.0173150 -Lu S - 6.6919072E+01 1.0000000 -Lu S - 4.9273229E+01 1.0000000 -Lu S - 2.0944684E+01 1.0000000 -Lu S - 5.4252171E+00 1.0000000 -Lu S - 2.7335953E+00 1.0000000 -Lu S - 1.0423270E+00 1.0000000 -Lu S - 4.5167002E-01 1.0000000 -Lu S - 8.9269682E-02 1.0000000 -Lu S - 4.5591197E-02 1.0000000 -Lu S - 2.1703711E-02 1.0000000 -Lu P - 4.6674499E+03 0.0002263 - 1.1261864E+03 0.0018153 - 3.6189240E+02 0.0085200 - 1.3259401E+02 0.0236654 - 4.2076677E+01 0.0820055 - 2.9479430E+01 -0.0551151 - 1.4572393E+01 -0.2522645 - 9.0680961E+00 0.4413880 - 4.3681550E+00 0.6066137 -Lu P - 2.8632141E+01 0.0343747 - 1.3886892E+01 -0.2469338 - 7.2795184E+00 0.0804519 -Lu P - 2.1159396E+00 1.0000000 -Lu P - 9.4052736E-01 1.0000000 -Lu P - 4.0792518E-01 1.0000000 -Lu P - 1.5076356E-01 1.0000000 -Lu P - 6.7000000E-02 1.0000000 -Lu P - 3.0000000E-02 1.0000000 -Lu D - 6.7833134E+02 0.0011086 - 2.0766649E+02 0.0093826 - 8.2542721E+01 0.0408251 - 3.6526202E+01 0.1069633 - 1.6551661E+01 0.1772991 - 7.2701969E+00 0.3697668 -Lu D - 3.5196575E+00 1.0000000 -Lu D - 1.6184907E+00 1.0000000 -Lu D - 6.0930972E-01 1.0000000 -Lu D - 2.1253067E-01 1.0000000 -Lu D - 6.8195765E-02 1.0000000 -Lu F - 2.5692413E+02 0.0015427 - 8.8617138E+01 0.0175289 - 3.9197609E+01 0.0892931 - 1.8955307E+01 0.2041871 - 9.1538835E+00 0.3015790 - 4.3875232E+00 0.3279499 -Lu F - 2.0539218E+00 1.0000000 -Lu F - 9.3486428E-01 1.0000000 -Lu F - 4.2307850E-01 1.0000000 -Lu F - 1.9972423E-01 1.0000000 -Lu G - 1.6904080E+01 0.1980300 - 4.1852600E+00 0.7674100 -Lu G - 7.0086000E-01 1.0000000 -Lu S - 7.2345703E-03 1.0000000 -Lu P - 1.0000000E-02 1.0000000 -END - -basis "Hf_ma-qzvp" SPHERICAL -Hf S - 2.4000000E+01 0.1936945 - 1.6000000E+01 -3.5064631 - 1.4400000E+01 4.3082581 - 1.0304505E+01 -0.9104581 -Hf S - 3.8372798E+00 1.0000000 -Hf S - 9.4649028E-01 1.0000000 -Hf S - 4.4397931E-01 1.0000000 -Hf S - 1.3656009E-01 1.0000000 -Hf S - 6.6549733E-02 1.0000000 -Hf S - 2.8719110E-02 1.0000000 -Hf P - 1.7000000E+01 -0.0303165 - 1.1738072E+01 0.1013928 - 4.9203967E+00 -0.2822792 - 1.1251726E+00 0.5203201 -Hf P - 5.4220114E-01 1.0000000 -Hf P - 2.5659448E-01 1.0000000 -Hf P - 1.0000000E-01 1.0000000 -Hf P - 4.1700000E-02 1.0000000 -Hf D - 6.9644775E+00 0.0906070 - 5.7275228E+00 -0.1645990 - 1.1503305E+00 0.5137572 -Hf D - 4.7559483E-01 1.0000000 -Hf D - 1.8774415E-01 1.0000000 -Hf D - 6.8439488E-02 1.0000000 -Hf F - 8.0387000E-01 1.0000000 -Hf F - 3.1547000E-01 1.0000000 -Hf F - 1.2380000E-01 1.0000000 -Hf G - 2.9036000E-01 1.0000000 -Hf S - 9.5730367E-03 1.0000000 -Hf P - 1.3900000E-02 1.0000000 -END - -basis "Ta_ma-qzvp" SPHERICAL -Ta S - 2.4473651E+01 0.2053752 - 1.8721373E+01 -0.7447745 - 1.1500000E+01 3.4067771 - 1.0350000E+01 -2.8222400 -Ta S - 3.8125415E+00 1.0000000 -Ta S - 1.0507431E+00 1.0000000 -Ta S - 4.9732276E-01 1.0000000 -Ta S - 1.5602651E-01 1.0000000 -Ta S - 7.5056442E-02 1.0000000 -Ta S - 3.1632669E-02 1.0000000 -Ta P - 1.7000000E+01 -0.0325773 - 1.2008187E+01 0.1033629 - 5.0278761E+00 -0.2852652 - 1.1937124E+00 0.5179014 -Ta P - 5.7889707E-01 1.0000000 -Ta P - 2.7225199E-01 1.0000000 -Ta P - 1.0000000E-01 1.0000000 -Ta P - 4.1700000E-02 1.0000000 -Ta D - 7.1419763E+00 0.0886068 - 5.7696869E+00 -0.1715696 - 1.2199484E+00 0.5354769 -Ta D - 5.2366034E-01 1.0000000 -Ta D - 2.1384809E-01 1.0000000 -Ta D - 8.0254257E-02 1.0000000 -Ta F - 9.5070000E-01 1.0000000 -Ta F - 3.7386000E-01 1.0000000 -Ta F - 1.4702000E-01 1.0000000 -Ta G - 4.0165000E-01 1.0000000 -Ta S - 1.0544223E-02 1.0000000 -Ta P - 1.3900000E-02 1.0000000 -END - -basis "W_ma-qzvp" SPHERICAL -W S - 2.2106488E+01 0.6632050 - 1.8958063E+01 -1.5576189 - 1.3128699E+01 2.1416485 - 1.0149417E+01 -1.1823365 -W S - 4.0160322E+00 1.0000000 -W S - 1.1234496E+00 1.0000000 -W S - 5.3500663E-01 1.0000000 -W S - 1.7127450E-01 1.0000000 -W S - 8.0452898E-02 1.0000000 -W S - 3.3669872E-02 1.0000000 -W P - 1.7000000E+01 -0.0378178 - 1.2431973E+01 0.1090567 - 5.1586218E+00 -0.2939996 - 1.2801455E+00 0.5156073 -W P - 6.2856791E-01 1.0000000 -W P - 2.9380424E-01 1.0000000 -W P - 1.0000000E-01 1.0000000 -W P - 4.1700000E-02 1.0000000 -W D - 7.4064737E+00 0.0869940 - 5.9026269E+00 -0.1766754 - 1.2984757E+00 0.5514570 -W D - 5.7153509E-01 1.0000000 -W D - 2.3845527E-01 1.0000000 -W D - 9.1144267E-02 1.0000000 -W F - 1.0962400E+00 1.0000000 -W F - 4.3199000E-01 1.0000000 -W F - 1.7023000E-01 1.0000000 -W G - 5.1293000E-01 1.0000000 -W S - 1.1223291E-02 1.0000000 -W P - 1.3900000E-02 1.0000000 -END - -basis "Re_ma-qzvp" SPHERICAL -Re S - 2.4000000E+01 0.2696805 - 1.8204263E+01 -1.3559379 - 1.4048192E+01 1.9003710 - 9.5166787E+00 -0.7562696 -Re S - 4.1714668E+00 1.0000000 -Re S - 1.1944214E+00 1.0000000 -Re S - 5.6755448E-01 1.0000000 -Re S - 1.7533855E-01 1.0000000 -Re S - 8.2014250E-02 1.0000000 -Re S - 3.4607893E-02 1.0000000 -Re P - 1.8000000E+01 -0.0268910 - 1.2318606E+01 0.0997115 - 5.3719235E+00 -0.2928940 - 1.3506647E+00 0.5146630 -Re P - 6.6212817E-01 1.0000000 -Re P - 3.1071385E-01 1.0000000 -Re P - 1.0800000E-01 1.0000000 -Re P - 4.5000000E-02 1.0000000 -Re D - 7.7352878E+00 0.0839018 - 6.0949444E+00 -0.1772226 - 1.3871105E+00 0.5523826 -Re D - 6.2324028E-01 1.0000000 -Re D - 2.6517329E-01 1.0000000 -Re D - 1.0321097E-01 1.0000000 -Re F - 1.2406000E+00 1.0000000 -Re F - 4.8989000E-01 1.0000000 -Re F - 1.9345000E-01 1.0000000 -Re G - 6.2422000E-01 1.0000000 -Re S - 1.1535964E-02 1.0000000 -Re P - 1.5000000E-02 1.0000000 -END - -basis "Os_ma-qzvp" SPHERICAL -Os S - 2.4000000E+01 0.2455913 - 1.8204263E+01 -1.3020205 - 1.4048192E+01 1.9114896 - 9.5166787E+00 -0.8309885 -Os S - 4.2529406E+00 1.0000000 -Os S - 1.2999584E+00 1.0000000 -Os S - 6.1756850E-01 1.0000000 -Os S - 1.8785305E-01 1.0000000 -Os S - 8.7865524E-02 1.0000000 -Os S - 3.7004243E-02 1.0000000 -Os P - 1.5500000E+01 0.1601646 - 1.4000000E+01 -0.2320152 - 5.5458290E+00 0.2977259 - 1.4139502E+00 -0.5425324 -Os P - 6.8136687E-01 1.0000000 -Os P - 3.0911453E-01 1.0000000 -Os P - 9.0000000E-02 1.0000000 -Os P - 3.3000000E-02 1.0000000 -Os D - 8.5557227E+00 0.0550813 - 6.1927251E+00 -0.1504178 - 1.4916734E+00 0.5508725 -Os D - 6.7423242E-01 1.0000000 -Os D - 2.8635737E-01 1.0000000 -Os D - 1.1074293E-01 1.0000000 -Os F - 1.3802600E+00 1.0000000 -Os F - 5.5065000E-01 1.0000000 -Os F - 2.1968000E-01 1.0000000 -Os G - 7.5489000E-01 1.0000000 -Os S - 1.2334748E-02 1.0000000 -Os P - 1.1000000E-02 1.0000000 -END - -basis "Ir_ma-qzvp" SPHERICAL -Ir S - 2.3465507E+01 0.7108568 - 2.0657091E+01 -1.5723548 - 1.5725108E+01 1.2938086 - 7.9297464E+00 -0.4298047 -Ir S - 4.5196120E+00 1.0000000 -Ir S - 1.3392891E+00 1.0000000 -Ir S - 6.3692277E-01 1.0000000 -Ir S - 1.9126771E-01 1.0000000 -Ir S - 8.7881999E-02 1.0000000 -Ir S - 3.7643106E-02 1.0000000 -Ir P - 1.5902664E+01 -0.1629072 - 1.4415831E+01 0.2348321 - 5.7597609E+00 -0.3030534 - 1.5008913E+00 0.5551298 -Ir P - 7.2348036E-01 1.0000000 -Ir P - 3.2785980E-01 1.0000000 -Ir P - 9.1000000E-02 1.0000000 -Ir P - 3.5000000E-02 1.0000000 -Ir D - 8.9686782E+00 0.0297547 - 6.4456319E+00 -0.0822461 - 1.5835820E+00 0.2921239 -Ir D - 7.1871918E-01 1.0000000 -Ir D - 3.0539233E-01 1.0000000 -Ir D - 1.1791405E-01 1.0000000 -Ir F - 1.5134800E+00 1.0000000 -Ir F - 6.1008000E-01 1.0000000 -Ir F - 2.4592000E-01 1.0000000 -Ir G - 8.8556000E-01 1.0000000 -Ir S - 1.2547702E-02 1.0000000 -Ir P - 1.1666667E-02 1.0000000 -END - -basis "Pt_ma-qzvp" SPHERICAL -Pt S - 2.3465507E+01 0.5515093 - 2.0657091E+01 -1.2690274 - 1.5725108E+01 1.1215145 - 7.9297464E+00 -0.4225018 -Pt S - 4.6667116E+00 1.0000000 -Pt S - 1.4202523E+00 1.0000000 -Pt S - 6.6786672E-01 1.0000000 -Pt S - 1.9745060E-01 1.0000000 -Pt S - 9.2573920E-02 1.0000000 -Pt S - 3.8895937E-02 1.0000000 -Pt P - 1.5500000E+01 -0.1567272 - 1.4000000E+01 0.2385341 - 6.1161212E+00 -0.3104138 - 1.5715586E+00 0.5647353 -Pt P - 7.5132511E-01 1.0000000 -Pt P - 3.3306467E-01 1.0000000 -Pt P - 9.1000000E-02 1.0000000 -Pt P - 3.5000000E-02 1.0000000 -Pt D - 8.3207938E+00 0.0629455 - 7.4207227E+00 -0.0902712 - 1.6570411E+00 0.1681234 -Pt D - 7.3943570E-01 1.0000000 -Pt D - 3.0508290E-01 1.0000000 -Pt D - 1.1350436E-01 1.0000000 -Pt F - 1.6402500E+00 1.0000000 -Pt F - 6.6813000E-01 1.0000000 -Pt F - 2.7215000E-01 1.0000000 -Pt G - 1.0162300E+00 1.0000000 -Pt S - 1.2965312E-02 1.0000000 -Pt P - 1.1666667E-02 1.0000000 -END - -basis "Au_ma-qzvp" SPHERICAL -Au S - 2.4200000E+01 1.4645004 - 2.2000000E+01 -3.9770190 - 2.0000000E+01 2.7298034 -Au S - 5.4043553E+00 1.0000000 -Au S - 1.4532547E+00 1.0000000 -Au S - 6.8294298E-01 1.0000000 -Au S - 1.9002755E-01 1.0000000 -Au S - 8.8155982E-02 1.0000000 -Au S - 3.7739555E-02 1.0000000 -Au P - 1.5500000E+01 0.1500171 - 1.4000000E+01 -0.2360981 - 6.4227368E+00 0.3145890 - 1.6595602E+00 -0.5727967 -Au P - 7.9402914E-01 1.0000000 -Au P - 3.5125155E-01 1.0000000 -Au P - 8.1000000E-02 1.0000000 -Au P - 2.5000000E-02 1.0000000 -Au D - 8.6000000E+00 0.1536165 - 7.8531899E+00 -0.2044353 - 1.7650857E+00 0.3078181 -Au D - 7.9482263E-01 1.0000000 -Au D - 3.3085396E-01 1.0000000 -Au D - 1.2398536E-01 1.0000000 -Au F - 1.7607400E+00 1.0000000 -Au F - 7.2482000E-01 1.0000000 -Au F - 2.9838000E-01 1.0000000 -Au G - 1.1469000E+00 1.0000000 -Au S - 1.2579852E-02 1.0000000 -Au P - 8.3333333E-03 1.0000000 -END - -basis "Hg_ma-qzvp" SPHERICAL -Hg S - 4.8013787E+01 0.0056241 - 2.1239875E+01 -0.1705408 - 1.5876101E+01 0.3594039 -Hg S - 5.4865939E+00 1.0000000 -Hg S - 1.5521767E+00 1.0000000 -Hg S - 7.4742541E-01 1.0000000 -Hg S - 2.0268838E-01 1.0000000 -Hg S - 9.3376229E-02 1.0000000 -Hg S - 4.1248706E-02 1.0000000 -Hg P - 1.7500000E+01 -0.0864572 - 1.5252595E+01 0.1532732 - 6.4404715E+00 -0.3027496 - 1.8180160E+00 0.5436129 -Hg P - 9.0067982E-01 1.0000000 -Hg P - 4.1304540E-01 1.0000000 -Hg P - 1.1845703E-01 1.0000000 -Hg P - 3.6087619E-02 1.0000000 -Hg D - 1.1888649E+01 0.0133112 - 6.7773661E+00 -0.0733462 - 2.0934941E+00 0.2415599 - 1.0817087E+00 0.3886597 -Hg D - 5.3329136E-01 1.0000000 -Hg D - 2.4984102E-01 1.0000000 -Hg D - 1.0879770E-01 1.0000000 -Hg F - 1.8893800E+00 1.0000000 -Hg F - 7.9569000E-01 1.0000000 -Hg F - 3.3510000E-01 1.0000000 -Hg G - 1.2895000E+00 1.0000000 -Hg S - 1.3749569E-02 1.0000000 -Hg P - 1.2029206E-02 1.0000000 -END - -basis "Tl_ma-qzvp" SPHERICAL -Tl S - 9.6755500E+03 0.0000080 - 1.4714800E+03 0.0000570 - 3.2364800E+02 0.0002270 - 3.3807900E+01 0.0216660 - 2.1131600E+01 -0.1958970 - 1.3209100E+01 0.6736200 - 8.2561100E+00 -0.5716760 - 5.1001400E+00 -0.6123440 - 1.8194300E+00 0.7595440 -Tl S - 1.3432924E+01 0.1605025 - 1.1126957E+01 -0.2582711 - 2.0351129E+00 0.5257009 -Tl S - 9.6804610E-01 1.0000000 -Tl S - 4.7288027E-01 1.0000000 -Tl S - 2.1703242E-01 1.0000000 -Tl S - 9.9551664E-02 1.0000000 -Tl S - 4.4674475E-02 1.0000000 -Tl P - 4.2524000E+01 0.0016050 - 2.1395700E+01 -0.0231590 - 1.3373700E+01 0.1117380 - 6.6133700E+00 -0.3464720 - 2.0421700E+00 0.4750730 - 1.1144900E+00 0.4863350 - 5.9800600E-01 0.2051390 -Tl P - 9.0557032E+00 -0.0573767 - 3.9424774E+00 0.2730580 - 1.2382159E+00 0.7225508 -Tl P - 2.9943261E-01 1.0000000 -Tl P - 1.4250182E-01 1.0000000 -Tl P - 6.1655073E-02 1.0000000 -Tl P - 2.6054871E-02 1.0000000 -Tl D - 6.3792149E+01 0.0001954 - 1.0854100E+01 0.0177758 - 6.3885281E+00 -0.0892137 - 2.4120875E+00 0.1842441 - 1.4246171E+00 0.3065972 - 8.3496549E-01 0.3101896 - 4.8634320E-01 0.2321565 -Tl D - 2.7592112E-01 1.0000000 -Tl D - 1.4737244E-01 1.0000000 -Tl D - 6.7700000E-02 1.0000000 -Tl F - 4.2630000E-01 1.0000000 -Tl F - 1.6900000E-01 1.0000000 -Tl F - 1.0848100E+00 1.0000000 -Tl F - 2.3083705E+00 1.0000000 -Tl G - 3.6930000E-01 1.0000000 -Tl S - 1.4891492E-02 1.0000000 -Tl P - 8.6849568E-03 1.0000000 -END - -basis "Pb_ma-qzvp" SPHERICAL -Pb S - 9.3683300E+03 0.0000140 - 1.3669300E+03 0.0001030 - 2.9968200E+02 0.0003790 - 3.4859700E+01 0.0232740 - 2.1788900E+01 -0.2034360 - 1.3620000E+01 0.6992140 - 8.5129500E+00 -0.6068410 - 5.3033200E+00 -0.6113920 - 1.9281600E+00 0.7652270 -Pb S - 1.3559944E+01 0.1595516 - 1.1039620E+01 -0.2675062 - 2.1371723E+00 0.5250055 -Pb S - 1.0373400E+00 1.0000000 -Pb S - 5.1111686E-01 1.0000000 -Pb S - 2.4673988E-01 1.0000000 -Pb S - 1.1577977E-01 1.0000000 -Pb S - 5.2874168E-02 1.0000000 -Pb P - 5.9090100E+01 0.0007160 - 2.0919700E+01 -0.0210820 - 1.3077700E+01 0.1270610 - 6.8991000E+00 -0.3722840 - 2.1962700E+00 0.4356630 - 1.3048600E+00 0.4357350 - 7.7957200E-01 0.2609470 -Pb P - 9.1373183E+00 -0.0553190 - 3.9570574E+00 0.2727571 - 1.2246639E+00 0.7228034 -Pb P - 4.2601564E-01 1.0000000 -Pb P - 2.0378586E-01 1.0000000 -Pb P - 8.8168648E-02 1.0000000 -Pb P - 3.7094701E-02 1.0000000 -Pb D - 6.6348249E+01 0.0002851 - 1.3455900E+01 0.0093353 - 6.5510273E+00 -0.0753548 - 2.6574137E+00 0.1667458 - 1.6001278E+00 0.3120876 - 9.3304455E-01 0.3290040 - 5.4391366E-01 0.2265504 -Pb D - 3.2059545E-01 1.0000000 -Pb D - 1.7922304E-01 1.0000000 -Pb D - 8.3200000E-02 1.0000000 -Pb F - 4.4130000E-01 1.0000000 -Pb F - 1.7820000E-01 1.0000000 -Pb F - 1.1606000E+00 1.0000000 -Pb F - 2.5184939E+00 1.0000000 -Pb G - 3.8810000E-01 1.0000000 -Pb S - 1.7624723E-02 1.0000000 -Pb P - 1.2364900E-02 1.0000000 -END - -basis "Bi_ma-qzvp" SPHERICAL -Bi S - 8.1310900E+03 0.0000290 - 1.2257700E+03 0.0002000 - 2.7467200E+02 0.0006840 - 3.7616400E+01 0.0202180 - 2.3480400E+01 -0.1593260 - 1.4106500E+01 0.6117260 - 8.8130500E+00 -0.5446530 - 5.5077800E+00 -0.6368840 - 2.0397700E+00 0.7716980 -Bi S - 1.3614284E+01 0.1580079 - 1.1010882E+01 -0.2716496 - 2.2630090E+00 0.5246933 -Bi S - 1.0975227E+00 1.0000000 -Bi S - 5.2344450E-01 1.0000000 -Bi S - 2.6734409E-01 1.0000000 -Bi S - 1.2836609E-01 1.0000000 -Bi S - 6.0097736E-02 1.0000000 -Bi P - 9.9591400E+01 0.0003460 - 1.9896400E+01 -0.0199760 - 1.2437600E+01 0.1754460 - 7.7740000E+00 -0.3795560 - 4.8399500E+00 -0.0552620 - 2.2547800E+00 0.5288840 - 1.1804900E+00 0.5213240 -Bi P - 9.6213215E+00 -0.0529204 - 4.1321351E+00 0.2670518 - 1.2785828E+00 0.7282469 -Bi P - 5.9423596E-01 1.0000000 -Bi P - 2.5794169E-01 1.0000000 -Bi P - 1.1273595E-01 1.0000000 -Bi P - 4.7791975E-02 1.0000000 -Bi D - 6.9632799E+01 0.0003506 - 1.4888615E+01 0.0081592 - 6.5949629E+00 -0.0839053 - 4.1796108E+00 0.0280342 - 2.5697950E+00 0.2020231 - 1.5601365E+00 0.3362125 - 8.9210529E-01 0.3462902 -Bi D - 4.8093728E-01 1.0000000 -Bi D - 2.4233622E-01 1.0000000 -Bi D - 1.0440000E-01 1.0000000 -Bi F - 4.8030000E-01 1.0000000 -Bi F - 2.0060000E-01 1.0000000 -Bi F - 1.2625600E+00 1.0000000 -Bi F - 2.7210175E+00 1.0000000 -Bi G - 4.2030000E-01 1.0000000 -Bi S - 2.0032579E-02 1.0000000 -Bi P - 1.5930658E-02 1.0000000 -END - -basis "Po_ma-qzvp" SPHERICAL -Po S - 8.9132900E+03 0.0000470 - 1.3389800E+03 0.0003310 - 2.9953800E+02 0.0011610 - 5.1148900E+01 0.0078990 - 2.3015600E+01 -0.1493470 - 1.4376500E+01 0.6382420 - 8.9827900E+00 -0.6170830 - 5.6129200E+00 -0.6051970 - 2.1648400E+00 0.7760860 -Po S - 1.4787767E+01 0.1592903 - 1.1958781E+01 -0.2731017 - 2.4798455E+00 0.5242370 -Po S - 1.1753800E+00 1.0000000 -Po S - 5.5481478E-01 1.0000000 -Po S - 2.8581735E-01 1.0000000 -Po S - 1.3849439E-01 1.0000000 -Po S - 6.4954524E-02 1.0000000 -Po P - 1.1355700E+02 0.0003870 - 2.0363900E+01 -0.0182550 - 1.2727400E+01 0.1747760 - 7.9498400E+00 -0.3987030 - 4.9647700E+00 -0.0318120 - 2.3013000E+00 0.5660470 - 1.1954500E+00 0.5102220 -Po P - 8.4681300E+00 -0.2385376 - 7.7962017E+00 0.2857912 - 6.6871758E-01 0.4605066 -Po P - 5.9152424E-01 1.0000000 -Po P - 2.4444844E-01 1.0000000 -Po P - 1.1018922E-01 1.0000000 -Po P - 4.8149776E-02 1.0000000 -Po D - 7.3649818E+01 0.0004331 - 1.6743442E+01 0.0069437 - 5.8163049E+00 -0.8379924 - 5.6493757E+00 0.7937218 - 2.4547686E+00 0.2905555 - 1.3909016E+00 0.3817792 - 7.8934506E-01 0.2934295 -Po D - 4.4107649E-01 1.0000000 -Po D - 2.3631249E-01 1.0000000 -Po D - 1.0930000E-01 1.0000000 -Po F - 4.8940000E-01 1.0000000 -Po F - 2.0020000E-01 1.0000000 -Po F - 1.3122000E+00 1.0000000 -Po F - 2.8220659E+00 1.0000000 -Po G - 4.0740000E-01 1.0000000 -Po S - 2.1651508E-02 1.0000000 -Po P - 1.6049925E-02 1.0000000 -END - -basis "At_ma-qzvp" SPHERICAL -At S - 9.0902800E+03 0.0000350 - 1.3730700E+03 0.0002420 - 3.0795000E+02 0.0008150 - 4.8017600E+01 0.0084650 - 2.3909900E+01 -0.1473330 - 1.4933400E+01 0.6324150 - 9.3317100E+00 -0.6164060 - 5.8320600E+00 -0.6192580 - 2.2878700E+00 0.7851240 -At S - 1.4805781E+01 0.1577147 - 1.1855784E+01 -0.2800749 - 2.5818782E+00 0.5235943 -At S - 1.2537238E+00 1.0000000 -At S - 6.1460692E-01 1.0000000 -At S - 3.1486717E-01 1.0000000 -At S - 1.5441669E-01 1.0000000 -At S - 7.2866425E-02 1.0000000 -At P - 1.2460200E+02 0.0004680 - 2.0889900E+01 -0.0161240 - 1.3058500E+01 0.1711960 - 8.1606100E+00 -0.4088750 - 5.0980800E+00 -0.0164070 - 2.3787600E+00 0.5881720 - 1.2375500E+00 0.5009970 -At P - 8.7977584E+00 -0.2383281 - 8.0996432E+00 0.2858583 - 6.7629720E-01 0.4605094 -At P - 6.0785018E-01 1.0000000 -At P - 2.6116561E-01 1.0000000 -At P - 1.1948611E-01 1.0000000 -At P - 5.2899086E-02 1.0000000 -At D - 7.6152584E+01 0.0005465 - 1.7982092E+01 0.0070498 - 5.8900317E+00 -0.5971133 - 5.6001503E+00 0.5651720 - 2.4782622E+00 0.3234432 - 1.3928750E+00 0.3951126 - 7.8560551E-01 0.2709484 -At D - 4.4173979E-01 1.0000000 -At D - 2.4984734E-01 1.0000000 -At D - 1.2700000E-01 1.0000000 -At F - 5.3890000E-01 1.0000000 -At F - 2.2870000E-01 1.0000000 -At F - 1.4237200E+00 1.0000000 -At F - 3.0086421E+00 1.0000000 -At G - 4.3630000E-01 1.0000000 -At S - 2.4288808E-02 1.0000000 -At P - 1.7633029E-02 1.0000000 -END - -basis "Rn_ma-qzvp" SPHERICAL -Rn S - 1.2715600E+04 0.0000470 - 1.9133000E+03 0.0003380 - 4.2995600E+02 0.0012800 - 1.0097800E+02 0.0027820 - 2.4470800E+01 -0.1004210 - 1.5292200E+01 0.5398240 - 9.5548300E+00 -0.5738560 - 5.9666100E+00 -0.6100000 - 2.3893900E+00 0.7932530 -Rn S - 1.7195195E+01 0.1633301 - 1.4230304E+01 -0.2716774 - 3.0760339E+00 0.5237267 -Rn S - 1.3276478E+00 1.0000000 -Rn S - 6.9973867E-01 1.0000000 -Rn S - 3.3174235E-01 1.0000000 -Rn S - 1.6093432E-01 1.0000000 -Rn S - 7.5883596E-02 1.0000000 -Rn P - 1.3170800E+02 0.0005850 - 2.1401600E+01 -0.0144380 - 1.3382600E+01 0.1700950 - 8.3688000E+00 -0.4225040 - 5.2294500E+00 -0.0017190 - 2.4768500E+00 0.6011580 - 1.3018000E+00 0.4927800 -Rn P - 9.0768548E+00 -0.2395041 - 8.3822367E+00 0.2855401 - 7.0618692E-01 0.4601759 -Rn P - 6.4553860E-01 1.0000000 -Rn P - 2.8380501E-01 1.0000000 -Rn P - 1.3160519E-01 1.0000000 -Rn P - 5.8958260E-02 1.0000000 -Rn D - 1.8373000E+02 0.0001290 - 5.4689700E+01 0.0009490 - 1.6425500E+01 0.0101000 - 7.3050000E+00 -0.0873090 - 4.2747700E+00 0.0714520 - 2.6114200E+00 0.2953780 - 1.5667400E+00 0.3587310 - 9.6097900E-01 0.2561200 -Rn D - 5.9653500E-01 1.0000000 -Rn D - 3.4202800E-01 1.0000000 -Rn D - 1.5160000E-01 1.0000000 -Rn F - 5.9400000E-01 1.0000000 -Rn F - 2.6840000E-01 1.0000000 -Rn F - 1.5556400E+00 1.0000000 -Rn F - 3.2498642E+00 1.0000000 -Rn G - 4.7630000E-01 1.0000000 -Rn S - 2.5294532E-02 1.0000000 -Rn P - 1.9652753E-02 1.0000000 -END - diff --git a/src/basis/libraries/ma-qzvpp b/src/basis/libraries/ma-qzvpp deleted file mode 100644 index acdfa47938..0000000000 --- a/src/basis/libraries/ma-qzvpp +++ /dev/null @@ -1,6371 +0,0 @@ -# ma-qzvpp -# Elements References -# -------- ---------- -# H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn: F. Weigend, R. Ahlrichs Phys. Chem. Chem. Phys. 7 3297, (2005); J. Zheng, X. Xu, and D. G. Truhlar Theor. Chem. Acc. 128, 295-305 (2010) -# -basis "H_ma-qzvpp" SPHERICAL -H S - 1.9069169E+02 0.0007082 - 2.8605532E+01 0.0054679 - 6.5095943E+00 0.0279666 - 1.8412455E+00 0.1076454 -H S - 5.9853725E-01 1.0000000 -H S - 2.1397624E-01 1.0000000 -H S - 8.0316286E-02 1.0000000 -H P - 2.2920000E+00 1.0000000 -H P - 8.3800000E-01 1.0000000 -H P - 2.9200000E-01 1.0000000 -H D - 2.0620000E+00 1.0000000 -H D - 6.6200000E-01 1.0000000 -H F - 1.3970000E+00 1.0000000 -END - -basis "He_ma-qzvpp" SPHERICAL -He S - 1.1446471E+03 0.0003586 - 1.7164597E+02 0.0027725 - 3.9066056E+01 0.0142419 - 1.1051402E+01 0.0554574 - 3.5725574E+00 0.1617051 -He S - 1.2429416E+00 1.0000000 -He S - 4.4807669E-01 1.0000000 -He S - 1.6411579E-01 1.0000000 -He P - 5.9940000E+00 1.0000000 -He P - 1.7450000E+00 1.0000000 -He P - 5.6000000E-01 1.0000000 -He D - 4.2990000E+00 1.0000000 -He D - 1.2230000E+00 1.0000000 -He F - 2.6800000E+00 1.0000000 -He S - 5.4705264E-02 1.0000000 -He P - 1.8666667E-01 1.0000000 -END - -basis "Li_ma-qzvpp" SPHERICAL -Li S - 1.4853977E+04 0.0000427 - 2.2252236E+03 0.0003324 - 5.0488739E+02 0.0017518 - 1.4245848E+02 0.0073478 - 4.6315600E+01 0.0258998 - 1.6655335E+01 0.0766707 - 6.4331186E+00 0.1827608 - 2.6027044E+00 0.3265543 - 1.0897245E+00 0.3700043 -Li S - 4.4236596E+00 0.1112099 - 1.2356395E+00 0.7998734 -Li S - 4.6067471E-01 1.0000000 -Li S - 9.6617167E-02 1.0000000 -Li S - 4.5915452E-02 1.0000000 -Li S - 2.1140049E-02 1.0000000 -Li P - 3.2605109E+00 0.0086505 - 6.5003043E-01 0.0476141 - 1.6941671E-01 0.2100114 -Li P - 5.5732344E-02 1.0000000 -Li P - 2.0489959E-02 1.0000000 -Li P - 3.3270000E+00 1.0000000 -Li D - 2.3000000E-01 1.0000000 -Li D - 7.5700000E-02 1.0000000 -Li F - 1.3500000E-01 1.0000000 -Li S - 7.0466829E-03 1.0000000 -Li P - 6.8299864E-03 1.0000000 -END - -basis "Be_ma-qzvpp" SPHERICAL -Be S - 2.9646704E+04 0.0000379 - 4.4287614E+03 0.0002961 - 1.0054701E+03 0.0015572 - 2.8415340E+02 0.0065323 - 9.2504356E+01 0.0231169 - 3.3311016E+01 0.0694585 - 1.2911553E+01 0.1701437 - 5.2665497E+00 0.3168271 -Be S - 2.2995386E+01 0.0817911 - 6.6236354E+00 0.8000004 -Be S - 2.2289595E+00 1.0000000 -Be S - 9.5302433E-01 1.0000000 -Be S - 2.4651602E-01 1.0000000 -Be S - 1.0153895E-01 1.0000000 -Be S - 4.1551375E-02 1.0000000 -Be P - 1.4099789E+01 0.0038509 - 3.1803188E+00 0.0241524 - 9.0489220E-01 0.0979269 - 3.0411586E-01 0.2947038 -Be P - 1.1302607E-01 1.0000000 -Be P - 4.2831734E-02 1.0000000 -Be P - 6.4000000E+00 1.0000000 -Be D - 3.6000000E-01 1.0000000 -Be D - 9.0000000E-02 1.0000000 -Be F - 2.9000000E-01 1.0000000 -Be S - 1.3850458E-02 1.0000000 -Be P - 1.4277245E-02 1.0000000 -END - -basis "B_ma-qzvpp" SPHERICAL -B S - 4.6447667E+04 0.0000384 - 6.9576889E+03 0.0002984 - 1.5834428E+03 0.0015645 - 4.4846601E+02 0.0065477 - 1.4628639E+02 0.0231390 - 5.2784386E+01 0.0696158 - 2.0519396E+01 0.1711964 - 8.4185659E+00 0.3191319 -B S - 3.6510018E+01 0.0789906 - 1.0541854E+01 0.7892638 -B S - 3.6004091E+00 1.0000000 -B S - 1.5617024E+00 1.0000000 -B S - 4.4997371E-01 1.0000000 -B S - 1.8075230E-01 1.0000000 -B S - 7.1596696E-02 1.0000000 -B P - 7.2240463E+01 0.0008654 - 1.6807707E+01 0.0068762 - 5.2259411E+00 0.0309767 - 1.8508351E+00 0.1043236 - 7.2206783E-01 0.2616414 -B P - 2.9491018E-01 1.0000000 -B P - 1.2201142E-01 1.0000000 -B P - 4.9865394E-02 1.0000000 -B D - 1.1100000E+00 1.0000000 -B D - 4.0200000E-01 1.0000000 -B D - 1.4500000E-01 1.0000000 -B F - 8.8200000E-01 1.0000000 -B F - 3.1100000E-01 1.0000000 -B G - 6.7300000E-01 1.0000000 -B S - 2.3865565E-02 1.0000000 -B P - 1.6621798E-02 1.0000000 -END - -basis "C_ma-qzvpp" SPHERICAL -C S - 6.7025071E+04 0.0000387 - 1.0039987E+04 0.0003011 - 2.2849317E+03 0.0015788 - 6.4714122E+02 0.0066087 - 2.1109472E+02 0.0233671 - 7.6177644E+01 0.0704207 - 2.9633839E+01 0.1736034 - 1.2187785E+01 0.3229231 -C S - 5.3026006E+01 0.0748974 - 1.5258503E+01 0.7613622 -C S - 5.2403957E+00 1.0000000 -C S - 2.2905022E+00 1.0000000 -C S - 6.9673283E-01 1.0000000 -C S - 2.7599337E-01 1.0000000 -C S - 1.0739884E-01 1.0000000 -C P - 1.0512555E+02 0.0008465 - 2.4884461E+01 0.0066274 - 7.8637231E+00 0.0301204 - 2.8407002E+00 0.0999514 - 1.1227137E+00 0.2382630 -C P - 4.6050726E-01 1.0000000 -C P - 1.8937531E-01 1.0000000 -C P - 7.5983792E-02 1.0000000 -C D - 1.8480000E+00 1.0000000 -C D - 6.4900000E-01 1.0000000 -C D - 2.2800000E-01 1.0000000 -C F - 1.4190000E+00 1.0000000 -C F - 4.8500000E-01 1.0000000 -C G - 1.0110000E+00 1.0000000 -C S - 3.5799615E-02 1.0000000 -C P - 2.5327931E-02 1.0000000 -END - -basis "N_ma-qzvpp" SPHERICAL -N S - 9.0726889E+04 0.0000393 - 1.3590529E+04 0.0003051 - 3.0929884E+03 0.0016001 - 8.7599876E+02 0.0066983 - 2.8574470E+02 0.0236901 - 1.0311913E+02 0.0714554 - 4.0128557E+01 0.1763277 - 1.6528096E+01 0.3267759 -N S - 6.9390961E+01 0.0800521 - 2.0428201E+01 0.7826806 -N S - 7.1292588E+00 1.0000000 -N S - 3.1324305E+00 1.0000000 -N S - 9.8755779E-01 1.0000000 -N S - 3.8765721E-01 1.0000000 -N S - 1.4909883E-01 1.0000000 -N P - 1.5005743E+02 -0.0008622 - 3.5491599E+01 -0.0068571 - 1.1247864E+01 -0.0317957 - 4.0900305E+00 -0.1053740 - 1.6220573E+00 -0.2451971 -N P - 6.6442262E-01 1.0000000 -N P - 2.7099770E-01 1.0000000 -N P - 1.0688750E-01 1.0000000 -N D - 2.8370000E+00 1.0000000 -N D - 9.6800000E-01 1.0000000 -N D - 3.3500000E-01 1.0000000 -N F - 2.0270000E+00 1.0000000 -N F - 6.8500000E-01 1.0000000 -N G - 1.4270000E+00 1.0000000 -N S - 4.9699610E-02 1.0000000 -N P - 3.5629167E-02 1.0000000 -END - -basis "O_ma-qzvpp" SPHERICAL -O S - 1.1650647E+05 0.0000404 - 1.7504350E+04 0.0003126 - 3.9934513E+03 0.0016341 - 1.1330063E+03 0.0068283 - 3.6999570E+02 0.0241244 - 1.3362074E+02 0.0727302 - 5.2035644E+01 0.1793443 - 2.1461939E+01 0.3305959 -O S - 8.9835051E+01 0.0964687 - 2.6428011E+01 0.9411748 -O S - 9.2822825E+00 1.0000000 -O S - 4.0947729E+00 1.0000000 -O S - 1.3255349E+00 1.0000000 -O S - 5.1877231E-01 1.0000000 -O S - 1.9772676E-01 1.0000000 -O P - 1.9115256E+02 0.0025116 - 4.5233357E+01 0.0200392 - 1.4353466E+01 0.0936091 - 5.2422372E+00 0.3061813 - 2.0792419E+00 0.6781050 -O P - 8.4282371E-01 1.0000000 -O P - 3.3617695E-01 1.0000000 -O P - 1.2863998E-01 1.0000000 -O D - 3.7750000E+00 1.0000000 -O D - 1.3000000E+00 1.0000000 -O D - 4.4400000E-01 1.0000000 -O F - 2.6660000E+00 1.0000000 -O F - 8.5900000E-01 1.0000000 -O G - 1.8460000E+00 1.0000000 -O S - 6.5908922E-02 1.0000000 -O P - 4.2879993E-02 1.0000000 -END - -basis "F_ma-qzvpp" SPHERICAL -F S - 1.3253597E+05 0.0000474 - 1.9758113E+04 0.0003707 - 4.4851997E+03 0.0019451 - 1.2738151E+03 0.0080573 - 4.1893831E+02 0.0279929 - 1.5255722E+02 0.0827351 - 5.9821525E+01 0.1985417 - 2.4819077E+01 0.3486063 -F S - 1.0074447E+02 0.1050507 - 3.0103728E+01 0.9406847 -F S - 1.0814283E+01 1.0000000 -F S - 4.8172887E+00 1.0000000 -F S - 1.6559334E+00 1.0000000 -F S - 6.4893520E-01 1.0000000 -F S - 2.4778105E-01 1.0000000 -F P - 2.4096654E+02 0.0030390 - 5.7020700E+01 0.0243577 - 1.8126952E+01 0.1144293 - 6.6457405E+00 0.3706466 - 2.6375723E+00 0.7979155 -F P - 1.0638217E+00 1.0000000 -F P - 4.1932563E-01 1.0000000 -F P - 1.5747588E-01 1.0000000 -F D - 5.0140000E+00 1.0000000 -F D - 1.7250000E+00 1.0000000 -F D - 5.8600000E-01 1.0000000 -F F - 3.5620000E+00 1.0000000 -F F - 1.1480000E+00 1.0000000 -F G - 2.3760000E+00 1.0000000 -F S - 8.2593682E-02 1.0000000 -F P - 5.2491961E-02 1.0000000 -END - -basis "Ne_ma-qzvpp" SPHERICAL -Ne S - 1.6067628E+05 0.0000474 - 2.3953195E+04 0.0003707 - 5.4375064E+03 0.0019451 - 1.5442741E+03 0.0080573 - 5.0788814E+02 0.0279929 - 1.8494848E+02 0.0827351 - 7.2522952E+01 0.1985417 - 3.0088714E+01 0.3486063 -Ne S - 1.2068435E+02 0.1040060 - 3.6074295E+01 0.9199999 -Ne S - 1.3052091E+01 1.0000000 -Ne S - 5.7974783E+00 1.0000000 -Ne S - 2.0478627E+00 1.0000000 -Ne S - 8.0214572E-01 1.0000000 -Ne S - 3.0548672E-01 1.0000000 -Ne P - 4.9843397E+02 0.0004312 - 1.1814109E+02 0.0036206 - 3.8032530E+01 0.0182453 - 1.4183732E+01 0.0651330 - 5.7864191E+00 0.1670892 - 2.4599622E+00 0.2926802 -Ne P - 1.0421999E+00 1.0000000 -Ne P - 4.2987749E-01 1.0000000 -Ne P - 1.6889708E-01 1.0000000 -Ne D - 6.4710000E+00 1.0000000 -Ne D - 2.2130000E+00 1.0000000 -Ne D - 7.4700000E-01 1.0000000 -Ne F - 4.6570000E+00 1.0000000 -Ne F - 1.5240000E+00 1.0000000 -Ne G - 2.9830000E+00 1.0000000 -Ne S - 1.0182891E-01 1.0000000 -Ne P - 5.6299028E-02 1.0000000 -END - -basis "Na_ma-qzvpp" SPHERICAL -Na S - 3.7985220E+05 0.0000207 - 5.6886006E+04 0.0001607 - 1.2942702E+04 0.0008446 - 3.6643018E+03 0.0035519 - 1.1947417E+03 0.0127540 - 4.3098193E+02 0.0398955 - 1.6783169E+02 0.1072015 - 6.9306669E+01 0.2333952 - 2.9951171E+01 0.3633308 - 1.3380791E+01 0.3054477 -Na S - 1.2174011E+02 0.0361424 - 3.7044143E+01 0.2882096 - 1.3995423E+01 0.7933738 -Na S - 5.9827797E+00 1.0000000 -Na S - 2.4830455E+00 1.0000000 -Na S - 1.0452506E+00 1.0000000 -Na S - 4.3875640E-01 1.0000000 -Na S - 6.5595633E-02 1.0000000 -Na S - 3.0561925E-02 1.0000000 -Na S - 1.5509064E-02 1.0000000 -Na P - 6.9077627E+02 0.0003748 - 1.6382806E+02 0.0031775 - 5.2876461E+01 0.0163336 - 1.9812270E+01 0.0597549 - 8.1320379E+00 0.1587933 - 3.4969068E+00 0.2904936 - 1.5117244E+00 0.3636813 - 6.4479295E-01 0.2819587 -Na P - 2.6145823E-01 1.0000000 -Na P - 1.1704726E-01 1.0000000 -Na P - 4.0494748E-02 1.0000000 -Na P - 1.5666707E-02 1.0000000 -Na D - 5.3000000E+00 1.0000000 -Na D - 1.5900000E+00 1.0000000 -Na D - 2.3000000E-01 1.0000000 -Na D - 7.5700000E-02 1.0000000 -Na F - 4.2700000E+00 1.0000000 -Na F - 1.3500000E-01 1.0000000 -Na S - 5.1696880E-03 1.0000000 -Na P - 5.2222358E-03 1.0000000 -END - -basis "Mg_ma-qzvpp" SPHERICAL -Mg S - 6.0596779E+05 0.0000144 - 9.0569095E+04 0.0001125 - 2.0574253E+04 0.0005926 - 5.8186285E+03 0.0024989 - 1.8956296E+03 0.0090231 - 6.8345941E+02 0.0285799 - 2.6618220E+02 0.0790645 - 1.1011220E+02 0.1826934 - 4.7777041E+01 0.3215719 - 2.1542166E+01 0.3502826 -Mg S - 1.7412136E+02 0.0229311 - 5.3484972E+01 0.1915178 - 2.0500213E+01 0.6115571 -Mg S - 9.8056827E+00 1.0000000 -Mg S - 3.5402989E+00 1.0000000 -Mg S - 1.5450850E+00 1.0000000 -Mg S - 6.6540195E-01 1.0000000 -Mg S - 1.4355439E-01 1.0000000 -Mg S - 6.6624673E-02 1.0000000 -Mg S - 2.9772648E-02 1.0000000 -Mg P - 8.9320461E+02 0.0003496 - 2.1178258E+02 0.0029812 - 6.8443201E+01 0.0155178 - 2.5727265E+01 0.0575787 - 1.0606634E+01 0.1561031 - 4.5934126E+00 0.2923091 - 2.0100470E+00 0.3721902 - 8.7384842E-01 0.2757809 -Mg P - 3.5615077E-01 1.0000000 -Mg P - 1.8995954E-01 1.0000000 -Mg P - 7.4580136E-02 1.0000000 -Mg P - 2.9221641E-02 1.0000000 -Mg D - 6.9300000E+00 1.0000000 -Mg D - 2.1000000E+00 1.0000000 -Mg D - 6.5000000E-01 1.0000000 -Mg D - 2.0000000E-01 1.0000000 -Mg D - 5.2000000E-02 1.0000000 -Mg F - 5.6000000E+00 1.0000000 -Mg F - 1.6000000E-01 1.0000000 -Mg S - 9.9242161E-03 1.0000000 -Mg P - 9.7405471E-03 1.0000000 -END - -basis "Al_ma-qzvpp" SPHERICAL -Al S - 7.5455078E+05 0.0000134 - 1.1299939E+05 0.0001043 - 2.5715832E+04 0.0005484 - 7.2836030E+03 0.0023089 - 2.3760009E+03 0.0083310 - 8.5765468E+02 0.0264180 - 3.3438923E+02 0.0734436 - 1.3848505E+02 0.1718404 - 6.0150369E+01 0.3104198 - 2.7127611E+01 0.3566919 -Al S - 2.2536500E+02 0.0215220 - 6.9341968E+01 0.1853178 - 2.6619336E+01 0.6353318 -Al S - 1.2349421E+01 1.0000000 -Al S - 4.5878786E+00 1.0000000 -Al S - 2.0571338E+00 1.0000000 -Al S - 9.0864549E-01 1.0000000 -Al S - 2.4226988E-01 1.0000000 -Al S - 1.1248137E-01 1.0000000 -Al S - 4.8156493E-02 1.0000000 -Al P - 1.4896120E+03 0.0002018 - 3.5301399E+02 0.0017508 - 1.1440764E+02 0.0094425 - 4.3312186E+01 0.0368680 - 1.8027322E+01 0.1089287 - 7.9675432E+00 0.2326590 - 3.6090400E+00 0.3464359 - 1.6456082E+00 0.3344081 -Al P - 3.4731187E+01 0.0178231 - 1.2553084E+00 -0.5999126 -Al P - 7.3635534E-01 1.0000000 -Al P - 2.4686466E-01 1.0000000 -Al P - 9.4821972E-02 1.0000000 -Al P - 3.6214166E-02 1.0000000 -Al D - 1.9700000E+00 1.0000000 -Al D - 4.3700000E-01 1.0000000 -Al D - 1.9500000E-01 1.0000000 -Al D - 8.0000000E-02 1.0000000 -Al F - 1.5400000E-01 1.0000000 -Al F - 4.0100000E-01 1.0000000 -Al G - 3.5700000E-01 1.0000000 -Al S - 1.6052164E-02 1.0000000 -Al P - 1.2071389E-02 1.0000000 -END - -basis "Si_ma-qzvpp" SPHERICAL -Si S - 9.1807070E+05 0.0000127 - 1.3748525E+05 0.0000984 - 3.1287773E+04 0.0005173 - 8.8616106E+03 0.0021785 - 2.8906943E+03 0.0078657 - 1.0434064E+03 0.0249876 - 4.0680160E+02 0.0697618 - 1.6848360E+02 0.1647336 - 7.3185629E+01 0.3028560 - 3.2998485E+01 0.3600726 -Si S - 2.7878751E+02 0.0201855 - 8.5910229E+01 0.1772041 - 3.2992604E+01 0.6358786 -Si S - 1.5033693E+01 1.0000000 -Si S - 5.7257515E+00 1.0000000 -Si S - 2.6146521E+00 1.0000000 -Si S - 1.1757833E+00 1.0000000 -Si S - 3.5432331E-01 1.0000000 -Si S - 1.6248336E-01 1.0000000 -Si S - 6.8332457E-02 1.0000000 -Si P - 1.7758851E+03 0.0002019 - 4.2083787E+02 0.0017544 - 1.3642290E+02 0.0095040 - 5.1700992E+01 0.0373257 - 2.1559456E+01 0.1108540 - 9.5559200E+00 0.2375641 - 4.3529819E+00 0.3529578 - 2.0096964E+00 0.3288593 -Si P - 4.6418154E+01 0.0258588 - 1.9076418E+00 -0.5987487 -Si P - 9.2337222E-01 1.0000000 -Si P - 3.4515720E-01 1.0000000 -Si P - 1.3656835E-01 1.0000000 -Si P - 5.2987061E-02 1.0000000 -Si D - 2.6450000E+00 1.0000000 -Si D - 6.0800000E-01 1.0000000 -Si D - 2.7200000E-01 1.0000000 -Si D - 1.1300000E-01 1.0000000 -Si F - 2.1200000E-01 1.0000000 -Si F - 5.4100000E-01 1.0000000 -Si G - 4.6100000E-01 1.0000000 -Si S - 2.2777486E-02 1.0000000 -Si P - 1.7662354E-02 1.0000000 -END - -basis "P_ma-qzvpp" SPHERICAL -P S - 1.0905617E+06 0.0000121 - 1.6331639E+05 0.0000944 - 3.7166607E+04 0.0004962 - 1.0526881E+04 0.0020900 - 3.4339976E+03 0.0075489 - 1.2395360E+03 0.0240104 - 4.8327456E+02 0.0672315 - 2.0016912E+02 0.1597867 - 8.6960395E+01 0.2973591 - 3.9211283E+01 0.3618717 -P S - 3.3675884E+02 0.0191547 - 1.0372180E+02 0.1713408 - 3.9771861E+01 0.6368966 -P S - 1.7888613E+01 1.0000000 -P S - 6.9644557E+00 1.0000000 -P S - 3.2198092E+00 1.0000000 -P S - 1.4669944E+00 1.0000000 -P S - 4.7765438E-01 1.0000000 -P S - 2.1637789E-01 1.0000000 -P S - 9.0235894E-02 1.0000000 -P P - 2.0196711E+03 0.0002136 - 4.7860125E+02 0.0018569 - 1.5514943E+02 0.0100707 - 5.8816357E+01 0.0396052 - 2.4544513E+01 0.1173607 - 1.0883571E+01 0.2495054 - 4.9624791E+00 0.3642129 - 2.3002912E+00 0.3176413 -P P - 5.9371345E+01 0.3943292 - 3.0694591E+00 -6.3522960 -P P - 1.0634402E+00 1.0000000 -P P - 4.5022152E-01 1.0000000 -P P - 1.8267271E-01 1.0000000 -P P - 7.1610334E-02 1.0000000 -P D - 3.3430000E+00 1.0000000 -P D - 8.0700000E-01 1.0000000 -P D - 3.6500000E-01 1.0000000 -P D - 1.5400000E-01 1.0000000 -P F - 2.8000000E-01 1.0000000 -P F - 7.0300000E-01 1.0000000 -P G - 5.9700000E-01 1.0000000 -P S - 3.0078631E-02 1.0000000 -P P - 2.3870111E-02 1.0000000 -END - -basis "S_ma-qzvpp" SPHERICAL -S S - 1.2734109E+06 0.0000118 - 1.9069783E+05 0.0000915 - 4.3397885E+04 0.0004809 - 1.2291810E+04 0.0020257 - 4.0097421E+03 0.0073190 - 1.4473531E+03 0.0233005 - 5.6430103E+02 0.0653862 - 2.3374506E+02 0.1561445 - 1.0156403E+02 0.2931856 - 4.5805907E+01 0.3628791 -S S - 3.9427282E+02 0.0187533 - 1.2172250E+02 0.1687073 - 4.6754126E+01 0.6380683 -S S - 2.0923008E+01 1.0000000 -S S - 8.2685568E+00 1.0000000 -S S - 3.8629346E+00 1.0000000 -S S - 1.7794685E+00 1.0000000 -S S - 6.1064260E-01 1.0000000 -S S - 2.7412269E-01 1.0000000 -S S - 1.1325939E-01 1.0000000 -S P - 2.1898930E+03 0.0002391 - 5.1894597E+02 0.0020772 - 1.6819560E+02 0.0112424 - 6.3745283E+01 0.0440699 - 2.6597033E+01 0.1291878 - 1.1774251E+01 0.2691082 - 5.3534379E+00 0.3785593 - 2.4701912E+00 0.2969213 -S P - 8.2120288E+01 -0.0394203 - 4.9523533E+00 0.6404840 -S P - 1.0828262E+00 1.0000000 -S P - 4.9271277E-01 1.0000000 -S P - 2.0483451E-01 1.0000000 -S P - 8.0743616E-02 1.0000000 -S D - 4.1590000E+00 1.0000000 -S D - 1.0190000E+00 1.0000000 -S D - 4.6400000E-01 1.0000000 -S D - 1.9400000E-01 1.0000000 -S F - 3.3500000E-01 1.0000000 -S F - 8.6900000E-01 1.0000000 -S G - 6.8300000E-01 1.0000000 -S S - 3.7753130E-02 1.0000000 -S P - 2.6914539E-02 1.0000000 -END - -basis "Cl_ma-qzvpp" SPHERICAL -Cl S - 1.4674590E+06 0.0000115 - 2.1975616E+05 0.0000892 - 5.0010770E+04 0.0004691 - 1.4164824E+04 0.0019762 - 4.6207466E+03 0.0071420 - 1.6678992E+03 0.0227532 - 6.5029199E+02 0.0639598 - 2.6938037E+02 0.1533106 - 1.1706752E+02 0.2898695 - 5.2811767E+01 0.3634807 -Cl S - 4.6142770E+02 0.0180195 - 1.4212665E+02 0.1648944 - 5.4437839E+01 0.6389159 -Cl S - 2.4160770E+01 1.0000000 -Cl S - 9.7083540E+00 1.0000000 -Cl S - 4.5640697E+00 1.0000000 -Cl S - 2.1194745E+00 1.0000000 -Cl S - 7.5722365E-01 1.0000000 -Cl S - 3.3747225E-01 1.0000000 -Cl S - 1.3860775E-01 1.0000000 -Cl P - 2.5019458E+03 0.0002424 - 5.9288059E+02 0.0021080 - 1.9218089E+02 0.0114327 - 7.2875710E+01 0.0449567 - 3.0436358E+01 0.1319748 - 1.3490179E+01 0.2749364 - 6.1478071E+00 0.3834724 - 2.8450945E+00 0.2887194 -Cl P - 1.0539398E+02 -0.0343118 - 6.7369739E+00 0.6406082 -Cl P - 1.2421096E+00 1.0000000 -Cl P - 5.5669714E-01 1.0000000 -Cl P - 2.3387801E-01 1.0000000 -Cl P - 9.3164491E-02 1.0000000 -Cl D - 5.1910000E+00 1.0000000 -Cl D - 1.2760000E+00 1.0000000 -Cl D - 5.8300000E-01 1.0000000 -Cl D - 2.4300000E-01 1.0000000 -Cl F - 4.2300000E-01 1.0000000 -Cl F - 1.0890000E+00 1.0000000 -Cl G - 8.2700000E-01 1.0000000 -Cl S - 4.6202584E-02 1.0000000 -Cl P - 3.1054830E-02 1.0000000 -END - -basis "Ar_ma-qzvpp" SPHERICAL -Ar S - 1.6734219E+06 0.0000112 - 2.5060175E+05 0.0000874 - 5.7030912E+04 0.0004596 - 1.6153304E+04 0.0019364 - 5.2694109E+03 0.0069994 - 1.9020316E+03 0.0223121 - 7.4157677E+02 0.0628081 - 3.0720902E+02 0.1510114 - 1.3352786E+02 0.2871366 - 6.0253381E+01 0.3638549 -Ar S - 5.2202426E+02 0.0180713 - 1.6151290E+02 0.1644922 - 6.2126369E+01 0.6389733 -Ar S - 2.7590930E+01 1.0000000 -Ar S - 1.1175529E+01 1.0000000 -Ar S - 5.2959065E+00 1.0000000 -Ar S - 2.4782799E+00 1.0000000 -Ar S - 9.1262095E-01 1.0000000 -Ar S - 4.0426068E-01 1.0000000 -Ar S - 1.6562886E-01 1.0000000 -Ar P - 2.8684505E+03 0.0002401 - 6.7971870E+02 0.0020905 - 2.2036759E+02 0.0113693 - 8.3620440E+01 0.0449020 - 3.4964323E+01 0.1323716 - 1.5525132E+01 0.2770928 - 7.0992980E+00 0.3861398 - 3.3021337E+00 0.2849293 -Ar P - 1.2878766E+02 -0.0305095 - 8.4357868E+00 0.6410162 -Ar P - 1.4618662E+00 1.0000000 -Ar P - 6.4658010E-01 1.0000000 -Ar P - 2.7229296E-01 1.0000000 -Ar P - 1.0905182E-01 1.0000000 -Ar D - 6.3150000E+00 1.0000000 -Ar D - 1.5620000E+00 1.0000000 -Ar D - 7.1500000E-01 1.0000000 -Ar D - 2.9700000E-01 1.0000000 -Ar F - 5.4300000E-01 1.0000000 -Ar F - 1.3250000E+00 1.0000000 -Ar G - 1.0070000E+00 1.0000000 -Ar S - 5.5209621E-02 1.0000000 -Ar P - 3.6350608E-02 1.0000000 -END - -basis "K_ma-qzvpp" SPHERICAL -K S - 2.0220751E+06 0.0000101 - 3.0304466E+05 0.0000788 - 6.9013938E+04 0.0004138 - 1.9559245E+04 0.0017428 - 6.3838935E+03 0.0063004 - 2.3053503E+03 0.0201253 - 8.9914418E+02 0.0569661 - 3.7259500E+02 0.1388265 - 1.6197635E+02 0.2713229 - 7.3085554E+01 0.3638362 - 3.3595645E+01 0.2472446 -K S - 6.8549855E+02 0.0044367 - 2.1166163E+02 0.0425027 - 8.0851405E+01 0.1846774 - 3.5108667E+01 0.2935317 -K S - 1.4409437E+01 1.0000000 -K S - 6.8697147E+00 1.0000000 -K S - 3.2121884E+00 1.0000000 -K S - 1.2610484E+00 1.0000000 -K S - 6.1438946E-01 1.0000000 -K S - 2.7264371E-01 1.0000000 -K S - 7.7173005E-02 1.0000000 -K S - 4.0918398E-02 1.0000000 -K S - 1.7055762E-02 1.0000000 -K P - 3.4696650E+03 0.0002134 - 8.2202356E+02 0.0018638 - 2.6658407E+02 0.0102114 - 1.0128048E+02 0.0407996 - 4.2429491E+01 0.1225747 - 1.8912084E+01 0.2640583 - 8.7017779E+00 0.3822716 - 4.0854568E+00 0.2999881 - 1.8667286E+00 0.0780073 -K P - 2.7544639E+01 -0.0058223 - 9.2098894E+00 -0.0267875 - 1.7232877E+00 0.3066685 - 7.7969304E-01 0.6692794 - 3.4379048E-01 0.6037647 -K P - 1.4346682E-01 1.0000000 -K P - 6.8000000E-02 1.0000000 -K P - 3.2000000E-02 1.0000000 -K P - 1.5300000E-02 1.0000000 -K D - 1.7000000E+00 1.0000000 -K D - 5.1000000E-01 1.0000000 -K D - 1.8000000E-01 1.0000000 -K D - 5.4000000E-02 1.0000000 -K F - 2.3700000E+00 1.0000000 -K F - 7.9000000E-01 1.0000000 -K F - 9.0000000E-02 1.0000000 -K S - 5.6852541E-03 1.0000000 -K P - 5.1000000E-03 1.0000000 -END - -basis "Ca_ma-qzvpp" SPHERICAL -Ca S - 2.4330754E+06 0.0000092 - 3.6416043E+05 0.0000713 - 8.2898748E+04 0.0003743 - 2.3499731E+04 0.0015763 - 7.6712246E+03 0.0057026 - 2.7702331E+03 0.0182557 - 1.0806808E+03 0.0519064 - 4.4804895E+02 0.1279124 - 1.9492008E+02 0.2558664 - 8.8039793E+01 0.3602868 - 4.0645697E+01 0.2683846 -Ca S - 7.7953332E+02 -0.0184030 - 2.4118856E+02 -0.1764944 - 9.2403869E+01 -0.7766280 - 3.9786090E+01 -1.3352155 -Ca S - 1.8195864E+01 1.0000000 -Ca S - 8.3321457E+00 1.0000000 -Ca S - 3.9190196E+00 1.0000000 -Ca S - 1.6667099E+00 1.0000000 -Ca S - 8.0891085E-01 1.0000000 -Ca S - 3.6174200E-01 1.0000000 -Ca S - 8.2379875E-02 1.0000000 -Ca S - 4.7947864E-02 1.0000000 -Ca S - 2.2308112E-02 1.0000000 -Ca P - 4.0642233E+03 0.0001978 - 9.6291551E+02 0.0017307 - 3.1234501E+02 0.0095299 - 1.1876056E+02 0.0383875 - 4.9816153E+01 0.1167926 - 2.2259679E+01 0.2563723 - 1.0286094E+01 0.3798619 - 4.8606982E+00 0.3080576 - 2.2525683E+00 0.0857560 -Ca P - 3.1467555E+01 -0.0042441 - 1.0657589E+01 -0.0195794 - 2.0505555E+00 0.2123751 - 9.4362089E-01 0.4627787 - 4.2709068E-01 0.3917750 -Ca P - 1.7788187E-01 1.0000000 -Ca P - 8.6000000E-02 1.0000000 -Ca P - 4.1500000E-02 1.0000000 -Ca P - 2.0000000E-02 1.0000000 -Ca D - 1.6924012E+01 0.0355440 - 4.4655403E+00 0.1813370 - 1.4347576E+00 0.4800206 -Ca D - 4.6552377E-01 1.0000000 -Ca D - 1.4097711E-01 1.0000000 -Ca D - 4.1467009E-02 1.0000000 -Ca F - 2.6500000E+00 1.0000000 -Ca F - 7.9400000E-01 1.0000000 -Ca F - 1.3000000E-01 1.0000000 -Ca S - 7.4360375E-03 1.0000000 -Ca P - 6.6666667E-03 1.0000000 -END - -basis "Sc_ma-qzvpp" SPHERICAL -Sc S - 2.8552311E+06 0.0000085 - 4.2743334E+05 0.0000660 - 9.7233219E+04 0.0003474 - 2.7496223E+04 0.0014694 - 8.9487324E+03 0.0053411 - 3.2210397E+03 0.0172007 - 1.2520534E+03 0.0492871 - 5.1726093E+02 0.1227353 - 2.2433127E+02 0.2491018 - 1.0110552E+02 0.3588437 - 4.6684958E+01 0.2778281 -Sc S - 9.4775965E+02 0.0036123 - 2.9307263E+02 0.0356162 - 1.1170231E+02 0.1666406 - 4.7756215E+01 0.3253105 -Sc S - 2.1121984E+01 1.0000000 -Sc S - 9.7765922E+00 1.0000000 -Sc S - 4.5982699E+00 1.0000000 -Sc S - 1.9928488E+00 1.0000000 -Sc S - 9.5939954E-01 1.0000000 -Sc S - 4.2566790E-01 1.0000000 -Sc S - 9.8132196E-02 1.0000000 -Sc S - 5.6894222E-02 1.0000000 -Sc S - 2.5369907E-02 1.0000000 -Sc P - 4.6114680E+03 0.0001918 - 1.0924666E+03 0.0016802 - 3.5441923E+02 0.0092763 - 1.3483390E+02 0.0375372 - 5.6610874E+01 0.1149305 - 2.5336606E+01 0.2544681 - 1.1741313E+01 0.3799335 - 5.5697269E+00 0.3094878 - 2.5949954E+00 0.0869723 -Sc P - 3.5951198E+01 -0.0055780 - 1.2301020E+01 -0.0259338 - 2.3876558E+00 0.2748909 - 1.1031824E+00 0.5920805 - 5.0008479E-01 0.4911347 -Sc P - 2.0796509E-01 1.0000000 -Sc P - 1.0100000E-01 1.0000000 -Sc P - 4.8000000E-02 1.0000000 -Sc P - 2.3000000E-02 1.0000000 -Sc D - 7.3531180E+01 0.0022506 - 2.1764760E+01 0.0163776 - 7.9233702E+00 0.0633304 - 3.1847890E+00 0.1705621 - 1.3427790E+00 0.3011902 -Sc D - 5.6149575E-01 1.0000000 -Sc D - 2.2764074E-01 1.0000000 -Sc D - 8.5211222E-02 1.0000000 -Sc D - 3.5000000E-02 1.0000000 -Sc F - 1.4810000E+00 1.0000000 -Sc F - 3.4500000E-01 1.0000000 -Sc F - 1.1000000E-01 1.0000000 -Sc G - 5.3100000E-01 1.0000000 -Sc G - 1.3300000E-01 1.0000000 -Sc S - 8.4566357E-03 1.0000000 -Sc P - 7.6666667E-03 1.0000000 -END - -basis "Ti_ma-qzvpp" SPHERICAL -Ti S - 3.0705489E+06 0.0000087 - 4.6077789E+05 0.0000675 - 1.0490123E+05 0.0003548 - 2.9695861E+04 0.0014978 - 9.6788893E+03 0.0054310 - 3.4901878E+03 0.0174394 - 1.3592218E+03 0.0498356 - 5.6242721E+02 0.1237963 - 2.4422296E+02 0.2505749 - 1.1016669E+02 0.3593461 - 5.0881903E+01 0.2759424 -Ti S - 9.6595431E+02 0.0041774 - 2.9927072E+02 0.0402771 - 1.1483773E+02 0.1789869 - 4.9477579E+01 0.3178304 -Ti S - 2.2982840E+01 1.0000000 -Ti S - 1.0518305E+01 1.0000000 -Ti S - 4.9774391E+00 1.0000000 -Ti S - 2.1339847E+00 1.0000000 -Ti S - 1.0342457E+00 1.0000000 -Ti S - 4.6199775E-01 1.0000000 -Ti S - 1.0621264E-01 1.0000000 -Ti S - 5.4340347E-02 1.0000000 -Ti S - 2.5110217E-02 1.0000000 -Ti P - 5.1696755E+03 0.0001880 - 1.2250962E+03 0.0016473 - 3.9760052E+02 0.0091105 - 1.5136155E+02 0.0369875 - 6.3613322E+01 0.1137633 - 2.8514560E+01 0.2534521 - 1.3248003E+01 0.3801940 - 6.3048808E+00 0.3098914 - 2.9493526E+00 0.0874189 -Ti P - 4.0738772E+01 -0.0073234 - 1.4062358E+01 -0.0342826 - 2.7460681E+00 0.3565501 - 1.2713688E+00 0.7611204 - 5.7610016E-01 0.6271674 -Ti P - 2.3981821E-01 1.0000000 -Ti P - 1.1000000E-01 1.0000000 -Ti P - 5.0000000E-02 1.0000000 -Ti P - 2.3000000E-02 1.0000000 -Ti D - 8.9589880E+01 0.0021223 - 2.6591413E+01 0.0159118 - 9.7739716E+00 0.0628752 - 3.9625084E+00 0.1714417 - 1.6890533E+00 0.3056551 -Ti D - 7.1539771E-01 1.0000000 -Ti D - 2.9366678E-01 1.0000000 -Ti D - 1.1079095E-01 1.0000000 -Ti D - 4.5000000E-02 1.0000000 -Ti F - 2.0930000E+00 1.0000000 -Ti F - 5.6200000E-01 1.0000000 -Ti F - 1.9100000E-01 1.0000000 -Ti G - 1.0040000E+00 1.0000000 -Ti G - 2.6800000E-01 1.0000000 -Ti S - 8.3700725E-03 1.0000000 -Ti P - 7.6666667E-03 1.0000000 -END - -basis "V_ma-qzvpp" SPHERICAL -V S - 3.3603800E+06 0.0000087 - 5.0264673E+05 0.0000678 - 1.1424723E+05 0.0003570 - 3.2321973E+04 0.0015076 - 1.0532947E+04 0.0054664 - 3.7983004E+03 0.0175473 - 1.4796095E+03 0.0501066 - 6.1257406E+02 0.1243130 - 2.6622103E+02 0.2511703 - 1.2021980E+02 0.3592602 - 5.5591181E+01 0.2750508 -V S - 1.0824769E+03 0.0039327 - 3.3494462E+02 0.0382985 - 1.2831559E+02 0.1725991 - 5.5311590E+01 0.3128742 -V S - 2.5108383E+01 1.0000000 -V S - 1.1667553E+01 1.0000000 -V S - 5.5372073E+00 1.0000000 -V S - 2.3781008E+00 1.0000000 -V S - 1.1506947E+00 1.0000000 -V S - 5.1283991E-01 1.0000000 -V S - 1.1625711E-01 1.0000000 -V S - 5.8272786E-02 1.0000000 -V S - 2.6662312E-02 1.0000000 -V P - 5.7828035E+03 0.0001834 - 1.3699392E+03 0.0016095 - 4.4453147E+02 0.0089242 - 1.6925618E+02 0.0363752 - 7.1168730E+01 0.1124680 - 3.1933358E+01 0.2522611 - 1.4865337E+01 0.3803970 - 7.0921740E+00 0.3106880 - 3.3281158E+00 0.0881412 -V P - 4.5842906E+01 -0.0056661 - 1.5940339E+01 -0.0267190 - 3.1257155E+00 0.2735463 - 1.4485868E+00 0.5797288 - 6.5577903E-01 0.4760111 -V P - 2.7311627E-01 1.0000000 -V P - 1.2200000E-01 1.0000000 -V P - 5.5000000E-02 1.0000000 -V P - 2.5000000E-02 1.0000000 -V D - 1.0395047E+02 0.0021007 - 3.0901689E+01 0.0160152 - 1.1420321E+01 0.0641275 - 4.6573272E+00 0.1748891 - 1.9963683E+00 0.3100378 -V D - 8.4967250E-01 1.0000000 -V D - 3.4953222E-01 1.0000000 -V D - 1.3165588E-01 1.0000000 -V D - 5.2000000E-02 1.0000000 -V F - 2.9330000E+00 1.0000000 -V F - 8.3100000E-01 1.0000000 -V F - 2.5700000E-01 1.0000000 -V G - 1.8560000E+00 1.0000000 -V G - 4.5500000E-01 1.0000000 -V S - 8.8874374E-03 1.0000000 -V P - 8.3333333E-03 1.0000000 -END - -basis "Cr_ma-qzvpp" SPHERICAL -Cr S - 3.6378387E+06 0.0000088 - 5.4486446E+05 0.0000682 - 1.2399755E+05 0.0003584 - 3.5116733E+04 0.0015117 - 1.1455702E+04 0.0054732 - 4.1359907E+03 0.0175394 - 1.6132514E+03 0.0500049 - 6.6877932E+02 0.1239352 - 2.9101365E+02 0.2503961 - 1.3157328E+02 0.3587047 - 6.0924568E+01 0.2758115 -Cr S - 1.1962900E+03 0.0077369 - 3.6976948E+02 0.0758378 - 1.4154426E+02 0.3443515 - 6.0999229E+01 0.6324930 -Cr S - 2.7599113E+01 1.0000000 -Cr S - 1.2882112E+01 1.0000000 -Cr S - 6.1247514E+00 1.0000000 -Cr S - 2.6332895E+00 1.0000000 -Cr S - 1.2708482E+00 1.0000000 -Cr S - 5.6483576E-01 1.0000000 -Cr S - 1.2596809E-01 1.0000000 -Cr S - 6.2045607E-02 1.0000000 -Cr S - 2.8144313E-02 1.0000000 -Cr P - 6.3958782E+03 0.0001810 - 1.5151702E+03 0.0015894 - 4.9170539E+02 0.0088259 - 1.8728417E+02 0.0360689 - 7.8800346E+01 0.1118965 - 3.5396292E+01 0.2520224 - 1.6509279E+01 0.3808227 - 7.8947397E+00 0.3103522 - 3.7136414E+00 0.0879803 -Cr P - 5.1259313E+01 -0.0060542 - 1.7934933E+01 -0.0287618 - 3.5257174E+00 0.2908777 - 1.6339164E+00 0.6126753 - 7.3852414E-01 0.5012604 -Cr P - 3.0752368E-01 1.0000000 -Cr P - 1.3500000E-01 1.0000000 -Cr P - 5.9000000E-02 1.0000000 -Cr P - 2.6000000E-02 1.0000000 -Cr D - 1.1824986E+02 0.0021013 - 3.5193936E+01 0.0162123 - 1.3057816E+01 0.0655819 - 5.3485603E+00 0.1784960 - 2.3004234E+00 0.3137676 -Cr D - 9.8114328E-01 1.0000000 -Cr D - 4.0334183E-01 1.0000000 -Cr D - 1.5135590E-01 1.0000000 -Cr D - 6.0000000E-02 1.0000000 -Cr F - 3.7330000E+00 1.0000000 -Cr F - 1.1470000E+00 1.0000000 -Cr F - 3.6600000E-01 1.0000000 -Cr G - 2.6570000E+00 1.0000000 -Cr G - 7.1900000E-01 1.0000000 -Cr S - 9.3814376E-03 1.0000000 -Cr P - 8.6666667E-03 1.0000000 -END - -basis "Mn_ma-qzvpp" SPHERICAL -Mn S - 4.2893576E+06 0.0000079 - 6.3636100E+05 0.0000625 - 1.4363728E+05 0.0003323 - 4.0406345E+04 0.0014130 - 1.3104363E+04 0.0051561 - 4.7050664E+03 0.0166596 - 1.8257125E+03 0.0479081 - 7.5333816E+02 0.1199490 - 3.2647253E+02 0.2455030 - 1.4710301E+02 0.3582274 - 6.7987227E+01 0.2829576 -Mn S - 1.3007267E+03 0.0076025 - 4.0272028E+02 0.0743651 - 1.5438971E+02 0.3378047 - 6.6443385E+01 0.6277933 -Mn S - 3.0975316E+01 1.0000000 -Mn S - 1.4222981E+01 1.0000000 -Mn S - 6.7598265E+00 1.0000000 -Mn S - 2.9087083E+00 1.0000000 -Mn S - 1.3966508E+00 1.0000000 -Mn S - 6.1792624E-01 1.0000000 -Mn S - 1.3439484E-01 1.0000000 -Mn S - 6.5195054E-02 1.0000000 -Mn S - 2.9415714E-02 1.0000000 -Mn P - 6.4832630E+03 0.0002048 - 1.5567135E+03 0.0017526 - 5.0973925E+02 0.0095799 - 1.9528408E+02 0.0386814 - 8.2542548E+01 0.1183240 - 3.7212077E+01 0.2616846 - 1.7425804E+01 0.3840063 - 8.3691377E+00 0.2970417 - 3.9409000E+00 0.0782633 -Mn P - 5.7202741E+01 -0.0047749 - 2.0090936E+01 -0.0229897 - 3.9357554E+00 0.2319707 - 1.8181984E+00 0.4843520 - 8.1881535E-01 0.3915948 -Mn P - 3.4038359E-01 1.0000000 -Mn P - 1.5000000E-01 1.0000000 -Mn P - 6.3000000E-02 1.0000000 -Mn P - 2.7000000E-02 1.0000000 -Mn D - 2.0040255E+02 0.0008955 - 5.9898226E+01 0.0076258 - 2.2810570E+01 0.0345232 - 9.5874142E+00 0.1055268 - 4.2933711E+00 0.2257538 - 1.9537618E+00 0.3276653 -Mn D - 8.7378874E-01 1.0000000 -Mn D - 3.7597749E-01 1.0000000 -Mn D - 1.4811548E-01 1.0000000 -Mn D - 6.0000000E-02 1.0000000 -Mn F - 4.3530000E+00 1.0000000 -Mn F - 1.3260000E+00 1.0000000 -Mn F - 4.0800000E-01 1.0000000 -Mn F - 1.2550000E-01 1.0000000 -Mn G - 3.3160000E+00 1.0000000 -Mn G - 9.2900000E-01 1.0000000 -Mn S - 9.8052379E-03 1.0000000 -Mn P - 9.0000000E-03 1.0000000 -END - -basis "Fe_ma-qzvpp" SPHERICAL -Fe S - 4.3131544E+06 0.0000087 - 6.4587508E+05 0.0000674 - 1.4698188E+05 0.0003545 - 4.1630615E+04 0.0014948 - 1.3580620E+04 0.0054137 - 4.9020621E+03 0.0173625 - 1.9112901E+03 0.0495666 - 7.9199838E+02 0.1230909 - 3.4454799E+02 0.2493671 - 1.5578723E+02 0.3585841 - 7.2179380E+01 0.2773822 -Fe S - 1.4179125E+03 0.0074872 - 4.3923184E+02 0.0733376 - 1.6851007E+02 0.3338314 - 7.2776269E+01 0.6202252 -Fe S - 3.2752962E+01 1.0000000 -Fe S - 1.5434336E+01 1.0000000 -Fe S - 7.3639318E+00 1.0000000 -Fe S - 3.1698833E+00 1.0000000 -Fe S - 1.5243708E+00 1.0000000 -Fe S - 6.7496281E-01 1.0000000 -Fe S - 1.4718566E-01 1.0000000 -Fe S - 7.0082217E-02 1.0000000 -Fe S - 3.1208269E-02 1.0000000 -Fe P - 7.7090588E+03 0.0001771 - 1.8264666E+03 0.0015560 - 5.9284368E+02 0.0086630 - 2.2593763E+02 0.0355660 - 9.5164759E+01 0.1109885 - 4.2823132E+01 0.2517780 - 2.0036287E+01 0.3816691 - 9.6159346E+00 0.3096360 - 4.5393539E+00 0.0875583 -Fe P - 6.2997519E+01 -0.0050910 - 2.2262749E+01 -0.0245405 - 4.3900065E+00 0.2434561 - 2.0328914E+00 0.5078190 - 9.1592622E-01 0.4121490 -Fe P - 3.8036654E-01 1.0000000 -Fe P - 1.6000000E-01 1.0000000 -Fe P - 6.7000000E-02 1.0000000 -Fe P - 2.8000000E-02 1.0000000 -Fe D - 2.1833430E+02 0.0009370 - 6.5256293E+01 0.0080009 - 2.4866945E+01 0.0363053 - 1.0473399E+01 0.1105719 - 4.6947005E+00 0.2321959 - 2.1315983E+00 0.3292286 -Fe D - 9.4748005E-01 1.0000000 -Fe D - 4.0346489E-01 1.0000000 -Fe D - 1.5687415E-01 1.0000000 -Fe D - 6.2000000E-02 1.0000000 -Fe F - 5.1030000E+00 1.0000000 -Fe F - 1.5980000E+00 1.0000000 -Fe F - 5.0500000E-01 1.0000000 -Fe F - 1.5960000E-01 1.0000000 -Fe G - 3.9750000E+00 1.0000000 -Fe G - 1.1390000E+00 1.0000000 -Fe S - 1.0402756E-02 1.0000000 -Fe P - 9.3333333E-03 1.0000000 -END - -basis "Co_ma-qzvpp" SPHERICAL -Co S - 4.6582065E+06 0.0000087 - 6.9756087E+05 0.0000673 - 1.5875987E+05 0.0003540 - 4.4969099E+04 0.0014926 - 1.4670714E+04 0.0054053 - 5.2958947E+03 0.0173352 - 2.0650581E+03 0.0494866 - 8.5590628E+02 0.1228935 - 3.7248747E+02 0.2490323 - 1.6850577E+02 0.3583832 - 7.8128762E+01 0.2777797 -Co S - 1.5345150E+03 0.0074464 - 4.7552976E+02 0.0729936 - 1.8254837E+02 0.3324310 - 7.8916467E+01 0.6190049 -Co S - 3.5500866E+01 1.0000000 -Co S - 1.6790414E+01 1.0000000 -Co S - 8.0240233E+00 1.0000000 -Co S - 3.4571683E+00 1.0000000 -Co S - 1.6599835E+00 1.0000000 -Co S - 7.3380022E-01 1.0000000 -Co S - 1.5878613E-01 1.0000000 -Co S - 7.4535659E-02 1.0000000 -Co S - 3.2867352E-02 1.0000000 -Co P - 8.4254331E+03 0.0001749 - 1.9958758E+03 0.0015379 - 6.4776766E+02 0.0085752 - 2.4688261E+02 0.0352953 - 1.0400952E+02 0.1105001 - 4.6827478E+01 0.2516092 - 2.1934445E+01 0.3820900 - 1.0540500E+01 0.3094712 - 4.9820419E+00 0.0874369 -Co P - 6.9270787E+01 -0.0061172 - 2.4583978E+01 -0.0296550 - 4.8562259E+00 0.2916333 - 2.2480916E+00 0.6062941 - 1.0114286E+00 0.4905744 -Co P - 4.1919905E-01 1.0000000 -Co P - 1.7500000E-01 1.0000000 -Co P - 7.3000000E-02 1.0000000 -Co P - 3.0000000E-02 1.0000000 -Co D - 2.3758451E+02 0.0009759 - 7.1086896E+01 0.0083433 - 2.7119081E+01 0.0379585 - 1.1448239E+01 0.1152294 - 5.1391807E+00 0.2384347 - 2.3323492E+00 0.3320570 -Co D - 1.0338662E+00 1.0000000 -Co D - 4.3785146E-01 1.0000000 -Co D - 1.6895005E-01 1.0000000 -Co D - 6.6000000E-02 1.0000000 -Co F - 5.9750000E+00 1.0000000 -Co F - 1.9030000E+00 1.0000000 -Co F - 5.9400000E-01 1.0000000 -Co F - 1.8540000E-01 1.0000000 -Co G - 4.6350000E+00 1.0000000 -Co G - 1.3490000E+00 1.0000000 -Co S - 1.0955784E-02 1.0000000 -Co P - 1.0000000E-02 1.0000000 -END - -basis "Ni_ma-qzvpp" SPHERICAL -Ni S - 5.0376500E+06 0.0000086 - 7.5424639E+05 0.0000669 - 1.7164416E+05 0.0003519 - 4.8617230E+04 0.0014839 - 1.5860962E+04 0.0053736 - 5.7260019E+03 0.0172334 - 2.2329547E+03 0.0492115 - 9.2549649E+02 0.1223250 - 4.0275337E+02 0.2482925 - 1.8219423E+02 0.3582548 - 8.4494110E+01 0.2788187 -Ni S - 1.6780565E+03 0.0082463 - 5.1921358E+02 0.0815059 - 1.9895882E+02 0.3749573 - 8.5901181E+01 0.7084174 -Ni S - 3.8435760E+01 1.0000000 -Ni S - 1.8252349E+01 1.0000000 -Ni S - 8.7283617E+00 1.0000000 -Ni S - 3.7616246E+00 1.0000000 -Ni S - 1.8028217E+00 1.0000000 -Ni S - 7.9507141E-01 1.0000000 -Ni S - 1.7031720E-01 1.0000000 -Ni S - 7.8971236E-02 1.0000000 -Ni S - 3.4503487E-02 1.0000000 -Ni P - 9.1565701E+03 0.0001735 - 2.1690240E+03 0.0015257 - 7.0398919E+02 0.0085163 - 2.6836293E+02 0.0351175 - 1.1310289E+02 0.1102028 - 5.0955539E+01 0.2516260 - 2.3896708E+01 0.3824639 - 1.1498242E+01 0.3090723 - 5.4410908E+00 0.0871944 -Ni P - 7.5938561E+01 -0.0074636 - 2.7037350E+01 -0.0364534 - 5.3404687E+00 0.3563355 - 2.4700181E+00 0.7377412 - 1.1095029E+00 0.5943938 -Ni P - 4.5899767E-01 1.0000000 -Ni P - 1.8700000E-01 1.0000000 -Ni P - 7.6200000E-02 1.0000000 -Ni P - 3.1000000E-02 1.0000000 -Ni D - 2.5811131E+02 0.0023726 - 7.7254891E+01 0.0203301 - 2.9500240E+01 0.0927485 - 1.2477447E+01 0.2808228 - 5.6070455E+00 0.5739266 - 2.5427744E+00 0.7876606 -Ni D - 1.1238297E+00 1.0000000 -Ni D - 4.7361171E-01 1.0000000 -Ni D - 1.8161858E-01 1.0000000 -Ni D - 7.1000000E-02 1.0000000 -Ni F - 6.7580000E+00 1.0000000 -Ni F - 2.1740000E+00 1.0000000 -Ni F - 6.8100000E-01 1.0000000 -Ni F - 2.1300000E-01 1.0000000 -Ni G - 5.2940000E+00 1.0000000 -Ni G - 1.5580000E+00 1.0000000 -Ni S - 1.1501162E-02 1.0000000 -Ni P - 1.0333333E-02 1.0000000 -END - -basis "Cu_ma-qzvpp" SPHERICAL -Cu S - 5.0564679E+06 0.0000094 - 7.5945784E+05 0.0000723 - 1.7352488E+05 0.0003781 - 4.9327260E+04 0.0015870 - 1.6144150E+04 0.0057221 - 5.8445965E+03 0.0182684 - 2.2846813E+03 0.0518937 - 9.4888233E+02 0.1279619 - 4.1366215E+02 0.2562989 - 1.8738942E+02 0.3606442 - 8.6872772E+01 0.2683366 -Cu S - 1.7440598E+03 0.0088587 - 5.4093296E+02 0.0865228 - 2.0799736E+02 0.3893229 - 9.0475793E+01 0.6977720 -Cu S - 3.8869688E+01 1.0000000 -Cu S - 1.8974829E+01 1.0000000 -Cu S - 9.0953645E+00 1.0000000 -Cu S - 3.8330020E+00 1.0000000 -Cu S - 1.8198891E+00 1.0000000 -Cu S - 7.9068098E-01 1.0000000 -Cu S - 1.4914142E-01 1.0000000 -Cu S - 7.2448091E-02 1.0000000 -Cu S - 3.0959925E-02 1.0000000 -Cu P - 9.7204615E+03 0.0001783 - 2.3027557E+03 0.0015678 - 7.4748498E+02 0.0087470 - 2.8500133E+02 0.0360445 - 1.2015122E+02 0.1128721 - 5.4145261E+01 0.2564738 - 2.5406034E+01 0.3851292 - 1.2224331E+01 0.3031651 - 5.7638721E+00 0.0816772 -Cu P - 8.3210837E+01 -0.0063530 - 2.9694779E+01 -0.0313838 - 5.8248516E+00 0.3093004 - 2.6746181E+00 0.6358393 - 1.1841837E+00 0.5094605 -Cu P - 4.8043584E-01 1.0000000 -Cu P - 1.8700000E-01 1.0000000 -Cu P - 7.6200000E-02 1.0000000 -Cu P - 3.1000000E-02 1.0000000 -Cu D - 2.4954025E+02 0.0012433 - 7.4683915E+01 0.0104569 - 2.8392717E+01 0.0464512 - 1.1955968E+01 0.1354136 - 5.3210745E+00 0.2585290 - 2.3661189E+00 0.3316813 -Cu D - 1.0131864E+00 1.0000000 -Cu D - 4.0710036E-01 1.0000000 -Cu D - 1.4742541E-01 1.0000000 -Cu D - 7.1000000E-02 1.0000000 -Cu F - 6.9620000E+00 1.0000000 -Cu F - 2.2330000E+00 1.0000000 -Cu F - 7.0400000E-01 1.0000000 -Cu F - 2.4000000E-01 1.0000000 -Cu G - 5.9530000E+00 1.0000000 -Cu G - 1.7680000E+00 1.0000000 -Cu S - 1.0319975E-02 1.0000000 -Cu P - 1.0333333E-02 1.0000000 -END - -basis "Zn_ma-qzvpp" SPHERICAL -Zn S - 5.7423072E+06 0.0000087 - 8.6145079E+05 0.0000674 - 1.9634606E+05 0.0003535 - 5.5682871E+04 0.0014884 - 1.8183902E+04 0.0053841 - 6.5696448E+03 0.0172527 - 2.5635613E+03 0.0492387 - 1.0631147E+03 0.1223581 - 4.6289771E+02 0.2483539 - 2.0952821E+02 0.3583063 - 9.7240788E+01 0.2788026 -Zn S - 1.9292690E+03 0.0083077 - 5.9807122E+02 0.0818826 - 2.2969667E+02 0.3758806 - 9.9416819E+01 0.7106726 -Zn S - 4.4241101E+01 1.0000000 -Zn S - 2.1194367E+01 1.0000000 -Zn S - 1.0158732E+01 1.0000000 -Zn S - 4.3746176E+00 1.0000000 -Zn S - 2.0901489E+00 1.0000000 -Zn S - 9.1869136E-01 1.0000000 -Zn S - 1.9278661E-01 1.0000000 -Zn S - 8.7329915E-02 1.0000000 -Zn S - 3.7552217E-02 1.0000000 -Zn P - 1.0690445E+04 0.0001714 - 2.5323159E+03 0.0015088 - 8.2194295E+02 0.0084369 - 3.1342758E+02 0.0348981 - 1.3218314E+02 0.1099362 - 5.9620554E+01 0.2520728 - 2.8019489E+01 0.3832566 - 1.3511705E+01 0.3078709 - 6.4053711E+00 0.0864117 -Zn P - 8.9981132E+01 -0.0096263 - 3.2241767E+01 -0.0475094 - 6.3809449E+00 0.4583410 - 2.9477928E+00 0.9447380 - 1.3200855E+00 0.7592346 -Zn P - 5.4424674E-01 1.0000000 -Zn P - 2.5799972E-01 1.0000000 -Zn P - 9.2863192E-02 1.0000000 -Zn P - 3.4059341E-02 1.0000000 -Zn D - 3.0522299E+02 0.0027360 - 9.1468273E+01 0.0235852 - 3.4986986E+01 0.1085842 - 1.4849415E+01 0.3284359 - 6.6858546E+00 0.6618024 - 3.0309413E+00 0.8916534 -Zn D - 1.3355051E+00 1.0000000 -Zn D - 5.5883176E-01 1.0000000 -Zn D - 2.1180799E-01 1.0000000 -Zn D - 8.3000000E-02 1.0000000 -Zn F - 8.0200000E+00 1.0000000 -Zn F - 2.6140000E+00 1.0000000 -Zn F - 8.3600000E-01 1.0000000 -Zn F - 2.6730000E-01 1.0000000 -Zn G - 6.6130000E+00 1.0000000 -Zn G - 1.9780000E+00 1.0000000 -Zn S - 1.2517406E-02 1.0000000 -Zn P - 1.1353114E-02 1.0000000 -END - -basis "Ga_ma-qzvpp" SPHERICAL -Ga S - 6.6238020E+06 0.0000079 - 9.8790407E+05 0.0000618 - 2.2413206E+05 0.0003264 - 6.3315193E+04 0.0013810 - 2.0611313E+04 0.0050154 - 7.4291672E+03 0.0161309 - 2.8942072E+03 0.0462408 - 1.1989916E+03 0.1157910 - 5.2182004E+02 0.2383484 - 2.3627549E+02 0.3537426 - 1.0998396E+02 0.2905572 -Ga S - 2.1012587E+03 0.0083040 - 6.5097023E+02 0.0822541 - 2.5022438E+02 0.3802172 - 1.0817617E+02 0.7450359 -Ga S - 5.1057487E+01 1.0000000 -Ga S - 2.3647475E+01 1.0000000 -Ga S - 1.1361701E+01 1.0000000 -Ga S - 5.0178136E+00 1.0000000 -Ga S - 2.4102675E+00 1.0000000 -Ga S - 1.0741047E+00 1.0000000 -Ga S - 2.5745076E-01 1.0000000 -Ga S - 1.2175228E-01 1.0000000 -Ga S - 5.2360599E-02 1.0000000 -Ga P - 1.4711750E+04 0.0001113 - 3.4821452E+03 0.0009850 - 1.1302187E+03 0.0055854 - 4.3154093E+02 0.0236824 - 1.8241724E+02 0.0782116 - 8.2706754E+01 0.1950383 - 3.9228129E+01 0.3413199 - 1.9201980E+01 0.3571867 - 9.5056967E+00 0.1639596 -Ga P - 9.2615613E+01 -0.0858483 - 3.3750148E+01 -0.3943502 -Ga P - 7.3482283E+00 0.3794161 - 3.7813385E+00 0.7130629 - 2.3145183E+00 0.4321000 - 8.0346860E-01 0.2583812 -Ga P - 1.5423710E+00 1.0000000 -Ga P - 3.2910240E-01 1.0000000 -Ga P - 1.1834089E-01 1.0000000 -Ga P - 4.1627878E-02 1.0000000 -Ga D - 3.6349565E+02 0.0008740 - 1.0901750E+02 0.0076752 - 4.1866431E+01 0.0363890 - 1.7879280E+01 0.1132518 - 8.1201894E+00 0.2377088 - 3.7360611E+00 0.3330606 - 1.6826813E+00 0.3313061 -Ga D - 7.2655790E-01 1.0000000 -Ga D - 2.8498585E-01 1.0000000 -Ga D - 1.1200000E-01 1.0000000 -Ga F - 7.7947038E+00 1.0000000 -Ga F - 2.2956706E+00 1.0000000 -Ga F - 1.8100000E-01 1.0000000 -Ga F - 4.7100000E-01 1.0000000 -Ga G - 4.0320000E-01 1.0000000 -Ga S - 1.7453533E-02 1.0000000 -Ga P - 1.3875959E-02 1.0000000 -END - -basis "Ge_ma-qzvpp" SPHERICAL -Ge S - 7.2330560E+06 0.0000077 - 1.0828862E+06 0.0000596 - 2.4648147E+05 0.0003132 - 6.9862427E+04 0.0013194 - 2.2815810E+04 0.0047736 - 8.2465369E+03 0.0153193 - 3.2199367E+03 0.0439009 - 1.3365744E+03 0.1102857 - 5.8287738E+02 0.2291263 - 2.6459511E+02 0.3477926 - 1.2377823E+02 0.2996872 -Ge S - 2.3111056E+03 0.0075033 - 7.1627090E+02 0.0747784 - 2.7545331E+02 0.3509288 - 1.1893293E+02 0.7205599 -Ge S - 5.8435699E+01 1.0000000 -Ge S - 2.6261576E+01 1.0000000 -Ge S - 1.2664881E+01 1.0000000 -Ge S - 5.7269549E+00 1.0000000 -Ge S - 2.7555023E+00 1.0000000 -Ge S - 1.2432887E+00 1.0000000 -Ge S - 3.3107184E-01 1.0000000 -Ge S - 1.5964081E-01 1.0000000 -Ge S - 6.8463179E-02 1.0000000 -Ge P - 1.6555711E+04 0.0001020 - 3.9149904E+03 0.0009050 - 1.2694767E+03 0.0051558 - 4.8435438E+02 0.0220103 - 2.0464986E+02 0.0734348 - 9.2791032E+01 0.1860896 - 4.4055060E+01 0.3333098 - 2.1601320E+01 0.3622978 - 1.0732169E+01 0.1776519 -Ge P - 1.0088934E+02 -0.1114618 - 3.6640255E+01 -0.5232432 -Ge P - 8.0343224E+00 0.3148476 - 4.5613438E+00 0.3873774 - 3.1794882E+00 0.5003435 - 9.2612041E-01 0.2265671 -Ge P - 1.7977041E+00 1.0000000 -Ge P - 4.1386865E-01 1.0000000 -Ge P - 1.5830799E-01 1.0000000 -Ge P - 5.7877036E-02 1.0000000 -Ge D - 4.2099566E+02 0.0007821 - 1.2636210E+02 0.0069560 - 4.8661474E+01 0.0337122 - 2.0880326E+01 0.1071729 - 9.5418229E+00 0.2316103 - 4.4353654E+00 0.3339095 - 2.0285422E+00 0.3372068 -Ge D - 8.9484935E-01 1.0000000 -Ge D - 3.5786074E-01 1.0000000 -Ge D - 1.4000000E-01 1.0000000 -Ge F - 8.9425329E+00 1.0000000 -Ge F - 2.6920313E+00 1.0000000 -Ge F - 5.4920000E-01 1.0000000 -Ge F - 2.1900000E-01 1.0000000 -Ge G - 4.6810000E-01 1.0000000 -Ge S - 2.2821060E-02 1.0000000 -Ge P - 1.9292345E-02 1.0000000 -END - -basis "As_ma-qzvpp" SPHERICAL -As S - 8.2174826E+06 0.0000071 - 1.2305004E+06 0.0000549 - 2.8022587E+05 0.0002881 - 7.9482509E+04 0.0012130 - 2.5963783E+04 0.0043915 - 9.3814010E+03 0.0141254 - 3.6604912E+03 0.0406579 - 1.5182356E+03 0.1030038 - 6.6180099E+02 0.2173008 - 3.0058642E+02 0.3399575 - 1.4111137E+02 0.3108863 -As S - 2.5770871E+03 0.0070753 - 7.9807872E+02 0.0713836 - 3.0657575E+02 0.3428702 - 1.3227559E+02 0.7436140 -As S - 6.7448702E+01 1.0000000 -As S - 2.9209180E+01 1.0000000 -As S - 1.4156509E+01 1.0000000 -As S - 6.5561507E+00 1.0000000 -As S - 3.1392847E+00 1.0000000 -As S - 1.4294631E+00 1.0000000 -As S - 4.1103391E-01 1.0000000 -As S - 2.0032453E-01 1.0000000 -As S - 8.5669929E-02 1.0000000 -As P - 2.5198504E+04 0.0000548 - 5.9725601E+03 0.0004857 - 1.9419123E+03 0.0027908 - 7.4359381E+02 0.0122015 - 3.1563828E+02 0.0426663 - 1.4396879E+02 0.1187092 - 6.9068683E+01 0.2490941 - 3.4254306E+01 0.3606136 - 1.7371747E+01 0.2939224 - 8.7634556E+00 0.0978291 -As P - 2.2849025E+02 -0.0024900 - 8.6313555E+01 -0.0194825 - 3.6751366E+01 -0.0614951 - 8.5365149E+00 0.4725807 - 4.1935129E+00 1.0236065 -As P - 2.0464980E+00 1.0000000 -As P - 9.8000000E-01 1.0000000 -As P - 4.0534341E-01 1.0000000 -As P - 1.6655070E-01 1.0000000 -As P - 6.5981706E-02 1.0000000 -As D - 4.7932600E+02 0.0007172 - 1.4396065E+02 0.0064419 - 5.5548909E+01 0.0317765 - 2.3927581E+01 0.1027625 - 1.0988194E+01 0.2271095 - 5.1489356E+00 0.3347747 - 2.3836811E+00 0.3417599 -As D - 1.0688205E+00 1.0000000 -As D - 4.3305694E-01 1.0000000 -As D - 1.7000000E-01 1.0000000 -As F - 1.0181097E+01 1.0000000 -As F - 3.1280705E+00 1.0000000 -As F - 2.6400000E-01 1.0000000 -As F - 6.4400000E-01 1.0000000 -As G - 5.4650000E-01 1.0000000 -As S - 2.8556643E-02 1.0000000 -As P - 2.1993902E-02 1.0000000 -END - -basis "Se_ma-qzvpp" SPHERICAL -Se S - 9.5204468E+06 0.0000063 - 1.4249841E+06 0.0000493 - 3.2412758E+05 0.0002592 - 9.1774877E+04 0.0010943 - 2.9932726E+04 0.0039706 - 1.0804618E+04 0.0128012 - 4.2140135E+03 0.0369804 - 1.7478117E+03 0.0944613 - 7.6212161E+02 0.2027471 - 3.4645604E+02 0.3287896 - 1.6311569E+02 0.3230025 -Se S - 2.6145153E+03 0.0079114 - 8.1868553E+02 0.0771877 - 3.1863399E+02 0.3567206 - 1.3904844E+02 0.7584675 -Se S - 7.8348735E+01 1.0000000 -Se S - 3.1704291E+01 1.0000000 -Se S - 1.5505859E+01 1.0000000 -Se S - 7.3227424E+00 1.0000000 -Se S - 3.4969484E+00 1.0000000 -Se S - 1.6121546E+00 1.0000000 -Se S - 4.9587159E-01 1.0000000 -Se S - 2.4092138E-01 1.0000000 -Se S - 1.0231739E-01 1.0000000 -Se P - 2.5360216E+04 0.0000605 - 5.9937897E+03 0.0005399 - 1.9430742E+03 0.0031130 - 7.4235316E+02 0.0135997 - 3.1462115E+02 0.0472990 - 1.4334748E+02 0.1298149 - 6.8673618E+01 0.2656998 - 3.4013554E+01 0.3672320 - 1.7198100E+01 0.2747836 - 8.5830330E+00 0.0792562 -Se P - 2.3658209E+02 -0.0012272 - 9.0576183E+01 -0.0092585 - 3.9086689E+01 -0.0284287 - 9.3084344E+00 0.2120110 - 4.6169923E+00 0.4711759 -Se P - 2.2653478E+00 1.0000000 -Se P - 1.0800000E+00 1.0000000 -Se P - 4.7939329E-01 1.0000000 -Se P - 1.9619984E-01 1.0000000 -Se P - 7.6256339E-02 1.0000000 -Se D - 5.3948700E+02 0.0006672 - 1.6213394E+02 0.0060399 - 6.2661796E+01 0.0302387 - 2.7077273E+01 0.0992679 - 1.2483004E+01 0.2235804 - 5.8864623E+00 0.3357468 - 2.7519131E+00 0.3455486 -Se D - 1.2500770E+00 1.0000000 -Se D - 5.1172842E-01 1.0000000 -Se D - 2.0000000E-01 1.0000000 -Se F - 1.1333392E+01 1.0000000 -Se F - 3.5185506E+00 1.0000000 -Se F - 2.8400000E-01 1.0000000 -Se F - 7.0970000E-01 1.0000000 -Se G - 5.7300000E-01 1.0000000 -Se S - 3.4105798E-02 1.0000000 -Se P - 2.5418780E-02 1.0000000 -END - -basis "Br_ma-qzvpp" SPHERICAL -Br S - 1.0629044E+07 0.0000059 - 1.5919183E+06 0.0000461 - 3.6233398E+05 0.0002424 - 1.0264311E+05 0.0010231 - 3.3489847E+04 0.0037122 - 1.2091247E+04 0.0119781 - 4.7161909E+03 0.0346827 - 1.9561598E+03 0.0890683 - 8.5308596E+02 0.1933012 - 3.8796634E+02 0.3207114 - 1.8285157E+02 0.3299680 -Br S - 3.2404086E+03 0.0065905 - 1.0004632E+03 0.0684396 - 3.8337302E+02 0.3449548 - 1.6603930E+02 0.8231554 -Br S - 8.7919907E+01 1.0000000 -Br S - 3.5675840E+01 1.0000000 -Br S - 1.7543658E+01 1.0000000 -Br S - 8.4473660E+00 1.0000000 -Br S - 3.9666181E+00 1.0000000 -Br S - 1.8356816E+00 1.0000000 -Br S - 5.9084779E-01 1.0000000 -Br S - 2.8863218E-01 1.0000000 -Br S - 1.2153381E-01 1.0000000 -Br P - 2.6566477E+04 0.0000621 - 6.2905089E+03 0.0005513 - 2.0433178E+03 0.0031680 - 7.8167221E+02 0.0138166 - 3.3151079E+02 0.0480185 - 1.5109199E+02 0.1316202 - 7.2395278E+01 0.2686005 - 3.5869511E+01 0.3682739 - 1.8139906E+01 0.2710861 - 9.0466689E+00 0.0762153 -Br P - 2.5371822E+02 -0.0013729 - 9.7250818E+01 -0.0103938 - 4.2034898E+01 -0.0322042 - 9.9685674E+00 0.2422477 - 4.9395855E+00 0.5355787 -Br P - 2.4382845E+00 1.0000000 -Br P - 1.1800000E+00 1.0000000 -Br P - 5.1047565E-01 1.0000000 -Br P - 2.1215852E-01 1.0000000 -Br P - 8.3943605E-02 1.0000000 -Br D - 6.0144434E+02 0.0006278 - 1.8085719E+02 0.0057205 - 6.9986806E+01 0.0290025 - 3.0324710E+01 0.0964470 - 1.4027909E+01 0.2206583 - 6.6511702E+00 0.3365764 - 3.1354168E+00 0.3487204 -Br D - 1.4393592E+00 1.0000000 -Br D - 5.9350441E-01 1.0000000 -Br D - 2.3000000E-01 1.0000000 -Br F - 1.2703062E+01 1.0000000 -Br F - 4.0083456E+00 1.0000000 -Br F - 3.4070000E-01 1.0000000 -Br F - 8.2570000E-01 1.0000000 -Br G - 6.4910000E-01 1.0000000 -Br S - 4.0511268E-02 1.0000000 -Br P - 2.7981202E-02 1.0000000 -END - -basis "Kr_ma-qzvpp" SPHERICAL -Kr S - 1.1713823E+07 0.0000057 - 1.7552534E+06 0.0000442 - 3.9971742E+05 0.0002323 - 1.1328579E+05 0.0009797 - 3.6977205E+04 0.0035538 - 1.3355037E+04 0.0114687 - 5.2109013E+03 0.0332416 - 2.1621137E+03 0.0856207 - 9.4329291E+02 0.1870877 - 4.2920724E+02 0.3149758 - 2.0240721E+02 0.3340619 -Kr S - 3.2604986E+03 0.0073092 - 1.0111070E+03 0.0740404 - 3.9244359E+02 0.3541496 - 1.7321702E+02 0.8018829 -Kr S - 9.6619988E+01 1.0000000 -Kr S - 3.8158285E+01 1.0000000 -Kr S - 1.8959518E+01 1.0000000 -Kr S - 9.2505996E+00 1.0000000 -Kr S - 4.3486518E+00 1.0000000 -Kr S - 2.0380324E+00 1.0000000 -Kr S - 6.9110153E-01 1.0000000 -Kr S - 3.3506065E-01 1.0000000 -Kr S - 1.4074441E-01 1.0000000 -Kr P - 2.8609336E+04 0.0000605 - 6.7731236E+03 0.0005379 - 2.1998011E+03 0.0030935 - 8.4150202E+02 0.0135143 - 3.5692110E+02 0.0470901 - 1.6271174E+02 0.1296037 - 7.8004265E+01 0.2660744 - 3.8682580E+01 0.3677585 - 1.9589159E+01 0.2740690 - 9.7990863E+00 0.0787734 -Kr P - 2.6137787E+02 -0.0016397 - 1.0009932E+02 -0.0120348 - 4.4012139E+01 -0.0348915 - 1.0854011E+01 0.2521265 - 5.4351930E+00 0.5740078 -Kr P - 2.7062806E+00 1.0000000 -Kr P - 1.3195633E+00 1.0000000 -Kr P - 5.8004456E-01 1.0000000 -Kr P - 2.4329976E-01 1.0000000 -Kr P - 9.6823725E-02 1.0000000 -Kr D - 6.6535057E+02 0.0005959 - 2.0017995E+02 0.0054594 - 7.7545086E+01 0.0279810 - 3.3677854E+01 0.0941192 - 1.5624928E+01 0.2182522 - 7.4427867E+00 0.3373997 - 3.5336074E+00 0.3514142 -Kr D - 1.6363725E+00 1.0000000 -Kr D - 6.7845685E-01 1.0000000 -Kr D - 2.7000000E-01 1.0000000 -Kr F - 1.4180117E+01 1.0000000 -Kr F - 4.5393184E+00 1.0000000 -Kr F - 4.1300000E-01 1.0000000 -Kr F - 9.5570000E-01 1.0000000 -Kr G - 7.3950000E-01 1.0000000 -Kr S - 4.6914804E-02 1.0000000 -Kr P - 3.2274575E-02 1.0000000 -END - -basis "Rb_ma-qzvpp" SPHERICAL -Rb S - 7.4744618E+00 0.2699939 - 6.7296181E+00 -0.4262499 -Rb S - 2.7822883E+00 1.0000000 -Rb S - 5.3494545E-01 1.0000000 -Rb S - 2.2522959E-01 1.0000000 -Rb S - 5.0765580E-02 1.0000000 -Rb S - 2.6940282E-02 1.0000000 -Rb S - 1.3051395E-02 1.0000000 -Rb P - 5.9998961E+00 0.0545685 - 3.2040785E+00 -0.2644779 - 8.6991980E-01 0.5003351 - 4.4104170E-01 0.7524345 -Rb P - 2.2139898E-01 1.0000000 -Rb P - 1.0679040E-01 1.0000000 -Rb P - 3.3292659E-02 1.0000000 -Rb P - 1.2847004E-02 1.0000000 -Rb D - 4.6530655E+00 -0.0011653 - 4.4914034E-01 0.1558430 -Rb D - 1.0089577E-01 1.0000000 -Rb D - 2.7432281E-02 1.0000000 -Rb D - 9.5353626E-03 1.0000000 -Rb F - 7.6580000E-02 1.0000000 -Rb F - 4.8744000E-01 1.0000000 -Rb F - 1.1844800E+00 1.0000000 -Rb S - 4.3504652E-03 1.0000000 -Rb P - 4.2823346E-03 1.0000000 -END - -basis "Sr_ma-qzvpp" SPHERICAL -Sr S - 1.1000000E+01 -0.2615703 - 9.9000000E+00 0.3644667 -Sr S - 2.8771178E+00 1.0000000 -Sr S - 6.3364988E-01 1.0000000 -Sr S - 2.8588740E-01 1.0000000 -Sr S - 6.1938541E-02 1.0000000 -Sr S - 3.1237519E-02 1.0000000 -Sr S - 1.6266139E-02 1.0000000 -Sr P - 7.6233500E+00 0.0715484 - 3.6643075E+00 -0.4423226 - 9.7809648E-01 0.5569078 - 7.7815253E-01 0.6343735 -Sr P - 4.0666317E-01 1.0000000 -Sr P - 1.8725456E-01 1.0000000 -Sr P - 5.6304594E-02 1.0000000 -Sr P - 2.1826702E-02 1.0000000 -Sr D - 4.3003648E+00 -0.0043568 - 8.4876552E-01 0.1317648 -Sr D - 2.9200562E-01 1.0000000 -Sr D - 9.4733991E-02 1.0000000 -Sr D - 3.0479894E-02 1.0000000 -Sr F - 1.0940000E-01 1.0000000 -Sr F - 5.4080000E-01 1.0000000 -Sr F - 1.3460000E+00 1.0000000 -Sr S - 5.4220464E-03 1.0000000 -Sr P - 7.2755672E-03 1.0000000 -END - -basis "Y_ma-qzvpp" SPHERICAL -Y S - 1.2000000E+01 -0.2744587 - 1.0800000E+01 0.3799547 -Y S - 3.1007372E+00 1.0000000 -Y S - 7.4155428E-01 1.0000000 -Y S - 3.4176776E-01 1.0000000 -Y S - 7.9428797E-02 1.0000000 -Y S - 4.3308337E-02 1.0000000 -Y S - 2.1593225E-02 1.0000000 -Y P - 8.0336135E+00 0.0730417 - 4.0181723E+00 -0.4161044 - 1.1052106E+00 0.5545190 - 8.3219317E-01 0.6230720 -Y P - 4.4762677E-01 1.0000000 -Y P - 2.0523347E-01 1.0000000 -Y P - 5.5045562E-02 1.0000000 -Y P - 2.2603027E-02 1.0000000 -Y D - 1.3755105E+01 0.0023831 - 3.9629909E+00 -0.0250680 - 1.3427450E+00 0.2234899 - 6.2579248E-01 0.5523793 -Y D - 2.7632364E-01 1.0000000 -Y D - 1.1706988E-01 1.0000000 -Y D - 4.6601501E-02 1.0000000 -Y F - 7.6291000E-01 1.0000000 -Y F - 2.6515000E-01 1.0000000 -Y F - 9.2150000E-02 1.0000000 -Y G - 3.0250000E-01 1.0000000 -Y G - 1.1474000E-01 1.0000000 -Y S - 7.1977416E-03 1.0000000 -Y P - 7.5343425E-03 1.0000000 -END - -basis "Zr_ma-qzvpp" SPHERICAL -Zr S - 1.3000000E+01 0.3021905 - 1.1750000E+01 -0.4114506 -Zr S - 3.3679085E+00 1.0000000 -Zr S - 8.3813257E-01 1.0000000 -Zr S - 3.9094082E-01 1.0000000 -Zr S - 1.2165104E-01 1.0000000 -Zr S - 6.8995924E-02 1.0000000 -Zr S - 2.8131941E-02 1.0000000 -Zr P - 8.6639962E+00 0.0737740 - 4.4109566E+00 -0.4002275 - 1.2360134E+00 0.5494723 - 8.7445821E-01 0.6193772 -Zr P - 4.7713888E-01 1.0000000 -Zr P - 2.1764845E-01 1.0000000 -Zr P - 5.7837164E-02 1.0000000 -Zr P - 2.0242457E-02 1.0000000 -Zr D - 1.4106536E+01 0.0029286 - 5.0597472E+00 -0.0196801 - 1.4340490E+00 0.2476391 - 6.5933129E-01 0.5357274 -Zr D - 2.8894952E-01 1.0000000 -Zr D - 1.2160732E-01 1.0000000 -Zr D - 4.8470078E-02 1.0000000 -Zr F - 1.1417100E+00 1.0000000 -Zr F - 3.9261000E-01 1.0000000 -Zr F - 1.3501000E-01 1.0000000 -Zr G - 5.3073000E-01 1.0000000 -Zr G - 1.8969000E-01 1.0000000 -Zr S - 9.3773138E-03 1.0000000 -Zr P - 6.7474855E-03 1.0000000 -END - -basis "Nb_ma-qzvpp" SPHERICAL -Nb S - 1.3500000E+01 -0.3241061 - 1.2200000E+01 0.4477333 -Nb S - 3.7169274E+00 1.0000000 -Nb S - 9.0652488E-01 1.0000000 -Nb S - 4.1577606E-01 1.0000000 -Nb S - 1.1042511E-01 1.0000000 -Nb S - 6.2821821E-02 1.0000000 -Nb S - 2.8016290E-02 1.0000000 -Nb P - 9.3098092E+00 0.0737055 - 4.8178683E+00 -0.3823446 - 1.3632838E+00 0.5498782 - 9.0647526E-01 0.6193104 -Nb P - 5.0089563E-01 1.0000000 -Nb P - 2.2793279E-01 1.0000000 -Nb P - 6.0000000E-02 1.0000000 -Nb P - 2.0600000E-02 1.0000000 -Nb D - 1.7364404E+01 0.0026414 - 5.3680386E+00 -0.0208064 - 1.6586089E+00 0.2455564 - 7.8121461E-01 0.5365150 -Nb D - 3.4874235E-01 1.0000000 -Nb D - 1.4844541E-01 1.0000000 -Nb D - 5.9334919E-02 1.0000000 -Nb F - 1.5360500E+00 1.0000000 -Nb F - 5.2270000E-01 1.0000000 -Nb F - 1.7787000E-01 1.0000000 -Nb G - 7.8318000E-01 1.0000000 -Nb G - 2.6464000E-01 1.0000000 -Nb S - 9.3387633E-03 1.0000000 -Nb P - 6.8666667E-03 1.0000000 -END - -basis "Mo_ma-qzvpp" SPHERICAL -Mo S - 1.5000000E+01 0.0570829 - 1.3500000E+01 -0.6682480 - 1.2571764E+01 0.7552115 -Mo S - 4.1304342E+00 1.0000000 -Mo S - 9.6478113E-01 1.0000000 -Mo S - 4.3736649E-01 1.0000000 -Mo S - 1.1318606E-01 1.0000000 -Mo S - 5.7579424E-02 1.0000000 -Mo S - 2.7018151E-02 1.0000000 -Mo P - 9.1087343E+00 0.1019213 - 5.3495477E+00 -0.3846028 - 1.4870197E+00 0.5345713 - 9.0585474E-01 0.6172412 -Mo P - 5.0141240E-01 1.0000000 -Mo P - 2.3286318E-01 1.0000000 -Mo P - 6.2000000E-02 1.0000000 -Mo P - 2.1000000E-02 1.0000000 -Mo D - 1.7215377E+01 0.0030147 - 5.8496917E+00 -0.0289238 - 1.8232967E+00 0.2539864 - 8.6970233E-01 0.5272560 -Mo D - 3.9461698E-01 1.0000000 -Mo D - 1.7084141E-01 1.0000000 -Mo D - 6.9272820E-02 1.0000000 -Mo F - 1.9462500E+00 1.0000000 -Mo F - 6.5545000E-01 1.0000000 -Mo F - 2.2074000E-01 1.0000000 -Mo G - 1.0598000E+00 1.0000000 -Mo G - 3.3958000E-01 1.0000000 -Mo S - 9.0060505E-03 1.0000000 -Mo P - 7.0000000E-03 1.0000000 -END - -basis "Tc_ma-qzvpp" SPHERICAL -Tc S - 1.5000000E+01 -0.3134922 - 1.3500000E+01 0.4479362 - 7.1022525E+00 0.0200518 -Tc S - 4.4415995E+00 1.0000000 -Tc S - 1.0660128E+00 1.0000000 -Tc S - 4.8568560E-01 1.0000000 -Tc S - 1.2654965E-01 1.0000000 -Tc S - 6.6997954E-02 1.0000000 -Tc S - 2.9822105E-02 1.0000000 -Tc P - 1.0298030E+01 0.0838672 - 5.7213793E+00 -0.3624696 - 1.6296064E+00 0.5364946 - 9.7528623E-01 0.6183721 -Tc P - 5.3997626E-01 1.0000000 -Tc P - 2.5172025E-01 1.0000000 -Tc P - 6.4000000E-02 1.0000000 -Tc P - 2.1500000E-02 1.0000000 -Tc D - 1.8617708E+01 0.0027057 - 5.8369804E+00 -0.0359686 - 2.0921979E+00 0.2133485 - 1.0148117E+00 0.4571397 -Tc D - 4.6154215E-01 1.0000000 -Tc D - 1.9795071E-01 1.0000000 -Tc D - 7.8619872E-02 1.0000000 -Tc F - 2.3724000E+00 1.0000000 -Tc F - 7.9080000E-01 1.0000000 -Tc F - 2.6360000E-01 1.0000000 -Tc F - 8.7870000E-02 1.0000000 -Tc G - 1.3606500E+00 1.0000000 -Tc G - 4.1453000E-01 1.0000000 -Tc S - 9.9407016E-03 1.0000000 -Tc P - 7.1666667E-03 1.0000000 -END - -basis "Ru_ma-qzvpp" SPHERICAL -Ru S - 1.5000000E+01 0.4020571 - 1.3500000E+01 -0.5941717 - 7.2130869E+00 0.1254103 -Ru S - 4.5405901E+00 1.0000000 -Ru S - 1.1904974E+00 1.0000000 -Ru S - 5.4307532E-01 1.0000000 -Ru S - 1.3700563E-01 1.0000000 -Ru S - 7.3396375E-02 1.0000000 -Ru S - 3.1250715E-02 1.0000000 -Ru P - 1.1388100E+01 0.0558715 - 6.1591006E+00 -0.2580845 - 1.7320431E+00 0.4292427 - 1.0194857E+00 0.4331335 -Ru P - 5.8131419E-01 1.0000000 -Ru P - 2.7290530E-01 1.0000000 -Ru P - 6.6000000E-02 1.0000000 -Ru P - 2.2000000E-02 1.0000000 -Ru D - 1.8598248E+01 0.0031557 - 6.7883774E+00 -0.0345511 - 2.2470798E+00 0.2170857 - 1.0884195E+00 0.4283414 -Ru D - 4.9787893E-01 1.0000000 -Ru D - 2.1481968E-01 1.0000000 -Ru D - 8.5666751E-02 1.0000000 -Ru F - 2.8246600E+00 1.0000000 -Ru F - 9.4314000E-01 1.0000000 -Ru F - 3.1491000E-01 1.0000000 -Ru F - 1.0515000E-01 1.0000000 -Ru G - 1.7089400E+00 1.0000000 -Ru G - 5.3873000E-01 1.0000000 -Ru S - 1.0416905E-02 1.0000000 -Ru P - 7.3333333E-03 1.0000000 -END - -basis "Rh_ma-qzvpp" SPHERICAL -Rh S - 1.5000000E+01 0.5025806 - 1.3500000E+01 -0.7643328 - 7.4051116E+00 0.3114529 -Rh S - 4.5131696E+00 1.0000000 -Rh S - 1.3235977E+00 1.0000000 -Rh S - 6.0954145E-01 1.0000000 -Rh S - 1.8907193E-01 1.0000000 -Rh S - 8.9080451E-02 1.0000000 -Rh S - 3.4131568E-02 1.0000000 -Rh P - 1.1839425E+01 0.0597874 - 6.6953653E+00 -0.2474345 - 1.8333616E+00 0.4298700 - 1.0267932E+00 0.4254731 -Rh P - 5.8071767E-01 1.0000000 -Rh P - 2.7907753E-01 1.0000000 -Rh P - 6.7108955E-02 1.0000000 -Rh P - 2.2101542E-02 1.0000000 -Rh D - 2.6341167E+01 0.0020623 - 7.8709463E+00 -0.0172393 - 2.5989971E+00 0.1728484 - 1.2613436E+00 0.3628210 -Rh D - 5.7578408E-01 1.0000000 -Rh D - 2.4725175E-01 1.0000000 -Rh D - 9.7531210E-02 1.0000000 -Rh F - 3.2739100E+00 1.0000000 -Rh F - 1.0949900E+00 1.0000000 -Rh F - 3.6623000E-01 1.0000000 -Rh F - 1.2249000E-01 1.0000000 -Rh G - 2.0298900E+00 1.0000000 -Rh G - 6.6294000E-01 1.0000000 -Rh S - 1.1377189E-02 1.0000000 -Rh P - 7.3671807E-03 1.0000000 -END - -basis "Pd_ma-qzvpp" SPHERICAL -Pd S - 1.5262399E+01 0.4414573 - 1.3721983E+01 -0.7029301 - 4.8448286E+00 0.3609539 -Pd S - 8.7309327E+00 1.0000000 -Pd S - 1.4357564E+00 1.0000000 -Pd S - 6.6088434E-01 1.0000000 -Pd S - 2.0897213E-01 1.0000000 -Pd S - 9.1936736E-02 1.0000000 -Pd S - 3.4733480E-02 1.0000000 -Pd P - 1.2585237E+01 0.0600020 - 7.2058105E+00 -0.2402218 - 1.9558706E+00 0.4342494 - 1.0534419E+00 0.4208444 -Pd P - 5.9809390E-01 1.0000000 -Pd P - 3.0362411E-01 1.0000000 -Pd P - 8.8000000E-02 1.0000000 -Pd P - 3.0000000E-02 1.0000000 -Pd D - 2.8840986E+01 0.0021131 - 8.4584163E+00 -0.0179132 - 2.8648942E+00 0.1716551 - 1.3966489E+00 0.3614925 -Pd D - 6.3921677E-01 1.0000000 -Pd D - 2.7502320E-01 1.0000000 -Pd D - 1.0829940E-01 1.0000000 -Pd F - 3.7200000E+00 1.0000000 -Pd F - 1.2462900E+00 1.0000000 -Pd F - 4.1754000E-01 1.0000000 -Pd F - 1.3989000E-01 1.0000000 -Pd G - 2.3234500E+00 1.0000000 -Pd G - 7.8715000E-01 1.0000000 -Pd S - 1.1577827E-02 1.0000000 -Pd P - 1.0000000E-02 1.0000000 -END - -basis "Ag_ma-qzvpp" SPHERICAL -Ag S - 2.5650898E+02 0.0007322 - 1.9000000E+01 -0.1470698 - 1.4129750E+01 0.4791488 - 9.4840600E+00 -0.2693080 -Ag S - 5.5812683E+00 1.0000000 -Ag S - 1.4763753E+00 1.0000000 -Ag S - 6.6184584E-01 1.0000000 -Ag S - 1.5382172E-01 1.0000000 -Ag S - 7.9534249E-02 1.0000000 -Ag S - 3.2408625E-02 1.0000000 -Ag P - 1.3350390E+01 0.0624792 - 7.7163302E+00 -0.2439869 - 2.0864535E+00 0.4543976 - 1.0577806E+00 0.4760749 -Ag P - 5.2564428E-01 1.0000000 -Ag P - 2.3694909E-01 1.0000000 -Ag P - 6.6457980E-02 1.0000000 -Ag P - 2.1864839E-02 1.0000000 -Ag D - 3.2147961E+01 0.0034565 - 9.0323725E+00 -0.0281353 - 3.1673541E+00 0.2699949 - 1.5519381E+00 0.5766677 -Ag D - 7.1310284E-01 1.0000000 -Ag D - 3.0749742E-01 1.0000000 -Ag D - 1.2094304E-01 1.0000000 -Ag F - 4.1631100E+00 1.0000000 -Ag F - 1.3971100E+00 1.0000000 -Ag F - 4.6886000E-01 1.0000000 -Ag F - 1.5735000E-01 1.0000000 -Ag G - 2.5896000E+00 1.0000000 -Ag G - 9.1135000E-01 1.0000000 -Ag S - 1.0802875E-02 1.0000000 -Ag P - 7.2882798E-03 1.0000000 -END - -basis "Cd_ma-qzvpp" SPHERICAL -Cd S - 2.6930016E+02 0.0006269 - 1.8554269E+01 -0.4345662 - 1.6729943E+01 0.6604307 - 1.1768547E+01 -0.1179351 -Cd S - 6.1816604E+00 1.0000000 -Cd S - 1.5775744E+00 1.0000000 -Cd S - 7.1857981E-01 1.0000000 -Cd S - 1.6433138E-01 1.0000000 -Cd S - 7.6794159E-02 1.0000000 -Cd S - 3.4377200E-02 1.0000000 -Cd P - 1.4107678E+01 0.0703073 - 8.2750041E+00 -0.2647482 - 2.2507338E+00 0.4749485 - 1.1914970E+00 0.4632702 -Cd P - 6.6041258E-01 1.0000000 -Cd P - 3.3804404E-01 1.0000000 -Cd P - 9.6004038E-02 1.0000000 -Cd P - 3.3681030E-02 1.0000000 -Cd D - 3.5689193E+01 0.0044456 - 9.3407972E+00 -0.0391854 - 3.5922659E+00 0.3123597 - 1.7980677E+00 0.7116374 -Cd D - 8.4830058E-01 1.0000000 -Cd D - 3.7846493E-01 1.0000000 -Cd D - 1.5420102E-01 1.0000000 -Cd F - 4.7689900E+00 1.0000000 -Cd F - 1.5981300E+00 1.0000000 -Cd F - 5.3555000E-01 1.0000000 -Cd F - 1.7947000E-01 1.0000000 -Cd G - 2.9414200E+00 1.0000000 -Cd G - 1.0371000E+00 1.0000000 -Cd S - 1.1459067E-02 1.0000000 -Cd P - 1.1227010E-02 1.0000000 -END - -basis "In_ma-qzvpp" SPHERICAL -In S - 8.9318400E+03 0.0000190 - 1.3522200E+03 0.0001310 - 3.0339300E+02 0.0004780 - 4.5122900E+01 0.0117080 - 2.8182200E+01 -0.0873300 - 1.7604800E+01 0.2595770 - 6.9405800E+00 -0.6284710 - 4.3337700E+00 -0.1587180 - 1.9868400E+00 0.6744040 -In S - 2.0245544E+01 0.0296503 - 1.1072298E+01 -0.1474537 - 2.4929239E+00 0.5323206 -In S - 1.0438672E+00 1.0000000 -In S - 5.3244484E-01 1.0000000 -In S - 2.1211307E-01 1.0000000 -In S - 9.5475197E-02 1.0000000 -In S - 4.2357645E-02 1.0000000 -In P - 1.2923300E+02 0.0002790 - 2.9628400E+01 -0.0061710 - 1.8521100E+01 0.0469120 - 8.2853600E+00 -0.2399040 - 2.4993900E+00 0.4298110 - 1.3221600E+00 0.4861010 - 6.8870700E-01 0.2220370 -In P - 1.3248633E+01 -0.0182030 - 3.0240161E+00 0.3147694 - 1.0805448E+00 0.7191965 -In P - 3.3353582E-01 1.0000000 -In P - 1.5403760E-01 1.0000000 -In P - 6.5770425E-02 1.0000000 -In P - 2.7642180E-02 1.0000000 -In D - 1.3181132E+02 0.0002228 - 3.7030876E+01 0.0019331 - 1.1378665E+01 -0.0178703 - 6.4488212E+00 0.0229534 - 3.4878752E+00 0.1753675 - 1.9912338E+00 0.2928883 - 1.1306610E+00 0.3101896 - 6.3074843E-01 0.2424765 -In D - 3.3856464E-01 1.0000000 -In D - 1.7026199E-01 1.0000000 -In D - 6.9200000E-02 1.0000000 -In F - 3.9210000E-01 1.0000000 -In F - 1.5600000E-01 1.0000000 -In F - 1.3983200E+00 1.0000000 -In F - 4.1949600E+00 1.0000000 -In G - 3.4190000E-01 1.0000000 -In S - 1.4119215E-02 1.0000000 -In P - 9.2140601E-03 1.0000000 -END - -basis "Sn_ma-qzvpp" SPHERICAL -Sn S - 1.1606900E+04 0.0000290 - 1.7548000E+03 0.0002060 - 3.9717800E+02 0.0008070 - 9.0299000E+01 0.0024710 - 3.1489000E+01 -0.0400250 - 1.9668500E+01 0.1631520 - 7.0675900E+00 -0.5569830 - 4.4149000E+00 -0.1699320 - 2.1635600E+00 0.6510280 -Sn S - 2.0197961E+01 0.0223939 - 1.0880108E+01 -0.1433076 - 2.7745387E+00 0.5327853 -Sn S - 1.1440978E+00 1.0000000 -Sn S - 5.8550056E-01 1.0000000 -Sn S - 2.5317090E-01 1.0000000 -Sn S - 1.1599462E-01 1.0000000 -Sn S - 5.2233584E-02 1.0000000 -Sn P - 1.9549500E+02 0.0002580 - 1.8256300E+01 0.0443410 - 1.1409400E+01 -0.1091420 - 6.9056700E+00 -0.1386060 - 2.9820600E+00 0.3437430 - 1.6084300E+00 0.5182710 - 8.3176700E-01 0.2787060 -Sn P - 1.3304066E+01 -0.0206948 - 3.4193504E+00 0.3365459 - 1.2382900E+00 0.7139776 -Sn P - 3.9265300E-01 1.0000000 -Sn P - 1.9313060E-01 1.0000000 -Sn P - 8.6443519E-02 1.0000000 -Sn P - 3.7350685E-02 1.0000000 -Sn D - 1.4382134E+02 0.0002617 - 4.1039941E+01 0.0021562 - 1.1508999E+01 -0.0247713 - 8.4312613E+00 0.0290222 - 4.0180001E+00 0.1617134 - 2.3122022E+00 0.2921352 - 1.3168563E+00 0.3224104 - 7.3729127E-01 0.2462943 -Sn D - 4.0109473E-01 1.0000000 -Sn D - 2.0593355E-01 1.0000000 -Sn D - 8.6600000E-02 1.0000000 -Sn F - 4.3150000E-01 1.0000000 -Sn F - 1.7720000E-01 1.0000000 -Sn F - 1.5915400E+00 1.0000000 -Sn F - 4.7988894E+00 1.0000000 -Sn G - 3.7740000E-01 1.0000000 -Sn S - 1.7411195E-02 1.0000000 -Sn P - 1.2450228E-02 1.0000000 -END - -basis "Sb_ma-qzvpp" SPHERICAL -Sb S - 1.2339317E+04 0.0000385 - 1.8547043E+03 0.0002770 - 4.1844442E+02 0.0011162 - 9.6965111E+01 0.0028828 - 2.8537960E+01 -0.0605564 - 1.7862907E+01 0.2798884 - 8.4541755E+00 -0.5474848 - 5.2813981E+00 -0.3033629 - 2.3194619E+00 0.6809328 -Sb S - 2.5336267E+01 0.0224144 - 1.2477043E+01 -0.1473781 - 3.0723143E+00 0.5327847 -Sb S - 1.2167512E+00 1.0000000 -Sb S - 6.0174775E-01 1.0000000 -Sb S - 2.8323936E-01 1.0000000 -Sb S - 1.3221766E-01 1.0000000 -Sb S - 6.0986719E-02 1.0000000 -Sb P - 1.6289300E+02 0.0003750 - 3.0399600E+01 -0.0047980 - 1.9000400E+01 0.0547310 - 9.3225600E+00 -0.2552840 - 3.0166800E+00 0.3453770 - 1.8621900E+00 0.4048330 - 1.1033100E+00 0.3259220 -Sb P - 1.2665326E+01 -0.0206948 - 3.3473443E+00 0.2687841 - 1.1722159E+00 0.7259052 -Sb P - 5.8886745E-01 1.0000000 -Sb P - 2.5014250E-01 1.0000000 -Sb P - 1.1120161E-01 1.0000000 -Sb P - 4.8206685E-02 1.0000000 -Sb D - 1.4261790E+02 0.0003469 - 4.0920334E+01 0.0027418 - 1.0854521E+01 -0.0338474 - 8.3926458E+00 0.0427540 - 4.1806878E+00 0.1654510 - 2.5346474E+00 0.2682198 - 1.5175456E+00 0.3148208 - 8.6799626E-01 0.2548591 -Sb D - 4.7323071E-01 1.0000000 -Sb D - 2.4111763E-01 1.0000000 -Sb D - 1.0080000E-01 1.0000000 -Sb F - 4.8490000E-01 1.0000000 -Sb F - 2.0490000E-01 1.0000000 -Sb F - 1.7880600E+00 1.0000000 -Sb F - 5.6265581E+00 1.0000000 -Sb G - 4.2340000E-01 1.0000000 -Sb S - 2.0328906E-02 1.0000000 -Sb P - 1.6068895E-02 1.0000000 -END - -basis "Te_ma-qzvpp" SPHERICAL -Te S - 1.5746300E+04 0.0000540 - 2.3692500E+03 0.0003980 - 5.3586000E+02 0.0016620 - 1.4188500E+02 0.0036360 - 2.7819700E+01 -0.0584270 - 1.7387900E+01 0.3665200 - 1.0865600E+01 -0.3975890 - 6.5688500E+00 -0.5191750 - 2.4013900E+00 0.6876520 -Te S - 2.9383253E+01 0.0300798 - 1.5946408E+01 -0.1363163 - 3.6679903E+00 0.5346757 -Te S - 1.2865442E+00 1.0000000 -Te S - 6.3533595E-01 1.0000000 -Te S - 2.9807786E-01 1.0000000 -Te S - 1.4061249E-01 1.0000000 -Te S - 6.5660656E-02 1.0000000 -Te P - 7.5022200E+02 0.0000520 - 1.6396100E+02 0.0004100 - 1.6922700E+01 0.0833870 - 1.0575500E+01 -0.2682120 - 5.7046200E+00 -0.0229320 - 2.9802200E+00 0.4955480 - 1.5197000E+00 0.5145220 -Te P - 1.3925457E+01 -0.0213368 - 4.2323767E+00 0.2243396 - 1.4547631E+00 0.7319853 -Te P - 7.5528784E-01 1.0000000 -Te P - 3.1829451E-01 1.0000000 -Te P - 1.3721831E-01 1.0000000 -Te P - 5.7099171E-02 1.0000000 -Te D - 1.4630727E+02 0.0004382 - 4.2243859E+01 0.0033559 - 9.9155378E+00 -0.1115719 - 8.9949644E+00 0.1326957 - 4.1376628E+00 0.2157404 - 2.3659339E+00 0.3258368 - 1.3736142E+00 0.3068592 - 7.9846379E-01 0.1944524 -Te D - 4.5685175E-01 1.0000000 -Te D - 2.5022748E-01 1.0000000 -Te D - 1.1560000E-01 1.0000000 -Te F - 5.1840000E-01 1.0000000 -Te F - 2.1350000E-01 1.0000000 -Te F - 1.9347800E+00 1.0000000 -Te F - 5.8043400E+00 1.0000000 -Te G - 4.2940000E-01 1.0000000 -Te S - 2.1886885E-02 1.0000000 -Te P - 1.9033057E-02 1.0000000 -END - -basis "I_ma-qzvpp" SPHERICAL -I S - 1.6788400E+04 0.0000410 - 2.5266400E+03 0.0003030 - 5.7198400E+02 0.0012470 - 1.5043400E+02 0.0026590 - 2.9540500E+01 -0.0531900 - 1.8457100E+01 0.3400960 - 1.1528600E+01 -0.3523550 - 7.0828900E+00 -0.5413850 - 2.5040500E+00 0.7157490 -I S - 2.5058618E+01 0.0408978 - 1.5621979E+01 -0.1426967 - 3.3536325E+00 0.5291632 -I S - 1.3540145E+00 1.0000000 -I S - 6.7430473E-01 1.0000000 -I S - 3.2727137E-01 1.0000000 -I S - 1.5749364E-01 1.0000000 -I S - 7.4377728E-02 1.0000000 -I P - 6.5627400E+02 0.0000910 - 1.4923200E+02 0.0006130 - 1.9015300E+01 0.0599230 - 1.0737800E+01 -0.2492580 - 6.4420800E+00 -0.0043750 - 3.0920300E+00 0.5139990 - 1.5787400E+00 0.5072130 -I P - 1.5660512E+01 -0.0221438 - 4.9250670E+00 0.2351806 - 1.6692320E+00 0.7315393 -I P - 7.7817898E-01 1.0000000 -I P - 3.5608844E-01 1.0000000 -I P - 1.5493243E-01 1.0000000 -I P - 6.4666212E-02 1.0000000 -I D - 3.1822408E+02 0.0001095 - 9.5810227E+01 0.0009192 - 3.5322295E+01 0.0047917 - 1.3107448E+01 -0.0162805 - 6.2949153E+00 0.0908896 - 3.6826101E+00 0.2748354 - 2.0858951E+00 0.3606790 - 1.1644342E+00 0.2838400 -I D - 6.3180613E-01 1.0000000 -I D - 3.2215085E-01 1.0000000 -I D - 1.3490000E-01 1.0000000 -I F - 5.8780000E-01 1.0000000 -I F - 2.5000000E-01 1.0000000 -I F - 2.1780000E+00 1.0000000 -I F - 6.4253614E+00 1.0000000 -I G - 4.7390000E-01 1.0000000 -I S - 2.4792576E-02 1.0000000 -I P - 2.1555404E-02 1.0000000 -END - -basis "Xe_ma-qzvpp" SPHERICAL -Xe S - 1.8774300E+04 0.0000680 - 2.8248100E+03 0.0005010 - 6.4008800E+02 0.0020970 - 1.7261600E+02 0.0044930 - 2.9516900E+01 -0.0471510 - 1.8444800E+01 0.3740330 - 1.1523800E+01 -0.5128260 - 6.6189000E+00 -0.4786240 - 2.9955200E+00 0.5964710 -Xe S - 2.7052172E+01 0.1118961 - 2.0940622E+01 -0.2405542 - 6.0024591E+00 0.5145208 -Xe S - 1.6532587E+00 1.0000000 -Xe S - 8.7553889E-01 1.0000000 -Xe S - 4.1033617E-01 1.0000000 -Xe S - 1.9493586E-01 1.0000000 -Xe S - 9.0171093E-02 1.0000000 -Xe P - 6.1333100E+02 0.0001380 - 1.4171000E+02 0.0008530 - 2.0310600E+01 0.0550240 - 1.1033100E+01 -0.2529880 - 6.8951300E+00 0.0097460 - 3.2416600E+00 0.5267970 - 1.6653500E+00 0.5018320 -Xe P - 1.8388908E+01 -0.0245144 - 6.1139045E+00 0.2526567 - 1.8729816E+00 0.7293833 -Xe P - 8.2004666E-01 1.0000000 -Xe P - 3.9552648E-01 1.0000000 -Xe P - 1.7445510E-01 1.0000000 -Xe P - 7.3389993E-02 1.0000000 -Xe D - 3.1566107E+02 0.0001424 - 9.5553874E+01 0.0011708 - 3.5451236E+01 0.0058783 - 1.3153211E+01 -0.0167642 - 6.3847330E+00 0.1155842 - 3.6968166E+00 0.3037592 - 2.0976070E+00 0.3603773 - 1.1951247E+00 0.2481343 -Xe D - 6.8431725E-01 1.0000000 -Xe D - 3.7710480E-01 1.0000000 -Xe D - 1.6760000E-01 1.0000000 -Xe F - 6.6190000E-01 1.0000000 -Xe F - 2.9790000E-01 1.0000000 -Xe F - 2.4323000E+00 1.0000000 -Xe F - 7.2077392E+00 1.0000000 -Xe G - 5.2780000E-01 1.0000000 -Xe S - 3.0057031E-02 1.0000000 -Xe P - 2.4463331E-02 1.0000000 -END - -basis "Cs_ma-qzvpp" SPHERICAL -Cs S - 5.8684830E+00 0.1290663 - 4.3741039E+00 -0.3438045 - 1.7951201E+00 0.6993735 -Cs S - 3.7816941E-01 1.0000000 -Cs S - 1.6624693E-01 1.0000000 -Cs S - 2.7763176E-02 1.0000000 -Cs S - 1.6113006E-02 1.0000000 -Cs S - 1.0996109E-02 1.0000000 -Cs P - 4.2749776E+00 0.0455953 - 1.9639316E+00 -0.2503113 - 4.7666322E-01 0.5566011 -Cs P - 2.1736719E-01 1.0000000 -Cs P - 9.7276294E-02 1.0000000 -Cs P - 2.6770518E-02 1.0000000 -Cs P - 1.0845412E-02 1.0000000 -Cs D - 2.0091044E+00 -0.0034453 - 3.5778351E-01 0.2268660 -Cs D - 1.1070568E-01 1.0000000 -Cs D - 3.3216215E-02 1.0000000 -Cs D - 1.1409381E-02 1.0000000 -Cs F - 7.0000000E-02 1.0000000 -Cs F - 3.4933000E-01 1.0000000 -Cs F - 8.4693000E-01 1.0000000 -Cs S - 3.6653696E-03 1.0000000 -Cs P - 3.6151374E-03 1.0000000 -END - -basis "Ba_ma-qzvpp" SPHERICAL -Ba S - 5.7000000E+00 1.3292982 - 5.2043612E+00 -1.7367497 -Ba S - 2.1475437E+00 1.0000000 -Ba S - 4.1033661E-01 1.0000000 -Ba S - 1.8393533E-01 1.0000000 -Ba S - 7.2521217E-02 1.0000000 -Ba S - 3.4526335E-02 1.0000000 -Ba S - 1.6157892E-02 1.0000000 -Ba P - 5.6000000E+00 0.5138503 - 5.1104879E+00 -0.7052924 - 2.5006545E+00 0.4282233 - 5.1947995E-01 -0.5712598 -Ba P - 2.4536995E-01 1.0000000 -Ba P - 1.1256057E-01 1.0000000 -Ba P - 3.4917622E-02 1.0000000 -Ba P - 1.6320066E-02 1.0000000 -Ba D - 2.7000000E+00 0.1437207 - 2.3460741E+00 -0.1956535 - 3.9553543E-01 0.2996306 -Ba D - 1.2967936E-01 1.0000000 -Ba D - 4.0463067E-02 1.0000000 -Ba F - 8.7880000E-02 1.0000000 -Ba F - 3.6590000E-01 1.0000000 -Ba F - 8.7310000E-01 1.0000000 -Ba S - 5.3859640E-03 1.0000000 -Ba P - 5.4400219E-03 1.0000000 -END - -basis "La_ma-qzvpp" SPHERICAL -La S - 2.6077272E+01 0.0023199 - 5.7127838E+00 -0.2978772 - 4.4057848E+00 0.7002272 -La S - 2.1315326E+00 1.0000000 -La S - 4.9385809E-01 1.0000000 -La S - 2.3595688E-01 1.0000000 -La S - 6.3593490E-02 1.0000000 -La S - 3.1545395E-02 1.0000000 -La S - 1.5777655E-02 1.0000000 -La P - 6.0000000E+00 -0.0113980 - 3.6808192E+00 0.1467504 - 2.3265462E+00 -0.3558182 - 6.4342630E-01 0.4583496 -La P - 3.3584282E-01 1.0000000 -La P - 1.6519052E-01 1.0000000 -La P - 5.6715972E-02 1.0000000 -La P - 2.2100825E-02 1.0000000 -La D - 1.2000000E+00 -0.3580348 - 1.0239524E+00 0.4048373 - 3.7508490E-01 0.3764964 -La D - 1.7161940E-01 1.0000000 -La D - 7.8780423E-02 1.0000000 -La D - 3.5000048E-02 1.0000000 -La F - 6.5580000E-01 1.0000000 -La F - 2.5683000E-01 1.0000000 -La F - 1.0058000E-01 1.0000000 -La G - 3.3218000E-01 1.0000000 -La G - 1.3538000E-01 1.0000000 -La S - 5.2592184E-03 1.0000000 -La P - 7.3669416E-03 1.0000000 -END - -basis "Ce_ma-qzvpp" SPHERICAL -Ce S - 1.7184979E+05 0.0000014 - 2.5914633E+04 0.0000125 - 6.0522889E+03 0.0000469 - 1.6779296E+03 0.0002681 - 5.5823807E+02 0.0003455 - 1.6461473E+02 0.0023438 -Ce S - 3.5766725E+01 1.0000000 -Ce S - 2.4718526E+01 1.0000000 -Ce S - 1.2178336E+01 1.0000000 -Ce S - 2.9724445E+00 1.0000000 -Ce S - 1.5372971E+00 1.0000000 -Ce S - 6.6596907E-01 1.0000000 -Ce S - 3.0207586E-01 1.0000000 -Ce S - 7.5509807E-02 1.0000000 -Ce S - 3.9293302E-02 1.0000000 -Ce S - 1.6476593E-02 1.0000000 -Ce P - 3.7859600E+03 0.0000054 - 1.0370312E+03 0.0000661 - 3.6205106E+02 0.0001700 - 1.2643025E+02 0.0011842 - 3.1945337E+01 -0.0720851 - 2.7731995E+01 0.1455418 - 1.2868416E+01 -0.3439367 - 7.4424644E+00 0.8443283 - 3.7758149E+00 0.6048545 -Ce P - 2.0117640E+01 0.0872529 - 1.1746761E+01 -0.2754018 -Ce P - 7.4414519E+00 1.0000000 -Ce P - 1.9466560E+00 1.0000000 -Ce P - 8.9760942E-01 1.0000000 -Ce P - 4.3115880E-01 1.0000000 -Ce P - 1.9644893E-01 1.0000000 -Ce P - 6.7000000E-02 1.0000000 -Ce P - 3.0000000E-02 1.0000000 -Ce D - 5.8349490E+02 0.0000514 - 1.7265273E+02 0.0003414 - 8.1034652E+01 0.0012874 - 2.5794017E+01 0.0327032 - 1.9282414E+01 -0.0672584 - 5.8682533E+00 0.3181760 -Ce D - 2.9553123E+00 1.0000000 -Ce D - 1.4218777E+00 1.0000000 -Ce D - 5.9870682E-01 1.0000000 -Ce D - 2.2659352E-01 1.0000000 -Ce D - 7.7067181E-02 1.0000000 -Ce F - 1.4770956E+02 0.0022109 - 5.1341400E+01 0.0297350 - 2.2778149E+01 0.1338476 - 1.1017851E+01 0.2984431 - 5.6372338E+00 0.4984818 - 2.9619891E+00 0.6250440 -Ce F - 1.5059959E+00 1.0000000 -Ce F - 7.1613746E-01 1.0000000 -Ce F - 3.2658877E-01 1.0000000 -Ce F - 1.3555739E-01 1.0000000 -Ce G - 1.9451800E+01 0.0021990 - 8.6013000E+00 0.0374280 - 3.8049000E+00 0.0303780 - 1.6176000E+00 0.3556640 -Ce G - 6.3640000E-01 1.0000000 -Ce G - 2.1640000E-01 1.0000000 -Ce H - 1.2000000E+00 1.0000000 -Ce S - 5.4921976E-03 1.0000000 -Ce P - 1.0000000E-02 1.0000000 -END - -basis "Pr_ma-qzvpp" SPHERICAL -Pr S - 1.7187836E+05 0.0000024 - 2.5919313E+04 0.0000210 - 6.0430464E+03 0.0000820 - 1.6863772E+03 0.0004336 - 5.5708179E+02 0.0006876 - 1.7326962E+02 0.0028193 -Pr S - 3.7508684E+01 1.0000000 -Pr S - 2.5608334E+01 1.0000000 -Pr S - 1.2761542E+01 1.0000000 -Pr S - 3.1513711E+00 1.0000000 -Pr S - 1.6380689E+00 1.0000000 -Pr S - 6.9424991E-01 1.0000000 -Pr S - 3.1393019E-01 1.0000000 -Pr S - 7.5158843E-02 1.0000000 -Pr S - 3.9097150E-02 1.0000000 -Pr S - 1.5986384E-02 1.0000000 -Pr P - 3.7862449E+03 0.0000099 - 1.0376260E+03 0.0000921 - 3.6155334E+02 0.0002968 - 1.2720648E+02 0.0016597 - 3.2715092E+01 -0.0502726 - 2.8054311E+01 0.1179135 - 1.3070424E+01 -0.3401196 - 7.4431255E+00 0.1209490 - 3.7849423E+00 0.6245294 -Pr P - 2.4161348E+01 0.0646035 - 1.1607939E+01 -0.2591926 - 7.6265006E+00 -0.0816956 -Pr P - 1.9449461E+00 1.0000000 -Pr P - 8.9713301E-01 1.0000000 -Pr P - 4.2876710E-01 1.0000000 -Pr P - 1.9620466E-01 1.0000000 -Pr P - 6.7000000E-02 1.0000000 -Pr P - 3.0000000E-02 1.0000000 -Pr D - 6.0497646E+02 0.0000576 - 1.7612719E+02 0.0006636 - 7.8533828E+01 0.0009695 - 4.1783873E+01 0.0071906 - 1.4529399E+01 -0.0435478 - 6.7887748E+00 0.2726414 -Pr D - 3.3674123E+00 1.0000000 -Pr D - 1.5954621E+00 1.0000000 -Pr D - 6.7274523E-01 1.0000000 -Pr D - 2.4808232E-01 1.0000000 -Pr D - 8.2279537E-02 1.0000000 -Pr F - 1.5760713E+02 0.0021597 - 5.8754841E+01 0.0233895 - 2.7220518E+01 0.1131226 - 1.3336410E+01 0.2780709 - 6.6891249E+00 0.5083973 - 3.3698769E+00 0.6755107 -Pr F - 1.6945270E+00 1.0000000 -Pr F - 8.3728687E-01 1.0000000 -Pr F - 3.9821524E-01 1.0000000 -Pr F - 1.7174854E-01 1.0000000 -Pr G - 1.9873100E+01 0.0058380 - 8.9102000E+00 0.0432480 - 3.9977000E+00 0.0722690 - 1.7285000E+00 0.3478340 -Pr G - 6.9360000E-01 1.0000000 -Pr G - 2.4180000E-01 1.0000000 -Pr H - 1.4000000E+00 1.0000000 -Pr S - 5.3287945E-03 1.0000000 -Pr P - 1.0000000E-02 1.0000000 -END - -basis "Nd_ma-qzvpp" SPHERICAL -Nd S - 1.7186072E+05 0.0000046 - 2.5925918E+04 0.0000384 - 6.0160986E+03 0.0001636 - 1.7028785E+03 0.0007559 - 5.5581991E+02 0.0014405 - 1.8545671E+02 0.0038749 -Nd S - 4.0387765E+01 1.0000000 -Nd S - 2.6419475E+01 1.0000000 -Nd S - 1.3166099E+01 1.0000000 -Nd S - 3.4442717E+00 1.0000000 -Nd S - 1.8593114E+00 1.0000000 -Nd S - 7.3734049E-01 1.0000000 -Nd S - 3.3516603E-01 1.0000000 -Nd S - 7.6102074E-02 1.0000000 -Nd S - 3.7665453E-02 1.0000000 -Nd S - 1.5403095E-02 1.0000000 -Nd P - 3.7861487E+03 0.0000163 - 1.0394322E+03 0.0001333 - 3.6078475E+02 0.0004919 - 1.2805333E+02 0.0023662 - 3.3613552E+01 -0.0285862 - 2.8430204E+01 0.0887579 - 1.3207453E+01 -0.3316409 - 7.4494413E+00 0.1625642 - 3.7965194E+00 0.6305542 -Nd P - 2.7205212E+01 0.0516159 - 1.1989543E+01 -0.2325545 - 7.4580176E+00 -0.1014718 -Nd P - 1.9452689E+00 1.0000000 -Nd P - 8.9684659E-01 1.0000000 -Nd P - 4.2075595E-01 1.0000000 -Nd P - 1.8940145E-01 1.0000000 -Nd P - 6.7000000E-02 1.0000000 -Nd P - 3.0000000E-02 1.0000000 -Nd D - 5.9971962E+02 0.0000873 - 1.8649201E+02 0.0008162 - 7.8459243E+01 0.0016080 - 4.5079409E+01 0.0081295 - 1.2096127E+01 -0.0515053 - 7.2614876E+00 0.3013394 -Nd D - 3.5030250E+00 1.0000000 -Nd D - 1.6774414E+00 1.0000000 -Nd D - 7.4667541E-01 1.0000000 -Nd D - 2.3403896E-01 1.0000000 -Nd D - 7.7755688E-02 1.0000000 -Nd F - 1.5712918E+02 0.0026375 - 5.8663876E+01 0.0269481 - 2.7234219E+01 0.1294863 - 1.3305862E+01 0.3070074 - 6.7268800E+00 0.5306021 - 3.3797928E+00 0.6997793 -Nd F - 1.6770057E+00 1.0000000 -Nd F - 8.3613710E-01 1.0000000 -Nd F - 4.0537424E-01 1.0000000 -Nd F - 1.7130586E-01 1.0000000 -Nd G - 2.0170000E+01 0.0103580 - 9.0999000E+00 0.0586190 - 4.1085000E+00 0.1144350 - 1.7914000E+00 0.4114890 -Nd G - 7.2580000E-01 1.0000000 -Nd G - 2.5620000E-01 1.0000000 -Nd H - 1.6000000E+00 1.0000000 -Nd S - 5.1343649E-03 1.0000000 -Nd P - 1.0000000E-02 1.0000000 -END - -basis "Pm_ma-qzvpp" SPHERICAL -Pm S - 1.7185715E+05 0.0000093 - 2.5926774E+04 0.0000725 - 6.0145503E+03 0.0003408 - 1.7042977E+03 0.0013939 - 5.5362270E+02 0.0031432 - 1.8636065E+02 0.0059539 -Pm S - 4.0979327E+01 1.0000000 -Pm S - 2.6943620E+01 1.0000000 -Pm S - 1.3920657E+01 1.0000000 -Pm S - 3.5125058E+00 1.0000000 -Pm S - 1.8577816E+00 1.0000000 -Pm S - 7.3977801E-01 1.0000000 -Pm S - 3.3486572E-01 1.0000000 -Pm S - 7.6278739E-02 1.0000000 -Pm S - 3.7612602E-02 1.0000000 -Pm S - 1.5384156E-02 1.0000000 -Pm P - 3.7858366E+03 0.0000188 - 1.0406230E+03 0.0000583 - 3.5972533E+02 0.0005320 - 1.2949743E+02 0.0010683 - 3.3998828E+01 0.0055300 - 2.8652863E+01 0.0151209 - 1.3632479E+01 -0.1458145 - 7.4715376E+00 0.1174878 - 3.8117016E+00 0.3699068 -Pm P - 2.7458309E+01 0.0532913 - 1.2656920E+01 -0.2283245 - 7.4770689E+00 -0.0714011 -Pm P - 1.9400892E+00 1.0000000 -Pm P - 8.9762577E-01 1.0000000 -Pm P - 4.1905960E-01 1.0000000 -Pm P - 1.8823218E-01 1.0000000 -Pm P - 6.7000000E-02 1.0000000 -Pm P - 3.0000000E-02 1.0000000 -Pm D - 5.9574009E+02 0.0001120 - 1.9309696E+02 0.0010970 - 8.0046899E+01 0.0031080 - 4.1801970E+01 0.0119025 - 9.2841222E+00 -0.0000483 - 6.5618796E+00 0.3531302 -Pm D - 3.1767952E+00 1.0000000 -Pm D - 1.4787694E+00 1.0000000 -Pm D - 5.9578037E-01 1.0000000 -Pm D - 2.2208073E-01 1.0000000 -Pm D - 7.5915004E-02 1.0000000 -Pm F - 1.5781345E+02 0.0031557 - 5.8276131E+01 0.0332493 - 2.7355506E+01 0.1435308 - 1.3394670E+01 0.3363199 - 6.7682756E+00 0.5541246 - 3.3641992E+00 0.7349262 -Pm F - 1.6780795E+00 1.0000000 -Pm F - 8.3825579E-01 1.0000000 -Pm F - 4.0765542E-01 1.0000000 -Pm F - 1.7542717E-01 1.0000000 -Pm G - 2.0494900E+01 0.0119510 - 9.3103000E+00 0.0561730 - 4.2351000E+00 0.1183800 - 1.8604000E+00 0.3390650 -Pm G - 7.5850000E-01 1.0000000 -Pm G - 2.6920000E-01 1.0000000 -Pm H - 1.8000000E+00 1.0000000 -Pm S - 5.1280522E-03 1.0000000 -Pm P - 1.0000000E-02 1.0000000 -END - -basis "Sm_ma-qzvpp" SPHERICAL -Sm S - 1.7185623E+05 0.0000317 - 2.5929375E+04 0.0002447 - 6.0124448E+03 0.0011839 - 1.7066814E+03 0.0045810 - 5.5187956E+02 0.0113713 - 1.8730529E+02 0.0165139 -Sm S - 4.1322643E+01 1.0000000 -Sm S - 2.7203169E+01 1.0000000 -Sm S - 1.4476915E+01 1.0000000 -Sm S - 3.5984106E+00 1.0000000 -Sm S - 1.8529381E+00 1.0000000 -Sm S - 7.4432558E-01 1.0000000 -Sm S - 3.3461767E-01 1.0000000 -Sm S - 7.6305944E-02 1.0000000 -Sm S - 3.7600575E-02 1.0000000 -Sm S - 1.5383903E-02 1.0000000 -Sm P - 3.7865610E+03 0.0000401 - 1.0419553E+03 0.0001826 - 3.5924564E+02 0.0012149 - 1.3034275E+02 0.0031089 - 3.4579510E+01 0.0231342 - 2.8758372E+01 0.0246856 - 1.3753271E+01 -0.3084434 - 7.4845402E+00 0.2835952 - 3.7945569E+00 0.6478393 -Sm P - 2.9129412E+01 0.0533155 - 1.3169109E+01 -0.2436689 -Sm P - 8.0256579E+00 1.0000000 -Sm P - 1.9197648E+00 1.0000000 -Sm P - 8.9358122E-01 1.0000000 -Sm P - 4.1278930E-01 1.0000000 -Sm P - 1.8302723E-01 1.0000000 -Sm P - 6.7000000E-02 1.0000000 -Sm P - 3.0000000E-02 1.0000000 -Sm D - 5.9590046E+02 0.0001665 - 1.9402046E+02 0.0012801 - 8.2125868E+01 0.0051291 - 3.6941432E+01 0.0180769 - 9.3511641E+00 0.0805821 - 5.9914726E+00 0.3426979 -Sm D - 3.0847646E+00 1.0000000 -Sm D - 1.4757523E+00 1.0000000 -Sm D - 6.1945198E-01 1.0000000 -Sm D - 2.2050238E-01 1.0000000 -Sm D - 7.5903176E-02 1.0000000 -Sm F - 1.5813348E+02 0.0033625 - 5.8144649E+01 0.0343324 - 2.7363077E+01 0.1420438 - 1.3558383E+01 0.3180666 - 6.7214526E+00 0.5343573 - 3.3444430E+00 0.6255074 -Sm F - 1.6835555E+00 1.0000000 -Sm F - 8.3986806E-01 1.0000000 -Sm F - 4.0452337E-01 1.0000000 -Sm F - 1.7520269E-01 1.0000000 -Sm G - 2.0623400E+01 0.0164050 - 9.3855000E+00 0.0675510 - 4.2790000E+00 0.1454720 - 1.8883000E+00 0.3532230 -Sm G - 7.7480000E-01 1.0000000 -Sm G - 2.7760000E-01 1.0000000 -Sm H - 2.0000000E+00 1.0000000 -Sm S - 5.1279675E-03 1.0000000 -Sm P - 1.0000000E-02 1.0000000 -END - -basis "Eu_ma-qzvpp" SPHERICAL -Eu S - 1.7170353E+05 0.0000318 - 2.5966106E+04 0.0002457 - 5.9302498E+03 0.0012146 - 1.7195689E+03 0.0043401 - 5.6500399E+02 0.0109605 - 1.9129177E+02 0.0151518 -Eu S - 4.3504036E+01 1.0000000 -Eu S - 2.9057543E+01 1.0000000 -Eu S - 1.5074759E+01 1.0000000 -Eu S - 3.7902973E+00 1.0000000 -Eu S - 1.9535100E+00 1.0000000 -Eu S - 7.7115623E-01 1.0000000 -Eu S - 3.4486410E-01 1.0000000 -Eu S - 7.7328980E-02 1.0000000 -Eu S - 3.7255496E-02 1.0000000 -Eu S - 1.5015258E-02 1.0000000 -Eu P - 3.7857622E+03 0.0000477 - 1.0432239E+03 0.0003331 - 3.5966994E+02 0.0014372 - 1.3023690E+02 0.0054768 - 3.4669966E+01 0.0231508 - 2.8890692E+01 0.0246155 - 1.3798615E+01 -0.3081876 - 7.5409236E+00 0.2868841 - 3.7688038E+00 0.6486775 -Eu P - 2.8234618E+01 0.0517633 - 1.2907975E+01 -0.2359943 - 7.5328604E+00 -0.0302380 -Eu P - 1.8972535E+00 1.0000000 -Eu P - 8.8152066E-01 1.0000000 -Eu P - 4.0987847E-01 1.0000000 -Eu P - 1.8076994E-01 1.0000000 -Eu P - 6.7000000E-02 1.0000000 -Eu P - 3.0000000E-02 1.0000000 -Eu D - 5.9947432E+02 0.0001942 - 2.0226997E+02 0.0014646 - 8.0126285E+01 0.0069580 - 3.5424187E+01 0.0213604 - 9.4853008E+00 0.1164010 - 5.9107203E+00 0.3400056 -Eu D - 3.1499951E+00 1.0000000 -Eu D - 1.5208282E+00 1.0000000 -Eu D - 6.1240288E-01 1.0000000 -Eu D - 2.2658169E-01 1.0000000 -Eu D - 7.6230866E-02 1.0000000 -Eu F - 1.5874702E+02 0.0038075 - 5.8145753E+01 0.0384565 - 2.7246908E+01 0.1561775 - 1.3541561E+01 0.3359948 - 6.7176078E+00 0.5540554 - 3.3193943E+00 0.6250802 -Eu F - 1.6790647E+00 1.0000000 -Eu F - 8.4528081E-01 1.0000000 -Eu F - 4.0624152E-01 1.0000000 -Eu F - 1.7675897E-01 1.0000000 -Eu G - 2.0736600E+01 0.0265160 - 9.4479000E+00 0.0990660 - 4.3149000E+00 0.2133780 - 1.9121000E+00 0.4537130 -Eu G - 7.8970000E-01 1.0000000 -Eu G - 2.8590000E-01 1.0000000 -Eu H - 2.2000000E+00 1.0000000 -Eu S - 5.0050859E-03 1.0000000 -Eu P - 1.0000000E-02 1.0000000 -END - -basis "Gd_ma-qzvpp" SPHERICAL -Gd S - 1.7171283E+05 0.0000448 - 2.5910933E+04 0.0003422 - 5.9590333E+03 0.0016885 - 1.7035981E+03 0.0061585 - 5.6154309E+02 0.0144805 - 1.9642318E+02 0.0193509 -Gd S - 4.4755001E+01 1.0000000 -Gd S - 3.0153000E+01 1.0000000 -Gd S - 1.6005583E+01 1.0000000 -Gd S - 3.9024194E+00 1.0000000 -Gd S - 1.9662801E+00 1.0000000 -Gd S - 7.8491334E-01 1.0000000 -Gd S - 3.5063177E-01 1.0000000 -Gd S - 7.7533598E-02 1.0000000 -Gd S - 3.7070769E-02 1.0000000 -Gd S - 1.4978912E-02 1.0000000 -Gd P - 3.7866467E+03 0.0000692 - 1.0392658E+03 0.0004096 - 3.6763139E+02 0.0019731 - 1.2946600E+02 0.0070526 - 3.5570767E+01 0.0340641 - 2.8900601E+01 0.0090916 - 1.3808878E+01 -0.2979481 - 7.5624573E+00 0.3175583 - 3.7494832E+00 0.6503358 -Gd P - 2.7781089E+01 0.0466049 - 1.2485307E+01 -0.2477311 - 7.7172814E+00 0.0004104 -Gd P - 1.8517115E+00 1.0000000 -Gd P - 8.8099920E-01 1.0000000 -Gd P - 4.0652675E-01 1.0000000 -Gd P - 1.7650916E-01 1.0000000 -Gd P - 6.7000000E-02 1.0000000 -Gd P - 3.0000000E-02 1.0000000 -Gd D - 6.2877695E+02 0.0002486 - 2.0462686E+02 0.0018277 - 8.3313078E+01 0.0086601 - 3.5555436E+01 0.0291112 - 1.2005237E+01 0.0791498 - 6.4446292E+00 0.3762154 -Gd D - 3.2608662E+00 1.0000000 -Gd D - 1.5660274E+00 1.0000000 -Gd D - 6.4470122E-01 1.0000000 -Gd D - 2.4004895E-01 1.0000000 -Gd D - 8.1180081E-02 1.0000000 -Gd F - 1.6388244E+02 0.0039944 - 5.9712183E+01 0.0407089 - 2.7508193E+01 0.1731025 - 1.3135306E+01 0.3791166 - 6.2931657E+00 0.5947470 - 2.9274575E+00 0.6750922 -Gd F - 1.3500175E+00 1.0000000 -Gd F - 1.0666331E+00 1.0000000 -Gd F - 5.2205989E-01 1.0000000 -Gd F - 2.0832599E-01 1.0000000 -Gd G - 2.0888200E+01 0.0270730 - 9.5233000E+00 0.0941740 - 4.3476000E+00 0.2052010 - 1.9241000E+00 0.4039790 -Gd G - 7.9260000E-01 1.0000000 -Gd G - 2.8550000E-01 1.0000000 -Gd H - 2.4000000E+00 1.0000000 -Gd S - 4.9929706E-03 1.0000000 -Gd P - 1.0000000E-02 1.0000000 -END - -basis "Tb_ma-qzvpp" SPHERICAL -Tb S - 5.8648153E+05 0.0000115 - 8.2154793E+04 0.0000974 - 1.7791431E+04 0.0005370 - 4.8705823E+03 0.0022171 - 1.5466979E+03 0.0072242 - 5.4075588E+02 0.0160683 - 1.9464410E+02 0.0195346 -Tb S - 4.7034542E+01 1.0000000 -Tb S - 2.9928204E+01 1.0000000 -Tb S - 1.6064893E+01 1.0000000 -Tb S - 3.9821074E+00 1.0000000 -Tb S - 2.0435734E+00 1.0000000 -Tb S - 7.6465123E-01 1.0000000 -Tb S - 3.3943959E-01 1.0000000 -Tb S - 7.0076672E-02 1.0000000 -Tb S - 2.7881017E-02 1.0000000 -Tb S - 1.1248635E-02 1.0000000 -Tb P - 3.9940288E+03 0.0000863 - 9.4280308E+02 0.0006349 - 2.9998396E+02 0.0035026 - 1.0894102E+02 0.0076791 - 3.5988395E+01 0.0506439 - 2.3517283E+01 -0.0383637 - 1.3796557E+01 -0.2382001 - 7.0119490E+00 0.3855847 - 3.7850637E+00 0.5610699 -Tb P - 2.3550241E+01 0.0431239 - 1.4227629E+01 -0.1334554 - 6.8489629E+00 -0.0197760 -Tb P - 1.9830251E+00 1.0000000 -Tb P - 9.4093419E-01 1.0000000 -Tb P - 4.4672879E-01 1.0000000 -Tb P - 2.0396176E-01 1.0000000 -Tb P - 6.6189403E-02 1.0000000 -Tb P - 2.9895159E-02 1.0000000 -Tb D - 6.3825387E+02 0.0003077 - 2.0551231E+02 0.0025447 - 7.8755918E+01 0.0130703 - 3.3270245E+01 0.0401396 - 1.2418362E+01 0.0988895 - 6.4012859E+00 0.3828335 -Tb D - 3.2309278E+00 1.0000000 -Tb D - 1.5394508E+00 1.0000000 -Tb D - 6.1586444E-01 1.0000000 -Tb D - 2.2355557E-01 1.0000000 -Tb D - 7.4250696E-02 1.0000000 -Tb F - 1.6609708E+02 0.0041773 - 5.9992886E+01 0.0416458 - 2.7843449E+01 0.1709820 - 1.3056815E+01 0.3855272 - 5.9654170E+00 0.5911859 - 2.7284727E+00 0.5813952 -Tb F - 1.4685579E+00 1.0000000 -Tb F - 1.2275472E+00 1.0000000 -Tb F - 5.5826647E-01 1.0000000 -Tb F - 2.2319457E-01 1.0000000 -Tb G - 2.1002100E+01 0.0330820 - 9.5773000E+00 0.1074750 - 4.3716000E+00 0.2322780 - 1.9343000E+00 0.4238970 -Tb G - 7.9600000E-01 1.0000000 -Tb G - 2.8660000E-01 1.0000000 -Tb H - 2.6000000E+00 1.0000000 -Tb S - 3.7495450E-03 1.0000000 -Tb P - 9.9650532E-03 1.0000000 -END - -basis "Dy_ma-qzvpp" SPHERICAL -Dy S - 5.6410159E+05 0.0000128 - 8.1740160E+04 0.0001025 - 1.7796409E+04 0.0005648 - 4.8303513E+03 0.0023685 - 1.5369580E+03 0.0075146 - 5.4660270E+02 0.0156997 - 2.0107062E+02 0.0191115 -Dy S - 4.8588603E+01 1.0000000 -Dy S - 3.0637696E+01 1.0000000 -Dy S - 1.7522082E+01 1.0000000 -Dy S - 4.1220714E+00 1.0000000 -Dy S - 2.0752533E+00 1.0000000 -Dy S - 7.8789852E-01 1.0000000 -Dy S - 3.4971258E-01 1.0000000 -Dy S - 7.0602319E-02 1.0000000 -Dy S - 2.7638680E-02 1.0000000 -Dy S - 1.1240250E-02 1.0000000 -Dy P - 3.8724932E+03 0.0001231 - 1.0488974E+03 0.0008004 - 3.5556120E+02 0.0037755 - 1.2685588E+02 0.0128678 - 3.5099769E+01 0.0804238 - 2.7830527E+01 -0.0515345 - 1.3928523E+01 -0.2519298 - 7.5753729E+00 0.3888453 - 3.7736577E+00 0.6255956 -Dy P - 2.6255488E+01 0.0298001 - 1.3189133E+01 -0.1442439 - 7.6090230E+00 -0.0172111 -Dy P - 1.8405898E+00 1.0000000 -Dy P - 8.8022891E-01 1.0000000 -Dy P - 4.0703736E-01 1.0000000 -Dy P - 1.8070741E-01 1.0000000 -Dy P - 6.7000000E-02 1.0000000 -Dy P - 3.0000000E-02 1.0000000 -Dy D - 6.3121745E+02 0.0004043 - 2.0549028E+02 0.0030526 - 8.1288916E+01 0.0152168 - 3.3814328E+01 0.0494323 - 1.2586718E+01 0.1233579 - 6.3687515E+00 0.4010248 -Dy D - 3.2410124E+00 1.0000000 -Dy D - 1.5734143E+00 1.0000000 -Dy D - 6.4968401E-01 1.0000000 -Dy D - 2.3409852E-01 1.0000000 -Dy D - 7.6151386E-02 1.0000000 -Dy F - 1.6458776E+02 0.0050367 - 5.9978085E+01 0.0507467 - 2.7341537E+01 0.2022470 - 1.2987758E+01 0.3997560 - 6.3011042E+00 0.5647756 - 2.9981283E+00 0.5999959 -Dy F - 1.4306913E+00 1.0000000 -Dy F - 1.0797798E+00 1.0000000 -Dy F - 5.4949726E-01 1.0000000 -Dy F - 2.0907130E-01 1.0000000 -Dy G - 2.1158600E+01 0.0409200 - 9.6381000E+00 0.1254970 - 4.3953000E+00 0.2683970 - 1.9426000E+00 0.4515950 -Dy G - 7.9800000E-01 1.0000000 -Dy G - 2.8660000E-01 1.0000000 -Dy H - 2.8000000E+00 1.0000000 -Dy S - 3.7467501E-03 1.0000000 -Dy P - 1.0000000E-02 1.0000000 -END - -basis "Ho_ma-qzvpp" SPHERICAL -Ho S - 1.0491786E+05 0.0000620 - 1.7869859E+04 0.0003865 - 4.7453699E+03 0.0015172 - 1.5615785E+03 0.0045321 - 5.6817880E+02 0.0094390 - 2.0373409E+02 0.0121775 -Ho S - 5.2251301E+01 1.0000000 -Ho S - 3.6372433E+01 1.0000000 -Ho S - 1.7855622E+01 1.0000000 -Ho S - 4.5035635E+00 1.0000000 -Ho S - 2.2774513E+00 1.0000000 -Ho S - 8.6774292E-01 1.0000000 -Ho S - 3.8141285E-01 1.0000000 -Ho S - 7.3809018E-02 1.0000000 -Ho S - 3.1649169E-02 1.0000000 -Ho S - 1.1221790E-02 1.0000000 -Ho P - 4.6454780E+03 0.0001283 - 1.0369479E+03 0.0011846 - 3.2170950E+02 0.0057593 - 1.1553504E+02 0.0169048 - 3.3359559E+01 0.1059102 - 2.6338474E+01 -0.0871625 - 1.4066482E+01 -0.2140055 - 7.4828368E+00 0.3964330 - 3.8189153E+00 0.5973016 -Ho P - 2.3502551E+01 0.0561782 - 1.3507757E+01 -0.2266730 - 7.5827318E+00 -0.0006793 -Ho P - 1.9008948E+00 1.0000000 -Ho P - 9.0696971E-01 1.0000000 -Ho P - 4.2202894E-01 1.0000000 -Ho P - 1.8617268E-01 1.0000000 -Ho P - 6.7000000E-02 1.0000000 -Ho P - 3.0000000E-02 1.0000000 -Ho D - 6.5725995E+02 0.0004737 - 2.0569758E+02 0.0040040 - 7.9184712E+01 0.0199804 - 3.3165675E+01 0.0603624 - 1.3137376E+01 0.1337648 - 6.4258774E+00 0.4094119 -Ho D - 3.1984200E+00 1.0000000 -Ho D - 1.5137588E+00 1.0000000 -Ho D - 6.0206866E-01 1.0000000 -Ho D - 2.1786474E-01 1.0000000 -Ho D - 7.2402554E-02 1.0000000 -Ho F - 1.7923348E+02 0.0046759 - 6.4496263E+01 0.0474821 - 2.9559712E+01 0.1937824 - 1.4176264E+01 0.3843593 - 6.9432245E+00 0.5454466 - 3.3620346E+00 0.5721175 -Ho F - 1.6679511E+00 1.0000000 -Ho F - 9.3687207E-01 1.0000000 -Ho F - 5.2374029E-01 1.0000000 -Ho F - 2.2152242E-01 1.0000000 -Ho G - 2.2247100E+01 0.0461140 - 1.0135900E+01 0.1407940 - 4.6186000E+00 0.3015210 - 2.0375000E+00 0.4798700 -Ho G - 8.3430000E-01 1.0000000 -Ho G - 2.9790000E-01 1.0000000 -Ho H - 3.0000000E+00 1.0000000 -Ho S - 3.7405966E-03 1.0000000 -Ho P - 1.0000000E-02 1.0000000 -END - -basis "Er_ma-qzvpp" SPHERICAL -Er S - 1.0531148E+05 0.0000508 - 1.7892162E+04 0.0003239 - 4.7461385E+03 0.0012258 - 1.5601148E+03 0.0038098 - 5.6748520E+02 0.0072126 - 2.0466274E+02 0.0099139 -Er S - 5.3398004E+01 1.0000000 -Er S - 3.7837935E+01 1.0000000 -Er S - 1.9016100E+01 1.0000000 -Er S - 4.6055126E+00 1.0000000 -Er S - 2.2821389E+00 1.0000000 -Er S - 8.8137282E-01 1.0000000 -Er S - 3.8360370E-01 1.0000000 -Er S - 7.5421243E-02 1.0000000 -Er S - 3.1687361E-02 1.0000000 -Er S - 1.1214852E-02 1.0000000 -Er P - 4.2161936E+03 0.0001664 - 1.0134275E+03 0.0013692 - 3.1932805E+02 0.0066467 - 1.1527699E+02 0.0186033 - 3.3036519E+01 0.1272244 - 2.5662131E+01 -0.1302484 - 1.4270399E+01 -0.1747568 - 7.3934196E+00 0.4320580 - 3.8100378E+00 0.5714491 -Er P - 2.3304447E+01 0.0610490 - 1.4267839E+01 -0.2241153 - 7.3382102E+00 0.0060201 -Er P - 1.9166139E+00 1.0000000 -Er P - 9.1782028E-01 1.0000000 -Er P - 4.3670592E-01 1.0000000 -Er P - 2.0103350E-01 1.0000000 -Er P - 6.7000000E-02 1.0000000 -Er P - 3.0000000E-02 1.0000000 -Er D - 6.7376012E+02 0.0006217 - 2.0271786E+02 0.0056347 - 7.7600558E+01 0.0273115 - 3.2777922E+01 0.0789639 - 1.3708395E+01 0.1520578 - 6.4239980E+00 0.4101218 -Er D - 3.1483219E+00 1.0000000 -Er D - 1.4658129E+00 1.0000000 -Er D - 5.7293726E-01 1.0000000 -Er D - 2.0506146E-01 1.0000000 -Er D - 6.7921211E-02 1.0000000 -Er F - 1.8114969E+02 0.0046962 - 6.5854546E+01 0.0458981 - 2.9988061E+01 0.1993313 - 1.4484298E+01 0.4099909 - 7.0491521E+00 0.5682852 - 3.4582103E+00 0.5748792 -Er F - 1.7109183E+00 1.0000000 -Er F - 9.1863194E-01 1.0000000 -Er F - 5.1356683E-01 1.0000000 -Er F - 2.2574603E-01 1.0000000 -Er G - 2.2275400E+01 0.0515640 - 1.0212300E+01 0.1509490 - 4.6589000E+00 0.3175040 - 2.0551000E+00 0.4668440 -Er G - 8.4060000E-01 1.0000000 -Er G - 2.9960000E-01 1.0000000 -Er H - 3.2000000E+00 1.0000000 -Er S - 3.7382838E-03 1.0000000 -Er P - 1.0000000E-02 1.0000000 -END - -basis "Tm_ma-qzvpp" SPHERICAL -Tm S - 1.1392744E+05 0.0000423 - 1.8577537E+04 0.0002777 - 4.8209364E+03 0.0011457 - 1.5259232E+03 0.0034722 - 5.7320294E+02 0.0059174 - 2.0417710E+02 0.0093595 -Tm S - 5.3874710E+01 1.0000000 -Tm S - 4.2934366E+01 1.0000000 -Tm S - 1.9236295E+01 1.0000000 -Tm S - 4.9095892E+00 1.0000000 -Tm S - 2.4860146E+00 1.0000000 -Tm S - 9.3420679E-01 1.0000000 -Tm S - 4.0788003E-01 1.0000000 -Tm S - 7.6690271E-02 1.0000000 -Tm S - 3.2501093E-02 1.0000000 -Tm S - 1.1213691E-02 1.0000000 -Tm P - 4.1416543E+03 0.0002337 - 9.7809945E+02 0.0019445 - 3.1258280E+02 0.0088988 - 1.1440915E+02 0.0242670 - 3.4794039E+01 0.1150306 - 2.6071742E+01 -0.1068954 - 1.4413055E+01 -0.1631749 - 7.4663515E+00 0.4405552 - 3.8267544E+00 0.5622081 -Tm P - 2.1368410E+01 0.0701425 - 1.4252479E+01 -0.2268666 - 7.0784576E+00 0.0344356 -Tm P - 1.9423230E+00 1.0000000 -Tm P - 9.1131305E-01 1.0000000 -Tm P - 4.4390320E-01 1.0000000 -Tm P - 2.0815931E-01 1.0000000 -Tm P - 6.7000000E-02 1.0000000 -Tm P - 3.0000000E-02 1.0000000 -Tm D - 6.5059721E+02 0.0007714 - 1.9829220E+02 0.0066886 - 7.6805867E+01 0.0310498 - 3.2760311E+01 0.0862152 - 1.3765162E+01 0.1642786 - 6.4442616E+00 0.4168788 -Tm D - 3.1381999E+00 1.0000000 -Tm D - 1.4480366E+00 1.0000000 -Tm D - 5.5667726E-01 1.0000000 -Tm D - 1.9497537E-01 1.0000000 -Tm D - 6.3248756E-02 1.0000000 -Tm F - 2.3091395E+02 0.0030321 - 8.3942717E+01 0.0317987 - 3.8138838E+01 0.1544736 - 1.9139885E+01 0.3467321 - 9.5469108E+00 0.5429807 - 4.6864052E+00 0.6301174 -Tm F - 2.2724382E+00 1.0000000 -Tm F - 1.0563341E+00 1.0000000 -Tm F - 4.7103907E-01 1.0000000 -Tm F - 2.0443307E-01 1.0000000 -Tm G - 2.2646900E+01 0.0599650 - 1.0346700E+01 0.1682440 - 4.7136000E+00 0.3429470 - 2.0773000E+00 0.4689910 -Tm G - 8.4900000E-01 1.0000000 -Tm G - 3.0230000E-01 1.0000000 -Tm H - 3.4000000E+00 1.0000000 -Tm S - 3.7378970E-03 1.0000000 -Tm P - 1.0000000E-02 1.0000000 -END - -basis "Yb_ma-qzvpp" SPHERICAL -Yb S - 1.7241435E+05 0.0000226 - 3.4210526E+04 0.0001156 - 9.1107827E+03 0.0005465 - 2.4558289E+03 0.0024727 - 6.7435141E+02 0.0071512 - 1.5133047E+02 0.0171356 -Yb S - 6.3554646E+01 1.0000000 -Yb S - 4.5199135E+01 1.0000000 -Yb S - 1.9546863E+01 1.0000000 -Yb S - 5.1258182E+00 1.0000000 -Yb S - 2.5993029E+00 1.0000000 -Yb S - 9.6619696E-01 1.0000000 -Yb S - 4.2215609E-01 1.0000000 -Yb S - 8.9000996E-02 1.0000000 -Yb S - 4.8557313E-02 1.0000000 -Yb S - 2.2443384E-02 1.0000000 -Yb P - 4.7131834E+03 0.0002277 - 1.0920868E+03 0.0019159 - 3.4976621E+02 0.0089430 - 1.2902676E+02 0.0248381 - 4.3220987E+01 0.0672901 - 2.7836719E+01 -0.0225226 - 1.5188685E+01 -0.2160522 - 8.5547664E+00 0.3923727 - 4.2977921E+00 0.5930203 -Yb P - 1.3588862E+01 -0.3767991 - 5.6814166E+00 0.1266913 -Yb P - 2.9965608E+01 1.0000000 -Yb P - 2.1229067E+00 1.0000000 -Yb P - 1.0429078E+00 1.0000000 -Yb P - 5.0362846E-01 1.0000000 -Yb P - 2.3364226E-01 1.0000000 -Yb P - 6.7000000E-02 1.0000000 -Yb P - 3.0000000E-02 1.0000000 -Yb D - 6.8345269E+02 0.0008842 - 2.1006618E+02 0.0075333 - 8.2670179E+01 0.0342877 - 3.6089010E+01 0.0935115 - 1.6176547E+01 0.1598369 - 7.1671012E+00 0.3745137 -Yb D - 3.4916765E+00 1.0000000 -Yb D - 1.6184228E+00 1.0000000 -Yb D - 6.2507534E-01 1.0000000 -Yb D - 2.2008598E-01 1.0000000 -Yb D - 7.1286178E-02 1.0000000 -Yb F - 2.5376568E+02 0.0025236 - 8.8431757E+01 0.0284389 - 3.8865809E+01 0.1522939 - 1.8951789E+01 0.3702355 - 9.1759919E+00 0.5671302 - 4.3805624E+00 0.6249931 -Yb F - 2.0564067E+00 1.0000000 -Yb F - 9.4057280E-01 1.0000000 -Yb F - 4.3056116E-01 1.0000000 -Yb F - 1.9801225E-01 1.0000000 -Yb G - 2.2874100E+01 0.0642830 - 1.0502500E+01 0.1740060 - 4.7872000E+00 0.3434780 - 2.1088000E+00 0.4308010 -Yb G - 8.6090000E-01 1.0000000 -Yb G - 3.0600000E-01 1.0000000 -Yb H - 3.6000000E+00 1.0000000 -Yb S - 7.4811280E-03 1.0000000 -Yb P - 1.0000000E-02 1.0000000 -END - -basis "Lu_ma-qzvpp" SPHERICAL -Lu S - 1.6036894E+05 0.0000105 - 3.4721753E+04 0.0000521 - 8.9231692E+03 0.0002491 - 2.5818911E+03 0.0009736 - 7.5105974E+02 0.0028478 - 1.3889039E+02 0.0173150 -Lu S - 6.6919072E+01 1.0000000 -Lu S - 4.9273229E+01 1.0000000 -Lu S - 2.0944684E+01 1.0000000 -Lu S - 5.4252171E+00 1.0000000 -Lu S - 2.7335953E+00 1.0000000 -Lu S - 1.0423270E+00 1.0000000 -Lu S - 4.5167002E-01 1.0000000 -Lu S - 8.9269682E-02 1.0000000 -Lu S - 4.5591197E-02 1.0000000 -Lu S - 2.1703711E-02 1.0000000 -Lu P - 4.6674499E+03 0.0002263 - 1.1261864E+03 0.0018153 - 3.6189240E+02 0.0085200 - 1.3259401E+02 0.0236654 - 4.2076677E+01 0.0820055 - 2.9479430E+01 -0.0551151 - 1.4572393E+01 -0.2522645 - 9.0680961E+00 0.4413880 - 4.3681550E+00 0.6066137 -Lu P - 2.8632141E+01 0.0343747 - 1.3886892E+01 -0.2469338 - 7.2795184E+00 0.0804519 -Lu P - 2.1159396E+00 1.0000000 -Lu P - 9.4052736E-01 1.0000000 -Lu P - 4.0792518E-01 1.0000000 -Lu P - 1.5076356E-01 1.0000000 -Lu P - 6.7000000E-02 1.0000000 -Lu P - 3.0000000E-02 1.0000000 -Lu D - 6.7833134E+02 0.0011086 - 2.0766649E+02 0.0093826 - 8.2542721E+01 0.0408251 - 3.6526202E+01 0.1069633 - 1.6551661E+01 0.1772991 - 7.2701969E+00 0.3697668 -Lu D - 3.5196575E+00 1.0000000 -Lu D - 1.6184907E+00 1.0000000 -Lu D - 6.0930972E-01 1.0000000 -Lu D - 2.1253067E-01 1.0000000 -Lu D - 6.8195765E-02 1.0000000 -Lu F - 2.5692413E+02 0.0015427 - 8.8617138E+01 0.0175289 - 3.9197609E+01 0.0892931 - 1.8955307E+01 0.2041871 - 9.1538835E+00 0.3015790 - 4.3875232E+00 0.3279499 -Lu F - 2.0539218E+00 1.0000000 -Lu F - 9.3486428E-01 1.0000000 -Lu F - 4.2307850E-01 1.0000000 -Lu F - 1.9972423E-01 1.0000000 -Lu G - 2.8362400E+01 0.0479050 - 1.3247800E+01 0.1501280 - 6.1440000E+00 0.3229110 - 2.7623000E+00 0.4444940 -Lu G - 1.1574000E+00 1.0000000 -Lu G - 4.2440000E-01 1.0000000 -Lu H - 3.8000000E+00 1.0000000 -Lu S - 7.2345703E-03 1.0000000 -Lu P - 1.0000000E-02 1.0000000 -END - -basis "Hf_ma-qzvpp" SPHERICAL -Hf S - 2.4000000E+01 0.1936945 - 1.6000000E+01 -3.5064631 - 1.4400000E+01 4.3082581 - 1.0304505E+01 -0.9104581 -Hf S - 3.8372798E+00 1.0000000 -Hf S - 9.4649028E-01 1.0000000 -Hf S - 4.4397931E-01 1.0000000 -Hf S - 1.3656009E-01 1.0000000 -Hf S - 6.6549733E-02 1.0000000 -Hf S - 2.8719110E-02 1.0000000 -Hf P - 1.7000000E+01 -0.0303165 - 1.1738072E+01 0.1013928 - 4.9203967E+00 -0.2822792 - 1.1251726E+00 0.5203201 -Hf P - 5.4220114E-01 1.0000000 -Hf P - 2.5659448E-01 1.0000000 -Hf P - 1.0000000E-01 1.0000000 -Hf P - 4.1700000E-02 1.0000000 -Hf D - 6.9644775E+00 0.0906070 - 5.7275228E+00 -0.1645990 - 1.1503305E+00 0.5137572 -Hf D - 4.7559483E-01 1.0000000 -Hf D - 1.8774415E-01 1.0000000 -Hf D - 6.8439488E-02 1.0000000 -Hf F - 8.0387000E-01 1.0000000 -Hf F - 3.1547000E-01 1.0000000 -Hf F - 1.2380000E-01 1.0000000 -Hf G - 4.8820000E-01 1.0000000 -Hf G - 1.8926000E-01 1.0000000 -Hf S - 9.5730367E-03 1.0000000 -Hf P - 1.3900000E-02 1.0000000 -END - -basis "Ta_ma-qzvpp" SPHERICAL -Ta S - 2.4473651E+01 0.2053752 - 1.8721373E+01 -0.7447745 - 1.1500000E+01 3.4067771 - 1.0350000E+01 -2.8222400 -Ta S - 3.8125415E+00 1.0000000 -Ta S - 1.0507431E+00 1.0000000 -Ta S - 4.9732276E-01 1.0000000 -Ta S - 1.5602651E-01 1.0000000 -Ta S - 7.5056442E-02 1.0000000 -Ta S - 3.1632669E-02 1.0000000 -Ta P - 1.7000000E+01 -0.0325773 - 1.2008187E+01 0.1033629 - 5.0278761E+00 -0.2852652 - 1.1937124E+00 0.5179014 -Ta P - 5.7889707E-01 1.0000000 -Ta P - 2.7225199E-01 1.0000000 -Ta P - 1.0000000E-01 1.0000000 -Ta P - 4.1700000E-02 1.0000000 -Ta D - 7.1419763E+00 0.0886068 - 5.7696869E+00 -0.1715696 - 1.2199484E+00 0.5354769 -Ta D - 5.2366034E-01 1.0000000 -Ta D - 2.1384809E-01 1.0000000 -Ta D - 8.0254257E-02 1.0000000 -Ta F - 9.5070000E-01 1.0000000 -Ta F - 3.7386000E-01 1.0000000 -Ta F - 1.4702000E-01 1.0000000 -Ta G - 6.5777000E-01 1.0000000 -Ta G - 2.4314000E-01 1.0000000 -Ta S - 1.0544223E-02 1.0000000 -Ta P - 1.3900000E-02 1.0000000 -END - -basis "W_ma-qzvpp" SPHERICAL -W S - 2.2106488E+01 0.6632050 - 1.8958063E+01 -1.5576189 - 1.3128699E+01 2.1416485 - 1.0149417E+01 -1.1823365 -W S - 4.0160322E+00 1.0000000 -W S - 1.1234496E+00 1.0000000 -W S - 5.3500663E-01 1.0000000 -W S - 1.7127450E-01 1.0000000 -W S - 8.0452898E-02 1.0000000 -W S - 3.3669872E-02 1.0000000 -W P - 1.7000000E+01 -0.0378178 - 1.2431973E+01 0.1090567 - 5.1586218E+00 -0.2939996 - 1.2801455E+00 0.5156073 -W P - 6.2856791E-01 1.0000000 -W P - 2.9380424E-01 1.0000000 -W P - 1.0000000E-01 1.0000000 -W P - 4.1700000E-02 1.0000000 -W D - 7.4064737E+00 0.0869940 - 5.9026269E+00 -0.1766754 - 1.2984757E+00 0.5514570 -W D - 5.7153509E-01 1.0000000 -W D - 2.3845527E-01 1.0000000 -W D - 9.1144267E-02 1.0000000 -W F - 1.0962400E+00 1.0000000 -W F - 4.3199000E-01 1.0000000 -W F - 1.7023000E-01 1.0000000 -W G - 8.4089000E-01 1.0000000 -W G - 2.9702000E-01 1.0000000 -W S - 1.1223291E-02 1.0000000 -W P - 1.3900000E-02 1.0000000 -END - -basis "Re_ma-qzvpp" SPHERICAL -Re S - 2.4000000E+01 0.2696805 - 1.8204263E+01 -1.3559379 - 1.4048192E+01 1.9003710 - 9.5166787E+00 -0.7562696 -Re S - 4.1714668E+00 1.0000000 -Re S - 1.1944214E+00 1.0000000 -Re S - 5.6755448E-01 1.0000000 -Re S - 1.7533855E-01 1.0000000 -Re S - 8.2014250E-02 1.0000000 -Re S - 3.4607893E-02 1.0000000 -Re P - 1.8000000E+01 -0.0268910 - 1.2318606E+01 0.0997115 - 5.3719235E+00 -0.2928940 - 1.3506647E+00 0.5146630 -Re P - 6.6212817E-01 1.0000000 -Re P - 3.1071385E-01 1.0000000 -Re P - 1.0800000E-01 1.0000000 -Re P - 4.5000000E-02 1.0000000 -Re D - 7.7352878E+00 0.0839018 - 6.0949444E+00 -0.1772226 - 1.3871105E+00 0.5523826 -Re D - 6.2324028E-01 1.0000000 -Re D - 2.6517329E-01 1.0000000 -Re D - 1.0321097E-01 1.0000000 -Re F - 1.2406000E+00 1.0000000 -Re F - 4.8989000E-01 1.0000000 -Re F - 1.9345000E-01 1.0000000 -Re F - 7.6390000E-02 1.0000000 -Re G - 1.0375800E+00 1.0000000 -Re G - 3.5090000E-01 1.0000000 -Re S - 1.1535964E-02 1.0000000 -Re P - 1.5000000E-02 1.0000000 -END - -basis "Os_ma-qzvpp" SPHERICAL -Os S - 2.4000000E+01 0.2455913 - 1.8204263E+01 -1.3020205 - 1.4048192E+01 1.9114896 - 9.5166787E+00 -0.8309885 -Os S - 4.2529406E+00 1.0000000 -Os S - 1.2999584E+00 1.0000000 -Os S - 6.1756850E-01 1.0000000 -Os S - 1.8785305E-01 1.0000000 -Os S - 8.7865524E-02 1.0000000 -Os S - 3.7004243E-02 1.0000000 -Os P - 1.5500000E+01 0.1601646 - 1.4000000E+01 -0.2320152 - 5.5458290E+00 0.2977259 - 1.4139502E+00 -0.5425324 -Os P - 6.8136687E-01 1.0000000 -Os P - 3.0911453E-01 1.0000000 -Os P - 9.0000000E-02 1.0000000 -Os P - 3.3000000E-02 1.0000000 -Os D - 8.5557227E+00 0.0550813 - 6.1927251E+00 -0.1504178 - 1.4916734E+00 0.5508725 -Os D - 6.7423242E-01 1.0000000 -Os D - 2.8635737E-01 1.0000000 -Os D - 1.1074293E-01 1.0000000 -Os F - 1.3802600E+00 1.0000000 -Os F - 5.5065000E-01 1.0000000 -Os F - 2.1968000E-01 1.0000000 -Os F - 8.7640000E-02 1.0000000 -Os G - 1.2249700E+00 1.0000000 -Os G - 4.2803000E-01 1.0000000 -Os S - 1.2334748E-02 1.0000000 -Os P - 1.1000000E-02 1.0000000 -END - -basis "Ir_ma-qzvpp" SPHERICAL -Ir S - 2.3465507E+01 0.7108568 - 2.0657091E+01 -1.5723548 - 1.5725108E+01 1.2938086 - 7.9297464E+00 -0.4298047 -Ir S - 4.5196120E+00 1.0000000 -Ir S - 1.3392891E+00 1.0000000 -Ir S - 6.3692277E-01 1.0000000 -Ir S - 1.9126771E-01 1.0000000 -Ir S - 8.7881999E-02 1.0000000 -Ir S - 3.7643106E-02 1.0000000 -Ir P - 1.5902664E+01 -0.1629072 - 1.4415831E+01 0.2348321 - 5.7597609E+00 -0.3030534 - 1.5008913E+00 0.5551298 -Ir P - 7.2348036E-01 1.0000000 -Ir P - 3.2785980E-01 1.0000000 -Ir P - 9.1000000E-02 1.0000000 -Ir P - 3.5000000E-02 1.0000000 -Ir D - 8.9686782E+00 0.0297547 - 6.4456319E+00 -0.0822461 - 1.5835820E+00 0.2921239 -Ir D - 7.1871918E-01 1.0000000 -Ir D - 3.0539233E-01 1.0000000 -Ir D - 1.1791405E-01 1.0000000 -Ir F - 1.5134800E+00 1.0000000 -Ir F - 6.1008000E-01 1.0000000 -Ir F - 2.4592000E-01 1.0000000 -Ir F - 9.9130000E-02 1.0000000 -Ir G - 1.3977000E+00 1.0000000 -Ir G - 5.0516000E-01 1.0000000 -Ir S - 1.2547702E-02 1.0000000 -Ir P - 1.1666667E-02 1.0000000 -END - -basis "Pt_ma-qzvpp" SPHERICAL -Pt S - 2.3465507E+01 0.5515093 - 2.0657091E+01 -1.2690274 - 1.5725108E+01 1.1215145 - 7.9297464E+00 -0.4225018 -Pt S - 4.6667116E+00 1.0000000 -Pt S - 1.4202523E+00 1.0000000 -Pt S - 6.6786672E-01 1.0000000 -Pt S - 1.9745060E-01 1.0000000 -Pt S - 9.2573920E-02 1.0000000 -Pt S - 3.8895937E-02 1.0000000 -Pt P - 1.5500000E+01 -0.1567272 - 1.4000000E+01 0.2385341 - 6.1161212E+00 -0.3104138 - 1.5715586E+00 0.5647353 -Pt P - 7.5132511E-01 1.0000000 -Pt P - 3.3306467E-01 1.0000000 -Pt P - 9.1000000E-02 1.0000000 -Pt P - 3.5000000E-02 1.0000000 -Pt D - 8.3207938E+00 0.0629455 - 7.4207227E+00 -0.0902712 - 1.6570411E+00 0.1681234 -Pt D - 7.3943570E-01 1.0000000 -Pt D - 3.0508290E-01 1.0000000 -Pt D - 1.1350436E-01 1.0000000 -Pt F - 1.6402500E+00 1.0000000 -Pt F - 6.6813000E-01 1.0000000 -Pt F - 2.7215000E-01 1.0000000 -Pt F - 1.1086000E-01 1.0000000 -Pt G - 1.5557500E+00 1.0000000 -Pt G - 5.8228000E-01 1.0000000 -Pt S - 1.2965312E-02 1.0000000 -Pt P - 1.1666667E-02 1.0000000 -END - -basis "Au_ma-qzvpp" SPHERICAL -Au S - 2.4200000E+01 1.4645004 - 2.2000000E+01 -3.9770190 - 2.0000000E+01 2.7298034 -Au S - 5.4043553E+00 1.0000000 -Au S - 1.4532547E+00 1.0000000 -Au S - 6.8294298E-01 1.0000000 -Au S - 1.9002755E-01 1.0000000 -Au S - 8.8155982E-02 1.0000000 -Au S - 3.7739555E-02 1.0000000 -Au P - 1.5500000E+01 0.1500171 - 1.4000000E+01 -0.2360981 - 6.4227368E+00 0.3145890 - 1.6595602E+00 -0.5727967 -Au P - 7.9402914E-01 1.0000000 -Au P - 3.5125155E-01 1.0000000 -Au P - 8.1000000E-02 1.0000000 -Au P - 2.5000000E-02 1.0000000 -Au D - 8.6000000E+00 0.1536165 - 7.8531899E+00 -0.2044353 - 1.7650857E+00 0.3078181 -Au D - 7.9482263E-01 1.0000000 -Au D - 3.3085396E-01 1.0000000 -Au D - 1.2398536E-01 1.0000000 -Au F - 1.7607400E+00 1.0000000 -Au F - 7.2482000E-01 1.0000000 -Au F - 2.9838000E-01 1.0000000 -Au F - 1.2283000E-01 1.0000000 -Au G - 1.6991700E+00 1.0000000 -Au G - 6.5941000E-01 1.0000000 -Au S - 1.2579852E-02 1.0000000 -Au P - 8.3333333E-03 1.0000000 -END - -basis "Hg_ma-qzvpp" SPHERICAL -Hg S - 4.8013787E+01 0.0056241 - 2.1239875E+01 -0.1705408 - 1.5876101E+01 0.3594039 -Hg S - 5.4865939E+00 1.0000000 -Hg S - 1.5521767E+00 1.0000000 -Hg S - 7.4742541E-01 1.0000000 -Hg S - 2.0268838E-01 1.0000000 -Hg S - 9.3376229E-02 1.0000000 -Hg S - 4.1248706E-02 1.0000000 -Hg P - 1.7500000E+01 -0.0864572 - 1.5252595E+01 0.1532732 - 6.4404715E+00 -0.3027496 - 1.8180160E+00 0.5436129 -Hg P - 9.0067982E-01 1.0000000 -Hg P - 4.1304540E-01 1.0000000 -Hg P - 1.1845703E-01 1.0000000 -Hg P - 3.6087619E-02 1.0000000 -Hg D - 1.1888649E+01 0.0133112 - 6.7773661E+00 -0.0733462 - 2.0934941E+00 0.2415599 - 1.0817087E+00 0.3886597 -Hg D - 5.3329136E-01 1.0000000 -Hg D - 2.4984102E-01 1.0000000 -Hg D - 1.0879770E-01 1.0000000 -Hg F - 1.8893800E+00 1.0000000 -Hg F - 7.9569000E-01 1.0000000 -Hg F - 3.3510000E-01 1.0000000 -Hg F - 1.4112000E-01 1.0000000 -Hg G - 1.8358500E+00 1.0000000 -Hg G - 7.2249000E-01 1.0000000 -Hg S - 1.3749569E-02 1.0000000 -Hg P - 1.2029206E-02 1.0000000 -END - -basis "Tl_ma-qzvpp" SPHERICAL -Tl S - 9.6755500E+03 0.0000080 - 1.4714800E+03 0.0000570 - 3.2364800E+02 0.0002270 - 3.3807900E+01 0.0216660 - 2.1131600E+01 -0.1958970 - 1.3209100E+01 0.6736200 - 8.2561100E+00 -0.5716760 - 5.1001400E+00 -0.6123440 - 1.8194300E+00 0.7595440 -Tl S - 1.3432924E+01 0.1605025 - 1.1126957E+01 -0.2582711 - 2.0351129E+00 0.5257009 -Tl S - 9.6804610E-01 1.0000000 -Tl S - 4.7288027E-01 1.0000000 -Tl S - 2.1703242E-01 1.0000000 -Tl S - 9.9551664E-02 1.0000000 -Tl S - 4.4674475E-02 1.0000000 -Tl P - 4.2524000E+01 0.0016050 - 2.1395700E+01 -0.0231590 - 1.3373700E+01 0.1117380 - 6.6133700E+00 -0.3464720 - 2.0421700E+00 0.4750730 - 1.1144900E+00 0.4863350 - 5.9800600E-01 0.2051390 -Tl P - 9.0557032E+00 -0.0573767 - 3.9424774E+00 0.2730580 - 1.2382159E+00 0.7225508 -Tl P - 2.9943261E-01 1.0000000 -Tl P - 1.4250182E-01 1.0000000 -Tl P - 6.1655073E-02 1.0000000 -Tl P - 2.6054871E-02 1.0000000 -Tl D - 6.3792149E+01 0.0001954 - 1.0854100E+01 0.0177758 - 6.3885281E+00 -0.0892137 - 2.4120875E+00 0.1842441 - 1.4246171E+00 0.3065972 - 8.3496549E-01 0.3101896 - 4.8634320E-01 0.2321565 -Tl D - 2.7592112E-01 1.0000000 -Tl D - 1.4737244E-01 1.0000000 -Tl D - 6.7700000E-02 1.0000000 -Tl F - 4.2630000E-01 1.0000000 -Tl F - 1.6900000E-01 1.0000000 -Tl F - 1.0848100E+00 1.0000000 -Tl F - 2.3083705E+00 1.0000000 -Tl G - 3.6930000E-01 1.0000000 -Tl S - 1.4891492E-02 1.0000000 -Tl P - 8.6849568E-03 1.0000000 -END - -basis "Pb_ma-qzvpp" SPHERICAL -Pb S - 9.3683300E+03 0.0000140 - 1.3669300E+03 0.0001030 - 2.9968200E+02 0.0003790 - 3.4859700E+01 0.0232740 - 2.1788900E+01 -0.2034360 - 1.3620000E+01 0.6992140 - 8.5129500E+00 -0.6068410 - 5.3033200E+00 -0.6113920 - 1.9281600E+00 0.7652270 -Pb S - 1.3559944E+01 0.1595516 - 1.1039620E+01 -0.2675062 - 2.1371723E+00 0.5250055 -Pb S - 1.0373400E+00 1.0000000 -Pb S - 5.1111686E-01 1.0000000 -Pb S - 2.4673988E-01 1.0000000 -Pb S - 1.1577977E-01 1.0000000 -Pb S - 5.2874168E-02 1.0000000 -Pb P - 5.9090100E+01 0.0007160 - 2.0919700E+01 -0.0210820 - 1.3077700E+01 0.1270610 - 6.8991000E+00 -0.3722840 - 2.1962700E+00 0.4356630 - 1.3048600E+00 0.4357350 - 7.7957200E-01 0.2609470 -Pb P - 9.1373183E+00 -0.0553190 - 3.9570574E+00 0.2727571 - 1.2246639E+00 0.7228034 -Pb P - 4.2601564E-01 1.0000000 -Pb P - 2.0378586E-01 1.0000000 -Pb P - 8.8168648E-02 1.0000000 -Pb P - 3.7094701E-02 1.0000000 -Pb D - 6.6348249E+01 0.0002851 - 1.3455900E+01 0.0093353 - 6.5510273E+00 -0.0753548 - 2.6574137E+00 0.1667458 - 1.6001278E+00 0.3120876 - 9.3304455E-01 0.3290040 - 5.4391366E-01 0.2265504 -Pb D - 3.2059545E-01 1.0000000 -Pb D - 1.7922304E-01 1.0000000 -Pb D - 8.3200000E-02 1.0000000 -Pb F - 4.4130000E-01 1.0000000 -Pb F - 1.7820000E-01 1.0000000 -Pb F - 1.1606000E+00 1.0000000 -Pb F - 2.5184939E+00 1.0000000 -Pb G - 3.8810000E-01 1.0000000 -Pb S - 1.7624723E-02 1.0000000 -Pb P - 1.2364900E-02 1.0000000 -END - -basis "Bi_ma-qzvpp" SPHERICAL -Bi S - 8.1310900E+03 0.0000290 - 1.2257700E+03 0.0002000 - 2.7467200E+02 0.0006840 - 3.7616400E+01 0.0202180 - 2.3480400E+01 -0.1593260 - 1.4106500E+01 0.6117260 - 8.8130500E+00 -0.5446530 - 5.5077800E+00 -0.6368840 - 2.0397700E+00 0.7716980 -Bi S - 1.3614284E+01 0.1580079 - 1.1010882E+01 -0.2716496 - 2.2630090E+00 0.5246933 -Bi S - 1.0975227E+00 1.0000000 -Bi S - 5.2344450E-01 1.0000000 -Bi S - 2.6734409E-01 1.0000000 -Bi S - 1.2836609E-01 1.0000000 -Bi S - 6.0097736E-02 1.0000000 -Bi P - 9.9591400E+01 0.0003460 - 1.9896400E+01 -0.0199760 - 1.2437600E+01 0.1754460 - 7.7740000E+00 -0.3795560 - 4.8399500E+00 -0.0552620 - 2.2547800E+00 0.5288840 - 1.1804900E+00 0.5213240 -Bi P - 9.6213215E+00 -0.0529204 - 4.1321351E+00 0.2670518 - 1.2785828E+00 0.7282469 -Bi P - 5.9423596E-01 1.0000000 -Bi P - 2.5794169E-01 1.0000000 -Bi P - 1.1273595E-01 1.0000000 -Bi P - 4.7791975E-02 1.0000000 -Bi D - 6.9632799E+01 0.0003506 - 1.4888615E+01 0.0081592 - 6.5949629E+00 -0.0839053 - 4.1796108E+00 0.0280342 - 2.5697950E+00 0.2020231 - 1.5601365E+00 0.3362125 - 8.9210529E-01 0.3462902 -Bi D - 4.8093728E-01 1.0000000 -Bi D - 2.4233622E-01 1.0000000 -Bi D - 1.0440000E-01 1.0000000 -Bi F - 4.8030000E-01 1.0000000 -Bi F - 2.0060000E-01 1.0000000 -Bi F - 1.2625600E+00 1.0000000 -Bi F - 2.7210175E+00 1.0000000 -Bi G - 4.2030000E-01 1.0000000 -Bi S - 2.0032579E-02 1.0000000 -Bi P - 1.5930658E-02 1.0000000 -END - -basis "Po_ma-qzvpp" SPHERICAL -Po S - 8.9132900E+03 0.0000470 - 1.3389800E+03 0.0003310 - 2.9953800E+02 0.0011610 - 5.1148900E+01 0.0078990 - 2.3015600E+01 -0.1493470 - 1.4376500E+01 0.6382420 - 8.9827900E+00 -0.6170830 - 5.6129200E+00 -0.6051970 - 2.1648400E+00 0.7760860 -Po S - 1.4787767E+01 0.1592903 - 1.1958781E+01 -0.2731017 - 2.4798455E+00 0.5242370 -Po S - 1.1753800E+00 1.0000000 -Po S - 5.5481478E-01 1.0000000 -Po S - 2.8581735E-01 1.0000000 -Po S - 1.3849439E-01 1.0000000 -Po S - 6.4954524E-02 1.0000000 -Po P - 1.1355700E+02 0.0003870 - 2.0363900E+01 -0.0182550 - 1.2727400E+01 0.1747760 - 7.9498400E+00 -0.3987030 - 4.9647700E+00 -0.0318120 - 2.3013000E+00 0.5660470 - 1.1954500E+00 0.5102220 -Po P - 8.4681300E+00 -0.2385376 - 7.7962017E+00 0.2857912 - 6.6871758E-01 0.4605066 -Po P - 5.9152424E-01 1.0000000 -Po P - 2.4444844E-01 1.0000000 -Po P - 1.1018922E-01 1.0000000 -Po P - 4.8149776E-02 1.0000000 -Po D - 7.3649818E+01 0.0004331 - 1.6743442E+01 0.0069437 - 5.8163049E+00 -0.8379924 - 5.6493757E+00 0.7937218 - 2.4547686E+00 0.2905555 - 1.3909016E+00 0.3817792 - 7.8934506E-01 0.2934295 -Po D - 4.4107649E-01 1.0000000 -Po D - 2.3631249E-01 1.0000000 -Po D - 1.0930000E-01 1.0000000 -Po F - 4.8940000E-01 1.0000000 -Po F - 2.0020000E-01 1.0000000 -Po F - 1.3122000E+00 1.0000000 -Po F - 2.8220659E+00 1.0000000 -Po G - 4.0740000E-01 1.0000000 -Po S - 2.1651508E-02 1.0000000 -Po P - 1.6049925E-02 1.0000000 -END - -basis "At_ma-qzvpp" SPHERICAL -At S - 9.0902800E+03 0.0000350 - 1.3730700E+03 0.0002420 - 3.0795000E+02 0.0008150 - 4.8017600E+01 0.0084650 - 2.3909900E+01 -0.1473330 - 1.4933400E+01 0.6324150 - 9.3317100E+00 -0.6164060 - 5.8320600E+00 -0.6192580 - 2.2878700E+00 0.7851240 -At S - 1.4805781E+01 0.1577147 - 1.1855784E+01 -0.2800749 - 2.5818782E+00 0.5235943 -At S - 1.2537238E+00 1.0000000 -At S - 6.1460692E-01 1.0000000 -At S - 3.1486717E-01 1.0000000 -At S - 1.5441669E-01 1.0000000 -At S - 7.2866425E-02 1.0000000 -At P - 1.2460200E+02 0.0004680 - 2.0889900E+01 -0.0161240 - 1.3058500E+01 0.1711960 - 8.1606100E+00 -0.4088750 - 5.0980800E+00 -0.0164070 - 2.3787600E+00 0.5881720 - 1.2375500E+00 0.5009970 -At P - 8.7977584E+00 -0.2383281 - 8.0996432E+00 0.2858583 - 6.7629720E-01 0.4605094 -At P - 6.0785018E-01 1.0000000 -At P - 2.6116561E-01 1.0000000 -At P - 1.1948611E-01 1.0000000 -At P - 5.2899086E-02 1.0000000 -At D - 7.6152584E+01 0.0005465 - 1.7982092E+01 0.0070498 - 5.8900317E+00 -0.5971133 - 5.6001503E+00 0.5651720 - 2.4782622E+00 0.3234432 - 1.3928750E+00 0.3951126 - 7.8560551E-01 0.2709484 -At D - 4.4173979E-01 1.0000000 -At D - 2.4984734E-01 1.0000000 -At D - 1.2700000E-01 1.0000000 -At F - 5.3890000E-01 1.0000000 -At F - 2.2870000E-01 1.0000000 -At F - 1.4237200E+00 1.0000000 -At F - 3.0086421E+00 1.0000000 -At G - 4.3630000E-01 1.0000000 -At S - 2.4288808E-02 1.0000000 -At P - 1.7633029E-02 1.0000000 -END - -basis "Rn_ma-qzvpp" SPHERICAL -Rn S - 1.2715600E+04 0.0000470 - 1.9133000E+03 0.0003380 - 4.2995600E+02 0.0012800 - 1.0097800E+02 0.0027820 - 2.4470800E+01 -0.1004210 - 1.5292200E+01 0.5398240 - 9.5548300E+00 -0.5738560 - 5.9666100E+00 -0.6100000 - 2.3893900E+00 0.7932530 -Rn S - 1.7195195E+01 0.1633301 - 1.4230304E+01 -0.2716774 - 3.0760339E+00 0.5237267 -Rn S - 1.3276478E+00 1.0000000 -Rn S - 6.9973867E-01 1.0000000 -Rn S - 3.3174235E-01 1.0000000 -Rn S - 1.6093432E-01 1.0000000 -Rn S - 7.5883596E-02 1.0000000 -Rn P - 1.3170800E+02 0.0005850 - 2.1401600E+01 -0.0144380 - 1.3382600E+01 0.1700950 - 8.3688000E+00 -0.4225040 - 5.2294500E+00 -0.0017190 - 2.4768500E+00 0.6011580 - 1.3018000E+00 0.4927800 -Rn P - 9.0768548E+00 -0.2395041 - 8.3822367E+00 0.2855401 - 7.0618692E-01 0.4601759 -Rn P - 6.4553860E-01 1.0000000 -Rn P - 2.8380501E-01 1.0000000 -Rn P - 1.3160519E-01 1.0000000 -Rn P - 5.8958260E-02 1.0000000 -Rn D - 1.8373000E+02 0.0001290 - 5.4689700E+01 0.0009490 - 1.6425500E+01 0.0101000 - 7.3050000E+00 -0.0873090 - 4.2747700E+00 0.0714520 - 2.6114200E+00 0.2953780 - 1.5667400E+00 0.3587310 - 9.6097900E-01 0.2561200 -Rn D - 5.9653500E-01 1.0000000 -Rn D - 3.4202800E-01 1.0000000 -Rn D - 1.5160000E-01 1.0000000 -Rn F - 5.9400000E-01 1.0000000 -Rn F - 2.6840000E-01 1.0000000 -Rn F - 1.5556400E+00 1.0000000 -Rn F - 3.2498642E+00 1.0000000 -Rn G - 4.7630000E-01 1.0000000 -Rn S - 2.5294532E-02 1.0000000 -Rn P - 1.9652753E-02 1.0000000 -END - diff --git a/src/basis/libraries/ma-svp b/src/basis/libraries/ma-svp deleted file mode 100644 index 1141489923..0000000000 --- a/src/basis/libraries/ma-svp +++ /dev/null @@ -1,3770 +0,0 @@ -# ma-svp -# Elements References -# -------- ---------- -# H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn: F. Weigend, R. Ahlrichs Phys. Chem. Chem. Phys. 7 3297, (2005); J. Zheng, X. Xu, and D. G. Truhlar Theor. Chem. Acc. 128, 295-305 (2010) -# -basis "H_ma-SVP" SPHERICAL -H S - 1.3010701E+01 0.0196822 - 1.9622572E+00 0.1379652 - 4.4453796E-01 0.4783193 -H S - 1.2194962E-01 1.0000000 -H P - 8.0000000E-01 1.0000000 -END - -basis "He_ma-SVP" SPHERICAL -He S - 3.8354937E+01 0.0238143 - 5.7689081E+00 0.1549091 - 1.2399407E+00 0.4699810 -He S - 2.9757816E-01 1.0000000 -He P - 1.0000000E+00 1.0000000 -He S - 9.9192720E-02 1.0000000 -He P - 3.3333333E-01 1.0000000 -END - -basis "Li_ma-SVP" SPHERICAL -Li S - 2.6627786E+02 0.0064920 - 4.0069783E+01 0.0477479 - 9.0559944E+00 0.2026880 - 2.4503009E+00 0.4860657 - 7.2209572E-01 0.4362698 -Li S - 5.2810885E-02 1.0000000 -Li S - 2.0960949E-02 1.0000000 -Li P - 1.4500000E+00 0.2586000 - 3.0000000E-01 1.0000000 -Li P - 8.2000000E-02 1.0000000 -Li S - 6.9869829E-03 1.0000000 -Li P - 2.7333333E-02 1.0000000 -END - -basis "Be_ma-SVP" SPHERICAL -Be S - 5.1518616E+02 0.0055615 - 7.7511038E+01 0.0411901 - 1.7552482E+01 0.1791338 - 4.8028941E+00 0.4473672 - 1.4516214E+00 0.4200958 -Be S - 1.3281634E-01 1.0000000 -Be S - 4.5837372E-02 1.0000000 -Be P - 3.6316917E+00 -0.0290340 - 7.1695694E-01 -0.1687785 - 1.9541933E-01 -0.5140342 -Be P - 6.0515466E-02 1.0000000 -Be S - 1.5279124E-02 1.0000000 -Be P - 2.0171822E-02 1.0000000 -END - -basis "B_ma-SVP" SPHERICAL -B S - 8.3931830E+02 -0.0055929 - 1.2626465E+02 -0.0415655 - 2.8620601E+01 -0.1829982 - 7.8793723E+00 -0.4654039 - 2.4088857E+00 -0.4417388 -B S - 2.5105109E-01 1.0000000 -B S - 8.3648866E-02 1.0000000 -B P - 6.0332224E+00 -0.0356037 - 1.2499158E+00 -0.1989578 - 3.3871676E-01 -0.5085020 -B P - 9.6415632E-02 1.0000000 -B D - 5.0000000E-01 1.0000000 -B S - 2.7882955E-02 1.0000000 -B P - 3.2138544E-02 1.0000000 -END - -basis "C_ma-SVP" SPHERICAL -C S - 1.2384017E+03 0.0054569 - 1.8629005E+02 0.0406384 - 4.2251176E+01 0.1802559 - 1.1676558E+01 0.4631512 - 3.5930506E+00 0.4408717 -C S - 4.0245147E-01 1.0000000 -C S - 1.3090183E-01 1.0000000 -C P - 9.4680971E+00 0.0383879 - 2.0103545E+00 0.2111703 - 5.4771005E-01 0.5132817 -C P - 1.5268614E-01 1.0000000 -C D - 8.0000000E-01 1.0000000 -C S - 4.3633942E-02 1.0000000 -C P - 5.0895379E-02 1.0000000 -END - -basis "N_ma-SVP" SPHERICAL -N S - 1.7128416E+03 -0.0053934 - 2.5764813E+02 -0.0402216 - 5.8458246E+01 -0.1793114 - 1.6198368E+01 -0.4637632 - 5.0052601E+00 -0.4417142 -N S - 5.8731857E-01 1.0000000 -N S - 1.8764592E-01 1.0000000 -N P - 1.3571470E+01 -0.0400724 - 2.9257373E+00 -0.2180705 - 7.9927751E-01 -0.5129447 -N P - 2.1954348E-01 1.0000000 -N D - 1.0000000E+00 1.0000000 -N S - 6.2548641E-02 1.0000000 -N P - 7.3181160E-02 1.0000000 -END - -basis "O_ma-SVP" SPHERICAL -O S - 2.2661768E+03 -0.0053432 - 3.4087010E+02 -0.0398900 - 7.7363135E+01 -0.1785391 - 2.1479645E+01 -0.4642768 - 6.6589433E+00 -0.4430975 -O S - 8.0975976E-01 1.0000000 -O S - 2.5530772E-01 1.0000000 -O P - 1.7721504E+01 0.0433946 - 3.8635505E+00 0.2309412 - 1.0480921E+00 0.5137531 -O P - 2.7641544E-01 1.0000000 -O D - 1.2000000E+00 1.0000000 -O S - 8.5102574E-02 1.0000000 -O P - 9.2138481E-02 1.0000000 -END - -basis "F_ma-SVP" SPHERICAL -F S - 2.8948326E+03 -0.0053408 - 4.3541939E+02 -0.0399043 - 9.8843329E+01 -0.1791277 - 2.7485198E+01 -0.4675809 - 8.5405498E+00 -0.4465313 -F S - 1.0654578E+00 1.0000000 -F S - 3.3247347E-01 1.0000000 -F P - 2.2696634E+01 -0.0452129 - 4.9872339E+00 -0.2375432 - 1.3491614E+00 -0.5128735 -F P - 3.4829882E-01 1.0000000 -F D - 1.4000000E+00 1.0000000 -F S - 1.1082449E-01 1.0000000 -F P - 1.1609961E-01 1.0000000 -END - -basis "Ne_ma-SVP" SPHERICAL -Ne S - 3.5989737E+03 -0.0053259 - 5.4132073E+02 -0.0398174 - 1.2290450E+02 -0.1791436 - 3.4216617E+01 -0.4689358 - 1.0650584E+01 -0.4478254 -Ne S - 1.3545954E+00 1.0000000 -Ne S - 4.1919363E-01 1.0000000 -Ne P - 2.8424054E+01 -0.0460319 - 6.2822511E+00 -0.2399318 - 1.6978715E+00 -0.5087172 -Ne P - 4.3300700E-01 1.0000000 -Ne D - 1.8880000E+00 1.0000000 -Ne S - 1.3973121E-01 1.0000000 -Ne P - 1.4433567E-01 1.0000000 -END - -basis "Na_ma-SVP" SPHERICAL -Na S - 4.0982004E+03 -0.0058536 - 6.1649374E+02 -0.0436472 - 1.3996644E+02 -0.1943147 - 3.9073441E+01 -0.4868507 - 1.1929847E+01 -0.4188171 -Na S - 2.0659966E+01 0.0859497 - 1.9838861E+00 -0.5635914 - 6.4836324E-01 -0.5195401 -Na S - 5.2443967E-02 1.0000000 -Na S - 2.8048161E-02 1.0000000 -Na P - 7.5401862E+01 0.0154354 - 1.7274819E+01 0.0997383 - 5.1842347E+00 0.3120959 - 1.6601212E+00 0.4929567 - 5.1232529E-01 0.3242040 -Na P - 5.2000000E-02 1.0000000 -Na D - 1.3100000E-01 1.0000000 -Na S - 9.3493869E-03 1.0000000 -Na P - 1.7333333E-02 1.0000000 -END - -basis "Mg_ma-SVP" SPHERICAL -Mg S - 4.9538339E+03 -0.0057779 - 7.4518044E+02 -0.0431248 - 1.6921605E+02 -0.1926822 - 4.7300672E+01 -0.4864144 - 1.4461337E+01 -0.4255089 -Mg S - 2.4768175E+01 0.0879570 - 2.4940945E+00 -0.5516506 - 8.7807585E-01 -0.5344329 -Mg S - 8.7212782E-02 1.0000000 -Mg S - 3.3599294E-02 1.0000000 -Mg P - 9.8053010E+01 -0.0144806 - 2.2586932E+01 -0.0954958 - 6.8391510E+00 -0.3078767 - 2.2332844E+00 -0.4993629 - 7.1606599E-01 -0.3150348 -Mg P - 1.8914796E-01 1.0000000 -Mg P - 5.3768755E-02 1.0000000 -Mg D - 1.0100000E-01 1.0000000 -Mg S - 1.1199765E-02 1.0000000 -Mg P - 1.7922918E-02 1.0000000 -END - -basis "Al_ma-SVP" SPHERICAL -Al S - 5.8875727E+03 0.0013483 - 8.8561226E+02 0.0100716 - 2.0113605E+02 0.0451325 - 5.6284975E+01 0.1146127 - 1.7229551E+01 0.1015961 -Al S - 2.9340250E+01 0.0693475 - 3.0439630E+00 -0.4252812 - 1.1285540E+00 -0.4144983 -Al S - 1.4234175E-01 1.0000000 -Al S - 5.4400192E-02 1.0000000 -Al P - 1.4511919E+02 0.0063963 - 3.3717895E+01 0.0441894 - 1.0369863E+01 0.1558158 - 3.5135616E+00 0.2863529 - 1.1980050E+00 0.2292142 -Al P - 2.6583006E-01 1.0000000 -Al P - 7.1003362E-02 1.0000000 -Al D - 3.0000000E-01 1.0000000 -Al S - 1.8133397E-02 1.0000000 -Al P - 2.3667787E-02 1.0000000 -END - -basis "Si_ma-SVP" SPHERICAL -Si S - 6.9037119E+03 0.0013374 - 1.0384346E+03 0.0099967 - 2.3587581E+02 0.0449102 - 6.6069385E+01 0.1146364 - 2.0247946E+01 0.1028006 -Si S - 3.4353482E+01 0.0708373 - 3.6370788E+00 -0.4302884 - 1.4002049E+00 -0.4138277 -Si S - 2.0484415E-01 1.0000000 -Si S - 7.7994095E-02 1.0000000 -Si P - 1.7983907E+02 0.0061917 - 4.1907259E+01 0.0433994 - 1.2955294E+01 0.1563202 - 4.4383267E+00 0.2942000 - 1.5462248E+00 0.2353682 -Si P - 3.5607612E-01 1.0000000 -Si P - 1.0008514E-01 1.0000000 -Si D - 3.5000000E-01 1.0000000 -Si S - 2.5998032E-02 1.0000000 -Si P - 3.3361713E-02 1.0000000 -END - -basis "P_ma-SVP" SPHERICAL -P S - 8.0024795E+03 0.0057503 - 1.2036814E+03 0.0430076 - 2.7344227E+02 0.1936399 - 7.6655542E+01 0.4965169 - 2.3516927E+01 0.4498326 -P S - 3.9791683E+01 0.0951881 - 4.2770343E+00 -0.5764984 - 1.6940257E+00 -0.5423958 -P S - 2.7567675E-01 1.0000000 -P S - 1.0495590E-01 1.0000000 -P P - 2.1950756E+02 0.0092101 - 5.1274155E+01 0.0654098 - 1.5921596E+01 0.2403373 - 5.5069913E+00 0.4631832 - 1.9537719E+00 0.3739256 -P P - 4.7803398E-01 1.0000000 -P P - 1.3657953E-01 1.0000000 -P D - 4.5000000E-01 1.0000000 -P S - 3.4985300E-02 1.0000000 -P P - 4.5526509E-02 1.0000000 -END - -basis "S_ma-SVP" SPHERICAL -S S - 9.1849303E+03 -0.0022294 - 1.3815106E+03 -0.0166830 - 3.1387148E+02 -0.0752624 - 8.8053871E+01 -0.1937683 - 2.7039915E+01 -0.1771802 -S S - 4.5648731E+01 -0.1073606 - 4.9664522E+00 0.6506629 - 2.0116242E+00 0.5971216 -S S - 3.5661077E-01 1.0000000 -S S - 1.3507221E-01 1.0000000 -S P - 2.6198233E+02 -0.0092730 - 6.1306895E+01 -0.0665477 - 1.9103730E+01 -0.2482860 - 6.6567720E+00 -0.4870385 - 2.3959635E+00 -0.3933785 -S P - 6.1776162E-01 1.0000000 -S P - 1.6993377E-01 1.0000000 -S D - 5.5000000E-01 1.0000000 -S S - 4.5024072E-02 1.0000000 -S P - 5.6644590E-02 1.0000000 -END - -basis "Cl_ma-SVP" SPHERICAL -Cl S - 1.0449828E+04 0.0019708 - 1.5717365E+03 0.0147547 - 3.5712066E+02 0.0666791 - 1.0025186E+02 0.1722892 - 3.0812728E+01 0.1588379 -Cl S - 5.1923789E+01 -0.1000930 - 5.7045761E+00 0.6084175 - 2.3508377E+00 0.5435215 -Cl S - 4.4605125E-01 1.0000000 -Cl S - 1.6848856E-01 1.0000000 -Cl P - 3.0766791E+02 -0.0087801 - 7.2102016E+01 -0.0635634 - 2.2532680E+01 -0.2401643 - 7.8991765E+00 -0.4779887 - 2.8767268E+00 -0.3851585 -Cl P - 7.7459364E-01 1.0000000 -Cl P - 2.1037700E-01 1.0000000 -Cl D - 6.5000000E-01 1.0000000 -Cl S - 5.6162854E-02 1.0000000 -Cl P - 7.0125666E-02 1.0000000 -END - -basis "Ar_ma-SVP" SPHERICAL -Ar S - 1.1797120E+04 0.0020214 - 1.7743523E+03 0.0151399 - 4.0318876E+02 0.0685254 - 1.1324934E+02 0.1776293 - 3.4835298E+01 0.1649650 -Ar S - 5.8614775E+01 -0.1034339 - 6.4922045E+00 0.6313337 - 2.7117014E+00 0.5488757 -Ar S - 5.4412975E-01 1.0000000 -Ar S - 2.0517411E-01 1.0000000 -Ar P - 3.5628707E+02 -0.0087322 - 8.3593133E+01 -0.0636803 - 2.6186704E+01 -0.2431191 - 9.2257276E+00 -0.4895607 - 3.3922755E+00 -0.3922919 -Ar P - 9.4740534E-01 1.0000000 -Ar P - 2.5659135E-01 1.0000000 -Ar D - 6.9600000E-01 1.0000000 -Ar S - 6.8391370E-02 1.0000000 -Ar P - 8.5530450E-02 1.0000000 -END - -basis "K_ma-SVP" SPHERICAL -K S - 3.1478747E+04 0.0039839 - 4.7268876E+03 0.0305018 - 1.0754345E+03 0.1507375 - 3.0339811E+02 0.5191294 - 9.8327113E+01 1.0366957 - 3.3636222E+01 0.7639896 -K S - 6.5639210E+01 -0.2824262 - 7.3162592E+00 1.6914936 - 2.8902580E+00 1.2965332 -K S - 4.5459749E+00 -0.0076344 - 7.0404124E-01 0.0256357 - 2.8266889E-01 0.0166069 -K S - 2.9058164E-02 1.0000000 -K S - 1.2111638E-02 1.0000000 -K P - 3.6122492E+02 0.0209065 - 8.4670222E+01 0.1504364 - 2.6469088E+01 0.5544006 - 9.2658078E+00 1.0409010 - 3.3423388E+00 0.6782534 -K P - 1.5100876E+00 0.7524819 - 5.6568375E-01 1.3708585 - 2.0817008E-01 0.6604763 -K P - 4.1737000E-02 1.0000000 -K D - 3.5300000E-01 1.0000000 -K D - 9.8000000E-02 1.0000000 -K S - 4.0372127E-03 1.0000000 -K P - 1.3912333E-02 1.0000000 -END - -basis "Ca_ma-SVP" SPHERICAL -Ca S - 3.5138714E+04 0.0039483 - 5.2764111E+03 0.0302342 - 1.2004693E+03 0.1495202 - 3.3871811E+02 0.5159735 - 1.0985386E+02 1.0339510 - 3.7608880E+01 0.7693793 -Ca S - 7.3107978E+01 -0.2826853 - 8.2407706E+00 1.6796092 - 3.2959813E+00 1.2803766 -Ca S - 5.2341801E+00 -0.0076869 - 8.4187221E-01 0.0253824 - 3.6510294E-01 0.0165122 -Ca S - 5.1222403E-02 1.0000000 -Ca S - 1.9825111E-02 1.0000000 -Ca P - 4.1311314E+02 0.0203271 - 9.6935786E+01 0.1473028 - 3.0372155E+01 0.5488717 - 1.0684777E+01 1.0440660 - 3.8821258E+00 0.6865349 -Ca P - 1.7993016E+00 0.7541025 - 6.9189057E-01 1.3409297 - 2.6364024E-01 0.5639199 -Ca P - 7.4979000E-02 1.0000000 -Ca D - 5.4979094E+00 0.0737700 - 1.3177128E+00 0.2605285 - 3.2188683E-01 0.4523384 -Ca D - 7.0528615E-02 1.0000000 -Ca S - 6.6083705E-03 1.0000000 -Ca P - 2.4993000E-02 1.0000000 -END - -basis "Sc_ma-SVP" SPHERICAL -Sc S - 3.8956082E+04 0.0039293 - 5.8495734E+03 0.0300932 - 1.3308813E+03 0.1489037 - 3.7555534E+02 0.5146428 - 1.2187261E+02 1.0337708 - 4.1760244E+01 0.7743685 -Sc S - 8.1060634E+01 -0.2831855 - 9.2059824E+00 1.6770807 - 3.7063216E+00 1.2594734 -Sc S - 5.9888910E+00 -0.0077821 - 9.7363432E-01 0.0254997 - 4.2041019E-01 0.0161916 -Sc S - 5.9440552E-02 1.0000000 -Sc S - 2.2897806E-02 1.0000000 -Sc P - 4.6631481E+02 0.0199843 - 1.0951217E+02 0.1456104 - 3.4375922E+01 0.5468747 - 1.2142097E+01 1.0479006 - 4.4336768E+00 0.6889489 -Sc P - 2.0971292E+00 0.7561921 - 8.0977607E-01 1.3178212 - 3.0834047E-01 0.5431227 -Sc P - 8.9748000E-02 1.0000000 -Sc D - 1.9240335E+01 0.0270391 - 5.1178996E+00 0.1380368 - 1.6554279E+00 0.3486909 - 5.4016356E-01 0.4859419 -Sc D - 1.6211215E-01 1.0000000 -Sc F - 3.4500000E-01 1.0000000 -Sc S - 7.6326021E-03 1.0000000 -Sc P - 2.9916000E-02 1.0000000 -END - -basis "Ti_ma-SVP" SPHERICAL -Ti S - 4.2961512E+04 0.0039128 - 6.4509759E+03 0.0299698 - 1.4677211E+03 0.1483635 - 4.1420997E+02 0.5134729 - 1.3448716E+02 1.0335365 - 4.6122210E+01 0.7785423 -Ti S - 8.9447763E+01 -0.2838540 - 1.0223346E+01 1.6772785 - 4.1353774E+00 1.2411928 -Ti S - 6.7896181E+00 -0.0078400 - 1.1106731E+00 0.0254955 - 4.7565976E-01 0.0160612 -Ti S - 6.5986957E-02 1.0000000 -Ti S - 2.5210342E-02 1.0000000 -Ti P - 5.2203685E+02 0.0197542 - 1.2268649E+02 0.1446068 - 3.8572904E+01 0.5466900 - 1.3672169E+01 1.0531648 - 5.0118529E+00 0.6911121 -Ti P - 2.4131928E+00 0.7580344 - 9.3252270E-01 1.3036241 - 3.5429058E-01 0.5363865 -Ti P - 1.0156100E-01 1.0000000 -Ti D - 2.3465126E+01 0.0265364 - 6.3332594E+00 0.1379645 - 2.0766490E+00 0.3531264 - 6.9027362E-01 0.4864712 -Ti D - 2.1088739E-01 1.0000000 -Ti F - 5.6200000E-01 1.0000000 -Ti S - 8.4034474E-03 1.0000000 -Ti P - 3.3853667E-02 1.0000000 -END - -basis "V_ma-SVP" SPHERICAL -V S - 4.7160376E+04 0.0014499 - 7.0814111E+03 0.0111064 - 1.6111621E+03 0.0550054 - 4.5472941E+02 0.1906025 - 1.4771321E+02 0.3843502 - 5.0699539E+01 0.2909555 -V S - 9.8262493E+01 -0.1094234 - 1.1294293E+01 0.6453949 - 4.5853360E+00 0.4711788 -V S - 7.6359690E+00 -0.2245495 - 1.2539837E+00 0.7259485 - 5.3271935E-01 0.4556058 -V S - 7.2246240E-02 1.0000000 -V S - 2.7358087E-02 1.0000000 -V P - 5.8055045E+02 0.0097315 - 1.3652341E+02 0.0715312 - 4.2983959E+01 0.2719769 - 1.5282799E+01 0.5261899 - 5.6202495E+00 0.3445253 -V P - 2.7485386E+00 0.3404040 - 1.0618550E+00 0.5798400 - 4.0235519E-01 0.2391164 -V P - 1.1124800E-01 1.0000000 -V D - 2.7358434E+01 0.0266419 - 7.4540604E+00 0.1399531 - 2.4633918E+00 0.3575107 - 8.2480925E-01 0.4848835 -V D - 2.5257905E-01 1.0000000 -V F - 8.3100000E-01 1.0000000 -V S - 9.1193625E-03 1.0000000 -V P - 3.7082667E-02 1.0000000 -END - -basis "Cr_ma-SVP" SPHERICAL -Cr S - 5.1528086E+04 0.0014406 - 7.7372103E+03 0.0110362 - 1.7603748E+03 0.0546767 - 4.9687707E+02 0.1896504 - 1.6146521E+02 0.3829541 - 5.5466352E+01 0.2909005 -Cr S - 1.0754733E+02 -0.1093228 - 1.2408672E+01 0.6447260 - 5.0423629E+00 0.4626271 -Cr S - 8.5461640E+00 -0.2271101 - 1.3900441E+00 0.7330153 - 5.6066603E-01 0.4422557 -Cr S - 7.1483706E-02 1.0000000 -Cr S - 2.8250688E-02 1.0000000 -Cr P - 6.4048536E+02 0.0096127 - 1.5069711E+02 0.0708898 - 4.7503755E+01 0.2706526 - 1.6934120E+01 0.5243734 - 6.2409681E+00 0.3410799 -Cr P - 3.0885463E+00 0.3397399 - 1.1791048E+00 0.5727206 - 4.3369774E-01 0.2458273 -Cr P - 1.2067500E-01 1.0000000 -Cr D - 2.7559479E+01 0.0306125 - 7.4687020E+00 0.1559327 - 2.4345904E+00 0.3698442 - 7.8244755E-01 0.4707112 -Cr D - 2.1995774E-01 1.0000000 -Cr F - 1.1470000E+00 1.0000000 -Cr S - 9.4168959E-03 1.0000000 -Cr P - 4.0225000E-02 1.0000000 -END - -basis "Mn_ma-SVP" SPHERICAL -Mn S - 5.6137009E+04 0.0014321 - 8.4292064E+03 0.0109725 - 1.9178277E+03 0.0543825 - 5.4136230E+02 0.1888434 - 1.7600069E+02 0.3819803 - 6.0500477E+01 0.2915677 -Mn S - 1.1717283E+02 -0.1093366 - 1.3596973E+01 0.6430504 - 5.5483996E+00 0.4584897 -Mn S - 9.4662854E+00 -0.2253898 - 1.5595006E+00 0.7230776 - 6.5230206E-01 0.4530072 -Mn S - 8.4003734E-02 1.0000000 -Mn S - 3.1256099E-02 1.0000000 -Mn P - 7.0600498E+02 0.0095056 - 1.6619729E+02 0.0703563 - 5.2452062E+01 0.2700556 - 1.8746933E+01 0.5257434 - 6.9282992E+00 0.3425403 -Mn P - 3.4772205E+00 0.3399407 - 1.3406906E+00 0.5720384 - 5.0498803E-01 0.2384761 -Mn P - 1.2765000E-01 1.0000000 -Mn D - 3.5423265E+01 0.0269853 - 9.7814221E+00 0.1438346 - 3.2673489E+00 0.3641896 - 1.1026472E+00 0.4815267 -Mn D - 3.3743206E-01 1.0000000 -Mn F - 1.3260000E+00 1.0000000 -Mn S - 1.0418700E-02 1.0000000 -Mn P - 4.2550000E-02 1.0000000 -END - -basis "Fe_ma-SVP" SPHERICAL -Fe S - 6.0923641E+04 0.0014302 - 9.1478894E+03 0.0109588 - 2.0813506E+03 0.0543326 - 5.8755977E+02 0.1888500 - 1.9109044E+02 0.3825307 - 6.5732730E+01 0.2930834 -Fe S - 1.2725892E+02 -0.1096456 - 1.4830913E+01 0.6438763 - 6.0653307E+00 0.4547235 -Fe S - 1.0449944E+01 -0.2253964 - 1.7245228E+00 0.7216440 - 7.1772177E-01 0.4498549 -Fe S - 9.1449828E-02 1.0000000 -Fe S - 3.3706691E-02 1.0000000 -Fe P - 7.7343751E+02 0.0094326 - 1.8215150E+02 0.0700296 - 5.7547273E+01 0.2699365 - 2.0614989E+01 0.5270001 - 7.6348558E+00 0.3428415 -Fe P - 3.8719328E+00 0.3397440 - 1.4924724E+00 0.5684259 - 5.6061285E-01 0.2364937 -Fe P - 1.3491500E-01 1.0000000 -Fe D - 3.8968133E+01 0.0278797 - 1.0800067E+01 0.1485832 - 3.6136458E+00 0.3690548 - 1.2129968E+00 0.4774510 -Fe D - 3.6524393E-01 1.0000000 -Fe F - 1.5980000E+00 1.0000000 -Fe S - 1.1235564E-02 1.0000000 -Fe P - 4.4971667E-02 1.0000000 -END - -basis "Co_ma-SVP" SPHERICAL -Co S - 6.5902208E+04 0.0014285 - 9.8953896E+03 0.0109461 - 2.2514306E+03 0.0542860 - 6.3561097E+02 0.1888518 - 2.0678821E+02 0.3830163 - 7.1179243E+01 0.2944355 -Co S - 1.3777268E+02 -0.1099022 - 1.6118079E+01 0.6445554 - 6.6030328E+00 0.4511679 -Co S - 1.1479916E+01 -0.2259385 - 1.8956426E+00 0.7223141 - 7.8466232E-01 0.4490381 -Co S - 9.8425774E-02 1.0000000 -Co S - 3.5945742E-02 1.0000000 -Co P - 8.4364359E+02 0.0093866 - 1.9876387E+02 0.0698802 - 6.2854963E+01 0.2703707 - 2.2562842E+01 0.5290479 - 8.3713209E+00 0.3435703 -Co P - 4.2858720E+00 0.3402800 - 1.6508042E+00 0.5669339 - 6.1834231E-01 0.2361798 -Co P - 1.4130800E-01 1.0000000 -Co D - 4.2927868E+01 0.0284878 - 1.1942533E+01 0.1520695 - 4.0046496E+00 0.3731091 - 1.3413194E+00 0.4754984 -Co D - 4.0015010E-01 1.0000000 -Co F - 1.9030000E+00 1.0000000 -Co S - 1.1981914E-02 1.0000000 -Co P - 4.7102667E-02 1.0000000 -END - -basis "Ni_ma-SVP" SPHERICAL -Ni S - 7.1074803E+04 0.0014260 - 1.0672021E+04 0.0109282 - 2.4281389E+03 0.0542126 - 6.8553595E+02 0.1887477 - 2.2310073E+02 0.3832462 - 7.6842014E+01 0.2955064 -Ni S - 1.4871122E+02 -0.1101444 - 1.7459155E+01 0.6452143 - 7.1625281E+00 0.4479784 -Ni S - 1.2556137E+01 -0.2264540 - 2.0735740E+00 0.7232096 - 8.5382641E-01 0.4486803 -Ni S - 1.0536766E-01 1.0000000 -Ni S - 3.8134088E-02 1.0000000 -Ni P - 9.1673609E+02 0.0093440 - 2.1606140E+02 0.0697374 - 6.8383915E+01 0.2707350 - 2.4593844E+01 0.5307830 - 9.1392960E+00 0.3441023 -Ni P - 4.7193372E+00 0.3407608 - 1.8161849E+00 0.5658017 - 6.7840751E-01 0.2361672 -Ni P - 1.4658800E-01 1.0000000 -Ni D - 4.7093832E+01 0.0289823 - 1.3146464E+01 0.1549500 - 4.4170549E+00 0.3763312 - 1.4771565E+00 0.4736510 -Ni D - 4.3735922E-01 1.0000000 -Ni F - 2.1740000E+00 1.0000000 -Ni S - 1.2711363E-02 1.0000000 -Ni P - 4.8862667E-02 1.0000000 -END - -basis "Cu_ma-SVP" SPHERICAL -Cu S - 7.6381348E+04 0.0014336 - 1.1468777E+04 0.0109867 - 2.6094246E+03 0.0545137 - 7.3675033E+02 0.1899013 - 2.3982420E+02 0.3858196 - 8.2656829E+01 0.2979061 -Cu S - 1.6013544E+02 -0.1114678 - 1.8834178E+01 0.6534930 - 7.7176596E+00 0.4477053 -Cu S - 1.3710847E+01 -0.2287091 - 2.2349896E+00 0.7346442 - 8.7818360E-01 0.4327307 -Cu S - 8.7187458E-02 1.0000000 -Cu S - 3.2969115E-02 1.0000000 -Cu P - 9.9124076E+02 0.0093878 - 2.3369376E+02 0.0702083 - 7.4020931E+01 0.2732352 - 2.6664967E+01 0.5358079 - 9.9192087E+00 0.3457579 -Cu P - 5.1519554E+00 0.3422911 - 1.9638206E+00 0.5645659 - 7.1560097E-01 0.2407858 -Cu P - 1.5506500E-01 1.0000000 -Cu D - 4.7335050E+01 0.0323755 - 1.3161666E+01 0.1681022 - 4.3693777E+00 0.3847771 - 1.4132925E+00 0.4614788 -Cu D - 3.8878001E-01 1.0000000 -Cu F - 2.2330000E+00 1.0000000 -Cu S - 1.0989705E-02 1.0000000 -Cu P - 5.1688333E-02 1.0000000 -END - -basis "Zn_ma-SVP" SPHERICAL -Zn S - 8.2000712E+04 0.0014211 - 1.2312472E+04 0.0108915 - 2.8013944E+03 0.0540572 - 7.9099424E+02 0.1884746 - 2.5756551E+02 0.3834655 - 8.8814933E+01 0.2972379 -Zn S - 1.7186354E+02 -0.1105185 - 2.0302535E+01 0.6460772 - 8.3464123E+00 0.4422012 -Zn S - 1.4847537E+01 -0.2270531 - 2.4495030E+00 0.7243322 - 9.9845822E-01 0.4483650 -Zn S - 1.1891308E-01 1.0000000 -Zn S - 4.2297429E-02 1.0000000 -Zn P - 1.0715185E+03 0.0092768 - 2.5269712E+02 0.0695411 - 8.0100829E+01 0.2715677 - 2.8903393E+01 0.5340136 - 1.0768900E+01 0.3450132 -Zn P - 5.6446213E+00 0.3412960 - 2.1678291E+00 0.5639052 - 8.0540898E-01 0.2367611 -Zn P - 1.6245500E-01 1.0000000 -Zn D - 5.6088939E+01 0.0295889 - 1.5751909E+01 0.1587257 - 5.3115812E+00 0.3797623 - 1.7737905E+00 0.4689896 -Zn D - 5.1975584E-01 1.0000000 -Zn F - 2.6140000E+00 1.0000000 -Zn S - 1.4099143E-02 1.0000000 -Zn P - 5.4151667E-02 1.0000000 -END - -basis "Ga_ma-SVP" SPHERICAL -Ga S - 8.7842126E+04 0.0014272 - 1.3189496E+04 0.0109389 - 3.0009482E+03 0.0543082 - 8.4738426E+02 0.1895106 - 2.7600981E+02 0.3861519 - 9.5216672E+01 0.3005108 -Ga S - 1.8400704E+02 -0.1112446 - 2.1827051E+01 0.6483132 - 9.0026964E+00 0.4435838 -Ga S - 1.6033177E+01 -0.2301430 - 2.6707725E+00 0.7294686 - 1.1252834E+00 0.4621498 -Ga S - 1.5967609E-01 1.0000000 -Ga S - 5.7643045E-02 1.0000000 -Ga P - 1.1672666E+03 0.0090974 - 2.7538063E+02 0.0684563 - 8.7375073E+01 0.2692229 - 3.1597255E+01 0.5350790 - 1.1824123E+01 0.3527906 -Ga P - 6.2881845E+00 0.3393824 - 2.5199853E+00 0.5687195 - 1.0169726E+00 0.2771769 -Ga P - 2.4748374E-01 1.0000000 -Ga P - 6.6685294E-02 1.0000000 -Ga D - 6.5354238E+01 0.0273701 - 1.8504657E+01 0.1509946 - 6.3179621E+00 0.3748533 - 2.1641389E+00 0.4751061 -Ga D - 6.6693093E-01 1.0000000 -Ga D - 2.0700000E-01 1.0000000 -Ga S - 1.9214348E-02 1.0000000 -Ga P - 2.2228431E-02 1.0000000 -END - -basis "Ge_ma-SVP" SPHERICAL -Ge S - 9.3889837E+04 0.0014234 - 1.4097498E+04 0.0109108 - 3.2075477E+03 0.0541837 - 9.0576727E+02 0.1892282 - 2.9511015E+02 0.3861285 - 1.0184713E+02 0.3016405 -Ge S - 1.9656720E+02 -0.1111877 - 2.3405293E+01 0.6461601 - 9.6839117E+00 0.4418890 -Ge S - 1.7269737E+01 -0.2302742 - 2.8964622E+00 0.7301717 - 1.2553621E+00 0.4619722 -Ge S - 2.0213081E-01 1.0000000 -Ge S - 7.3867911E-02 1.0000000 -Ge P - 1.2592086E+03 0.0090115 - 2.9715626E+02 0.0679868 - 9.4353388E+01 0.2685386 - 3.4176330E+01 0.5365965 - 1.2816140E+01 0.3563351 -Ge P - 6.8471030E+00 0.3390069 - 2.7717364E+00 0.5680937 - 1.1458418E+00 0.2724654 -Ge P - 3.0679632E-01 1.0000000 -Ge P - 8.9283644E-02 1.0000000 -Ge D - 7.4782168E+01 0.0257559 - 2.1310850E+01 0.1453682 - 7.3464792E+00 0.3713421 - 2.5656271E+00 0.4800300 -Ge D - 8.1981773E-01 1.0000000 -Ge D - 2.4600000E-01 1.0000000 -Ge S - 2.4622637E-02 1.0000000 -Ge P - 2.9761215E-02 1.0000000 -END - -basis "As_ma-SVP" SPHERICAL -As S - 1.0014653E+05 0.0014258 - 1.5036862E+04 0.0109302 - 3.4212903E+03 0.0542942 - 9.6616966E+02 0.1897608 - 3.1487394E+02 0.3877520 - 1.0870824E+02 0.3040281 -As S - 2.0954239E+02 -0.1116209 - 2.5038221E+01 0.6469761 - 1.0390964E+01 0.4422361 -As S - 1.8555090E+01 -0.2299419 - 3.1281217E+00 0.7331911 - 1.3884885E+00 0.4553365 -As S - 2.4714362E-01 1.0000000 -As S - 9.1429429E-02 1.0000000 -As P - 1.3556444E+03 0.0089183 - 3.1999929E+02 0.0674548 - 1.0167734E+02 0.2675977 - 3.6886324E+01 0.5377684 - 1.3861116E+01 0.3599257 -As P - 7.4260667E+00 0.3403685 - 3.0316247E+00 0.5703015 - 1.2783078E+00 0.2660617 -As P - 3.7568503E-01 1.0000000 -As P - 1.1394805E-01 1.0000000 -As D - 8.4445515E+01 0.0245184 - 2.4190416E+01 0.1410745 - 8.4045015E+00 0.3687523 - 2.9808971E+00 0.4840956 -As D - 9.7909243E-01 1.0000000 -As D - 2.9300000E-01 1.0000000 -As S - 3.0476476E-02 1.0000000 -As P - 3.7982685E-02 1.0000000 -END - -basis "Se_ma-SVP" SPHERICAL -Se S - 1.0661220E+05 0.0014275 - 1.6007605E+04 0.0109435 - 3.6421700E+03 0.0543742 - 1.0285913E+03 0.1901809 - 3.3530299E+02 0.3891302 - 1.1580129E+02 0.3062021 -Se S - 2.2293325E+02 -0.1119881 - 2.6726258E+01 0.6475212 - 1.1124502E+01 0.4424198 -Se S - 1.9888520E+01 -0.2285723 - 3.3668474E+00 0.7359136 - 1.5249278E+00 0.4433020 -Se S - 2.9630038E-01 1.0000000 -Se S - 1.1009289E-01 1.0000000 -Se P - 1.4559068E+03 0.0088204 - 3.4375102E+02 0.0668759 - 1.0929555E+02 0.2664058 - 3.9707711E+01 0.5383493 - 1.4950185E+01 0.3630328 -Se P - 8.0208962E+00 0.3415381 - 3.2934650E+00 0.5725791 - 1.4058602E+00 0.2554981 -Se P - 4.5076123E-01 1.0000000 -Se P - 1.3353413E-01 1.0000000 -Se D - 9.4494024E+01 0.0234901 - 2.7188185E+01 0.1374774 - 9.5091567E+00 0.3664993 - 3.4170517E+00 0.4875099 -Se D - 1.1479590E+00 1.0000000 -Se D - 3.3800000E-01 1.0000000 -Se S - 3.6697630E-02 1.0000000 -Se P - 4.4511378E-02 1.0000000 -END - -basis "Br_ma-SVP" SPHERICAL -Br S - 1.1328639E+05 0.0014283 - 1.7009626E+04 0.0109504 - 3.8701843E+03 0.0544210 - 1.0930357E+03 0.1904791 - 3.5639722E+02 0.3902464 - 1.2312540E+02 0.3081443 -Br S - 2.3674084E+02 -0.1122807 - 2.8468661E+01 0.6477596 - 1.1883444E+01 0.4423558 -Br S - 2.1269633E+01 -0.2264258 - 3.6129227E+00 0.7382371 - 1.6626649E+00 0.4268387 -Br S - 3.4823793E-01 1.0000000 -Br S - 1.3019031E-01 1.0000000 -Br P - 1.5602802E+03 0.0087167 - 3.6847859E+02 0.0662436 - 1.1722979E+02 0.2649561 - 4.2648909E+01 0.5383916 - 1.6087225E+01 0.3657939 -Br P - 8.6352810E+00 0.3424879 - 3.5613666E+00 0.5750068 - 1.5292627E+00 0.2433039 -Br P - 5.3064295E-01 1.0000000 -Br P - 1.5702759E-01 1.0000000 -Br D - 1.0485519E+02 0.0226501 - 3.0281144E+01 0.1345548 - 1.0651394E+01 0.3647445 - 3.8699456E+00 0.4904459 -Br D - 1.3240877E+00 1.0000000 -Br D - 3.8900000E-01 1.0000000 -Br S - 4.3396771E-02 1.0000000 -Br P - 5.2342530E-02 1.0000000 -END - -basis "Kr_ma-SVP" SPHERICAL -Kr S - 1.2016565E+05 0.0014294 - 1.8042500E+04 0.0109596 - 4.1051800E+03 0.0544796 - 1.1594447E+03 0.1908124 - 3.7813810E+02 0.3914045 - 1.3067610E+02 0.3100735 -Kr S - 2.5096373E+02 -0.1125860 - 3.0265930E+01 0.6481632 - 1.2668111E+01 0.4424024 -Kr S - 2.2697940E+01 -0.2239196 - 3.8673017E+00 0.7406095 - 1.8013707E+00 0.4080366 -Kr S - 4.0308639E-01 1.0000000 -Kr S - 1.5170528E-01 1.0000000 -Kr P - 1.6685737E+03 0.0086215 - 3.9413863E+02 0.0656655 - 1.2546645E+02 0.2636658 - 4.5704993E+01 0.5386766 - 1.7270133E+01 0.3686517 -Kr P - 9.2699488E+00 0.3434619 - 3.8364618E+00 0.5778478 - 1.6467163E+00 0.2307562 -Kr P - 6.1479686E-01 1.0000000 -Kr P - 1.8319467E-01 1.0000000 -Kr D - 1.1555869E+02 0.0219455 - 3.3477986E+01 0.1321121 - 1.1834450E+01 0.3633331 - 4.3408255E+00 0.4930048 -Kr D - 1.5079273E+00 1.0000000 -Kr D - 4.4300000E-01 1.0000000 -Kr S - 5.0568426E-02 1.0000000 -Kr P - 6.1064891E-02 1.0000000 -END - -basis "Rb_ma-SVP" SPHERICAL -Rb S - 4.6687885E+00 0.2900853 - 2.9442428E+00 -0.6774009 - 5.8171263E-01 0.4571239 -Rb S - 4.5147934E-01 1.0000000 -Rb S - 2.1604924E-01 1.0000000 -Rb S - 3.2088817E-02 1.0000000 -Rb S - 1.3833878E-02 1.0000000 -Rb P - 5.5234179E+00 0.0512347 - 3.4120150E+00 -0.1733703 - 7.6899022E-01 0.4333968 - 3.3088072E-01 0.5535433 -Rb P - 1.3423268E-01 1.0000000 -Rb P - 2.0642680E-02 1.0000000 -Rb D - 2.2600000E-01 1.0000000 -Rb D - 2.7432281E-02 1.0000000 -Rb S - 4.6112927E-03 1.0000000 -Rb P - 6.8808932E-03 1.0000000 -END - -basis "Sr_ma-SVP" SPHERICAL -Sr S - 5.9276429E+00 0.1969877 - 3.0691275E+00 -0.6485221 - 7.0675488E-01 0.6206473 -Sr S - 3.3824024E-01 1.0000000 -Sr S - 6.1768869E-02 1.0000000 -Sr S - 2.5767593E-02 1.0000000 -Sr P - 2.4324720E+00 -0.3714506 - 1.6642340E+00 0.3785682 - 5.9455472E-01 0.5987449 - 2.6152622E-01 0.3531402 -Sr P - 1.0258814E-01 1.0000000 -Sr P - 3.3223404E-02 1.0000000 -Sr D - 3.6180810E+00 -0.0075010 - 9.9665600E-01 0.1080980 - 3.9073500E-01 0.2785400 - 1.2277000E-01 0.4773180 -Sr D - 3.6655000E-02 1.0000000 -Sr S - 8.5891977E-03 1.0000000 -Sr P - 1.1074468E-02 1.0000000 -END - -basis "Y_ma-SVP" SPHERICAL -Y S - 5.1329580E+00 -1.3864845 - 4.2401920E+00 1.9459581 - 1.2982800E+00 0.4418260 -Y S - 8.2904954E-01 1.0000000 -Y S - 3.4752759E-01 1.0000000 -Y S - 6.8418879E-02 1.0000000 -Y S - 2.7323993E-02 1.0000000 -Y P - 2.7279200E+00 -0.3724988 - 1.9790500E+00 0.3257207 - 7.9980887E-01 0.5009466 - 3.8409397E-01 0.4438593 -Y P - 1.6173582E-01 1.0000000 -Y P - 3.0000000E-02 1.0000000 -Y D - 3.9030833E+00 -0.0098210 - 1.1363234E+00 0.1918363 - 4.5617044E-01 0.4059779 - 1.7470951E-01 0.4386149 -Y D - 6.1978797E-02 1.0000000 -Y F - 2.6515000E-01 1.0000000 -Y S - 9.1079976E-03 1.0000000 -Y P - 1.0000000E-02 1.0000000 -END - -basis "Zr_ma-SVP" SPHERICAL -Zr S - 5.8737890E+00 0.5425556 - 4.2872700E+00 -0.9524133 - 1.4641370E+00 -0.1370393 -Zr S - 8.3727682E-01 1.0000000 -Zr S - 3.6849807E-01 1.0000000 -Zr S - 7.7806859E-02 1.0000000 -Zr S - 3.0273088E-02 1.0000000 -Zr P - 2.8742240E+00 -0.4662409 - 2.1199010E+00 0.4588313 - 7.8845821E-01 0.5885391 - 3.6332580E-01 0.3582223 -Zr P - 1.4951762E-01 1.0000000 -Zr P - 3.0000000E-02 1.0000000 -Zr D - 4.2898624E+00 -0.0122129 - 1.3615557E+00 0.1969242 - 5.6937551E-01 0.4205783 - 2.2674949E-01 0.4275703 -Zr D - 8.3011032E-02 1.0000000 -Zr F - 3.9261000E-01 1.0000000 -Zr S - 1.0091029E-02 1.0000000 -Zr P - 1.0000000E-02 1.0000000 -END - -basis "Nb_ma-SVP" SPHERICAL -Nb S - 6.5663010E+00 -0.9491791 - 4.5864380E+00 1.5736373 - 3.7537700E+00 0.3638042 -Nb S - 8.4187717E-01 1.0000000 -Nb S - 3.8160666E-01 1.0000000 -Nb S - 8.5819911E-02 1.0000000 -Nb S - 3.2702330E-02 1.0000000 -Nb P - 3.0700630E+00 -0.5102512 - 2.2379640E+00 0.5357060 - 8.0801970E-01 0.6310222 - 3.5783343E-01 0.3020591 -Nb P - 1.3820085E-01 1.0000000 -Nb P - 3.6000000E-02 1.0000000 -Nb D - 4.6170976E+00 -0.0135745 - 1.5663438E+00 0.2037431 - 6.6952426E-01 0.4299745 - 2.7140947E-01 0.4179975 -Nb D - 1.0054427E-01 1.0000000 -Nb F - 5.2270000E-01 1.0000000 -Nb S - 1.0900777E-02 1.0000000 -Nb P - 1.2000000E-02 1.0000000 -END - -basis "Mo_ma-SVP" SPHERICAL -Mo S - 7.2033800E+00 -0.8931062 - 5.0522950E+00 1.6074096 - 2.9135330E+00 0.2780419 -Mo S - 9.7858219E-01 1.0000000 -Mo S - 4.4369154E-01 1.0000000 -Mo S - 9.2150091E-02 1.0000000 -Mo S - 3.4802247E-02 1.0000000 -Mo P - 3.1518660E+00 -0.7187304 - 2.4534820E+00 0.7644289 - 8.5030192E-01 0.6480859 - 3.6918237E-01 0.2679212 -Mo P - 1.3490627E-01 1.0000000 -Mo P - 3.8200000E-02 1.0000000 -Mo D - 5.0044445E+00 -0.0215874 - 1.7736823E+00 0.2095868 - 7.6950592E-01 0.4373088 - 3.1530879E-01 0.4112393 -Mo D - 1.1754374E-01 1.0000000 -Mo F - 6.5545000E-01 1.0000000 -Mo S - 1.1600749E-02 1.0000000 -Mo P - 1.2733333E-02 1.0000000 -END - -basis "Tc_ma-SVP" SPHERICAL -Tc S - 7.4344020E+00 -1.1436290 - 5.5513270E+00 1.8752001 - 3.0230860E+00 0.2395285 -Tc S - 1.0647444E+00 1.0000000 -Tc S - 4.8127808E-01 1.0000000 -Tc S - 9.8299017E-02 1.0000000 -Tc S - 3.6659978E-02 1.0000000 -Tc P - 3.4490050E+00 -0.7227751 - 2.6927370E+00 0.7645896 - 9.4427371E-01 0.6453323 - 4.1348149E-01 0.2719567 -Tc P - 1.5488152E-01 1.0000000 -Tc P - 4.0300000E-02 1.0000000 -Tc D - 5.0906269E+00 -0.0321764 - 2.0156179E+00 0.2128080 - 8.8113887E-01 0.4440331 - 3.6427095E-01 0.4079693 -Tc D - 1.3678402E-01 1.0000000 -Tc F - 7.9085000E-01 1.0000000 -Tc S - 1.2219993E-02 1.0000000 -Tc P - 1.3433333E-02 1.0000000 -END - -basis "Ru_ma-SVP" SPHERICAL -Ru S - 7.9365700E+00 -1.1772083 - 5.9842450E+00 1.6197060 - 4.8822200E+00 0.5106581 -Ru S - 1.1031002E+00 1.0000000 -Ru S - 4.9818875E-01 1.0000000 -Ru S - 1.0678711E-01 1.0000000 -Ru S - 3.9191776E-02 1.0000000 -Ru P - 3.7546090E+00 -0.7077787 - 2.9165710E+00 0.7495439 - 1.0322210E+00 0.6466061 - 4.5249554E-01 0.2702909 -Ru P - 1.6987042E-01 1.0000000 -Ru P - 4.3000000E-02 1.0000000 -Ru D - 5.7341847E+00 -0.0352661 - 2.2483686E+00 0.2180250 - 9.8376978E-01 0.4470957 - 4.0379446E-01 0.4037173 -Ru D - 1.4978618E-01 1.0000000 -Ru F - 9.4314000E-01 1.0000000 -Ru S - 1.3063925E-02 1.0000000 -Ru P - 1.4333333E-02 1.0000000 -END - -basis "Rh_ma-SVP" SPHERICAL -Rh S - 7.9177440E+00 1.4014042 - 6.8412070E+00 -1.7975073 - 2.9598400E+00 -0.1622575 -Rh S - 1.3166643E+00 1.0000000 -Rh S - 5.6907152E-01 1.0000000 -Rh S - 1.0059695E-01 1.0000000 -Rh S - 3.7071461E-02 1.0000000 -Rh P - 4.1360790E+00 -0.5518333 - 2.9462810E+00 0.6137053 - 1.0792432E+00 0.6400543 - 4.6611218E-01 0.2595805 -Rh P - 1.7453170E-01 1.0000000 -Rh P - 4.1000000E-02 1.0000000 -Rh D - 6.8847132E+00 -0.0159624 - 2.3837304E+00 0.2304756 - 1.0184384E+00 0.4407580 - 3.9957495E-01 0.3956766 -Rh D - 1.3951120E-01 1.0000000 -Rh F - 1.0949900E+00 1.0000000 -Rh S - 1.2357154E-02 1.0000000 -Rh P - 1.3666667E-02 1.0000000 -END - -basis "Pd_ma-SVP" SPHERICAL -Pd S - 8.4756400E+00 1.2392391 - 7.1657170E+00 -1.6563110 - 3.1821100E+00 -0.1317862 -Pd S - 1.3973644E+00 1.0000000 -Pd S - 6.0532956E-01 1.0000000 -Pd S - 1.0229514E-01 1.0000000 -Pd S - 3.7338973E-02 1.0000000 -Pd P - 4.2460970E+00 -0.8232410 - 3.3925940E+00 0.8708466 - 1.1975891E+00 0.6351223 - 5.2673751E-01 0.2722534 -Pd P - 2.0607094E-01 1.0000000 -Pd P - 3.7000000E-02 1.0000000 -Pd D - 7.3613291E+00 -0.0171999 - 2.6291037E+00 0.2331375 - 1.1292745E+00 0.4453639 - 4.4471660E-01 0.3929365 -Pd D - 1.5544894E-01 1.0000000 -Pd F - 1.2462900E+00 1.0000000 -Pd S - 1.2446324E-02 1.0000000 -Pd P - 1.2333333E-02 1.0000000 -END - -basis "Ag_ma-SVP" SPHERICAL -Ag S - 9.0884420E+00 -1.9808919 - 7.5407310E+00 2.7554513 - 2.7940050E+00 0.2271541 -Ag S - 1.4918136E+00 1.0000000 -Ag S - 6.3579159E-01 1.0000000 -Ag S - 1.0368414E-01 1.0000000 -Ag S - 3.7460004E-02 1.0000000 -Ag P - 4.4512400E+00 -0.9935210 - 3.6752630E+00 1.0500525 - 1.2610621E+00 0.6474753 - 5.4212477E-01 0.2562155 -Ag P - 2.0221617E-01 1.0000000 -Ag P - 4.1200000E-02 1.0000000 -Ag D - 7.7956672E+00 -0.0170429 - 2.8926510E+00 0.2344615 - 1.2474273E+00 0.4476588 - 4.9313818E-01 0.3906495 -Ag D - 1.7285033E-01 1.0000000 -Ag F - 1.3971100E+00 1.0000000 -Ag S - 1.2486668E-02 1.0000000 -Ag P - 1.3733333E-02 1.0000000 -END - -basis "Cd_ma-SVP" SPHERICAL -Cd S - 9.7270110E+00 -1.7930075 - 7.8375230E+00 2.6110319 - 5.0891940E+00 0.1074843 -Cd S - 1.4981738E+00 1.0000000 -Cd S - 6.7281383E-01 1.0000000 -Cd S - 1.3297425E-01 1.0000000 -Cd S - 4.6915090E-02 1.0000000 -Cd P - 4.7427160E+00 -1.0411923 - 3.9366550E+00 1.1003682 - 1.3569243E+00 0.6536664 - 5.8791570E-01 0.2463237 -Cd P - 2.1371240E-01 1.0000000 -Cd P - 5.1600000E-02 1.0000000 -Cd D - 7.8631041E+00 -0.0213762 - 3.2935059E+00 0.2259640 - 1.4503676E+00 0.4529440 - 5.9373317E-01 0.3921897 -Cd D - 2.1760142E-01 1.0000000 -Cd F - 1.5981300E+00 1.0000000 -Cd S - 1.5638363E-02 1.0000000 -Cd P - 1.7200000E-02 1.0000000 -END - -basis "In_ma-SVP" SPHERICAL -In S - 2.8352297E+02 0.0007013 - 2.3324282E+01 -0.0908874 - 1.6868027E+01 0.2809683 - 6.7866498E+00 -0.7069783 - 1.6782596E+00 0.9867164 - 7.8396870E-01 0.6256858 -In S - 1.8276655E+00 -0.3415164 - 8.3753493E-01 -0.5969672 -In S - 1.6643069E-01 1.0000000 -In S - 6.1143743E-02 1.0000000 -In P - 1.4699192E+01 0.0922480 - 8.8709038E+00 -0.3243703 - 1.1342906E+00 0.6116222 - 5.2667652E-01 0.1760964 -In P - 2.3284434E+00 1.0000000 -In P - 1.6859145E-01 1.0000000 -In P - 5.0070381E-02 1.0000000 -In D - 3.1378656E+01 0.0054007 - 1.8290046E+01 -0.0112086 - 3.2551895E+00 0.3038452 - 1.3874843E+00 0.5407811 - 5.4248963E-01 0.3823268 -In D - 1.8000000E-01 1.0000000 -In S - 2.0381248E-02 1.0000000 -In P - 1.6690127E-02 1.0000000 -END - -basis "Sn_ma-SVP" SPHERICAL -Sn S - 3.7595156E+02 0.0015225 - 2.3661818E+01 -0.1677607 - 1.9946281E+01 0.3398909 - 6.8240270E+00 -0.8444179 - 1.8771489E+00 0.9264695 - 8.2033199E-01 0.5309109 -Sn S - 1.0341550E+01 -0.0090331 - 1.3672524E+00 0.2298088 -Sn S - 1.8314844E-01 1.0000000 -Sn S - 6.9547226E-02 1.0000000 -Sn P - 2.1293598E+01 0.0371032 - 8.8171842E+00 -0.3235171 - 1.2347028E+00 0.8384676 - 5.7869143E-01 0.2329498 -Sn P - 2.5084050E+00 1.0000000 -Sn P - 2.1298578E-01 1.0000000 -Sn P - 6.7364585E-02 1.0000000 -Sn D - 3.9693023E+01 0.0039186 - 2.0852179E+01 -0.0068210 - 3.6907833E+00 0.2793842 - 1.5849405E+00 0.5260741 - 6.2772693E-01 0.3614947 -Sn D - 2.0500000E-01 1.0000000 -Sn S - 2.3182409E-02 1.0000000 -Sn P - 2.2454862E-02 1.0000000 -END - -basis "Sb_ma-SVP" SPHERICAL -Sb S - 3.7276139E+02 0.0015878 - 2.2689479E+01 -0.1502761 - 1.8391547E+01 0.3591581 - 7.6406271E+00 -0.7480509 - 1.9052000E+00 0.9201758 - 9.3007108E-01 0.4675408 -Sb S - 1.0584497E+01 -0.0148453 - 1.4680243E+00 0.3528949 -Sb S - 2.1621190E-01 1.0000000 -Sb S - 8.3546307E-02 1.0000000 -Sb P - 1.5926551E+01 0.1320695 - 1.0052739E+01 -0.4151115 - 1.2682184E+00 0.7419797 - 5.7196621E-01 0.1558077 -Sb P - 2.6190751E+00 1.0000000 -Sb P - 2.5183283E-01 1.0000000 -Sb P - 8.3389128E-02 1.0000000 -Sb D - 4.5485063E+01 0.0032556 - 1.8504060E+01 -0.0054953 - 3.9156032E+00 0.2798881 - 1.7142196E+00 0.5127338 - 6.9675478E-01 0.3328880 -Sb D - 2.3060000E-01 1.0000000 -Sb S - 2.7848769E-02 1.0000000 -Sb P - 2.7796376E-02 1.0000000 -END - -basis "Te_ma-SVP" SPHERICAL -Te S - 3.9647955E+02 0.0026308 - 2.1919773E+01 -0.1320352 - 1.8061271E+01 0.3620320 - 8.1403463E+00 -0.7559112 - 2.0705999E+00 0.7919293 - 9.7715185E-01 0.4055834 -Te S - 1.1263564E+01 -0.0152130 - 1.6122696E+00 0.3520214 -Te S - 2.5095402E-01 1.0000000 -Te S - 9.7478453E-02 1.0000000 -Te P - 1.7479502E+01 0.1151780 - 1.0433943E+01 -0.4120530 - 1.3623025E+00 0.7876058 - 5.9239616E-01 0.1528330 -Te P - 2.7961738E+00 1.0000000 -Te P - 2.9766401E-01 1.0000000 -Te P - 9.6151090E-02 1.0000000 -Te D - 5.0821836E+01 0.0033763 - 1.8884095E+01 -0.0035221 - 4.2527305E+00 0.2825422 - 1.8757557E+00 0.5203937 - 7.7069283E-01 0.3221354 -Te D - 2.5000000E-01 1.0000000 -Te S - 3.2492818E-02 1.0000000 -Te P - 3.2050363E-02 1.0000000 -END - -basis "I_ma-SVP" SPHERICAL -I S - 4.4590489E+02 0.0020037 - 2.3336842E+01 -0.1498940 - 1.9583446E+01 0.3643647 - 8.5112089E+00 -0.7553814 - 2.1996162E+00 0.8281636 - 1.0668970E+00 0.4216105 -I S - 1.1720548E+01 -0.0161602 - 1.7625986E+00 0.3527153 -I S - 2.8697476E-01 1.0000000 -I S - 1.1227610E-01 1.0000000 -I P - 2.0499027E+01 0.0771593 - 1.0558755E+01 -0.3837037 - 1.5015895E+00 0.8355417 - 6.4597173E-01 0.1678726 -I P - 3.0288657E+00 1.0000000 -I P - 3.4506592E-01 1.0000000 -I P - 1.1134514E-01 1.0000000 -I D - 5.1235355E+01 0.0040345 - 1.5616239E+01 -0.0050768 - 4.5266002E+00 0.2915107 - 2.0529809E+00 0.5114578 - 8.7640282E-01 0.3123203 -I D - 3.0900000E-01 1.0000000 -I S - 3.7425365E-02 1.0000000 -I P - 3.7115046E-02 1.0000000 -END - -basis "Xe_ma-SVP" SPHERICAL -Xe S - 6.4202482E+03 0.0002509 - 9.8354531E+02 0.0016252 - 2.1943881E+02 0.0046037 - 2.3012588E+01 -0.1469871 - 1.8048324E+01 0.5752487 -Xe S - 1.1752550E+01 0.6603842 - 6.2390917E+00 0.3847052 -Xe S - 2.6257211E+00 1.0000000 -Xe S - 1.2905043E+00 1.0000000 -Xe S - 3.6204185E-01 1.0000000 -Xe S - 1.4069888E-01 1.0000000 -Xe P - 1.9381433E+02 0.0009539 - 2.1725228E+01 0.0573934 - 9.8891606E+00 -0.2797427 -Xe P - 1.3960684E+01 -0.0509502 - 4.0928947E+00 0.3666921 - 2.2546815E+00 0.7261946 - 1.1546596E+00 0.3555587 -Xe P - 5.2321923E-01 1.0000000 -Xe P - 2.1945570E-01 1.0000000 -Xe P - 8.6158997E-02 1.0000000 -Xe D - 1.3560300E+02 0.0008187 - 3.8727063E+01 0.0060898 - 1.5377328E+01 -0.0092783 - 5.2602538E+00 0.2289079 - 2.6590627E+00 0.4443441 - 1.2938205E+00 0.3602948 -Xe D - 5.8050830E-01 1.0000000 -Xe D - 1.8000000E-01 1.0000000 -Xe F - 4.9652793E-01 1.0000000 -Xe F - 2.5000000E+00 1.0000000 -Xe S - 4.6899627E-02 1.0000000 -Xe P - 2.8719666E-02 1.0000000 -END - -basis "Cs_ma-SVP" SPHERICAL -Cs S - 5.8778113E+00 0.1285999 - 4.3631538E+00 -0.3463257 - 1.8048475E+00 0.6993064 -Cs S - 3.7485237E-01 1.0000000 -Cs S - 1.6384859E-01 1.0000000 -Cs S - 2.7230462E-02 1.0000000 -Cs S - 1.1991533E-02 1.0000000 -Cs P - 4.2751856E+00 0.0457231 - 1.9656663E+00 -0.2501996 - 4.7689195E-01 0.5566085 - 2.1529750E-01 0.5821855 -Cs P - 9.1450850E-02 1.0000000 -Cs P - 1.7592078E-02 1.0000000 -Cs D - 1.3300000E-01 1.0000000 -Cs D - 3.3216215E-02 1.0000000 -Cs S - 3.9971777E-03 1.0000000 -Cs P - 5.8640262E-03 1.0000000 -END - -basis "Ba_ma-SVP" SPHERICAL -Ba S - 2.3961900E+00 -5.9554767 - 2.2433050E+00 6.6805648 - 7.1740200E-01 -0.5705535 -Ba S - 2.7420074E-01 1.0000000 -Ba S - 4.0933264E-02 1.0000000 -Ba S - 1.8060156E-02 1.0000000 -Ba P - 2.9267420E+00 0.7981528 - 2.5207180E+00 -1.0707549 - 6.7578181E-01 0.3494078 - 3.1985845E-01 0.6504111 -Ba P - 1.3221792E-01 1.0000000 -Ba P - 3.3039565E-02 1.0000000 -Ba D - 9.6631500E-01 -0.9089380 - 8.9382800E-01 0.9472400 - 2.7319500E-01 0.3220570 - 1.0389100E-01 0.4732600 -Ba D - 3.5578000E-02 1.0000000 -Ba S - 6.0200521E-03 1.0000000 -Ba P - 1.1013188E-02 1.0000000 -END - -basis "La_ma-SVP" SPHERICAL -La S - 5.0873990E+00 -0.4417371 - 4.2709780E+00 0.8581249 -La S - 2.1823804E+00 1.0000000 -La S - 4.8954926E-01 1.0000000 -La S - 2.3292033E-01 1.0000000 -La S - 5.5595530E-02 1.0000000 -La S - 2.2795185E-02 1.0000000 -La P - 3.0251610E+00 -0.2858027 - 2.3820950E+00 0.5171836 - 6.7246658E-01 -0.4482312 - 3.2519427E-01 -0.5886484 -La P - 1.3635489E-01 1.0000000 -La P - 2.5100000E-02 1.0000000 -La D - 1.2667182E+00 -0.1744558 - 8.9049883E-01 0.2513724 - 3.2947291E-01 0.4460407 - 1.3398789E-01 0.4487828 -La D - 5.1275503E-02 1.0000000 -La F - 2.5683000E-01 1.0000000 -La S - 7.5983950E-03 1.0000000 -La P - 8.3666667E-03 1.0000000 -END - -basis "Ce_ma-SVP" SPHERICAL -Ce S - 6.6920681E+04 0.0000053 - 7.1424190E+03 0.0000629 - 1.1492279E+03 0.0004087 - 6.2604740E+02 0.0000805 - 1.3728130E+02 0.0035589 -Ce S - 3.6635533E+01 1.0000000 -Ce S - 2.5975592E+01 1.0000000 -Ce S - 1.1890000E+01 1.0000000 -Ce S - 3.0252142E+00 1.0000000 -Ce S - 1.5668772E+00 1.0000000 -Ce S - 5.9326815E-01 1.0000000 -Ce S - 2.6343106E-01 1.0000000 -Ce S - 4.9133748E-02 1.0000000 -Ce S - 2.0685546E-02 1.0000000 -Ce P - 3.2707562E+02 -0.0003349 - 1.0994564E+02 -0.0002626 - 2.1575916E+01 -0.0706709 - 1.3204880E+01 0.2480280 - 2.9004540E+00 -0.2583099 -Ce P - 6.4426597E+00 -0.1080925 - 3.7874569E+00 -0.2379997 - 1.8328215E+00 -0.1975399 -Ce P - 1.0537771E+00 1.0000000 -Ce P - 5.2732910E-01 1.0000000 -Ce P - 2.1315322E-01 1.0000000 -Ce P - 3.4898393E-02 1.0000000 -Ce D - 3.5143297E+02 0.0001541 - 1.1198286E+02 0.0007206 - 3.5871595E+01 0.0060156 - 1.3727132E+01 -0.0626603 - 7.4300190E+00 0.1802400 - 3.3622109E+00 0.4330748 -Ce D - 1.4312366E+00 1.0000000 -Ce D - 4.3709174E-01 1.0000000 -Ce D - 1.2735487E-01 1.0000000 -Ce F - 7.9378992E+01 0.0045767 - 2.8911397E+01 0.0334413 - 1.3740248E+01 0.0843183 - 6.2266296E+00 0.2105989 - 2.5207644E+00 0.3211819 -Ce F - 9.4811920E-01 1.0000000 -Ce F - 3.1387500E-01 1.0000000 -Ce G - 3.7110000E-01 1.0000000 -Ce S - 6.8951822E-03 1.0000000 -Ce P - 1.1632798E-02 1.0000000 -END - -basis "Pr_ma-SVP" SPHERICAL -Pr S - 6.6920681E+04 0.0000076 - 1.0906625E+04 0.0000516 - 2.6354147E+03 0.0002450 - 7.1390510E+02 0.0008772 - 1.4001390E+02 0.0041756 -Pr S - 3.8100154E+01 1.0000000 -Pr S - 2.7016551E+01 1.0000000 -Pr S - 1.2532872E+01 1.0000000 -Pr S - 3.1667950E+00 1.0000000 -Pr S - 1.6477546E+00 1.0000000 -Pr S - 6.1574974E-01 1.0000000 -Pr S - 2.7750298E-01 1.0000000 -Pr S - 5.2191416E-02 1.0000000 -Pr S - 2.1039700E-02 1.0000000 -Pr P - 3.3508596E+02 -0.0003968 - 1.0962390E+02 -0.0008848 - 2.2097167E+01 -0.0706034 - 1.3617750E+01 0.2474771 - 2.8337934E+00 -0.2577613 -Pr P - 6.4259834E+00 -0.1083397 - 4.0716446E+00 -0.2402734 - 1.8766169E+00 -0.1971794 -Pr P - 8.7659349E-01 1.0000000 -Pr P - 4.3730332E-01 1.0000000 -Pr P - 1.8792836E-01 1.0000000 -Pr P - 3.5682474E-02 1.0000000 -Pr D - 3.5429146E+02 0.0001930 - 1.0735616E+02 0.0009826 - 3.6668977E+01 0.0078354 - 1.4289045E+01 -0.0467815 - 7.3106670E+00 0.2022439 - 3.3824842E+00 0.4355224 -Pr D - 1.4547830E+00 1.0000000 -Pr D - 4.4101265E-01 1.0000000 -Pr D - 1.2674153E-01 1.0000000 -Pr F - 8.0308931E+01 0.0051085 - 2.9466394E+01 0.0405890 - 1.4273416E+01 0.0871823 - 6.9386164E+00 0.2085792 - 2.9117157E+00 0.3323529 -Pr F - 1.1227836E+00 1.0000000 -Pr F - 3.8494384E-01 1.0000000 -Pr G - 4.0950000E-01 1.0000000 -Pr S - 7.0132332E-03 1.0000000 -Pr P - 1.1894158E-02 1.0000000 -END - -basis "Nd_ma-SVP" SPHERICAL -Nd S - 6.7945590E+04 0.0000153 - 9.4044083E+03 0.0001267 - 2.0843177E+03 0.0006122 - 5.8698950E+02 0.0017739 - 1.4294060E+02 0.0053915 -Nd S - 3.9693624E+01 1.0000000 -Nd S - 2.8133555E+01 1.0000000 -Nd S - 1.3073870E+01 1.0000000 -Nd S - 3.3462733E+00 1.0000000 -Nd S - 1.7240490E+00 1.0000000 -Nd S - 6.4202941E-01 1.0000000 -Nd S - 2.8282445E-01 1.0000000 -Nd S - 5.1912354E-02 1.0000000 -Nd S - 2.1700000E-02 1.0000000 -Nd P - 3.3791791E+02 -0.0006868 - 1.0672631E+02 -0.0015787 - 2.2902022E+01 -0.0725415 - 1.4182627E+01 0.2473832 - 2.9833820E+00 -0.2591693 -Nd P - 6.6991805E+00 -0.1088082 - 4.1313898E+00 -0.2407576 - 1.9296522E+00 -0.1905322 -Nd P - 9.8289917E-01 1.0000000 -Nd P - 4.6725112E-01 1.0000000 -Nd P - 1.9101301E-01 1.0000000 -Nd P - 3.2216083E-02 1.0000000 -Nd D - 3.4997104E+02 0.0002533 - 1.0630916E+02 0.0019954 - 3.8084790E+01 0.0102640 - 1.5190267E+01 -0.0314794 - 7.3468425E+00 0.2239464 - 3.7457186E+00 0.4369505 -Nd D - 1.8206864E+00 1.0000000 -Nd D - 8.0467431E-01 1.0000000 -Nd D - 1.5580460E-01 1.0000000 -Nd F - 7.7665409E+01 0.0063308 - 2.9584871E+01 0.0431629 - 1.4306701E+01 0.0984138 - 6.7961132E+00 0.2216624 - 2.8312623E+00 0.3355812 -Nd F - 1.0716150E+00 1.0000000 -Nd F - 3.5287432E-01 1.0000000 -Nd G - 4.3120000E-01 1.0000000 -Nd S - 7.2333333E-03 1.0000000 -Nd P - 1.0738694E-02 1.0000000 -END - -basis "Pm_ma-SVP" SPHERICAL -Pm S - 6.9643016E+04 0.0000285 - 1.0512976E+04 0.0002191 - 2.3025578E+03 0.0011389 - 6.0432326E+02 0.0036893 - 1.5576230E+02 0.0077626 -Pm S - 4.3173805E+01 1.0000000 -Pm S - 2.7981875E+01 1.0000000 -Pm S - 1.3759168E+01 1.0000000 -Pm S - 3.4726212E+00 1.0000000 -Pm S - 1.7876810E+00 1.0000000 -Pm S - 6.6385933E-01 1.0000000 -Pm S - 2.9432287E-01 1.0000000 -Pm S - 5.3777377E-02 1.0000000 -Pm S - 2.2018457E-02 1.0000000 -Pm P - 3.3976458E+02 -0.0008553 - 1.0661583E+02 -0.0022085 - 2.3794945E+01 -0.0743833 - 1.4890098E+01 0.2449690 - 3.1414930E+00 -0.2635030 -Pm P - 6.8176926E+00 -0.1089019 - 4.2360891E+00 -0.2371851 - 1.8070701E+00 -0.1928219 -Pm P - 8.3763790E-01 1.0000000 -Pm P - 3.3437244E-01 1.0000000 -Pm P - 9.6665954E-02 1.0000000 -Pm P - 2.9345375E-02 1.0000000 -Pm D - 3.4078166E+02 0.0004009 - 1.0367954E+02 0.0026108 - 3.7212747E+01 0.0141681 - 1.6602822E+01 -0.0110245 - 7.1740013E+00 0.2428704 - 3.5481813E+00 0.4318290 -Pm D - 1.6031227E+00 1.0000000 -Pm D - 5.2788599E-01 1.0000000 -Pm D - 1.5181013E-01 1.0000000 -Pm F - 7.2470874E+01 0.0093295 - 2.9754673E+01 0.0480481 - 1.5159460E+01 0.1043472 - 7.3059159E+00 0.2337454 - 3.1235836E+00 0.3413428 -Pm F - 1.2296570E+00 1.0000000 -Pm F - 4.2651966E-01 1.0000000 -Pm G - 4.5190000E-01 1.0000000 -Pm S - 7.3394856E-03 1.0000000 -Pm P - 9.7817917E-03 1.0000000 -END - -basis "Sm_ma-SVP" SPHERICAL -Sm S - 7.0078184E+04 0.0000972 - 1.0598384E+04 0.0007304 - 2.4138660E+03 0.0035242 - 6.7774958E+02 0.0108737 - 2.0850730E+02 0.0178234 -Sm S - 3.9361835E+01 1.0000000 -Sm S - 2.8000118E+01 1.0000000 -Sm S - 1.4359901E+01 1.0000000 -Sm S - 3.6115081E+00 1.0000000 -Sm S - 1.8452437E+00 1.0000000 -Sm S - 6.8755399E-01 1.0000000 -Sm S - 3.0004688E-01 1.0000000 -Sm S - 5.3898523E-02 1.0000000 -Sm S - 2.2400000E-02 1.0000000 -Sm P - 3.6565286E+02 -0.0012197 - 1.0529774E+02 -0.0035909 - 2.4339551E+01 -0.0757311 - 1.5293514E+01 0.2447264 - 3.2101959E+00 -0.2598489 -Sm P - 7.1969927E+00 -0.1097764 - 4.3944609E+00 -0.2431141 - 1.8261131E+00 -0.1865260 -Sm P - 8.4185849E-01 1.0000000 -Sm P - 3.2255448E-01 1.0000000 -Sm P - 8.7960642E-02 1.0000000 -Sm P - 2.7281849E-02 1.0000000 -Sm D - 3.8842260E+02 0.0004326 - 1.1735866E+02 0.0034658 - 4.1345651E+01 0.0166329 - 2.0624529E+01 0.0059004 - 7.3511284E+00 0.2602042 - 3.8170409E+00 0.4319857 -Sm D - 1.8416227E+00 1.0000000 -Sm D - 7.8138452E-01 1.0000000 -Sm D - 1.5236207E-01 1.0000000 -Sm F - 7.4435310E+01 0.0102654 - 2.9270586E+01 0.0582667 - 1.4541852E+01 0.1150495 - 7.1263135E+00 0.2416133 - 3.0279047E+00 0.3453502 -Sm F - 1.1641117E+00 1.0000000 -Sm F - 3.8851335E-01 1.0000000 -Sm G - 4.6380000E-01 1.0000000 -Sm S - 7.4666668E-03 1.0000000 -Sm P - 9.0939497E-03 1.0000000 -END - -basis "Eu_ma-SVP" SPHERICAL -Eu S - 7.0059420E+04 0.0000992 - 1.0776235E+04 0.0007098 - 2.4824901E+03 0.0033691 - 7.0407506E+02 0.0102099 - 2.1679260E+02 0.0165931 -Eu S - 4.1471767E+01 1.0000000 -Eu S - 2.9498973E+01 1.0000000 -Eu S - 1.5057311E+01 1.0000000 -Eu S - 3.7727554E+00 1.0000000 -Eu S - 1.9221051E+00 1.0000000 -Eu S - 7.1313202E-01 1.0000000 -Eu S - 3.0957297E-01 1.0000000 -Eu S - 5.4890137E-02 1.0000000 -Eu S - 2.2706210E-02 1.0000000 -Eu P - 3.6381826E+02 -0.0018457 - 1.0532640E+02 -0.0055155 - 2.5605685E+01 -0.0758748 - 1.5746330E+01 0.2446952 - 3.3155465E+00 -0.2631027 -Eu P - 7.3890694E+00 -0.1098333 - 4.5696086E+00 -0.2431151 - 1.9405011E+00 -0.1861384 -Eu P - 9.0025203E-01 1.0000000 -Eu P - 3.4467925E-01 1.0000000 -Eu P - 9.9026562E-02 1.0000000 -Eu P - 2.7117030E-02 1.0000000 -Eu D - 3.8895843E+02 0.0004849 - 1.1825439E+02 0.0040595 - 4.4980830E+01 0.0160143 - 2.2794112E+01 0.0123934 - 7.7117340E+00 0.2704384 - 3.9281000E+00 0.4454216 -Eu D - 1.9018720E+00 1.0000000 -Eu D - 8.3079077E-01 1.0000000 -Eu D - 1.5011757E-01 1.0000000 -Eu F - 7.7583758E+01 0.0105530 - 3.0866597E+01 0.0588757 - 1.5180664E+01 0.1266200 - 7.2916026E+00 0.2533508 - 3.1127395E+00 0.3480084 -Eu F - 1.2059600E+00 1.0000000 -Eu F - 4.0570730E-01 1.0000000 -Eu G - 4.7520000E-01 1.0000000 -Eu S - 7.5687368E-03 1.0000000 -Eu P - 9.0390102E-03 1.0000000 -END - -basis "Gd_ma-SVP" SPHERICAL -Gd S - 7.0672989E+04 0.0001349 - 1.0580420E+04 0.0010050 - 2.4663123E+03 0.0046045 - 7.1368237E+02 0.0135782 - 2.2369591E+02 0.0209145 -Gd S - 4.2882441E+01 1.0000000 -Gd S - 3.0594961E+01 1.0000000 -Gd S - 1.5796293E+01 1.0000000 -Gd S - 3.9530123E+00 1.0000000 -Gd S - 2.0083477E+00 1.0000000 -Gd S - 7.4791440E-01 1.0000000 -Gd S - 3.2543426E-01 1.0000000 -Gd S - 5.8171880E-02 1.0000000 -Gd S - 2.3662469E-02 1.0000000 -Gd P - 3.6675975E+02 -0.0023558 - 9.9807078E+01 -0.0074173 - 2.5498862E+01 -0.0756042 - 1.5824827E+01 0.2445202 - 3.4693745E+00 -0.2640150 -Gd P - 8.2258168E+00 -0.1101658 - 4.7846927E+00 -0.2430998 - 2.0168766E+00 -0.1859311 -Gd P - 9.7079279E-01 1.0000000 -Gd P - 3.7486900E-01 1.0000000 -Gd P - 1.0441244E-01 1.0000000 -Gd P - 2.8325755E-02 1.0000000 -Gd D - 4.0572356E+02 0.0005872 - 1.2305345E+02 0.0051412 - 4.6085118E+01 0.0214490 - 2.0104383E+01 0.0295668 - 7.8258998E+00 0.2882396 - 3.9400714E+00 0.4497039 -Gd D - 1.8215864E+00 1.0000000 -Gd D - 5.9087479E-01 1.0000000 -Gd D - 1.6712976E-01 1.0000000 -Gd F - 8.3081389E+01 0.0107389 - 3.2747388E+01 0.0626684 - 1.6030307E+01 0.1376755 - 7.5799788E+00 0.2707061 - 3.2777593E+00 0.3442174 -Gd F - 1.3242581E+00 1.0000000 -Gd F - 4.6934193E-01 1.0000000 -Gd G - 4.7570000E-01 1.0000000 -Gd S - 7.8874898E-03 1.0000000 -Gd P - 9.4419185E-03 1.0000000 -END - -basis "Tb_ma-SVP" SPHERICAL -Tb S - 7.2673311E+04 0.0001457 - 1.0989650E+04 0.0011001 - 2.5210984E+03 0.0050318 - 7.2809478E+02 0.0148048 - 2.2699792E+02 0.0220068 -Tb S - 4.5989672E+01 1.0000000 -Tb S - 3.0473312E+01 1.0000000 -Tb S - 1.5779661E+01 1.0000000 -Tb S - 4.0279316E+00 1.0000000 -Tb S - 2.0672799E+00 1.0000000 -Tb S - 7.4668604E-01 1.0000000 -Tb S - 3.2664476E-01 1.0000000 -Tb S - 5.6909504E-02 1.0000000 -Tb S - 2.3027801E-02 1.0000000 -Tb P - 3.5714643E+02 -0.0030682 - 9.4399797E+01 -0.0093026 - 2.6370816E+01 -0.0758773 - 1.6578452E+01 0.2445074 - 3.7299581E+00 -0.2642570 -Tb P - 8.9783668E+00 -0.1120075 - 5.0058388E+00 -0.2421656 - 2.0767557E+00 -0.1856154 -Tb P - 1.0220961E+00 1.0000000 -Tb P - 3.8451204E-01 1.0000000 -Tb P - 9.3403626E-02 1.0000000 -Tb P - 2.9116324E-02 1.0000000 -Tb D - 4.1038724E+02 0.0007676 - 1.2450625E+02 0.0066619 - 4.6060724E+01 0.0279680 - 1.9254887E+01 0.0503482 - 7.7611677E+00 0.3015948 - 3.8319968E+00 0.4482134 -Tb D - 1.7333840E+00 1.0000000 -Tb D - 5.5146365E-01 1.0000000 -Tb D - 1.5354959E-01 1.0000000 -Tb F - 8.9372384E+01 0.0105480 - 3.4757223E+01 0.0659206 - 1.6680730E+01 0.1494311 - 7.8085812E+00 0.2813048 - 3.3636965E+00 0.3501310 -Tb F - 1.3483161E+00 1.0000000 -Tb F - 4.7311576E-01 1.0000000 -Tb G - 4.7760000E-01 1.0000000 -Tb S - 7.6759336E-03 1.0000000 -Tb P - 9.7054413E-03 1.0000000 -END - -basis "Dy_ma-SVP" SPHERICAL -Dy S - 7.8529948E+04 0.0001381 - 1.1854699E+04 0.0010361 - 2.7179950E+03 0.0048455 - 7.7814268E+02 0.0143837 - 2.4208688E+02 0.0216052 -Dy S - 4.8350674E+01 1.0000000 -Dy S - 3.1843931E+01 1.0000000 -Dy S - 1.6873742E+01 1.0000000 -Dy S - 4.2046140E+00 1.0000000 -Dy S - 2.1291156E+00 1.0000000 -Dy S - 7.8388754E-01 1.0000000 -Dy S - 3.4245229E-01 1.0000000 -Dy S - 5.9190583E-02 1.0000000 -Dy S - 2.3700815E-02 1.0000000 -Dy P - 3.7696797E+02 -0.0037871 - 9.8858656E+01 -0.0118771 - 2.6884229E+01 -0.0713627 - 1.6404089E+01 0.2413809 - 3.8008755E+00 -0.2687667 -Dy P - 1.1010202E+01 -0.1178421 - 5.4423046E+00 -0.2442521 - 2.0660770E+00 -0.1782731 -Dy P - 1.1129095E+00 1.0000000 -Dy P - 4.2234513E-01 1.0000000 -Dy P - 1.2007617E-01 1.0000000 -Dy P - 3.2387495E-02 1.0000000 -Dy D - 4.0890774E+02 0.0009799 - 1.2519030E+02 0.0073348 - 4.6688028E+01 0.0328790 - 1.8759769E+01 0.0634004 - 7.7821827E+00 0.3104575 - 3.7424994E+00 0.4433492 -Dy D - 1.6344044E+00 1.0000000 -Dy D - 4.8583613E-01 1.0000000 -Dy D - 1.3345802E-01 1.0000000 -Dy F - 8.6149633E+01 0.0132784 - 3.4717048E+01 0.0713851 - 1.6899122E+01 0.1581172 - 7.9036466E+00 0.2891260 - 3.4136465E+00 0.3496438 -Dy F - 1.3694069E+00 1.0000000 -Dy F - 4.7978951E-01 1.0000000 -Dy G - 4.7820000E-01 1.0000000 -Dy S - 7.9002718E-03 1.0000000 -Dy P - 1.0795832E-02 1.0000000 -END - -basis "Ho_ma-SVP" SPHERICAL -Ho S - 8.6373972E+04 0.0000790 - 1.3014200E+04 0.0005904 - 2.9742417E+03 0.0028044 - 8.4150102E+02 0.0083654 - 2.5812230E+02 0.0134175 -Ho S - 4.9797436E+01 1.0000000 -Ho S - 3.5619129E+01 1.0000000 -Ho S - 1.8132832E+01 1.0000000 -Ho S - 4.4388465E+00 1.0000000 -Ho S - 2.2178997E+00 1.0000000 -Ho S - 8.2910713E-01 1.0000000 -Ho S - 3.5754270E-01 1.0000000 -Ho S - 6.0448304E-02 1.0000000 -Ho S - 2.4325814E-02 1.0000000 -Ho P - 3.7506119E+02 -0.0046796 - 9.9913165E+01 -0.0141957 - 2.7864912E+01 -0.0676564 - 1.6549345E+01 0.2390912 - 3.9370382E+00 -0.2841918 -Ho P - 1.1888030E+01 -0.1290364 - 5.8162113E+00 -0.2287348 - 2.1380312E+00 -0.1772387 -Ho P - 1.5218673E+00 1.0000000 -Ho P - 6.2990396E-01 1.0000000 -Ho P - 2.4707353E-01 1.0000000 -Ho P - 3.8623979E-02 1.0000000 -Ho D - 4.5417722E+02 0.0010111 - 1.3809620E+02 0.0083338 - 5.2230008E+01 0.0356182 - 2.1837838E+01 0.0768201 - 8.5371238E+00 0.2922637 - 4.1763492E+00 0.4571680 -Ho D - 1.8539028E+00 1.0000000 -Ho D - 5.5365842E-01 1.0000000 -Ho D - 1.5020741E-01 1.0000000 -Ho F - 1.0824993E+02 0.0085765 - 4.0685433E+01 0.0629880 - 1.8662281E+01 0.1636569 - 8.3486301E+00 0.2958247 - 3.5665364E+00 0.3436942 -Ho F - 1.4413881E+00 1.0000000 -Ho F - 5.0707137E-01 1.0000000 -Ho G - 4.9850000E-01 1.0000000 -Ho S - 8.1086045E-03 1.0000000 -Ho P - 1.2874660E-02 1.0000000 -END - -basis "Er_ma-SVP" SPHERICAL -Er S - 8.9905088E+04 0.0000628 - 1.3532874E+04 0.0004766 - 3.0873042E+03 0.0022605 - 8.7091988E+02 0.0067086 - 2.6342620E+02 0.0108793 -Er S - 5.2500714E+01 1.0000000 -Er S - 3.7581382E+01 1.0000000 -Er S - 1.8912972E+01 1.0000000 -Er S - 4.6239214E+00 1.0000000 -Er S - 2.3041931E+00 1.0000000 -Er S - 8.5863413E-01 1.0000000 -Er S - 3.7110263E-01 1.0000000 -Er S - 6.1662491E-02 1.0000000 -Er S - 2.4584445E-02 1.0000000 -Er P - 4.1460237E+02 -0.0048622 - 1.0884330E+02 -0.0159546 - 3.1617030E+01 -0.0562626 - 1.6756354E+01 0.2340598 - 4.3246812E+00 -0.3082137 -Er P - 1.2016230E+01 -0.1460590 - 6.0054176E+00 -0.2136160 - 2.4556283E+00 -0.1772469 -Er P - 1.6586351E+00 1.0000000 -Er P - 6.8003410E-01 1.0000000 -Er P - 2.7167236E-01 1.0000000 -Er P - 6.8570273E-02 1.0000000 -Er P - 2.6118405E-02 1.0000000 -Er D - 4.4245729E+02 0.0014479 - 1.3420247E+02 0.0115477 - 5.1740820E+01 0.0468473 - 2.1674728E+01 0.1040830 - 8.6565948E+00 0.2884340 - 4.2019653E+00 0.4498330 -Er D - 1.8425606E+00 1.0000000 -Er D - 5.3932759E-01 1.0000000 -Er D - 1.4463367E-01 1.0000000 -Er F - 9.7460421E+01 0.0114576 - 3.7497555E+01 0.0721561 - 1.8142214E+01 0.1659653 - 8.6138852E+00 0.2906270 - 3.7452822E+00 0.3524109 -Er F - 1.4954025E+00 1.0000000 -Er F - 5.2001168E-01 1.0000000 -Er G - 5.0180000E-01 1.0000000 -Er S - 8.1948151E-03 1.0000000 -Er P - 8.7061351E-03 1.0000000 -END - -basis "Tm_ma-SVP" SPHERICAL -Tm S - 9.1965759E+04 0.0000554 - 1.3821594E+04 0.0004277 - 3.1437522E+03 0.0020204 - 8.8260128E+02 0.0059395 - 2.6184789E+02 0.0096767 -Tm S - 5.5446251E+01 1.0000000 -Tm S - 3.9701307E+01 1.0000000 -Tm S - 1.9614500E+01 1.0000000 -Tm S - 4.8055266E+00 1.0000000 -Tm S - 2.3958622E+00 1.0000000 -Tm S - 8.8600033E-01 1.0000000 -Tm S - 3.8296646E-01 1.0000000 -Tm S - 6.3324394E-02 1.0000000 -Tm S - 2.4839453E-02 1.0000000 -Tm P - 4.4774035E+02 -0.0056083 - 1.2661598E+02 -0.0157407 - 4.2846030E+01 -0.0356932 - 1.4620144E+01 0.2370723 - 5.3826925E+00 -0.3060657 -Tm P - 1.1997380E+01 -0.1526048 - 9.6939489E+00 -0.2049454 - 2.0511563E+00 -0.1927719 -Tm P - 3.5246020E+00 1.0000000 -Tm P - 1.0748213E+00 1.0000000 -Tm P - 3.9017416E-01 1.0000000 -Tm P - 8.6765808E-02 1.0000000 -Tm P - 2.8346700E-02 1.0000000 -Tm D - 4.6365232E+02 0.0015382 - 1.4085623E+02 0.0124313 - 5.3717360E+01 0.0510983 - 2.2468684E+01 0.1127925 - 8.9380983E+00 0.2945210 - 4.3437773E+00 0.4466711 -Tm D - 1.9183720E+00 1.0000000 -Tm D - 5.4418575E-01 1.0000000 -Tm D - 1.4117025E-01 1.0000000 -Tm F - 9.6827799E+01 0.0127578 - 4.0949653E+01 0.0630029 - 1.9695397E+01 0.1758684 - 8.7315557E+00 0.3096751 - 3.6689468E+00 0.3508535 -Tm F - 1.4459430E+00 1.0000000 -Tm F - 5.0245035E-01 1.0000000 -Tm G - 5.0660000E-01 1.0000000 -Tm S - 8.2798177E-03 1.0000000 -Tm P - 9.4488999E-03 1.0000000 -END - -basis "Yb_ma-SVP" SPHERICAL -Yb S - 9.1989726E+04 0.0000522 - 1.3799297E+04 0.0003676 - 3.0960050E+03 0.0018368 - 8.6911012E+02 0.0050840 - 2.5089341E+02 0.0088606 -Yb S - 5.8413770E+01 1.0000000 -Yb S - 4.1782847E+01 1.0000000 -Yb S - 2.0259772E+01 1.0000000 -Yb S - 4.9937685E+00 1.0000000 -Yb S - 2.4825730E+00 1.0000000 -Yb S - 9.1759460E-01 1.0000000 -Yb S - 3.8551515E-01 1.0000000 -Yb S - 6.1370083E-02 1.0000000 -Yb S - 2.4997100E-02 1.0000000 -Yb P - 4.1686701E+02 -0.0162685 - 9.6481418E+01 -0.0581622 - 4.0013960E+01 -0.0425016 - 1.5610361E+01 0.2391217 - 6.0887652E+00 -0.3058229 -Yb P - 8.3561524E+00 -0.1700142 - 7.2255442E+00 -0.2029775 - 1.9208085E+00 -0.1928904 -Yb P - 3.7770765E+00 1.0000000 -Yb P - 1.0545932E+00 1.0000000 -Yb P - 3.7562762E-01 1.0000000 -Yb P - 7.9149271E-02 1.0000000 -Yb P - 2.5355671E-02 1.0000000 -Yb D - 3.8896483E+02 0.0025515 - 1.3749130E+02 0.0145286 - 5.5792346E+01 0.0609916 - 2.2571827E+01 0.1441248 - 9.0035643E+00 0.2872118 - 4.2976890E+00 0.4454542 -Yb D - 1.8355581E+00 1.0000000 -Yb D - 5.1822930E-01 1.0000000 -Yb D - 1.5172123E-01 1.0000000 -Yb F - 1.0601035E+02 0.0099659 - 3.9247515E+01 0.0730229 - 1.7204384E+01 0.1972175 - 7.3139368E+00 0.3063872 - 2.9896508E+00 0.3038507 -Yb F - 1.1471116E+00 1.0000000 -Yb F - 3.8042268E-01 1.0000000 -Yb G - 5.1330000E-01 1.0000000 -Yb S - 8.3323666E-03 1.0000000 -Yb P - 8.4518903E-03 1.0000000 -END - -basis "Lu_ma-SVP" SPHERICAL -Lu S - 9.5170171E+04 0.0000220 - 1.5488460E+04 0.0001458 - 3.7762466E+03 0.0006520 - 1.0790522E+03 0.0020387 - 2.6895401E+02 0.0051271 -Lu S - 6.3480151E+01 1.0000000 -Lu S - 4.5178237E+01 1.0000000 -Lu S - 2.1463101E+01 1.0000000 -Lu S - 5.3501285E+00 1.0000000 -Lu S - 2.6784324E+00 1.0000000 -Lu S - 1.0286996E+00 1.0000000 -Lu S - 4.4065582E-01 1.0000000 -Lu S - 7.9102478E-02 1.0000000 -Lu S - 3.1295760E-02 1.0000000 -Lu P - 4.8941245E+02 -0.0059173 - 1.3395374E+02 -0.0173745 - 4.5499231E+01 -0.0354363 - 1.5561272E+01 0.2370267 - 5.8487825E+00 -0.3071598 -Lu P - 1.2304491E+01 -0.1533530 - 1.1051197E+01 -0.2041124 - 2.0069549E+00 -0.1927422 -Lu P - 3.7750600E+00 1.0000000 -Lu P - 1.1351251E+00 1.0000000 -Lu P - 4.0414349E-01 1.0000000 -Lu P - 8.1876438E-02 1.0000000 -Lu P - 2.9091072E-02 1.0000000 -Lu D - 4.8798257E+02 0.0022004 - 1.4693407E+02 0.0179615 - 5.5761580E+01 0.0741336 - 2.2898742E+01 0.1615892 - 9.1045788E+00 0.3081688 - 4.1457846E+00 0.4486015 -Lu D - 1.7383364E+00 1.0000000 -Lu D - 4.7338644E-01 1.0000000 -Lu D - 1.2126581E-01 1.0000000 -Lu F - 1.1027466E+02 0.0104731 - 4.1223249E+01 0.0750055 - 1.7728967E+01 0.2026200 - 7.4262393E+00 0.3060133 - 3.0434595E+00 0.2934909 -Lu F - 1.1752463E+00 1.0000000 -Lu F - 3.8920483E-01 1.0000000 -Lu G - 7.0090000E-01 1.0000000 -Lu S - 1.0431920E-02 1.0000000 -Lu P - 9.6970239E-03 1.0000000 -END - -basis "Hf_ma-SVP" SPHERICAL -Hf S - 1.4592485E+01 -0.8019630 - 1.1547491E+01 1.5261603 -Hf S - 4.9112974E+00 1.0000000 -Hf S - 7.9665469E-01 1.0000000 -Hf S - 3.4234073E-01 1.0000000 -Hf S - 9.8109198E-02 1.0000000 -Hf S - 3.6190984E-02 1.0000000 -Hf P - 6.7265310E+00 0.6507621 - 5.9599790E+00 -0.8371351 - 1.0921117E+00 0.5057051 - 4.9702823E-01 0.5196539 -Hf P - 2.0258974E-01 1.0000000 -Hf P - 3.3600000E-02 1.0000000 -Hf D - 3.9820623E+00 -0.0424460 - 1.3077988E+00 0.1840923 - 5.3272310E-01 0.4148442 - 2.0564954E-01 0.4422430 -Hf D - 7.3099859E-02 1.0000000 -Hf F - 3.1547000E-01 1.0000000 -Hf S - 1.2063661E-02 1.0000000 -Hf P - 1.1200000E-02 1.0000000 -END - -basis "Ta_ma-SVP" SPHERICAL -Ta S - 1.4400000E+01 0.9934330 - 1.2000000E+01 -1.6510078 -Ta S - 5.0701477E+00 1.0000000 -Ta S - 8.6033356E-01 1.0000000 -Ta S - 3.7158939E-01 1.0000000 -Ta S - 1.0745336E-01 1.0000000 -Ta S - 3.9142777E-02 1.0000000 -Ta P - 7.4188720E+00 0.2697970 - 5.6984100E+00 -0.4696887 - 1.1777212E+00 0.5090510 - 5.4478534E-01 0.5229816 -Ta P - 2.2309270E-01 1.0000000 -Ta P - 4.3100000E-02 1.0000000 -Ta D - 3.9738796E+00 -0.0527993 - 1.4528885E+00 0.1855832 - 6.1042909E-01 0.4295907 - 2.4216277E-01 0.4349723 -Ta D - 8.7909318E-02 1.0000000 -Ta F - 3.7386000E-01 1.0000000 -Ta S - 1.3047592E-02 1.0000000 -Ta P - 1.4366667E-02 1.0000000 -END - -basis "W_ma-SVP" SPHERICAL -W S - 1.5000000E+01 -0.5331551 - 1.2000000E+01 1.0014142 -W S - 5.2610968E+00 1.0000000 -W S - 9.2785370E-01 1.0000000 -W S - 4.0334458E-01 1.0000000 -W S - 1.1585977E-01 1.0000000 -W S - 4.1800474E-02 1.0000000 -W P - 7.2496570E+00 0.4585727 - 6.0848760E+00 -0.6672069 - 1.2523778E+00 0.5209035 - 5.8569209E-01 0.5188569 -W P - 2.4106964E-01 1.0000000 -W P - 4.0300000E-02 1.0000000 -W D - 4.0131231E+00 -0.0634165 - 1.6237452E+00 0.1845273 - 6.9187452E-01 0.4412168 - 2.7865835E-01 0.4315841 -W D - 1.0225296E-01 1.0000000 -W F - 4.3199000E-01 1.0000000 -W S - 1.3933491E-02 1.0000000 -W P - 1.3433333E-02 1.0000000 -END - -basis "Re_ma-SVP" SPHERICAL -Re S - 1.4781862E+01 -1.1395194 - 1.2324075E+01 1.9371421 -Re S - 5.5098597E+00 1.0000000 -Re S - 9.8874105E-01 1.0000000 -Re S - 4.2833312E-01 1.0000000 -Re S - 1.2296805E-01 1.0000000 -Re S - 4.3949852E-02 1.0000000 -Re P - 7.4040050E+00 0.5451094 - 6.3502060E+00 -0.7609606 - 1.3311713E+00 0.5325228 - 6.2659601E-01 0.5148305 -Re P - 2.5922719E-01 1.0000000 -Re P - 4.8300000E-02 1.0000000 -Re D - 4.0616275E+00 -0.0766673 - 1.8487943E+00 0.1806750 - 7.8702048E-01 0.4516077 - 3.2069843E-01 0.4326124 -Re D - 1.1892743E-01 1.0000000 -Re F - 4.8989000E-01 1.0000000 -Re S - 1.4649951E-02 1.0000000 -Re P - 1.6100000E-02 1.0000000 -END - -basis "Os_ma-SVP" SPHERICAL -Os S - 1.5286736E+01 -1.0647114 - 1.2700638E+01 1.8433193 -Os S - 5.7094833E+00 1.0000000 -Os S - 1.0689229E+00 1.0000000 -Os S - 4.6783544E-01 1.0000000 -Os S - 1.3253457E-01 1.0000000 -Os S - 4.7101983E-02 1.0000000 -Os P - 7.9362790E+00 0.3389937 - 6.3036410E+00 -0.5637944 - 1.4351580E+00 0.5236004 - 6.8442750E-01 0.5244534 -Os P - 2.8347395E-01 1.0000000 -Os P - 5.8100000E-02 1.0000000 -Os D - 3.5808150E+00 -0.4277393 - 3.1961650E+00 0.4450140 - 1.0550226E+00 0.4368946 - 4.1588407E-01 0.4822061 -Os D - 1.4653508E-01 1.0000000 -Os F - 5.5065000E-01 1.0000000 -Os S - 1.5700661E-02 1.0000000 -Os P - 1.9366667E-02 1.0000000 -END - -basis "Ir_ma-SVP" SPHERICAL -Ir S - 1.5293709E+01 -1.6731900 - 1.3573682E+01 2.3934379 -Ir S - 5.8213437E+00 1.0000000 -Ir S - 1.1520364E+00 1.0000000 -Ir S - 5.1104895E-01 1.0000000 -Ir S - 1.4084044E-01 1.0000000 -Ir S - 4.9828673E-02 1.0000000 -Ir P - 8.6697960E+00 0.2146919 - 6.2456140E+00 -0.4486307 - 1.5657036E+00 0.5065339 - 7.5577413E-01 0.5405227 -Ir P - 3.1306011E-01 1.0000000 -Ir P - 5.4800000E-02 1.0000000 -Ir D - 3.6994850E+00 -0.5484016 - 3.3617430E+00 0.5683543 - 1.1177054E+00 0.4430438 - 4.4322535E-01 0.4707839 -Ir D - 1.5641305E-01 1.0000000 -Ir F - 6.1008000E-01 1.0000000 -Ir S - 1.6609558E-02 1.0000000 -Ir P - 1.8266667E-02 1.0000000 -END - -basis "Pt_ma-SVP" SPHERICAL -Pt S - 1.6559563E+01 -0.5380880 - 1.3892440E+01 0.9140216 -Pt S - 5.8531045E+00 1.0000000 -Pt S - 1.2498641E+00 1.0000000 -Pt S - 5.5606439E-01 1.0000000 -Pt S - 1.3793094E-01 1.0000000 -Pt S - 4.8989034E-02 1.0000000 -Pt P - 8.1000000E+00 0.7295561 - 7.2000000E+00 -0.9544181 - 1.5588403E+00 0.5714049 - 7.3230402E-01 0.4950823 -Pt P - 3.0270485E-01 1.0000000 -Pt P - 5.0000000E-02 1.0000000 -Pt D - 4.6299537E+00 -0.0877745 - 2.1980241E+00 0.2115836 - 9.3629991E-01 0.4653386 - 3.7160028E-01 0.4112917 -Pt D - 1.3155929E-01 1.0000000 -Pt F - 6.6813000E-01 1.0000000 -Pt S - 1.6329678E-02 1.0000000 -Pt P - 1.6666667E-02 1.0000000 -END - -basis "Au_ma-SVP" SPHERICAL -Au S - 2.0115299E+01 -0.1591072 - 1.2193477E+01 0.7910553 -Au S - 6.0735294E+00 1.0000000 -Au S - 1.3174452E+00 1.0000000 -Au S - 5.8596768E-01 1.0000000 -Au S - 1.3875427E-01 1.0000000 -Au S - 4.8876986E-02 1.0000000 -Au P - 8.6096650E+00 0.5005302 - 7.3353260E+00 -0.7268158 - 1.6575296E+00 0.5731551 - 7.8159310E-01 0.4957907 -Au P - 3.2384841E-01 1.0000000 -Au P - 5.4000000E-02 1.0000000 -Au D - 4.1439490E+00 -0.3709957 - 3.5682570E+00 0.4019723 - 1.2345757E+00 0.4600199 - 4.8190232E-01 0.4615213 -Au D - 1.6490637E-01 1.0000000 -Au F - 7.2482000E-01 1.0000000 -Au S - 1.6292329E-02 1.0000000 -Au P - 1.8000000E-02 1.0000000 -END - -basis "Hg_ma-SVP" SPHERICAL -Hg S - 2.6842049E+01 -0.0268451 - 1.0320909E+01 0.8177128 -Hg S - 6.3656242E+00 1.0000000 -Hg S - 1.3898932E+00 1.0000000 -Hg S - 6.3706743E-01 1.0000000 -Hg S - 1.6047725E-01 1.0000000 -Hg S - 5.6410423E-02 1.0000000 -Hg P - 9.7729900E+00 0.2121094 - 7.1690950E+00 -0.4402634 - 1.7559568E+00 0.5840631 - 8.3145670E-01 0.4935975 -Hg P - 3.4494918E-01 1.0000000 -Hg P - 7.0000000E-02 1.0000000 -Hg D - 4.2800000E+00 -0.3203341 - 3.4800000E+00 0.3774847 - 1.2535870E+00 0.4834228 - 5.0841367E-01 0.4349352 -Hg D - 1.8501599E-01 1.0000000 -Hg F - 7.9569000E-01 1.0000000 -Hg S - 1.8803474E-02 1.0000000 -Hg P - 2.3333333E-02 1.0000000 -END - -basis "Tl_ma-SVP" SPHERICAL -Tl S - 4.5356925E+01 0.0050938 - 2.0278843E+01 -0.1480570 - 1.4420612E+01 0.3676845 - 6.2161910E+00 -0.6682039 - 1.5002511E+00 0.9623281 - 7.6330879E-01 0.3317600 -Tl S - 7.8193195E+00 -0.0188286 - 1.3176904E+00 0.3209343 -Tl S - 1.7643545E-01 1.0000000 -Tl S - 6.5296835E-02 1.0000000 -Tl P - 9.0323058E+00 0.2273884 - 7.5356420E+00 -0.3511798 - 1.0521422E+00 0.2569009 - 5.0303933E-01 0.0845499 -Tl P - 2.0067661E+00 1.0000000 -Tl P - 1.6675605E-01 1.0000000 -Tl P - 4.8596401E-02 1.0000000 -Tl D - 9.4421941E+00 0.0582508 - 7.4410003E+00 -0.1178920 - 1.9831618E+00 0.3423206 - 9.1671749E-01 0.4755728 - 3.9647208E-01 0.3052803 -Tl D - 1.5500000E-01 1.0000000 -Tl S - 2.1765612E-02 1.0000000 -Tl P - 1.6198800E-02 1.0000000 -END - -basis "Pb_ma-SVP" SPHERICAL -Pb S - 5.5727520E+01 0.0029681 - 2.0302913E+01 -0.1435263 - 1.4558629E+01 0.3755419 - 6.5370531E+00 -0.6725310 - 1.5933901E+00 0.9588753 - 8.3051420E-01 0.3259363 -Pb S - 8.0719474E+00 -0.0204121 - 1.4165737E+00 0.3286583 -Pb S - 2.0418933E-01 1.0000000 -Pb S - 7.7159008E-02 1.0000000 -Pb P - 9.5531412E+00 0.2054294 - 7.5327685E+00 -0.3640759 - 1.1185540E+00 0.3221748 - 5.3739855E-01 0.0966777 -Pb P - 2.1359870E+00 1.0000000 -Pb P - 2.0027495E-01 1.0000000 -Pb P - 6.3408012E-02 1.0000000 -Pb D - 1.3494506E+01 0.0115710 - 7.0609770E+00 -0.0667466 - 2.1581835E+00 0.3397876 - 1.0148541E+00 0.4852304 - 4.4632673E-01 0.2968292 -Pb D - 1.7500000E-01 1.0000000 -Pb S - 2.5719669E-02 1.0000000 -Pb P - 2.1136004E-02 1.0000000 -END - -basis "Bi_ma-SVP" SPHERICAL -Bi S - 1.7519632E+02 0.0008028 - 1.9820148E+01 -0.1462446 - 1.4960110E+01 0.3743572 - 6.7065786E+00 -0.6847602 - 1.7391968E+00 0.9096732 - 9.4504731E-01 0.3869580 -Bi S - 8.4636833E+00 -0.0200372 - 1.5317839E+00 0.3105441 -Bi S - 2.3405392E-01 1.0000000 -Bi S - 9.0268815E-02 1.0000000 -Bi P - 1.0672046E+01 0.1439126 - 7.1992186E+00 -0.3799461 - 1.5359698E+00 0.5326803 - 7.2201276E-01 0.2303770 -Bi P - 2.8508662E+00 1.0000000 -Bi P - 2.3769419E-01 1.0000000 -Bi P - 7.8768140E-02 1.0000000 -Bi D - 1.5834274E+01 0.0085063 - 7.0956896E+00 -0.0659544 - 2.3363137E+00 0.3370716 - 1.1208861E+00 0.4912872 - 5.0309487E-01 0.2909593 -Bi D - 2.0000000E-01 1.0000000 -Bi S - 3.0089605E-02 1.0000000 -Bi P - 2.6256047E-02 1.0000000 -END - -basis "Po_ma-SVP" SPHERICAL -Po S - 2.7813784E+02 0.0009169 - 1.9659291E+01 -0.1471301 - 1.5016230E+01 0.3879041 - 7.1149979E+00 -0.6705997 - 1.7879214E+00 0.9121293 - 9.4021655E-01 0.2915376 -Po S - 8.7584162E+00 -0.0215614 - 1.6503946E+00 0.3163899 -Po S - 2.6329582E-01 1.0000000 -Po S - 1.0190654E-01 1.0000000 -Po P - 1.0445946E+01 0.2363184 - 8.0293102E+00 -0.4501782 - 1.3588798E+00 0.4416033 - 6.6829183E-01 0.1457529 -Po P - 2.4460635E+00 1.0000000 -Po P - 2.7242943E-01 1.0000000 -Po P - 8.8796031E-02 1.0000000 -Po D - 1.8292670E+01 0.0072031 - 7.1695579E+00 -0.0661605 - 2.5029225E+00 0.3436345 - 1.2115945E+00 0.5052910 - 5.4713334E-01 0.2830116 -Po D - 2.1500000E-01 1.0000000 -Po S - 3.3968848E-02 1.0000000 -Po P - 2.9598677E-02 1.0000000 -END - -basis "At_ma-SVP" SPHERICAL -At S - 3.0323376E+02 0.0006350 - 2.0289449E+01 -0.1382317 - 1.5383783E+01 0.3833319 - 7.4702184E+00 -0.6683756 - 1.8731608E+00 0.9154588 - 9.7426848E-01 0.2555957 -At S - 8.9610112E+00 -0.0230930 - 1.7804284E+00 0.3169064 -At S - 2.9269461E-01 1.0000000 -At S - 1.1395353E-01 1.0000000 -At P - 1.0722023E+01 0.2619487 - 8.4823339E+00 -0.4660723 - 1.3474291E+00 0.4211985 - 6.2824011E-01 0.1064322 -At P - 2.4814897E+00 1.0000000 -At P - 3.1036518E-01 1.0000000 -At P - 1.0144862E-01 1.0000000 -At D - 2.0799820E+01 0.0065228 - 7.1664617E+00 -0.0677809 - 2.6934397E+00 0.3395499 - 1.3175112E+00 0.5089956 - 5.9997066E-01 0.2752677 -At D - 2.3500000E-01 1.0000000 -At S - 3.7984510E-02 1.0000000 -At P - 3.3816207E-02 1.0000000 -END - -basis "Rn_ma-SVP" SPHERICAL -Rn S - 5.1877442E+03 0.0001610 - 7.6814491E+02 0.0010508 - 1.5935182E+02 0.0027375 - 2.1863433E+01 -0.5504590 - 1.8388690E+01 0.7832137 -Rn S - 2.4816226E+01 -0.0826368 - 7.2923302E+00 1.0926256 -Rn S - 2.0850437E+00 1.0000000 -Rn S - 1.0915246E+00 1.0000000 -Rn S - 3.4915708E-01 1.0000000 -Rn S - 1.3648423E-01 1.0000000 -Rn P - 1.9468919E+02 0.0002627 - 1.1210014E+01 0.1995230 - 7.5298316E+00 -0.4599448 -Rn P - 9.0845000E+00 -0.2309392 - 6.2631490E+00 0.3974761 - 2.2545194E+00 0.8302669 - 1.1180667E+00 0.5146701 -Rn P - 4.7444493E-01 1.0000000 -Rn P - 2.0172355E-01 1.0000000 -Rn P - 7.9503144E-02 1.0000000 -Rn D - 7.5302724E+01 0.0007359 - 1.7965914E+01 0.0089491 - 7.3741298E+00 -0.0766417 - 3.2296259E+00 0.2297540 - 1.7937841E+00 0.4399150 - 9.4633320E-01 0.3525940 -Rn D - 4.6860482E-01 1.0000000 -Rn D - 2.0000000E-01 1.0000000 -Rn F - 4.1806000E-01 1.0000000 -Rn F - 2.1000000E+00 1.0000000 -Rn S - 4.5494743E-02 1.0000000 -Rn P - 2.6501048E-02 1.0000000 -END - diff --git a/src/basis/libraries/ma-svpp b/src/basis/libraries/ma-svpp deleted file mode 100644 index 76ab667100..0000000000 --- a/src/basis/libraries/ma-svpp +++ /dev/null @@ -1,3680 +0,0 @@ -# ma-svp(p) -# Elements References -# -------- ---------- -# H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn: F. Weigend, R. Ahlrichs Phys. Chem. Chem. Phys. 7 3297, (2005); J. Zheng, X. Xu, and D. G. Truhlar Theor. Chem. Acc. 128, 295-305 (2010) -# -basis "H_ma-svp(p)" SPHERICAL -H S - 1.3010701E+01 0.0196822 - 1.9622572E+00 0.1379652 - 4.4453796E-01 0.4783193 -H S - 1.2194962E-01 1.0000000 -END - -basis "He_ma-svp(p)" SPHERICAL -He S - 3.8354937E+01 0.0238143 - 5.7689081E+00 0.1549091 - 1.2399407E+00 0.4699810 -He S - 2.9757816E-01 1.0000000 -He P - 1.0000000E+00 1.0000000 -He S - 9.9192720E-02 1.0000000 -He P - 3.3333333E-01 1.0000000 -END - -basis "Li_ma-svp(p)" SPHERICAL -Li S - 2.6627786E+02 0.0064920 - 4.0069783E+01 0.0477479 - 9.0559944E+00 0.2026880 - 2.4503009E+00 0.4860657 - 7.2209572E-01 0.4362698 -Li S - 5.2810885E-02 1.0000000 -Li S - 2.0960949E-02 1.0000000 -Li P - 1.4500000E+00 0.2586000 - 3.0000000E-01 1.0000000 -Li P - 8.2000000E-02 1.0000000 -Li S - 6.9869829E-03 1.0000000 -Li P - 2.7333333E-02 1.0000000 -END - -basis "Be_ma-svp(p)" SPHERICAL -Be S - 5.1518616E+02 0.0055615 - 7.7511038E+01 0.0411901 - 1.7552482E+01 0.1791338 - 4.8028941E+00 0.4473672 - 1.4516214E+00 0.4200958 -Be S - 1.3281634E-01 1.0000000 -Be S - 4.5837372E-02 1.0000000 -Be P - 3.6316917E+00 -0.0290340 - 7.1695694E-01 -0.1687785 - 1.9541933E-01 -0.5140342 -Be P - 6.0515466E-02 1.0000000 -Be S - 1.5279124E-02 1.0000000 -Be P - 2.0171822E-02 1.0000000 -END - -basis "B_ma-svp(p)" SPHERICAL -B S - 8.3931830E+02 -0.0055929 - 1.2626465E+02 -0.0415655 - 2.8620601E+01 -0.1829982 - 7.8793723E+00 -0.4654039 - 2.4088857E+00 -0.4417388 -B S - 2.5105109E-01 1.0000000 -B S - 8.3648866E-02 1.0000000 -B P - 6.0332224E+00 -0.0356037 - 1.2499158E+00 -0.1989578 - 3.3871676E-01 -0.5085020 -B P - 9.6415632E-02 1.0000000 -B D - 5.0000000E-01 1.0000000 -B S - 2.7882955E-02 1.0000000 -B P - 3.2138544E-02 1.0000000 -END - -basis "C_ma-svp(p)" SPHERICAL -C S - 1.2384017E+03 0.0054569 - 1.8629005E+02 0.0406384 - 4.2251176E+01 0.1802559 - 1.1676558E+01 0.4631512 - 3.5930506E+00 0.4408717 -C S - 4.0245147E-01 1.0000000 -C S - 1.3090183E-01 1.0000000 -C P - 9.4680971E+00 0.0383879 - 2.0103545E+00 0.2111703 - 5.4771005E-01 0.5132817 -C P - 1.5268614E-01 1.0000000 -C D - 8.0000000E-01 1.0000000 -C S - 4.3633942E-02 1.0000000 -C P - 5.0895379E-02 1.0000000 -END - -basis "N_ma-svp(p)" SPHERICAL -N S - 1.7128416E+03 -0.0053934 - 2.5764813E+02 -0.0402216 - 5.8458246E+01 -0.1793114 - 1.6198368E+01 -0.4637632 - 5.0052601E+00 -0.4417142 -N S - 5.8731857E-01 1.0000000 -N S - 1.8764592E-01 1.0000000 -N P - 1.3571470E+01 -0.0400724 - 2.9257373E+00 -0.2180705 - 7.9927751E-01 -0.5129447 -N P - 2.1954348E-01 1.0000000 -N D - 1.0000000E+00 1.0000000 -N S - 6.2548641E-02 1.0000000 -N P - 7.3181160E-02 1.0000000 -END - -basis "O_ma-svp(p)" SPHERICAL -O S - 2.2661768E+03 -0.0053432 - 3.4087010E+02 -0.0398900 - 7.7363135E+01 -0.1785391 - 2.1479645E+01 -0.4642768 - 6.6589433E+00 -0.4430975 -O S - 8.0975976E-01 1.0000000 -O S - 2.5530772E-01 1.0000000 -O P - 1.7721504E+01 0.0433946 - 3.8635505E+00 0.2309412 - 1.0480921E+00 0.5137531 -O P - 2.7641544E-01 1.0000000 -O D - 1.2000000E+00 1.0000000 -O S - 8.5102574E-02 1.0000000 -O P - 9.2138481E-02 1.0000000 -END - -basis "F_ma-svp(p)" SPHERICAL -F S - 2.8948326E+03 -0.0053408 - 4.3541939E+02 -0.0399043 - 9.8843329E+01 -0.1791277 - 2.7485198E+01 -0.4675809 - 8.5405498E+00 -0.4465313 -F S - 1.0654578E+00 1.0000000 -F S - 3.3247347E-01 1.0000000 -F P - 2.2696634E+01 -0.0452129 - 4.9872339E+00 -0.2375432 - 1.3491614E+00 -0.5128735 -F P - 3.4829882E-01 1.0000000 -F D - 1.4000000E+00 1.0000000 -F S - 1.1082449E-01 1.0000000 -F P - 1.1609961E-01 1.0000000 -END - -basis "Ne_ma-svp(p)" SPHERICAL -Ne S - 3.5989737E+03 -0.0053259 - 5.4132073E+02 -0.0398174 - 1.2290450E+02 -0.1791436 - 3.4216617E+01 -0.4689358 - 1.0650584E+01 -0.4478254 -Ne S - 1.3545954E+00 1.0000000 -Ne S - 4.1919363E-01 1.0000000 -Ne P - 2.8424054E+01 -0.0460319 - 6.2822511E+00 -0.2399318 - 1.6978715E+00 -0.5087172 -Ne P - 4.3300700E-01 1.0000000 -Ne D - 1.8880000E+00 1.0000000 -Ne S - 1.3973121E-01 1.0000000 -Ne P - 1.4433567E-01 1.0000000 -END - -basis "Na_ma-svp(p)" SPHERICAL -Na S - 4.0982004E+03 -0.0058536 - 6.1649374E+02 -0.0436472 - 1.3996644E+02 -0.1943147 - 3.9073441E+01 -0.4868507 - 1.1929847E+01 -0.4188171 -Na S - 2.0659966E+01 0.0859497 - 1.9838861E+00 -0.5635914 - 6.4836324E-01 -0.5195401 -Na S - 5.2443967E-02 1.0000000 -Na S - 2.8048161E-02 1.0000000 -Na P - 7.5401862E+01 0.0154354 - 1.7274819E+01 0.0997383 - 5.1842347E+00 0.3120959 - 1.6601212E+00 0.4929567 - 5.1232529E-01 0.3242040 -Na P - 5.2000000E-02 1.0000000 -Na D - 1.3100000E-01 1.0000000 -Na S - 9.3493869E-03 1.0000000 -Na P - 1.7333333E-02 1.0000000 -END - -basis "Mg_ma-svp(p)" SPHERICAL -Mg S - 4.9538339E+03 -0.0057779 - 7.4518044E+02 -0.0431248 - 1.6921605E+02 -0.1926822 - 4.7300672E+01 -0.4864144 - 1.4461337E+01 -0.4255089 -Mg S - 2.4768175E+01 0.0879570 - 2.4940945E+00 -0.5516506 - 8.7807585E-01 -0.5344329 -Mg S - 8.7212782E-02 1.0000000 -Mg S - 3.3599294E-02 1.0000000 -Mg P - 9.8053010E+01 -0.0144806 - 2.2586932E+01 -0.0954958 - 6.8391510E+00 -0.3078767 - 2.2332844E+00 -0.4993629 - 7.1606599E-01 -0.3150348 -Mg P - 1.8914796E-01 1.0000000 -Mg P - 5.3768755E-02 1.0000000 -Mg D - 1.0100000E-01 1.0000000 -Mg S - 1.1199765E-02 1.0000000 -Mg P - 1.7922918E-02 1.0000000 -END - -basis "Al_ma-svp(p)" SPHERICAL -Al S - 5.8875727E+03 0.0013483 - 8.8561226E+02 0.0100716 - 2.0113605E+02 0.0451325 - 5.6284975E+01 0.1146127 - 1.7229551E+01 0.1015961 -Al S - 2.9340250E+01 0.0693475 - 3.0439630E+00 -0.4252812 - 1.1285540E+00 -0.4144983 -Al S - 1.4234175E-01 1.0000000 -Al S - 5.4400192E-02 1.0000000 -Al P - 1.4511919E+02 0.0063963 - 3.3717895E+01 0.0441894 - 1.0369863E+01 0.1558158 - 3.5135616E+00 0.2863529 - 1.1980050E+00 0.2292142 -Al P - 2.6583006E-01 1.0000000 -Al P - 7.1003362E-02 1.0000000 -Al D - 3.0000000E-01 1.0000000 -Al S - 1.8133397E-02 1.0000000 -Al P - 2.3667787E-02 1.0000000 -END - -basis "Si_ma-svp(p)" SPHERICAL -Si S - 6.9037119E+03 0.0013374 - 1.0384346E+03 0.0099967 - 2.3587581E+02 0.0449102 - 6.6069385E+01 0.1146364 - 2.0247946E+01 0.1028006 -Si S - 3.4353482E+01 0.0708373 - 3.6370788E+00 -0.4302884 - 1.4002049E+00 -0.4138277 -Si S - 2.0484415E-01 1.0000000 -Si S - 7.7994095E-02 1.0000000 -Si P - 1.7983907E+02 0.0061917 - 4.1907259E+01 0.0433994 - 1.2955294E+01 0.1563202 - 4.4383267E+00 0.2942000 - 1.5462248E+00 0.2353682 -Si P - 3.5607612E-01 1.0000000 -Si P - 1.0008514E-01 1.0000000 -Si D - 3.5000000E-01 1.0000000 -Si S - 2.5998032E-02 1.0000000 -Si P - 3.3361713E-02 1.0000000 -END - -basis "P_ma-svp(p)" SPHERICAL -P S - 8.0024795E+03 0.0057503 - 1.2036814E+03 0.0430076 - 2.7344227E+02 0.1936399 - 7.6655542E+01 0.4965169 - 2.3516927E+01 0.4498326 -P S - 3.9791683E+01 0.0951881 - 4.2770343E+00 -0.5764984 - 1.6940257E+00 -0.5423958 -P S - 2.7567675E-01 1.0000000 -P S - 1.0495590E-01 1.0000000 -P P - 2.1950756E+02 0.0092101 - 5.1274155E+01 0.0654098 - 1.5921596E+01 0.2403373 - 5.5069913E+00 0.4631832 - 1.9537719E+00 0.3739256 -P P - 4.7803398E-01 1.0000000 -P P - 1.3657953E-01 1.0000000 -P D - 4.5000000E-01 1.0000000 -P S - 3.4985300E-02 1.0000000 -P P - 4.5526509E-02 1.0000000 -END - -basis "S_ma-svp(p)" SPHERICAL -S S - 9.1849303E+03 -0.0022294 - 1.3815106E+03 -0.0166830 - 3.1387148E+02 -0.0752624 - 8.8053871E+01 -0.1937683 - 2.7039915E+01 -0.1771802 -S S - 4.5648731E+01 -0.1073606 - 4.9664522E+00 0.6506629 - 2.0116242E+00 0.5971216 -S S - 3.5661077E-01 1.0000000 -S S - 1.3507221E-01 1.0000000 -S P - 2.6198233E+02 -0.0092730 - 6.1306895E+01 -0.0665477 - 1.9103730E+01 -0.2482860 - 6.6567720E+00 -0.4870385 - 2.3959635E+00 -0.3933785 -S P - 6.1776162E-01 1.0000000 -S P - 1.6993377E-01 1.0000000 -S D - 5.5000000E-01 1.0000000 -S S - 4.5024072E-02 1.0000000 -S P - 5.6644590E-02 1.0000000 -END - -basis "Cl_ma-svp(p)" SPHERICAL -Cl S - 1.0449828E+04 0.0019708 - 1.5717365E+03 0.0147547 - 3.5712066E+02 0.0666791 - 1.0025186E+02 0.1722892 - 3.0812728E+01 0.1588379 -Cl S - 5.1923789E+01 -0.1000930 - 5.7045761E+00 0.6084175 - 2.3508377E+00 0.5435215 -Cl S - 4.4605125E-01 1.0000000 -Cl S - 1.6848856E-01 1.0000000 -Cl P - 3.0766791E+02 -0.0087801 - 7.2102016E+01 -0.0635634 - 2.2532680E+01 -0.2401643 - 7.8991765E+00 -0.4779887 - 2.8767268E+00 -0.3851585 -Cl P - 7.7459364E-01 1.0000000 -Cl P - 2.1037700E-01 1.0000000 -Cl D - 6.5000000E-01 1.0000000 -Cl S - 5.6162854E-02 1.0000000 -Cl P - 7.0125666E-02 1.0000000 -END - -basis "Ar_ma-svp(p)" SPHERICAL -Ar S - 1.1797120E+04 0.0020214 - 1.7743523E+03 0.0151399 - 4.0318876E+02 0.0685254 - 1.1324934E+02 0.1776293 - 3.4835298E+01 0.1649650 -Ar S - 5.8614775E+01 -0.1034339 - 6.4922045E+00 0.6313337 - 2.7117014E+00 0.5488757 -Ar S - 5.4412975E-01 1.0000000 -Ar S - 2.0517411E-01 1.0000000 -Ar P - 3.5628707E+02 -0.0087322 - 8.3593133E+01 -0.0636803 - 2.6186704E+01 -0.2431191 - 9.2257276E+00 -0.4895607 - 3.3922755E+00 -0.3922919 -Ar P - 9.4740534E-01 1.0000000 -Ar P - 2.5659135E-01 1.0000000 -Ar D - 6.9600000E-01 1.0000000 -Ar S - 6.8391370E-02 1.0000000 -Ar P - 8.5530450E-02 1.0000000 -END - -basis "K_ma-svp(p)" SPHERICAL -K S - 3.1478747E+04 0.0039839 - 4.7268876E+03 0.0305018 - 1.0754345E+03 0.1507375 - 3.0339811E+02 0.5191294 - 9.8327113E+01 1.0366957 - 3.3636222E+01 0.7639896 -K S - 6.5639210E+01 -0.2824262 - 7.3162592E+00 1.6914936 - 2.8902580E+00 1.2965332 -K S - 4.5459749E+00 -0.0076344 - 7.0404124E-01 0.0256357 - 2.8266889E-01 0.0166069 -K S - 2.9058164E-02 1.0000000 -K S - 1.2111638E-02 1.0000000 -K P - 3.6122492E+02 0.0209065 - 8.4670222E+01 0.1504364 - 2.6469088E+01 0.5544006 - 9.2658078E+00 1.0409010 - 3.3423388E+00 0.6782534 -K P - 1.5100876E+00 0.7524819 - 5.6568375E-01 1.3708585 - 2.0817008E-01 0.6604763 -K P - 4.1737000E-02 1.0000000 -K D - 3.5300000E-01 1.0000000 -K D - 9.8000000E-02 1.0000000 -K S - 4.0372127E-03 1.0000000 -K P - 1.3912333E-02 1.0000000 -END - -basis "Ca_ma-svp(p)" SPHERICAL -Ca S - 3.5138714E+04 0.0039483 - 5.2764111E+03 0.0302342 - 1.2004693E+03 0.1495202 - 3.3871811E+02 0.5159735 - 1.0985386E+02 1.0339510 - 3.7608880E+01 0.7693793 -Ca S - 7.3107978E+01 -0.2826853 - 8.2407706E+00 1.6796092 - 3.2959813E+00 1.2803766 -Ca S - 5.2341801E+00 -0.0076869 - 8.4187221E-01 0.0253824 - 3.6510294E-01 0.0165122 -Ca S - 5.1222403E-02 1.0000000 -Ca S - 1.9825111E-02 1.0000000 -Ca P - 4.1311314E+02 0.0203271 - 9.6935786E+01 0.1473028 - 3.0372155E+01 0.5488717 - 1.0684777E+01 1.0440660 - 3.8821258E+00 0.6865349 -Ca P - 1.7993016E+00 0.7541025 - 6.9189057E-01 1.3409297 - 2.6364024E-01 0.5639199 -Ca P - 7.4979000E-02 1.0000000 -Ca D - 5.4979094E+00 0.0737700 - 1.3177128E+00 0.2605285 - 3.2188683E-01 0.4523384 -Ca D - 7.0528615E-02 1.0000000 -Ca S - 6.6083705E-03 1.0000000 -Ca P - 2.4993000E-02 1.0000000 -END - -basis "Sc_ma-svp(p)" SPHERICAL -Sc S - 3.8956082E+04 0.0039293 - 5.8495734E+03 0.0300932 - 1.3308813E+03 0.1489037 - 3.7555534E+02 0.5146428 - 1.2187261E+02 1.0337708 - 4.1760244E+01 0.7743685 -Sc S - 8.1060634E+01 -0.2831855 - 9.2059824E+00 1.6770807 - 3.7063216E+00 1.2594734 -Sc S - 5.9888910E+00 -0.0077821 - 9.7363432E-01 0.0254997 - 4.2041019E-01 0.0161916 -Sc S - 5.9440552E-02 1.0000000 -Sc S - 2.2897806E-02 1.0000000 -Sc P - 4.6631481E+02 0.0199843 - 1.0951217E+02 0.1456104 - 3.4375922E+01 0.5468747 - 1.2142097E+01 1.0479006 - 4.4336768E+00 0.6889489 -Sc P - 2.0971292E+00 0.7561921 - 8.0977607E-01 1.3178212 - 3.0834047E-01 0.5431227 -Sc P - 8.9748000E-02 1.0000000 -Sc D - 1.9240335E+01 0.0270391 - 5.1178996E+00 0.1380368 - 1.6554279E+00 0.3486909 - 5.4016356E-01 0.4859419 -Sc D - 1.6211215E-01 1.0000000 -Sc S - 7.6326021E-03 1.0000000 -Sc P - 2.9916000E-02 1.0000000 -END - -basis "Ti_ma-svp(p)" SPHERICAL -Ti S - 4.2961512E+04 0.0039128 - 6.4509759E+03 0.0299698 - 1.4677211E+03 0.1483635 - 4.1420997E+02 0.5134729 - 1.3448716E+02 1.0335365 - 4.6122210E+01 0.7785423 -Ti S - 8.9447763E+01 -0.2838540 - 1.0223346E+01 1.6772785 - 4.1353774E+00 1.2411928 -Ti S - 6.7896181E+00 -0.0078400 - 1.1106731E+00 0.0254955 - 4.7565976E-01 0.0160612 -Ti S - 6.5986957E-02 1.0000000 -Ti S - 2.5210342E-02 1.0000000 -Ti P - 5.2203685E+02 0.0197542 - 1.2268649E+02 0.1446068 - 3.8572904E+01 0.5466900 - 1.3672169E+01 1.0531648 - 5.0118529E+00 0.6911121 -Ti P - 2.4131928E+00 0.7580344 - 9.3252270E-01 1.3036241 - 3.5429058E-01 0.5363865 -Ti P - 1.0156100E-01 1.0000000 -Ti D - 2.3465126E+01 0.0265364 - 6.3332594E+00 0.1379645 - 2.0766490E+00 0.3531264 - 6.9027362E-01 0.4864712 -Ti D - 2.1088739E-01 1.0000000 -Ti S - 8.4034474E-03 1.0000000 -Ti P - 3.3853667E-02 1.0000000 -END - -basis "V_ma-svp(p)" SPHERICAL -V S - 4.7160376E+04 0.0014499 - 7.0814111E+03 0.0111064 - 1.6111621E+03 0.0550054 - 4.5472941E+02 0.1906025 - 1.4771321E+02 0.3843502 - 5.0699539E+01 0.2909555 -V S - 9.8262493E+01 -0.1094234 - 1.1294293E+01 0.6453949 - 4.5853360E+00 0.4711788 -V S - 7.6359690E+00 -0.2245495 - 1.2539837E+00 0.7259485 - 5.3271935E-01 0.4556058 -V S - 7.2246240E-02 1.0000000 -V S - 2.7358087E-02 1.0000000 -V P - 5.8055045E+02 0.0097315 - 1.3652341E+02 0.0715312 - 4.2983959E+01 0.2719769 - 1.5282799E+01 0.5261899 - 5.6202495E+00 0.3445253 -V P - 2.7485386E+00 0.3404040 - 1.0618550E+00 0.5798400 - 4.0235519E-01 0.2391164 -V P - 1.1124800E-01 1.0000000 -V D - 2.7358434E+01 0.0266419 - 7.4540604E+00 0.1399531 - 2.4633918E+00 0.3575107 - 8.2480925E-01 0.4848835 -V D - 2.5257905E-01 1.0000000 -V S - 9.1193625E-03 1.0000000 -V P - 3.7082667E-02 1.0000000 -END - -basis "Cr_ma-svp(p)" SPHERICAL -Cr S - 5.1528086E+04 0.0014406 - 7.7372103E+03 0.0110362 - 1.7603748E+03 0.0546767 - 4.9687707E+02 0.1896504 - 1.6146521E+02 0.3829541 - 5.5466352E+01 0.2909005 -Cr S - 1.0754733E+02 -0.1093228 - 1.2408672E+01 0.6447260 - 5.0423629E+00 0.4626271 -Cr S - 8.5461640E+00 -0.2271101 - 1.3900441E+00 0.7330153 - 5.6066603E-01 0.4422557 -Cr S - 7.1483706E-02 1.0000000 -Cr S - 2.8250688E-02 1.0000000 -Cr P - 6.4048536E+02 0.0096127 - 1.5069711E+02 0.0708898 - 4.7503755E+01 0.2706526 - 1.6934120E+01 0.5243734 - 6.2409681E+00 0.3410799 -Cr P - 3.0885463E+00 0.3397399 - 1.1791048E+00 0.5727206 - 4.3369774E-01 0.2458273 -Cr P - 1.2067500E-01 1.0000000 -Cr D - 2.7559479E+01 0.0306125 - 7.4687020E+00 0.1559327 - 2.4345904E+00 0.3698442 - 7.8244755E-01 0.4707112 -Cr D - 2.1995774E-01 1.0000000 -Cr S - 9.4168959E-03 1.0000000 -Cr P - 4.0225000E-02 1.0000000 -END - -basis "Mn_ma-svp(p)" SPHERICAL -Mn S - 5.6137009E+04 0.0014321 - 8.4292064E+03 0.0109725 - 1.9178277E+03 0.0543825 - 5.4136230E+02 0.1888434 - 1.7600069E+02 0.3819803 - 6.0500477E+01 0.2915677 -Mn S - 1.1717283E+02 -0.1093366 - 1.3596973E+01 0.6430504 - 5.5483996E+00 0.4584897 -Mn S - 9.4662854E+00 -0.2253898 - 1.5595006E+00 0.7230776 - 6.5230206E-01 0.4530072 -Mn S - 8.4003734E-02 1.0000000 -Mn S - 3.1256099E-02 1.0000000 -Mn P - 7.0600498E+02 0.0095056 - 1.6619729E+02 0.0703563 - 5.2452062E+01 0.2700556 - 1.8746933E+01 0.5257434 - 6.9282992E+00 0.3425403 -Mn P - 3.4772205E+00 0.3399407 - 1.3406906E+00 0.5720384 - 5.0498803E-01 0.2384761 -Mn P - 1.2765000E-01 1.0000000 -Mn D - 3.5423265E+01 0.0269853 - 9.7814221E+00 0.1438346 - 3.2673489E+00 0.3641896 - 1.1026472E+00 0.4815267 -Mn D - 3.3743206E-01 1.0000000 -Mn S - 1.0418700E-02 1.0000000 -Mn P - 4.2550000E-02 1.0000000 -END - -basis "Fe_ma-svp(p)" SPHERICAL -Fe S - 6.0923641E+04 0.0014302 - 9.1478894E+03 0.0109588 - 2.0813506E+03 0.0543326 - 5.8755977E+02 0.1888500 - 1.9109044E+02 0.3825307 - 6.5732730E+01 0.2930834 -Fe S - 1.2725892E+02 -0.1096456 - 1.4830913E+01 0.6438763 - 6.0653307E+00 0.4547235 -Fe S - 1.0449944E+01 -0.2253964 - 1.7245228E+00 0.7216440 - 7.1772177E-01 0.4498549 -Fe S - 9.1449828E-02 1.0000000 -Fe S - 3.3706691E-02 1.0000000 -Fe P - 7.7343751E+02 0.0094326 - 1.8215150E+02 0.0700296 - 5.7547273E+01 0.2699365 - 2.0614989E+01 0.5270001 - 7.6348558E+00 0.3428415 -Fe P - 3.8719328E+00 0.3397440 - 1.4924724E+00 0.5684259 - 5.6061285E-01 0.2364937 -Fe P - 1.3491500E-01 1.0000000 -Fe D - 3.8968133E+01 0.0278797 - 1.0800067E+01 0.1485832 - 3.6136458E+00 0.3690548 - 1.2129968E+00 0.4774510 -Fe D - 3.6524393E-01 1.0000000 -Fe S - 1.1235564E-02 1.0000000 -Fe P - 4.4971667E-02 1.0000000 -END - -basis "Co_ma-svp(p)" SPHERICAL -Co S - 6.5902208E+04 0.0014285 - 9.8953896E+03 0.0109461 - 2.2514306E+03 0.0542860 - 6.3561097E+02 0.1888518 - 2.0678821E+02 0.3830163 - 7.1179243E+01 0.2944355 -Co S - 1.3777268E+02 -0.1099022 - 1.6118079E+01 0.6445554 - 6.6030328E+00 0.4511679 -Co S - 1.1479916E+01 -0.2259385 - 1.8956426E+00 0.7223141 - 7.8466232E-01 0.4490381 -Co S - 9.8425774E-02 1.0000000 -Co S - 3.5945742E-02 1.0000000 -Co P - 8.4364359E+02 0.0093866 - 1.9876387E+02 0.0698802 - 6.2854963E+01 0.2703707 - 2.2562842E+01 0.5290479 - 8.3713209E+00 0.3435703 -Co P - 4.2858720E+00 0.3402800 - 1.6508042E+00 0.5669339 - 6.1834231E-01 0.2361798 -Co P - 1.4130800E-01 1.0000000 -Co D - 4.2927868E+01 0.0284878 - 1.1942533E+01 0.1520695 - 4.0046496E+00 0.3731091 - 1.3413194E+00 0.4754984 -Co D - 4.0015010E-01 1.0000000 -Co S - 1.1981914E-02 1.0000000 -Co P - 4.7102667E-02 1.0000000 -END - -basis "Ni_ma-svp(p)" SPHERICAL -Ni S - 7.1074803E+04 0.0014260 - 1.0672021E+04 0.0109282 - 2.4281389E+03 0.0542126 - 6.8553595E+02 0.1887477 - 2.2310073E+02 0.3832462 - 7.6842014E+01 0.2955064 -Ni S - 1.4871122E+02 -0.1101444 - 1.7459155E+01 0.6452143 - 7.1625281E+00 0.4479784 -Ni S - 1.2556137E+01 -0.2264540 - 2.0735740E+00 0.7232096 - 8.5382641E-01 0.4486803 -Ni S - 1.0536766E-01 1.0000000 -Ni S - 3.8134088E-02 1.0000000 -Ni P - 9.1673609E+02 0.0093440 - 2.1606140E+02 0.0697374 - 6.8383915E+01 0.2707350 - 2.4593844E+01 0.5307830 - 9.1392960E+00 0.3441023 -Ni P - 4.7193372E+00 0.3407608 - 1.8161849E+00 0.5658017 - 6.7840751E-01 0.2361672 -Ni P - 1.4658800E-01 1.0000000 -Ni D - 4.7093832E+01 0.0289823 - 1.3146464E+01 0.1549500 - 4.4170549E+00 0.3763312 - 1.4771565E+00 0.4736510 -Ni D - 4.3735922E-01 1.0000000 -Ni S - 1.2711363E-02 1.0000000 -Ni P - 4.8862667E-02 1.0000000 -END - -basis "Cu_ma-svp(p)" SPHERICAL -Cu S - 7.6381348E+04 0.0014336 - 1.1468777E+04 0.0109867 - 2.6094246E+03 0.0545137 - 7.3675033E+02 0.1899013 - 2.3982420E+02 0.3858196 - 8.2656829E+01 0.2979061 -Cu S - 1.6013544E+02 -0.1114678 - 1.8834178E+01 0.6534930 - 7.7176596E+00 0.4477053 -Cu S - 1.3710847E+01 -0.2287091 - 2.2349896E+00 0.7346442 - 8.7818360E-01 0.4327307 -Cu S - 8.7187458E-02 1.0000000 -Cu S - 3.2969115E-02 1.0000000 -Cu P - 9.9124076E+02 0.0093878 - 2.3369376E+02 0.0702083 - 7.4020931E+01 0.2732352 - 2.6664967E+01 0.5358079 - 9.9192087E+00 0.3457579 -Cu P - 5.1519554E+00 0.3422911 - 1.9638206E+00 0.5645659 - 7.1560097E-01 0.2407858 -Cu P - 1.5506500E-01 1.0000000 -Cu D - 4.7335050E+01 0.0323755 - 1.3161666E+01 0.1681022 - 4.3693777E+00 0.3847771 - 1.4132925E+00 0.4614788 -Cu D - 3.8878001E-01 1.0000000 -Cu S - 1.0989705E-02 1.0000000 -Cu P - 5.1688333E-02 1.0000000 -END - -basis "Zn_ma-svp(p)" SPHERICAL -Zn S - 8.2000712E+04 0.0014211 - 1.2312472E+04 0.0108915 - 2.8013944E+03 0.0540572 - 7.9099424E+02 0.1884746 - 2.5756551E+02 0.3834655 - 8.8814933E+01 0.2972379 -Zn S - 1.7186354E+02 -0.1105185 - 2.0302535E+01 0.6460772 - 8.3464123E+00 0.4422012 -Zn S - 1.4847537E+01 -0.2270531 - 2.4495030E+00 0.7243322 - 9.9845822E-01 0.4483650 -Zn S - 1.1891308E-01 1.0000000 -Zn S - 4.2297429E-02 1.0000000 -Zn P - 1.0715185E+03 0.0092768 - 2.5269712E+02 0.0695411 - 8.0100829E+01 0.2715677 - 2.8903393E+01 0.5340136 - 1.0768900E+01 0.3450132 -Zn P - 5.6446213E+00 0.3412960 - 2.1678291E+00 0.5639052 - 8.0540898E-01 0.2367611 -Zn P - 1.6245500E-01 1.0000000 -Zn D - 5.6088939E+01 0.0295889 - 1.5751909E+01 0.1587257 - 5.3115812E+00 0.3797623 - 1.7737905E+00 0.4689896 -Zn D - 5.1975584E-01 1.0000000 -Zn S - 1.4099143E-02 1.0000000 -Zn P - 5.4151667E-02 1.0000000 -END - -basis "Ga_ma-svp(p)" SPHERICAL -Ga S - 8.7842126E+04 0.0014272 - 1.3189496E+04 0.0109389 - 3.0009482E+03 0.0543082 - 8.4738426E+02 0.1895106 - 2.7600981E+02 0.3861519 - 9.5216672E+01 0.3005108 -Ga S - 1.8400704E+02 -0.1112446 - 2.1827051E+01 0.6483132 - 9.0026964E+00 0.4435838 -Ga S - 1.6033177E+01 -0.2301430 - 2.6707725E+00 0.7294686 - 1.1252834E+00 0.4621498 -Ga S - 1.5967609E-01 1.0000000 -Ga S - 5.7643045E-02 1.0000000 -Ga P - 1.1672666E+03 0.0090974 - 2.7538063E+02 0.0684563 - 8.7375073E+01 0.2692229 - 3.1597255E+01 0.5350790 - 1.1824123E+01 0.3527906 -Ga P - 6.2881845E+00 0.3393824 - 2.5199853E+00 0.5687195 - 1.0169726E+00 0.2771769 -Ga P - 2.4748374E-01 1.0000000 -Ga P - 6.6685294E-02 1.0000000 -Ga D - 6.5354238E+01 0.0273701 - 1.8504657E+01 0.1509946 - 6.3179621E+00 0.3748533 - 2.1641389E+00 0.4751061 -Ga D - 6.6693093E-01 1.0000000 -Ga D - 2.0700000E-01 1.0000000 -Ga S - 1.9214348E-02 1.0000000 -Ga P - 2.2228431E-02 1.0000000 -END - -basis "Ge_ma-svp(p)" SPHERICAL -Ge S - 9.3889837E+04 0.0014234 - 1.4097498E+04 0.0109108 - 3.2075477E+03 0.0541837 - 9.0576727E+02 0.1892282 - 2.9511015E+02 0.3861285 - 1.0184713E+02 0.3016405 -Ge S - 1.9656720E+02 -0.1111877 - 2.3405293E+01 0.6461601 - 9.6839117E+00 0.4418890 -Ge S - 1.7269737E+01 -0.2302742 - 2.8964622E+00 0.7301717 - 1.2553621E+00 0.4619722 -Ge S - 2.0213081E-01 1.0000000 -Ge S - 7.3867911E-02 1.0000000 -Ge P - 1.2592086E+03 0.0090115 - 2.9715626E+02 0.0679868 - 9.4353388E+01 0.2685386 - 3.4176330E+01 0.5365965 - 1.2816140E+01 0.3563351 -Ge P - 6.8471030E+00 0.3390069 - 2.7717364E+00 0.5680937 - 1.1458418E+00 0.2724654 -Ge P - 3.0679632E-01 1.0000000 -Ge P - 8.9283644E-02 1.0000000 -Ge D - 7.4782168E+01 0.0257559 - 2.1310850E+01 0.1453682 - 7.3464792E+00 0.3713421 - 2.5656271E+00 0.4800300 -Ge D - 8.1981773E-01 1.0000000 -Ge D - 2.4600000E-01 1.0000000 -Ge S - 2.4622637E-02 1.0000000 -Ge P - 2.9761215E-02 1.0000000 -END - -basis "As_ma-svp(p)" SPHERICAL -As S - 1.0014653E+05 0.0014258 - 1.5036862E+04 0.0109302 - 3.4212903E+03 0.0542942 - 9.6616966E+02 0.1897608 - 3.1487394E+02 0.3877520 - 1.0870824E+02 0.3040281 -As S - 2.0954239E+02 -0.1116209 - 2.5038221E+01 0.6469761 - 1.0390964E+01 0.4422361 -As S - 1.8555090E+01 -0.2299419 - 3.1281217E+00 0.7331911 - 1.3884885E+00 0.4553365 -As S - 2.4714362E-01 1.0000000 -As S - 9.1429429E-02 1.0000000 -As P - 1.3556444E+03 0.0089183 - 3.1999929E+02 0.0674548 - 1.0167734E+02 0.2675977 - 3.6886324E+01 0.5377684 - 1.3861116E+01 0.3599257 -As P - 7.4260667E+00 0.3403685 - 3.0316247E+00 0.5703015 - 1.2783078E+00 0.2660617 -As P - 3.7568503E-01 1.0000000 -As P - 1.1394805E-01 1.0000000 -As D - 8.4445515E+01 0.0245184 - 2.4190416E+01 0.1410745 - 8.4045015E+00 0.3687523 - 2.9808971E+00 0.4840956 -As D - 9.7909243E-01 1.0000000 -As D - 2.9300000E-01 1.0000000 -As S - 3.0476476E-02 1.0000000 -As P - 3.7982685E-02 1.0000000 -END - -basis "Se_ma-svp(p)" SPHERICAL -Se S - 1.0661220E+05 0.0014275 - 1.6007605E+04 0.0109435 - 3.6421700E+03 0.0543742 - 1.0285913E+03 0.1901809 - 3.3530299E+02 0.3891302 - 1.1580129E+02 0.3062021 -Se S - 2.2293325E+02 -0.1119881 - 2.6726258E+01 0.6475212 - 1.1124502E+01 0.4424198 -Se S - 1.9888520E+01 -0.2285723 - 3.3668474E+00 0.7359136 - 1.5249278E+00 0.4433020 -Se S - 2.9630038E-01 1.0000000 -Se S - 1.1009289E-01 1.0000000 -Se P - 1.4559068E+03 0.0088204 - 3.4375102E+02 0.0668759 - 1.0929555E+02 0.2664058 - 3.9707711E+01 0.5383493 - 1.4950185E+01 0.3630328 -Se P - 8.0208962E+00 0.3415381 - 3.2934650E+00 0.5725791 - 1.4058602E+00 0.2554981 -Se P - 4.5076123E-01 1.0000000 -Se P - 1.3353413E-01 1.0000000 -Se D - 9.4494024E+01 0.0234901 - 2.7188185E+01 0.1374774 - 9.5091567E+00 0.3664993 - 3.4170517E+00 0.4875099 -Se D - 1.1479590E+00 1.0000000 -Se D - 3.3800000E-01 1.0000000 -Se S - 3.6697630E-02 1.0000000 -Se P - 4.4511378E-02 1.0000000 -END - -basis "Br_ma-svp(p)" SPHERICAL -Br S - 1.1328639E+05 0.0014283 - 1.7009626E+04 0.0109504 - 3.8701843E+03 0.0544210 - 1.0930357E+03 0.1904791 - 3.5639722E+02 0.3902464 - 1.2312540E+02 0.3081443 -Br S - 2.3674084E+02 -0.1122807 - 2.8468661E+01 0.6477596 - 1.1883444E+01 0.4423558 -Br S - 2.1269633E+01 -0.2264258 - 3.6129227E+00 0.7382371 - 1.6626649E+00 0.4268387 -Br S - 3.4823793E-01 1.0000000 -Br S - 1.3019031E-01 1.0000000 -Br P - 1.5602802E+03 0.0087167 - 3.6847859E+02 0.0662436 - 1.1722979E+02 0.2649561 - 4.2648909E+01 0.5383916 - 1.6087225E+01 0.3657939 -Br P - 8.6352810E+00 0.3424879 - 3.5613666E+00 0.5750068 - 1.5292627E+00 0.2433039 -Br P - 5.3064295E-01 1.0000000 -Br P - 1.5702759E-01 1.0000000 -Br D - 1.0485519E+02 0.0226501 - 3.0281144E+01 0.1345548 - 1.0651394E+01 0.3647445 - 3.8699456E+00 0.4904459 -Br D - 1.3240877E+00 1.0000000 -Br D - 3.8900000E-01 1.0000000 -Br S - 4.3396771E-02 1.0000000 -Br P - 5.2342530E-02 1.0000000 -END - -basis "Kr_ma-svp(p)" SPHERICAL -Kr S - 1.2016565E+05 0.0014294 - 1.8042500E+04 0.0109596 - 4.1051800E+03 0.0544796 - 1.1594447E+03 0.1908124 - 3.7813810E+02 0.3914045 - 1.3067610E+02 0.3100735 -Kr S - 2.5096373E+02 -0.1125860 - 3.0265930E+01 0.6481632 - 1.2668111E+01 0.4424024 -Kr S - 2.2697940E+01 -0.2239196 - 3.8673017E+00 0.7406095 - 1.8013707E+00 0.4080366 -Kr S - 4.0308639E-01 1.0000000 -Kr S - 1.5170528E-01 1.0000000 -Kr P - 1.6685737E+03 0.0086215 - 3.9413863E+02 0.0656655 - 1.2546645E+02 0.2636658 - 4.5704993E+01 0.5386766 - 1.7270133E+01 0.3686517 -Kr P - 9.2699488E+00 0.3434619 - 3.8364618E+00 0.5778478 - 1.6467163E+00 0.2307562 -Kr P - 6.1479686E-01 1.0000000 -Kr P - 1.8319467E-01 1.0000000 -Kr D - 1.1555869E+02 0.0219455 - 3.3477986E+01 0.1321121 - 1.1834450E+01 0.3633331 - 4.3408255E+00 0.4930048 -Kr D - 1.5079273E+00 1.0000000 -Kr D - 4.4300000E-01 1.0000000 -Kr S - 5.0568426E-02 1.0000000 -Kr P - 6.1064891E-02 1.0000000 -END - -basis "Rb_ma-svp(p)" SPHERICAL -Rb S - 4.6687885E+00 0.2900853 - 2.9442428E+00 -0.6774009 - 5.8171263E-01 0.4571239 -Rb S - 4.5147934E-01 1.0000000 -Rb S - 2.1604924E-01 1.0000000 -Rb S - 3.2088817E-02 1.0000000 -Rb S - 1.3833878E-02 1.0000000 -Rb P - 5.5234179E+00 0.0512347 - 3.4120150E+00 -0.1733703 - 7.6899022E-01 0.4333968 - 3.3088072E-01 0.5535433 -Rb P - 1.3423268E-01 1.0000000 -Rb P - 2.0642680E-02 1.0000000 -Rb D - 2.2600000E-01 1.0000000 -Rb D - 2.7432281E-02 1.0000000 -Rb S - 4.6112927E-03 1.0000000 -Rb P - 6.8808932E-03 1.0000000 -END - -basis "Sr_ma-svp(p)" SPHERICAL -Sr S - 5.9276429E+00 0.1969877 - 3.0691275E+00 -0.6485221 - 7.0675488E-01 0.6206473 -Sr S - 3.3824024E-01 1.0000000 -Sr S - 6.1768869E-02 1.0000000 -Sr S - 2.5767593E-02 1.0000000 -Sr P - 2.4324720E+00 -0.3714506 - 1.6642340E+00 0.3785682 - 5.9455472E-01 0.5987449 - 2.6152622E-01 0.3531402 -Sr P - 1.0258814E-01 1.0000000 -Sr P - 3.3223404E-02 1.0000000 -Sr D - 3.6180810E+00 -0.0075010 - 9.9665600E-01 0.1080980 - 3.9073500E-01 0.2785400 - 1.2277000E-01 0.4773180 -Sr D - 3.6655000E-02 1.0000000 -Sr S - 8.5891977E-03 1.0000000 -Sr P - 1.1074468E-02 1.0000000 -END - -basis "Y_ma-svp(p)" SPHERICAL -Y S - 5.1329580E+00 -1.3864845 - 4.2401920E+00 1.9459581 - 1.2982800E+00 0.4418260 -Y S - 8.2904954E-01 1.0000000 -Y S - 3.4752759E-01 1.0000000 -Y S - 6.8418879E-02 1.0000000 -Y S - 2.7323993E-02 1.0000000 -Y P - 2.7279200E+00 -0.3724988 - 1.9790500E+00 0.3257207 - 7.9980887E-01 0.5009466 - 3.8409397E-01 0.4438593 -Y P - 1.6173582E-01 1.0000000 -Y P - 3.0000000E-02 1.0000000 -Y D - 3.9030833E+00 -0.0098210 - 1.1363234E+00 0.1918363 - 4.5617044E-01 0.4059779 - 1.7470951E-01 0.4386149 -Y D - 6.1978797E-02 1.0000000 -Y S - 9.1079976E-03 1.0000000 -Y P - 1.0000000E-02 1.0000000 -END - -basis "Zr_ma-svp(p)" SPHERICAL -Zr S - 5.8737890E+00 0.5425556 - 4.2872700E+00 -0.9524133 - 1.4641370E+00 -0.1370393 -Zr S - 8.3727682E-01 1.0000000 -Zr S - 3.6849807E-01 1.0000000 -Zr S - 7.7806859E-02 1.0000000 -Zr S - 3.0273088E-02 1.0000000 -Zr P - 2.8742240E+00 -0.4662409 - 2.1199010E+00 0.4588313 - 7.8845821E-01 0.5885391 - 3.6332580E-01 0.3582223 -Zr P - 1.4951762E-01 1.0000000 -Zr P - 3.0000000E-02 1.0000000 -Zr D - 4.2898624E+00 -0.0122129 - 1.3615557E+00 0.1969242 - 5.6937551E-01 0.4205783 - 2.2674949E-01 0.4275703 -Zr D - 8.3011032E-02 1.0000000 -Zr S - 1.0091029E-02 1.0000000 -Zr P - 1.0000000E-02 1.0000000 -END - -basis "Nb_ma-svp(p)" SPHERICAL -Nb S - 6.5663010E+00 -0.9491791 - 4.5864380E+00 1.5736373 - 3.7537700E+00 0.3638042 -Nb S - 8.4187717E-01 1.0000000 -Nb S - 3.8160666E-01 1.0000000 -Nb S - 8.5819911E-02 1.0000000 -Nb S - 3.2702330E-02 1.0000000 -Nb P - 3.0700630E+00 -0.5102512 - 2.2379640E+00 0.5357060 - 8.0801970E-01 0.6310222 - 3.5783343E-01 0.3020591 -Nb P - 1.3820085E-01 1.0000000 -Nb P - 3.6000000E-02 1.0000000 -Nb D - 4.6170976E+00 -0.0135745 - 1.5663438E+00 0.2037431 - 6.6952426E-01 0.4299745 - 2.7140947E-01 0.4179975 -Nb D - 1.0054427E-01 1.0000000 -Nb S - 1.0900777E-02 1.0000000 -Nb P - 1.2000000E-02 1.0000000 -END - -basis "Mo_ma-svp(p)" SPHERICAL -Mo S - 7.2033800E+00 -0.8931062 - 5.0522950E+00 1.6074096 - 2.9135330E+00 0.2780419 -Mo S - 9.7858219E-01 1.0000000 -Mo S - 4.4369154E-01 1.0000000 -Mo S - 9.2150091E-02 1.0000000 -Mo S - 3.4802247E-02 1.0000000 -Mo P - 3.1518660E+00 -0.7187304 - 2.4534820E+00 0.7644289 - 8.5030192E-01 0.6480859 - 3.6918237E-01 0.2679212 -Mo P - 1.3490627E-01 1.0000000 -Mo P - 3.8200000E-02 1.0000000 -Mo D - 5.0044445E+00 -0.0215874 - 1.7736823E+00 0.2095868 - 7.6950592E-01 0.4373088 - 3.1530879E-01 0.4112393 -Mo D - 1.1754374E-01 1.0000000 -Mo S - 1.1600749E-02 1.0000000 -Mo P - 1.2733333E-02 1.0000000 -END - -basis "Tc_ma-svp(p)" SPHERICAL -Tc S - 7.4344020E+00 -1.1436290 - 5.5513270E+00 1.8752001 - 3.0230860E+00 0.2395285 -Tc S - 1.0647444E+00 1.0000000 -Tc S - 4.8127808E-01 1.0000000 -Tc S - 9.8299017E-02 1.0000000 -Tc S - 3.6659978E-02 1.0000000 -Tc P - 3.4490050E+00 -0.7227751 - 2.6927370E+00 0.7645896 - 9.4427371E-01 0.6453323 - 4.1348149E-01 0.2719567 -Tc P - 1.5488152E-01 1.0000000 -Tc P - 4.0300000E-02 1.0000000 -Tc D - 5.0906269E+00 -0.0321764 - 2.0156179E+00 0.2128080 - 8.8113887E-01 0.4440331 - 3.6427095E-01 0.4079693 -Tc D - 1.3678402E-01 1.0000000 -Tc S - 1.2219993E-02 1.0000000 -Tc P - 1.3433333E-02 1.0000000 -END - -basis "Ru_ma-svp(p)" SPHERICAL -Ru S - 7.9365700E+00 -1.1772083 - 5.9842450E+00 1.6197060 - 4.8822200E+00 0.5106581 -Ru S - 1.1031002E+00 1.0000000 -Ru S - 4.9818875E-01 1.0000000 -Ru S - 1.0678711E-01 1.0000000 -Ru S - 3.9191776E-02 1.0000000 -Ru P - 3.7546090E+00 -0.7077787 - 2.9165710E+00 0.7495439 - 1.0322210E+00 0.6466061 - 4.5249554E-01 0.2702909 -Ru P - 1.6987042E-01 1.0000000 -Ru P - 4.3000000E-02 1.0000000 -Ru D - 5.7341847E+00 -0.0352661 - 2.2483686E+00 0.2180250 - 9.8376978E-01 0.4470957 - 4.0379446E-01 0.4037173 -Ru D - 1.4978618E-01 1.0000000 -Ru S - 1.3063925E-02 1.0000000 -Ru P - 1.4333333E-02 1.0000000 -END - -basis "Rh_ma-svp(p)" SPHERICAL -Rh S - 7.9177440E+00 1.4014042 - 6.8412070E+00 -1.7975073 - 2.9598400E+00 -0.1622575 -Rh S - 1.3166643E+00 1.0000000 -Rh S - 5.6907152E-01 1.0000000 -Rh S - 1.0059695E-01 1.0000000 -Rh S - 3.7071461E-02 1.0000000 -Rh P - 4.1360790E+00 -0.5518333 - 2.9462810E+00 0.6137053 - 1.0792432E+00 0.6400543 - 4.6611218E-01 0.2595805 -Rh P - 1.7453170E-01 1.0000000 -Rh P - 4.1000000E-02 1.0000000 -Rh D - 6.8847132E+00 -0.0159624 - 2.3837304E+00 0.2304756 - 1.0184384E+00 0.4407580 - 3.9957495E-01 0.3956766 -Rh D - 1.3951120E-01 1.0000000 -Rh S - 1.2357154E-02 1.0000000 -Rh P - 1.3666667E-02 1.0000000 -END - -basis "Pd_ma-svp(p)" SPHERICAL -Pd S - 8.4756400E+00 1.2392391 - 7.1657170E+00 -1.6563110 - 3.1821100E+00 -0.1317862 -Pd S - 1.3973644E+00 1.0000000 -Pd S - 6.0532956E-01 1.0000000 -Pd S - 1.0229514E-01 1.0000000 -Pd S - 3.7338973E-02 1.0000000 -Pd P - 4.2460970E+00 -0.8232410 - 3.3925940E+00 0.8708466 - 1.1975891E+00 0.6351223 - 5.2673751E-01 0.2722534 -Pd P - 2.0607094E-01 1.0000000 -Pd P - 3.7000000E-02 1.0000000 -Pd D - 7.3613291E+00 -0.0171999 - 2.6291037E+00 0.2331375 - 1.1292745E+00 0.4453639 - 4.4471660E-01 0.3929365 -Pd D - 1.5544894E-01 1.0000000 -Pd S - 1.2446324E-02 1.0000000 -Pd P - 1.2333333E-02 1.0000000 -END - -basis "Ag_ma-svp(p)" SPHERICAL -Ag S - 9.0884420E+00 -1.9808919 - 7.5407310E+00 2.7554513 - 2.7940050E+00 0.2271541 -Ag S - 1.4918136E+00 1.0000000 -Ag S - 6.3579159E-01 1.0000000 -Ag S - 1.0368414E-01 1.0000000 -Ag S - 3.7460004E-02 1.0000000 -Ag P - 4.4512400E+00 -0.9935210 - 3.6752630E+00 1.0500525 - 1.2610621E+00 0.6474753 - 5.4212477E-01 0.2562155 -Ag P - 2.0221617E-01 1.0000000 -Ag P - 4.1200000E-02 1.0000000 -Ag D - 7.7956672E+00 -0.0170429 - 2.8926510E+00 0.2344615 - 1.2474273E+00 0.4476588 - 4.9313818E-01 0.3906495 -Ag D - 1.7285033E-01 1.0000000 -Ag S - 1.2486668E-02 1.0000000 -Ag P - 1.3733333E-02 1.0000000 -END - -basis "Cd_ma-svp(p)" SPHERICAL -Cd S - 9.7270110E+00 -1.7930075 - 7.8375230E+00 2.6110319 - 5.0891940E+00 0.1074843 -Cd S - 1.4981738E+00 1.0000000 -Cd S - 6.7281383E-01 1.0000000 -Cd S - 1.3297425E-01 1.0000000 -Cd S - 4.6915090E-02 1.0000000 -Cd P - 4.7427160E+00 -1.0411923 - 3.9366550E+00 1.1003682 - 1.3569243E+00 0.6536664 - 5.8791570E-01 0.2463237 -Cd P - 2.1371240E-01 1.0000000 -Cd P - 5.1600000E-02 1.0000000 -Cd D - 7.8631041E+00 -0.0213762 - 3.2935059E+00 0.2259640 - 1.4503676E+00 0.4529440 - 5.9373317E-01 0.3921897 -Cd D - 2.1760142E-01 1.0000000 -Cd S - 1.5638363E-02 1.0000000 -Cd P - 1.7200000E-02 1.0000000 -END - -basis "In_ma-svp(p)" SPHERICAL -In S - 2.8352297E+02 0.0007013 - 2.3324282E+01 -0.0908874 - 1.6868027E+01 0.2809683 - 6.7866498E+00 -0.7069783 - 1.6782596E+00 0.9867164 - 7.8396870E-01 0.6256858 -In S - 1.8276655E+00 -0.3415164 - 8.3753493E-01 -0.5969672 -In S - 1.6643069E-01 1.0000000 -In S - 6.1143743E-02 1.0000000 -In P - 1.4699192E+01 0.0922480 - 8.8709038E+00 -0.3243703 - 1.1342906E+00 0.6116222 - 5.2667652E-01 0.1760964 -In P - 2.3284434E+00 1.0000000 -In P - 1.6859145E-01 1.0000000 -In P - 5.0070381E-02 1.0000000 -In D - 3.1378656E+01 0.0054007 - 1.8290046E+01 -0.0112086 - 3.2551895E+00 0.3038452 - 1.3874843E+00 0.5407811 - 5.4248963E-01 0.3823268 -In D - 1.8000000E-01 1.0000000 -In S - 2.0381248E-02 1.0000000 -In P - 1.6690127E-02 1.0000000 -END - -basis "Sn_ma-svp(p)" SPHERICAL -Sn S - 3.7595156E+02 0.0015225 - 2.3661818E+01 -0.1677607 - 1.9946281E+01 0.3398909 - 6.8240270E+00 -0.8444179 - 1.8771489E+00 0.9264695 - 8.2033199E-01 0.5309109 -Sn S - 1.0341550E+01 -0.0090331 - 1.3672524E+00 0.2298088 -Sn S - 1.8314844E-01 1.0000000 -Sn S - 6.9547226E-02 1.0000000 -Sn P - 2.1293598E+01 0.0371032 - 8.8171842E+00 -0.3235171 - 1.2347028E+00 0.8384676 - 5.7869143E-01 0.2329498 -Sn P - 2.5084050E+00 1.0000000 -Sn P - 2.1298578E-01 1.0000000 -Sn P - 6.7364585E-02 1.0000000 -Sn D - 3.9693023E+01 0.0039186 - 2.0852179E+01 -0.0068210 - 3.6907833E+00 0.2793842 - 1.5849405E+00 0.5260741 - 6.2772693E-01 0.3614947 -Sn D - 2.0500000E-01 1.0000000 -Sn S - 2.3182409E-02 1.0000000 -Sn P - 2.2454862E-02 1.0000000 -END - -basis "Sb_ma-svp(p)" SPHERICAL -Sb S - 3.7276139E+02 0.0015878 - 2.2689479E+01 -0.1502761 - 1.8391547E+01 0.3591581 - 7.6406271E+00 -0.7480509 - 1.9052000E+00 0.9201758 - 9.3007108E-01 0.4675408 -Sb S - 1.0584497E+01 -0.0148453 - 1.4680243E+00 0.3528949 -Sb S - 2.1621190E-01 1.0000000 -Sb S - 8.3546307E-02 1.0000000 -Sb P - 1.5926551E+01 0.1320695 - 1.0052739E+01 -0.4151115 - 1.2682184E+00 0.7419797 - 5.7196621E-01 0.1558077 -Sb P - 2.6190751E+00 1.0000000 -Sb P - 2.5183283E-01 1.0000000 -Sb P - 8.3389128E-02 1.0000000 -Sb D - 4.5485063E+01 0.0032556 - 1.8504060E+01 -0.0054953 - 3.9156032E+00 0.2798881 - 1.7142196E+00 0.5127338 - 6.9675478E-01 0.3328880 -Sb D - 2.3060000E-01 1.0000000 -Sb S - 2.7848769E-02 1.0000000 -Sb P - 2.7796376E-02 1.0000000 -END - -basis "Te_ma-svp(p)" SPHERICAL -Te S - 3.9647955E+02 0.0026308 - 2.1919773E+01 -0.1320352 - 1.8061271E+01 0.3620320 - 8.1403463E+00 -0.7559112 - 2.0705999E+00 0.7919293 - 9.7715185E-01 0.4055834 -Te S - 1.1263564E+01 -0.0152130 - 1.6122696E+00 0.3520214 -Te S - 2.5095402E-01 1.0000000 -Te S - 9.7478453E-02 1.0000000 -Te P - 1.7479502E+01 0.1151780 - 1.0433943E+01 -0.4120530 - 1.3623025E+00 0.7876058 - 5.9239616E-01 0.1528330 -Te P - 2.7961738E+00 1.0000000 -Te P - 2.9766401E-01 1.0000000 -Te P - 9.6151090E-02 1.0000000 -Te D - 5.0821836E+01 0.0033763 - 1.8884095E+01 -0.0035221 - 4.2527305E+00 0.2825422 - 1.8757557E+00 0.5203937 - 7.7069283E-01 0.3221354 -Te D - 2.5000000E-01 1.0000000 -Te S - 3.2492818E-02 1.0000000 -Te P - 3.2050363E-02 1.0000000 -END - -basis "I_ma-svp(p)" SPHERICAL -I S - 4.4590489E+02 0.0020037 - 2.3336842E+01 -0.1498940 - 1.9583446E+01 0.3643647 - 8.5112089E+00 -0.7553814 - 2.1996162E+00 0.8281636 - 1.0668970E+00 0.4216105 -I S - 1.1720548E+01 -0.0161602 - 1.7625986E+00 0.3527153 -I S - 2.8697476E-01 1.0000000 -I S - 1.1227610E-01 1.0000000 -I P - 2.0499027E+01 0.0771593 - 1.0558755E+01 -0.3837037 - 1.5015895E+00 0.8355417 - 6.4597173E-01 0.1678726 -I P - 3.0288657E+00 1.0000000 -I P - 3.4506592E-01 1.0000000 -I P - 1.1134514E-01 1.0000000 -I D - 5.1235355E+01 0.0040345 - 1.5616239E+01 -0.0050768 - 4.5266002E+00 0.2915107 - 2.0529809E+00 0.5114578 - 8.7640282E-01 0.3123203 -I D - 3.0900000E-01 1.0000000 -I S - 3.7425365E-02 1.0000000 -I P - 3.7115046E-02 1.0000000 -END - -basis "Xe_ma-svp(p)" SPHERICAL -Xe S - 6.4202482E+03 0.0002509 - 9.8354531E+02 0.0016252 - 2.1943881E+02 0.0046037 - 2.3012588E+01 -0.1469871 - 1.8048324E+01 0.5752487 -Xe S - 1.1752550E+01 0.6603842 - 6.2390917E+00 0.3847052 -Xe S - 2.6257211E+00 1.0000000 -Xe S - 1.2905043E+00 1.0000000 -Xe S - 3.6204185E-01 1.0000000 -Xe S - 1.4069888E-01 1.0000000 -Xe P - 1.9381433E+02 0.0009539 - 2.1725228E+01 0.0573934 - 9.8891606E+00 -0.2797427 -Xe P - 1.3960684E+01 -0.0509502 - 4.0928947E+00 0.3666921 - 2.2546815E+00 0.7261946 - 1.1546596E+00 0.3555587 -Xe P - 5.2321923E-01 1.0000000 -Xe P - 2.1945570E-01 1.0000000 -Xe P - 8.6158997E-02 1.0000000 -Xe D - 1.3560300E+02 0.0008187 - 3.8727063E+01 0.0060898 - 1.5377328E+01 -0.0092783 - 5.2602538E+00 0.2289079 - 2.6590627E+00 0.4443441 - 1.2938205E+00 0.3602948 -Xe D - 5.8050830E-01 1.0000000 -Xe D - 1.8000000E-01 1.0000000 -Xe F - 4.9652793E-01 1.0000000 -Xe F - 2.5000000E+00 1.0000000 -Xe S - 4.6899627E-02 1.0000000 -Xe P - 2.8719666E-02 1.0000000 -END - -basis "Cs_ma-svp(p)" SPHERICAL -Cs S - 5.8778113E+00 0.1285999 - 4.3631538E+00 -0.3463257 - 1.8048475E+00 0.6993064 -Cs S - 3.7485237E-01 1.0000000 -Cs S - 1.6384859E-01 1.0000000 -Cs S - 2.7230462E-02 1.0000000 -Cs S - 1.1991533E-02 1.0000000 -Cs P - 4.2751856E+00 0.0457231 - 1.9656663E+00 -0.2501996 - 4.7689195E-01 0.5566085 - 2.1529750E-01 0.5821855 -Cs P - 9.1450850E-02 1.0000000 -Cs P - 1.7592078E-02 1.0000000 -Cs D - 1.3300000E-01 1.0000000 -Cs D - 3.3216215E-02 1.0000000 -Cs S - 3.9971777E-03 1.0000000 -Cs P - 5.8640262E-03 1.0000000 -END - -basis "Ba_ma-svp(p)" SPHERICAL -Ba S - 2.3961900E+00 -5.9554767 - 2.2433050E+00 6.6805648 - 7.1740200E-01 -0.5705535 -Ba S - 2.7420074E-01 1.0000000 -Ba S - 4.0933264E-02 1.0000000 -Ba S - 1.8060156E-02 1.0000000 -Ba P - 2.9267420E+00 0.7981528 - 2.5207180E+00 -1.0707549 - 6.7578181E-01 0.3494078 - 3.1985845E-01 0.6504111 -Ba P - 1.3221792E-01 1.0000000 -Ba P - 3.3039565E-02 1.0000000 -Ba D - 9.6631500E-01 -0.9089380 - 8.9382800E-01 0.9472400 - 2.7319500E-01 0.3220570 - 1.0389100E-01 0.4732600 -Ba D - 3.5578000E-02 1.0000000 -Ba S - 6.0200521E-03 1.0000000 -Ba P - 1.1013188E-02 1.0000000 -END - -basis "La_ma-svp(p)" SPHERICAL -La S - 5.0873990E+00 -0.4417371 - 4.2709780E+00 0.8581249 -La S - 2.1823804E+00 1.0000000 -La S - 4.8954926E-01 1.0000000 -La S - 2.3292033E-01 1.0000000 -La S - 5.5595530E-02 1.0000000 -La S - 2.2795185E-02 1.0000000 -La P - 3.0251610E+00 -0.2858027 - 2.3820950E+00 0.5171836 - 6.7246658E-01 -0.4482312 - 3.2519427E-01 -0.5886484 -La P - 1.3635489E-01 1.0000000 -La P - 2.5100000E-02 1.0000000 -La D - 1.2667182E+00 -0.1744558 - 8.9049883E-01 0.2513724 - 3.2947291E-01 0.4460407 - 1.3398789E-01 0.4487828 -La D - 5.1275503E-02 1.0000000 -La S - 7.5983950E-03 1.0000000 -La P - 8.3666667E-03 1.0000000 -END - -basis "Ce_ma-svp(p)" SPHERICAL -Ce S - 6.6920681E+04 0.0000053 - 7.1424190E+03 0.0000629 - 1.1492279E+03 0.0004087 - 6.2604740E+02 0.0000805 - 1.3728130E+02 0.0035589 -Ce S - 3.6635533E+01 1.0000000 -Ce S - 2.5975592E+01 1.0000000 -Ce S - 1.1890000E+01 1.0000000 -Ce S - 3.0252142E+00 1.0000000 -Ce S - 1.5668772E+00 1.0000000 -Ce S - 5.9326815E-01 1.0000000 -Ce S - 2.6343106E-01 1.0000000 -Ce S - 4.9133748E-02 1.0000000 -Ce S - 2.0685546E-02 1.0000000 -Ce P - 3.2707562E+02 -0.0003349 - 1.0994564E+02 -0.0002626 - 2.1575916E+01 -0.0706709 - 1.3204880E+01 0.2480280 - 2.9004540E+00 -0.2583099 -Ce P - 6.4426597E+00 -0.1080925 - 3.7874569E+00 -0.2379997 - 1.8328215E+00 -0.1975399 -Ce P - 1.0537771E+00 1.0000000 -Ce P - 5.2732910E-01 1.0000000 -Ce P - 2.1315322E-01 1.0000000 -Ce P - 3.4898393E-02 1.0000000 -Ce D - 3.5143297E+02 0.0001541 - 1.1198286E+02 0.0007206 - 3.5871595E+01 0.0060156 - 1.3727132E+01 -0.0626603 - 7.4300190E+00 0.1802400 - 3.3622109E+00 0.4330748 -Ce D - 1.4312366E+00 1.0000000 -Ce D - 4.3709174E-01 1.0000000 -Ce D - 1.2735487E-01 1.0000000 -Ce F - 7.9378992E+01 0.0045767 - 2.8911397E+01 0.0334413 - 1.3740248E+01 0.0843183 - 6.2266296E+00 0.2105989 - 2.5207644E+00 0.3211819 -Ce F - 9.4811920E-01 1.0000000 -Ce F - 3.1387500E-01 1.0000000 -Ce S - 6.8951822E-03 1.0000000 -Ce P - 1.1632798E-02 1.0000000 -END - -basis "Pr_ma-svp(p)" SPHERICAL -Pr S - 6.6920681E+04 0.0000076 - 1.0906625E+04 0.0000516 - 2.6354147E+03 0.0002450 - 7.1390510E+02 0.0008772 - 1.4001390E+02 0.0041756 -Pr S - 3.8100154E+01 1.0000000 -Pr S - 2.7016551E+01 1.0000000 -Pr S - 1.2532872E+01 1.0000000 -Pr S - 3.1667950E+00 1.0000000 -Pr S - 1.6477546E+00 1.0000000 -Pr S - 6.1574974E-01 1.0000000 -Pr S - 2.7750298E-01 1.0000000 -Pr S - 5.2191416E-02 1.0000000 -Pr S - 2.1039700E-02 1.0000000 -Pr P - 3.3508596E+02 -0.0003968 - 1.0962390E+02 -0.0008848 - 2.2097167E+01 -0.0706034 - 1.3617750E+01 0.2474771 - 2.8337934E+00 -0.2577613 -Pr P - 6.4259834E+00 -0.1083397 - 4.0716446E+00 -0.2402734 - 1.8766169E+00 -0.1971794 -Pr P - 8.7659349E-01 1.0000000 -Pr P - 4.3730332E-01 1.0000000 -Pr P - 1.8792836E-01 1.0000000 -Pr P - 3.5682474E-02 1.0000000 -Pr D - 3.5429146E+02 0.0001930 - 1.0735616E+02 0.0009826 - 3.6668977E+01 0.0078354 - 1.4289045E+01 -0.0467815 - 7.3106670E+00 0.2022439 - 3.3824842E+00 0.4355224 -Pr D - 1.4547830E+00 1.0000000 -Pr D - 4.4101265E-01 1.0000000 -Pr D - 1.2674153E-01 1.0000000 -Pr F - 8.0308931E+01 0.0051085 - 2.9466394E+01 0.0405890 - 1.4273416E+01 0.0871823 - 6.9386164E+00 0.2085792 - 2.9117157E+00 0.3323529 -Pr F - 1.1227836E+00 1.0000000 -Pr F - 3.8494384E-01 1.0000000 -Pr S - 7.0132332E-03 1.0000000 -Pr P - 1.1894158E-02 1.0000000 -END - -basis "Nd_ma-svp(p)" SPHERICAL -Nd S - 6.7945590E+04 0.0000153 - 9.4044083E+03 0.0001267 - 2.0843177E+03 0.0006122 - 5.8698950E+02 0.0017739 - 1.4294060E+02 0.0053915 -Nd S - 3.9693624E+01 1.0000000 -Nd S - 2.8133555E+01 1.0000000 -Nd S - 1.3073870E+01 1.0000000 -Nd S - 3.3462733E+00 1.0000000 -Nd S - 1.7240490E+00 1.0000000 -Nd S - 6.4202941E-01 1.0000000 -Nd S - 2.8282445E-01 1.0000000 -Nd S - 5.1912354E-02 1.0000000 -Nd S - 2.1700000E-02 1.0000000 -Nd P - 3.3791791E+02 -0.0006868 - 1.0672631E+02 -0.0015787 - 2.2902022E+01 -0.0725415 - 1.4182627E+01 0.2473832 - 2.9833820E+00 -0.2591693 -Nd P - 6.6991805E+00 -0.1088082 - 4.1313898E+00 -0.2407576 - 1.9296522E+00 -0.1905322 -Nd P - 9.8289917E-01 1.0000000 -Nd P - 4.6725112E-01 1.0000000 -Nd P - 1.9101301E-01 1.0000000 -Nd P - 3.2216083E-02 1.0000000 -Nd D - 3.4997104E+02 0.0002533 - 1.0630916E+02 0.0019954 - 3.8084790E+01 0.0102640 - 1.5190267E+01 -0.0314794 - 7.3468425E+00 0.2239464 - 3.7457186E+00 0.4369505 -Nd D - 1.8206864E+00 1.0000000 -Nd D - 8.0467431E-01 1.0000000 -Nd D - 1.5580460E-01 1.0000000 -Nd F - 7.7665409E+01 0.0063308 - 2.9584871E+01 0.0431629 - 1.4306701E+01 0.0984138 - 6.7961132E+00 0.2216624 - 2.8312623E+00 0.3355812 -Nd F - 1.0716150E+00 1.0000000 -Nd F - 3.5287432E-01 1.0000000 -Nd S - 7.2333333E-03 1.0000000 -Nd P - 1.0738694E-02 1.0000000 -END - -basis "Pm_ma-svp(p)" SPHERICAL -Pm S - 6.9643016E+04 0.0000285 - 1.0512976E+04 0.0002191 - 2.3025578E+03 0.0011389 - 6.0432326E+02 0.0036893 - 1.5576230E+02 0.0077626 -Pm S - 4.3173805E+01 1.0000000 -Pm S - 2.7981875E+01 1.0000000 -Pm S - 1.3759168E+01 1.0000000 -Pm S - 3.4726212E+00 1.0000000 -Pm S - 1.7876810E+00 1.0000000 -Pm S - 6.6385933E-01 1.0000000 -Pm S - 2.9432287E-01 1.0000000 -Pm S - 5.3777377E-02 1.0000000 -Pm S - 2.2018457E-02 1.0000000 -Pm P - 3.3976458E+02 -0.0008553 - 1.0661583E+02 -0.0022085 - 2.3794945E+01 -0.0743833 - 1.4890098E+01 0.2449690 - 3.1414930E+00 -0.2635030 -Pm P - 6.8176926E+00 -0.1089019 - 4.2360891E+00 -0.2371851 - 1.8070701E+00 -0.1928219 -Pm P - 8.3763790E-01 1.0000000 -Pm P - 3.3437244E-01 1.0000000 -Pm P - 9.6665954E-02 1.0000000 -Pm P - 2.9345375E-02 1.0000000 -Pm D - 3.4078166E+02 0.0004009 - 1.0367954E+02 0.0026108 - 3.7212747E+01 0.0141681 - 1.6602822E+01 -0.0110245 - 7.1740013E+00 0.2428704 - 3.5481813E+00 0.4318290 -Pm D - 1.6031227E+00 1.0000000 -Pm D - 5.2788599E-01 1.0000000 -Pm D - 1.5181013E-01 1.0000000 -Pm F - 7.2470874E+01 0.0093295 - 2.9754673E+01 0.0480481 - 1.5159460E+01 0.1043472 - 7.3059159E+00 0.2337454 - 3.1235836E+00 0.3413428 -Pm F - 1.2296570E+00 1.0000000 -Pm F - 4.2651966E-01 1.0000000 -Pm S - 7.3394856E-03 1.0000000 -Pm P - 9.7817917E-03 1.0000000 -END - -basis "Sm_ma-svp(p)" SPHERICAL -Sm S - 7.0078184E+04 0.0000972 - 1.0598384E+04 0.0007304 - 2.4138660E+03 0.0035242 - 6.7774958E+02 0.0108737 - 2.0850730E+02 0.0178234 -Sm S - 3.9361835E+01 1.0000000 -Sm S - 2.8000118E+01 1.0000000 -Sm S - 1.4359901E+01 1.0000000 -Sm S - 3.6115081E+00 1.0000000 -Sm S - 1.8452437E+00 1.0000000 -Sm S - 6.8755399E-01 1.0000000 -Sm S - 3.0004688E-01 1.0000000 -Sm S - 5.3898523E-02 1.0000000 -Sm S - 2.2400000E-02 1.0000000 -Sm P - 3.6565286E+02 -0.0012197 - 1.0529774E+02 -0.0035909 - 2.4339551E+01 -0.0757311 - 1.5293514E+01 0.2447264 - 3.2101959E+00 -0.2598489 -Sm P - 7.1969927E+00 -0.1097764 - 4.3944609E+00 -0.2431141 - 1.8261131E+00 -0.1865260 -Sm P - 8.4185849E-01 1.0000000 -Sm P - 3.2255448E-01 1.0000000 -Sm P - 8.7960642E-02 1.0000000 -Sm P - 2.7281849E-02 1.0000000 -Sm D - 3.8842260E+02 0.0004326 - 1.1735866E+02 0.0034658 - 4.1345651E+01 0.0166329 - 2.0624529E+01 0.0059004 - 7.3511284E+00 0.2602042 - 3.8170409E+00 0.4319857 -Sm D - 1.8416227E+00 1.0000000 -Sm D - 7.8138452E-01 1.0000000 -Sm D - 1.5236207E-01 1.0000000 -Sm F - 7.4435310E+01 0.0102654 - 2.9270586E+01 0.0582667 - 1.4541852E+01 0.1150495 - 7.1263135E+00 0.2416133 - 3.0279047E+00 0.3453502 -Sm F - 1.1641117E+00 1.0000000 -Sm F - 3.8851335E-01 1.0000000 -Sm S - 7.4666668E-03 1.0000000 -Sm P - 9.0939497E-03 1.0000000 -END - -basis "Eu_ma-svp(p)" SPHERICAL -Eu S - 7.0059420E+04 0.0000992 - 1.0776235E+04 0.0007098 - 2.4824901E+03 0.0033691 - 7.0407506E+02 0.0102099 - 2.1679260E+02 0.0165931 -Eu S - 4.1471767E+01 1.0000000 -Eu S - 2.9498973E+01 1.0000000 -Eu S - 1.5057311E+01 1.0000000 -Eu S - 3.7727554E+00 1.0000000 -Eu S - 1.9221051E+00 1.0000000 -Eu S - 7.1313202E-01 1.0000000 -Eu S - 3.0957297E-01 1.0000000 -Eu S - 5.4890137E-02 1.0000000 -Eu S - 2.2706210E-02 1.0000000 -Eu P - 3.6381826E+02 -0.0018457 - 1.0532640E+02 -0.0055155 - 2.5605685E+01 -0.0758748 - 1.5746330E+01 0.2446952 - 3.3155465E+00 -0.2631027 -Eu P - 7.3890694E+00 -0.1098333 - 4.5696086E+00 -0.2431151 - 1.9405011E+00 -0.1861384 -Eu P - 9.0025203E-01 1.0000000 -Eu P - 3.4467925E-01 1.0000000 -Eu P - 9.9026562E-02 1.0000000 -Eu P - 2.7117030E-02 1.0000000 -Eu D - 3.8895843E+02 0.0004849 - 1.1825439E+02 0.0040595 - 4.4980830E+01 0.0160143 - 2.2794112E+01 0.0123934 - 7.7117340E+00 0.2704384 - 3.9281000E+00 0.4454216 -Eu D - 1.9018720E+00 1.0000000 -Eu D - 8.3079077E-01 1.0000000 -Eu D - 1.5011757E-01 1.0000000 -Eu F - 7.7583758E+01 0.0105530 - 3.0866597E+01 0.0588757 - 1.5180664E+01 0.1266200 - 7.2916026E+00 0.2533508 - 3.1127395E+00 0.3480084 -Eu F - 1.2059600E+00 1.0000000 -Eu F - 4.0570730E-01 1.0000000 -Eu S - 7.5687368E-03 1.0000000 -Eu P - 9.0390102E-03 1.0000000 -END - -basis "Gd_ma-svp(p)" SPHERICAL -Gd S - 7.0672989E+04 0.0001349 - 1.0580420E+04 0.0010050 - 2.4663123E+03 0.0046045 - 7.1368237E+02 0.0135782 - 2.2369591E+02 0.0209145 -Gd S - 4.2882441E+01 1.0000000 -Gd S - 3.0594961E+01 1.0000000 -Gd S - 1.5796293E+01 1.0000000 -Gd S - 3.9530123E+00 1.0000000 -Gd S - 2.0083477E+00 1.0000000 -Gd S - 7.4791440E-01 1.0000000 -Gd S - 3.2543426E-01 1.0000000 -Gd S - 5.8171880E-02 1.0000000 -Gd S - 2.3662469E-02 1.0000000 -Gd P - 3.6675975E+02 -0.0023558 - 9.9807078E+01 -0.0074173 - 2.5498862E+01 -0.0756042 - 1.5824827E+01 0.2445202 - 3.4693745E+00 -0.2640150 -Gd P - 8.2258168E+00 -0.1101658 - 4.7846927E+00 -0.2430998 - 2.0168766E+00 -0.1859311 -Gd P - 9.7079279E-01 1.0000000 -Gd P - 3.7486900E-01 1.0000000 -Gd P - 1.0441244E-01 1.0000000 -Gd P - 2.8325755E-02 1.0000000 -Gd D - 4.0572356E+02 0.0005872 - 1.2305345E+02 0.0051412 - 4.6085118E+01 0.0214490 - 2.0104383E+01 0.0295668 - 7.8258998E+00 0.2882396 - 3.9400714E+00 0.4497039 -Gd D - 1.8215864E+00 1.0000000 -Gd D - 5.9087479E-01 1.0000000 -Gd D - 1.6712976E-01 1.0000000 -Gd F - 8.3081389E+01 0.0107389 - 3.2747388E+01 0.0626684 - 1.6030307E+01 0.1376755 - 7.5799788E+00 0.2707061 - 3.2777593E+00 0.3442174 -Gd F - 1.3242581E+00 1.0000000 -Gd F - 4.6934193E-01 1.0000000 -Gd S - 7.8874898E-03 1.0000000 -Gd P - 9.4419185E-03 1.0000000 -END - -basis "Tb_ma-svp(p)" SPHERICAL -Tb S - 7.2673311E+04 0.0001457 - 1.0989650E+04 0.0011001 - 2.5210984E+03 0.0050318 - 7.2809478E+02 0.0148048 - 2.2699792E+02 0.0220068 -Tb S - 4.5989672E+01 1.0000000 -Tb S - 3.0473312E+01 1.0000000 -Tb S - 1.5779661E+01 1.0000000 -Tb S - 4.0279316E+00 1.0000000 -Tb S - 2.0672799E+00 1.0000000 -Tb S - 7.4668604E-01 1.0000000 -Tb S - 3.2664476E-01 1.0000000 -Tb S - 5.6909504E-02 1.0000000 -Tb S - 2.3027801E-02 1.0000000 -Tb P - 3.5714643E+02 -0.0030682 - 9.4399797E+01 -0.0093026 - 2.6370816E+01 -0.0758773 - 1.6578452E+01 0.2445074 - 3.7299581E+00 -0.2642570 -Tb P - 8.9783668E+00 -0.1120075 - 5.0058388E+00 -0.2421656 - 2.0767557E+00 -0.1856154 -Tb P - 1.0220961E+00 1.0000000 -Tb P - 3.8451204E-01 1.0000000 -Tb P - 9.3403626E-02 1.0000000 -Tb P - 2.9116324E-02 1.0000000 -Tb D - 4.1038724E+02 0.0007676 - 1.2450625E+02 0.0066619 - 4.6060724E+01 0.0279680 - 1.9254887E+01 0.0503482 - 7.7611677E+00 0.3015948 - 3.8319968E+00 0.4482134 -Tb D - 1.7333840E+00 1.0000000 -Tb D - 5.5146365E-01 1.0000000 -Tb D - 1.5354959E-01 1.0000000 -Tb F - 8.9372384E+01 0.0105480 - 3.4757223E+01 0.0659206 - 1.6680730E+01 0.1494311 - 7.8085812E+00 0.2813048 - 3.3636965E+00 0.3501310 -Tb F - 1.3483161E+00 1.0000000 -Tb F - 4.7311576E-01 1.0000000 -Tb S - 7.6759336E-03 1.0000000 -Tb P - 9.7054413E-03 1.0000000 -END - -basis "Dy_ma-svp(p)" SPHERICAL -Dy S - 7.8529948E+04 0.0001381 - 1.1854699E+04 0.0010361 - 2.7179950E+03 0.0048455 - 7.7814268E+02 0.0143837 - 2.4208688E+02 0.0216052 -Dy S - 4.8350674E+01 1.0000000 -Dy S - 3.1843931E+01 1.0000000 -Dy S - 1.6873742E+01 1.0000000 -Dy S - 4.2046140E+00 1.0000000 -Dy S - 2.1291156E+00 1.0000000 -Dy S - 7.8388754E-01 1.0000000 -Dy S - 3.4245229E-01 1.0000000 -Dy S - 5.9190583E-02 1.0000000 -Dy S - 2.3700815E-02 1.0000000 -Dy P - 3.7696797E+02 -0.0037871 - 9.8858656E+01 -0.0118771 - 2.6884229E+01 -0.0713627 - 1.6404089E+01 0.2413809 - 3.8008755E+00 -0.2687667 -Dy P - 1.1010202E+01 -0.1178421 - 5.4423046E+00 -0.2442521 - 2.0660770E+00 -0.1782731 -Dy P - 1.1129095E+00 1.0000000 -Dy P - 4.2234513E-01 1.0000000 -Dy P - 1.2007617E-01 1.0000000 -Dy P - 3.2387495E-02 1.0000000 -Dy D - 4.0890774E+02 0.0009799 - 1.2519030E+02 0.0073348 - 4.6688028E+01 0.0328790 - 1.8759769E+01 0.0634004 - 7.7821827E+00 0.3104575 - 3.7424994E+00 0.4433492 -Dy D - 1.6344044E+00 1.0000000 -Dy D - 4.8583613E-01 1.0000000 -Dy D - 1.3345802E-01 1.0000000 -Dy F - 8.6149633E+01 0.0132784 - 3.4717048E+01 0.0713851 - 1.6899122E+01 0.1581172 - 7.9036466E+00 0.2891260 - 3.4136465E+00 0.3496438 -Dy F - 1.3694069E+00 1.0000000 -Dy F - 4.7978951E-01 1.0000000 -Dy S - 7.9002718E-03 1.0000000 -Dy P - 1.0795832E-02 1.0000000 -END - -basis "Ho_ma-svp(p)" SPHERICAL -Ho S - 8.6373972E+04 0.0000790 - 1.3014200E+04 0.0005904 - 2.9742417E+03 0.0028044 - 8.4150102E+02 0.0083654 - 2.5812230E+02 0.0134175 -Ho S - 4.9797436E+01 1.0000000 -Ho S - 3.5619129E+01 1.0000000 -Ho S - 1.8132832E+01 1.0000000 -Ho S - 4.4388465E+00 1.0000000 -Ho S - 2.2178997E+00 1.0000000 -Ho S - 8.2910713E-01 1.0000000 -Ho S - 3.5754270E-01 1.0000000 -Ho S - 6.0448304E-02 1.0000000 -Ho S - 2.4325814E-02 1.0000000 -Ho P - 3.7506119E+02 -0.0046796 - 9.9913165E+01 -0.0141957 - 2.7864912E+01 -0.0676564 - 1.6549345E+01 0.2390912 - 3.9370382E+00 -0.2841918 -Ho P - 1.1888030E+01 -0.1290364 - 5.8162113E+00 -0.2287348 - 2.1380312E+00 -0.1772387 -Ho P - 1.5218673E+00 1.0000000 -Ho P - 6.2990396E-01 1.0000000 -Ho P - 2.4707353E-01 1.0000000 -Ho P - 3.8623979E-02 1.0000000 -Ho D - 4.5417722E+02 0.0010111 - 1.3809620E+02 0.0083338 - 5.2230008E+01 0.0356182 - 2.1837838E+01 0.0768201 - 8.5371238E+00 0.2922637 - 4.1763492E+00 0.4571680 -Ho D - 1.8539028E+00 1.0000000 -Ho D - 5.5365842E-01 1.0000000 -Ho D - 1.5020741E-01 1.0000000 -Ho F - 1.0824993E+02 0.0085765 - 4.0685433E+01 0.0629880 - 1.8662281E+01 0.1636569 - 8.3486301E+00 0.2958247 - 3.5665364E+00 0.3436942 -Ho F - 1.4413881E+00 1.0000000 -Ho F - 5.0707137E-01 1.0000000 -Ho S - 8.1086045E-03 1.0000000 -Ho P - 1.2874660E-02 1.0000000 -END - -basis "Er_ma-svp(p)" SPHERICAL -Er S - 8.9905088E+04 0.0000628 - 1.3532874E+04 0.0004766 - 3.0873042E+03 0.0022605 - 8.7091988E+02 0.0067086 - 2.6342620E+02 0.0108793 -Er S - 5.2500714E+01 1.0000000 -Er S - 3.7581382E+01 1.0000000 -Er S - 1.8912972E+01 1.0000000 -Er S - 4.6239214E+00 1.0000000 -Er S - 2.3041931E+00 1.0000000 -Er S - 8.5863413E-01 1.0000000 -Er S - 3.7110263E-01 1.0000000 -Er S - 6.1662491E-02 1.0000000 -Er S - 2.4584445E-02 1.0000000 -Er P - 4.1460237E+02 -0.0048622 - 1.0884330E+02 -0.0159546 - 3.1617030E+01 -0.0562626 - 1.6756354E+01 0.2340598 - 4.3246812E+00 -0.3082137 -Er P - 1.2016230E+01 -0.1460590 - 6.0054176E+00 -0.2136160 - 2.4556283E+00 -0.1772469 -Er P - 1.6586351E+00 1.0000000 -Er P - 6.8003410E-01 1.0000000 -Er P - 2.7167236E-01 1.0000000 -Er P - 6.8570273E-02 1.0000000 -Er P - 2.6118405E-02 1.0000000 -Er D - 4.4245729E+02 0.0014479 - 1.3420247E+02 0.0115477 - 5.1740820E+01 0.0468473 - 2.1674728E+01 0.1040830 - 8.6565948E+00 0.2884340 - 4.2019653E+00 0.4498330 -Er D - 1.8425606E+00 1.0000000 -Er D - 5.3932759E-01 1.0000000 -Er D - 1.4463367E-01 1.0000000 -Er F - 9.7460421E+01 0.0114576 - 3.7497555E+01 0.0721561 - 1.8142214E+01 0.1659653 - 8.6138852E+00 0.2906270 - 3.7452822E+00 0.3524109 -Er F - 1.4954025E+00 1.0000000 -Er F - 5.2001168E-01 1.0000000 -Er S - 8.1948151E-03 1.0000000 -Er P - 8.7061351E-03 1.0000000 -END - -basis "Tm_ma-svp(p)" SPHERICAL -Tm S - 9.1965759E+04 0.0000554 - 1.3821594E+04 0.0004277 - 3.1437522E+03 0.0020204 - 8.8260128E+02 0.0059395 - 2.6184789E+02 0.0096767 -Tm S - 5.5446251E+01 1.0000000 -Tm S - 3.9701307E+01 1.0000000 -Tm S - 1.9614500E+01 1.0000000 -Tm S - 4.8055266E+00 1.0000000 -Tm S - 2.3958622E+00 1.0000000 -Tm S - 8.8600033E-01 1.0000000 -Tm S - 3.8296646E-01 1.0000000 -Tm S - 6.3324394E-02 1.0000000 -Tm S - 2.4839453E-02 1.0000000 -Tm P - 4.4774035E+02 -0.0056083 - 1.2661598E+02 -0.0157407 - 4.2846030E+01 -0.0356932 - 1.4620144E+01 0.2370723 - 5.3826925E+00 -0.3060657 -Tm P - 1.1997380E+01 -0.1526048 - 9.6939489E+00 -0.2049454 - 2.0511563E+00 -0.1927719 -Tm P - 3.5246020E+00 1.0000000 -Tm P - 1.0748213E+00 1.0000000 -Tm P - 3.9017416E-01 1.0000000 -Tm P - 8.6765808E-02 1.0000000 -Tm P - 2.8346700E-02 1.0000000 -Tm D - 4.6365232E+02 0.0015382 - 1.4085623E+02 0.0124313 - 5.3717360E+01 0.0510983 - 2.2468684E+01 0.1127925 - 8.9380983E+00 0.2945210 - 4.3437773E+00 0.4466711 -Tm D - 1.9183720E+00 1.0000000 -Tm D - 5.4418575E-01 1.0000000 -Tm D - 1.4117025E-01 1.0000000 -Tm F - 9.6827799E+01 0.0127578 - 4.0949653E+01 0.0630029 - 1.9695397E+01 0.1758684 - 8.7315557E+00 0.3096751 - 3.6689468E+00 0.3508535 -Tm F - 1.4459430E+00 1.0000000 -Tm F - 5.0245035E-01 1.0000000 -Tm S - 8.2798177E-03 1.0000000 -Tm P - 9.4488999E-03 1.0000000 -END - -basis "Yb_ma-svp(p)" SPHERICAL -Yb S - 9.1989726E+04 0.0000522 - 1.3799297E+04 0.0003676 - 3.0960050E+03 0.0018368 - 8.6911012E+02 0.0050840 - 2.5089341E+02 0.0088606 -Yb S - 5.8413770E+01 1.0000000 -Yb S - 4.1782847E+01 1.0000000 -Yb S - 2.0259772E+01 1.0000000 -Yb S - 4.9937685E+00 1.0000000 -Yb S - 2.4825730E+00 1.0000000 -Yb S - 9.1759460E-01 1.0000000 -Yb S - 3.8551515E-01 1.0000000 -Yb S - 6.1370083E-02 1.0000000 -Yb S - 2.4997100E-02 1.0000000 -Yb P - 4.1686701E+02 -0.0162685 - 9.6481418E+01 -0.0581622 - 4.0013960E+01 -0.0425016 - 1.5610361E+01 0.2391217 - 6.0887652E+00 -0.3058229 -Yb P - 8.3561524E+00 -0.1700142 - 7.2255442E+00 -0.2029775 - 1.9208085E+00 -0.1928904 -Yb P - 3.7770765E+00 1.0000000 -Yb P - 1.0545932E+00 1.0000000 -Yb P - 3.7562762E-01 1.0000000 -Yb P - 7.9149271E-02 1.0000000 -Yb P - 2.5355671E-02 1.0000000 -Yb D - 3.8896483E+02 0.0025515 - 1.3749130E+02 0.0145286 - 5.5792346E+01 0.0609916 - 2.2571827E+01 0.1441248 - 9.0035643E+00 0.2872118 - 4.2976890E+00 0.4454542 -Yb D - 1.8355581E+00 1.0000000 -Yb D - 5.1822930E-01 1.0000000 -Yb D - 1.5172123E-01 1.0000000 -Yb F - 1.0601035E+02 0.0099659 - 3.9247515E+01 0.0730229 - 1.7204384E+01 0.1972175 - 7.3139368E+00 0.3063872 - 2.9896508E+00 0.3038507 -Yb F - 1.1471116E+00 1.0000000 -Yb F - 3.8042268E-01 1.0000000 -Yb S - 8.3323666E-03 1.0000000 -Yb P - 8.4518903E-03 1.0000000 -END - -basis "Lu_ma-svp(p)" SPHERICAL -Lu S - 9.5170171E+04 0.0000220 - 1.5488460E+04 0.0001458 - 3.7762466E+03 0.0006520 - 1.0790522E+03 0.0020387 - 2.6895401E+02 0.0051271 -Lu S - 6.3480151E+01 1.0000000 -Lu S - 4.5178237E+01 1.0000000 -Lu S - 2.1463101E+01 1.0000000 -Lu S - 5.3501285E+00 1.0000000 -Lu S - 2.6784324E+00 1.0000000 -Lu S - 1.0286996E+00 1.0000000 -Lu S - 4.4065582E-01 1.0000000 -Lu S - 7.9102478E-02 1.0000000 -Lu S - 3.1295760E-02 1.0000000 -Lu P - 4.8941245E+02 -0.0059173 - 1.3395374E+02 -0.0173745 - 4.5499231E+01 -0.0354363 - 1.5561272E+01 0.2370267 - 5.8487825E+00 -0.3071598 -Lu P - 1.2304491E+01 -0.1533530 - 1.1051197E+01 -0.2041124 - 2.0069549E+00 -0.1927422 -Lu P - 3.7750600E+00 1.0000000 -Lu P - 1.1351251E+00 1.0000000 -Lu P - 4.0414349E-01 1.0000000 -Lu P - 8.1876438E-02 1.0000000 -Lu P - 2.9091072E-02 1.0000000 -Lu D - 4.8798257E+02 0.0022004 - 1.4693407E+02 0.0179615 - 5.5761580E+01 0.0741336 - 2.2898742E+01 0.1615892 - 9.1045788E+00 0.3081688 - 4.1457846E+00 0.4486015 -Lu D - 1.7383364E+00 1.0000000 -Lu D - 4.7338644E-01 1.0000000 -Lu D - 1.2126581E-01 1.0000000 -Lu F - 1.1027466E+02 0.0104731 - 4.1223249E+01 0.0750055 - 1.7728967E+01 0.2026200 - 7.4262393E+00 0.3060133 - 3.0434595E+00 0.2934909 -Lu F - 1.1752463E+00 1.0000000 -Lu F - 3.8920483E-01 1.0000000 -Lu S - 1.0431920E-02 1.0000000 -Lu P - 9.6970239E-03 1.0000000 -END - -basis "Hf_ma-svp(p)" SPHERICAL -Hf S - 1.4592485E+01 -0.8019630 - 1.1547491E+01 1.5261603 -Hf S - 4.9112974E+00 1.0000000 -Hf S - 7.9665469E-01 1.0000000 -Hf S - 3.4234073E-01 1.0000000 -Hf S - 9.8109198E-02 1.0000000 -Hf S - 3.6190984E-02 1.0000000 -Hf P - 6.7265310E+00 0.6507621 - 5.9599790E+00 -0.8371351 - 1.0921117E+00 0.5057051 - 4.9702823E-01 0.5196539 -Hf P - 2.0258974E-01 1.0000000 -Hf P - 3.3600000E-02 1.0000000 -Hf D - 3.9820623E+00 -0.0424460 - 1.3077988E+00 0.1840923 - 5.3272310E-01 0.4148442 - 2.0564954E-01 0.4422430 -Hf D - 7.3099859E-02 1.0000000 -Hf S - 1.2063661E-02 1.0000000 -Hf P - 1.1200000E-02 1.0000000 -END - -basis "Ta_ma-svp(p)" SPHERICAL -Ta S - 1.4400000E+01 0.9934330 - 1.2000000E+01 -1.6510078 -Ta S - 5.0701477E+00 1.0000000 -Ta S - 8.6033356E-01 1.0000000 -Ta S - 3.7158939E-01 1.0000000 -Ta S - 1.0745336E-01 1.0000000 -Ta S - 3.9142777E-02 1.0000000 -Ta P - 7.4188720E+00 0.2697970 - 5.6984100E+00 -0.4696887 - 1.1777212E+00 0.5090510 - 5.4478534E-01 0.5229816 -Ta P - 2.2309270E-01 1.0000000 -Ta P - 4.3100000E-02 1.0000000 -Ta D - 3.9738796E+00 -0.0527993 - 1.4528885E+00 0.1855832 - 6.1042909E-01 0.4295907 - 2.4216277E-01 0.4349723 -Ta D - 8.7909318E-02 1.0000000 -Ta S - 1.3047592E-02 1.0000000 -Ta P - 1.4366667E-02 1.0000000 -END - -basis "W_ma-svp(p)" SPHERICAL -W S - 1.5000000E+01 -0.5331551 - 1.2000000E+01 1.0014142 -W S - 5.2610968E+00 1.0000000 -W S - 9.2785370E-01 1.0000000 -W S - 4.0334458E-01 1.0000000 -W S - 1.1585977E-01 1.0000000 -W S - 4.1800474E-02 1.0000000 -W P - 7.2496570E+00 0.4585727 - 6.0848760E+00 -0.6672069 - 1.2523778E+00 0.5209035 - 5.8569209E-01 0.5188569 -W P - 2.4106964E-01 1.0000000 -W P - 4.0300000E-02 1.0000000 -W D - 4.0131231E+00 -0.0634165 - 1.6237452E+00 0.1845273 - 6.9187452E-01 0.4412168 - 2.7865835E-01 0.4315841 -W D - 1.0225296E-01 1.0000000 -W S - 1.3933491E-02 1.0000000 -W P - 1.3433333E-02 1.0000000 -END - -basis "Re_ma-svp(p)" SPHERICAL -Re S - 1.4781862E+01 -1.1395194 - 1.2324075E+01 1.9371421 -Re S - 5.5098597E+00 1.0000000 -Re S - 9.8874105E-01 1.0000000 -Re S - 4.2833312E-01 1.0000000 -Re S - 1.2296805E-01 1.0000000 -Re S - 4.3949852E-02 1.0000000 -Re P - 7.4040050E+00 0.5451094 - 6.3502060E+00 -0.7609606 - 1.3311713E+00 0.5325228 - 6.2659601E-01 0.5148305 -Re P - 2.5922719E-01 1.0000000 -Re P - 4.8300000E-02 1.0000000 -Re D - 4.0616275E+00 -0.0766673 - 1.8487943E+00 0.1806750 - 7.8702048E-01 0.4516077 - 3.2069843E-01 0.4326124 -Re D - 1.1892743E-01 1.0000000 -Re S - 1.4649951E-02 1.0000000 -Re P - 1.6100000E-02 1.0000000 -END - -basis "Os_ma-svp(p)" SPHERICAL -Os S - 1.5286736E+01 -1.0647114 - 1.2700638E+01 1.8433193 -Os S - 5.7094833E+00 1.0000000 -Os S - 1.0689229E+00 1.0000000 -Os S - 4.6783544E-01 1.0000000 -Os S - 1.3253457E-01 1.0000000 -Os S - 4.7101983E-02 1.0000000 -Os P - 7.9362790E+00 0.3389937 - 6.3036410E+00 -0.5637944 - 1.4351580E+00 0.5236004 - 6.8442750E-01 0.5244534 -Os P - 2.8347395E-01 1.0000000 -Os P - 5.8100000E-02 1.0000000 -Os D - 3.5808150E+00 -0.4277393 - 3.1961650E+00 0.4450140 - 1.0550226E+00 0.4368946 - 4.1588407E-01 0.4822061 -Os D - 1.4653508E-01 1.0000000 -Os S - 1.5700661E-02 1.0000000 -Os P - 1.9366667E-02 1.0000000 -END - -basis "Ir_ma-svp(p)" SPHERICAL -Ir S - 1.5293709E+01 -1.6731900 - 1.3573682E+01 2.3934379 -Ir S - 5.8213437E+00 1.0000000 -Ir S - 1.1520364E+00 1.0000000 -Ir S - 5.1104895E-01 1.0000000 -Ir S - 1.4084044E-01 1.0000000 -Ir S - 4.9828673E-02 1.0000000 -Ir P - 8.6697960E+00 0.2146919 - 6.2456140E+00 -0.4486307 - 1.5657036E+00 0.5065339 - 7.5577413E-01 0.5405227 -Ir P - 3.1306011E-01 1.0000000 -Ir P - 5.4800000E-02 1.0000000 -Ir D - 3.6994850E+00 -0.5484016 - 3.3617430E+00 0.5683543 - 1.1177054E+00 0.4430438 - 4.4322535E-01 0.4707839 -Ir D - 1.5641305E-01 1.0000000 -Ir S - 1.6609558E-02 1.0000000 -Ir P - 1.8266667E-02 1.0000000 -END - -basis "Pt_ma-svp(p)" SPHERICAL -Pt S - 1.6559563E+01 -0.5380880 - 1.3892440E+01 0.9140216 -Pt S - 5.8531045E+00 1.0000000 -Pt S - 1.2498641E+00 1.0000000 -Pt S - 5.5606439E-01 1.0000000 -Pt S - 1.3793094E-01 1.0000000 -Pt S - 4.8989034E-02 1.0000000 -Pt P - 8.1000000E+00 0.7295561 - 7.2000000E+00 -0.9544181 - 1.5588403E+00 0.5714049 - 7.3230402E-01 0.4950823 -Pt P - 3.0270485E-01 1.0000000 -Pt P - 5.0000000E-02 1.0000000 -Pt D - 4.6299537E+00 -0.0877745 - 2.1980241E+00 0.2115836 - 9.3629991E-01 0.4653386 - 3.7160028E-01 0.4112917 -Pt D - 1.3155929E-01 1.0000000 -Pt S - 1.6329678E-02 1.0000000 -Pt P - 1.6666667E-02 1.0000000 -END - -basis "Au_ma-svp(p)" SPHERICAL -Au S - 2.0115299E+01 -0.1591072 - 1.2193477E+01 0.7910553 -Au S - 6.0735294E+00 1.0000000 -Au S - 1.3174452E+00 1.0000000 -Au S - 5.8596768E-01 1.0000000 -Au S - 1.3875427E-01 1.0000000 -Au S - 4.8876986E-02 1.0000000 -Au P - 8.6096650E+00 0.5005302 - 7.3353260E+00 -0.7268158 - 1.6575296E+00 0.5731551 - 7.8159310E-01 0.4957907 -Au P - 3.2384841E-01 1.0000000 -Au P - 5.4000000E-02 1.0000000 -Au D - 4.1439490E+00 -0.3709957 - 3.5682570E+00 0.4019723 - 1.2345757E+00 0.4600199 - 4.8190232E-01 0.4615213 -Au D - 1.6490637E-01 1.0000000 -Au S - 1.6292329E-02 1.0000000 -Au P - 1.8000000E-02 1.0000000 -END - -basis "Hg_ma-svp(p)" SPHERICAL -Hg S - 2.6842049E+01 -0.0268451 - 1.0320909E+01 0.8177128 -Hg S - 6.3656242E+00 1.0000000 -Hg S - 1.3898932E+00 1.0000000 -Hg S - 6.3706743E-01 1.0000000 -Hg S - 1.6047725E-01 1.0000000 -Hg S - 5.6410423E-02 1.0000000 -Hg P - 9.7729900E+00 0.2121094 - 7.1690950E+00 -0.4402634 - 1.7559568E+00 0.5840631 - 8.3145670E-01 0.4935975 -Hg P - 3.4494918E-01 1.0000000 -Hg P - 7.0000000E-02 1.0000000 -Hg D - 4.2800000E+00 -0.3203341 - 3.4800000E+00 0.3774847 - 1.2535870E+00 0.4834228 - 5.0841367E-01 0.4349352 -Hg D - 1.8501599E-01 1.0000000 -Hg S - 1.8803474E-02 1.0000000 -Hg P - 2.3333333E-02 1.0000000 -END - -basis "Tl_ma-svp(p)" SPHERICAL -Tl S - 4.5356925E+01 0.0050938 - 2.0278843E+01 -0.1480570 - 1.4420612E+01 0.3676845 - 6.2161910E+00 -0.6682039 - 1.5002511E+00 0.9623281 - 7.6330879E-01 0.3317600 -Tl S - 7.8193195E+00 -0.0188286 - 1.3176904E+00 0.3209343 -Tl S - 1.7643545E-01 1.0000000 -Tl S - 6.5296835E-02 1.0000000 -Tl P - 9.0323058E+00 0.2273884 - 7.5356420E+00 -0.3511798 - 1.0521422E+00 0.2569009 - 5.0303933E-01 0.0845499 -Tl P - 2.0067661E+00 1.0000000 -Tl P - 1.6675605E-01 1.0000000 -Tl P - 4.8596401E-02 1.0000000 -Tl D - 9.4421941E+00 0.0582508 - 7.4410003E+00 -0.1178920 - 1.9831618E+00 0.3423206 - 9.1671749E-01 0.4755728 - 3.9647208E-01 0.3052803 -Tl D - 1.5500000E-01 1.0000000 -Tl S - 2.1765612E-02 1.0000000 -Tl P - 1.6198800E-02 1.0000000 -END - -basis "Pb_ma-svp(p)" SPHERICAL -Pb S - 5.5727520E+01 0.0029681 - 2.0302913E+01 -0.1435263 - 1.4558629E+01 0.3755419 - 6.5370531E+00 -0.6725310 - 1.5933901E+00 0.9588753 - 8.3051420E-01 0.3259363 -Pb S - 8.0719474E+00 -0.0204121 - 1.4165737E+00 0.3286583 -Pb S - 2.0418933E-01 1.0000000 -Pb S - 7.7159008E-02 1.0000000 -Pb P - 9.5531412E+00 0.2054294 - 7.5327685E+00 -0.3640759 - 1.1185540E+00 0.3221748 - 5.3739855E-01 0.0966777 -Pb P - 2.1359870E+00 1.0000000 -Pb P - 2.0027495E-01 1.0000000 -Pb P - 6.3408012E-02 1.0000000 -Pb D - 1.3494506E+01 0.0115710 - 7.0609770E+00 -0.0667466 - 2.1581835E+00 0.3397876 - 1.0148541E+00 0.4852304 - 4.4632673E-01 0.2968292 -Pb D - 1.7500000E-01 1.0000000 -Pb S - 2.5719669E-02 1.0000000 -Pb P - 2.1136004E-02 1.0000000 -END - -basis "Bi_ma-svp(p)" SPHERICAL -Bi S - 1.7519632E+02 0.0008028 - 1.9820148E+01 -0.1462446 - 1.4960110E+01 0.3743572 - 6.7065786E+00 -0.6847602 - 1.7391968E+00 0.9096732 - 9.4504731E-01 0.3869580 -Bi S - 8.4636833E+00 -0.0200372 - 1.5317839E+00 0.3105441 -Bi S - 2.3405392E-01 1.0000000 -Bi S - 9.0268815E-02 1.0000000 -Bi P - 1.0672046E+01 0.1439126 - 7.1992186E+00 -0.3799461 - 1.5359698E+00 0.5326803 - 7.2201276E-01 0.2303770 -Bi P - 2.8508662E+00 1.0000000 -Bi P - 2.3769419E-01 1.0000000 -Bi P - 7.8768140E-02 1.0000000 -Bi D - 1.5834274E+01 0.0085063 - 7.0956896E+00 -0.0659544 - 2.3363137E+00 0.3370716 - 1.1208861E+00 0.4912872 - 5.0309487E-01 0.2909593 -Bi D - 2.0000000E-01 1.0000000 -Bi S - 3.0089605E-02 1.0000000 -Bi P - 2.6256047E-02 1.0000000 -END - -basis "Po_ma-svp(p)" SPHERICAL -Po S - 2.7813784E+02 0.0009169 - 1.9659291E+01 -0.1471301 - 1.5016230E+01 0.3879041 - 7.1149979E+00 -0.6705997 - 1.7879214E+00 0.9121293 - 9.4021655E-01 0.2915376 -Po S - 8.7584162E+00 -0.0215614 - 1.6503946E+00 0.3163899 -Po S - 2.6329582E-01 1.0000000 -Po S - 1.0190654E-01 1.0000000 -Po P - 1.0445946E+01 0.2363184 - 8.0293102E+00 -0.4501782 - 1.3588798E+00 0.4416033 - 6.6829183E-01 0.1457529 -Po P - 2.4460635E+00 1.0000000 -Po P - 2.7242943E-01 1.0000000 -Po P - 8.8796031E-02 1.0000000 -Po D - 1.8292670E+01 0.0072031 - 7.1695579E+00 -0.0661605 - 2.5029225E+00 0.3436345 - 1.2115945E+00 0.5052910 - 5.4713334E-01 0.2830116 -Po D - 2.1500000E-01 1.0000000 -Po S - 3.3968848E-02 1.0000000 -Po P - 2.9598677E-02 1.0000000 -END - -basis "At_ma-svp(p)" SPHERICAL -At S - 3.0323376E+02 0.0006350 - 2.0289449E+01 -0.1382317 - 1.5383783E+01 0.3833319 - 7.4702184E+00 -0.6683756 - 1.8731608E+00 0.9154588 - 9.7426848E-01 0.2555957 -At S - 8.9610112E+00 -0.0230930 - 1.7804284E+00 0.3169064 -At S - 2.9269461E-01 1.0000000 -At S - 1.1395353E-01 1.0000000 -At P - 1.0722023E+01 0.2619487 - 8.4823339E+00 -0.4660723 - 1.3474291E+00 0.4211985 - 6.2824011E-01 0.1064322 -At P - 2.4814897E+00 1.0000000 -At P - 3.1036518E-01 1.0000000 -At P - 1.0144862E-01 1.0000000 -At D - 2.0799820E+01 0.0065228 - 7.1664617E+00 -0.0677809 - 2.6934397E+00 0.3395499 - 1.3175112E+00 0.5089956 - 5.9997066E-01 0.2752677 -At D - 2.3500000E-01 1.0000000 -At S - 3.7984510E-02 1.0000000 -At P - 3.3816207E-02 1.0000000 -END - -basis "Rn_ma-svp(p)" SPHERICAL -Rn S - 5.1877442E+03 0.0001610 - 7.6814491E+02 0.0010508 - 1.5935182E+02 0.0027375 - 2.1863433E+01 -0.5504590 - 1.8388690E+01 0.7832137 -Rn S - 2.4816226E+01 -0.0826368 - 7.2923302E+00 1.0926256 -Rn S - 2.0850437E+00 1.0000000 -Rn S - 1.0915246E+00 1.0000000 -Rn S - 3.4915708E-01 1.0000000 -Rn S - 1.3648423E-01 1.0000000 -Rn P - 1.9468919E+02 0.0002627 - 1.1210014E+01 0.1995230 - 7.5298316E+00 -0.4599448 -Rn P - 9.0845000E+00 -0.2309392 - 6.2631490E+00 0.3974761 - 2.2545194E+00 0.8302669 - 1.1180667E+00 0.5146701 -Rn P - 4.7444493E-01 1.0000000 -Rn P - 2.0172355E-01 1.0000000 -Rn P - 7.9503144E-02 1.0000000 -Rn D - 7.5302724E+01 0.0007359 - 1.7965914E+01 0.0089491 - 7.3741298E+00 -0.0766417 - 3.2296259E+00 0.2297540 - 1.7937841E+00 0.4399150 - 9.4633320E-01 0.3525940 -Rn D - 4.6860482E-01 1.0000000 -Rn D - 2.0000000E-01 1.0000000 -Rn F - 4.1806000E-01 1.0000000 -Rn F - 2.1000000E+00 1.0000000 -Rn S - 4.5494743E-02 1.0000000 -Rn P - 2.6501048E-02 1.0000000 -END - diff --git a/src/basis/libraries/ma-tzvp b/src/basis/libraries/ma-tzvp deleted file mode 100644 index c1ddf3dad5..0000000000 --- a/src/basis/libraries/ma-tzvp +++ /dev/null @@ -1,4523 +0,0 @@ -# ma-tzvp -# Elements References -# -------- ---------- -# H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn: F. Weigend, R. Ahlrichs Phys. Chem. Chem. Phys. 7 3297, (2005); J. Zheng, X. Xu, and D. G. Truhlar Theor. Chem. Acc. 128, 295-305 (2010) -# -basis "H_ma-tzvp" SPHERICAL -H S - 3.4061341E+01 0.0060252 - 5.1235746E+00 0.0450211 - 1.1646626E+00 0.2018973 -H S - 3.2723041E-01 1.0000000 -H S - 1.0307241E-01 1.0000000 -H P - 8.0000000E-01 1.0000000 -END - -basis "He_ma-tzvp" SPHERICAL -He S - 9.8078322E+01 0.0075803 - 1.4764404E+01 0.0548486 - 3.3185831E+00 0.2207438 -He S - 8.7413870E-01 1.0000000 -He S - 2.4459897E-01 1.0000000 -He P - 1.0000000E+00 1.0000000 -He S - 8.1532991E-02 1.0000000 -He P - 3.3333333E-01 1.0000000 -END - -basis "Li_ma-tzvp" SPHERICAL -Li S - 6.2692628E+03 0.0002054 - 9.4031612E+02 0.0015917 - 2.1422108E+02 0.0082870 - 6.0759840E+01 0.0338564 - 1.9915152E+01 0.1110323 - 7.3171510E+00 0.2744938 -Li S - 2.9724674E+00 0.2379246 - 1.2639852E+00 0.3076541 -Li S - 5.1427490E-01 1.0000000 -Li S - 7.7030886E-02 1.0000000 -Li S - 2.8938896E-02 1.0000000 -Li P - 4.0000000E-01 1.0000000 -Li P - 6.0000000E-02 1.0000000 -Li P - 3.3270000E+00 1.0000000 -Li S - 9.6462988E-03 1.0000000 -Li P - 2.0000000E-02 1.0000000 -END - -basis "Be_ma-tzvp" SPHERICAL -Be S - 4.7002366E+03 0.0002358 - 7.0482846E+02 0.0018244 - 1.6043110E+02 0.0093966 - 4.5425347E+01 0.0369089 - 1.4798334E+01 0.1089756 - 5.3512453E+00 0.2169428 -Be S - 2.1542045E+00 0.4469541 - 9.3363744E-01 0.2086699 -Be S - 1.8791433E-01 1.0000000 -Be S - 7.4648268E-02 1.0000000 -Be S - 3.2650485E-02 1.0000000 -Be P - 7.1695694E-01 -0.1687785 - 1.9541933E-01 -0.5140342 -Be P - 3.6316917E+00 1.0000000 -Be P - 6.0515466E-02 1.0000000 -Be D - 1.8000000E-01 1.0000000 -Be S - 1.0883495E-02 1.0000000 -Be P - 2.0171822E-02 1.0000000 -END - -basis "B_ma-tzvp" SPHERICAL -B S - 8.5648661E+03 0.0002284 - 1.2841516E+03 0.0017683 - 2.9227872E+02 0.0091407 - 8.2775469E+01 0.0363426 - 2.7017939E+01 0.1106346 - 9.8149620E+00 0.2336734 -B S - 3.9318559E+00 0.4181878 - 1.6595600E+00 0.2232547 -B S - 3.5762965E-01 1.0000000 -B S - 1.4246277E-01 1.0000000 -B S - 6.0560595E-02 1.0000000 -B P - 2.2453876E+01 0.0050266 - 5.1045058E+00 0.0328017 - 1.4986081E+00 0.1315123 - 5.0927831E-01 0.3319717 -B P - 1.8147078E-01 1.0000000 -B P - 6.4621894E-02 1.0000000 -B D - 6.6100000E-01 1.0000000 -B D - 1.9900000E-01 1.0000000 -B F - 4.9000000E-01 1.0000000 -B S - 2.0186865E-02 1.0000000 -B P - 2.1540631E-02 1.0000000 -END - -basis "C_ma-tzvp" SPHERICAL -C S - 1.3575350E+04 0.0002225 - 2.0352334E+03 0.0017233 - 4.6322562E+02 0.0089256 - 1.3120020E+02 0.0357280 - 4.2853016E+01 0.1107626 - 1.5584186E+01 0.2429563 -C S - 6.2067139E+00 0.4144026 - 2.5764897E+00 0.2374497 -C S - 5.7696339E-01 1.0000000 -C S - 2.2972831E-01 1.0000000 -C S - 9.5164440E-02 1.0000000 -C P - 3.4697232E+01 0.0053334 - 7.9582623E+00 0.0358641 - 2.3780827E+00 0.1421587 - 8.1433208E-01 0.3427047 -C P - 2.8887547E-01 1.0000000 -C P - 1.0056824E-01 1.0000000 -C D - 1.0970000E+00 1.0000000 -C D - 3.1800000E-01 1.0000000 -C F - 7.6100000E-01 1.0000000 -C S - 3.1721480E-02 1.0000000 -C P - 3.3522746E-02 1.0000000 -END - -basis "N_ma-tzvp" SPHERICAL -N S - 1.9730801E+04 0.0002189 - 2.9578959E+03 0.0016961 - 6.7322134E+02 0.0087955 - 1.9068249E+02 0.0353594 - 6.2295442E+01 0.1109579 - 2.2654161E+01 0.2498297 -N S - 8.9791477E+00 0.4062390 - 3.6863002E+00 0.2433822 -N S - 8.4660077E-01 1.0000000 -N S - 3.3647134E-01 1.0000000 -N S - 1.3647654E-01 1.0000000 -N P - 4.9200381E+01 0.0055552 - 1.1346791E+01 0.0380524 - 3.4273972E+00 0.1495367 - 1.1785525E+00 0.3494931 -N P - 4.1642205E-01 1.0000000 -N P - 1.4260826E-01 1.0000000 -N D - 1.6540000E+00 1.0000000 -N D - 4.6900000E-01 1.0000000 -N F - 1.0930000E+00 1.0000000 -N S - 4.5492179E-02 1.0000000 -N P - 4.7536087E-02 1.0000000 -END - -basis "O_ma-tzvp" SPHERICAL -O S - 2.7032383E+04 0.0002173 - 4.0523871E+03 0.0016839 - 9.2232723E+02 0.0087396 - 2.6124071E+02 0.0352400 - 8.5354641E+01 0.1115352 - 3.1035035E+01 0.2558895 -O S - 1.2260861E+01 0.3976873 - 4.9987076E+00 0.2462785 -O S - 1.1703108E+00 1.0000000 -O S - 4.6474741E-01 1.0000000 -O S - 1.8504536E-01 1.0000000 -O P - 6.3274955E+01 0.0060685 - 1.4627049E+01 0.0419126 - 4.4501223E+00 0.1615384 - 1.5275800E+00 0.3570695 -O P - 5.2935118E-01 1.0000000 -O P - 1.7478421E-01 1.0000000 -O D - 2.3140000E+00 1.0000000 -O D - 6.4500000E-01 1.0000000 -O F - 1.4280000E+00 1.0000000 -O S - 6.1681788E-02 1.0000000 -O P - 5.8261404E-02 1.0000000 -END - -basis "F_ma-tzvp" SPHERICAL -F S - 3.5479100E+04 0.0002155 - 5.3184729E+03 0.0016701 - 1.2104811E+03 0.0086733 - 3.4285518E+02 0.0350499 - 1.1201943E+02 0.1116532 - 4.0714740E+01 0.2598851 -F S - 1.6039678E+01 0.3942297 - 6.5038187E+00 0.2499824 -F S - 1.5440478E+00 1.0000000 -F S - 6.1223453E-01 1.0000000 -F S - 2.4027980E-01 1.0000000 -F P - 8.0233900E+01 0.0063686 - 1.8594011E+01 0.0443031 - 5.6867903E+00 0.1686725 - 1.9511006E+00 0.3616635 -F P - 6.6970211E-01 1.0000000 -F P - 2.1651300E-01 1.0000000 -F D - 3.1070000E+00 1.0000000 -F D - 8.5500000E-01 1.0000000 -F F - 1.9170000E+00 1.0000000 -F S - 8.0093266E-02 1.0000000 -F P - 7.2171001E-02 1.0000000 -END - -basis "Ne_ma-tzvp" SPHERICAL -Ne S - 4.5069464E+04 0.0002169 - 6.7559769E+03 0.0016813 - 1.5376503E+03 0.0087356 - 4.3551698E+02 0.0353613 - 1.4228656E+02 0.1132152 - 5.1692154E+01 0.2665465 -Ne S - 2.0315870E+01 0.3963196 - 8.2021943E+00 0.2558281 -Ne S - 1.9681276E+00 1.0000000 -Ne S - 7.7904756E-01 1.0000000 -Ne S - 3.0229502E-01 1.0000000 -Ne P - 9.9782996E+01 0.0065569 - 2.3176124E+01 0.0458880 - 7.1163946E+00 0.1733129 - 2.4418711E+00 0.3647527 -Ne P - 8.3389606E-01 1.0000000 -Ne P - 2.6607311E-01 1.0000000 -Ne D - 4.0140000E+00 1.0000000 -Ne D - 1.0960000E+00 1.0000000 -Ne F - 2.5440000E+00 1.0000000 -Ne S - 1.0076501E-01 1.0000000 -Ne P - 8.8691038E-02 1.0000000 -END - -basis "Na_ma-tzvp" SPHERICAL -Na S - 2.6041110E+04 0.0006181 - 3.9061269E+03 0.0047749 - 8.8897455E+02 0.0244717 - 2.5145498E+02 0.0947554 - 8.1650144E+01 0.2686750 - 2.8904158E+01 0.4792548 - 1.0625783E+01 0.3324859 -Na S - 5.3769410E+01 0.0195277 - 1.6308243E+01 0.0926480 - 2.3730384E+00 -0.3993867 -Na S - 9.5730773E-01 1.6428595 - 4.0806461E-01 0.5569260 -Na S - 4.9967582E-02 1.0000000 -Na S - 1.9268616E-02 1.0000000 -Na P - 1.3807980E+02 0.0057952 - 3.2232700E+01 0.0416208 - 9.9816075E+00 0.1628192 - 3.4822034E+00 0.3601178 - 1.2299135E+00 0.4485898 -Na P - 4.1743959E-01 1.0000000 -Na P - 3.0000000E-02 1.0000000 -Na P - 9.1000000E-02 1.0000000 -Na D - 2.6090000E+00 1.0000000 -Na D - 4.3000000E-01 1.0000000 -Na D - 1.0000000E-01 1.0000000 -Na S - 6.4228721E-03 1.0000000 -Na P - 1.0000000E-02 1.0000000 -END - -basis "Mg_ma-tzvp" SPHERICAL -Mg S - 3.1438350E+04 0.0006091 - 4.7155153E+03 0.0047066 - 1.0731629E+03 0.0241358 - 3.0357239E+02 0.0936290 - 9.8626251E+01 0.2664674 - 3.4943808E+01 0.4789093 - 1.2859785E+01 0.3369849 -Mg S - 6.4876913E+01 0.0191809 - 1.9725521E+01 0.0909137 - 2.8951804E+00 -0.3956376 -Mg S - 1.1960455E+00 1.6827603 - 5.4329451E-01 0.5214109 -Mg S - 1.0099104E-01 1.0000000 -Mg S - 3.6865728E-02 1.0000000 -Mg P - 1.7987190E+02 0.0053800 - 4.2120069E+01 0.0393180 - 1.3120503E+01 0.1574013 - 4.6257504E+00 0.3591909 - 1.6695211E+00 0.4553338 -Mg P - 5.8551012E-01 1.0000000 -Mg P - 1.8914796E-01 1.0000000 -Mg P - 5.3768755E-02 1.0000000 -Mg D - 3.4440000E+00 1.0000000 -Mg D - 2.9000000E-01 1.0000000 -Mg D - 7.0000000E-02 1.0000000 -Mg S - 1.2288576E-02 1.0000000 -Mg P - 1.7922918E-02 1.0000000 -END - -basis "Al_ma-tzvp" SPHERICAL -Al S - 3.7792551E+04 0.0005705 - 5.6680682E+03 0.0044093 - 1.2898583E+03 0.0226310 - 3.6486596E+02 0.0880256 - 1.1857632E+02 0.2522370 - 4.2024868E+01 0.4596055 - 1.5499502E+01 0.3327789 -Al S - 7.5208027E+01 0.0192506 - 2.3031409E+01 0.0879067 - 3.6348798E+00 -0.3424670 -Al S - 1.6065050E+00 1.5106266 - 7.6103395E-01 0.5807102 -Al S - 1.6556709E-01 1.0000000 -Al S - 6.0041577E-02 1.0000000 -Al P - 4.5252303E+02 0.0023111 - 1.0708195E+02 0.0185686 - 3.4131021E+01 0.0872162 - 1.2587037E+01 0.2690210 - 4.9811920E+00 0.5212832 -Al P - 2.0070351E+00 1.0000000 -Al P - 8.0083714E-01 1.0000000 -Al P - 2.0178927E-01 1.0000000 -Al P - 5.7895550E-02 1.0000000 -Al D - 1.5700000E+00 0.2000000 - 3.3300000E-01 1.0000000 -Al D - 1.1100000E-01 1.0000000 -Al F - 2.4400000E-01 1.0000000 -Al S - 2.0013859E-02 1.0000000 -Al P - 1.9298517E-02 1.0000000 -END - -basis "Si_ma-tzvp" SPHERICAL -Si S - 4.4773358E+04 0.0005591 - 6.7171992E+03 0.0043206 - 1.5288960E+03 0.0221871 - 4.3254747E+02 0.0864892 - 1.4061505E+02 0.2493989 - 4.9857637E+01 0.4601720 - 1.8434975E+01 0.3425024 -Si S - 8.6533886E+01 0.0213001 - 2.6624607E+01 0.0946761 - 4.4953057E+00 -0.3261626 -Si S - 2.1035046E+00 1.3980804 - 1.0106095E+00 0.6386579 -Si S - 2.3701751E-01 1.0000000 -Si S - 8.5703405E-02 1.0000000 -Si P - 3.9447504E+02 0.0026286 - 9.3137683E+01 0.0205563 - 2.9519609E+01 0.0920703 - 1.0781664E+01 0.2556589 - 4.1626575E+00 0.4211171 -Si P - 1.6247973E+00 1.0000000 -Si P - 5.4306660E-01 1.0000000 -Si P - 2.0582074E-01 1.0000000 -Si P - 7.0053487E-02 1.0000000 -Si D - 2.3030000E+00 0.2000000 - 4.7600000E-01 1.0000000 -Si D - 1.6000000E-01 1.0000000 -Si F - 3.3600000E-01 1.0000000 -Si S - 2.8567802E-02 1.0000000 -Si P - 2.3351162E-02 1.0000000 -END - -basis "P_ma-tzvp" SPHERICAL -P S - 5.2426999E+04 0.0005521 - 7.8632661E+03 0.0042679 - 1.7895227E+03 0.0219315 - 5.0627300E+02 0.0856672 - 1.6460699E+02 0.2484069 - 5.8391919E+01 0.4633675 - 2.1643663E+01 0.3535056 -P S - 9.9013838E+01 0.0218957 - 3.0550440E+01 0.0956505 - 5.4537088E+00 -0.2945427 -P S - 2.6503363E+00 1.3294381 - 1.2726689E+00 0.6610940 -P S - 3.1645005E-01 1.0000000 -P S - 1.1417467E-01 1.0000000 -P P - 4.7227219E+02 0.0025711 - 1.1158883E+02 0.0202503 - 3.5445936E+01 0.0915807 - 1.2990777E+01 0.2574945 - 5.0486222E+00 0.4286290 -P P - 1.9934050E+00 1.0000000 -P P - 6.6527284E-01 1.0000000 -P P - 2.5516832E-01 1.0000000 -P P - 9.0357762E-02 1.0000000 -P D - 3.1200000E+00 0.2000000 - 6.4800000E-01 1.0000000 -P D - 2.1800000E-01 1.0000000 -P F - 4.5200000E-01 1.0000000 -P S - 3.8058223E-02 1.0000000 -P P - 3.0119254E-02 1.0000000 -END - -basis "S_ma-tzvp" SPHERICAL -S S - 6.0700928E+04 0.0005470 - 9.1026107E+03 0.0042297 - 2.0714166E+03 0.0217478 - 5.8602477E+02 0.0851001 - 1.9055395E+02 0.2479913 - 6.7630384E+01 0.4670364 - 2.5127307E+01 0.3643459 -S S - 1.1257463E+02 0.0216700 - 3.4795554E+01 0.0936023 - 6.5115556E+00 -0.2606800 -S S - 3.2399032E+00 1.2842089 - 1.5477161E+00 0.6603642 -S S - 4.0541030E-01 1.0000000 -S S - 1.4550651E-01 1.0000000 -S P - 5.6436716E+02 0.0024797 - 1.3342624E+02 0.0196779 - 4.2468271E+01 0.0899800 - 1.5616528E+01 0.2570588 - 6.1093988E+00 0.4351517 -S P - 2.4404160E+00 1.0000000 -S P - 8.3882201E-01 1.0000000 -S P - 3.1288747E-01 1.0000000 -S P - 1.0770109E-01 1.0000000 -S D - 3.7560000E+00 0.2000000 - 8.1200000E-01 1.0000000 -S D - 2.7300000E-01 1.0000000 -S F - 5.5700000E-01 1.0000000 -S S - 4.8502170E-02 1.0000000 -S P - 3.5900363E-02 1.0000000 -END - -basis "Cl_ma-tzvp" SPHERICAL -Cl S - 6.9507991E+04 0.0005431 - 1.0426157E+04 0.0041990 - 2.3732334E+03 0.0215921 - 6.7156420E+02 0.0845989 - 2.1842000E+02 0.2475725 - 7.7572250E+01 0.4701693 - 2.8888815E+01 0.3743637 -Cl S - 1.2710527E+02 0.0251822 - 3.9339583E+01 0.1078611 - 7.6740680E+00 -0.2740882 -Cl S - 3.8745628E+00 1.3213875 - 1.8385833E+00 0.6863696 -Cl S - 5.0229058E-01 1.0000000 -Cl S - 1.7962723E-01 1.0000000 -Cl P - 6.6650423E+02 0.0023633 - 1.5764242E+02 0.0188793 - 5.0262521E+01 0.0872063 - 1.8536078E+01 0.2528561 - 7.2940533E+00 0.4350715 -Cl P - 2.9433249E+00 1.0000000 -Cl P - 1.0404971E+00 1.0000000 -Cl P - 3.8456415E-01 1.0000000 -Cl P - 1.3069643E-01 1.0000000 -Cl D - 4.6100000E+00 0.2000000 - 1.0110000E+00 1.0000000 -Cl D - 3.3900000E-01 1.0000000 -Cl F - 7.0600000E-01 1.0000000 -Cl S - 5.9875745E-02 1.0000000 -Cl P - 4.3565476E-02 1.0000000 -END - -basis "Ar_ma-tzvp" SPHERICAL -Ar S - 7.9111423E+04 0.0005103 - 1.1864746E+04 0.0039463 - 2.7001643E+03 0.0203071 - 7.6395943E+02 0.0796918 - 2.4845151E+02 0.2342062 - 8.8283581E+01 0.4483385 - 3.2948607E+01 0.3640817 -Ar S - 1.4255358E+02 0.0263874 - 4.4163688E+01 0.1122643 - 8.9524995E+00 -0.2617892 -Ar S - 4.5546921E+00 1.3002485 - 2.1444079E+00 0.6719724 -Ar S - 6.0708777E-01 1.0000000 -Ar S - 2.1651432E-01 1.0000000 -Ar P - 7.7677542E+02 0.0022028 - 1.8380107E+02 0.0176942 - 5.8694003E+01 0.0824313 - 2.1701592E+01 0.2420728 - 8.5821490E+00 0.4226356 -Ar P - 3.4922679E+00 1.0000000 -Ar P - 1.2637427E+00 1.0000000 -Ar P - 4.6607870E-01 1.0000000 -Ar P - 1.5766003E-01 1.0000000 -Ar D - 5.5510000E+00 0.2000000 - 1.2350000E+00 1.0000000 -Ar D - 4.1200000E-01 1.0000000 -Ar F - 8.9000000E-01 1.0000000 -Ar S - 7.2171440E-02 1.0000000 -Ar P - 5.2553343E-02 1.0000000 -END - -basis "K_ma-tzvp" SPHERICAL -K S - 1.5397618E+05 0.0002366 - 2.3082498E+04 0.0018343 - 5.2532345E+03 0.0095311 - 1.4869550E+03 0.0386384 - 4.8406334E+02 0.1248077 - 1.7356654E+02 0.2927886 - 6.7116381E+01 0.4063343 - 2.6339502E+01 0.2007722 -K S - 1.7287694E+02 -0.0242010 - 5.3058649E+01 -0.1155310 - 7.9212754E+00 0.5745555 - 3.2108880E+00 0.5702319 -K S - 4.5662071E+00 -0.2261576 - 7.0209907E-01 0.7552839 -K S - 2.8258943E-01 1.0000000 -K S - 3.5805825E-02 1.0000000 -K S - 1.5819213E-02 1.0000000 -K P - 7.2818450E+02 0.0026151 - 1.7213265E+02 0.0206736 - 5.4829847E+01 0.0932056 - 2.0166266E+01 0.2543652 - 7.8610729E+00 0.3913113 - 3.1105213E+00 0.2248135 -K P - 1.1757337E+01 -0.0257773 - 1.5139617E+00 0.5735943 - 5.8328592E-01 1.0798320 -K P - 2.1570478E-01 1.0000000 -K P - 4.1737000E-02 1.0000000 -K D - 9.3000000E-01 1.0000000 -K D - 1.8000000E-01 1.0000000 -K D - 5.4000000E-02 1.0000000 -K S - 5.2730711E-03 1.0000000 -K P - 1.3912333E-02 1.0000000 -END - -basis "Ca_ma-tzvp" SPHERICAL -Ca S - 1.7251733E+05 0.0002332 - 2.5861519E+04 0.0018077 - 5.8856619E+03 0.0093944 - 1.6659730E+03 0.0381084 - 5.4236718E+02 0.1233120 - 1.9457803E+02 0.2900447 - 7.5303598E+01 0.4058715 - 2.9574063E+01 0.2039841 -Ca S - 1.9120075E+02 -0.0244198 - 5.8840300E+01 -0.1154703 - 8.9642541E+00 0.5635664 - 3.6856961E+00 0.5670968 -Ca S - 5.2464290E+00 -0.2282533 - 8.4862622E-01 0.7262522 -Ca S - 3.6743301E-01 1.0000000 -Ca S - 6.6821583E-02 1.0000000 -Ca S - 2.6759730E-02 1.0000000 -Ca P - 8.3697262E+02 0.0025258 - 1.9793040E+02 0.0200765 - 6.3135558E+01 0.0913030 - 2.3282687E+01 0.2524703 - 9.1176445E+00 0.3942633 - 3.6336120E+00 0.2301156 -Ca P - 1.3494163E+01 -0.0264950 - 1.8139260E+00 0.5508811 - 7.1981826E-01 1.0280617 -Ca P - 2.7629577E-01 1.0000000 -Ca P - 7.4979000E-02 1.0000000 -Ca P - 2.6927000E-02 1.0000000 -Ca D - 5.4979094E+00 0.0737700 - 1.3177128E+00 0.2605285 -Ca D - 3.2188683E-01 1.0000000 -Ca D - 7.0528615E-02 1.0000000 -Ca S - 8.9199101E-03 1.0000000 -Ca P - 8.9756667E-03 1.0000000 -END - -basis "Sc_ma-tzvp" SPHERICAL -Sc S - 1.9161292E+05 0.0002308 - 2.8723850E+04 0.0017890 - 6.5370116E+03 0.0092990 - 1.8503097E+03 0.0377394 - 6.0238855E+02 0.1222715 - 2.1617325E+02 0.2881482 - 8.3712518E+01 0.4051754 - 3.2908707E+01 0.2056602 -Sc S - 2.1134393E+02 -0.0245280 - 6.5128920E+01 -0.1157016 - 1.0034312E+01 0.5599528 - 4.1596885E+00 0.5608777 -Sc S - 6.0009042E+00 -0.2284049 - 9.8255784E-01 0.7194897 -Sc S - 4.2483193E-01 1.0000000 -Sc S - 7.7185462E-02 1.0000000 -Sc S - 3.0147220E-02 1.0000000 -Sc P - 9.4734123E+02 0.0024737 - 2.2409700E+02 0.0197430 - 7.1560335E+01 0.0903571 - 2.6444824E+01 0.2520160 - 1.0393798E+01 0.3967554 - 4.1606305E+00 0.2320862 -Sc P - 1.5565737E+01 -0.0271294 - 2.1121545E+00 0.5510926 - 8.4184709E-01 1.0090636 -Sc P - 3.2297543E-01 1.0000000 -Sc P - 8.9748000E-02 1.0000000 -Sc D - 3.0989391E+01 0.0119028 - 8.6905465E+00 0.0676559 - 2.9520256E+00 0.2133254 - 1.0761911E+00 0.3839108 -Sc D - 3.8338915E-01 1.0000000 -Sc D - 1.2534686E-01 1.0000000 -Sc D - 4.1000000E-02 1.0000000 -Sc F - 3.4500000E-01 1.0000000 -Sc S - 1.0049073E-02 1.0000000 -Sc P - 2.9916000E-02 1.0000000 -END - -basis "Ti_ma-tzvp" SPHERICAL -Ti S - 2.1157569E+05 0.0002332 - 3.1714945E+04 0.0018080 - 7.2175477E+03 0.0093984 - 2.0429394E+03 0.0381569 - 6.6512896E+02 0.1237476 - 2.3874942E+02 0.2920855 - 9.2508691E+01 0.4122680 - 3.6403919E+01 0.2109053 -Ti S - 2.3272625E+02 -0.0249201 - 7.1791210E+01 -0.1174649 - 1.1158535E+01 0.5650334 - 4.6548135E+00 0.5621110 -Ti S - 6.8034629E+00 -0.2301143 - 1.1201076E+00 0.7210319 -Ti S - 4.8080119E-01 1.0000000 -Ti S - 8.5157275E-02 1.0000000 -Ti S - 3.2657477E-02 1.0000000 -Ti P - 1.0631475E+03 0.0024691 - 2.5156507E+02 0.0197733 - 8.0408555E+01 0.0909880 - 2.9768193E+01 0.2555990 - 1.1736831E+01 0.4048939 - 4.7142375E+00 0.2369340 -Ti P - 1.7796804E+01 -0.0278786 - 2.4272699E+00 0.5567291 - 9.6823446E-01 1.0055447 -Ti P - 3.7056694E-01 1.0000000 -Ti P - 1.0156100E-01 1.0000000 -Ti D - 3.7713385E+01 0.0115138 - 1.0692931E+01 0.0672463 - 3.6728447E+00 0.2148421 - 1.3588590E+00 0.3889089 -Ti D - 4.9213295E-01 1.0000000 -Ti D - 1.6330521E-01 1.0000000 -Ti D - 5.4000000E-02 1.0000000 -Ti F - 5.6200000E-01 1.0000000 -Ti S - 1.0885826E-02 1.0000000 -Ti P - 3.3853667E-02 1.0000000 -END - -basis "V_ma-tzvp" SPHERICAL -V S - 2.3234065E+05 0.0002307 - 3.4828841E+04 0.0017888 - 7.9265449E+03 0.0092992 - 2.2437733E+03 0.0377615 - 7.3059323E+02 0.1225591 - 2.6232220E+02 0.2896351 - 1.0170404E+02 0.4100470 - 4.0064785E+01 0.2111361 -V S - 2.5524015E+02 -0.0244581 - 7.8804647E+01 -0.1152721 - 1.2340599E+01 0.5517475 - 5.1742019E+00 0.5450453 -V S - 7.6513894E+00 -0.2296764 - 1.2639760E+00 0.7168377 -V S - 5.3861762E-01 1.0000000 -V S - 9.2719296E-02 1.0000000 -V S - 3.4998055E-02 1.0000000 -V P - 1.1842369E+03 0.0024450 - 2.8023075E+02 0.0196435 - 8.9643627E+01 0.0907969 - 3.3242411E+01 0.2565077 - 1.3144514E+01 0.4081539 - 5.2948534E+00 0.2386038 -V P - 2.0175587E+01 -0.0282415 - 2.7605865E+00 0.5557464 - 1.1008901E+00 0.9931992 -V P - 4.2013311E-01 1.0000000 -V P - 1.1124800E-01 1.0000000 -V D - 4.3861135E+01 0.0114872 - 1.2516022E+01 0.0682472 - 4.3313855E+00 0.2183778 - 1.6138856E+00 0.3924521 -V D - 5.8749574E-01 1.0000000 -V D - 1.9515723E-01 1.0000000 -V D - 6.5000000E-02 1.0000000 -V F - 8.3100000E-01 1.0000000 -V S - 1.1666018E-02 1.0000000 -V P - 3.7082667E-02 1.0000000 -END - -basis "Cr_ma-tzvp" SPHERICAL -Cr S - 2.5447781E+05 0.0002339 - 3.8131797E+04 0.0018143 - 8.6752931E+03 0.0094364 - 2.4550100E+03 0.0383436 - 7.9916218E+02 0.1245919 - 2.8690021E+02 0.2948970 - 1.1125413E+02 0.4184615 - 4.3864153E+01 0.2163376 -Cr S - 2.7932669E+02 -0.0234509 - 8.6274732E+01 -0.1108037 - 1.3555756E+01 0.5302897 - 5.6978113E+00 0.5160352 -Cr S - 8.5636583E+00 -0.3810955 - 1.3988297E+00 1.1991591 -Cr S - 5.7288171E-01 1.0000000 -Cr S - 9.0096171E-02 1.0000000 -Cr S - 3.4125885E-02 1.0000000 -Cr P - 1.3064399E+03 0.0024277 - 3.0925311E+02 0.0195440 - 9.8996274E+01 0.0906518 - 3.6756916E+01 0.2569928 - 1.4566657E+01 0.4093550 - 5.8739937E+00 0.2372939 -Cr P - 2.2891000E+01 -0.0281660 - 3.0855002E+00 0.5603412 - 1.2132329E+00 0.9811902 -Cr P - 4.4931681E-01 1.0000000 -Cr P - 1.2067500E-01 1.0000000 -Cr D - 4.3720074E+01 0.0136230 - 1.2391243E+01 0.0789352 - 4.2639442E+00 0.2383384 - 1.5525222E+00 0.3952685 -Cr D - 5.3761929E-01 1.0000000 -Cr D - 1.6493173E-01 1.0000000 -Cr D - 5.1000000E-02 1.0000000 -Cr F - 1.1470000E+00 1.0000000 -Cr S - 1.1375295E-02 1.0000000 -Cr P - 4.0225000E-02 1.0000000 -END - -basis "Mn_ma-tzvp" SPHERICAL -Mn S - 2.7718500E+05 0.0002284 - 4.1550770E+04 0.0017708 - 9.4559700E+03 0.0092077 - 2.6765206E+03 0.0374160 - 8.7146688E+02 0.1216486 - 3.1298306E+02 0.2882439 - 1.2144454E+02 0.4104160 - 4.7922599E+01 0.2137238 -Mn S - 3.0366723E+02 -0.0245899 - 9.3881403E+01 -0.1160261 - 1.4879421E+01 0.5511206 - 6.2865201E+00 0.5370756 -Mn S - 9.4858591E+00 -0.2288926 - 1.5698706E+00 0.7119617 -Mn S - 6.5903214E-01 1.0000000 -Mn S - 1.0686292E-01 1.0000000 -Mn S - 3.9267435E-02 1.0000000 -Mn P - 1.4447978E+03 0.0023994 - 3.4206551E+02 0.0193693 - 1.0958401E+02 0.0902361 - 4.0747988E+01 0.2574547 - 1.6188627E+01 0.4127235 - 6.5484506E+00 0.2408770 -Mn P - 2.5357086E+01 -0.0287072 - 3.4830169E+00 0.5520810 - 1.3858801E+00 0.9722690 -Mn P - 5.2555095E-01 1.0000000 -Mn P - 1.2765000E-01 1.0000000 -Mn D - 5.6563189E+01 0.0115432 - 1.6278735E+01 0.0702998 - 5.6964274E+00 0.2245077 - 2.1411148E+00 0.3970307 -Mn D - 7.8291802E-01 1.0000000 -Mn D - 2.5952311E-01 1.0000000 -Mn D - 8.6000000E-02 1.0000000 -Mn F - 1.3260000E+00 1.0000000 -Mn S - 1.3089145E-02 1.0000000 -Mn P - 4.2550000E-02 1.0000000 -END - -basis "Fe_ma-tzvp" SPHERICAL -Fe S - 3.0078485E+05 0.0002281 - 4.5088971E+04 0.0017682 - 1.0262516E+04 0.0091927 - 2.9052897E+03 0.0373555 - 9.4611487E+02 0.1215111 - 3.3987833E+02 0.2881888 - 1.3194426E+02 0.4112661 - 5.2111494E+01 0.2151858 -Fe S - 3.2948839E+02 -0.0247452 - 1.0192333E+02 -0.1168309 - 1.6240463E+01 0.5529362 - 6.8840676E+00 0.5360164 -Fe S - 1.0470694E+01 -0.2291271 - 1.7360040E+00 0.7115932 -Fe S - 7.2577289E-01 1.0000000 -Fe S - 1.1595528E-01 1.0000000 -Fe S - 4.1968228E-02 1.0000000 -Fe P - 1.5853960E+03 0.0023794 - 3.7538006E+02 0.0192532 - 1.2031817E+02 0.0900218 - 4.4788749E+01 0.2579817 - 1.7829279E+01 0.4149265 - 7.2247154E+00 0.2420747 -Fe P - 2.8143220E+01 -0.0290418 - 3.8743241E+00 0.5531226 - 1.5410752E+00 0.9677114 -Fe P - 5.8285615E-01 1.0000000 -Fe P - 1.3491500E-01 1.0000000 -Fe D - 6.1996675E+01 0.0119720 - 1.7873733E+01 0.0732101 - 6.2744783E+00 0.2310309 - 2.3552337E+00 0.3991071 -Fe D - 8.5432240E-01 1.0000000 -Fe D - 2.7869254E-01 1.0000000 -Fe D - 9.1000000E-02 1.0000000 -Fe F - 1.5980000E+00 1.0000000 -Fe S - 1.3989409E-02 1.0000000 -Fe P - 4.4971667E-02 1.0000000 -END - -basis "Co_ma-tzvp" SPHERICAL -Co S - 3.2581702E+05 0.0002257 - 4.8839636E+04 0.0017499 - 1.1114937E+04 0.0091003 - 3.1461604E+03 0.0369963 - 1.0244378E+03 0.1204427 - 3.6802509E+02 0.2859873 - 1.4291229E+02 0.4090831 - 5.6482649E+01 0.2150015 -Co S - 3.5640298E+02 -0.0247671 - 1.1031165E+02 -0.1170214 - 1.7659635E+01 0.5521552 - 7.5059030E+00 0.5324688 -Co S - 1.1501807E+01 -0.2294247 - 1.9081995E+00 0.7118093 -Co S - 7.9396697E-01 1.0000000 -Co S - 1.2444449E-01 1.0000000 -Co S - 4.4444645E-02 1.0000000 -Co P - 1.7311369E+03 0.0023906 - 4.0991750E+02 0.0193830 - 1.3145649E+02 0.0909054 - 4.8987440E+01 0.2614668 - 1.9537079E+01 0.4215726 - 7.9287282E+00 0.2457181 -Co P - 3.1076018E+01 -0.0294381 - 4.2835181E+00 0.5561557 - 1.7022922E+00 0.9677220 -Co P - 6.4202909E-01 1.0000000 -Co P - 1.4130800E-01 1.0000000 -Co D - 6.8140745E+01 0.0119838 - 1.9685241E+01 0.0736885 - 6.9322129E+00 0.2308550 - 2.6025126E+00 0.3928106 -Co D - 9.4016837E-01 1.0000000 -Co D - 3.0381458E-01 1.0000000 -Co D - 9.8000000E-02 1.0000000 -Co F - 1.9030000E+00 1.0000000 -Co S - 1.4814882E-02 1.0000000 -Co P - 4.7102667E-02 1.0000000 -END - -basis "Ni_ma-tzvp" SPHERICAL -Ni S - 3.5153573E+05 0.0002253 - 5.2695809E+04 0.0017469 - 1.1992468E+04 0.0090850 - 3.3945777E+03 0.0369407 - 1.1053595E+03 0.1203282 - 3.9714678E+02 0.2859672 - 1.5427543E+02 0.4098302 - 6.1018724E+01 0.2162064 -Ni S - 3.8445560E+02 -0.0246513 - 1.1904879E+02 -0.1165851 - 1.9137012E+01 0.5486413 - 8.1526719E+00 0.5264005 -Ni S - 1.2579409E+01 -0.2279788 - 2.0870866E+00 0.7070374 -Ni S - 8.6432569E-01 1.0000000 -Ni S - 1.3283169E-01 1.0000000 -Ni S - 4.6845328E-02 1.0000000 -Ni P - 1.8830907E+03 0.0023748 - 4.4595155E+02 0.0192895 - 1.4308431E+02 0.0907182 - 5.3372921E+01 0.2618141 - 2.1321919E+01 0.4230915 - 8.6643562E+00 0.2464169 -Ni P - 3.4144255E+01 -0.0296771 - 4.7122456E+00 0.5561682 - 1.8709232E+00 0.9635777 -Ni P - 7.0370016E-01 1.0000000 -Ni P - 1.4658800E-01 1.0000000 -Ni D - 7.4591603E+01 0.0120775 - 2.1590633E+01 0.0746373 - 7.6246143E+00 0.2323678 - 2.8632207E+00 0.3904265 -Ni D - 1.0311063E+00 1.0000000 -Ni D - 3.3060761E-01 1.0000000 -Ni D - 1.0600000E-01 1.0000000 -Ni F - 2.1740000E+00 1.0000000 -Ni S - 1.5615109E-02 1.0000000 -Ni P - 4.8862667E-02 1.0000000 -END - -basis "Cu_ma-tzvp" SPHERICAL -Cu S - 3.7751880E+05 0.0002281 - 5.6589984E+04 0.0017688 - 1.2878712E+04 0.0091993 - 3.6453752E+03 0.0374110 - 1.1870073E+03 0.1218987 - 4.2646422E+02 0.2898390 - 1.6570660E+02 0.4153187 - 6.5598943E+01 0.2190580 -Cu S - 4.1441266E+02 -0.0246825 - 1.2832056E+02 -0.1171683 - 2.0622090E+01 0.5530132 - 8.7821226E+00 0.5224272 -Cu S - 1.3741372E+01 -0.2273606 - 2.2431247E+00 0.7176121 -Cu S - 8.9370549E-01 1.0000000 -Cu S - 1.0836700E-01 1.0000000 -Cu S - 3.8806178E-02 1.0000000 -Cu P - 2.0347597E+03 0.0023525 - 4.8190468E+02 0.0191341 - 1.5467483E+02 0.0901711 - 5.7740577E+01 0.2606328 - 2.3099053E+01 0.4209349 - 9.3882479E+00 0.2434462 -Cu P - 3.7596171E+01 -0.0289911 - 5.1240691E+00 0.5491908 - 2.0119996E+00 0.9379333 -Cu P - 7.3860686E-01 1.0000000 -Cu P - 1.5506500E-01 1.0000000 -Cu D - 7.4129461E+01 0.0143632 - 2.1359843E+01 0.0866282 - 7.4995241E+00 0.2563143 - 2.7601394E+00 0.4037406 -Cu D - 9.5362061E-01 1.0000000 -Cu D - 2.8420863E-01 1.0000000 -Cu D - 8.5000000E-02 1.0000000 -Cu F - 2.2330000E+00 1.0000000 -Cu S - 1.2935393E-02 1.0000000 -Cu P - 5.1688333E-02 1.0000000 -END - -basis "Zn_ma-tzvp" SPHERICAL -Zn S - 4.0592431E+05 0.0002244 - 6.0846956E+04 0.0017402 - 1.3847343E+04 0.0090513 - 3.9196159E+03 0.0368173 - 1.2763594E+03 0.1200485 - 4.5867254E+02 0.2857606 - 1.7828725E+02 0.4108746 - 7.0612193E+01 0.2181696 -Zn S - 4.4388078E+02 -0.0249343 - 1.3755875E+02 -0.1181796 - 2.2268083E+01 0.5536732 - 9.5217311E+00 0.5262893 -Zn S - 1.4874114E+01 -0.2292996 - 2.4647518E+00 0.7113548 -Zn S - 1.0113272E+00 1.0000000 -Zn S - 1.4919852E-01 1.0000000 -Zn S - 5.1441873E-02 1.0000000 -Zn P - 2.2053509E+03 0.0023356 - 5.2235301E+02 0.0190310 - 1.6773056E+02 0.0899558 - 6.2670045E+01 0.2611325 - 2.5109749E+01 0.4234845 - 1.0225143E+01 0.2461893 -Zn P - 4.0713443E+01 -0.0300297 - 5.6247091E+00 0.5557525 - 2.2279949E+00 0.9558101 -Zn P - 8.3354742E-01 1.0000000 -Zn P - 1.6245500E-01 1.0000000 -Zn P - 4.7769000E-02 1.0000000 -Zn D - 8.8554315E+01 0.0127282 - 2.5721526E+01 0.0793945 - 9.1278368E+00 0.2449151 - 3.4312364E+00 0.4039053 -Zn D - 1.2308921E+00 1.0000000 -Zn D - 3.9031845E-01 1.0000000 -Zn D - 1.2400000E-01 1.0000000 -Zn F - 2.6140000E+00 1.0000000 -Zn S - 1.7147291E-02 1.0000000 -Zn P - 1.5923000E-02 1.0000000 -END - -basis "Ga_ma-tzvp" SPHERICAL -Ga S - 4.3554866E+05 0.0002365 - 6.5289589E+04 0.0018335 - 1.4858784E+04 0.0095372 - 4.2059735E+03 0.0388034 - 1.3696416E+03 0.1266160 - 4.9230349E+02 0.3017531 - 1.9141923E+02 0.4354393 - 7.5840559E+01 0.2328236 -Ga S - 4.7430811E+02 -0.0267437 - 1.4710298E+02 -0.1265466 - 2.3982599E+01 0.5884035 - 1.0298230E+01 0.5632427 -Ga S - 1.6050381E+01 -0.2451644 - 2.6988469E+00 0.7457805 -Ga S - 1.1428589E+00 1.0000000 -Ga S - 2.0217652E-01 1.0000000 -Ga S - 7.1980152E-02 1.0000000 -Ga P - 2.4320171E+03 0.0022434 - 5.7612050E+02 0.0183423 - 1.8511584E+02 0.0872797 - 6.9246573E+01 0.2568487 - 2.7818108E+01 0.4239838 - 1.1420230E+01 0.2570134 -Ga P - 4.2819662E+01 -0.0193265 - 6.3885901E+00 0.3157139 - 2.6698993E+00 0.5761779 -Ga P - 1.0781784E+00 1.0000000 -Ga P - 2.2796559E-01 1.0000000 -Ga P - 6.2836235E-02 1.0000000 -Ga D - 1.0392332E+02 0.0114646 - 3.0371094E+01 0.0736257 - 1.0872078E+01 0.2350511 - 4.1549138E+00 0.4031856 - 1.5345659E+00 0.4082475 -Ga D - 5.1114264E-01 1.0000000 -Ga D - 3.0622000E-01 1.0000000 -Ga D - 1.1391309E-01 1.0000000 -Ga F - 3.0996095E-01 1.0000000 -Ga S - 2.3993384E-02 1.0000000 -Ga P - 2.0945412E-02 1.0000000 -END - -basis "Ge_ma-tzvp" SPHERICAL -Ge S - 4.6611501E+05 0.0002249 - 6.9875421E+04 0.0017435 - 1.5903277E+04 0.0090691 - 4.5018233E+03 0.0369062 - 1.4660571E+03 0.1205017 - 5.2707842E+02 0.2874864 - 2.0500395E+02 0.4162232 - 8.1251596E+01 0.2239785 -Ge S - 5.0574661E+02 -0.0251846 - 1.5696594E+02 -0.1189893 - 2.5761448E+01 0.5493014 - 1.1106655E+01 0.5293931 -Ge S - 1.7272059E+01 -0.2285460 - 2.9438289E+00 0.6837793 -Ge S - 1.2839165E+00 1.0000000 -Ge S - 2.5873337E-01 1.0000000 -Ge S - 9.3524913E-02 1.0000000 -Ge P - 2.6339346E+03 0.0022144 - 6.2400162E+02 0.0181409 - 2.0058528E+02 0.0866322 - 7.5097082E+01 0.2564902 - 3.0214388E+01 0.4265861 - 1.2440088E+01 0.2620053 -Ge P - 4.5981316E+01 -0.0203218 - 6.9945654E+00 0.3201374 - 2.9686001E+00 0.5905101 -Ge P - 1.2320988E+00 1.0000000 -Ge P - 2.8981615E-01 1.0000000 -Ge P - 8.5564606E-02 1.0000000 -Ge D - 1.1944888E+02 0.0105865 - 3.5062915E+01 0.0696013 - 1.2636925E+01 0.2280704 - 4.8888673E+00 0.4030107 - 1.8453195E+00 0.4130485 -Ge D - 6.3571159E-01 1.0000000 -Ge D - 3.5492132E-01 1.0000000 -Ge D - 1.3155709E-01 1.0000000 -Ge F - 3.6210645E-01 1.0000000 -Ge S - 3.1174971E-02 1.0000000 -Ge P - 2.8521535E-02 1.0000000 -END - -basis "As_ma-tzvp" SPHERICAL -As S - 4.9803242E+05 0.0002274 - 7.4656869E+04 0.0017633 - 1.6990960E+04 0.0091728 - 4.8096200E+03 0.0373378 - 1.5662887E+03 0.1219954 - 5.6321360E+02 0.2913748 - 2.1911180E+02 0.4232635 - 8.6866061E+01 0.2292146 -As S - 5.3819512E+02 -0.0252542 - 1.6714850E+02 -0.1191546 - 2.7605517E+01 0.5462850 - 1.1947859E+01 0.5300152 -As S - 1.8538023E+01 -0.2347919 - 3.2018986E+00 0.6916705 -As S - 1.4356522E+00 1.0000000 -As S - 3.1837805E-01 1.0000000 -As S - 1.1622632E-01 1.0000000 -As P - 2.6789422E+03 0.0023319 - 6.3461766E+02 0.0190421 - 2.0393968E+02 0.0902297 - 7.6323890E+01 0.2616904 - 3.0664125E+01 0.4185717 - 1.2505057E+01 0.2344783 -As P - 4.9256230E+01 -0.0212355 - 7.7274891E+00 0.3047021 - 3.5410493E+00 0.5288837 - 1.6985586E+00 0.3727225 -As P - 7.6848071E-01 1.0000000 -As P - 3.0050823E-01 1.0000000 -As P - 9.8190639E-02 1.0000000 -As D - 1.3533289E+02 0.0099291 - 3.9860213E+01 0.0665688 - 1.4446428E+01 0.2227577 - 5.6432900E+00 0.4030922 - 2.1668189E+00 0.4167167 -As D - 7.6514971E-01 1.0000000 -As D - 4.2434653E-01 1.0000000 -As D - 1.6331527E-01 1.0000000 -As F - 4.3271941E-01 1.0000000 -As S - 3.8742107E-02 1.0000000 -As P - 3.2730213E-02 1.0000000 -END - -basis "Se_ma-tzvp" SPHERICAL -Se S - 5.3107167E+05 0.0002411 - 7.9603044E+04 0.0018696 - 1.8115844E+04 0.0097272 - 5.1278923E+03 0.0396048 - 1.6699131E+03 0.1294886 - 6.0057535E+02 0.3095944 - 2.3370021E+02 0.4511577 - 9.2672444E+01 0.2457919 -Se S - 5.7157514E+02 -0.0268957 - 1.7763686E+02 -0.1267099 - 2.9517767E+01 0.5769900 - 1.2824400E+01 0.5636908 -Se S - 1.9848236E+01 -0.2513242 - 3.4744018E+00 0.7290542 -Se S - 1.5988911E+00 1.0000000 -Se S - 3.8333469E-01 1.0000000 -Se S - 1.4049742E-01 1.0000000 -Se P - 2.8153501E+03 0.0025569 - 6.6692558E+02 0.0208740 - 2.1434213E+02 0.0987721 - 8.0246688E+01 0.2847182 - 3.2251081E+01 0.4500358 - 1.3106433E+01 0.2441609 -Se P - 5.3366109E+01 -0.0215585 - 8.1827777E+00 0.3266231 - 3.6239946E+00 0.5774050 - 1.6341591E+00 0.3430132 -Se P - 5.8418320E-01 1.0000000 -Se P - 2.3966269E-01 1.0000000 -Se P - 8.8785135E-02 1.0000000 -Se D - 1.5182910E+02 0.0093970 - 4.4839993E+01 0.0640865 - 1.6329000E+01 0.2183424 - 6.4305058E+00 0.4031479 - 2.5048025E+00 0.4196649 -Se D - 9.0271148E-01 1.0000000 -Se D - 4.7683613E-01 1.0000000 -Se D - 1.8535160E-01 1.0000000 -Se F - 4.8866905E-01 1.0000000 -Se S - 4.6832475E-02 1.0000000 -Se P - 2.9595045E-02 1.0000000 -END - -basis "Br_ma-tzvp" SPHERICAL -Br S - 5.6507325E+05 0.0002366 - 8.4701723E+04 0.0018348 - 1.9276272E+04 0.0095466 - 5.4564285E+03 0.0388771 - 1.7769504E+03 0.1271831 - 6.3919398E+02 0.3043766 - 2.4878824E+02 0.4449094 - 9.8678305E+01 0.2438164 -Br S - 6.0607825E+02 -0.0265272 - 1.8845598E+02 -0.1248458 - 3.1497145E+01 0.5646868 - 1.3736008E+01 0.5555527 -Br S - 2.1203213E+01 -0.2494092 - 3.7616420E+00 0.7121312 -Br S - 1.7735934E+00 1.0000000 -Br S - 4.5197414E-01 1.0000000 -Br S - 1.6613377E-01 1.0000000 -Br P - 3.0196956E+03 0.0024971 - 7.1535481E+02 0.0204193 - 2.2998329E+02 0.0968971 - 8.6167845E+01 0.2805390 - 3.4667871E+01 0.4460639 - 1.4113870E+01 0.2441007 -Br P - 5.7085653E+01 -0.0218560 - 8.8193846E+00 0.3270708 - 3.9340303E+00 0.5785523 - 1.7998830E+00 0.3357099 -Br P - 6.6899411E-01 1.0000000 -Br P - 2.7136238E-01 1.0000000 -Br P - 1.0083790E-01 1.0000000 -Br D - 1.6885370E+02 0.0089664 - 4.9977950E+01 0.0620621 - 1.8274913E+01 0.2147473 - 7.2455695E+00 0.4033534 - 2.8562315E+00 0.4220881 -Br D - 1.0459621E+00 1.0000000 -Br D - 5.6865655E-01 1.0000000 -Br D - 2.2031490E-01 1.0000000 -Br F - 5.7083312E-01 1.0000000 -Br S - 5.5377924E-02 1.0000000 -Br P - 3.3612634E-02 1.0000000 -END - -basis "Kr_ma-tzvp" SPHERICAL -Kr S - 6.0025098E+05 0.0002374 - 8.9976651E+04 0.0018410 - 2.0476814E+04 0.0095796 - 5.7961554E+03 0.0390207 - 1.8875913E+03 0.1277265 - 6.7911459E+02 0.3059652 - 2.6438245E+02 0.4485747 - 1.0488369E+02 0.2472296 -Kr S - 6.4147371E+02 -0.0267453 - 1.9957525E+02 -0.1257112 - 3.3545463E+01 0.5648374 - 1.4683955E+01 0.5597277 -Kr S - 2.2603102E+01 -0.2529877 - 4.0650683E+00 0.7099216 -Kr S - 1.9611027E+00 1.0000000 -Kr S - 5.2465148E-01 1.0000000 -Kr S - 1.9332400E-01 1.0000000 -Kr P - 3.2329590E+03 0.0024886 - 7.6596443E+02 0.0203790 - 2.4633941E+02 0.0969772 - 9.2365283E+01 0.2819996 - 3.7199510E+01 0.4511625 - 1.5172167E+01 0.2491713 -Kr P - 6.0931322E+01 -0.0221736 - 9.4792601E+00 0.3283846 - 4.2564686E+00 0.5812500 - 1.9729314E+00 0.3286354 -Kr P - 7.6337109E-01 1.0000000 -Kr P - 3.0943626E-01 1.0000000 -Kr P - 1.1569704E-01 1.0000000 -Kr D - 1.8641761E+02 0.0086120 - 5.5274124E+01 0.0603944 - 2.0283219E+01 0.2118133 - 8.0884537E+00 0.4036629 - 3.2214034E+00 0.4240286 -Kr D - 1.1952170E+00 1.0000000 -Kr D - 6.4800000E-01 1.0000000 -Kr D - 2.5100000E-01 1.0000000 -Kr F - 6.2800000E-01 1.0000000 -Kr S - 6.4441332E-02 1.0000000 -Kr P - 3.8565682E-02 1.0000000 -END - -basis "Rb_ma-tzvp" SPHERICAL -Rb S - 7.4744618E+00 0.2699787 - 6.7296181E+00 -0.4262925 -Rb S - 2.7816640E+00 1.0000000 -Rb S - 5.3452175E-01 1.0000000 -Rb S - 2.2368793E-01 1.0000000 -Rb S - 3.2410407E-02 1.0000000 -Rb S - 1.4171047E-02 1.0000000 -Rb P - 5.6720643E+00 0.0481142 - 3.3320184E+00 -0.1848513 - 8.0150055E-01 0.4281186 - 3.6302220E-01 0.5867317 -Rb P - 1.5733924E-01 1.0000000 -Rb P - 4.0000000E-02 1.0000000 -Rb P - 1.6000000E-02 1.0000000 -Rb D - 2.5907867E-01 1.0000000 -Rb D - 4.2507438E-02 1.0000000 -Rb D - 1.1909277E-02 1.0000000 -Rb S - 4.7236825E-03 1.0000000 -Rb P - 5.3333333E-03 1.0000000 -END - -basis "Sr_ma-tzvp" SPHERICAL -Sr S - 1.0000000E+01 -0.1853055 - 8.5000000E+00 0.3397036 -Sr S - 3.0057049E+00 1.0000000 -Sr S - 6.1161288E-01 1.0000000 -Sr S - 2.7393841E-01 1.0000000 -Sr S - 5.7435565E-02 1.0000000 -Sr S - 2.3338199E-02 1.0000000 -Sr P - 7.5883078E+00 0.0337317 - 3.6731307E+00 -0.2052319 - 9.0496618E-01 0.4920997 - 4.3310256E-01 0.6210530 -Sr P - 2.0222169E-01 1.0000000 -Sr P - 7.2000000E-02 1.0000000 -Sr P - 2.5000000E-02 1.0000000 -Sr D - 3.6180810E+00 -0.0075010 - 9.9665600E-01 0.1080980 - 3.9073500E-01 0.2785400 -Sr D - 1.2277000E-01 1.0000000 -Sr D - 3.6655000E-02 1.0000000 -Sr S - 7.7793996E-03 1.0000000 -Sr P - 8.3333333E-03 1.0000000 -END - -basis "Y_ma-tzvp" SPHERICAL -Y S - 1.0000000E+01 -0.1748769 - 8.5000000E+00 0.3415235 -Y S - 3.3653905E+00 1.0000000 -Y S - 6.8860679E-01 1.0000000 -Y S - 3.1191503E-01 1.0000000 -Y S - 7.0326043E-02 1.0000000 -Y S - 2.7733859E-02 1.0000000 -Y P - 8.0554094E+00 0.0364110 - 4.0163459E+00 -0.2087257 - 1.0232915E+00 0.4895693 - 4.9843562E-01 0.6061194 -Y P - 2.3307662E-01 1.0000000 -Y P - 8.0000000E-02 1.0000000 -Y P - 2.7000000E-02 1.0000000 -Y D - 3.9030833E+00 -0.0098210 - 1.1363234E+00 0.1918363 - 4.5617044E-01 0.4059779 -Y D - 1.7470951E-01 1.0000000 -Y D - 6.1978797E-02 1.0000000 -Y F - 2.6515000E-01 1.0000000 -Y S - 9.2446198E-03 1.0000000 -Y P - 9.0000000E-03 1.0000000 -END - -basis "Zr_ma-tzvp" SPHERICAL -Zr S - 1.1000000E+01 -0.1907560 - 9.5000000E+00 0.3389559 -Zr S - 3.6383668E+00 1.0000000 -Zr S - 7.6822027E-01 1.0000000 -Zr S - 3.4036824E-01 1.0000000 -Zr S - 7.5261298E-02 1.0000000 -Zr S - 3.0131405E-02 1.0000000 -Zr P - 8.6066306E+00 0.0404043 - 4.4400980E+00 -0.2118775 - 1.1281027E+00 0.4916427 - 5.4346076E-01 0.5730337 -Zr P - 2.5022406E-01 1.0000000 -Zr P - 8.5000000E-02 1.0000000 -Zr P - 2.9000000E-02 1.0000000 -Zr D - 4.5567958E+00 -0.0096191 - 1.2904940E+00 0.2056999 - 5.1646987E-01 0.4183138 -Zr D - 1.9349798E-01 1.0000000 -Zr D - 6.7309810E-02 1.0000000 -Zr F - 3.9261000E-01 1.0000000 -Zr S - 1.0043802E-02 1.0000000 -Zr P - 9.6666667E-03 1.0000000 -END - -basis "Nb_ma-tzvp" SPHERICAL -Nb S - 1.2000000E+01 -0.2021951 - 1.0500000E+01 0.3364011 -Nb S - 3.9276063E+00 1.0000000 -Nb S - 8.5976543E-01 1.0000000 -Nb S - 3.9074088E-01 1.0000000 -Nb S - 8.6387260E-02 1.0000000 -Nb S - 3.2906200E-02 1.0000000 -Nb P - 9.2056286E+00 0.0433477 - 4.8679632E+00 -0.2130248 - 1.2442156E+00 0.4810213 - 6.0390590E-01 0.5391786 -Nb P - 2.7967676E-01 1.0000000 -Nb P - 9.0000000E-02 1.0000000 -Nb P - 3.0000000E-02 1.0000000 -Nb D - 4.6170976E+00 -0.0135745 - 1.5663438E+00 0.2037431 - 6.6952426E-01 0.4299745 -Nb D - 2.7140947E-01 1.0000000 -Nb D - 1.0054427E-01 1.0000000 -Nb F - 5.2270000E-01 1.0000000 -Nb S - 1.0968733E-02 1.0000000 -Nb P - 1.0000000E-02 1.0000000 -END - -basis "Mo_ma-tzvp" SPHERICAL -Mo S - 1.4000000E+01 -0.2249004 - 1.2500000E+01 0.3315125 -Mo S - 4.0921502E+00 1.0000000 -Mo S - 9.7053603E-01 1.0000000 -Mo S - 4.4217620E-01 1.0000000 -Mo S - 9.2915024E-02 1.0000000 -Mo S - 3.5016314E-02 1.0000000 -Mo P - 8.8931118E+00 0.0699944 - 5.4689112E+00 -0.2354714 - 1.3548473E+00 0.4631546 - 6.5494867E-01 0.4882018 -Mo P - 3.0428197E-01 1.0000000 -Mo P - 1.0000000E-01 1.0000000 -Mo P - 3.3000000E-02 1.0000000 -Mo D - 5.0044445E+00 -0.0215874 - 1.7736823E+00 0.2095868 - 7.6950592E-01 0.4373088 -Mo D - 3.1530879E-01 1.0000000 -Mo D - 1.1754374E-01 1.0000000 -Mo F - 6.5545000E-01 1.0000000 -Mo S - 1.1672105E-02 1.0000000 -Mo P - 1.1000000E-02 1.0000000 -END - -basis "Tc_ma-tzvp" SPHERICAL -Tc S - 1.5000000E+01 -0.1994541 - 1.2910582E+01 0.3368992 -Tc S - 4.4493321E+00 1.0000000 -Tc S - 1.0548409E+00 1.0000000 -Tc S - 4.7909677E-01 1.0000000 -Tc S - 9.9124163E-02 1.0000000 -Tc S - 3.6882800E-02 1.0000000 -Tc P - 1.0027138E+01 0.0614816 - 5.8463420E+00 -0.2360073 - 1.4968345E+00 0.4774648 - 7.2934632E-01 0.5073154 -Tc P - 3.3913559E-01 1.0000000 -Tc P - 1.1000000E-01 1.0000000 -Tc P - 3.5000000E-02 1.0000000 -Tc D - 5.0906269E+00 -0.0321764 - 2.0156179E+00 0.2128080 - 8.8113887E-01 0.4440331 -Tc D - 3.6427095E-01 1.0000000 -Tc D - 1.3678402E-01 1.0000000 -Tc F - 7.9085000E-01 1.0000000 -Tc S - 1.2294267E-02 1.0000000 -Tc P - 1.1666667E-02 1.0000000 -END - -basis "Ru_ma-tzvp" SPHERICAL -Ru S - 1.6000000E+01 -0.2063400 - 1.3910582E+01 0.3355044 -Ru S - 4.7967971E+00 1.0000000 -Ru S - 1.1555426E+00 1.0000000 -Ru S - 5.2455741E-01 1.0000000 -Ru S - 1.0734573E-01 1.0000000 -Ru S - 3.9432760E-02 1.0000000 -Ru P - 1.1187209E+01 0.0532251 - 6.2477689E+00 -0.2273166 - 1.6279473E+00 0.4786949 - 7.9326494E-01 0.5021331 -Ru P - 3.6707277E-01 1.0000000 -Ru P - 1.1500000E-01 1.0000000 -Ru P - 3.7000000E-02 1.0000000 -Ru D - 5.7341847E+00 -0.0352661 - 2.2483686E+00 0.2180250 - 9.8376978E-01 0.4470957 -Ru D - 4.0379446E-01 1.0000000 -Ru D - 1.4978618E-01 1.0000000 -Ru F - 9.4314000E-01 1.0000000 -Ru S - 1.3144253E-02 1.0000000 -Ru P - 1.2333333E-02 1.0000000 -END - -basis "Rh_ma-tzvp" SPHERICAL -Rh S - 1.7000000E+01 -0.1669080 - 1.3910582E+01 0.3423500 -Rh S - 5.2481265E+00 1.0000000 -Rh S - 1.2262576E+00 1.0000000 -Rh S - 5.3930216E-01 1.0000000 -Rh S - 1.0130730E-01 1.0000000 -Rh S - 3.7124139E-02 1.0000000 -Rh P - 1.1767104E+01 0.0594949 - 6.7485133E+00 -0.2373585 - 1.7502680E+00 0.4901933 - 8.4321166E-01 0.5062393 -Rh P - 3.8295545E-01 1.0000000 -Rh P - 1.1500000E-01 1.0000000 -Rh P - 3.7000000E-02 1.0000000 -Rh D - 1.9857830E+01 0.0066961 - 1.0061378E+01 -0.0219817 - 2.2619546E+00 0.3791871 - 9.7098845E-01 0.6728998 -Rh D - 3.8391195E-01 1.0000000 -Rh D - 1.3537027E-01 1.0000000 -Rh F - 1.0949900E+00 1.0000000 -Rh S - 1.2374713E-02 1.0000000 -Rh P - 1.2333333E-02 1.0000000 -END - -basis "Pd_ma-tzvp" SPHERICAL -Pd S - 1.8000000E+01 -0.1660539 - 1.4662134E+01 0.3489996 -Pd S - 5.6388709E+00 1.0000000 -Pd S - 1.3198953E+00 1.0000000 -Pd S - 5.7817909E-01 1.0000000 -Pd S - 1.0352166E-01 1.0000000 -Pd S - 3.7548443E-02 1.0000000 -Pd P - 1.2552899E+01 0.0617290 - 7.2444496E+00 -0.2417863 - 1.8905941E+00 0.4945320 - 9.0737169E-01 0.5045436 -Pd P - 4.0877211E-01 1.0000000 -Pd P - 1.1500000E-01 1.0000000 -Pd P - 3.7000000E-02 1.0000000 -Pd D - 2.2357458E+01 0.0039559 - 1.0682526E+01 -0.0140390 - 2.4858233E+00 0.2421948 - 1.0735334E+00 0.4258028 -Pd D - 4.2613843E-01 1.0000000 -Pd D - 1.5046355E-01 1.0000000 -Pd F - 1.2462900E+00 1.0000000 -Pd S - 1.2516148E-02 1.0000000 -Pd P - 1.2333333E-02 1.0000000 -END - -basis "Ag_ma-tzvp" SPHERICAL -Ag S - 1.9000000E+01 -0.1660010 - 1.5428200E+01 0.3566510 -Ag S - 6.0553507E+00 1.0000000 -Ag S - 1.4162369E+00 1.0000000 -Ag S - 6.1758636E-01 1.0000000 -Ag S - 1.0474197E-01 1.0000000 -Ag S - 3.7685106E-02 1.0000000 -Ag P - 1.3188180E+01 0.0669287 - 7.7952789E+00 -0.2473524 - 2.0351572E+00 0.4915428 - 9.8093915E-01 0.4974161 -Ag P - 4.4451180E-01 1.0000000 -Ag P - 1.3000000E-01 1.0000000 -Ag P - 4.1200000E-02 1.0000000 -Ag D - 2.5784397E+01 0.0035645 - 1.1396637E+01 -0.0129843 - 2.7345581E+00 0.2410883 - 1.1873584E+00 0.4241233 -Ag D - 4.7316911E-01 1.0000000 -Ag D - 1.6746018E-01 1.0000000 -Ag F - 1.3971100E+00 1.0000000 -Ag S - 1.2561702E-02 1.0000000 -Ag P - 1.3733333E-02 1.0000000 -END - -basis "Cd_ma-tzvp" SPHERICAL -Cd S - 2.0000000E+01 -0.1740120 - 1.6309052E+01 0.3713728 -Cd S - 6.4512710E+00 1.0000000 -Cd S - 1.5350047E+00 1.0000000 -Cd S - 6.8983632E-01 1.0000000 -Cd S - 1.3475721E-01 1.0000000 -Cd S - 4.7416875E-02 1.0000000 -Cd P - 1.4000681E+01 0.0693331 - 8.3094020E+00 -0.2542010 - 2.2020058E+00 0.4920098 - 1.0779246E+00 0.4970212 -Cd P - 5.0111880E-01 1.0000000 -Cd P - 1.6000000E-01 1.0000000 -Cd P - 5.1600000E-02 1.0000000 -Cd D - 3.0380790E+01 0.0032545 - 1.1474552E+01 -0.0142121 - 3.0507395E+00 0.2496176 - 1.3622029E+00 0.4490564 -Cd D - 5.6399410E-01 1.0000000 -Cd D - 2.0916687E-01 1.0000000 -Cd F - 1.5981300E+00 1.0000000 -Cd S - 1.5805625E-02 1.0000000 -Cd P - 1.7200000E-02 1.0000000 -END - -basis "In_ma-tzvp" SPHERICAL -In S - 8.4779277E+02 0.0001243 - 7.2041055E+01 0.0023600 - 4.1061317E+01 -0.0085588 - 1.2407610E+01 0.6295203 -In S - 1.1640317E+01 1.5543429 - 6.3695643E+00 0.6749249 -In S - 1.7063236E+00 1.0000000 -In S - 7.8666968E-01 1.0000000 -In S - 1.6965197E-01 1.0000000 -In S - 6.2074859E-02 1.0000000 -In P - 2.6828137E+02 0.0001154 - 1.4781554E+01 0.0777798 - 8.8041476E+00 -0.2833239 -In P - 2.3717277E+00 0.4789611 - 1.1927065E+00 0.4829382 - 5.8352812E-01 0.1684388 -In P - 2.3280968E-01 1.0000000 -In P - 8.8674065E-02 1.0000000 -In P - 3.3598828E-02 1.0000000 -In D - 9.4282575E+01 0.0004365 - 1.9716431E+01 0.6391875 - 1.9600107E+01 -0.6466312 - 3.5643187E+00 0.2118758 - 1.7017801E+00 0.4212932 - 7.6456616E-01 0.3841813 -In D - 3.1826766E-01 1.0000000 -In D - 1.0000000E-01 1.0000000 -In F - 2.6415991E-01 1.0000000 -In F - 9.0000000E-01 1.0000000 -In S - 2.0691620E-02 1.0000000 -In P - 1.1199609E-02 1.0000000 -END - -basis "Sn_ma-tzvp" SPHERICAL -Sn S - 1.5770716E+03 0.0001704 - 2.3526601E+02 0.0008147 - 3.8206331E+01 -0.0039058 - 1.3097032E+01 0.5324592 -Sn S - 1.1681493E+01 1.5435287 - 5.9647604E+00 0.7642151 -Sn S - 1.8891071E+00 1.0000000 -Sn S - 8.8514081E-01 1.0000000 -Sn S - 2.0500105E-01 1.0000000 -Sn S - 7.6748551E-02 1.0000000 -Sn P - 2.2155767E+02 0.0003113 - 2.1084021E+01 0.0311081 - 8.7600139E+00 -0.2757156 -Sn P - 2.5912910E+00 0.4591233 - 1.3426801E+00 0.4968287 - 6.7732736E-01 0.1896238 -Sn P - 2.9418757E-01 1.0000000 -Sn P - 1.1863762E-01 1.0000000 -Sn P - 4.6215751E-02 1.0000000 -Sn D - 1.0833210E+02 0.0004656 - 2.3703937E+01 0.0540632 - 2.2339844E+01 -0.0589288 - 4.0874834E+00 0.1958850 - 1.9737354E+00 0.4230180 - 9.0158258E-01 0.3925272 -Sn D - 3.8237154E-01 1.0000000 -Sn D - 1.2000000E-01 1.0000000 -Sn F - 2.9392849E-01 1.0000000 -Sn F - 1.0000000E+00 1.0000000 -Sn S - 2.5582850E-02 1.0000000 -Sn P - 1.5405250E-02 1.0000000 -END - -basis "Sb_ma-tzvp" SPHERICAL -Sb S - 1.6124200E+03 0.0002854 - 2.3884452E+02 0.0013394 - 2.3998119E+01 -0.0493882 - 1.5193124E+01 0.4339223 -Sb S - 1.1736410E+01 0.9212552 - 6.5259775E+00 0.7923528 -Sb S - 2.0247452E+00 1.0000000 -Sb S - 9.7113419E-01 1.0000000 -Sb S - 2.4254334E-01 1.0000000 -Sb S - 9.2206608E-02 1.0000000 -Sb P - 2.1568393E+02 0.0002605 - 1.6374479E+01 0.0737280 - 9.7216283E+00 -0.2723003 -Sb P - 2.7982643E+00 0.4647269 - 1.4711045E+00 0.5036424 - 7.5165385E-01 0.1870667 -Sb P - 3.3168700E-01 1.0000000 -Sb P - 1.3931606E-01 1.0000000 -Sb P - 5.6399308E-02 1.0000000 -Sb D - 1.1590312E+02 0.0005314 - 3.0474234E+01 0.0059411 - 1.8228418E+01 -0.0105637 - 4.3291457E+00 0.2034818 - 2.1294818E+00 0.4274838 - 9.9682637E-01 0.3853956 -Sb D - 4.3347240E-01 1.0000000 -Sb D - 1.4000000E-01 1.0000000 -Sb F - 3.2369706E-01 1.0000000 -Sb F - 1.1000000E+00 1.0000000 -Sb S - 3.0735536E-02 1.0000000 -Sb P - 1.8799769E-02 1.0000000 -END - -basis "Te_ma-tzvp" SPHERICAL -Te S - 6.2132002E+03 0.0001739 - 9.2089640E+02 0.0011934 - 1.9928043E+02 0.0036257 - 2.4774233E+01 -0.0597910 - 1.4838199E+01 0.9594320 -Te S - 1.2278762E+01 0.7594243 - 6.3807846E+00 0.3533169 -Te S - 2.2228405E+00 1.0000000 -Te S - 1.0776043E+00 1.0000000 -Te S - 2.8136649E-01 1.0000000 -Te S - 1.0781573E-01 1.0000000 -Te P - 2.0429401E+02 0.0004061 - 1.8208759E+01 0.0602555 - 9.9211024E+00 -0.2749167 -Te P - 3.1441529E+00 0.4315485 - 1.7220884E+00 0.5540308 - 8.9098946E-01 0.2408731 -Te P - 3.9804720E-01 1.0000000 -Te P - 1.6538785E-01 1.0000000 -Te P - 6.5082696E-02 1.0000000 -Te D - 1.2151055E+02 0.0006349 - 3.2968794E+01 0.0061812 - 1.9249862E+01 -0.0088930 - 4.7198407E+00 0.2015988 - 2.3428061E+00 0.4297605 - 1.1135379E+00 0.3824713 -Te D - 4.9200062E-01 1.0000000 -Te D - 1.6000000E-01 1.0000000 -Te F - 3.8255757E-01 1.0000000 -Te F - 1.8500000E+00 1.0000000 -Te S - 3.5938578E-02 1.0000000 -Te P - 2.1694232E-02 1.0000000 -END - -basis "I_ma-tzvp" SPHERICAL -I S - 5.8995792E+03 0.0002419 - 8.9854239E+02 0.0015474 - 2.0037238E+02 0.0042837 - 3.1418054E+01 -0.0394179 - 1.5645988E+01 0.9608669 -I S - 1.1815742E+01 0.7596152 - 6.4614458E+00 0.4249550 -I S - 2.3838068E+00 1.0000000 -I S - 1.1712090E+00 1.0000000 -I S - 3.2115876E-01 1.0000000 -I S - 1.2387919E-01 1.0000000 -I P - 1.9730031E+02 0.0007395 - 2.0061411E+01 0.0661685 - 9.7631460E+00 -0.2855466 -I P - 1.2984317E+01 -0.0490962 - 3.6199503E+00 0.3891443 - 2.0232273E+00 0.6561082 - 1.0367491E+00 0.3180355 -I P - 4.5937816E-01 1.0000000 -I P - 1.9116533E-01 1.0000000 -I P - 7.4878813E-02 1.0000000 -I D - 1.1912672E+02 0.0008260 - 3.3404240E+01 0.0068378 - 1.7805918E+01 -0.0103082 - 4.8990510E+00 0.2267046 - 2.4516753E+00 0.4418011 - 1.1820693E+00 0.3677547 -I D - 5.2923110E-01 1.0000000 -I D - 1.7000000E-01 1.0000000 -I F - 4.4141808E-01 1.0000000 -I F - 2.1800000E+00 1.0000000 -I S - 4.1293065E-02 1.0000000 -I P - 2.4959604E-02 1.0000000 -END - -basis "Xe_ma-tzvp" SPHERICAL -Xe S - 6.4202482E+03 0.0002509 - 9.8354531E+02 0.0016252 - 2.1943881E+02 0.0046037 - 2.3012588E+01 -0.1469871 - 1.8048324E+01 0.5752487 -Xe S - 1.1752550E+01 0.6603842 - 6.2390917E+00 0.3847052 -Xe S - 2.6257211E+00 1.0000000 -Xe S - 1.2905043E+00 1.0000000 -Xe S - 3.6204185E-01 1.0000000 -Xe S - 1.4069888E-01 1.0000000 -Xe P - 1.9381433E+02 0.0009539 - 2.1725228E+01 0.0573934 - 9.8891606E+00 -0.2797427 -Xe P - 1.3960684E+01 -0.0509502 - 4.0928947E+00 0.3666921 - 2.2546815E+00 0.7261946 - 1.1546596E+00 0.3555587 -Xe P - 5.2321923E-01 1.0000000 -Xe P - 2.1945570E-01 1.0000000 -Xe P - 8.6158997E-02 1.0000000 -Xe D - 1.3560300E+02 0.0008187 - 3.8727063E+01 0.0060898 - 1.5377328E+01 -0.0092783 - 5.2602538E+00 0.2289079 - 2.6590627E+00 0.4443441 - 1.2938205E+00 0.3602948 -Xe D - 5.8050830E-01 1.0000000 -Xe D - 1.8000000E-01 1.0000000 -Xe F - 4.9652793E-01 1.0000000 -Xe F - 2.5000000E+00 1.0000000 -Xe S - 4.6899627E-02 1.0000000 -Xe P - 2.8719666E-02 1.0000000 -END - -basis "Cs_ma-tzvp" SPHERICAL -Cs S - 5.8778113E+00 0.1285999 - 4.3631538E+00 -0.3463257 - 1.8048475E+00 0.6993064 -Cs S - 3.7485237E-01 1.0000000 -Cs S - 1.6384859E-01 1.0000000 -Cs S - 2.7230462E-02 1.0000000 -Cs S - 1.1991533E-02 1.0000000 -Cs P - 4.2751856E+00 0.0457231 - 1.9656663E+00 -0.2501996 - 4.7689195E-01 0.5566085 - 2.1529750E-01 0.5821855 -Cs P - 9.1450850E-02 1.0000000 -Cs P - 1.7592078E-02 1.0000000 -Cs D - 2.7941472E-01 1.0000000 -Cs D - 6.2419810E-02 1.0000000 -Cs D - 1.5987870E-02 1.0000000 -Cs S - 3.9971777E-03 1.0000000 -Cs P - 5.8640262E-03 1.0000000 -END - -basis "Ba_ma-tzvp" SPHERICAL -Ba S - 6.0000000E+00 -0.5658717 - 4.9822082E+00 0.9751477 -Ba S - 2.1451944E+00 1.0000000 -Ba S - 4.1486174E-01 1.0000000 -Ba S - 1.9214757E-01 1.0000000 -Ba S - 4.8465890E-02 1.0000000 -Ba S - 2.0138299E-02 1.0000000 -Ba P - 5.5000000E+00 -0.4458631 - 4.9017938E+00 0.6775548 - 2.6142685E+00 -0.4601055 - 4.7903395E-01 0.6874961 -Ba P - 1.9415139E-01 1.0000000 -Ba P - 3.4917622E-02 1.0000000 -Ba P - 1.6320066E-02 1.0000000 -Ba D - 9.6631500E-01 -0.9089380 - 8.9382800E-01 0.9472400 - 2.7319500E-01 0.3220570 -Ba D - 1.0389100E-01 1.0000000 -Ba D - 3.5578000E-02 1.0000000 -Ba F - 6.5760000E-01 1.0000000 -Ba S - 6.7127663E-03 1.0000000 -Ba P - 5.4400219E-03 1.0000000 -END - -basis "La_ma-tzvp" SPHERICAL -La S - 5.0873990E+00 -0.4417495 - 4.2709780E+00 0.8581247 -La S - 2.1823656E+00 1.0000000 -La S - 4.8966534E-01 1.0000000 -La S - 2.3301675E-01 1.0000000 -La S - 5.5719523E-02 1.0000000 -La S - 2.2854709E-02 1.0000000 -La P - 6.0000000E+00 -0.0113980 - 3.6808192E+00 0.1467504 - 2.3265462E+00 -0.3558182 - 6.4342630E-01 0.4583496 -La P - 3.3584282E-01 1.0000000 -La P - 1.6519052E-01 1.0000000 -La P - 3.5400000E-02 1.0000000 -La D - 1.2675288E+00 -0.1756927 - 8.9395340E-01 0.2513992 - 3.3095767E-01 0.4460327 -La D - 1.3461378E-01 1.0000000 -La D - 5.1441630E-02 1.0000000 -La F - 2.5683000E-01 1.0000000 -La S - 7.6182363E-03 1.0000000 -La P - 1.1800000E-02 1.0000000 -END - -basis "Ce_ma-tzvp" SPHERICAL -Ce S - 6.6920681E+04 0.0000050 - 7.1424190E+03 0.0000620 - 1.1492279E+03 0.0004080 - 6.2604740E+02 0.0000800 - 1.3728130E+02 0.0035590 -Ce S - 3.6643400E+01 1.0000000 -Ce S - 2.5974200E+01 1.0000000 -Ce S - 1.1885900E+01 1.0000000 -Ce S - 3.0284000E+00 1.0000000 -Ce S - 1.5664000E+00 1.0000000 -Ce S - 5.9370000E-01 1.0000000 -Ce S - 2.6300000E-01 1.0000000 -Ce S - 4.9000000E-02 1.0000000 -Ce S - 2.0700000E-02 1.0000000 -Ce P - 1.5406142E+03 -0.0000270 - 3.2703621E+02 -0.0002847 - 1.0960350E+02 -0.0003234 - 2.1538844E+01 -0.0706803 - 1.3193873E+01 0.2480404 - 3.0269443E+00 -0.2585943 -Ce P - 6.4369464E+00 -0.1080950 - 3.8798398E+00 -0.2380332 - 1.9048218E+00 -0.1973603 -Ce P - 1.3440027E+00 1.0000000 -Ce P - 7.5170989E-01 1.0000000 -Ce P - 3.3582029E-01 1.0000000 -Ce P - 1.3679456E-01 1.0000000 -Ce P - 3.4898393E-02 1.0000000 -Ce D - 3.6771570E+02 0.0001200 - 1.0987980E+02 0.0009910 - 3.6021100E+01 0.0077780 - 1.4763700E+01 -0.0629580 - 7.3281000E+00 0.1803420 - 3.9441000E+00 0.4325290 -Ce D - 2.0202000E+00 1.0000000 -Ce D - 9.6490000E-01 1.0000000 -Ce D - 3.2730000E-01 1.0000000 -Ce D - 1.0320000E-01 1.0000000 -Ce F - 1.2348210E+02 0.0015660 - 4.3988100E+01 0.0181010 - 1.9451800E+01 0.0761570 - 8.6013000E+00 0.1926830 - 3.8049000E+00 0.3243320 -Ce F - 1.6176000E+00 1.0000000 -Ce F - 6.3640000E-01 1.0000000 -Ce F - 2.1640000E-01 1.0000000 -Ce G - 3.7110000E-01 1.0000000 -Ce S - 6.9000000E-03 1.0000000 -Ce P - 1.1632798E-02 1.0000000 -END - -basis "Pr_ma-tzvp" SPHERICAL -Pr S - 6.6920681E+04 0.0000080 - 1.0906625E+04 0.0000500 - 2.6354147E+03 0.0002430 - 7.1390510E+02 0.0008760 - 1.4001390E+02 0.0041760 -Pr S - 3.8128000E+01 1.0000000 -Pr S - 2.6985500E+01 1.0000000 -Pr S - 1.2495900E+01 1.0000000 -Pr S - 3.1878000E+00 1.0000000 -Pr S - 1.6451000E+00 1.0000000 -Pr S - 6.1850000E-01 1.0000000 -Pr S - 2.7310000E-01 1.0000000 -Pr S - 5.0600000E-02 1.0000000 -Pr S - 2.1200000E-02 1.0000000 -Pr P - 1.5424278E+03 -0.0000391 - 3.3496908E+02 -0.0003906 - 1.0962343E+02 -0.0008941 - 2.2183079E+01 -0.0706047 - 1.3658163E+01 0.2474759 - 3.0331954E+00 -0.2577626 -Pr P - 6.6047434E+00 -0.1083409 - 3.9695550E+00 -0.2402747 - 1.8876075E+00 -0.1971807 -Pr P - 1.1574042E+00 1.0000000 -Pr P - 7.0703662E-01 1.0000000 -Pr P - 3.2376483E-01 1.0000000 -Pr P - 1.3270288E-01 1.0000000 -Pr P - 3.5682474E-02 1.0000000 -Pr D - 3.5596150E+02 0.0001930 - 1.0714140E+02 0.0015450 - 3.7556200E+01 0.0090040 - 1.5085900E+01 -0.0472960 - 7.3832000E+00 0.2023370 - 3.9795000E+00 0.4353740 -Pr D - 2.0469000E+00 1.0000000 -Pr D - 9.7940000E-01 1.0000000 -Pr D - 3.2960000E-01 1.0000000 -Pr D - 1.0260000E-01 1.0000000 -Pr F - 1.2450830E+02 0.0018850 - 4.4583700E+01 0.0209490 - 1.9873100E+01 0.0852080 - 8.9102000E+00 0.2053120 - 3.9977000E+00 0.3334030 -Pr F - 1.7285000E+00 1.0000000 -Pr F - 6.9360000E-01 1.0000000 -Pr F - 2.4180000E-01 1.0000000 -Pr G - 4.0950000E-01 1.0000000 -Pr S - 7.0666667E-03 1.0000000 -Pr P - 1.1894158E-02 1.0000000 -END - -basis "Nd_ma-tzvp" SPHERICAL -Nd S - 6.7945590E+04 0.0000150 - 9.4044083E+03 0.0001250 - 2.0843177E+03 0.0006100 - 5.8698950E+02 0.0017730 - 1.4294060E+02 0.0053920 -Nd S - 3.9672200E+01 1.0000000 -Nd S - 2.8087800E+01 1.0000000 -Nd S - 1.3056900E+01 1.0000000 -Nd S - 3.3514000E+00 1.0000000 -Nd S - 1.7247000E+00 1.0000000 -Nd S - 6.4270000E-01 1.0000000 -Nd S - 2.8280000E-01 1.0000000 -Nd S - 5.1900000E-02 1.0000000 -Nd S - 2.1700000E-02 1.0000000 -Nd P - 1.5419153E+03 -0.0000720 - 3.3540289E+02 -0.0005863 - 1.0674203E+02 -0.0017010 - 2.2896710E+01 -0.0725583 - 1.4200399E+01 0.2469570 - 3.0867394E+00 -0.2592151 -Nd P - 6.7103596E+00 -0.1088133 - 4.1550368E+00 -0.2407665 - 1.9929223E+00 -0.1904961 -Nd P - 1.1874979E+00 1.0000000 -Nd P - 6.5259340E-01 1.0000000 -Nd P - 2.9362298E-01 1.0000000 -Nd P - 1.1747692E-01 1.0000000 -Nd P - 3.2216083E-02 1.0000000 -Nd D - 3.5096120E+02 0.0002820 - 1.0596210E+02 0.0022220 - 3.8470400E+01 0.0110160 - 1.5482600E+01 -0.0318040 - 7.4260000E+00 0.2239940 - 3.9996000E+00 0.4368740 -Nd D - 2.0642000E+00 1.0000000 -Nd D - 9.8980000E-01 1.0000000 -Nd D - 3.3700000E-01 1.0000000 -Nd D - 1.0510000E-01 1.0000000 -Nd F - 1.2608450E+02 0.0021720 - 4.5167900E+01 0.0235850 - 2.0170000E+01 0.0941420 - 9.0999000E+00 0.2174560 - 4.1085000E+00 0.3396120 -Nd F - 1.7914000E+00 1.0000000 -Nd F - 7.2580000E-01 1.0000000 -Nd F - 2.5620000E-01 1.0000000 -Nd G - 4.3120000E-01 1.0000000 -Nd S - 7.2333333E-03 1.0000000 -Nd P - 1.0738694E-02 1.0000000 -END - -basis "Pm_ma-tzvp" SPHERICAL -Pm S - 6.9642715E+04 0.0000290 - 1.0512976E+04 0.0002170 - 2.3025578E+03 0.0011360 - 6.0417620E+02 0.0036880 - 1.5576230E+02 0.0077630 -Pm S - 4.3085200E+01 1.0000000 -Pm S - 2.7874400E+01 1.0000000 -Pm S - 1.3739500E+01 1.0000000 -Pm S - 3.4869000E+00 1.0000000 -Pm S - 1.7860000E+00 1.0000000 -Pm S - 6.6590000E-01 1.0000000 -Pm S - 2.9190000E-01 1.0000000 -Pm S - 5.3000000E-02 1.0000000 -Pm S - 2.2100000E-02 1.0000000 -Pm P - 1.5418764E+03 -0.0000978 - 3.3604009E+02 -0.0007806 - 1.0656623E+02 -0.0023069 - 2.3811448E+01 -0.0744148 - 1.4908551E+01 0.2449640 - 3.1749165E+00 -0.2634789 -Pm P - 6.8237905E+00 -0.1089026 - 4.2307931E+00 -0.2371858 - 1.8619630E+00 -0.1928173 -Pm P - 9.7760378E-01 1.0000000 -Pm P - 4.8131299E-01 1.0000000 -Pm P - 2.2682634E-01 1.0000000 -Pm P - 8.3616939E-02 1.0000000 -Pm P - 2.9345375E-02 1.0000000 -Pm D - 3.4180600E+02 0.0004350 - 1.0294180E+02 0.0034200 - 3.8223400E+01 0.0149910 - 1.6124600E+01 -0.0114130 - 7.4243000E+00 0.2427630 - 4.0177000E+00 0.4313090 -Pm D - 2.0884000E+00 1.0000000 -Pm D - 1.0041000E+00 1.0000000 -Pm D - 3.4370000E-01 1.0000000 -Pm D - 1.0720000E-01 1.0000000 -Pm F - 1.2665160E+02 0.0026100 - 4.5667200E+01 0.0273310 - 2.0494900E+01 0.1029340 - 9.3103000E+00 0.2272740 - 4.2351000E+00 0.3431310 -Pm F - 1.8604000E+00 1.0000000 -Pm F - 7.5850000E-01 1.0000000 -Pm F - 2.6920000E-01 1.0000000 -Pm G - 4.5190000E-01 1.0000000 -Pm S - 7.3666667E-03 1.0000000 -Pm P - 9.7817917E-03 1.0000000 -END - -basis "Sm_ma-tzvp" SPHERICAL -Sm S - 7.0078171E+04 0.0000970 - 1.0598384E+04 0.0007300 - 2.4138660E+03 0.0035230 - 6.7740310E+02 0.0108730 - 2.0850730E+02 0.0178240 -Sm S - 3.9366300E+01 1.0000000 -Sm S - 2.7987500E+01 1.0000000 -Sm S - 1.4342600E+01 1.0000000 -Sm S - 3.6128000E+00 1.0000000 -Sm S - 1.8452000E+00 1.0000000 -Sm S - 6.8750000E-01 1.0000000 -Sm S - 3.0010000E-01 1.0000000 -Sm S - 5.3900000E-02 1.0000000 -Sm S - 2.2400000E-02 1.0000000 -Sm P - 1.5458173E+03 -0.0001409 - 3.5833098E+02 -0.0010498 - 1.0541095E+02 -0.0038047 - 2.4323693E+01 -0.0757584 - 1.5330017E+01 0.2447156 - 3.2777030E+00 -0.2597782 -Sm P - 7.3871345E+00 -0.1097792 - 4.3824347E+00 -0.2431147 - 1.9204353E+00 -0.1865275 -Sm P - 1.0521153E+00 1.0000000 -Sm P - 5.0532320E-01 1.0000000 -Sm P - 2.2745220E-01 1.0000000 -Sm P - 7.6702409E-02 1.0000000 -Sm P - 2.7281849E-02 1.0000000 -Sm D - 3.9801540E+02 0.0004330 - 1.1554660E+02 0.0038520 - 4.1893700E+01 0.0173240 - 2.0774300E+01 0.0057430 - 7.5304000E+00 0.2599830 - 4.0454000E+00 0.4314780 -Sm D - 2.1012000E+00 1.0000000 -Sm D - 1.0105000E+00 1.0000000 -Sm D - 3.4750000E-01 1.0000000 -Sm D - 1.0830000E-01 1.0000000 -Sm F - 1.2718630E+02 0.0030500 - 4.5939600E+01 0.0311450 - 2.0623400E+01 0.1136240 - 9.3855000E+00 0.2401280 - 4.2790000E+00 0.3476520 -Sm F - 1.8883000E+00 1.0000000 -Sm F - 7.7480000E-01 1.0000000 -Sm F - 2.7760000E-01 1.0000000 -Sm G - 4.6380000E-01 1.0000000 -Sm S - 7.4666667E-03 1.0000000 -Sm P - 9.0939497E-03 1.0000000 -END - -basis "Eu_ma-tzvp" SPHERICAL -Eu S - 7.0059420E+04 0.0000970 - 1.0776235E+04 0.0007070 - 2.4824901E+03 0.0033620 - 7.0215260E+02 0.0102060 - 2.1679260E+02 0.0165970 -Eu S - 4.1495000E+01 1.0000000 -Eu S - 2.9496900E+01 1.0000000 -Eu S - 1.5030900E+01 1.0000000 -Eu S - 3.7772000E+00 1.0000000 -Eu S - 1.9219000E+00 1.0000000 -Eu S - 7.1310000E-01 1.0000000 -Eu S - 3.0970000E-01 1.0000000 -Eu S - 5.4900000E-02 1.0000000 -Eu S - 2.2700000E-02 1.0000000 -Eu P - 1.5454789E+03 -0.0002148 - 3.4879762E+02 -0.0016803 - 1.0552944E+02 -0.0057349 - 2.5617997E+01 -0.0758999 - 1.5784430E+01 0.2446833 - 3.3852871E+00 -0.2630792 -Eu P - 7.4940301E+00 -0.1098342 - 4.5438094E+00 -0.2431171 - 2.0144742E+00 -0.1861341 -Eu P - 1.1083887E+00 1.0000000 -Eu P - 5.1142649E-01 1.0000000 -Eu P - 2.2561415E-01 1.0000000 -Eu P - 7.6000181E-02 1.0000000 -Eu P - 2.7117030E-02 1.0000000 -Eu D - 3.8908410E+02 0.0005340 - 1.1776020E+02 0.0042580 - 4.4986900E+01 0.0171600 - 2.2859900E+01 0.0124270 - 7.8331000E+00 0.2704160 - 4.1134000E+00 0.4452720 -Eu D - 2.0999000E+00 1.0000000 -Eu D - 1.0043000E+00 1.0000000 -Eu D - 3.4220000E-01 1.0000000 -Eu D - 1.0510000E-01 1.0000000 -Eu F - 1.2823410E+02 0.0034240 - 4.6268500E+01 0.0343130 - 2.0736600E+01 0.1231940 - 9.4479000E+00 0.2518240 - 4.3149000E+00 0.3512920 -Eu F - 1.9121000E+00 1.0000000 -Eu F - 7.8970000E-01 1.0000000 -Eu F - 2.8590000E-01 1.0000000 -Eu G - 4.7520000E-01 1.0000000 -Eu S - 7.5666667E-03 1.0000000 -Eu P - 9.0390102E-03 1.0000000 -END - -basis "Gd_ma-tzvp" SPHERICAL -Gd S - 7.0672982E+04 0.0001350 - 1.0580420E+04 0.0010060 - 2.4672196E+03 0.0046050 - 7.1030550E+02 0.0135770 - 2.2369340E+02 0.0209150 -Gd S - 4.2884500E+01 1.0000000 -Gd S - 3.0595200E+01 1.0000000 -Gd S - 1.5792300E+01 1.0000000 -Gd S - 3.9598000E+00 1.0000000 -Gd S - 2.0077000E+00 1.0000000 -Gd S - 7.4940000E-01 1.0000000 -Gd S - 3.2410000E-01 1.0000000 -Gd S - 5.7800000E-02 1.0000000 -Gd S - 2.3700000E-02 1.0000000 -Gd P - 1.5475177E+03 -0.0002748 - 3.4104355E+02 -0.0022028 - 1.0044809E+02 -0.0074993 - 2.5638724E+01 -0.0756329 - 1.5897630E+01 0.2444893 - 3.5643309E+00 -0.2640016 -Gd P - 8.3793353E+00 -0.1101685 - 4.7567465E+00 -0.2431026 - 2.1155438E+00 -0.1858976 -Gd P - 1.2378242E+00 1.0000000 -Gd P - 5.7874986E-01 1.0000000 -Gd P - 2.5295715E-01 1.0000000 -Gd P - 7.8345762E-02 1.0000000 -Gd P - 2.8325755E-02 1.0000000 -Gd D - 4.0609940E+02 0.0006550 - 1.2242050E+02 0.0053410 - 4.6367900E+01 0.0221800 - 2.0728900E+01 0.0296300 - 7.9773000E+00 0.2882700 - 4.1175000E+00 0.4496780 -Gd D - 2.0783000E+00 1.0000000 -Gd D - 9.8880000E-01 1.0000000 -Gd D - 3.3890000E-01 1.0000000 -Gd D - 1.0370000E-01 1.0000000 -Gd F - 1.2870520E+02 0.0039700 - 4.6564700E+01 0.0387350 - 2.0888200E+01 0.1339580 - 9.5233000E+00 0.2628350 - 4.3476000E+00 0.3539110 -Gd F - 1.9241000E+00 1.0000000 -Gd F - 7.9260000E-01 1.0000000 -Gd F - 2.8550000E-01 1.0000000 -Gd G - 4.7570000E-01 1.0000000 -Gd S - 7.9000000E-03 1.0000000 -Gd P - 9.4419185E-03 1.0000000 -END - -basis "Tb_ma-tzvp" SPHERICAL -Tb S - 7.2672982E+04 0.0001450 - 1.0989467E+04 0.0010810 - 2.5271175E+03 0.0050610 - 7.2101020E+02 0.0147270 - 2.2691820E+02 0.0220290 -Tb S - 4.6084600E+01 1.0000000 -Tb S - 3.0515700E+01 1.0000000 -Tb S - 1.5763200E+01 1.0000000 -Tb S - 4.0394000E+00 1.0000000 -Tb S - 2.0660000E+00 1.0000000 -Tb S - 7.4960000E-01 1.0000000 -Tb S - 3.2390000E-01 1.0000000 -Tb S - 5.6100000E-02 1.0000000 -Tb S - 2.3100000E-02 1.0000000 -Tb P - 1.4967406E+03 -0.0003525 - 3.3667225E+02 -0.0027803 - 9.5107797E+01 -0.0097272 - 2.6173983E+01 -0.0759752 - 1.6574199E+01 0.2443838 - 3.7589776E+00 -0.2637992 -Tb P - 8.9860567E+00 -0.1119571 - 4.9587485E+00 -0.2421936 - 2.0850169E+00 -0.1856974 -Tb P - 1.3118797E+00 1.0000000 -Tb P - 6.0093829E-01 1.0000000 -Tb P - 2.6272370E-01 1.0000000 -Tb P - 7.9998395E-02 1.0000000 -Tb P - 2.9116324E-02 1.0000000 -Tb D - 4.1083070E+02 0.0008490 - 1.2383550E+02 0.0069370 - 4.7013100E+01 0.0285330 - 2.0298900E+01 0.0503420 - 8.0138000E+00 0.3016330 - 4.0855000E+00 0.4481780 -Tb D - 2.0516000E+00 1.0000000 -Tb D - 9.8380000E-01 1.0000000 -Tb D - 3.4200000E-01 1.0000000 -Tb D - 1.0580000E-01 1.0000000 -Tb F - 1.2896660E+02 0.0045880 - 4.6786100E+01 0.0435630 - 2.1002100E+01 0.1448800 - 9.5773000E+00 0.2724300 - 4.3716000E+00 0.3536520 -Tb F - 1.9343000E+00 1.0000000 -Tb F - 7.9600000E-01 1.0000000 -Tb F - 2.8660000E-01 1.0000000 -Tb G - 4.7760000E-01 1.0000000 -Tb S - 7.7000000E-03 1.0000000 -Tb P - 9.7054413E-03 1.0000000 -END - -basis "Dy_ma-tzvp" SPHERICAL -Dy S - 7.8529743E+04 0.0001380 - 1.1854699E+04 0.0010330 - 2.7199807E+03 0.0048610 - 7.7240360E+02 0.0143400 - 2.4203200E+02 0.0216200 -Dy S - 4.8356200E+01 1.0000000 -Dy S - 3.1880600E+01 1.0000000 -Dy S - 1.6860900E+01 1.0000000 -Dy S - 4.2155000E+00 1.0000000 -Dy S - 2.1287000E+00 1.0000000 -Dy S - 7.8890000E-01 1.0000000 -Dy S - 3.3830000E-01 1.0000000 -Dy S - 5.8100000E-02 1.0000000 -Dy S - 2.3800000E-02 1.0000000 -Dy P - 1.3587956E+03 -0.0005412 - 3.1430077E+02 -0.0038200 - 9.6833600E+01 -0.0116595 - 2.6794921E+01 -0.0713622 - 1.6402757E+01 0.2416099 - 3.7814597E+00 -0.2692786 -Dy P - 1.1024274E+01 -0.1177630 - 5.4163926E+00 -0.2442195 - 2.0677311E+00 -0.1794789 -Dy P - 1.5508876E+00 1.0000000 -Dy P - 7.0008701E-01 1.0000000 -Dy P - 3.0001064E-01 1.0000000 -Dy P - 9.3510529E-02 1.0000000 -Dy P - 3.2387495E-02 1.0000000 -Dy D - 4.0980320E+02 0.0010460 - 1.2371040E+02 0.0084480 - 4.7097600E+01 0.0339450 - 2.0120200E+01 0.0633130 - 8.1571000E+00 0.3105420 - 4.1474000E+00 0.4432760 -Dy D - 2.0825000E+00 1.0000000 -Dy D - 9.9980000E-01 1.0000000 -Dy D - 3.2020000E-01 1.0000000 -Dy D - 9.1300000E-02 1.0000000 -Dy F - 1.2962740E+02 0.0052520 - 4.7172700E+01 0.0484900 - 2.1158600E+01 0.1547520 - 9.6381000E+00 0.2811700 - 4.3953000E+00 0.3538280 -Dy F - 1.9426000E+00 1.0000000 -Dy F - 7.9800000E-01 1.0000000 -Dy F - 2.8660000E-01 1.0000000 -Dy G - 4.7820000E-01 1.0000000 -Dy S - 7.9333333E-03 1.0000000 -Dy P - 1.0795832E-02 1.0000000 -END - -basis "Ho_ma-tzvp" SPHERICAL -Ho S - 8.6373955E+04 0.0000780 - 1.3014200E+04 0.0005880 - 2.9742417E+03 0.0028010 - 8.4077100E+02 0.0083640 - 2.5812230E+02 0.0134190 -Ho S - 4.9764800E+01 1.0000000 -Ho S - 3.5546300E+01 1.0000000 -Ho S - 1.8129000E+01 1.0000000 -Ho S - 4.4456000E+00 1.0000000 -Ho S - 2.2170000E+00 1.0000000 -Ho S - 8.3290000E-01 1.0000000 -Ho S - 3.5440000E-01 1.0000000 -Ho S - 5.9700000E-02 1.0000000 -Ho S - 2.4400000E-02 1.0000000 -Ho P - 1.3329863E+03 -0.0006989 - 3.1440688E+02 -0.0047443 - 9.7911719E+01 -0.0141647 - 2.7909962E+01 -0.0676589 - 1.6545097E+01 0.2390892 - 3.9331568E+00 -0.2841945 -Ho P - 1.1734113E+01 -0.1290359 - 5.7259587E+00 -0.2287501 - 2.1474252E+00 -0.1772415 -Ho P - 1.9836135E+00 1.0000000 -Ho P - 8.4599264E-01 1.0000000 -Ho P - 3.5904663E-01 1.0000000 -Ho P - 1.2780582E-01 1.0000000 -Ho P - 3.8623979E-02 1.0000000 -Ho D - 4.5444040E+02 0.0010650 - 1.3741230E+02 0.0087540 - 5.2693600E+01 0.0358960 - 2.2603700E+01 0.0768480 - 8.7808000E+00 0.2922730 - 4.3752000E+00 0.4570920 -Ho D - 2.1022000E+00 1.0000000 -Ho D - 9.0730000E-01 1.0000000 -Ho D - 3.1720000E-01 1.0000000 -Ho D - 9.7500000E-02 1.0000000 -Ho F - 1.3646780E+02 0.0052300 - 4.9569200E+01 0.0484490 - 2.2247100E+01 0.1562080 - 1.0135900E+01 0.2823840 - 4.6186000E+00 0.3538810 -Ho F - 2.0375000E+00 1.0000000 -Ho F - 8.3430000E-01 1.0000000 -Ho F - 2.9790000E-01 1.0000000 -Ho G - 4.9850000E-01 1.0000000 -Ho S - 8.1333333E-03 1.0000000 -Ho P - 1.2874660E-02 1.0000000 -END - -basis "Er_ma-tzvp" SPHERICAL -Er S - 8.9904835E+04 0.0000630 - 1.3532874E+04 0.0004730 - 3.0873042E+03 0.0022540 - 8.7018760E+02 0.0067060 - 2.6342620E+02 0.0108820 -Er S - 5.2414100E+01 1.0000000 -Er S - 3.7438700E+01 1.0000000 -Er S - 1.8930000E+01 1.0000000 -Er S - 4.6293000E+00 1.0000000 -Er S - 2.3028000E+00 1.0000000 -Er S - 8.6460000E-01 1.0000000 -Er S - 3.6610000E-01 1.0000000 -Er S - 6.0500000E-02 1.0000000 -Er S - 2.4700000E-02 1.0000000 -Er P - 1.3137192E+03 -0.0008509 - 3.1762634E+02 -0.0056332 - 1.0072062E+02 -0.0159281 - 3.1085412E+01 -0.0562679 - 1.6701242E+01 0.2340558 - 4.4544611E+00 -0.3082191 -Er P - 1.1957197E+01 -0.1460630 - 6.1128678E+00 -0.2136200 - 2.3709039E+00 -0.1772509 -Er P - 2.6407536E+00 1.0000000 -Er P - 1.0370364E+00 1.0000000 -Er P - 4.4469224E-01 1.0000000 -Er P - 1.7406437E-01 1.0000000 -Er P - 6.8583627E-02 1.0000000 -Er P - 2.6118405E-02 1.0000000 -Er D - 4.5600080E+02 0.0014180 - 1.3815230E+02 0.0115860 - 5.3204400E+01 0.0468490 - 2.2681500E+01 0.1040830 - 8.9971000E+00 0.2884340 - 4.4298000E+00 0.4498330 -Er D - 2.1154000E+00 1.0000000 -Er D - 9.0920000E-01 1.0000000 -Er D - 3.1100000E-01 1.0000000 -Er D - 9.3300000E-02 1.0000000 -Er F - 1.3795750E+02 0.0052180 - 4.9673200E+01 0.0480470 - 2.2275400E+01 0.1636340 - 1.0212300E+01 0.2894830 - 4.6589000E+00 0.3537420 -Er F - 2.0551000E+00 1.0000000 -Er F - 8.4060000E-01 1.0000000 -Er F - 2.9960000E-01 1.0000000 -Er G - 5.0180000E-01 1.0000000 -Er S - 8.2333333E-03 1.0000000 -Er P - 8.7061351E-03 1.0000000 -END - -basis "Tm_ma-tzvp" SPHERICAL -Tm S - 9.1965741E+04 0.0000560 - 1.3821718E+04 0.0004200 - 3.1439393E+03 0.0020100 - 8.8203480E+02 0.0059310 - 2.6183820E+02 0.0096710 -Tm S - 5.5310800E+01 1.0000000 -Tm S - 3.9507700E+01 1.0000000 -Tm S - 1.9625100E+01 1.0000000 -Tm S - 4.8195000E+00 1.0000000 -Tm S - 2.3954000E+00 1.0000000 -Tm S - 8.9260000E-01 1.0000000 -Tm S - 3.7650000E-01 1.0000000 -Tm S - 6.1500000E-02 1.0000000 -Tm S - 2.5000000E-02 1.0000000 -Tm P - 1.4162116E+03 -0.0009559 - 3.6466774E+02 -0.0055853 - 1.2432162E+02 -0.0161817 - 4.2452195E+01 -0.0365599 - 1.4730545E+01 0.2371294 - 5.4481245E+00 -0.3057234 -Tm P - 1.1991772E+01 -0.1525167 - 9.8698236E+00 -0.2031156 - 2.0053929E+00 -0.1962184 -Tm P - 3.5694494E+00 1.0000000 -Tm P - 1.3379669E+00 1.0000000 -Tm P - 5.7929408E-01 1.0000000 -Tm P - 2.3696110E-01 1.0000000 -Tm P - 7.6512597E-02 1.0000000 -Tm P - 2.8346700E-02 1.0000000 -Tm D - 4.6275630E+02 0.0015900 - 1.4026880E+02 0.0128920 - 5.4038900E+01 0.0514160 - 2.2993700E+01 0.1127030 - 9.1744000E+00 0.2947910 - 4.4985000E+00 0.4463680 -Tm D - 2.1434000E+00 1.0000000 -Tm D - 9.1950000E-01 1.0000000 -Tm D - 3.1310000E-01 1.0000000 -Tm D - 9.3400000E-02 1.0000000 -Tm F - 1.3945920E+02 0.0059800 - 5.0468800E+01 0.0537360 - 2.2646900E+01 0.1723870 - 1.0346700E+01 0.2955520 - 4.7136000E+00 0.3524380 -Tm F - 2.0773000E+00 1.0000000 -Tm F - 8.4900000E-01 1.0000000 -Tm F - 3.0230000E-01 1.0000000 -Tm G - 5.0660000E-01 1.0000000 -Tm S - 8.3333333E-03 1.0000000 -Tm P - 9.4488999E-03 1.0000000 -END - -basis "Yb_ma-tzvp" SPHERICAL -Yb S - 9.1972903E+04 0.0000510 - 1.3787371E+04 0.0003860 - 3.1236135E+03 0.0018440 - 8.7147540E+02 0.0053560 - 2.5046300E+02 0.0088590 -Yb S - 5.8282700E+01 1.0000000 -Yb S - 4.1630500E+01 1.0000000 -Yb S - 2.0216400E+01 1.0000000 -Yb S - 4.9972000E+00 1.0000000 -Yb S - 2.4822000E+00 1.0000000 -Yb S - 9.1790000E-01 1.0000000 -Yb S - 3.8530000E-01 1.0000000 -Yb S - 6.1400000E-02 1.0000000 -Yb S - 2.5000000E-02 1.0000000 -Yb P - 1.4975567E+03 -0.0010183 - 3.7504101E+02 -0.0060919 - 1.2869727E+02 -0.0170777 - 4.5270759E+01 -0.0356555 - 1.4906971E+01 0.2373223 - 5.6450858E+00 -0.3055969 -Yb P - 1.2274108E+01 -0.1525214 - 1.0695631E+01 -0.2024349 - 2.0359782E+00 -0.1962105 -Yb P - 3.6752106E+00 1.0000000 -Yb P - 1.3296961E+00 1.0000000 -Yb P - 5.5338966E-01 1.0000000 -Yb P - 2.2382350E-01 1.0000000 -Yb P - 6.8350468E-02 1.0000000 -Yb P - 2.5355671E-02 1.0000000 -Yb D - 4.6976060E+02 0.0019840 - 1.4261280E+02 0.0160130 - 5.5126700E+01 0.0631530 - 2.3441500E+01 0.1378000 - 9.4951000E+00 0.2854980 - 4.5792000E+00 0.4383090 -Yb D - 2.1646000E+00 1.0000000 -Yb D - 9.2380000E-01 1.0000000 -Yb D - 3.1070000E-01 1.0000000 -Yb D - 9.1400000E-02 1.0000000 -Yb F - 1.4202930E+02 0.0059570 - 5.1086200E+01 0.0531800 - 2.2874100E+01 0.1780760 - 1.0502500E+01 0.3006000 - 4.7872000E+00 0.3503420 -Yb F - 2.1088000E+00 1.0000000 -Yb F - 8.6090000E-01 1.0000000 -Yb F - 3.0600000E-01 1.0000000 -Yb G - 5.1330000E-01 1.0000000 -Yb S - 8.3333333E-03 1.0000000 -Yb P - 8.4518903E-03 1.0000000 -END - -basis "Lu_ma-tzvp" SPHERICAL -Lu S - 9.5169767E+04 0.0000220 - 1.5488403E+04 0.0001450 - 3.7762335E+03 0.0006510 - 1.0790501E+03 0.0020380 - 2.6895380E+02 0.0051270 -Lu S - 6.3467900E+01 1.0000000 -Lu S - 4.5133200E+01 1.0000000 -Lu S - 2.1456800E+01 1.0000000 -Lu S - 5.3483000E+00 1.0000000 -Lu S - 2.6778000E+00 1.0000000 -Lu S - 1.0287000E+00 1.0000000 -Lu S - 4.4080000E-01 1.0000000 -Lu S - 7.9100000E-02 1.0000000 -Lu S - 3.1300000E-02 1.0000000 -Lu P - 1.5005317E+03 -0.0010193 - 3.8239749E+02 -0.0059476 - 1.3299970E+02 -0.0162652 - 4.6110032E+01 -0.0356238 - 1.5583529E+01 0.2370917 - 5.7856677E+00 -0.3067098 -Lu P - 1.2333734E+01 -0.1531303 - 1.1080331E+01 -0.2030066 - 2.0341747E+00 -0.1945836 -Lu P - 3.7823361E+00 1.0000000 -Lu P - 1.3682592E+00 1.0000000 -Lu P - 5.7288206E-01 1.0000000 -Lu P - 2.2793165E-01 1.0000000 -Lu P - 8.1403918E-02 1.0000000 -Lu P - 2.9091072E-02 1.0000000 -Lu D - 4.8452750E+02 0.0022860 - 1.4666550E+02 0.0186290 - 5.6377900E+01 0.0740880 - 2.3671100E+01 0.1615540 - 9.4401000E+00 0.3080910 - 4.3712000E+00 0.4483340 -Lu D - 1.9580000E+00 1.0000000 -Lu D - 7.2720000E-01 1.0000000 -Lu D - 2.4600000E-01 1.0000000 -Lu D - 7.4400000E-02 1.0000000 -Lu F - 1.7515590E+02 0.0041020 - 6.2890900E+01 0.0390860 - 2.8362400E+01 0.1470440 - 1.3247800E+01 0.2710920 - 6.1440000E+00 0.3456650 -Lu F - 2.7623000E+00 1.0000000 -Lu F - 1.1574000E+00 1.0000000 -Lu F - 4.2440000E-01 1.0000000 -Lu G - 7.0090000E-01 1.0000000 -Lu S - 1.0433333E-02 1.0000000 -Lu P - 9.6970239E-03 1.0000000 -END - -basis "Hf_ma-tzvp" SPHERICAL -Hf S - 2.4000000E+01 0.1936945 - 1.6000000E+01 -3.5064631 - 1.4400000E+01 4.3082581 - 1.0304505E+01 -0.9104581 -Hf S - 3.8426511E+00 1.0000000 -Hf S - 9.3296029E-01 1.0000000 -Hf S - 4.2615321E-01 1.0000000 -Hf S - 9.3366560E-02 1.0000000 -Hf S - 3.5532895E-02 1.0000000 -Hf P - 1.7000000E+01 -0.0303165 - 1.1738072E+01 0.1013928 - 4.9203967E+00 -0.2822792 - 1.1251726E+00 0.5203201 -Hf P - 5.4220114E-01 1.0000000 -Hf P - 2.5659448E-01 1.0000000 -Hf P - 6.5000000E-02 1.0000000 -Hf D - 3.9820623E+00 -0.0424460 - 1.3077988E+00 0.1840923 - 5.3272310E-01 0.4148442 -Hf D - 2.0564954E-01 1.0000000 -Hf D - 7.3099859E-02 1.0000000 -Hf F - 3.1547000E-01 1.0000000 -Hf S - 1.1844298E-02 1.0000000 -Hf P - 2.1666667E-02 1.0000000 -END - -basis "Ta_ma-tzvp" SPHERICAL -Ta S - 2.4473651E+01 0.2059032 - 1.8721373E+01 -0.7467080 - 1.1500000E+01 3.4071364 - 1.0350000E+01 -2.8175488 -Ta S - 3.8436180E+00 1.0000000 -Ta S - 1.0202266E+00 1.0000000 -Ta S - 4.6774782E-01 1.0000000 -Ta S - 1.0323187E-01 1.0000000 -Ta S - 3.8674461E-02 1.0000000 -Ta P - 1.7000000E+01 -0.0325773 - 1.2008187E+01 0.1033629 - 5.0278761E+00 -0.2852652 - 1.1937124E+00 0.5179014 -Ta P - 5.7889707E-01 1.0000000 -Ta P - 2.7225199E-01 1.0000000 -Ta P - 6.5000000E-02 1.0000000 -Ta D - 3.9738796E+00 -0.0527993 - 1.4528885E+00 0.1855832 - 6.1042909E-01 0.4295907 -Ta D - 2.4216277E-01 1.0000000 -Ta D - 8.7909318E-02 1.0000000 -Ta F - 3.7386000E-01 1.0000000 -Ta S - 1.2891487E-02 1.0000000 -Ta P - 2.1666667E-02 1.0000000 -END - -basis "W_ma-tzvp" SPHERICAL -W S - 3.0000000E+01 0.3224648 - 2.7000000E+01 -0.4669226 - 1.3078046E+01 0.4269956 -W S - 4.8100450E+00 1.0000000 -W S - 9.8497804E-01 1.0000000 -W S - 4.4910485E-01 1.0000000 -W S - 1.1448353E-01 1.0000000 -W S - 4.1720422E-02 1.0000000 -W P - 1.7000000E+01 -0.0378178 - 1.2431973E+01 0.1090567 - 5.1586218E+00 -0.2939996 - 1.2801455E+00 0.5156073 -W P - 6.2856791E-01 1.0000000 -W P - 2.9380424E-01 1.0000000 -W P - 6.5000000E-02 1.0000000 -W D - 7.4064737E+00 0.0869940 - 5.9026269E+00 -0.1766754 - 1.2984757E+00 0.5514570 - 5.7153509E-01 0.9531360 -W D - 2.3845527E-01 1.0000000 -W D - 9.1144267E-02 1.0000000 -W F - 4.3199000E-01 1.0000000 -W S - 1.3906807E-02 1.0000000 -W P - 2.1666667E-02 1.0000000 -END - -basis "Re_ma-tzvp" SPHERICAL -Re S - 3.0000000E+01 0.3178072 - 2.7000000E+01 -0.4649232 - 1.3078046E+01 0.4572364 -Re S - 5.0352713E+00 1.0000000 -Re S - 1.0482706E+00 1.0000000 -Re S - 4.7708773E-01 1.0000000 -Re S - 1.2225857E-01 1.0000000 -Re S - 4.4007401E-02 1.0000000 -Re P - 1.8000000E+01 -0.0268910 - 1.2318606E+01 0.0997115 - 5.3719235E+00 -0.2928940 - 1.3506647E+00 0.5146630 -Re P - 6.6212817E-01 1.0000000 -Re P - 3.1071385E-01 1.0000000 -Re P - 7.0000000E-02 1.0000000 -Re D - 7.7352878E+00 0.0839018 - 6.0949444E+00 -0.1772226 - 1.3871105E+00 0.5523826 - 6.2324028E-01 0.9198011 -Re D - 2.6517329E-01 1.0000000 -Re D - 1.0321097E-01 1.0000000 -Re F - 4.8989000E-01 1.0000000 -Re S - 1.4669134E-02 1.0000000 -Re P - 2.3333333E-02 1.0000000 -END - -basis "Os_ma-tzvp" SPHERICAL -Os S - 3.0000000E+01 0.3221300 - 2.7000000E+01 -0.4792292 - 1.3524730E+01 0.4746595 -Os S - 5.2402883E+00 1.0000000 -Os S - 1.1306661E+00 1.0000000 -Os S - 5.1689967E-01 1.0000000 -Os S - 1.3222954E-01 1.0000000 -Os S - 4.7220319E-02 1.0000000 -Os P - 1.5500000E+01 0.1601646 - 1.4000000E+01 -0.2320152 - 5.5458290E+00 0.2977259 - 1.4139502E+00 -0.5425324 -Os P - 6.8136687E-01 1.0000000 -Os P - 3.0911453E-01 1.0000000 -Os P - 5.2000000E-02 1.0000000 -Os D - 8.2945059E+00 0.0696482 - 6.3060397E+00 -0.1644423 - 1.4890109E+00 0.5515454 - 6.7315391E-01 0.8846137 -Os D - 2.8590805E-01 1.0000000 -Os D - 1.1058012E-01 1.0000000 -Os F - 5.5065000E-01 1.0000000 -Os S - 1.5740106E-02 1.0000000 -Os P - 1.7333333E-02 1.0000000 -END - -basis "Ir_ma-tzvp" SPHERICAL -Ir S - 3.0000000E+01 0.3079790 - 2.7000000E+01 -0.4672636 - 1.3961974E+01 0.4716100 -Ir S - 5.3956978E+00 1.0000000 -Ir S - 1.2149129E+00 1.0000000 -Ir S - 5.5885744E-01 1.0000000 -Ir S - 1.4097974E-01 1.0000000 -Ir S - 5.0021925E-02 1.0000000 -Ir P - 1.5902664E+01 -0.1629072 - 1.4415831E+01 0.2348321 - 5.7597609E+00 -0.3030534 - 1.5008913E+00 0.5551298 -Ir P - 7.2348036E-01 1.0000000 -Ir P - 3.2785980E-01 1.0000000 -Ir P - 5.6000000E-02 1.0000000 -Ir D - 8.6321693E+00 0.0750001 - 6.5898192E+00 -0.1732697 - 1.5808380E+00 0.5506520 - 7.1827835E-01 0.8527364 -Ir D - 3.0571852E-01 1.0000000 -Ir D - 1.1827072E-01 1.0000000 -Ir F - 6.1008000E-01 1.0000000 -Ir S - 1.6673975E-02 1.0000000 -Ir P - 1.8666667E-02 1.0000000 -END - -basis "Pt_ma-tzvp" SPHERICAL -Pt S - 3.0000000E+01 0.2714826 - 2.7000000E+01 -0.4222676 - 1.4408319E+01 0.4436158 -Pt S - 5.5335788E+00 1.0000000 -Pt S - 1.2986438E+00 1.0000000 -Pt S - 5.8759393E-01 1.0000000 -Pt S - 1.3845587E-01 1.0000000 -Pt S - 4.9204460E-02 1.0000000 -Pt P - 1.5500000E+01 -0.1567272 - 1.4000000E+01 0.2385341 - 6.1161212E+00 -0.3104138 - 1.5715586E+00 0.5647353 -Pt P - 7.5132511E-01 1.0000000 -Pt P - 3.3306467E-01 1.0000000 -Pt P - 5.7000000E-02 1.0000000 -Pt D - 8.3207938E+00 0.0629458 - 7.4207227E+00 -0.0902718 - 1.6570411E+00 0.1681253 - 7.3943570E-01 0.2504542 -Pt D - 3.0510856E-01 1.0000000 -Pt D - 1.1350405E-01 1.0000000 -Pt F - 6.6813000E-01 1.0000000 -Pt S - 1.6401487E-02 1.0000000 -Pt P - 1.9000000E-02 1.0000000 -END - -basis "Au_ma-tzvp" SPHERICAL -Au S - 3.0000000E+01 0.2074923 - 2.7000000E+01 -0.3326789 - 1.4746824E+01 0.3830282 -Au S - 5.6017249E+00 1.0000000 -Au S - 1.3874162E+00 1.0000000 -Au S - 6.2923032E-01 1.0000000 -Au S - 1.4027518E-01 1.0000000 -Au S - 4.9379414E-02 1.0000000 -Au P - 1.5500000E+01 0.1500171 - 1.4000000E+01 -0.2360981 - 6.4227368E+00 0.3145890 - 1.6595602E+00 -0.5727967 -Au P - 7.9402914E-01 1.0000000 -Au P - 3.5125155E-01 1.0000000 -Au P - 4.5000000E-02 1.0000000 -Au D - 9.5524099E+00 0.0401456 - 7.2698887E+00 -0.0936909 - 1.7746497E+00 0.3174628 - 7.9960541E-01 0.4679519 -Au D - 3.3252279E-01 1.0000000 -Au D - 1.2445133E-01 1.0000000 -Au F - 7.2482000E-01 1.0000000 -Au S - 1.6459805E-02 1.0000000 -Au P - 1.5000000E-02 1.0000000 -END - -basis "Hg_ma-tzvp" SPHERICAL -Hg S - 4.8013787E+01 0.0058008 - 2.1239875E+01 -0.1732817 - 1.5876101E+01 0.3641669 -Hg S - 5.5180532E+00 1.0000000 -Hg S - 1.5099145E+00 1.0000000 -Hg S - 7.0683482E-01 1.0000000 -Hg S - 1.6266266E-01 1.0000000 -Hg S - 5.6960589E-02 1.0000000 -Hg P - 1.7500000E+01 -0.0864572 - 1.5252595E+01 0.1532732 - 6.4404715E+00 -0.3027496 - 1.8180160E+00 0.5436129 -Hg P - 9.0067982E-01 1.0000000 -Hg P - 4.1304540E-01 1.0000000 -Hg P - 1.1845703E-01 1.0000000 -Hg P - 3.6087619E-02 1.0000000 -Hg D - 1.0028198E+01 0.0399224 - 7.5920661E+00 -0.0947742 - 1.9144256E+00 0.3116416 - 8.8641552E-01 0.4556708 -Hg D - 3.8154235E-01 1.0000000 -Hg D - 1.4880740E-01 1.0000000 -Hg F - 7.9569000E-01 1.0000000 -Hg S - 1.8986863E-02 1.0000000 -Hg P - 1.2029206E-02 1.0000000 -END - -basis "Tl_ma-tzvp" SPHERICAL -Tl S - 7.2965038E+02 0.0001367 - 4.6665549E+01 0.0060443 - 2.0970449E+01 -0.2002207 - 1.4149589E+01 0.4080168 -Tl S - 2.0730134E+01 -0.0718611 - 6.1527631E+00 0.9805751 -Tl S - 1.5757324E+00 1.0000000 -Tl S - 7.4980169E-01 1.0000000 -Tl S - 1.9536816E-01 1.0000000 -Tl S - 7.0878767E-02 1.0000000 -Tl P - 1.5383853E+01 0.6171795 - 1.4814930E+01 -0.7285924 - 6.7261254E+00 0.4043820 -Tl P - 1.9626182E+00 0.4315766 - 1.0331858E+00 0.3923040 - 5.3837446E-01 0.1400741 -Tl P - 2.4446612E-01 1.0000000 -Tl P - 9.0785377E-02 1.0000000 -Tl P - 3.3401321E-02 1.0000000 -Tl D - 5.7606820E+01 0.0001605 - 9.7368867E+00 0.0244566 - 6.9256202E+00 -0.0699148 - 2.1396231E+00 0.1949627 - 1.0836187E+00 0.2973163 - 5.2356298E-01 0.2372871 -Tl D - 2.3842309E-01 1.0000000 -Tl D - 9.5000000E-02 1.0000000 -Tl F - 2.8435000E-01 1.0000000 -Tl F - 9.5000000E-01 1.0000000 -Tl S - 2.3626256E-02 1.0000000 -Tl P - 1.1133774E-02 1.0000000 -END - -basis "Pb_ma-tzvp" SPHERICAL -Pb S - 5.9161124E+02 0.0002213 - 4.6757233E+01 0.0056962 - 2.0746463E+01 -0.2137406 - 1.4610796E+01 0.4050262 -Pb S - 2.0222638E+01 -0.0835419 - 6.4767325E+00 0.9791089 -Pb S - 1.6600601E+00 1.0000000 -Pb S - 8.0431655E-01 1.0000000 -Pb S - 2.2627039E-01 1.0000000 -Pb S - 8.4014531E-02 1.0000000 -Pb P - 1.5189102E+01 0.6195230 - 1.4693144E+01 -0.7249850 - 6.8705890E+00 0.3768001 -Pb P - 2.2021426E+00 0.4019628 - 1.2209125E+00 0.4605813 - 6.3367560E-01 0.1936766 -Pb P - 2.8202837E-01 1.0000000 -Pb P - 1.1333376E-01 1.0000000 -Pb P - 4.3948707E-02 1.0000000 -Pb D - 6.1315370E+01 0.0003387 - 1.2372196E+01 0.0137887 - 6.9254945E+00 -0.0759796 - 2.3319540E+00 0.2811378 - 1.2108730E+00 0.4447451 - 6.0090479E-01 0.3532687 -Pb D - 2.8135870E-01 1.0000000 -Pb D - 1.1500000E-01 1.0000000 -Pb F - 2.8962000E-01 1.0000000 -Pb F - 1.0000000E+00 1.0000000 -Pb S - 2.8004844E-02 1.0000000 -Pb P - 1.4649569E-02 1.0000000 -END - -basis "Bi_ma-tzvp" SPHERICAL -Bi S - 7.1641435E+02 0.0003125 - 8.3806059E+01 0.0017625 - 2.1116963E+01 -0.2191098 - 1.5491448E+01 0.4041122 -Bi S - 2.3239855E+01 -0.0682558 - 6.6474255E+00 0.9788805 -Bi S - 1.7617744E+00 1.0000000 -Bi S - 8.7252866E-01 1.0000000 -Bi S - 2.5618896E-01 1.0000000 -Bi S - 9.7073913E-02 1.0000000 -Bi P - 1.5249645E+01 0.7456036 - 1.4846176E+01 -0.8557864 - 7.0636827E+00 0.4014916 -Bi P - 2.5881256E+00 0.3554273 - 1.5020208E+00 0.6397699 - 7.6732724E-01 0.3233277 -Bi P - 3.2797649E-01 1.0000000 -Bi P - 1.3820336E-01 1.0000000 -Bi P - 5.5137331E-02 1.0000000 -Bi D - 6.6404482E+01 0.0003810 - 1.3858427E+01 0.0107462 - 7.0654519E+00 -0.0719476 - 2.5252144E+00 0.2619597 - 1.3419585E+00 0.4259475 - 6.8340941E-01 0.3368033 -Bi D - 3.2934755E-01 1.0000000 -Bi D - 1.4000000E-01 1.0000000 -Bi F - 3.1271000E-01 1.0000000 -Bi F - 1.0500000E+00 1.0000000 -Bi S - 3.2357971E-02 1.0000000 -Bi P - 1.8379110E-02 1.0000000 -END - -basis "Po_ma-tzvp" SPHERICAL -Po S - 6.7448212E+03 0.0000769 - 7.4441893E+02 0.0007128 - 1.3104029E+02 0.0022058 - 1.9662021E+01 -0.6436471 - 1.6623026E+01 0.9199715 -Po S - 2.3094003E+01 -0.0704044 - 6.9707398E+00 0.9788654 -Po S - 1.8497378E+00 1.0000000 -Po S - 9.3082999E-01 1.0000000 -Po S - 2.8673026E-01 1.0000000 -Po S - 1.0979212E-01 1.0000000 -Po P - 2.5399024E+02 0.0000839 - 9.8712719E+00 0.2457271 - 7.4489893E+00 -0.4429776 -Po P - 8.9027395E+00 -0.1379825 - 5.7414667E+00 0.2630401 - 1.9896330E+00 0.6622585 - 9.4703211E-01 0.3954705 -Po P - 3.7071136E-01 1.0000000 -Po P - 1.5554706E-01 1.0000000 -Po P - 6.1173721E-02 1.0000000 -Po D - 6.7943077E+01 0.0004892 - 1.4914220E+01 0.0101571 - 7.2973948E+00 -0.0699433 - 2.6826784E+00 0.2624473 - 1.4374143E+00 0.4270236 - 7.3903797E-01 0.3250244 -Po D - 3.5838153E-01 1.0000000 -Po D - 1.5000000E-01 1.0000000 -Po F - 3.3275000E-01 1.0000000 -Po F - 1.4000000E+00 1.0000000 -Po S - 3.6597374E-02 1.0000000 -Po P - 2.0391240E-02 1.0000000 -END - -basis "At_ma-tzvp" SPHERICAL -At S - 3.6359809E+03 0.0001257 - 5.3764130E+02 0.0007595 - 9.1600031E+01 0.0025791 - 2.0200006E+01 -0.5477219 - 1.6893874E+01 0.7841751 -At S - 1.8177217E+01 -0.1302363 - 7.2317852E+00 0.9647357 -At S - 1.9496200E+00 1.0000000 -At S - 9.9226695E-01 1.0000000 -At S - 3.1957179E-01 1.0000000 -At S - 1.2342540E-01 1.0000000 -At P - 2.1681519E+02 0.0001698 - 1.0592298E+01 0.2268376 - 7.4596585E+00 -0.4733685 -At P - 8.9484156E+00 -0.1501295 - 5.9694592E+00 0.2704814 - 2.1099088E+00 0.6367122 - 1.0236370E+00 0.3805747 -At P - 4.2186357E-01 1.0000000 -At P - 1.7757132E-01 1.0000000 -At P - 6.9670887E-02 1.0000000 -At D - 7.0619633E+01 0.0005997 - 1.6212096E+01 0.0093446 - 7.3607401E+00 -0.0707484 - 2.9309053E+00 0.2403737 - 1.6085415E+00 0.4184137 - 8.4194163E-01 0.3283265 -At D - 4.1335678E-01 1.0000000 -At D - 1.7400000E-01 1.0000000 -At F - 3.7408000E-01 1.0000000 -At F - 1.8000000E+00 1.0000000 -At S - 4.1141799E-02 1.0000000 -At P - 2.3223629E-02 1.0000000 -END - -basis "Rn_ma-tzvp" SPHERICAL -Rn S - 5.1877442E+03 0.0001610 - 7.6814491E+02 0.0010508 - 1.5935182E+02 0.0027375 - 2.1863433E+01 -0.5504590 - 1.8388690E+01 0.7832137 -Rn S - 2.4816226E+01 -0.0826368 - 7.2923302E+00 1.0926256 -Rn S - 2.0850437E+00 1.0000000 -Rn S - 1.0915246E+00 1.0000000 -Rn S - 3.4915708E-01 1.0000000 -Rn S - 1.3648423E-01 1.0000000 -Rn P - 1.9468919E+02 0.0002627 - 1.1210014E+01 0.1995230 - 7.5298316E+00 -0.4599448 -Rn P - 9.0845000E+00 -0.2309392 - 6.2631490E+00 0.3974761 - 2.2545194E+00 0.8302669 - 1.1180667E+00 0.5146701 -Rn P - 4.7444493E-01 1.0000000 -Rn P - 2.0172355E-01 1.0000000 -Rn P - 7.9503144E-02 1.0000000 -Rn D - 7.5302724E+01 0.0007359 - 1.7965914E+01 0.0089491 - 7.3741298E+00 -0.0766417 - 3.2296259E+00 0.2297540 - 1.7937841E+00 0.4399150 - 9.4633320E-01 0.3525940 -Rn D - 4.6860482E-01 1.0000000 -Rn D - 2.0000000E-01 1.0000000 -Rn F - 4.1806000E-01 1.0000000 -Rn F - 2.1000000E+00 1.0000000 -Rn S - 4.5494743E-02 1.0000000 -Rn P - 2.6501048E-02 1.0000000 -END - diff --git a/src/basis/libraries/ma-tzvpp b/src/basis/libraries/ma-tzvpp deleted file mode 100644 index b8fb54459d..0000000000 --- a/src/basis/libraries/ma-tzvpp +++ /dev/null @@ -1,4725 +0,0 @@ -# ma-tzvpp -# Elements References -# -------- ---------- -# H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn: F. Weigend, R. Ahlrichs Phys. Chem. Chem. Phys. 7 3297, (2005); J. Zheng, X. Xu, and D. G. Truhlar Theor. Chem. Acc. 128, 295-305 (2010) -# -basis "H_ma-tzvpp" SPHERICAL -H S - 3.4061341E+01 0.0060252 - 5.1235746E+00 0.0450211 - 1.1646626E+00 0.2018973 -H S - 3.2723041E-01 1.0000000 -H S - 1.0307241E-01 1.0000000 -H P - 1.4070000E+00 1.0000000 -H P - 3.8800000E-01 1.0000000 -H D - 1.0570000E+00 1.0000000 -END - -basis "He_ma-tzvpp" SPHERICAL -He S - 9.8078322E+01 0.0075803 - 1.4764404E+01 0.0548486 - 3.3185831E+00 0.2207438 -He S - 8.7413870E-01 1.0000000 -He S - 2.4459897E-01 1.0000000 -He P - 3.0440000E+00 1.0000000 -He P - 7.5800000E-01 1.0000000 -He D - 1.9650000E+00 1.0000000 -He S - 8.1532991E-02 1.0000000 -He P - 2.5266667E-01 1.0000000 -END - -basis "Li_ma-tzvpp" SPHERICAL -Li S - 6.2692628E+03 0.0002054 - 9.4031612E+02 0.0015917 - 2.1422108E+02 0.0082870 - 6.0759840E+01 0.0338564 - 1.9915152E+01 0.1110323 - 7.3171510E+00 0.2744938 -Li S - 2.9724674E+00 0.2379246 - 1.2639852E+00 0.3076541 -Li S - 5.1427490E-01 1.0000000 -Li S - 7.7030886E-02 1.0000000 -Li S - 2.8938896E-02 1.0000000 -Li P - 4.0000000E-01 1.0000000 -Li P - 6.0000000E-02 1.0000000 -Li P - 3.3270000E+00 1.0000000 -Li D - 1.3190000E-01 1.0000000 -Li S - 9.6462988E-03 1.0000000 -Li P - 2.0000000E-02 1.0000000 -END - -basis "Be_ma-tzvpp" SPHERICAL -Be S - 4.7002366E+03 0.0002358 - 7.0482846E+02 0.0018244 - 1.6043110E+02 0.0093966 - 4.5425347E+01 0.0369089 - 1.4798334E+01 0.1089756 - 5.3512453E+00 0.2169428 -Be S - 2.1542045E+00 0.4469541 - 9.3363744E-01 0.2086699 -Be S - 1.8791433E-01 1.0000000 -Be S - 7.4648268E-02 1.0000000 -Be S - 3.2650485E-02 1.0000000 -Be P - 7.1695694E-01 -0.1687785 - 1.9541933E-01 -0.5140342 -Be P - 3.6316917E+00 1.0000000 -Be P - 6.0515466E-02 1.0000000 -Be D - 1.8000000E-01 1.0000000 -Be S - 1.0883495E-02 1.0000000 -Be P - 2.0171822E-02 1.0000000 -END - -basis "B_ma-tzvpp" SPHERICAL -B S - 8.5648661E+03 0.0002284 - 1.2841516E+03 0.0017683 - 2.9227872E+02 0.0091407 - 8.2775469E+01 0.0363426 - 2.7017939E+01 0.1106346 - 9.8149620E+00 0.2336734 -B S - 3.9318559E+00 0.4181878 - 1.6595600E+00 0.2232547 -B S - 3.5762965E-01 1.0000000 -B S - 1.4246277E-01 1.0000000 -B S - 6.0560595E-02 1.0000000 -B P - 2.2453876E+01 0.0050266 - 5.1045058E+00 0.0328017 - 1.4986081E+00 0.1315123 - 5.0927831E-01 0.3319717 -B P - 1.8147078E-01 1.0000000 -B P - 6.4621894E-02 1.0000000 -B D - 6.6100000E-01 1.0000000 -B D - 1.9900000E-01 1.0000000 -B F - 4.9000000E-01 1.0000000 -B S - 2.0186865E-02 1.0000000 -B P - 2.1540631E-02 1.0000000 -END - -basis "C_ma-tzvpp" SPHERICAL -C S - 1.3575350E+04 0.0002225 - 2.0352334E+03 0.0017233 - 4.6322562E+02 0.0089256 - 1.3120020E+02 0.0357280 - 4.2853016E+01 0.1107626 - 1.5584186E+01 0.2429563 -C S - 6.2067139E+00 0.4144026 - 2.5764897E+00 0.2374497 -C S - 5.7696339E-01 1.0000000 -C S - 2.2972831E-01 1.0000000 -C S - 9.5164440E-02 1.0000000 -C P - 3.4697232E+01 0.0053334 - 7.9582623E+00 0.0358641 - 2.3780827E+00 0.1421587 - 8.1433208E-01 0.3427047 -C P - 2.8887547E-01 1.0000000 -C P - 1.0056824E-01 1.0000000 -C D - 1.0970000E+00 1.0000000 -C D - 3.1800000E-01 1.0000000 -C F - 7.6100000E-01 1.0000000 -C S - 3.1721480E-02 1.0000000 -C P - 3.3522746E-02 1.0000000 -END - -basis "N_ma-tzvpp" SPHERICAL -N S - 1.9730801E+04 0.0002189 - 2.9578959E+03 0.0016961 - 6.7322134E+02 0.0087955 - 1.9068249E+02 0.0353594 - 6.2295442E+01 0.1109579 - 2.2654161E+01 0.2498297 -N S - 8.9791477E+00 0.4062390 - 3.6863002E+00 0.2433822 -N S - 8.4660077E-01 1.0000000 -N S - 3.3647134E-01 1.0000000 -N S - 1.3647654E-01 1.0000000 -N P - 4.9200381E+01 0.0055552 - 1.1346791E+01 0.0380524 - 3.4273972E+00 0.1495367 - 1.1785525E+00 0.3494931 -N P - 4.1642205E-01 1.0000000 -N P - 1.4260826E-01 1.0000000 -N D - 1.6540000E+00 1.0000000 -N D - 4.6900000E-01 1.0000000 -N F - 1.0930000E+00 1.0000000 -N S - 4.5492179E-02 1.0000000 -N P - 4.7536087E-02 1.0000000 -END - -basis "O_ma-tzvpp" SPHERICAL -O S - 2.7032383E+04 0.0002173 - 4.0523871E+03 0.0016839 - 9.2232723E+02 0.0087396 - 2.6124071E+02 0.0352400 - 8.5354641E+01 0.1115352 - 3.1035035E+01 0.2558895 -O S - 1.2260861E+01 0.3976873 - 4.9987076E+00 0.2462785 -O S - 1.1703108E+00 1.0000000 -O S - 4.6474741E-01 1.0000000 -O S - 1.8504536E-01 1.0000000 -O P - 6.3274955E+01 0.0060685 - 1.4627049E+01 0.0419126 - 4.4501223E+00 0.1615384 - 1.5275800E+00 0.3570695 -O P - 5.2935118E-01 1.0000000 -O P - 1.7478421E-01 1.0000000 -O D - 2.3140000E+00 1.0000000 -O D - 6.4500000E-01 1.0000000 -O F - 1.4280000E+00 1.0000000 -O S - 6.1681788E-02 1.0000000 -O P - 5.8261404E-02 1.0000000 -END - -basis "F_ma-tzvpp" SPHERICAL -F S - 3.5479100E+04 0.0002155 - 5.3184729E+03 0.0016701 - 1.2104811E+03 0.0086733 - 3.4285518E+02 0.0350499 - 1.1201943E+02 0.1116532 - 4.0714740E+01 0.2598851 -F S - 1.6039678E+01 0.3942297 - 6.5038187E+00 0.2499824 -F S - 1.5440478E+00 1.0000000 -F S - 6.1223453E-01 1.0000000 -F S - 2.4027980E-01 1.0000000 -F P - 8.0233900E+01 0.0063686 - 1.8594011E+01 0.0443031 - 5.6867903E+00 0.1686725 - 1.9511006E+00 0.3616635 -F P - 6.6970211E-01 1.0000000 -F P - 2.1651300E-01 1.0000000 -F D - 3.1070000E+00 1.0000000 -F D - 8.5500000E-01 1.0000000 -F F - 1.9170000E+00 1.0000000 -F S - 8.0093266E-02 1.0000000 -F P - 7.2171001E-02 1.0000000 -END - -basis "Ne_ma-tzvpp" SPHERICAL -Ne S - 4.5069464E+04 0.0002169 - 6.7559769E+03 0.0016813 - 1.5376503E+03 0.0087356 - 4.3551698E+02 0.0353613 - 1.4228656E+02 0.1132152 - 5.1692154E+01 0.2665465 -Ne S - 2.0315870E+01 0.3963196 - 8.2021943E+00 0.2558281 -Ne S - 1.9681276E+00 1.0000000 -Ne S - 7.7904756E-01 1.0000000 -Ne S - 3.0229502E-01 1.0000000 -Ne P - 9.9782996E+01 0.0065569 - 2.3176124E+01 0.0458880 - 7.1163946E+00 0.1733129 - 2.4418711E+00 0.3647527 -Ne P - 8.3389606E-01 1.0000000 -Ne P - 2.6607311E-01 1.0000000 -Ne D - 4.0140000E+00 1.0000000 -Ne D - 1.0960000E+00 1.0000000 -Ne F - 2.5440000E+00 1.0000000 -Ne S - 1.0076501E-01 1.0000000 -Ne P - 8.8691038E-02 1.0000000 -END - -basis "Na_ma-tzvpp" SPHERICAL -Na S - 2.6041110E+04 0.0006181 - 3.9061269E+03 0.0047749 - 8.8897455E+02 0.0244717 - 2.5145498E+02 0.0947554 - 8.1650144E+01 0.2686750 - 2.8904158E+01 0.4792548 - 1.0625783E+01 0.3324859 -Na S - 5.3769410E+01 0.0195277 - 1.6308243E+01 0.0926480 - 2.3730384E+00 -0.3993867 -Na S - 9.5730773E-01 1.6428595 - 4.0806461E-01 0.5569260 -Na S - 4.9967582E-02 1.0000000 -Na S - 1.9268616E-02 1.0000000 -Na P - 1.3807980E+02 0.0057952 - 3.2232700E+01 0.0416208 - 9.9816075E+00 0.1628192 - 3.4822034E+00 0.3601178 - 1.2299135E+00 0.4485898 -Na P - 4.1743959E-01 1.0000000 -Na P - 3.0000000E-02 1.0000000 -Na P - 9.1000000E-02 1.0000000 -Na D - 2.6090000E+00 1.0000000 -Na D - 4.3000000E-01 1.0000000 -Na D - 1.0000000E-01 1.0000000 -Na S - 6.4228721E-03 1.0000000 -Na P - 1.0000000E-02 1.0000000 -END - -basis "Mg_ma-tzvpp" SPHERICAL -Mg S - 3.1438350E+04 0.0006091 - 4.7155153E+03 0.0047066 - 1.0731629E+03 0.0241358 - 3.0357239E+02 0.0936290 - 9.8626251E+01 0.2664674 - 3.4943808E+01 0.4789093 - 1.2859785E+01 0.3369849 -Mg S - 6.4876913E+01 0.0191809 - 1.9725521E+01 0.0909137 - 2.8951804E+00 -0.3956376 -Mg S - 1.1960455E+00 1.6827603 - 5.4329451E-01 0.5214109 -Mg S - 1.0099104E-01 1.0000000 -Mg S - 3.6865728E-02 1.0000000 -Mg P - 1.7987190E+02 0.0053800 - 4.2120069E+01 0.0393180 - 1.3120503E+01 0.1574013 - 4.6257504E+00 0.3591909 - 1.6695211E+00 0.4553338 -Mg P - 5.8551012E-01 1.0000000 -Mg P - 1.8914796E-01 1.0000000 -Mg P - 5.3768755E-02 1.0000000 -Mg D - 3.4440000E+00 1.0000000 -Mg D - 2.9000000E-01 1.0000000 -Mg D - 7.0000000E-02 1.0000000 -Mg S - 1.2288576E-02 1.0000000 -Mg P - 1.7922918E-02 1.0000000 -END - -basis "Al_ma-tzvpp" SPHERICAL -Al S - 3.7792551E+04 0.0005705 - 5.6680682E+03 0.0044093 - 1.2898583E+03 0.0226310 - 3.6486596E+02 0.0880256 - 1.1857632E+02 0.2522370 - 4.2024868E+01 0.4596055 - 1.5499502E+01 0.3327789 -Al S - 7.5208027E+01 0.0192506 - 2.3031409E+01 0.0879067 - 3.6348798E+00 -0.3424670 -Al S - 1.6065050E+00 1.5106266 - 7.6103395E-01 0.5807102 -Al S - 1.6556709E-01 1.0000000 -Al S - 6.0041577E-02 1.0000000 -Al P - 4.5252303E+02 0.0023111 - 1.0708195E+02 0.0185686 - 3.4131021E+01 0.0872162 - 1.2587037E+01 0.2690210 - 4.9811920E+00 0.5212832 -Al P - 2.0070351E+00 1.0000000 -Al P - 8.0083714E-01 1.0000000 -Al P - 2.0178927E-01 1.0000000 -Al P - 5.7895550E-02 1.0000000 -Al D - 1.5700000E+00 1.0000000 -Al D - 3.3300000E-01 1.0000000 -Al D - 1.1100000E-01 1.0000000 -Al F - 2.4400000E-01 1.0000000 -Al S - 2.0013859E-02 1.0000000 -Al P - 1.9298517E-02 1.0000000 -END - -basis "Si_ma-tzvpp" SPHERICAL -Si S - 4.4773358E+04 0.0005591 - 6.7171992E+03 0.0043206 - 1.5288960E+03 0.0221871 - 4.3254747E+02 0.0864892 - 1.4061505E+02 0.2493989 - 4.9857637E+01 0.4601720 - 1.8434975E+01 0.3425024 -Si S - 8.6533886E+01 0.0213001 - 2.6624607E+01 0.0946761 - 4.4953057E+00 -0.3261626 -Si S - 2.1035046E+00 1.3980804 - 1.0106095E+00 0.6386579 -Si S - 2.3701751E-01 1.0000000 -Si S - 8.5703405E-02 1.0000000 -Si P - 3.9447504E+02 0.0026286 - 9.3137683E+01 0.0205563 - 2.9519609E+01 0.0920703 - 1.0781664E+01 0.2556589 - 4.1626575E+00 0.4211171 -Si P - 1.6247973E+00 1.0000000 -Si P - 5.4306660E-01 1.0000000 -Si P - 2.0582074E-01 1.0000000 -Si P - 7.0053487E-02 1.0000000 -Si D - 2.3030000E+00 1.0000000 -Si D - 4.7600000E-01 1.0000000 -Si D - 1.6000000E-01 1.0000000 -Si F - 3.3600000E-01 1.0000000 -Si S - 2.8567802E-02 1.0000000 -Si P - 2.3351162E-02 1.0000000 -END - -basis "P_ma-tzvpp" SPHERICAL -P S - 5.2426999E+04 0.0005521 - 7.8632661E+03 0.0042679 - 1.7895227E+03 0.0219315 - 5.0627300E+02 0.0856672 - 1.6460699E+02 0.2484069 - 5.8391919E+01 0.4633675 - 2.1643663E+01 0.3535056 -P S - 9.9013838E+01 0.0218957 - 3.0550440E+01 0.0956505 - 5.4537088E+00 -0.2945427 -P S - 2.6503363E+00 1.3294381 - 1.2726689E+00 0.6610940 -P S - 3.1645005E-01 1.0000000 -P S - 1.1417467E-01 1.0000000 -P P - 4.7227219E+02 0.0025711 - 1.1158883E+02 0.0202503 - 3.5445936E+01 0.0915807 - 1.2990777E+01 0.2574945 - 5.0486222E+00 0.4286290 -P P - 1.9934050E+00 1.0000000 -P P - 6.6527284E-01 1.0000000 -P P - 2.5516832E-01 1.0000000 -P P - 9.0357762E-02 1.0000000 -P D - 3.1200000E+00 1.0000000 -P D - 6.4800000E-01 1.0000000 -P D - 2.1800000E-01 1.0000000 -P F - 4.5200000E-01 1.0000000 -P S - 3.8058223E-02 1.0000000 -P P - 3.0119254E-02 1.0000000 -END - -basis "S_ma-tzvpp" SPHERICAL -S S - 6.0700928E+04 0.0005470 - 9.1026107E+03 0.0042297 - 2.0714166E+03 0.0217478 - 5.8602477E+02 0.0851001 - 1.9055395E+02 0.2479913 - 6.7630384E+01 0.4670364 - 2.5127307E+01 0.3643459 -S S - 1.1257463E+02 0.0216700 - 3.4795554E+01 0.0936023 - 6.5115556E+00 -0.2606800 -S S - 3.2399032E+00 1.2842089 - 1.5477161E+00 0.6603642 -S S - 4.0541030E-01 1.0000000 -S S - 1.4550651E-01 1.0000000 -S P - 5.6436716E+02 0.0024797 - 1.3342624E+02 0.0196779 - 4.2468271E+01 0.0899800 - 1.5616528E+01 0.2570588 - 6.1093988E+00 0.4351517 -S P - 2.4404160E+00 1.0000000 -S P - 8.3882201E-01 1.0000000 -S P - 3.1288747E-01 1.0000000 -S P - 1.0770109E-01 1.0000000 -S D - 3.7560000E+00 1.0000000 -S D - 8.1200000E-01 1.0000000 -S D - 2.7300000E-01 1.0000000 -S F - 5.5700000E-01 1.0000000 -S S - 4.8502170E-02 1.0000000 -S P - 3.5900363E-02 1.0000000 -END - -basis "Cl_ma-tzvpp" SPHERICAL -Cl S - 6.9507991E+04 0.0005431 - 1.0426157E+04 0.0041990 - 2.3732334E+03 0.0215921 - 6.7156420E+02 0.0845989 - 2.1842000E+02 0.2475725 - 7.7572250E+01 0.4701693 - 2.8888815E+01 0.3743637 -Cl S - 1.2710527E+02 0.0251822 - 3.9339583E+01 0.1078611 - 7.6740680E+00 -0.2740882 -Cl S - 3.8745628E+00 1.3213875 - 1.8385833E+00 0.6863696 -Cl S - 5.0229058E-01 1.0000000 -Cl S - 1.7962723E-01 1.0000000 -Cl P - 6.6650423E+02 0.0023633 - 1.5764242E+02 0.0188793 - 5.0262521E+01 0.0872063 - 1.8536078E+01 0.2528561 - 7.2940533E+00 0.4350715 -Cl P - 2.9433249E+00 1.0000000 -Cl P - 1.0404971E+00 1.0000000 -Cl P - 3.8456415E-01 1.0000000 -Cl P - 1.3069643E-01 1.0000000 -Cl D - 4.6100000E+00 1.0000000 -Cl D - 1.0110000E+00 1.0000000 -Cl D - 3.3900000E-01 1.0000000 -Cl F - 7.0600000E-01 1.0000000 -Cl S - 5.9875745E-02 1.0000000 -Cl P - 4.3565476E-02 1.0000000 -END - -basis "Ar_ma-tzvpp" SPHERICAL -Ar S - 7.9111423E+04 0.0005103 - 1.1864746E+04 0.0039463 - 2.7001643E+03 0.0203071 - 7.6395943E+02 0.0796918 - 2.4845151E+02 0.2342062 - 8.8283581E+01 0.4483385 - 3.2948607E+01 0.3640817 -Ar S - 1.4255358E+02 0.0263874 - 4.4163688E+01 0.1122643 - 8.9524995E+00 -0.2617892 -Ar S - 4.5546921E+00 1.3002485 - 2.1444079E+00 0.6719724 -Ar S - 6.0708777E-01 1.0000000 -Ar S - 2.1651432E-01 1.0000000 -Ar P - 7.7677542E+02 0.0022028 - 1.8380107E+02 0.0176942 - 5.8694003E+01 0.0824313 - 2.1701592E+01 0.2420728 - 8.5821490E+00 0.4226356 -Ar P - 3.4922679E+00 1.0000000 -Ar P - 1.2637427E+00 1.0000000 -Ar P - 4.6607870E-01 1.0000000 -Ar P - 1.5766003E-01 1.0000000 -Ar D - 5.5510000E+00 1.0000000 -Ar D - 1.2350000E+00 1.0000000 -Ar D - 4.1200000E-01 1.0000000 -Ar F - 8.9000000E-01 1.0000000 -Ar S - 7.2171440E-02 1.0000000 -Ar P - 5.2553343E-02 1.0000000 -END - -basis "K_ma-tzvpp" SPHERICAL -K S - 1.5397618E+05 0.0002366 - 2.3082498E+04 0.0018343 - 5.2532345E+03 0.0095311 - 1.4869550E+03 0.0386384 - 4.8406334E+02 0.1248077 - 1.7356654E+02 0.2927886 - 6.7116381E+01 0.4063343 - 2.6339502E+01 0.2007722 -K S - 1.7287694E+02 -0.0242010 - 5.3058649E+01 -0.1155310 - 7.9212754E+00 0.5745555 - 3.2108880E+00 0.5702319 -K S - 4.5662071E+00 -0.2261576 - 7.0209907E-01 0.7552839 -K S - 2.8258943E-01 1.0000000 -K S - 3.5805825E-02 1.0000000 -K S - 1.5819213E-02 1.0000000 -K P - 7.2818450E+02 0.0026151 - 1.7213265E+02 0.0206736 - 5.4829847E+01 0.0932056 - 2.0166266E+01 0.2543652 - 7.8610729E+00 0.3913113 - 3.1105213E+00 0.2248135 -K P - 1.1757337E+01 -0.0257773 - 1.5139617E+00 0.5735943 - 5.8328592E-01 1.0798320 -K P - 2.1570478E-01 1.0000000 -K P - 4.1737000E-02 1.0000000 -K D - 9.3000000E-01 1.0000000 -K D - 1.8000000E-01 1.0000000 -K D - 5.4000000E-02 1.0000000 -K S - 5.2730711E-03 1.0000000 -K P - 1.3912333E-02 1.0000000 -END - -basis "Ca_ma-tzvpp" SPHERICAL -Ca S - 1.7251733E+05 0.0002332 - 2.5861519E+04 0.0018077 - 5.8856619E+03 0.0093944 - 1.6659730E+03 0.0381084 - 5.4236718E+02 0.1233120 - 1.9457803E+02 0.2900447 - 7.5303598E+01 0.4058715 - 2.9574063E+01 0.2039841 -Ca S - 1.9120075E+02 -0.0244198 - 5.8840300E+01 -0.1154703 - 8.9642541E+00 0.5635664 - 3.6856961E+00 0.5670968 -Ca S - 5.2464290E+00 -0.2282533 - 8.4862622E-01 0.7262522 -Ca S - 3.6743301E-01 1.0000000 -Ca S - 6.6821583E-02 1.0000000 -Ca S - 2.6759730E-02 1.0000000 -Ca P - 8.3697262E+02 0.0025258 - 1.9793040E+02 0.0200765 - 6.3135558E+01 0.0913030 - 2.3282687E+01 0.2524703 - 9.1176445E+00 0.3942633 - 3.6336120E+00 0.2301156 -Ca P - 1.3494163E+01 -0.0264950 - 1.8139260E+00 0.5508811 - 7.1981826E-01 1.0280617 -Ca P - 2.7629577E-01 1.0000000 -Ca P - 7.4979000E-02 1.0000000 -Ca P - 2.6927000E-02 1.0000000 -Ca D - 5.4979094E+00 0.0737700 - 1.3177128E+00 0.2605285 -Ca D - 3.2188683E-01 1.0000000 -Ca D - 7.0528615E-02 1.0000000 -Ca S - 8.9199101E-03 1.0000000 -Ca P - 8.9756667E-03 1.0000000 -END - -basis "Sc_ma-tzvpp" SPHERICAL -Sc S - 1.9161292E+05 0.0002308 - 2.8723850E+04 0.0017890 - 6.5370116E+03 0.0092990 - 1.8503097E+03 0.0377394 - 6.0238855E+02 0.1222715 - 2.1617325E+02 0.2881482 - 8.3712518E+01 0.4051754 - 3.2908707E+01 0.2056602 -Sc S - 2.1134393E+02 -0.0245280 - 6.5128920E+01 -0.1157016 - 1.0034312E+01 0.5599528 - 4.1596885E+00 0.5608777 -Sc S - 6.0009042E+00 -0.2284049 - 9.8255784E-01 0.7194897 -Sc S - 4.2483193E-01 1.0000000 -Sc S - 7.7185462E-02 1.0000000 -Sc S - 3.0147220E-02 1.0000000 -Sc P - 9.4734123E+02 0.0024737 - 2.2409700E+02 0.0197430 - 7.1560335E+01 0.0903571 - 2.6444824E+01 0.2520160 - 1.0393798E+01 0.3967554 - 4.1606305E+00 0.2320862 -Sc P - 1.5565737E+01 -0.0271294 - 2.1121545E+00 0.5510926 - 8.4184709E-01 1.0090636 -Sc P - 3.2297543E-01 1.0000000 -Sc P - 1.2390000E-01 1.0000000 -Sc P - 4.7530000E-02 1.0000000 -Sc D - 3.0989391E+01 0.0119028 - 8.6905465E+00 0.0676559 - 2.9520256E+00 0.2133254 - 1.0761911E+00 0.3839108 -Sc D - 3.8338915E-01 1.0000000 -Sc D - 1.2534686E-01 1.0000000 -Sc D - 4.1000000E-02 1.0000000 -Sc F - 4.4200000E-01 1.0000000 -Sc F - 1.1000000E-01 1.0000000 -Sc G - 2.4700000E-01 1.0000000 -Sc S - 1.0049073E-02 1.0000000 -Sc P - 1.5843333E-02 1.0000000 -END - -basis "Ti_ma-tzvpp" SPHERICAL -Ti S - 2.1157569E+05 0.0002332 - 3.1714945E+04 0.0018080 - 7.2175477E+03 0.0093984 - 2.0429394E+03 0.0381569 - 6.6512896E+02 0.1237476 - 2.3874942E+02 0.2920855 - 9.2508691E+01 0.4122680 - 3.6403919E+01 0.2109053 -Ti S - 2.3272625E+02 -0.0249201 - 7.1791210E+01 -0.1174649 - 1.1158535E+01 0.5650334 - 4.6548135E+00 0.5621110 -Ti S - 6.8034629E+00 -0.2301143 - 1.1201076E+00 0.7210319 -Ti S - 4.8080119E-01 1.0000000 -Ti S - 8.5157275E-02 1.0000000 -Ti S - 3.2657477E-02 1.0000000 -Ti P - 1.0631475E+03 0.0024691 - 2.5156507E+02 0.0197733 - 8.0408555E+01 0.0909880 - 2.9768193E+01 0.2555990 - 1.1736831E+01 0.4048939 - 4.7142375E+00 0.2369340 -Ti P - 1.7796804E+01 -0.0278786 - 2.4272699E+00 0.5567291 - 9.6823446E-01 1.0055447 -Ti P - 3.7056694E-01 1.0000000 -Ti P - 1.4180000E-01 1.0000000 -Ti P - 5.4270000E-02 1.0000000 -Ti D - 3.7713385E+01 0.0115138 - 1.0692931E+01 0.0672463 - 3.6728447E+00 0.2148421 - 1.3588590E+00 0.3889089 -Ti D - 4.9213295E-01 1.0000000 -Ti D - 1.6330521E-01 1.0000000 -Ti D - 5.4000000E-02 1.0000000 -Ti F - 2.5390000E-01 1.0000000 -Ti F - 1.0750000E+00 1.0000000 -Ti G - 6.3400000E-01 1.0000000 -Ti S - 1.0885826E-02 1.0000000 -Ti P - 1.8090000E-02 1.0000000 -END - -basis "V_ma-tzvpp" SPHERICAL -V S - 2.3234065E+05 0.0002307 - 3.4828841E+04 0.0017888 - 7.9265449E+03 0.0092992 - 2.2437733E+03 0.0377615 - 7.3059323E+02 0.1225591 - 2.6232220E+02 0.2896351 - 1.0170404E+02 0.4100470 - 4.0064785E+01 0.2111361 -V S - 2.5524015E+02 -0.0244581 - 7.8804647E+01 -0.1152721 - 1.2340599E+01 0.5517475 - 5.1742019E+00 0.5450453 -V S - 7.6513894E+00 -0.2296764 - 1.2639760E+00 0.7168377 -V S - 5.3861762E-01 1.0000000 -V S - 9.2719296E-02 1.0000000 -V S - 3.4998055E-02 1.0000000 -V P - 1.1842369E+03 0.0024450 - 2.8023075E+02 0.0196435 - 8.9643627E+01 0.0907969 - 3.3242411E+01 0.2565077 - 1.3144514E+01 0.4081539 - 5.2948534E+00 0.2386038 -V P - 2.0175587E+01 -0.0282415 - 2.7605865E+00 0.5557464 - 1.1008901E+00 0.9931992 -V P - 4.2013311E-01 1.0000000 -V P - 1.6030000E-01 1.0000000 -V P - 6.1190000E-02 1.0000000 -V D - 4.3861135E+01 0.0114872 - 1.2516022E+01 0.0682472 - 4.3313855E+00 0.2183778 - 1.6138856E+00 0.3924521 -V D - 5.8749574E-01 1.0000000 -V D - 1.9515723E-01 1.0000000 -V D - 6.5000000E-02 1.0000000 -V F - 1.7080000E+00 1.0000000 -V F - 3.9800000E-01 1.0000000 -V G - 1.0090000E+00 1.0000000 -V S - 1.1666018E-02 1.0000000 -V P - 2.0396667E-02 1.0000000 -END - -basis "Cr_ma-tzvpp" SPHERICAL -Cr S - 2.5447781E+05 0.0002339 - 3.8131797E+04 0.0018143 - 8.6752931E+03 0.0094364 - 2.4550100E+03 0.0383436 - 7.9916218E+02 0.1245919 - 2.8690021E+02 0.2948970 - 1.1125413E+02 0.4184615 - 4.3864153E+01 0.2163376 -Cr S - 2.7932669E+02 -0.0234509 - 8.6274732E+01 -0.1108037 - 1.3555756E+01 0.5302897 - 5.6978113E+00 0.5160352 -Cr S - 8.5636583E+00 -0.3810955 - 1.3988297E+00 1.1991591 -Cr S - 5.7288171E-01 1.0000000 -Cr S - 9.0096171E-02 1.0000000 -Cr S - 3.4125885E-02 1.0000000 -Cr P - 1.3064399E+03 0.0024277 - 3.0925311E+02 0.0195440 - 9.8996274E+01 0.0906518 - 3.6756916E+01 0.2569928 - 1.4566657E+01 0.4093550 - 5.8739937E+00 0.2372939 -Cr P - 2.2891000E+01 -0.0281660 - 3.0855002E+00 0.5603412 - 1.2132329E+00 0.9811902 -Cr P - 4.4931681E-01 1.0000000 -Cr P - 1.6640000E-01 1.0000000 -Cr P - 6.1630000E-02 1.0000000 -Cr D - 4.3720074E+01 0.0136230 - 1.2391243E+01 0.0789352 - 4.2639442E+00 0.2383384 - 1.5525222E+00 0.3952685 -Cr D - 5.3761929E-01 1.0000000 -Cr D - 1.6493173E-01 1.0000000 -Cr D - 5.1000000E-02 1.0000000 -Cr F - 2.3410000E+00 1.0000000 -Cr F - 5.4200000E-01 1.0000000 -Cr G - 1.3820000E+00 1.0000000 -Cr S - 1.1375295E-02 1.0000000 -Cr P - 2.0543333E-02 1.0000000 -END - -basis "Mn_ma-tzvpp" SPHERICAL -Mn S - 2.7718500E+05 0.0002284 - 4.1550770E+04 0.0017708 - 9.4559700E+03 0.0092077 - 2.6765206E+03 0.0374160 - 8.7146688E+02 0.1216486 - 3.1298306E+02 0.2882439 - 1.2144454E+02 0.4104160 - 4.7922599E+01 0.2137238 -Mn S - 3.0366723E+02 -0.0245899 - 9.3881403E+01 -0.1160261 - 1.4879421E+01 0.5511206 - 6.2865201E+00 0.5370756 -Mn S - 9.4858591E+00 -0.2288926 - 1.5698706E+00 0.7119617 -Mn S - 6.5903214E-01 1.0000000 -Mn S - 1.0686292E-01 1.0000000 -Mn S - 3.9267435E-02 1.0000000 -Mn P - 1.4447978E+03 0.0023994 - 3.4206551E+02 0.0193693 - 1.0958401E+02 0.0902361 - 4.0747988E+01 0.2574547 - 1.6188627E+01 0.4127235 - 6.5484506E+00 0.2408770 -Mn P - 2.5357086E+01 -0.0287072 - 3.4830169E+00 0.5520810 - 1.3858801E+00 0.9722690 -Mn P - 5.2555095E-01 1.0000000 -Mn P - 1.9930000E-01 1.0000000 -Mn P - 7.5570000E-02 1.0000000 -Mn D - 5.6563189E+01 0.0115432 - 1.6278735E+01 0.0702998 - 5.6964274E+00 0.2245077 - 2.1411148E+00 0.3970307 -Mn D - 7.8291802E-01 1.0000000 -Mn D - 2.5952311E-01 1.0000000 -Mn D - 8.6000000E-02 1.0000000 -Mn F - 2.9750000E+00 1.0000000 -Mn F - 7.2000000E-01 1.0000000 -Mn G - 1.7550000E+00 1.0000000 -Mn S - 1.3089145E-02 1.0000000 -Mn P - 2.5190000E-02 1.0000000 -END - -basis "Fe_ma-tzvpp" SPHERICAL -Fe S - 3.0078485E+05 0.0002281 - 4.5088971E+04 0.0017682 - 1.0262516E+04 0.0091927 - 2.9052897E+03 0.0373555 - 9.4611487E+02 0.1215111 - 3.3987833E+02 0.2881888 - 1.3194426E+02 0.4112661 - 5.2111494E+01 0.2151858 -Fe S - 3.2948839E+02 -0.0247452 - 1.0192333E+02 -0.1168309 - 1.6240463E+01 0.5529362 - 6.8840676E+00 0.5360164 -Fe S - 1.0470694E+01 -0.2291271 - 1.7360040E+00 0.7115932 -Fe S - 7.2577289E-01 1.0000000 -Fe S - 1.1595528E-01 1.0000000 -Fe S - 4.1968228E-02 1.0000000 -Fe P - 1.5853960E+03 0.0023794 - 3.7538006E+02 0.0192532 - 1.2031817E+02 0.0900218 - 4.4788749E+01 0.2579817 - 1.7829279E+01 0.4149265 - 7.2247154E+00 0.2420747 -Fe P - 2.8143220E+01 -0.0290418 - 3.8743241E+00 0.5531226 - 1.5410752E+00 0.9677114 -Fe P - 5.8285615E-01 1.0000000 -Fe P - 2.2040000E-01 1.0000000 -Fe P - 8.3380000E-02 1.0000000 -Fe D - 6.1996675E+01 0.0119720 - 1.7873733E+01 0.0732101 - 6.2744783E+00 0.2310309 - 2.3552337E+00 0.3991071 -Fe D - 8.5432240E-01 1.0000000 -Fe D - 2.7869254E-01 1.0000000 -Fe D - 9.1000000E-02 1.0000000 -Fe F - 3.4650000E+00 1.0000000 -Fe F - 8.4300000E-01 1.0000000 -Fe G - 2.1280000E+00 1.0000000 -Fe S - 1.3989409E-02 1.0000000 -Fe P - 2.7793333E-02 1.0000000 -END - -basis "Co_ma-tzvpp" SPHERICAL -Co S - 3.2581702E+05 0.0002257 - 4.8839636E+04 0.0017499 - 1.1114937E+04 0.0091003 - 3.1461604E+03 0.0369963 - 1.0244378E+03 0.1204427 - 3.6802509E+02 0.2859873 - 1.4291229E+02 0.4090831 - 5.6482649E+01 0.2150015 -Co S - 3.5640298E+02 -0.0247671 - 1.1031165E+02 -0.1170214 - 1.7659635E+01 0.5521552 - 7.5059030E+00 0.5324688 -Co S - 1.1501807E+01 -0.2294247 - 1.9081995E+00 0.7118093 -Co S - 7.9396697E-01 1.0000000 -Co S - 1.2444449E-01 1.0000000 -Co S - 4.4444645E-02 1.0000000 -Co P - 1.7311369E+03 0.0023906 - 4.0991750E+02 0.0193830 - 1.3145649E+02 0.0909054 - 4.8987440E+01 0.2614668 - 1.9537079E+01 0.4215726 - 7.9287282E+00 0.2457181 -Co P - 3.1076018E+01 -0.0294381 - 4.2835181E+00 0.5561557 - 1.7022922E+00 0.9677220 -Co P - 6.4202909E-01 1.0000000 -Co P - 2.4210000E-01 1.0000000 -Co P - 9.1320000E-02 1.0000000 -Co D - 6.8140745E+01 0.0119838 - 1.9685241E+01 0.0736885 - 6.9322129E+00 0.2308550 - 2.6025126E+00 0.3928106 -Co D - 9.4016837E-01 1.0000000 -Co D - 3.0381458E-01 1.0000000 -Co D - 9.8000000E-02 1.0000000 -Co F - 3.9550000E+00 1.0000000 -Co F - 9.6500000E-01 1.0000000 -Co G - 2.5000000E+00 1.0000000 -Co S - 1.4814882E-02 1.0000000 -Co P - 3.0440000E-02 1.0000000 -END - -basis "Ni_ma-tzvpp" SPHERICAL -Ni S - 3.5153573E+05 0.0002253 - 5.2695809E+04 0.0017469 - 1.1992468E+04 0.0090850 - 3.3945777E+03 0.0369407 - 1.1053595E+03 0.1203282 - 3.9714678E+02 0.2859672 - 1.5427543E+02 0.4098302 - 6.1018724E+01 0.2162064 -Ni S - 3.8445560E+02 -0.0246513 - 1.1904879E+02 -0.1165851 - 1.9137012E+01 0.5486413 - 8.1526719E+00 0.5264005 -Ni S - 1.2579409E+01 -0.2279788 - 2.0870866E+00 0.7070374 -Ni S - 8.6432569E-01 1.0000000 -Ni S - 1.3283169E-01 1.0000000 -Ni S - 4.6845328E-02 1.0000000 -Ni P - 1.8830907E+03 0.0023748 - 4.4595155E+02 0.0192895 - 1.4308431E+02 0.0907182 - 5.3372921E+01 0.2618141 - 2.1321919E+01 0.4230915 - 8.6643562E+00 0.2464169 -Ni P - 3.4144255E+01 -0.0296771 - 4.7122456E+00 0.5561682 - 1.8709232E+00 0.9635777 -Ni P - 7.0370016E-01 1.0000000 -Ni P - 2.6460000E-01 1.0000000 -Ni P - 9.9550000E-02 1.0000000 -Ni D - 7.4591603E+01 0.0120775 - 2.1590633E+01 0.0746373 - 7.6246143E+00 0.2323678 - 2.8632207E+00 0.3904265 -Ni D - 1.0311063E+00 1.0000000 -Ni D - 3.3060761E-01 1.0000000 -Ni D - 1.0600000E-01 1.0000000 -Ni F - 4.4460000E+00 1.0000000 -Ni F - 1.0870000E+00 1.0000000 -Ni G - 2.8720000E+00 1.0000000 -Ni S - 1.5615109E-02 1.0000000 -Ni P - 3.3183333E-02 1.0000000 -END - -basis "Cu_ma-tzvpp" SPHERICAL -Cu S - 3.7751880E+05 0.0002281 - 5.6589984E+04 0.0017688 - 1.2878712E+04 0.0091993 - 3.6453752E+03 0.0374110 - 1.1870073E+03 0.1218987 - 4.2646422E+02 0.2898390 - 1.6570660E+02 0.4153187 - 6.5598943E+01 0.2190580 -Cu S - 4.1441266E+02 -0.0246825 - 1.2832056E+02 -0.1171683 - 2.0622090E+01 0.5530132 - 8.7821226E+00 0.5224272 -Cu S - 1.3741372E+01 -0.2273606 - 2.2431247E+00 0.7176121 -Cu S - 8.9370549E-01 1.0000000 -Cu S - 1.0836700E-01 1.0000000 -Cu S - 3.8806178E-02 1.0000000 -Cu P - 2.0347597E+03 0.0023525 - 4.8190468E+02 0.0191341 - 1.5467483E+02 0.0901711 - 5.7740577E+01 0.2606328 - 2.3099053E+01 0.4209349 - 9.3882479E+00 0.2434462 -Cu P - 3.7596171E+01 -0.0289911 - 5.1240691E+00 0.5491908 - 2.0119996E+00 0.9379333 -Cu P - 7.3860686E-01 1.0000000 -Cu P - 2.7110000E-01 1.0000000 -Cu P - 9.9540000E-02 1.0000000 -Cu D - 7.4129461E+01 0.0143632 - 2.1359843E+01 0.0866282 - 7.4995241E+00 0.2563143 - 2.7601394E+00 0.4037406 -Cu D - 9.5362061E-01 1.0000000 -Cu D - 2.8420863E-01 1.0000000 -Cu D - 8.5000000E-02 1.0000000 -Cu F - 1.2090000E+00 1.0000000 -Cu F - 4.9360000E+00 1.0000000 -Cu G - 3.2450000E+00 1.0000000 -Cu S - 1.2935393E-02 1.0000000 -Cu P - 3.3180000E-02 1.0000000 -END - -basis "Zn_ma-tzvpp" SPHERICAL -Zn S - 4.0592431E+05 0.0002244 - 6.0846956E+04 0.0017402 - 1.3847343E+04 0.0090513 - 3.9196159E+03 0.0368173 - 1.2763594E+03 0.1200485 - 4.5867254E+02 0.2857606 - 1.7828725E+02 0.4108746 - 7.0612193E+01 0.2181696 -Zn S - 4.4388078E+02 -0.0249343 - 1.3755875E+02 -0.1181796 - 2.2268083E+01 0.5536732 - 9.5217311E+00 0.5262893 -Zn S - 1.4874114E+01 -0.2292996 - 2.4647518E+00 0.7113548 -Zn S - 1.0113272E+00 1.0000000 -Zn S - 1.4919852E-01 1.0000000 -Zn S - 5.1441873E-02 1.0000000 -Zn P - 2.2053509E+03 0.0023356 - 5.2235301E+02 0.0190310 - 1.6773056E+02 0.0899558 - 6.2670045E+01 0.2611325 - 2.5109749E+01 0.4234845 - 1.0225143E+01 0.2461893 -Zn P - 4.0713443E+01 -0.0300297 - 5.6247091E+00 0.5557525 - 2.2279949E+00 0.9558101 -Zn P - 8.3354742E-01 1.0000000 -Zn P - 1.6245500E-01 1.0000000 -Zn P - 4.7769000E-02 1.0000000 -Zn D - 8.8554315E+01 0.0127282 - 2.5721526E+01 0.0793945 - 9.1278368E+00 0.2449151 - 3.4312364E+00 0.4039053 -Zn D - 1.2308921E+00 1.0000000 -Zn D - 3.9031845E-01 1.0000000 -Zn D - 1.2400000E-01 1.0000000 -Zn F - 1.4330000E+00 1.0000000 -Zn F - 5.6940000E+00 1.0000000 -Zn G - 3.6170000E+00 1.0000000 -Zn S - 1.7147291E-02 1.0000000 -Zn P - 1.5923000E-02 1.0000000 -END - -basis "Ga_ma-tzvpp" SPHERICAL -Ga S - 4.3554866E+05 0.0002365 - 6.5289589E+04 0.0018335 - 1.4858784E+04 0.0095372 - 4.2059735E+03 0.0388034 - 1.3696416E+03 0.1266160 - 4.9230349E+02 0.3017531 - 1.9141923E+02 0.4354393 - 7.5840559E+01 0.2328236 -Ga S - 4.7430811E+02 -0.0267437 - 1.4710298E+02 -0.1265466 - 2.3982599E+01 0.5884035 - 1.0298230E+01 0.5632427 -Ga S - 1.6050381E+01 -0.2451644 - 2.6988469E+00 0.7457805 -Ga S - 1.1428589E+00 1.0000000 -Ga S - 2.0217652E-01 1.0000000 -Ga S - 7.1980152E-02 1.0000000 -Ga P - 2.4320171E+03 0.0022434 - 5.7612050E+02 0.0183423 - 1.8511584E+02 0.0872797 - 6.9246573E+01 0.2568487 - 2.7818108E+01 0.4239838 - 1.1420230E+01 0.2570134 -Ga P - 4.2819662E+01 -0.0193265 - 6.3885901E+00 0.3157139 - 2.6698993E+00 0.5761779 -Ga P - 1.0781784E+00 1.0000000 -Ga P - 2.2796559E-01 1.0000000 -Ga P - 6.2836235E-02 1.0000000 -Ga D - 1.0392332E+02 0.0114646 - 3.0371094E+01 0.0736257 - 1.0872078E+01 0.2350511 - 4.1549138E+00 0.4031856 - 1.5345659E+00 0.4082475 -Ga D - 5.1114264E-01 1.0000000 -Ga D - 3.0622000E-01 1.0000000 -Ga D - 1.1391309E-01 1.0000000 -Ga F - 3.0996095E-01 1.0000000 -Ga S - 2.3993384E-02 1.0000000 -Ga P - 2.0945412E-02 1.0000000 -END - -basis "Ge_ma-tzvpp" SPHERICAL -Ge S - 4.6611501E+05 0.0002249 - 6.9875421E+04 0.0017435 - 1.5903277E+04 0.0090691 - 4.5018233E+03 0.0369062 - 1.4660571E+03 0.1205017 - 5.2707842E+02 0.2874864 - 2.0500395E+02 0.4162232 - 8.1251596E+01 0.2239785 -Ge S - 5.0574661E+02 -0.0251846 - 1.5696594E+02 -0.1189893 - 2.5761448E+01 0.5493014 - 1.1106655E+01 0.5293931 -Ge S - 1.7272059E+01 -0.2285460 - 2.9438289E+00 0.6837793 -Ge S - 1.2839165E+00 1.0000000 -Ge S - 2.5873337E-01 1.0000000 -Ge S - 9.3524913E-02 1.0000000 -Ge P - 2.6339346E+03 0.0022144 - 6.2400162E+02 0.0181409 - 2.0058528E+02 0.0866322 - 7.5097082E+01 0.2564902 - 3.0214388E+01 0.4265861 - 1.2440088E+01 0.2620053 -Ge P - 4.5981316E+01 -0.0203218 - 6.9945654E+00 0.3201374 - 2.9686001E+00 0.5905101 -Ge P - 1.2320988E+00 1.0000000 -Ge P - 2.8981615E-01 1.0000000 -Ge P - 8.5564606E-02 1.0000000 -Ge D - 1.1944888E+02 0.0105865 - 3.5062915E+01 0.0696013 - 1.2636925E+01 0.2280704 - 4.8888673E+00 0.4030107 - 1.8453195E+00 0.4130485 -Ge D - 6.3571159E-01 1.0000000 -Ge D - 3.5492132E-01 1.0000000 -Ge D - 1.3155709E-01 1.0000000 -Ge F - 3.6210645E-01 1.0000000 -Ge S - 3.1174971E-02 1.0000000 -Ge P - 2.8521535E-02 1.0000000 -END - -basis "As_ma-tzvpp" SPHERICAL -As S - 4.9803242E+05 0.0002274 - 7.4656869E+04 0.0017633 - 1.6990960E+04 0.0091728 - 4.8096200E+03 0.0373378 - 1.5662887E+03 0.1219954 - 5.6321360E+02 0.2913748 - 2.1911180E+02 0.4232635 - 8.6866061E+01 0.2292146 -As S - 5.3819512E+02 -0.0252542 - 1.6714850E+02 -0.1191546 - 2.7605517E+01 0.5462850 - 1.1947859E+01 0.5300152 -As S - 1.8538023E+01 -0.2347919 - 3.2018986E+00 0.6916705 -As S - 1.4356522E+00 1.0000000 -As S - 3.1837805E-01 1.0000000 -As S - 1.1622632E-01 1.0000000 -As P - 2.6789422E+03 0.0023319 - 6.3461766E+02 0.0190421 - 2.0393968E+02 0.0902297 - 7.6323890E+01 0.2616904 - 3.0664125E+01 0.4185717 - 1.2505057E+01 0.2344783 -As P - 4.9256230E+01 -0.0212355 - 7.7274891E+00 0.3047021 - 3.5410493E+00 0.5288837 - 1.6985586E+00 0.3727225 -As P - 7.6848071E-01 1.0000000 -As P - 3.0050823E-01 1.0000000 -As P - 9.8190639E-02 1.0000000 -As D - 1.3533289E+02 0.0099291 - 3.9860213E+01 0.0665688 - 1.4446428E+01 0.2227577 - 5.6432900E+00 0.4030922 - 2.1668189E+00 0.4167167 -As D - 7.6514971E-01 1.0000000 -As D - 4.2434653E-01 1.0000000 -As D - 1.6331527E-01 1.0000000 -As F - 4.3271941E-01 1.0000000 -As S - 3.8742107E-02 1.0000000 -As P - 3.2730213E-02 1.0000000 -END - -basis "Se_ma-tzvpp" SPHERICAL -Se S - 5.3107167E+05 0.0002411 - 7.9603044E+04 0.0018696 - 1.8115844E+04 0.0097272 - 5.1278923E+03 0.0396048 - 1.6699131E+03 0.1294886 - 6.0057535E+02 0.3095944 - 2.3370021E+02 0.4511577 - 9.2672444E+01 0.2457919 -Se S - 5.7157514E+02 -0.0268957 - 1.7763686E+02 -0.1267099 - 2.9517767E+01 0.5769900 - 1.2824400E+01 0.5636908 -Se S - 1.9848236E+01 -0.2513242 - 3.4744018E+00 0.7290542 -Se S - 1.5988911E+00 1.0000000 -Se S - 3.8333469E-01 1.0000000 -Se S - 1.4049742E-01 1.0000000 -Se P - 2.8153501E+03 0.0025569 - 6.6692558E+02 0.0208740 - 2.1434213E+02 0.0987721 - 8.0246688E+01 0.2847182 - 3.2251081E+01 0.4500358 - 1.3106433E+01 0.2441609 -Se P - 5.3366109E+01 -0.0215585 - 8.1827777E+00 0.3266231 - 3.6239946E+00 0.5774050 - 1.6341591E+00 0.3430132 -Se P - 5.8418320E-01 1.0000000 -Se P - 2.3966269E-01 1.0000000 -Se P - 8.8785135E-02 1.0000000 -Se D - 1.5182910E+02 0.0093970 - 4.4839993E+01 0.0640865 - 1.6329000E+01 0.2183424 - 6.4305058E+00 0.4031479 - 2.5048025E+00 0.4196649 -Se D - 9.0271148E-01 1.0000000 -Se D - 4.7683613E-01 1.0000000 -Se D - 1.8535160E-01 1.0000000 -Se F - 4.8866905E-01 1.0000000 -Se S - 4.6832475E-02 1.0000000 -Se P - 2.9595045E-02 1.0000000 -END - -basis "Br_ma-tzvpp" SPHERICAL -Br S - 5.6507325E+05 0.0002366 - 8.4701723E+04 0.0018348 - 1.9276272E+04 0.0095466 - 5.4564285E+03 0.0388771 - 1.7769504E+03 0.1271831 - 6.3919398E+02 0.3043766 - 2.4878824E+02 0.4449094 - 9.8678305E+01 0.2438164 -Br S - 6.0607825E+02 -0.0265272 - 1.8845598E+02 -0.1248458 - 3.1497145E+01 0.5646868 - 1.3736008E+01 0.5555527 -Br S - 2.1203213E+01 -0.2494092 - 3.7616420E+00 0.7121312 -Br S - 1.7735934E+00 1.0000000 -Br S - 4.5197414E-01 1.0000000 -Br S - 1.6613377E-01 1.0000000 -Br P - 3.0196956E+03 0.0024971 - 7.1535481E+02 0.0204193 - 2.2998329E+02 0.0968971 - 8.6167845E+01 0.2805390 - 3.4667871E+01 0.4460639 - 1.4113870E+01 0.2441007 -Br P - 5.7085653E+01 -0.0218560 - 8.8193846E+00 0.3270708 - 3.9340303E+00 0.5785523 - 1.7998830E+00 0.3357099 -Br P - 6.6899411E-01 1.0000000 -Br P - 2.7136238E-01 1.0000000 -Br P - 1.0083790E-01 1.0000000 -Br D - 1.6885370E+02 0.0089664 - 4.9977950E+01 0.0620621 - 1.8274913E+01 0.2147473 - 7.2455695E+00 0.4033534 - 2.8562315E+00 0.4220881 -Br D - 1.0459621E+00 1.0000000 -Br D - 5.6865655E-01 1.0000000 -Br D - 2.2031490E-01 1.0000000 -Br F - 5.7083312E-01 1.0000000 -Br S - 5.5377924E-02 1.0000000 -Br P - 3.3612634E-02 1.0000000 -END - -basis "Kr_ma-tzvpp" SPHERICAL -Kr S - 6.0025098E+05 0.0002374 - 8.9976651E+04 0.0018410 - 2.0476814E+04 0.0095796 - 5.7961554E+03 0.0390207 - 1.8875913E+03 0.1277265 - 6.7911459E+02 0.3059652 - 2.6438245E+02 0.4485747 - 1.0488369E+02 0.2472296 -Kr S - 6.4147371E+02 -0.0267453 - 1.9957525E+02 -0.1257112 - 3.3545463E+01 0.5648374 - 1.4683955E+01 0.5597277 -Kr S - 2.2603102E+01 -0.2529877 - 4.0650683E+00 0.7099216 -Kr S - 1.9611027E+00 1.0000000 -Kr S - 5.2465148E-01 1.0000000 -Kr S - 1.9332400E-01 1.0000000 -Kr P - 3.2329590E+03 0.0024886 - 7.6596443E+02 0.0203790 - 2.4633941E+02 0.0969772 - 9.2365283E+01 0.2819996 - 3.7199510E+01 0.4511625 - 1.5172167E+01 0.2491713 -Kr P - 6.0931322E+01 -0.0221736 - 9.4792601E+00 0.3283846 - 4.2564686E+00 0.5812500 - 1.9729314E+00 0.3286354 -Kr P - 7.6337109E-01 1.0000000 -Kr P - 3.0943626E-01 1.0000000 -Kr P - 1.1569704E-01 1.0000000 -Kr D - 1.8641761E+02 0.0086120 - 5.5274124E+01 0.0603944 - 2.0283219E+01 0.2118133 - 8.0884537E+00 0.4036629 - 3.2214034E+00 0.4240286 -Kr D - 1.1952170E+00 1.0000000 -Kr D - 6.4800000E-01 1.0000000 -Kr D - 2.5100000E-01 1.0000000 -Kr F - 6.2800000E-01 1.0000000 -Kr S - 6.4441332E-02 1.0000000 -Kr P - 3.8565682E-02 1.0000000 -END - -basis "Rb_ma-tzvpp" SPHERICAL -Rb S - 7.4744618E+00 0.2699787 - 6.7296181E+00 -0.4262925 -Rb S - 2.7816640E+00 1.0000000 -Rb S - 5.3452175E-01 1.0000000 -Rb S - 2.2368793E-01 1.0000000 -Rb S - 3.2410407E-02 1.0000000 -Rb S - 1.4171047E-02 1.0000000 -Rb P - 5.6720643E+00 0.0481142 - 3.3320184E+00 -0.1848513 - 8.0150055E-01 0.4281186 - 3.6302220E-01 0.5867317 -Rb P - 1.5733924E-01 1.0000000 -Rb P - 4.0000000E-02 1.0000000 -Rb P - 1.6000000E-02 1.0000000 -Rb D - 2.5907867E-01 1.0000000 -Rb D - 4.2507438E-02 1.0000000 -Rb D - 1.1909277E-02 1.0000000 -Rb F - 8.5245000E-01 1.0000000 -Rb S - 4.7236825E-03 1.0000000 -Rb P - 5.3333333E-03 1.0000000 -END - -basis "Sr_ma-tzvpp" SPHERICAL -Sr S - 1.0000000E+01 -0.1853055 - 8.5000000E+00 0.3397036 -Sr S - 3.0057049E+00 1.0000000 -Sr S - 6.1161288E-01 1.0000000 -Sr S - 2.7393841E-01 1.0000000 -Sr S - 5.7435565E-02 1.0000000 -Sr S - 2.3338199E-02 1.0000000 -Sr P - 7.5883078E+00 0.0337317 - 3.6731307E+00 -0.2052319 - 9.0496618E-01 0.4920997 - 4.3310256E-01 0.6210530 -Sr P - 2.0222169E-01 1.0000000 -Sr P - 7.2000000E-02 1.0000000 -Sr P - 2.5000000E-02 1.0000000 -Sr D - 3.6180810E+00 -0.0075010 - 9.9665600E-01 0.1080980 - 3.9073500E-01 0.2785400 -Sr D - 1.2277000E-01 1.0000000 -Sr D - 3.6655000E-02 1.0000000 -Sr F - 9.9540000E-01 1.0000000 -Sr S - 7.7793996E-03 1.0000000 -Sr P - 8.3333333E-03 1.0000000 -END - -basis "Y_ma-tzvpp" SPHERICAL -Y S - 1.0000000E+01 -0.1748769 - 8.5000000E+00 0.3415235 -Y S - 3.3653905E+00 1.0000000 -Y S - 6.8860679E-01 1.0000000 -Y S - 3.1191503E-01 1.0000000 -Y S - 7.0326043E-02 1.0000000 -Y S - 2.7733859E-02 1.0000000 -Y P - 8.0554094E+00 0.0364110 - 4.0163459E+00 -0.2087257 - 1.0232915E+00 0.4895693 - 4.9843562E-01 0.6061194 -Y P - 2.3307662E-01 1.0000000 -Y P - 8.0000000E-02 1.0000000 -Y P - 2.7000000E-02 1.0000000 -Y D - 3.9030833E+00 -0.0098210 - 1.1363234E+00 0.1918363 - 4.5617044E-01 0.4059779 -Y D - 1.7470951E-01 1.0000000 -Y D - 6.1978797E-02 1.0000000 -Y F - 3.8611000E-01 1.0000000 -Y F - 1.0766000E-01 1.0000000 -Y G - 1.1149000E-01 1.0000000 -Y S - 9.2446198E-03 1.0000000 -Y P - 9.0000000E-03 1.0000000 -END - -basis "Zr_ma-tzvpp" SPHERICAL -Zr S - 1.1000000E+01 -0.1907560 - 9.5000000E+00 0.3389559 -Zr S - 3.6383668E+00 1.0000000 -Zr S - 7.6822027E-01 1.0000000 -Zr S - 3.4036824E-01 1.0000000 -Zr S - 7.5261298E-02 1.0000000 -Zr S - 3.0131405E-02 1.0000000 -Zr P - 8.6066306E+00 0.0404043 - 4.4400980E+00 -0.2118775 - 1.1281027E+00 0.4916427 - 5.4346076E-01 0.5730337 -Zr P - 2.5022406E-01 1.0000000 -Zr P - 8.5000000E-02 1.0000000 -Zr P - 2.9000000E-02 1.0000000 -Zr D - 4.5567958E+00 -0.0096191 - 1.2904940E+00 0.2056999 - 5.1646987E-01 0.4183138 -Zr D - 1.9349798E-01 1.0000000 -Zr D - 6.7309810E-02 1.0000000 -Zr F - 6.5322000E-01 1.0000000 -Zr F - 1.8293000E-01 1.0000000 -Zr G - 2.8989000E-01 1.0000000 -Zr S - 1.0043802E-02 1.0000000 -Zr P - 9.6666667E-03 1.0000000 -END - -basis "Nb_ma-tzvpp" SPHERICAL -Nb S - 1.2000000E+01 -0.2021951 - 1.0500000E+01 0.3364011 -Nb S - 3.9276063E+00 1.0000000 -Nb S - 8.5976543E-01 1.0000000 -Nb S - 3.9074088E-01 1.0000000 -Nb S - 8.6387260E-02 1.0000000 -Nb S - 3.2906200E-02 1.0000000 -Nb P - 9.2056286E+00 0.0433477 - 4.8679632E+00 -0.2130248 - 1.2442156E+00 0.4810213 - 6.0390590E-01 0.5391786 -Nb P - 2.7967676E-01 1.0000000 -Nb P - 9.0000000E-02 1.0000000 -Nb P - 3.0000000E-02 1.0000000 -Nb D - 4.6170976E+00 -0.0135745 - 1.5663438E+00 0.2037431 - 6.6952426E-01 0.4299745 -Nb D - 2.7140947E-01 1.0000000 -Nb D - 1.0054427E-01 1.0000000 -Nb F - 9.1801000E-01 1.0000000 -Nb F - 2.5820000E-01 1.0000000 -Nb G - 4.6829000E-01 1.0000000 -Nb S - 1.0968733E-02 1.0000000 -Nb P - 1.0000000E-02 1.0000000 -END - -basis "Mo_ma-tzvpp" SPHERICAL -Mo S - 1.4000000E+01 -0.2249004 - 1.2500000E+01 0.3315125 -Mo S - 4.0921502E+00 1.0000000 -Mo S - 9.7053603E-01 1.0000000 -Mo S - 4.4217620E-01 1.0000000 -Mo S - 9.2915024E-02 1.0000000 -Mo S - 3.5016314E-02 1.0000000 -Mo P - 8.8931118E+00 0.0699944 - 5.4689112E+00 -0.2354714 - 1.3548473E+00 0.4631546 - 6.5494867E-01 0.4882018 -Mo P - 3.0428197E-01 1.0000000 -Mo P - 1.0000000E-01 1.0000000 -Mo P - 3.3000000E-02 1.0000000 -Mo D - 5.0044445E+00 -0.0215874 - 1.7736823E+00 0.2095868 - 7.6950592E-01 0.4373088 -Mo D - 3.1530879E-01 1.0000000 -Mo D - 1.1754374E-01 1.0000000 -Mo F - 1.1805100E+00 1.0000000 -Mo F - 3.3348000E-01 1.0000000 -Mo G - 6.4670000E-01 1.0000000 -Mo S - 1.1672105E-02 1.0000000 -Mo P - 1.1000000E-02 1.0000000 -END - -basis "Tc_ma-tzvpp" SPHERICAL -Tc S - 1.5000000E+01 -0.1994541 - 1.2910582E+01 0.3368992 -Tc S - 4.4493321E+00 1.0000000 -Tc S - 1.0548409E+00 1.0000000 -Tc S - 4.7909677E-01 1.0000000 -Tc S - 9.9124163E-02 1.0000000 -Tc S - 3.6882800E-02 1.0000000 -Tc P - 1.0027138E+01 0.0614816 - 5.8463420E+00 -0.2360073 - 1.4968345E+00 0.4774648 - 7.2934632E-01 0.5073154 -Tc P - 3.3913559E-01 1.0000000 -Tc P - 1.1000000E-01 1.0000000 -Tc P - 3.5000000E-02 1.0000000 -Tc D - 5.0906269E+00 -0.0321764 - 2.0156179E+00 0.2128080 - 8.8113887E-01 0.4440331 -Tc D - 3.6427095E-01 1.0000000 -Tc D - 1.3678402E-01 1.0000000 -Tc F - 1.4406400E+00 1.0000000 -Tc F - 4.0875000E-01 1.0000000 -Tc G - 8.2510000E-01 1.0000000 -Tc S - 1.2294267E-02 1.0000000 -Tc P - 1.1666667E-02 1.0000000 -END - -basis "Ru_ma-tzvpp" SPHERICAL -Ru S - 1.6000000E+01 -0.2063400 - 1.3910582E+01 0.3355044 -Ru S - 4.7967971E+00 1.0000000 -Ru S - 1.1555426E+00 1.0000000 -Ru S - 5.2455741E-01 1.0000000 -Ru S - 1.0734573E-01 1.0000000 -Ru S - 3.9432760E-02 1.0000000 -Ru P - 1.1187209E+01 0.0532251 - 6.2477689E+00 -0.2273166 - 1.6279473E+00 0.4786949 - 7.9326494E-01 0.5021331 -Ru P - 3.6707277E-01 1.0000000 -Ru P - 1.1500000E-01 1.0000000 -Ru P - 3.7000000E-02 1.0000000 -Ru D - 5.7341847E+00 -0.0352661 - 2.2483686E+00 0.2180250 - 9.8376978E-01 0.4470957 -Ru D - 4.0379446E-01 1.0000000 -Ru D - 1.4978618E-01 1.0000000 -Ru F - 1.7077900E+00 1.0000000 -Ru F - 4.8442000E-01 1.0000000 -Ru G - 1.0093000E+00 1.0000000 -Ru S - 1.3144253E-02 1.0000000 -Ru P - 1.2333333E-02 1.0000000 -END - -basis "Rh_ma-tzvpp" SPHERICAL -Rh S - 1.7000000E+01 -0.1669080 - 1.3910582E+01 0.3423500 -Rh S - 5.2481265E+00 1.0000000 -Rh S - 1.2262576E+00 1.0000000 -Rh S - 5.3930216E-01 1.0000000 -Rh S - 1.0130730E-01 1.0000000 -Rh S - 3.7124139E-02 1.0000000 -Rh P - 1.1767104E+01 0.0594949 - 6.7485133E+00 -0.2373585 - 1.7502680E+00 0.4901933 - 8.4321166E-01 0.5062393 -Rh P - 3.8295545E-01 1.0000000 -Rh P - 1.1500000E-01 1.0000000 -Rh P - 3.7000000E-02 1.0000000 -Rh D - 1.9857830E+01 0.0066961 - 1.0061378E+01 -0.0219817 - 2.2619546E+00 0.3791871 - 9.7098845E-01 0.6728998 -Rh D - 3.8391195E-01 1.0000000 -Rh D - 1.3537027E-01 1.0000000 -Rh F - 1.9750700E+00 1.0000000 -Rh F - 5.6009000E-01 1.0000000 -Rh G - 1.1935000E+00 1.0000000 -Rh S - 1.2374713E-02 1.0000000 -Rh P - 1.2333333E-02 1.0000000 -END - -basis "Pd_ma-tzvpp" SPHERICAL -Pd S - 1.8000000E+01 -0.1660539 - 1.4662134E+01 0.3489996 -Pd S - 5.6388709E+00 1.0000000 -Pd S - 1.3198953E+00 1.0000000 -Pd S - 5.7817909E-01 1.0000000 -Pd S - 1.0352166E-01 1.0000000 -Pd S - 3.7548443E-02 1.0000000 -Pd P - 1.2552899E+01 0.0617290 - 7.2444496E+00 -0.2417863 - 1.8905941E+00 0.4945320 - 9.0737169E-01 0.5045436 -Pd P - 4.0877211E-01 1.0000000 -Pd P - 1.1500000E-01 1.0000000 -Pd P - 3.7000000E-02 1.0000000 -Pd D - 2.2357458E+01 0.0039559 - 1.0682526E+01 -0.0140390 - 2.4858233E+00 0.2421948 - 1.0735334E+00 0.4258028 -Pd D - 4.2613843E-01 1.0000000 -Pd D - 1.5046355E-01 1.0000000 -Pd F - 2.2424600E+00 1.0000000 -Pd F - 6.3575000E-01 1.0000000 -Pd G - 1.3777000E+00 1.0000000 -Pd S - 1.2516148E-02 1.0000000 -Pd P - 1.2333333E-02 1.0000000 -END - -basis "Ag_ma-tzvpp" SPHERICAL -Ag S - 1.9000000E+01 -0.1660010 - 1.5428200E+01 0.3566510 -Ag S - 6.0553507E+00 1.0000000 -Ag S - 1.4162369E+00 1.0000000 -Ag S - 6.1758636E-01 1.0000000 -Ag S - 1.0474197E-01 1.0000000 -Ag S - 3.7685106E-02 1.0000000 -Ag P - 1.3188180E+01 0.0669287 - 7.7952789E+00 -0.2473524 - 2.0351572E+00 0.4915428 - 9.8093915E-01 0.4974161 -Ag P - 4.4451180E-01 1.0000000 -Ag P - 1.3000000E-01 1.0000000 -Ag P - 4.1200000E-02 1.0000000 -Ag D - 2.5784397E+01 0.0035645 - 1.1396637E+01 -0.0129843 - 2.7345581E+00 0.2410883 - 1.1873584E+00 0.4241233 -Ag D - 4.7316911E-01 1.0000000 -Ag D - 1.6746018E-01 1.0000000 -Ag F - 2.5100300E+00 1.0000000 -Ag F - 7.1142000E-01 1.0000000 -Ag G - 1.5619000E+00 1.0000000 -Ag S - 1.2561702E-02 1.0000000 -Ag P - 1.3733333E-02 1.0000000 -END - -basis "Cd_ma-tzvpp" SPHERICAL -Cd S - 2.0000000E+01 -0.1740120 - 1.6309052E+01 0.3713728 -Cd S - 6.4512710E+00 1.0000000 -Cd S - 1.5350047E+00 1.0000000 -Cd S - 6.8983632E-01 1.0000000 -Cd S - 1.3475721E-01 1.0000000 -Cd S - 4.7416875E-02 1.0000000 -Cd P - 1.4000681E+01 0.0693331 - 8.3094020E+00 -0.2542010 - 2.2020058E+00 0.4920098 - 1.0779246E+00 0.4970212 -Cd P - 5.0111880E-01 1.0000000 -Cd P - 1.6000000E-01 1.0000000 -Cd P - 5.1600000E-02 1.0000000 -Cd D - 3.0380790E+01 0.0032545 - 1.1474552E+01 -0.0142121 - 3.0507395E+00 0.2496176 - 1.3622029E+00 0.4490564 -Cd D - 5.6399410E-01 1.0000000 -Cd D - 2.0916687E-01 1.0000000 -Cd F - 2.8400100E+00 1.0000000 -Cd F - 8.2048000E-01 1.0000000 -Cd G - 1.7896000E+00 1.0000000 -Cd S - 1.5805625E-02 1.0000000 -Cd P - 1.7200000E-02 1.0000000 -END - -basis "In_ma-tzvpp" SPHERICAL -In S - 8.4779277E+02 0.0001243 - 7.2041055E+01 0.0023600 - 4.1061317E+01 -0.0085588 - 1.2407610E+01 0.6295203 -In S - 1.1640317E+01 1.5543429 - 6.3695643E+00 0.6749249 -In S - 1.7063236E+00 1.0000000 -In S - 7.8666968E-01 1.0000000 -In S - 1.6965197E-01 1.0000000 -In S - 6.2074859E-02 1.0000000 -In P - 2.6828137E+02 0.0001154 - 1.4781554E+01 0.0777798 - 8.8041476E+00 -0.2833239 -In P - 2.3717277E+00 0.4789611 - 1.1927065E+00 0.4829382 - 5.8352812E-01 0.1684388 -In P - 2.3280968E-01 1.0000000 -In P - 8.8674065E-02 1.0000000 -In P - 3.3598828E-02 1.0000000 -In D - 9.4282575E+01 0.0004365 - 1.9716431E+01 0.6391875 - 1.9600107E+01 -0.6466312 - 3.5643187E+00 0.2118758 - 1.7017801E+00 0.4212932 - 7.6456616E-01 0.3841813 -In D - 3.1826766E-01 1.0000000 -In D - 1.0000000E-01 1.0000000 -In F - 2.6415991E-01 1.0000000 -In F - 9.0000000E-01 1.0000000 -In S - 2.0691620E-02 1.0000000 -In P - 1.1199609E-02 1.0000000 -END - -basis "Sn_ma-tzvpp" SPHERICAL -Sn S - 1.5770716E+03 0.0001704 - 2.3526601E+02 0.0008147 - 3.8206331E+01 -0.0039058 - 1.3097032E+01 0.5324592 -Sn S - 1.1681493E+01 1.5435287 - 5.9647604E+00 0.7642151 -Sn S - 1.8891071E+00 1.0000000 -Sn S - 8.8514081E-01 1.0000000 -Sn S - 2.0500105E-01 1.0000000 -Sn S - 7.6748551E-02 1.0000000 -Sn P - 2.2155767E+02 0.0003113 - 2.1084021E+01 0.0311081 - 8.7600139E+00 -0.2757156 -Sn P - 2.5912910E+00 0.4591233 - 1.3426801E+00 0.4968287 - 6.7732736E-01 0.1896238 -Sn P - 2.9418757E-01 1.0000000 -Sn P - 1.1863762E-01 1.0000000 -Sn P - 4.6215751E-02 1.0000000 -Sn D - 1.0833210E+02 0.0004656 - 2.3703937E+01 0.0540632 - 2.2339844E+01 -0.0589288 - 4.0874834E+00 0.1958850 - 1.9737354E+00 0.4230180 - 9.0158258E-01 0.3925272 -Sn D - 3.8237154E-01 1.0000000 -Sn D - 1.2000000E-01 1.0000000 -Sn F - 2.9392849E-01 1.0000000 -Sn F - 1.0000000E+00 1.0000000 -Sn S - 2.5582850E-02 1.0000000 -Sn P - 1.5405250E-02 1.0000000 -END - -basis "Sb_ma-tzvpp" SPHERICAL -Sb S - 1.6124200E+03 0.0002854 - 2.3884452E+02 0.0013394 - 2.3998119E+01 -0.0493882 - 1.5193124E+01 0.4339223 -Sb S - 1.1736410E+01 0.9212552 - 6.5259775E+00 0.7923528 -Sb S - 2.0247452E+00 1.0000000 -Sb S - 9.7113419E-01 1.0000000 -Sb S - 2.4254334E-01 1.0000000 -Sb S - 9.2206608E-02 1.0000000 -Sb P - 2.1568393E+02 0.0002605 - 1.6374479E+01 0.0737280 - 9.7216283E+00 -0.2723003 -Sb P - 2.7982643E+00 0.4647269 - 1.4711045E+00 0.5036424 - 7.5165385E-01 0.1870667 -Sb P - 3.3168700E-01 1.0000000 -Sb P - 1.3931606E-01 1.0000000 -Sb P - 5.6399308E-02 1.0000000 -Sb D - 1.1590312E+02 0.0005314 - 3.0474234E+01 0.0059411 - 1.8228418E+01 -0.0105637 - 4.3291457E+00 0.2034818 - 2.1294818E+00 0.4274838 - 9.9682637E-01 0.3853956 -Sb D - 4.3347240E-01 1.0000000 -Sb D - 1.4000000E-01 1.0000000 -Sb F - 3.2369706E-01 1.0000000 -Sb F - 1.1000000E+00 1.0000000 -Sb S - 3.0735536E-02 1.0000000 -Sb P - 1.8799769E-02 1.0000000 -END - -basis "Te_ma-tzvpp" SPHERICAL -Te S - 6.2132002E+03 0.0001739 - 9.2089640E+02 0.0011934 - 1.9928043E+02 0.0036257 - 2.4774233E+01 -0.0597910 - 1.4838199E+01 0.9594320 -Te S - 1.2278762E+01 0.7594243 - 6.3807846E+00 0.3533169 -Te S - 2.2228405E+00 1.0000000 -Te S - 1.0776043E+00 1.0000000 -Te S - 2.8136649E-01 1.0000000 -Te S - 1.0781573E-01 1.0000000 -Te P - 2.0429401E+02 0.0004061 - 1.8208759E+01 0.0602555 - 9.9211024E+00 -0.2749167 -Te P - 3.1441529E+00 0.4315485 - 1.7220884E+00 0.5540308 - 8.9098946E-01 0.2408731 -Te P - 3.9804720E-01 1.0000000 -Te P - 1.6538785E-01 1.0000000 -Te P - 6.5082696E-02 1.0000000 -Te D - 1.2151055E+02 0.0006349 - 3.2968794E+01 0.0061812 - 1.9249862E+01 -0.0088930 - 4.7198407E+00 0.2015988 - 2.3428061E+00 0.4297605 - 1.1135379E+00 0.3824713 -Te D - 4.9200062E-01 1.0000000 -Te D - 1.6000000E-01 1.0000000 -Te F - 3.8255757E-01 1.0000000 -Te F - 1.8500000E+00 1.0000000 -Te S - 3.5938578E-02 1.0000000 -Te P - 2.1694232E-02 1.0000000 -END - -basis "I_ma-tzvpp" SPHERICAL -I S - 5.8995792E+03 0.0002419 - 8.9854239E+02 0.0015474 - 2.0037238E+02 0.0042837 - 3.1418054E+01 -0.0394179 - 1.5645988E+01 0.9608669 -I S - 1.1815742E+01 0.7596152 - 6.4614458E+00 0.4249550 -I S - 2.3838068E+00 1.0000000 -I S - 1.1712090E+00 1.0000000 -I S - 3.2115876E-01 1.0000000 -I S - 1.2387919E-01 1.0000000 -I P - 1.9730031E+02 0.0007395 - 2.0061411E+01 0.0661685 - 9.7631460E+00 -0.2855466 -I P - 1.2984317E+01 -0.0490962 - 3.6199503E+00 0.3891443 - 2.0232273E+00 0.6561082 - 1.0367491E+00 0.3180355 -I P - 4.5937816E-01 1.0000000 -I P - 1.9116533E-01 1.0000000 -I P - 7.4878813E-02 1.0000000 -I D - 1.1912672E+02 0.0008260 - 3.3404240E+01 0.0068378 - 1.7805918E+01 -0.0103082 - 4.8990510E+00 0.2267046 - 2.4516753E+00 0.4418011 - 1.1820693E+00 0.3677547 -I D - 5.2923110E-01 1.0000000 -I D - 1.7000000E-01 1.0000000 -I F - 4.4141808E-01 1.0000000 -I F - 2.1800000E+00 1.0000000 -I S - 4.1293065E-02 1.0000000 -I P - 2.4959604E-02 1.0000000 -END - -basis "Xe_ma-tzvpp" SPHERICAL -Xe S - 6.4202482E+03 0.0002509 - 9.8354531E+02 0.0016252 - 2.1943881E+02 0.0046037 - 2.3012588E+01 -0.1469871 - 1.8048324E+01 0.5752487 -Xe S - 1.1752550E+01 0.6603842 - 6.2390917E+00 0.3847052 -Xe S - 2.6257211E+00 1.0000000 -Xe S - 1.2905043E+00 1.0000000 -Xe S - 3.6204185E-01 1.0000000 -Xe S - 1.4069888E-01 1.0000000 -Xe P - 1.9381433E+02 0.0009539 - 2.1725228E+01 0.0573934 - 9.8891606E+00 -0.2797427 -Xe P - 1.3960684E+01 -0.0509502 - 4.0928947E+00 0.3666921 - 2.2546815E+00 0.7261946 - 1.1546596E+00 0.3555587 -Xe P - 5.2321923E-01 1.0000000 -Xe P - 2.1945570E-01 1.0000000 -Xe P - 8.6158997E-02 1.0000000 -Xe D - 1.3560300E+02 0.0008187 - 3.8727063E+01 0.0060898 - 1.5377328E+01 -0.0092783 - 5.2602538E+00 0.2289079 - 2.6590627E+00 0.4443441 - 1.2938205E+00 0.3602948 -Xe D - 5.8050830E-01 1.0000000 -Xe D - 1.8000000E-01 1.0000000 -Xe F - 4.9652793E-01 1.0000000 -Xe F - 2.5000000E+00 1.0000000 -Xe S - 4.6899627E-02 1.0000000 -Xe P - 2.8719666E-02 1.0000000 -END - -basis "Cs_ma-tzvpp" SPHERICAL -Cs S - 5.8778113E+00 0.1285999 - 4.3631538E+00 -0.3463257 - 1.8048475E+00 0.6993064 -Cs S - 3.7485237E-01 1.0000000 -Cs S - 1.6384859E-01 1.0000000 -Cs S - 2.7230462E-02 1.0000000 -Cs S - 1.1991533E-02 1.0000000 -Cs P - 4.2751856E+00 0.0457231 - 1.9656663E+00 -0.2501996 - 4.7689195E-01 0.5566085 - 2.1529750E-01 0.5821855 -Cs P - 9.1450850E-02 1.0000000 -Cs P - 1.7592078E-02 1.0000000 -Cs D - 2.7941472E-01 1.0000000 -Cs D - 6.2419810E-02 1.0000000 -Cs D - 1.5987870E-02 1.0000000 -Cs F - 5.8777000E-01 1.0000000 -Cs S - 3.9971777E-03 1.0000000 -Cs P - 5.8640262E-03 1.0000000 -END - -basis "Ba_ma-tzvpp" SPHERICAL -Ba S - 6.0000000E+00 -0.5658717 - 4.9822082E+00 0.9751477 -Ba S - 2.1451944E+00 1.0000000 -Ba S - 4.1486174E-01 1.0000000 -Ba S - 1.9214757E-01 1.0000000 -Ba S - 4.8465890E-02 1.0000000 -Ba S - 2.0138299E-02 1.0000000 -Ba P - 5.5000000E+00 -0.4458631 - 4.9017938E+00 0.6775548 - 2.6142685E+00 -0.4601055 - 4.7903395E-01 0.6874961 -Ba P - 1.9415139E-01 1.0000000 -Ba P - 3.4917622E-02 1.0000000 -Ba P - 1.6320066E-02 1.0000000 -Ba D - 9.6631500E-01 -0.9089380 - 8.9382800E-01 0.9472400 - 2.7319500E-01 0.3220570 -Ba D - 1.0389100E-01 1.0000000 -Ba D - 3.5578000E-02 1.0000000 -Ba F - 6.5760000E-01 1.0000000 -Ba S - 6.7127663E-03 1.0000000 -Ba P - 5.4400219E-03 1.0000000 -END - -basis "La_ma-tzvpp" SPHERICAL -La S - 5.0873990E+00 -0.4417495 - 4.2709780E+00 0.8581247 -La S - 2.1823656E+00 1.0000000 -La S - 4.8966534E-01 1.0000000 -La S - 2.3301675E-01 1.0000000 -La S - 5.5719523E-02 1.0000000 -La S - 2.2854709E-02 1.0000000 -La P - 6.0000000E+00 -0.0113980 - 3.6808192E+00 0.1467504 - 2.3265462E+00 -0.3558182 - 6.4342630E-01 0.4583496 -La P - 3.3584282E-01 1.0000000 -La P - 1.6519052E-01 1.0000000 -La P - 3.5400000E-02 1.0000000 -La D - 1.2675288E+00 -0.1756927 - 8.9395340E-01 0.2513992 - 3.3095767E-01 0.4460327 -La D - 1.3461378E-01 1.0000000 -La D - 5.1441630E-02 1.0000000 -La F - 3.8941000E-01 1.0000000 -La F - 1.2043000E-01 1.0000000 -La G - 1.7907000E-01 1.0000000 -La S - 7.6182363E-03 1.0000000 -La P - 1.1800000E-02 1.0000000 -END - -basis "Ce_ma-tzvpp" SPHERICAL -Ce S - 6.6920681E+04 0.0000050 - 7.1424190E+03 0.0000620 - 1.1492279E+03 0.0004080 - 6.2604740E+02 0.0000800 - 1.3728130E+02 0.0035590 -Ce S - 3.6643400E+01 1.0000000 -Ce S - 2.5974200E+01 1.0000000 -Ce S - 1.1885900E+01 1.0000000 -Ce S - 3.0284000E+00 1.0000000 -Ce S - 1.5664000E+00 1.0000000 -Ce S - 5.9370000E-01 1.0000000 -Ce S - 2.6300000E-01 1.0000000 -Ce S - 4.9000000E-02 1.0000000 -Ce S - 2.0700000E-02 1.0000000 -Ce P - 1.5406142E+03 -0.0000270 - 3.2703621E+02 -0.0002847 - 1.0960350E+02 -0.0003234 - 2.1538844E+01 -0.0706803 - 1.3193873E+01 0.2480404 - 3.0269443E+00 -0.2585943 -Ce P - 6.4369464E+00 -0.1080950 - 3.8798398E+00 -0.2380332 - 1.9048218E+00 -0.1973603 -Ce P - 1.3440027E+00 1.0000000 -Ce P - 7.5170989E-01 1.0000000 -Ce P - 3.3582029E-01 1.0000000 -Ce P - 1.3679456E-01 1.0000000 -Ce P - 3.4898393E-02 1.0000000 -Ce D - 3.6771570E+02 0.0001200 - 1.0987980E+02 0.0009910 - 3.6021100E+01 0.0077780 - 1.4763700E+01 -0.0629580 - 7.3281000E+00 0.1803420 - 3.9441000E+00 0.4325290 -Ce D - 2.0202000E+00 1.0000000 -Ce D - 9.6490000E-01 1.0000000 -Ce D - 3.2730000E-01 1.0000000 -Ce D - 1.0320000E-01 1.0000000 -Ce F - 1.2348210E+02 0.0015660 - 4.3988100E+01 0.0181010 - 1.9451800E+01 0.0761570 - 8.6013000E+00 0.1926830 - 3.8049000E+00 0.3243320 -Ce F - 1.6176000E+00 1.0000000 -Ce F - 6.3640000E-01 1.0000000 -Ce F - 2.1640000E-01 1.0000000 -Ce G - 9.2034200E+00 0.0396300 - 1.7897200E+00 0.3860400 -Ce G - 3.7110000E-01 1.0000000 -Ce S - 6.9000000E-03 1.0000000 -Ce P - 1.1632798E-02 1.0000000 -END - -basis "Pr_ma-tzvpp" SPHERICAL -Pr S - 6.6920681E+04 0.0000080 - 1.0906625E+04 0.0000500 - 2.6354147E+03 0.0002430 - 7.1390510E+02 0.0008760 - 1.4001390E+02 0.0041760 -Pr S - 3.8128000E+01 1.0000000 -Pr S - 2.6985500E+01 1.0000000 -Pr S - 1.2495900E+01 1.0000000 -Pr S - 3.1878000E+00 1.0000000 -Pr S - 1.6451000E+00 1.0000000 -Pr S - 6.1850000E-01 1.0000000 -Pr S - 2.7310000E-01 1.0000000 -Pr S - 5.0600000E-02 1.0000000 -Pr S - 2.1200000E-02 1.0000000 -Pr P - 1.5424278E+03 -0.0000391 - 3.3496908E+02 -0.0003906 - 1.0962343E+02 -0.0008941 - 2.2183079E+01 -0.0706047 - 1.3658163E+01 0.2474759 - 3.0331954E+00 -0.2577626 -Pr P - 6.6047434E+00 -0.1083409 - 3.9695550E+00 -0.2402747 - 1.8876075E+00 -0.1971807 -Pr P - 1.1574042E+00 1.0000000 -Pr P - 7.0703662E-01 1.0000000 -Pr P - 3.2376483E-01 1.0000000 -Pr P - 1.3270288E-01 1.0000000 -Pr P - 3.5682474E-02 1.0000000 -Pr D - 3.5596150E+02 0.0001930 - 1.0714140E+02 0.0015450 - 3.7556200E+01 0.0090040 - 1.5085900E+01 -0.0472960 - 7.3832000E+00 0.2023370 - 3.9795000E+00 0.4353740 -Pr D - 2.0469000E+00 1.0000000 -Pr D - 9.7940000E-01 1.0000000 -Pr D - 3.2960000E-01 1.0000000 -Pr D - 1.0260000E-01 1.0000000 -Pr F - 1.2450830E+02 0.0018850 - 4.4583700E+01 0.0209490 - 1.9873100E+01 0.0852080 - 8.9102000E+00 0.2053120 - 3.9977000E+00 0.3334030 -Pr F - 1.7285000E+00 1.0000000 -Pr F - 6.9360000E-01 1.0000000 -Pr F - 2.4180000E-01 1.0000000 -Pr G - 1.0214060E+01 0.0490900 - 2.1188600E+00 0.4201000 -Pr G - 4.0953000E-01 1.0000000 -Pr S - 7.0666667E-03 1.0000000 -Pr P - 1.1894158E-02 1.0000000 -END - -basis "Nd_ma-tzvpp" SPHERICAL -Nd S - 6.7945590E+04 0.0000150 - 9.4044083E+03 0.0001250 - 2.0843177E+03 0.0006100 - 5.8698950E+02 0.0017730 - 1.4294060E+02 0.0053920 -Nd S - 3.9672200E+01 1.0000000 -Nd S - 2.8087800E+01 1.0000000 -Nd S - 1.3056900E+01 1.0000000 -Nd S - 3.3514000E+00 1.0000000 -Nd S - 1.7247000E+00 1.0000000 -Nd S - 6.4270000E-01 1.0000000 -Nd S - 2.8280000E-01 1.0000000 -Nd S - 5.1900000E-02 1.0000000 -Nd S - 2.1700000E-02 1.0000000 -Nd P - 1.5419153E+03 -0.0000720 - 3.3540289E+02 -0.0005863 - 1.0674203E+02 -0.0017010 - 2.2896710E+01 -0.0725583 - 1.4200399E+01 0.2469570 - 3.0867394E+00 -0.2592151 -Nd P - 6.7103596E+00 -0.1088133 - 4.1550368E+00 -0.2407665 - 1.9929223E+00 -0.1904961 -Nd P - 1.1874979E+00 1.0000000 -Nd P - 6.5259340E-01 1.0000000 -Nd P - 2.9362298E-01 1.0000000 -Nd P - 1.1747692E-01 1.0000000 -Nd P - 3.2216083E-02 1.0000000 -Nd D - 3.5096120E+02 0.0002820 - 1.0596210E+02 0.0022220 - 3.8470400E+01 0.0110160 - 1.5482600E+01 -0.0318040 - 7.4260000E+00 0.2239940 - 3.9996000E+00 0.4368740 -Nd D - 2.0642000E+00 1.0000000 -Nd D - 9.8980000E-01 1.0000000 -Nd D - 3.3700000E-01 1.0000000 -Nd D - 1.0510000E-01 1.0000000 -Nd F - 1.2608450E+02 0.0021720 - 4.5167900E+01 0.0235850 - 2.0170000E+01 0.0941420 - 9.0999000E+00 0.2174560 - 4.1085000E+00 0.3396120 -Nd F - 1.7914000E+00 1.0000000 -Nd F - 7.2580000E-01 1.0000000 -Nd F - 2.5620000E-01 1.0000000 -Nd G - 1.0762250E+01 0.0689800 - 2.2955700E+00 0.5259200 -Nd G - 4.3122000E-01 1.0000000 -Nd S - 7.2333333E-03 1.0000000 -Nd P - 1.0738694E-02 1.0000000 -END - -basis "Pm_ma-tzvpp" SPHERICAL -Pm S - 6.9642715E+04 0.0000290 - 1.0512976E+04 0.0002170 - 2.3025578E+03 0.0011360 - 6.0417620E+02 0.0036880 - 1.5576230E+02 0.0077630 -Pm S - 4.3085200E+01 1.0000000 -Pm S - 2.7874400E+01 1.0000000 -Pm S - 1.3739500E+01 1.0000000 -Pm S - 3.4869000E+00 1.0000000 -Pm S - 1.7860000E+00 1.0000000 -Pm S - 6.6590000E-01 1.0000000 -Pm S - 2.9190000E-01 1.0000000 -Pm S - 5.3000000E-02 1.0000000 -Pm S - 2.2100000E-02 1.0000000 -Pm P - 1.5418764E+03 -0.0000978 - 3.3604009E+02 -0.0007806 - 1.0656623E+02 -0.0023069 - 2.3811448E+01 -0.0744148 - 1.4908551E+01 0.2449640 - 3.1749165E+00 -0.2634789 -Pm P - 6.8237905E+00 -0.1089026 - 4.2307931E+00 -0.2371858 - 1.8619630E+00 -0.1928173 -Pm P - 9.7760378E-01 1.0000000 -Pm P - 4.8131299E-01 1.0000000 -Pm P - 2.2682634E-01 1.0000000 -Pm P - 8.3616939E-02 1.0000000 -Pm P - 2.9345375E-02 1.0000000 -Pm D - 3.4180600E+02 0.0004350 - 1.0294180E+02 0.0034200 - 3.8223400E+01 0.0149910 - 1.6124600E+01 -0.0114130 - 7.4243000E+00 0.2427630 - 4.0177000E+00 0.4313090 -Pm D - 2.0884000E+00 1.0000000 -Pm D - 1.0041000E+00 1.0000000 -Pm D - 3.4370000E-01 1.0000000 -Pm D - 1.0720000E-01 1.0000000 -Pm F - 1.2665160E+02 0.0026100 - 4.5667200E+01 0.0273310 - 2.0494900E+01 0.1029340 - 9.3103000E+00 0.2272740 - 4.2351000E+00 0.3431310 -Pm F - 1.8604000E+00 1.0000000 -Pm F - 7.5850000E-01 1.0000000 -Pm F - 2.6920000E-01 1.0000000 -Pm G - 1.1272420E+01 0.0681200 - 2.4749400E+00 0.4574400 -Pm G - 4.5187000E-01 1.0000000 -Pm S - 7.3666667E-03 1.0000000 -Pm P - 9.7817917E-03 1.0000000 -END - -basis "Sm_ma-tzvpp" SPHERICAL -Sm S - 7.0078171E+04 0.0000970 - 1.0598384E+04 0.0007300 - 2.4138660E+03 0.0035230 - 6.7740310E+02 0.0108730 - 2.0850730E+02 0.0178240 -Sm S - 3.9366300E+01 1.0000000 -Sm S - 2.7987500E+01 1.0000000 -Sm S - 1.4342600E+01 1.0000000 -Sm S - 3.6128000E+00 1.0000000 -Sm S - 1.8452000E+00 1.0000000 -Sm S - 6.8750000E-01 1.0000000 -Sm S - 3.0010000E-01 1.0000000 -Sm S - 5.3900000E-02 1.0000000 -Sm S - 2.2400000E-02 1.0000000 -Sm P - 1.5458173E+03 -0.0001409 - 3.5833098E+02 -0.0010498 - 1.0541095E+02 -0.0038047 - 2.4323693E+01 -0.0757584 - 1.5330017E+01 0.2447156 - 3.2777030E+00 -0.2597782 -Sm P - 7.3871345E+00 -0.1097792 - 4.3824347E+00 -0.2431147 - 1.9204353E+00 -0.1865275 -Sm P - 1.0521153E+00 1.0000000 -Sm P - 5.0532320E-01 1.0000000 -Sm P - 2.2745220E-01 1.0000000 -Sm P - 7.6702409E-02 1.0000000 -Sm P - 2.7281849E-02 1.0000000 -Sm D - 3.9801540E+02 0.0004330 - 1.1554660E+02 0.0038520 - 4.1893700E+01 0.0173240 - 2.0774300E+01 0.0057430 - 7.5304000E+00 0.2599830 - 4.0454000E+00 0.4314780 -Sm D - 2.1012000E+00 1.0000000 -Sm D - 1.0105000E+00 1.0000000 -Sm D - 3.4750000E-01 1.0000000 -Sm D - 1.0830000E-01 1.0000000 -Sm F - 1.2718630E+02 0.0030500 - 4.5939600E+01 0.0311450 - 2.0623400E+01 0.1136240 - 9.3855000E+00 0.2401280 - 4.2790000E+00 0.3476520 -Sm F - 1.8883000E+00 1.0000000 -Sm F - 7.7480000E-01 1.0000000 -Sm F - 2.7760000E-01 1.0000000 -Sm G - 1.1581390E+01 0.0839600 - 2.5856800E+00 0.4986900 -Sm G - 4.6377000E-01 1.0000000 -Sm S - 7.4666667E-03 1.0000000 -Sm P - 9.0939497E-03 1.0000000 -END - -basis "Eu_ma-tzvpp" SPHERICAL -Eu S - 7.0059420E+04 0.0000970 - 1.0776235E+04 0.0007070 - 2.4824901E+03 0.0033620 - 7.0215260E+02 0.0102060 - 2.1679260E+02 0.0165970 -Eu S - 4.1495000E+01 1.0000000 -Eu S - 2.9496900E+01 1.0000000 -Eu S - 1.5030900E+01 1.0000000 -Eu S - 3.7772000E+00 1.0000000 -Eu S - 1.9219000E+00 1.0000000 -Eu S - 7.1310000E-01 1.0000000 -Eu S - 3.0970000E-01 1.0000000 -Eu S - 5.4900000E-02 1.0000000 -Eu S - 2.2700000E-02 1.0000000 -Eu P - 1.5454789E+03 -0.0002148 - 3.4879762E+02 -0.0016803 - 1.0552944E+02 -0.0057349 - 2.5617997E+01 -0.0758999 - 1.5784430E+01 0.2446833 - 3.3852871E+00 -0.2630792 -Eu P - 7.4940301E+00 -0.1098342 - 4.5438094E+00 -0.2431171 - 2.0144742E+00 -0.1861341 -Eu P - 1.1083887E+00 1.0000000 -Eu P - 5.1142649E-01 1.0000000 -Eu P - 2.2561415E-01 1.0000000 -Eu P - 7.6000181E-02 1.0000000 -Eu P - 2.7117030E-02 1.0000000 -Eu D - 3.8908410E+02 0.0005340 - 1.1776020E+02 0.0042580 - 4.4986900E+01 0.0171600 - 2.2859900E+01 0.0124270 - 7.8331000E+00 0.2704160 - 4.1134000E+00 0.4452720 -Eu D - 2.0999000E+00 1.0000000 -Eu D - 1.0043000E+00 1.0000000 -Eu D - 3.4220000E-01 1.0000000 -Eu D - 1.0510000E-01 1.0000000 -Eu F - 1.2823410E+02 0.0034240 - 4.6268500E+01 0.0343130 - 2.0736600E+01 0.1231940 - 9.4479000E+00 0.2518240 - 4.3149000E+00 0.3512920 -Eu F - 1.9121000E+00 1.0000000 -Eu F - 7.8970000E-01 1.0000000 -Eu F - 2.8590000E-01 1.0000000 -Eu G - 1.1831450E+01 0.1255800 - 2.6806700E+00 0.6670900 -Eu G - 4.7516000E-01 1.0000000 -Eu S - 7.5666667E-03 1.0000000 -Eu P - 9.0390102E-03 1.0000000 -END - -basis "Gd_ma-tzvpp" SPHERICAL -Gd S - 7.0672982E+04 0.0001350 - 1.0580420E+04 0.0010060 - 2.4672196E+03 0.0046050 - 7.1030550E+02 0.0135770 - 2.2369340E+02 0.0209150 -Gd S - 4.2884500E+01 1.0000000 -Gd S - 3.0595200E+01 1.0000000 -Gd S - 1.5792300E+01 1.0000000 -Gd S - 3.9598000E+00 1.0000000 -Gd S - 2.0077000E+00 1.0000000 -Gd S - 7.4940000E-01 1.0000000 -Gd S - 3.2410000E-01 1.0000000 -Gd S - 5.7800000E-02 1.0000000 -Gd S - 2.3700000E-02 1.0000000 -Gd P - 1.5475177E+03 -0.0002748 - 3.4104355E+02 -0.0022028 - 1.0044809E+02 -0.0074993 - 2.5638724E+01 -0.0756329 - 1.5897630E+01 0.2444893 - 3.5643309E+00 -0.2640016 -Gd P - 8.3793353E+00 -0.1101685 - 4.7567465E+00 -0.2431026 - 2.1155438E+00 -0.1858976 -Gd P - 1.2378242E+00 1.0000000 -Gd P - 5.7874986E-01 1.0000000 -Gd P - 2.5295715E-01 1.0000000 -Gd P - 7.8345762E-02 1.0000000 -Gd P - 2.8325755E-02 1.0000000 -Gd D - 4.0609940E+02 0.0006550 - 1.2242050E+02 0.0053410 - 4.6367900E+01 0.0221800 - 2.0728900E+01 0.0296300 - 7.9773000E+00 0.2882700 - 4.1175000E+00 0.4496780 -Gd D - 2.0783000E+00 1.0000000 -Gd D - 9.8880000E-01 1.0000000 -Gd D - 3.3890000E-01 1.0000000 -Gd D - 1.0370000E-01 1.0000000 -Gd F - 1.2870520E+02 0.0039700 - 4.6564700E+01 0.0387350 - 2.0888200E+01 0.1339580 - 9.5233000E+00 0.2628350 - 4.3476000E+00 0.3539110 -Gd F - 1.9241000E+00 1.0000000 -Gd F - 7.9260000E-01 1.0000000 -Gd F - 2.8550000E-01 1.0000000 -Gd G - 1.2060950E+01 0.1212500 - 2.7404500E+00 0.6091800 -Gd G - 4.7570000E-01 1.0000000 -Gd S - 7.9000000E-03 1.0000000 -Gd P - 9.4419185E-03 1.0000000 -END - -basis "Tb_ma-tzvpp" SPHERICAL -Tb S - 7.2672982E+04 0.0001450 - 1.0989467E+04 0.0010810 - 2.5271175E+03 0.0050610 - 7.2101020E+02 0.0147270 - 2.2691820E+02 0.0220290 -Tb S - 4.6084600E+01 1.0000000 -Tb S - 3.0515700E+01 1.0000000 -Tb S - 1.5763200E+01 1.0000000 -Tb S - 4.0394000E+00 1.0000000 -Tb S - 2.0660000E+00 1.0000000 -Tb S - 7.4960000E-01 1.0000000 -Tb S - 3.2390000E-01 1.0000000 -Tb S - 5.6100000E-02 1.0000000 -Tb S - 2.3100000E-02 1.0000000 -Tb P - 1.4967406E+03 -0.0003525 - 3.3667225E+02 -0.0027803 - 9.5107797E+01 -0.0097272 - 2.6173983E+01 -0.0759752 - 1.6574199E+01 0.2443838 - 3.7589776E+00 -0.2637992 -Tb P - 8.9860567E+00 -0.1119571 - 4.9587485E+00 -0.2421936 - 2.0850169E+00 -0.1856974 -Tb P - 1.3118797E+00 1.0000000 -Tb P - 6.0093829E-01 1.0000000 -Tb P - 2.6272370E-01 1.0000000 -Tb P - 7.9998395E-02 1.0000000 -Tb P - 2.9116324E-02 1.0000000 -Tb D - 4.1083070E+02 0.0008490 - 1.2383550E+02 0.0069370 - 4.7013100E+01 0.0285330 - 2.0298900E+01 0.0503420 - 8.0138000E+00 0.3016330 - 4.0855000E+00 0.4481780 -Tb D - 2.0516000E+00 1.0000000 -Tb D - 9.8380000E-01 1.0000000 -Tb D - 3.4200000E-01 1.0000000 -Tb D - 1.0580000E-01 1.0000000 -Tb F - 1.2896660E+02 0.0045880 - 4.6786100E+01 0.0435630 - 2.1002100E+01 0.1448800 - 9.5773000E+00 0.2724300 - 4.3716000E+00 0.3536520 -Tb F - 1.9343000E+00 1.0000000 -Tb F - 7.9600000E-01 1.0000000 -Tb F - 2.8660000E-01 1.0000000 -Tb G - 1.2266280E+01 0.1405600 - 2.7970700E+00 0.6561800 -Tb G - 4.7763000E-01 1.0000000 -Tb S - 7.7000000E-03 1.0000000 -Tb P - 9.7054413E-03 1.0000000 -END - -basis "Dy_ma-tzvpp" SPHERICAL -Dy S - 7.8529743E+04 0.0001380 - 1.1854699E+04 0.0010330 - 2.7199807E+03 0.0048610 - 7.7240360E+02 0.0143400 - 2.4203200E+02 0.0216200 -Dy S - 4.8356200E+01 1.0000000 -Dy S - 3.1880600E+01 1.0000000 -Dy S - 1.6860900E+01 1.0000000 -Dy S - 4.2155000E+00 1.0000000 -Dy S - 2.1287000E+00 1.0000000 -Dy S - 7.8890000E-01 1.0000000 -Dy S - 3.3830000E-01 1.0000000 -Dy S - 5.8100000E-02 1.0000000 -Dy S - 2.3800000E-02 1.0000000 -Dy P - 1.3587956E+03 -0.0005412 - 3.1430077E+02 -0.0038200 - 9.6833600E+01 -0.0116595 - 2.6794921E+01 -0.0713622 - 1.6402757E+01 0.2416099 - 3.7814597E+00 -0.2692786 -Dy P - 1.1024274E+01 -0.1177630 - 5.4163926E+00 -0.2442195 - 2.0677311E+00 -0.1794789 -Dy P - 1.5508876E+00 1.0000000 -Dy P - 7.0008701E-01 1.0000000 -Dy P - 3.0001064E-01 1.0000000 -Dy P - 9.3510529E-02 1.0000000 -Dy P - 3.2387495E-02 1.0000000 -Dy D - 4.0980320E+02 0.0010460 - 1.2371040E+02 0.0084480 - 4.7097600E+01 0.0339450 - 2.0120200E+01 0.0633130 - 8.1571000E+00 0.3105420 - 4.1474000E+00 0.4432760 -Dy D - 2.0825000E+00 1.0000000 -Dy D - 9.9980000E-01 1.0000000 -Dy D - 3.2020000E-01 1.0000000 -Dy D - 9.1300000E-02 1.0000000 -Dy F - 1.2962740E+02 0.0052520 - 4.7172700E+01 0.0484900 - 2.1158600E+01 0.1547520 - 9.6381000E+00 0.2811700 - 4.3953000E+00 0.3538280 -Dy F - 1.9426000E+00 1.0000000 -Dy F - 7.9800000E-01 1.0000000 -Dy F - 2.8660000E-01 1.0000000 -Dy G - 1.2470860E+01 0.1664200 - 2.8569100E+00 0.7199900 -Dy G - 4.7823000E-01 1.0000000 -Dy S - 7.9333333E-03 1.0000000 -Dy P - 1.0795832E-02 1.0000000 -END - -basis "Ho_ma-tzvpp" SPHERICAL -Ho S - 8.6373955E+04 0.0000780 - 1.3014200E+04 0.0005880 - 2.9742417E+03 0.0028010 - 8.4077100E+02 0.0083640 - 2.5812230E+02 0.0134190 -Ho S - 4.9764800E+01 1.0000000 -Ho S - 3.5546300E+01 1.0000000 -Ho S - 1.8129000E+01 1.0000000 -Ho S - 4.4456000E+00 1.0000000 -Ho S - 2.2170000E+00 1.0000000 -Ho S - 8.3290000E-01 1.0000000 -Ho S - 3.5440000E-01 1.0000000 -Ho S - 5.9700000E-02 1.0000000 -Ho S - 2.4400000E-02 1.0000000 -Ho P - 1.3329863E+03 -0.0006989 - 3.1440688E+02 -0.0047443 - 9.7911719E+01 -0.0141647 - 2.7909962E+01 -0.0676589 - 1.6545097E+01 0.2390892 - 3.9331568E+00 -0.2841945 -Ho P - 1.1734113E+01 -0.1290359 - 5.7259587E+00 -0.2287501 - 2.1474252E+00 -0.1772415 -Ho P - 1.9836135E+00 1.0000000 -Ho P - 8.4599264E-01 1.0000000 -Ho P - 3.5904663E-01 1.0000000 -Ho P - 1.2780582E-01 1.0000000 -Ho P - 3.8623979E-02 1.0000000 -Ho D - 4.5444040E+02 0.0010650 - 1.3741230E+02 0.0087540 - 5.2693600E+01 0.0358960 - 2.2603700E+01 0.0768480 - 8.7808000E+00 0.2922730 - 4.3752000E+00 0.4570920 -Ho D - 2.1022000E+00 1.0000000 -Ho D - 9.0730000E-01 1.0000000 -Ho D - 3.1720000E-01 1.0000000 -Ho D - 9.7500000E-02 1.0000000 -Ho F - 1.3646780E+02 0.0052300 - 4.9569200E+01 0.0484490 - 2.2247100E+01 0.1562080 - 1.0135900E+01 0.2823840 - 4.6186000E+00 0.3538810 -Ho F - 2.0375000E+00 1.0000000 -Ho F - 8.3430000E-01 1.0000000 -Ho F - 2.9790000E-01 1.0000000 -Ho G - 1.3123980E+01 0.1869100 - 3.0334900E+00 0.7813900 -Ho G - 4.9854000E-01 1.0000000 -Ho S - 8.1333333E-03 1.0000000 -Ho P - 1.2874660E-02 1.0000000 -END - -basis "Er_ma-tzvpp" SPHERICAL -Er S - 8.9904835E+04 0.0000630 - 1.3532874E+04 0.0004730 - 3.0873042E+03 0.0022540 - 8.7018760E+02 0.0067060 - 2.6342620E+02 0.0108820 -Er S - 5.2414100E+01 1.0000000 -Er S - 3.7438700E+01 1.0000000 -Er S - 1.8930000E+01 1.0000000 -Er S - 4.6293000E+00 1.0000000 -Er S - 2.3028000E+00 1.0000000 -Er S - 8.6460000E-01 1.0000000 -Er S - 3.6610000E-01 1.0000000 -Er S - 6.0500000E-02 1.0000000 -Er S - 2.4700000E-02 1.0000000 -Er P - 1.3137192E+03 -0.0008509 - 3.1762634E+02 -0.0056332 - 1.0072062E+02 -0.0159281 - 3.1085412E+01 -0.0562679 - 1.6701242E+01 0.2340558 - 4.4544611E+00 -0.3082191 -Er P - 1.1957197E+01 -0.1460630 - 6.1128678E+00 -0.2136200 - 2.3709039E+00 -0.1772509 -Er P - 2.6407536E+00 1.0000000 -Er P - 1.0370364E+00 1.0000000 -Er P - 4.4469224E-01 1.0000000 -Er P - 1.7406437E-01 1.0000000 -Er P - 6.8583627E-02 1.0000000 -Er P - 2.6118405E-02 1.0000000 -Er D - 4.5600080E+02 0.0014180 - 1.3815230E+02 0.0115860 - 5.3204400E+01 0.0468490 - 2.2681500E+01 0.1040830 - 8.9971000E+00 0.2884340 - 4.4298000E+00 0.4498330 -Er D - 2.1154000E+00 1.0000000 -Er D - 9.0920000E-01 1.0000000 -Er D - 3.1100000E-01 1.0000000 -Er D - 9.3300000E-02 1.0000000 -Er F - 1.3795750E+02 0.0052180 - 4.9673200E+01 0.0480470 - 2.2275400E+01 0.1636340 - 1.0212300E+01 0.2894830 - 4.6589000E+00 0.3537420 -Er F - 2.0551000E+00 1.0000000 -Er F - 8.4060000E-01 1.0000000 -Er F - 2.9960000E-01 1.0000000 -Er G - 1.3283810E+01 0.2025100 - 3.1091200E+00 0.7843500 -Er G - 5.0184000E-01 1.0000000 -Er S - 8.2333333E-03 1.0000000 -Er P - 8.7061351E-03 1.0000000 -END - -basis "Tm_ma-tzvpp" SPHERICAL -Tm S - 9.1965741E+04 0.0000560 - 1.3821718E+04 0.0004200 - 3.1439393E+03 0.0020100 - 8.8203480E+02 0.0059310 - 2.6183820E+02 0.0096710 -Tm S - 5.5310800E+01 1.0000000 -Tm S - 3.9507700E+01 1.0000000 -Tm S - 1.9625100E+01 1.0000000 -Tm S - 4.8195000E+00 1.0000000 -Tm S - 2.3954000E+00 1.0000000 -Tm S - 8.9260000E-01 1.0000000 -Tm S - 3.7650000E-01 1.0000000 -Tm S - 6.1500000E-02 1.0000000 -Tm S - 2.5000000E-02 1.0000000 -Tm P - 1.4162116E+03 -0.0009559 - 3.6466774E+02 -0.0055853 - 1.2432162E+02 -0.0161817 - 4.2452195E+01 -0.0365599 - 1.4730545E+01 0.2371294 - 5.4481245E+00 -0.3057234 -Tm P - 1.1991772E+01 -0.1525167 - 9.8698236E+00 -0.2031156 - 2.0053929E+00 -0.1962184 -Tm P - 3.5694494E+00 1.0000000 -Tm P - 1.3379669E+00 1.0000000 -Tm P - 5.7929408E-01 1.0000000 -Tm P - 2.3696110E-01 1.0000000 -Tm P - 7.6512597E-02 1.0000000 -Tm P - 2.8346700E-02 1.0000000 -Tm D - 4.6275630E+02 0.0015900 - 1.4026880E+02 0.0128920 - 5.4038900E+01 0.0514160 - 2.2993700E+01 0.1127030 - 9.1744000E+00 0.2947910 - 4.4985000E+00 0.4463680 -Tm D - 2.1434000E+00 1.0000000 -Tm D - 9.1950000E-01 1.0000000 -Tm D - 3.1310000E-01 1.0000000 -Tm D - 9.3400000E-02 1.0000000 -Tm F - 1.3945920E+02 0.0059800 - 5.0468800E+01 0.0537360 - 2.2646900E+01 0.1723870 - 1.0346700E+01 0.2955520 - 4.7136000E+00 0.3524380 -Tm F - 2.0773000E+00 1.0000000 -Tm F - 8.4900000E-01 1.0000000 -Tm F - 3.0230000E-01 1.0000000 -Tm G - 1.3578740E+01 0.2282100 - 3.1908200E+00 0.8119400 -Tm G - 5.0661000E-01 1.0000000 -Tm S - 8.3333333E-03 1.0000000 -Tm P - 9.4488999E-03 1.0000000 -END - -basis "Yb_ma-tzvpp" SPHERICAL -Yb S - 9.1972903E+04 0.0000510 - 1.3787371E+04 0.0003860 - 3.1236135E+03 0.0018440 - 8.7147540E+02 0.0053560 - 2.5046300E+02 0.0088590 -Yb S - 5.8282700E+01 1.0000000 -Yb S - 4.1630500E+01 1.0000000 -Yb S - 2.0216400E+01 1.0000000 -Yb S - 4.9972000E+00 1.0000000 -Yb S - 2.4822000E+00 1.0000000 -Yb S - 9.1790000E-01 1.0000000 -Yb S - 3.8530000E-01 1.0000000 -Yb S - 6.1400000E-02 1.0000000 -Yb S - 2.5000000E-02 1.0000000 -Yb P - 1.4975567E+03 -0.0010183 - 3.7504101E+02 -0.0060919 - 1.2869727E+02 -0.0170777 - 4.5270759E+01 -0.0356555 - 1.4906971E+01 0.2373223 - 5.6450858E+00 -0.3055969 -Yb P - 1.2274108E+01 -0.1525214 - 1.0695631E+01 -0.2024349 - 2.0359782E+00 -0.1962105 -Yb P - 3.6752106E+00 1.0000000 -Yb P - 1.3296961E+00 1.0000000 -Yb P - 5.5338966E-01 1.0000000 -Yb P - 2.2382350E-01 1.0000000 -Yb P - 6.8350468E-02 1.0000000 -Yb P - 2.5355671E-02 1.0000000 -Yb D - 4.6976060E+02 0.0019840 - 1.4261280E+02 0.0160130 - 5.5126700E+01 0.0631530 - 2.3441500E+01 0.1378000 - 9.4951000E+00 0.2854980 - 4.5792000E+00 0.4383090 -Yb D - 2.1646000E+00 1.0000000 -Yb D - 9.2380000E-01 1.0000000 -Yb D - 3.1070000E-01 1.0000000 -Yb D - 9.1400000E-02 1.0000000 -Yb F - 1.4202930E+02 0.0059570 - 5.1086200E+01 0.0531800 - 2.2874100E+01 0.1780760 - 1.0502500E+01 0.3006000 - 4.7872000E+00 0.3503420 -Yb F - 2.1088000E+00 1.0000000 -Yb F - 8.6090000E-01 1.0000000 -Yb F - 3.0600000E-01 1.0000000 -Yb G - 1.3839970E+01 0.2382900 - 3.2969700E+00 0.7742800 -Yb G - 5.1326000E-01 1.0000000 -Yb S - 8.3333333E-03 1.0000000 -Yb P - 8.4518903E-03 1.0000000 -END - -basis "Lu_ma-tzvpp" SPHERICAL -Lu S - 9.5169767E+04 0.0000220 - 1.5488403E+04 0.0001450 - 3.7762335E+03 0.0006510 - 1.0790501E+03 0.0020380 - 2.6895380E+02 0.0051270 -Lu S - 6.3467900E+01 1.0000000 -Lu S - 4.5133200E+01 1.0000000 -Lu S - 2.1456800E+01 1.0000000 -Lu S - 5.3483000E+00 1.0000000 -Lu S - 2.6778000E+00 1.0000000 -Lu S - 1.0287000E+00 1.0000000 -Lu S - 4.4080000E-01 1.0000000 -Lu S - 7.9100000E-02 1.0000000 -Lu S - 3.1300000E-02 1.0000000 -Lu P - 1.5005317E+03 -0.0010193 - 3.8239749E+02 -0.0059476 - 1.3299970E+02 -0.0162652 - 4.6110032E+01 -0.0356238 - 1.5583529E+01 0.2370917 - 5.7856677E+00 -0.3067098 -Lu P - 1.2333734E+01 -0.1531303 - 1.1080331E+01 -0.2030066 - 2.0341747E+00 -0.1945836 -Lu P - 3.7823361E+00 1.0000000 -Lu P - 1.3682592E+00 1.0000000 -Lu P - 5.7288206E-01 1.0000000 -Lu P - 2.2793165E-01 1.0000000 -Lu P - 8.1403918E-02 1.0000000 -Lu P - 2.9091072E-02 1.0000000 -Lu D - 4.8452750E+02 0.0022860 - 1.4666550E+02 0.0186290 - 5.6377900E+01 0.0740880 - 2.3671100E+01 0.1615540 - 9.4401000E+00 0.3080910 - 4.3712000E+00 0.4483340 -Lu D - 1.9580000E+00 1.0000000 -Lu D - 7.2720000E-01 1.0000000 -Lu D - 2.4600000E-01 1.0000000 -Lu D - 7.4400000E-02 1.0000000 -Lu F - 1.7515590E+02 0.0041020 - 6.2890900E+01 0.0390860 - 2.8362400E+01 0.1470440 - 1.3247800E+01 0.2710920 - 6.1440000E+00 0.3456650 -Lu F - 2.7623000E+00 1.0000000 -Lu F - 1.1574000E+00 1.0000000 -Lu F - 4.2440000E-01 1.0000000 -Lu G - 1.6904080E+01 0.1980300 - 4.1852600E+00 0.7674100 -Lu G - 7.0086000E-01 1.0000000 -Lu S - 1.0433333E-02 1.0000000 -Lu P - 9.6970239E-03 1.0000000 -END - -basis "Hf_ma-tzvpp" SPHERICAL -Hf S - 2.4000000E+01 0.1936945 - 1.6000000E+01 -3.5064631 - 1.4400000E+01 4.3082581 - 1.0304505E+01 -0.9104581 -Hf S - 3.8426511E+00 1.0000000 -Hf S - 9.3296029E-01 1.0000000 -Hf S - 4.2615321E-01 1.0000000 -Hf S - 9.3366560E-02 1.0000000 -Hf S - 3.5532895E-02 1.0000000 -Hf P - 1.7000000E+01 -0.0303165 - 1.1738072E+01 0.1013928 - 4.9203967E+00 -0.2822792 - 1.1251726E+00 0.5203201 -Hf P - 5.4220114E-01 1.0000000 -Hf P - 2.5659448E-01 1.0000000 -Hf P - 6.5000000E-02 1.0000000 -Hf D - 3.9820623E+00 -0.0424460 - 1.3077988E+00 0.1840923 - 5.3272310E-01 0.4148442 -Hf D - 2.0564954E-01 1.0000000 -Hf D - 7.3099859E-02 1.0000000 -Hf F - 5.3104000E-01 1.0000000 -Hf F - 1.6537000E-01 1.0000000 -Hf G - 2.9036000E-01 1.0000000 -Hf S - 1.1844298E-02 1.0000000 -Hf P - 2.1666667E-02 1.0000000 -END - -basis "Ta_ma-tzvpp" SPHERICAL -Ta S - 2.4473651E+01 0.2059032 - 1.8721373E+01 -0.7467080 - 1.1500000E+01 3.4071364 - 1.0350000E+01 -2.8175488 -Ta S - 3.8436180E+00 1.0000000 -Ta S - 1.0202266E+00 1.0000000 -Ta S - 4.6774782E-01 1.0000000 -Ta S - 1.0323187E-01 1.0000000 -Ta S - 3.8674461E-02 1.0000000 -Ta P - 1.7000000E+01 -0.0325773 - 1.2008187E+01 0.1033629 - 5.0278761E+00 -0.2852652 - 1.1937124E+00 0.5179014 -Ta P - 5.7889707E-01 1.0000000 -Ta P - 2.7225199E-01 1.0000000 -Ta P - 6.5000000E-02 1.0000000 -Ta D - 3.9738796E+00 -0.0527993 - 1.4528885E+00 0.1855832 - 6.1042909E-01 0.4295907 -Ta D - 2.4216277E-01 1.0000000 -Ta D - 8.7909318E-02 1.0000000 -Ta F - 6.7066000E-01 1.0000000 -Ta F - 2.1031000E-01 1.0000000 -Ta G - 4.0165000E-01 1.0000000 -Ta S - 1.2891487E-02 1.0000000 -Ta P - 2.1666667E-02 1.0000000 -END - -basis "W_ma-tzvpp" SPHERICAL -W S - 3.0000000E+01 0.3224648 - 2.7000000E+01 -0.4669226 - 1.3078046E+01 0.4269956 -W S - 4.8100450E+00 1.0000000 -W S - 9.8497804E-01 1.0000000 -W S - 4.4910485E-01 1.0000000 -W S - 1.1448353E-01 1.0000000 -W S - 4.1720422E-02 1.0000000 -W P - 1.7000000E+01 -0.0378178 - 1.2431973E+01 0.1090567 - 5.1586218E+00 -0.2939996 - 1.2801455E+00 0.5156073 -W P - 6.2856791E-01 1.0000000 -W P - 2.9380424E-01 1.0000000 -W P - 6.5000000E-02 1.0000000 -W D - 7.4064737E+00 0.0869940 - 5.9026269E+00 -0.1766754 - 1.2984757E+00 0.5514570 - 5.7153509E-01 0.9531360 -W D - 2.3845527E-01 1.0000000 -W D - 9.1144267E-02 1.0000000 -W F - 8.0824000E-01 1.0000000 -W F - 2.5524000E-01 1.0000000 -W G - 5.1293000E-01 1.0000000 -W S - 1.3906807E-02 1.0000000 -W P - 2.1666667E-02 1.0000000 -END - -basis "Re_ma-tzvpp" SPHERICAL -Re S - 3.0000000E+01 0.3178072 - 2.7000000E+01 -0.4649232 - 1.3078046E+01 0.4572364 -Re S - 5.0352713E+00 1.0000000 -Re S - 1.0482706E+00 1.0000000 -Re S - 4.7708773E-01 1.0000000 -Re S - 1.2225857E-01 1.0000000 -Re S - 4.4007401E-02 1.0000000 -Re P - 1.8000000E+01 -0.0268910 - 1.2318606E+01 0.0997115 - 5.3719235E+00 -0.2928940 - 1.3506647E+00 0.5146630 -Re P - 6.6212817E-01 1.0000000 -Re P - 3.1071385E-01 1.0000000 -Re P - 7.0000000E-02 1.0000000 -Re D - 7.7352878E+00 0.0839018 - 6.0949444E+00 -0.1772226 - 1.3871105E+00 0.5523826 - 6.2324028E-01 0.9198011 -Re D - 2.6517329E-01 1.0000000 -Re D - 1.0321097E-01 1.0000000 -Re F - 9.4386000E-01 1.0000000 -Re F - 3.0018000E-01 1.0000000 -Re G - 6.2422000E-01 1.0000000 -Re S - 1.4669134E-02 1.0000000 -Re P - 2.3333333E-02 1.0000000 -END - -basis "Os_ma-tzvpp" SPHERICAL -Os S - 3.0000000E+01 0.3221300 - 2.7000000E+01 -0.4792292 - 1.3524730E+01 0.4746595 -Os S - 5.2402883E+00 1.0000000 -Os S - 1.1306661E+00 1.0000000 -Os S - 5.1689967E-01 1.0000000 -Os S - 1.3222954E-01 1.0000000 -Os S - 4.7220319E-02 1.0000000 -Os P - 1.5500000E+01 0.1601646 - 1.4000000E+01 -0.2320152 - 5.5458290E+00 0.2977259 - 1.4139502E+00 -0.5425324 -Os P - 6.8136687E-01 1.0000000 -Os P - 3.0911453E-01 1.0000000 -Os P - 5.2000000E-02 1.0000000 -Os D - 8.2945059E+00 0.0696482 - 6.3060397E+00 -0.1644423 - 1.4890109E+00 0.5515454 - 6.7315391E-01 0.8846137 -Os D - 2.8590805E-01 1.0000000 -Os D - 1.1058012E-01 1.0000000 -Os F - 1.0672900E+00 1.0000000 -Os F - 3.4222000E-01 1.0000000 -Os G - 7.5489000E-01 1.0000000 -Os S - 1.5740106E-02 1.0000000 -Os P - 1.7333333E-02 1.0000000 -END - -basis "Ir_ma-tzvpp" SPHERICAL -Ir S - 3.0000000E+01 0.3079790 - 2.7000000E+01 -0.4672636 - 1.3961974E+01 0.4716100 -Ir S - 5.3956978E+00 1.0000000 -Ir S - 1.2149129E+00 1.0000000 -Ir S - 5.5885744E-01 1.0000000 -Ir S - 1.4097974E-01 1.0000000 -Ir S - 5.0021925E-02 1.0000000 -Ir P - 1.5902664E+01 -0.1629072 - 1.4415831E+01 0.2348321 - 5.7597609E+00 -0.3030534 - 1.5008913E+00 0.5551298 -Ir P - 7.2348036E-01 1.0000000 -Ir P - 3.2785980E-01 1.0000000 -Ir P - 5.6000000E-02 1.0000000 -Ir D - 8.6321693E+00 0.0750001 - 6.5898192E+00 -0.1732697 - 1.5808380E+00 0.5506520 - 7.1827835E-01 0.8527364 -Ir D - 3.0571852E-01 1.0000000 -Ir D - 1.1827072E-01 1.0000000 -Ir F - 1.1885700E+00 1.0000000 -Ir F - 3.8426000E-01 1.0000000 -Ir G - 8.8556000E-01 1.0000000 -Ir S - 1.6673975E-02 1.0000000 -Ir P - 1.8666667E-02 1.0000000 -END - -basis "Pt_ma-tzvpp" SPHERICAL -Pt S - 3.0000000E+01 0.2714826 - 2.7000000E+01 -0.4222676 - 1.4408319E+01 0.4436158 -Pt S - 5.5335788E+00 1.0000000 -Pt S - 1.2986438E+00 1.0000000 -Pt S - 5.8759393E-01 1.0000000 -Pt S - 1.3845587E-01 1.0000000 -Pt S - 4.9204460E-02 1.0000000 -Pt P - 1.5500000E+01 -0.1567272 - 1.4000000E+01 0.2385341 - 6.1161212E+00 -0.3104138 - 1.5715586E+00 0.5647353 -Pt P - 7.5132511E-01 1.0000000 -Pt P - 3.3306467E-01 1.0000000 -Pt P - 5.7000000E-02 1.0000000 -Pt D - 8.3207938E+00 0.0629458 - 7.4207227E+00 -0.0902718 - 1.6570411E+00 0.1681253 - 7.3943570E-01 0.2504542 -Pt D - 3.0510856E-01 1.0000000 -Pt D - 1.1350405E-01 1.0000000 -Pt F - 1.3077100E+00 1.0000000 -Pt F - 4.2630000E-01 1.0000000 -Pt G - 1.0162300E+00 1.0000000 -Pt S - 1.6401487E-02 1.0000000 -Pt P - 1.9000000E-02 1.0000000 -END - -basis "Au_ma-tzvpp" SPHERICAL -Au S - 3.0000000E+01 0.2074923 - 2.7000000E+01 -0.3326789 - 1.4746824E+01 0.3830282 -Au S - 5.6017249E+00 1.0000000 -Au S - 1.3874162E+00 1.0000000 -Au S - 6.2923032E-01 1.0000000 -Au S - 1.4027518E-01 1.0000000 -Au S - 4.9379414E-02 1.0000000 -Au P - 1.5500000E+01 0.1500171 - 1.4000000E+01 -0.2360981 - 6.4227368E+00 0.3145890 - 1.6595602E+00 -0.5727967 -Au P - 7.9402914E-01 1.0000000 -Au P - 3.5125155E-01 1.0000000 -Au P - 4.5000000E-02 1.0000000 -Au D - 9.5524099E+00 0.0401456 - 7.2698887E+00 -0.0936909 - 1.7746497E+00 0.3174628 - 7.9960541E-01 0.4679519 -Au D - 3.3252279E-01 1.0000000 -Au D - 1.2445133E-01 1.0000000 -Au F - 1.4246900E+00 1.0000000 -Au F - 4.6834000E-01 1.0000000 -Au G - 1.1469000E+00 1.0000000 -Au S - 1.6459805E-02 1.0000000 -Au P - 1.5000000E-02 1.0000000 -END - -basis "Hg_ma-tzvpp" SPHERICAL -Hg S - 4.8013787E+01 0.0058008 - 2.1239875E+01 -0.1732817 - 1.5876101E+01 0.3641669 -Hg S - 5.5180532E+00 1.0000000 -Hg S - 1.5099145E+00 1.0000000 -Hg S - 7.0683482E-01 1.0000000 -Hg S - 1.6266266E-01 1.0000000 -Hg S - 5.6960589E-02 1.0000000 -Hg P - 1.7500000E+01 -0.0864572 - 1.5252595E+01 0.1532732 - 6.4404715E+00 -0.3027496 - 1.8180160E+00 0.5436129 -Hg P - 9.0067982E-01 1.0000000 -Hg P - 4.1304540E-01 1.0000000 -Hg P - 1.1845703E-01 1.0000000 -Hg P - 3.6087619E-02 1.0000000 -Hg D - 1.0028198E+01 0.0399224 - 7.5920661E+00 -0.0947742 - 1.9144256E+00 0.3116416 - 8.8641552E-01 0.4556708 -Hg D - 3.8154235E-01 1.0000000 -Hg D - 1.4880740E-01 1.0000000 -Hg F - 1.5521700E+00 1.0000000 -Hg F - 5.2431000E-01 1.0000000 -Hg G - 1.2895000E+00 1.0000000 -Hg S - 1.8986863E-02 1.0000000 -Hg P - 1.2029206E-02 1.0000000 -END - -basis "Tl_ma-tzvpp" SPHERICAL -Tl S - 7.2965038E+02 0.0001367 - 4.6665549E+01 0.0060443 - 2.0970449E+01 -0.2002207 - 1.4149589E+01 0.4080168 -Tl S - 2.0730134E+01 -0.0718611 - 6.1527631E+00 0.9805751 -Tl S - 1.5757324E+00 1.0000000 -Tl S - 7.4980169E-01 1.0000000 -Tl S - 1.9536816E-01 1.0000000 -Tl S - 7.0878767E-02 1.0000000 -Tl P - 1.5383853E+01 0.6171795 - 1.4814930E+01 -0.7285924 - 6.7261254E+00 0.4043820 -Tl P - 1.9626182E+00 0.4315766 - 1.0331858E+00 0.3923040 - 5.3837446E-01 0.1400741 -Tl P - 2.4446612E-01 1.0000000 -Tl P - 9.0785377E-02 1.0000000 -Tl P - 3.3401321E-02 1.0000000 -Tl D - 5.7606820E+01 0.0001605 - 9.7368867E+00 0.0244566 - 6.9256202E+00 -0.0699148 - 2.1396231E+00 0.1949627 - 1.0836187E+00 0.2973163 - 5.2356298E-01 0.2372871 -Tl D - 2.3842309E-01 1.0000000 -Tl D - 9.5000000E-02 1.0000000 -Tl F - 2.8435000E-01 1.0000000 -Tl F - 9.5000000E-01 1.0000000 -Tl S - 2.3626256E-02 1.0000000 -Tl P - 1.1133774E-02 1.0000000 -END - -basis "Pb_ma-tzvpp" SPHERICAL -Pb S - 5.9161124E+02 0.0002213 - 4.6757233E+01 0.0056962 - 2.0746463E+01 -0.2137406 - 1.4610796E+01 0.4050262 -Pb S - 2.0222638E+01 -0.0835419 - 6.4767325E+00 0.9791089 -Pb S - 1.6600601E+00 1.0000000 -Pb S - 8.0431655E-01 1.0000000 -Pb S - 2.2627039E-01 1.0000000 -Pb S - 8.4014531E-02 1.0000000 -Pb P - 1.5189102E+01 0.6195230 - 1.4693144E+01 -0.7249850 - 6.8705890E+00 0.3768001 -Pb P - 2.2021426E+00 0.4019628 - 1.2209125E+00 0.4605813 - 6.3367560E-01 0.1936766 -Pb P - 2.8202837E-01 1.0000000 -Pb P - 1.1333376E-01 1.0000000 -Pb P - 4.3948707E-02 1.0000000 -Pb D - 6.1315370E+01 0.0003387 - 1.2372196E+01 0.0137887 - 6.9254945E+00 -0.0759796 - 2.3319540E+00 0.2811378 - 1.2108730E+00 0.4447451 - 6.0090479E-01 0.3532687 -Pb D - 2.8135870E-01 1.0000000 -Pb D - 1.1500000E-01 1.0000000 -Pb F - 2.8962000E-01 1.0000000 -Pb F - 1.0000000E+00 1.0000000 -Pb S - 2.8004844E-02 1.0000000 -Pb P - 1.4649569E-02 1.0000000 -END - -basis "Bi_ma-tzvpp" SPHERICAL -Bi S - 7.1641435E+02 0.0003125 - 8.3806059E+01 0.0017625 - 2.1116963E+01 -0.2191098 - 1.5491448E+01 0.4041122 -Bi S - 2.3239855E+01 -0.0682558 - 6.6474255E+00 0.9788805 -Bi S - 1.7617744E+00 1.0000000 -Bi S - 8.7252866E-01 1.0000000 -Bi S - 2.5618896E-01 1.0000000 -Bi S - 9.7073913E-02 1.0000000 -Bi P - 1.5249645E+01 0.7456036 - 1.4846176E+01 -0.8557864 - 7.0636827E+00 0.4014916 -Bi P - 2.5881256E+00 0.3554273 - 1.5020208E+00 0.6397699 - 7.6732724E-01 0.3233277 -Bi P - 3.2797649E-01 1.0000000 -Bi P - 1.3820336E-01 1.0000000 -Bi P - 5.5137331E-02 1.0000000 -Bi D - 6.6404482E+01 0.0003810 - 1.3858427E+01 0.0107462 - 7.0654519E+00 -0.0719476 - 2.5252144E+00 0.2619597 - 1.3419585E+00 0.4259475 - 6.8340941E-01 0.3368033 -Bi D - 3.2934755E-01 1.0000000 -Bi D - 1.4000000E-01 1.0000000 -Bi F - 3.1271000E-01 1.0000000 -Bi F - 1.0500000E+00 1.0000000 -Bi S - 3.2357971E-02 1.0000000 -Bi P - 1.8379110E-02 1.0000000 -END - -basis "Po_ma-tzvpp" SPHERICAL -Po S - 6.7448212E+03 0.0000769 - 7.4441893E+02 0.0007128 - 1.3104029E+02 0.0022058 - 1.9662021E+01 -0.6436471 - 1.6623026E+01 0.9199715 -Po S - 2.3094003E+01 -0.0704044 - 6.9707398E+00 0.9788654 -Po S - 1.8497378E+00 1.0000000 -Po S - 9.3082999E-01 1.0000000 -Po S - 2.8673026E-01 1.0000000 -Po S - 1.0979212E-01 1.0000000 -Po P - 2.5399024E+02 0.0000839 - 9.8712719E+00 0.2457271 - 7.4489893E+00 -0.4429776 -Po P - 8.9027395E+00 -0.1379825 - 5.7414667E+00 0.2630401 - 1.9896330E+00 0.6622585 - 9.4703211E-01 0.3954705 -Po P - 3.7071136E-01 1.0000000 -Po P - 1.5554706E-01 1.0000000 -Po P - 6.1173721E-02 1.0000000 -Po D - 6.7943077E+01 0.0004892 - 1.4914220E+01 0.0101571 - 7.2973948E+00 -0.0699433 - 2.6826784E+00 0.2624473 - 1.4374143E+00 0.4270236 - 7.3903797E-01 0.3250244 -Po D - 3.5838153E-01 1.0000000 -Po D - 1.5000000E-01 1.0000000 -Po F - 3.3275000E-01 1.0000000 -Po F - 1.4000000E+00 1.0000000 -Po S - 3.6597374E-02 1.0000000 -Po P - 2.0391240E-02 1.0000000 -END - -basis "At_ma-tzvpp" SPHERICAL -At S - 3.6359809E+03 0.0001257 - 5.3764130E+02 0.0007595 - 9.1600031E+01 0.0025791 - 2.0200006E+01 -0.5477219 - 1.6893874E+01 0.7841751 -At S - 1.8177217E+01 -0.1302363 - 7.2317852E+00 0.9647357 -At S - 1.9496200E+00 1.0000000 -At S - 9.9226695E-01 1.0000000 -At S - 3.1957179E-01 1.0000000 -At S - 1.2342540E-01 1.0000000 -At P - 2.1681519E+02 0.0001698 - 1.0592298E+01 0.2268376 - 7.4596585E+00 -0.4733685 -At P - 8.9484156E+00 -0.1501295 - 5.9694592E+00 0.2704814 - 2.1099088E+00 0.6367122 - 1.0236370E+00 0.3805747 -At P - 4.2186357E-01 1.0000000 -At P - 1.7757132E-01 1.0000000 -At P - 6.9670887E-02 1.0000000 -At D - 7.0619633E+01 0.0005997 - 1.6212096E+01 0.0093446 - 7.3607401E+00 -0.0707484 - 2.9309053E+00 0.2403737 - 1.6085415E+00 0.4184137 - 8.4194163E-01 0.3283265 -At D - 4.1335678E-01 1.0000000 -At D - 1.7400000E-01 1.0000000 -At F - 3.7408000E-01 1.0000000 -At F - 1.8000000E+00 1.0000000 -At S - 4.1141799E-02 1.0000000 -At P - 2.3223629E-02 1.0000000 -END - -basis "Rn_ma-tzvpp" SPHERICAL -Rn S - 5.1877442E+03 0.0001610 - 7.6814491E+02 0.0010508 - 1.5935182E+02 0.0027375 - 2.1863433E+01 -0.5504590 - 1.8388690E+01 0.7832137 -Rn S - 2.4816226E+01 -0.0826368 - 7.2923302E+00 1.0926256 -Rn S - 2.0850437E+00 1.0000000 -Rn S - 1.0915246E+00 1.0000000 -Rn S - 3.4915708E-01 1.0000000 -Rn S - 1.3648423E-01 1.0000000 -Rn P - 1.9468919E+02 0.0002627 - 1.1210014E+01 0.1995230 - 7.5298316E+00 -0.4599448 -Rn P - 9.0845000E+00 -0.2309392 - 6.2631490E+00 0.3974761 - 2.2545194E+00 0.8302669 - 1.1180667E+00 0.5146701 -Rn P - 4.7444493E-01 1.0000000 -Rn P - 2.0172355E-01 1.0000000 -Rn P - 7.9503144E-02 1.0000000 -Rn D - 7.5302724E+01 0.0007359 - 1.7965914E+01 0.0089491 - 7.3741298E+00 -0.0766417 - 3.2296259E+00 0.2297540 - 1.7937841E+00 0.4399150 - 9.4633320E-01 0.3525940 -Rn D - 4.6860482E-01 1.0000000 -Rn D - 2.0000000E-01 1.0000000 -Rn F - 4.1806000E-01 1.0000000 -Rn F - 2.1000000E+00 1.0000000 -Rn S - 4.5494743E-02 1.0000000 -Rn P - 2.6501048E-02 1.0000000 -END - diff --git a/src/basis/libraries/qmmm_zhang_3-21g_ecp b/src/basis/libraries/qmmm_zhang_3-21g_ecp index 6bda668be1..bdab9f7106 100644 --- a/src/basis/libraries/qmmm_zhang_3-21g_ecp +++ b/src/basis/libraries/qmmm_zhang_3-21g_ecp @@ -1,8 +1,3 @@ -# QMMM Zhang 3-21G ecp -# Elements References -# -------- ---------- -# F : Y. Zhang, T.-S. Lee, W. Yang, J. Chem. Phys. 110, 46–54 (1999) -# ecp "F_qmmm zhang 3-21g ecp" F nelec 2 # down to carbon F ul diff --git a/src/basis/libraries/qmmm_zhang_6-31gs_ecp b/src/basis/libraries/qmmm_zhang_6-31gs_ecp index 98f76e3dfb..44ecda07a0 100644 --- a/src/basis/libraries/qmmm_zhang_6-31gs_ecp +++ b/src/basis/libraries/qmmm_zhang_6-31gs_ecp @@ -1,8 +1,3 @@ -# QMMM Zhang 6-31G* ecp -# Elements References -# -------- ---------- -# F : Y. Zhang, T.-S. Lee, W. Yang, J. Chem. Phys. 110, 46–54 (1999) -# ecp "F_qmmm zhang 6-31G* ecp" F nelec 2 # down to carbon F ul diff --git a/src/bq/bq_data.F b/src/bq/bq_data.F index b4fe4c6909..87c02b8639 100644 --- a/src/bq/bq_data.F +++ b/src/bq/bq_data.F @@ -664,7 +664,7 @@ c local variables & 0, MA_ERR) if (oprint) then - call util_print_centered(luout, + call util_print_centered(6, > "Bq Structure Information (Angstroms)", > 36, .true.) @@ -674,7 +674,7 @@ c local variables c == tally up bq charges == bq_charge_total = 0.d0 do i=1,bq_ncent(handle) - write(luout,FMT=9000) + write(6,FMT=9000) c > i,(dbl_mb(i_c+3*(i-1)+k-1),k=1,3), > i,(dbl_mb(i_c+3*(i-1)+k-1)*0.529177249d00,k=1,3), > dbl_mb(i_q+i-1) diff --git a/src/config/32_to_64 b/src/config/32_to_64 index 32566dcc0e..c3836b138a 100755 --- a/src/config/32_to_64 +++ b/src/config/32_to_64 @@ -10,8 +10,19 @@ if [[ -z "${NWCHEM_TOP}" ]]; then MYPWD=`pwd` NWCHEM_TOP=`echo ${MYPWD}/${DIRUTIL} | sed -e 's/\/src.*//' ` fi -pythonexe=python -pythonscript=${NWCHEM_TOP}/src/config/32_to_64.py + if [ -x /msrc/apps/bin/perl ]; then + perlexe=/msrc/apps/bin/perl + elif [ -x /usr/local/bin/perl ]; then + perlexe=/usr/local/bin/perl + elif [ -x /usr/local/gnu/bin/perl ]; then + perlexe=/usr/local/gnu/bin/perl + elif [ -x /usr/gnu/bin/perl ]; then + perlexe=/usr/gnu/bin/perl + else +# assume perl is in your path + perlexe=perl + fi + perlscript=${NWCHEM_TOP}/src/config/32_to_64.pl JOB_LIMIT=6 @@ -20,18 +31,16 @@ pythonscript=${NWCHEM_TOP}/src/config/32_to_64.py for file in "$@" do -if [ -f "$file" ]; then + echo converting "$file" to 64-bit integers for BLAS/LAPACK - ($pythonexe $pythonscript $file) & + ($perlexe $perlscript $file) & let njob++ if [ $njob -gt $JOB_LIMIT ]; then wait let njob=0 fi -else - echo "!!!!file missing: " "$file" -fi + done if [ $njob -gt 0 ] ; then diff --git a/src/config/32_to_64.py b/src/config/32_to_64.py deleted file mode 100644 index d6bfae11a3..0000000000 --- a/src/config/32_to_64.py +++ /dev/null @@ -1,218 +0,0 @@ -#!/usr/bin/env python3 -""" -Python script to do transliteration from "single" values to "double" values -Usage: python 32_to_64.py file1.f [file2.f ...] -Original Perl script: - Written: 3/14/97 - By: Ricky A. Kendall - High Performance Computational Chemistry Group - Theory Modeling and Simulation Program [2] - -Converted from Perl to Python using Claude (claude-4-5-opus-4-5-20251101-v1) -Optimizations applied: - - Early exits to skip unnecessary processing - - Reduced redundant regex passes - - Combined line-type checks - - Precompiled regex patterns - - Lookahead for correct underscore boundary matching -""" - -import os -import sys -import re - -debug = False - - -def copy_case(from_str, to_str): - """Take case from 'from_str' and apply it to 'to_str' and return that new string""" - result = [] - for i, char in enumerate(to_str): - if i < len(from_str): - if from_str[i].isupper(): - result.append(char.upper()) - elif from_str[i].islower(): - result.append(char.lower()) - else: - result.append(char) - else: - result.append(char) - return ''.join(result) - - -class ConversionPattern: - """Holds precompiled regex patterns for a single from/to conversion pair""" - - def __init__(self, from_str, to_str): - self.from_str = from_str - self.to_str = to_str - self.from_str_upper = from_str.upper() - # Precompile all regex patterns - escaped = re.escape(from_str) - - # Pattern for finding the from_str (case insensitive) - self.search_pattern = re.compile(escaped, re.IGNORECASE) - - # Pattern for Fortran continuation lines (5 spaces + non-space) - self.fortran_pattern = re.compile( - r'([ ]{5}.)' + escaped + r'(?=_|\W)', - re.IGNORECASE - ) - - # Pattern for general substitution - # Use capturing group for preceding \W (consumed, restored via group(1)) - # Use lookahead (?=_|\W) so underscore after pattern is not consumed [2] - # This correctly handles: void ycopy_() -> void dcopy_() - self.general_pattern = re.compile( - r'(\W)' + escaped + r'(?=_|\W)', - re.IGNORECASE - ) - - -def load_data_file(): - """Load the from/to conversion pairs from the data file and precompile patterns""" - patterns = [] - - data_path = os.path.dirname(os.path.abspath(__file__)) - data_path = os.path.join(data_path, "data.64_to_32") - - if debug: - print(f"Data path: {data_path}") - - try: - with open(data_path, 'r') as data_file: - for line in data_file: - if line and not line.startswith('#'): - tokens = line.split() - if len(tokens) >= 2: - # For 32_to_64: tokens[1] is "from", tokens[0] is "to" [2] - patterns.append(ConversionPattern(tokens[1], tokens[0])) - except IOError: - sys.exit(f"Unable to open: {data_path}") - - if debug: - print(f"Loaded {len(patterns)} conversion patterns") - - return patterns - - -def process_line(line, patterns, line_upper): - """ - Process a single line with all conversion patterns. - Uses early exits and optimized regex passes [2] - """ - # Early exit: Skip comment lines (Fortran style) or empty lines [2] - if not line or line[0] in ('c', 'C', '*') or line.strip() == '': - return line - - # Early exit: Quick check if any pattern might match using uppercase comparison - has_potential_match = any(conv.from_str_upper in line_upper for conv in patterns) - if not has_potential_match: - return line - - # Determine line type once (not for each pattern) [2] - is_fortran_continuation = ( - line.startswith(' ') and len(line) > 5 and not line[5].isspace() - ) - # Matches lines starting with space or tab [2] - is_general_line = len(line) > 0 and line[0] in ' \t' - # Matches any line starting with space or non-whitespace char [2] - # ^[ \S] in Perl matches virtually every non-empty line - # including C declarations like "void ycopy_()" - is_declaration_line = len(line) > 0 and (line[0] == ' ' or not line[0].isspace()) - - # Process each conversion pattern - for conv in patterns: - # Early exit: Skip if pattern not in line (case-insensitive quick check) - if conv.from_str_upper not in line_upper: - continue - - match = conv.search_pattern.search(line) - if not match: - continue - - # Found a match - compute replacement - froom = match.start() - toot = copy_case( - line[froom:froom + len(conv.from_str)], - conv.to_str - ) - - # Apply Fortran continuation substitution [2] - if is_fortran_continuation: - line = conv.fortran_pattern.sub( - lambda m: m.group(1) + toot, - line - ) - - # Apply general substitution for tab/space lines [2] - if is_general_line: - line = conv.general_pattern.sub( - lambda m: m.group(1) + toot, - line - ) - - # Apply declaration substitution for C-style lines [2] - # Handles cases like "void ycopy_()" where line starts with non-space - if is_declaration_line: - line = conv.general_pattern.sub( - lambda m: m.group(1) + toot, - line - ) - - # Update line_upper after substitution for subsequent patterns - line_upper = line.upper() - - return line - - -def process_file(file_path, patterns): - """Process a single file and perform transliteration""" - pid = os.getpid() - orgfile = file_path - filebak = f"{file_path}.{pid}" - - if debug: - print(f"Processing: {file_path}") - print(f"Backup file: {filebak}") - - # Rename original to backup [2] - os.rename(file_path, filebak) - - try: - with open(filebak, 'r') as fh_in: - with open(orgfile, 'w') as fh_out: - for line in fh_in: - line_upper = line.upper() - processed_line = process_line(line, patterns, line_upper) - fh_out.write(processed_line) - except IOError as e: - sys.exit(f"Can't open file: {e}") - - # Remove backup [2] - os.unlink(filebak) - - -def main(): - if debug: - print(f"Arguments: {sys.argv[1:]}") - - # Load patterns once (precompiled) - patterns = load_data_file() - - if len(patterns) == 0: - sys.exit("Fatal sngl2dbl error: No conversion patterns loaded") - - files = sys.argv[1:] - - if len(files) == 0: - print("Usage: python 32_to_64.py file1.f [file2.f ...]") - sys.exit(1) - - # Process each file sequentially - for file_path in files: - process_file(file_path, patterns) - - -if __name__ == "__main__": - main() diff --git a/src/config/64_to_32 b/src/config/64_to_32 index 27a69ea557..dcf6fae198 100755 --- a/src/config/64_to_32 +++ b/src/config/64_to_32 @@ -10,35 +10,39 @@ if [[ -z "${NWCHEM_TOP}" ]]; then MYPWD=`pwd` NWCHEM_TOP=`echo ${MYPWD}/${DIRUTIL} | sed -e 's/\/src.*//' ` fi -pythonexe=python -pythonscript=${NWCHEM_TOP}/src/config/64_to_32.py -filecheck="/tmp/myfail.txt" + if [ -x /msrc/apps/bin/perl ]; then + perlexe=/msrc/apps/bin/perl + elif [ -x /usr/local/bin/perl ]; then + perlexe=/usr/local/bin/perl + elif [ -x /usr/local/gnu/bin/perl ]; then + perlexe=/usr/local/gnu/bin/perl + elif [ -x /usr/gnu/bin/perl ]; then + perlexe=/usr/gnu/bin/perl + else +# assume perl is in your path + perlexe=perl + fi + perlscript=${NWCHEM_TOP}/src/config/64_to_32.pl + -rm -f $filecheck JOB_LIMIT=6 njob=0 - nfail=0 + for file in "$@" do if [ -f "$file" ]; then echo converting "$file" to 32-bit integers for BLAS/LAPACK - ($pythonexe $pythonscript $file ; if [ $? == 123 ]; then echo $file> $filecheck;fi ) & + ($perlexe $perlscript $file) & let njob++ if [ $njob -gt $JOB_LIMIT ]; then wait let njob=0 fi -else - echo "!!!!file missing: " "$file" fi done + if [ $njob -gt 0 ] ; then wait fi -if [ -f $filecheck ]; then - echo 'Error: DOS file '$(cat $filecheck) - exit 1 -fi - diff --git a/src/config/64_to_32.py b/src/config/64_to_32.py deleted file mode 100644 index ae6b6f8d40..0000000000 --- a/src/config/64_to_32.py +++ /dev/null @@ -1,238 +0,0 @@ -#!/usr/bin/env python3 -""" -Python script to do transliteration from "double" values to "8wrap" values -Usage: python 64_to_32.py file1.f [file2.f ...] - -Original Perl script: - Written: 3/14/97 - By: Ricky A. Kendall - -Converted from Perl to Python using Claude (claude-4-5-opus-4-5-20251101-v1) -Optimizations applied: - - Early exits to skip unnecessary processing - - Reduced redundant regex passes - - Combined line-type checks - - Precompiled regex patterns - - Lookahead for correct underscore boundary matching -""" - -import os -import sys -import re -import subprocess # nosec B404 - -debug = False - - -def copy_case(from_str, to_str): - """Take case from 'from_str' and apply it to 'to_str' and return that new string""" - result = [] - for i, char in enumerate(to_str): - if i < len(from_str): - if from_str[i].isupper(): - result.append(char.upper()) - elif from_str[i].islower(): - result.append(char.lower()) - else: - result.append(char) - else: - result.append(char) - return ''.join(result) - - -class ConversionPattern: - """Holds precompiled regex patterns for a single from/to conversion pair""" - - def __init__(self, from_str, to_str): - self.from_str = from_str - self.to_str = to_str - self.from_str_upper = from_str.upper() - - # Precompile all regex patterns - escaped = re.escape(from_str) - - # Pattern for finding the from_str (case insensitive) - self.search_pattern = re.compile(escaped, re.IGNORECASE) - - # Pattern for Fortran continuation lines (5 spaces + non-space) - self.fortran_pattern = re.compile( - r'([ ]{5}.)' + escaped + r'(?=_\(|\W)', - re.IGNORECASE - ) - - # Pattern for general substitution - # Use capturing group for preceding \W (consumed, restored via group(1)) - # Lookahead (?=_\(|\W) matches underscore only when followed by ( [1] - # This correctly handles: - # DCOPY_() -> YCOPY_() (matches - underscore followed by paren) - # DCOPY_OMP() -> DCOPY_OMP() (no match - underscore followed by letter) - # dcopy( -> ycopy( (matches - non-word char after) - self.general_pattern = re.compile( - r'(\W)' + escaped + r'(?=_\(|\W)', - re.IGNORECASE - ) - - -def load_data_file(): - """Load the from/to conversion pairs from the data file and precompile patterns""" - patterns = [] - - data_path = os.path.dirname(os.path.abspath(__file__)) - data_path = os.path.join(data_path, "data.64_to_32") - - if debug: - print(f"Data path: {data_path}") - - try: - with open(data_path, 'r') as data_file: - for line in data_file: - if line and not line.startswith('#'): - tokens = line.split() - if len(tokens) >= 2: - # For 64_to_32: tokens[0] is "from", tokens[1] is "to" [1] - patterns.append(ConversionPattern(tokens[0], tokens[1])) - except IOError: - sys.exit(f"Unable to open: {data_path}") - - if debug: - print(f"Loaded {len(patterns)} conversion patterns") - - return patterns - - -# Precompile line-type detection patterns (used for every line) -FORTRAN_CONTINUATION = re.compile(r'^[ ]{5}[^\s]') - - -def process_line(line, patterns, line_upper): - """ - Process a single line with all conversion patterns. - Uses early exits and optimized regex passes. - """ - # Early exit: Skip comment lines (Fortran style) or empty lines [1] - if not line or line[0] in ('c', 'C', '*') or line.strip() == '': - return line - - # Early exit: Quick check if any pattern might match using uppercase comparison - # This avoids regex overhead for lines with no potential matches - has_potential_match = False - for conv in patterns: - if conv.from_str_upper in line_upper: - has_potential_match = True - break - - if not has_potential_match: - return line - - # Determine line type once (not for each pattern) [1] - is_fortran_continuation = line.startswith(' ') and len(line) > 5 and not line[5].isspace() - is_general_line = len(line) > 0 and line[0] in ' \t' - # Matches any line starting with space or non-whitespace char [1] - # ^[ \S] in Perl matches virtually every non-empty line - # including C declarations like "void dcopy_()" - is_declaration_line = len(line) > 0 and (line[0] == ' ' or not line[0].isspace()) - - # Process each conversion pattern - for conv in patterns: - # Early exit: Skip if pattern not in line (case-insensitive quick check) - if conv.from_str_upper not in line_upper: - continue - - match = conv.search_pattern.search(line) - if not match: - continue - - # Found a match - compute replacement - froom = match.start() - toot = copy_case( - line[froom:froom + len(conv.from_str)], - conv.to_str - ) - - # Apply Fortran continuation substitution [1] - if is_fortran_continuation: - line = conv.fortran_pattern.sub( - lambda m: m.group(1) + toot, - line - ) - - # Apply general substitution for tab/space lines [1] - if is_general_line: - line = conv.general_pattern.sub( - lambda m: m.group(1) + toot, - line - ) - - # Apply declaration substitution for C-style lines [1] - # Handles cases like "void dcopy_()" where line starts with non-space - if is_declaration_line: - line = conv.general_pattern.sub( - lambda m: m.group(1) + toot, - line - ) - - # Update line_upper after substitution for subsequent patterns - line_upper = line.upper() - - return line - - -def process_file(file_path, patterns): - """Process a single file and perform transliteration""" - pid = os.getpid() - orgfile = file_path - filebak = f"{file_path}.{pid}" - - if debug: - print(f"Processing: {file_path}") - print(f"Backup file: {filebak}") - - # Runs the Linux 'file' command - - result = subprocess.run(['file', file_path], shell=False, capture_output=True, text=True) # nosec - - # DOS files output contains "with CRLF line terminators" - if "CRLF" in result.stdout: - print(f"ERROR: DOS file with CRLF {file_path}", file=sys.stderr) - sys.exit(123) - - # Rename original to backup [1] - os.rename(file_path, filebak) - - try: - with open(filebak, 'r') as fh_in: - with open(orgfile, 'w') as fh_out: - for line in fh_in: - line_upper = line.upper() - processed_line = process_line(line, patterns, line_upper) - fh_out.write(processed_line) - except IOError as e: - sys.exit(f"Can't open file: {e}") - - # Remove backup [1] - os.unlink(filebak) - - -def main(): - if debug: - print(f"Arguments: {sys.argv[1:]}") - - # Load patterns once (precompiled) - patterns = load_data_file() - - if len(patterns) == 0: - sys.exit("Fatal dbl2sngl error: No conversion patterns loaded") - - files = sys.argv[1:] - - if len(files) == 0: - print("Usage: python 64_to_32.py file1.f [file2.f ...]") - sys.exit(1) - - # Process each file sequentially - for file_path in files: - process_file(file_path, patterns) - - -if __name__ == "__main__": - main() diff --git a/src/config/makefile.h b/src/config/makefile.h index e020ac1267..8cfe99344a 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -20,7 +20,7 @@ # For development tree #RELEASE := # For current release tree -RELEASE := 7.3.1 +RELEASE := 7.3.0 # ifndef NWCHEM_TOP @@ -287,14 +287,6 @@ endif # their header files are needed for dependency analysis of # other NWChem modules ifdef USE_INTERNALBLAS - ifneq ($(or $(BLASOPT),$(LAPACK_LIB),$(BLAS_LIB)),) - $(info ) - $(info You must unset) - $(info BLASOPT ,LAPACK_LIB and BLAS_LIB) - $(info when using USE_INTERNALBLAS ) - $(info ) - $(error ) - endif NW_CORE_SUBDIRS += blas lapack endif ifdef USE_LIBXC @@ -313,10 +305,10 @@ ifdef BUILD_OPENBLAS NW_CORE_SUBDIRS += libext #bail out if BLASOPT or LAPACK_LIB or BLAS_LIB are defined by user - ifneq ($(or $(BLASOPT),$(LAPACK_LIB),$(BLAS_LIB),$(USE_INTERNALBLAS)),) + ifneq ($(or $(BLASOPT),$(LAPACK_LIB),$(BLAS_LIB)),) $(info ) $(info You must unset) - $(info USE_INTERNALBLAS, BLASOPT ,LAPACK_LIB and BLAS_LIB) + $(info BLASOPT ,LAPACK_LIB and BLAS_LIB) $(info when using BUILD_OPENBLAS ) $(info ) $(error ) @@ -384,23 +376,9 @@ ifdef BUILD_ELPA # endif ifndef SCALAPACK_SIZE - SCALAPACK_SIZE = 8 - endif - ELPA := -L$(NWCHEM_TOP)/src/libext/lib -lnwc_elpa -I$(NWCHEM_TOP)/src/libext/include/elpa/modules - ifdef ELPA_NVIDIA - ifdef CUDA_ROOT - ELPA := $(ELPA) -L$(CUDA_ROOT)/lib64 -# ELPA := $(ELPA) $(shell PKG_CONFIG_PATH=$(NWCHEM_TOP)/src/libext/lib/pkgconfig pkg-config --libs-only-l elpa | sed -e 's/-lelpa//g') - ELPA := $(ELPA) -lcusolver -lcudart -lcublasLt -lcublas - ELPA := $(ELPA) -lstdc++ - else - $(info ) - $(info please set the env. variable CUDA_ROOT) - $(info when compiling ELPA for Nvidia GPUs) - $(info ) - $(error ) - endif + SCALAPACK_SIZE=8 endif + ELPA=-L$(NWCHEM_TOP)/src/libext/lib -lnwc_elpa -I$(NWCHEM_TOP)/src/libext/include/elpa/modules endif @@ -1379,11 +1357,7 @@ ifeq ($(TARGET),MACX64) ifdef USE_OPENMP FOPTIONS += -fopenmp - ifneq (,$(wildcard ${HOMEBREW_PREFIX}/opt/libomp/lib/libomp.a)) - LDOPTIONS += -L$(HOMEBREW_PREFIX)/opt/libomp/lib -lomp - else - LDOPTIONS += -fopenmp - endif + LDOPTIONS += -fopenmp endif ifeq ($(USE_FLANG),1) diff --git a/src/config/makelib.h b/src/config/makelib.h index 9d52eae316..66d3540187 100644 --- a/src/config/makelib.h +++ b/src/config/makelib.h @@ -264,7 +264,7 @@ endif endif # QUICKBUILD ifdef CONVERT_ALL 64_to_32: - $(CNFDIR)/64_to_32 *.F *.f *.c *.f90 *fh + $(CNFDIR)/64_to_32 *.F *.f *.c *.f90 ifdef SUBDIRS $(MAKESUBDIRS) endif diff --git a/src/ddscf/localize.F b/src/ddscf/localize.F index e38da3de6c..622026506f 100644 --- a/src/ddscf/localize.F +++ b/src/ddscf/localize.F @@ -227,7 +227,6 @@ c #include "geom.fh" #include "bas.fh" #include "util.fh" -#include "stdio.fh" c c Localize the nloc orbitals in iloc() by mixing with each other c @@ -252,10 +251,10 @@ c locpow (localization sum exponent) should be 2 or 4 gamma_tol = 1d-10 c if (ga_nodeid() .eq. 0) then - write(luout,9001) + write(6,9001) 9001 format(/10x,' iter Max. delocal Mean delocal Converge'/ & 10x,' ---- ------------ ------------ --------') - call util_flush(luout) + call util_flush(6) end if c dprev = 0.0d0 @@ -282,7 +281,7 @@ c end do qs = qs + qas**2 end do -* write(luout,*) ' ds ', s, 1.0d0/qs +* write(6,*) ' ds ', s, 1.0d0/qs dmax = max(dmax, 1.0d0/qs) d = d + 1.0d0/qs end do @@ -299,9 +298,9 @@ c call ga_dgop(2, d , 1, '+') c if (ga_nodeid() .eq. 0) then - write(luout,'(10x, i5, 2f15.10, 1p,d12.2,d12.2)') + write(6,'(10x, i5, 2f15.10, 1p,d12.2,d12.2)') & iter, dmax, d/dble(nloc), gamma_max - call util_flush(luout) + call util_flush(6) end if call ga_sync c @@ -319,7 +318,7 @@ c if (tt .le. nloc) then s = iloc(ss) t = iloc(tt) -* write(luout,*) nloc, neven, set, pair, ss, tt, s, t +* write(6,*) nloc, neven, set, pair, ss, tt, s, t call ga_get(g_c, 1, nbf, s, s, c(1,1), 1) call ga_get(g_sc, 1, nbf, s, s,sc(1,1), 1) call ga_get(g_c, 1, nbf, t, t, c(1,2), 1) @@ -409,7 +408,6 @@ c #include "geom.fh" #include "bas.fh" #include "util.fh" -#include "stdio.fh" c c Localize the nloc orbitals in iloc(*) by mixing with each other c @@ -443,17 +441,17 @@ c u21 = util_random(12345) c if (ga_nodeid() .eq. 0) then - write(luout,9001) + write(6,9001) 9001 format(/10x,' iter Max. dipole2 Mean dipole2 Converge'/ & 10x,' ---- ------------ ------------ --------') - call util_flush(luout) + call util_flush(6) end if c dprev = 0.0d0 gamma_max = 0.0d0 call ga_distribution(g_uc(1), ga_nodeid(), I ilo, ihi, jlo, jhi) - do iter = 1, 900 + do iter = 1, 100 call ga_sync nrot = 0 c @@ -498,9 +496,9 @@ c call ga_dgop(2, d , 1, '+') c if (ga_nodeid() .eq. 0) then - write(luout,'(10x, i5, 2f17.8, 1p,2d12.2)') + write(6,'(10x, i5, 2f17.8, 1p,2d12.2)') & iter, dmax, d/dble(nloc), gamma_max - call util_flush(luout) + call util_flush(6) end if call ga_sync c @@ -523,7 +521,7 @@ cold do pair = 1+ga_nodeid(), neven/2, ga_nnodes() c if g_uxc.s belongs to ga_nodeid, do if(s.ge.jlo.and.s.le.jhi) then t = iloc(tt) -* write(luout,*) nloc, neven, set, pair, ss, tt, s, t +* write(6,*) nloc, neven, set, pair, ss, tt, s, t call ga_get(g_c,ilo, ihi, s, s, c(1,1), 1) call ga_get(g_c,ilo, ihi, t, t, c(1,2), 1) do x = 1, 4 @@ -549,7 +547,7 @@ c ast = ast + u12*u12 - 0.25d0*(u1-u2)**2 bst = bst + u12*(u1 - u2) if (abs(u12-u21)/max(1.0d0,abs(u12)).gt.1d-8) then - write(luout,*) ' U12, U21 ', u12, u21 + write(6,*) ' U12, U21 ', u12, u21 call errquit('bad u12', 0, UNKNOWN_ERR) endif end do @@ -586,16 +584,13 @@ c call ga_sync end do ! do set end do ! do iter - if(ga_nodeid().eq.0) write(luout,*) - W ' WARNING: Foster-Boys solver not converged' c 1000 continue c c Analyze localization of each mo c if (ga_nodeid() .eq. 0) then - write(luout,*) - write(luout,*) ' Orbital Localization Analysis by atom' + write(6,*) do ss = 1, nloc s = iloc(ss) call ga_get(g_c, 1, nbf, s, s, c(1,1), 1) @@ -626,10 +621,10 @@ c end if end do end do - write(luout,9002) s, (list(a), pop(a), a=1,nlist) + write(6,9002) s, (list(a), pop(a), a=1,nlist) 9002 format(i5, 100(2x,i4,'(',f5.2,')')) end do - call util_flush(luout) + call util_flush(6) end if c call ga_sync diff --git a/src/ddscf/rohf_diis.F b/src/ddscf/rohf_diis.F index 3561d4395d..41c54e0b23 100644 --- a/src/ddscf/rohf_diis.F +++ b/src/ddscf/rohf_diis.F @@ -13,7 +13,6 @@ C $Id$ #include "util.fh" #include "cscf.fh" #include "cosmo.fh" -#include "stdio.fh" c c Solve the ROHF equations using DIIS c @@ -70,7 +69,7 @@ c c odbug=.false. if(odbug) then - write(luout,*) 'in rohf_diis_solve ... with node id =', + write(6,*) 'in rohf_diis_solve ... with node id =', $ ga_nodeid() endif c @@ -82,8 +81,8 @@ c Print info c nodezero = ga_nodeid().eq.0 if (nodezero.and. oprint_parm) then - write(luout,1) gnorm_tol, maxiter, tol2e, mxdiisbas - write(luout,111) + write(6,1) gnorm_tol, maxiter, tol2e, mxdiisbas + write(6,111) 1 format(//, $ 1x,'----------------------------------------------',/ $ 1x,' DIIS ROHF',//, @@ -93,7 +92,7 @@ c $ 1x,'DIIS subspace :',9x,i4,/) 111 format( $ 1x,'----------------------------------------------',/) - call util_flush(luout) + call util_flush(6) endif c c Allocate global arrays. @@ -175,22 +174,21 @@ c call rohf_errvec( g_fock, g_movecs, g_over, g_xorth, $ g_tmp, g_tmp2, g_err ) call ga_maxelt( g_err, diis_emax ) - call ga_sync() c c Print energy c if(iter.eq.1) then if(cosmo_on.and.cosmo_phase.eq.1) then - if(nodezero) write(luout,909) + if(nodezero) write(6,909) else - if(nodezero) write(luout,910) + if(nodezero) write(6,910) endif endif 909 format(2x,' COSMO gas phase') 910 format(2x,' COSMO solvation phase') c if(nodezero) then - write(luout,911) iter, ndiis, energy, gnorm, diis_emax + write(6,911) iter, ndiis, energy, gnorm, diis_emax endif 911 format(5x,i5,i3,5x,f20.12,5x,2e10.2) c @@ -218,7 +216,7 @@ c c End SCF minimisation c 333 continue - if (nodezero) call util_flush(luout) + if (nodezero) call util_flush(6) c c *ALWAYS* return canonical MOs ... do not do aufbau c @@ -259,19 +257,19 @@ c egas =energy cosmo_phase = 2 if(odbug) then - write(luout,*) 'gas_phase done, do sol-phase now ...' + write(6,*) 'gas_phase done, do sol-phase now ...' endif call ga_sync() go to 1000 elseif(cosmo_on.and.cosmo_phase.eq.2) then esol =energy if(nodezero) then - write(luout,*) ' COSMO solvation results' - write(luout,*) ' -----------------------' - write(luout,*) - write(luout,912) egas - write(luout,913) esol - write(luout,914) (egas-esol),(egas-esol)*627.509451d+00 + write(6,*) ' COSMO solvation results' + write(6,*) ' -----------------------' + write(6,*) + write(6,912) egas + write(6,913) esol + write(6,914) (egas-esol),(egas-esol)*627.509451d+00 912 format(' gas phase energy = ',f20.10) 913 format(' sol phase energy = ',f20.10) 914 format(' (electrostatic) solvation energy = ',f20.10, @@ -295,7 +293,7 @@ c if (.not. ga_destroy(g_xorth)) call errquit $ ('rohf_diis_solve: ga_destroy xorth', 0, GA_ERR) c - if (nodezero) call util_flush(luout) + if (nodezero) call util_flush(6) call ga_sync() c rohf_diis_solve = converged @@ -446,32 +444,24 @@ c integer g_xorth c integer l_e, k_e, i - integer l_scr,k_scr double precision xx c if (.not.ma_push_get(MT_DBL, nbf, 'overlap', l_e, k_e )) $ call errquit('rohf_ao_orthonorm: cannot allocate over',0, - & MA_ERR) - if (.not.ma_push_get(MT_DBL, nbf, 'scratch', l_scr, k_scr )) - $ call errquit('rohf_ao_orthonorm: cannot allocate over',0, - & MA_ERR) + & MA_ERR) call util_diag_std( g_over, g_xorth, dbl_mb(k_e)) c 1/2 c X = U / s c ij ij j c do i=ga_nodeid()+1,nbf,ga_nnodes() - xx = 1.d0/sqrt(dbl_mb(k_e+i-1)) -c call ga_dscal_patch( g_xorth, 1, nbf, i, i, xx ) - call ga_get( g_xorth, 1, nbf, i, i, dbl_mb(k_scr), nbf ) - call dscal(nbf,xx,dbl_mb(k_scr),1) - call ga_put( g_xorth, 1, nbf, i, i, dbl_mb(k_scr), nbf ) + xx = 1.d0/sqrt(dbl_mb(k_e+i-1)) + call ga_dscal_patch( g_xorth, 1, nbf, i, i, xx ) enddo - call ga_sync() c c c - if (.not.ma_chop_stack(l_e)) + if (.not.ma_pop_stack(l_e)) $ call errquit('rohf_ao_orthonorm: cannot pop stack',0, & MA_ERR) return diff --git a/src/ddscf/rohf_fock.F b/src/ddscf/rohf_fock.F index 13ce886e80..53ba3d38cb 100644 --- a/src/ddscf/rohf_fock.F +++ b/src/ddscf/rohf_fock.F @@ -60,7 +60,7 @@ c integer g_cos1e dimension g_cos1e(3) double precision ecosmo - logical do_x2c + logical osome c logical odebug integer itype_wfn @@ -160,16 +160,13 @@ c endif call ga_dadd(1.d0,g_hcore,1.d0,g_zora_Kinetic(1),g_hcore) ! zora kinetic endif -c == X2C options == - if (rtdb_get(rtdb,'x2c:on',mt_log,1,do_x2c)) then - if(do_x2c) call - A errquit('X2C available only for DFT ',0,CAPMIS_ERR) - endif call int_1e_ga(basis, basis, g_hcore, 'potential', oskel) ! potential if (util_print('rohf_fock',print_debug)) call ga_print(g_hcore) c c cosmo charges, potential and energy contribution c + osome=.false. + osome=osome.and.ga_nodeid().eq.0 if(cosmo_on.and.cosmo_phase.eq.2) then cosmo_file = "cosmo.xyz" g_dens = ga_create_atom_blocked(geom,basis,'density matrix') diff --git a/src/ddscf/scf.F b/src/ddscf/scf.F index f57ffb43f2..e8f92bd611 100644 --- a/src/ddscf/scf.F +++ b/src/ddscf/scf.F @@ -14,7 +14,6 @@ C$Id$ #include "cscf.fh" #include "case.fh" #include "frozemb.fh" -#include "stdio.fh" c c ROHF module. c @@ -86,14 +85,13 @@ c c Print info c if (ga_nodeid().eq.0 .and. oprint) then - call util_print_centered(luout, 'NWChem SCF Module', 40, - $ .true.) - write(luout,*) - write(luout,*) + call util_print_centered(6, 'NWChem SCF Module', 40, .true.) + write(6,*) + write(6,*) if (title .ne. ' ') then - call util_print_centered(luout, title, 40, .false.) - write(luout,*) - write(luout,*) + call util_print_centered(6, title, 40, .false.) + write(6,*) + write(6,*) endif c if(.not. geom_systype_get(geom,itype)) @@ -104,7 +102,7 @@ c if (.not. geom_ncent(geom, natoms)) call errquit $ ('scf: geom_ncent failed', 0, GEOM_ERR) c - write(luout,1) trans(1:inp_strlen(trans)), nbf + write(6,1) trans(1:inp_strlen(trans)), nbf 1 format(/ $ ' ao basis = "',a,'"'/ $ ' functions = ', i5) @@ -113,23 +111,23 @@ c if (.not. bas_name(riscf_basis, name, ri_trans)) $ call errquit('scf: bas_name?', 0, & BASIS_ERR) - write(luout,11) ri_trans(1:inp_strlen(ri_trans)), nff + write(6,11) ri_trans(1:inp_strlen(ri_trans)), nff 11 format( $ ' ri basis = "',a,'"'/ $ ' ri functions = ', i5) endif - write(luout,12) natoms + write(6,12) natoms 12 format(' atoms = ', i5) if (scftype .eq. 'UHF') then - write(luout,121) nalpha, nbeta + write(6,121) nalpha, nbeta 121 format(' alpha electrons = ', i5/ $ ' beta electrons = ', i5) else - write(luout,122) nclosed, nopen + write(6,122) nclosed, nopen 122 format(' closed shells = ', i5/ $ ' open shells = ', i5) endif - write(luout,123) + write(6,123) $ charge, scftype, $ movecs_in(1:inp_strlen(movecs_in)), $ movecs_out(1:inp_strlen(movecs_out)), oskel, oadapt @@ -140,14 +138,14 @@ c $ ' output vectors = ', a/ $ ' use symmetry = ', l1/ $ ' symmetry adapt = ', l1) - if (olock) write(luout,124) olock + if (olock) write(6,124) olock 124 format(' lock orbitals = ', l1) if (util_print('basis summary', print_default)) then if (.not.bas_summary_print(basis)) & call errquit('scf: basis summary print failed',911, & BASIS_ERR) else - write(luout,*) + write(6,*) endif if (oadapt .and. util_print('char table', print_high)) then call sym_print_char_table(geom) @@ -155,7 +153,7 @@ c if (oadapt .and. util_print('basis sym', print_default)) then call sym_bas_irreps(basis, .true., nbf_per_ir) endif - call util_flush(luout) + call util_flush(6) endif c c Print out other info as requested by user @@ -164,17 +162,17 @@ c if (util_print('geometry',print_high)) then if (.not. geom_print(geom)) $ call errquit('scf: geom_print', 0, GEOM_ERR) - write(luout,*) + write(6,*) endif if (util_print('symmetry', print_debug)) then call sym_print_all(geom, .true., .true., .true., $ .true., .true.) - write(luout,*) + write(6,*) endif if (util_print('basis', print_high)) then if (.not. bas_print(basis)) $ call errquit('scf: bas_print', 0, BASIS_ERR) - write(luout,*) + write(6,*) endif if (util_print('basis labels',print_high) .and. $ ga_nodeid().eq.0) then @@ -183,9 +181,9 @@ c if (util_print('geombas', print_debug)) then if (.not. gbs_map_print(basis)) $ call errquit('scf:gmp', 0, BASIS_ERR) - write(luout,*) + write(6,*) endif - call util_flush(luout) + call util_flush(6) endif c c Get and check the Coulomb Attenuation Method (CAM) parameters @@ -210,10 +208,10 @@ c $ call errquit('scf: failed getting converged energy',0, & RTDB_ERR) if (ga_nodeid().eq.0 .and. oprint) then - write(luout,1101) energy + write(6,1101) energy 1101 format(/' The SCF is already converged '//, $ ' Total SCF energy =', f20.12/) - call util_flush(luout) + call util_flush(6) endif goto 3131 endif @@ -227,14 +225,14 @@ c & UNKNOWN_ERR) if (ga_nodeid().eq.0 .and. oprint) then if (nriscf.eq.1) then - call util_print_centered(luout, 'RI hessian', 40, .true.) + call util_print_centered(6, 'RI hessian', 40, .true.) else if (nriscf.eq.2) then - call util_print_centered(luout, 'RISCF', 40, .true.) + call util_print_centered(6, 'RISCF', 40, .true.) else if (nriscf.eq.3) then - call util_print_centered(luout, 'preconverge with RISCF', - $ 40, .true.) + call util_print_centered(6, 'preconverge with RISCF', 40, + $ .true.) endif - write(luout,*) + write(6,*) endif endif c @@ -250,7 +248,7 @@ c c c Form intial guess vectors c - if (ga_nodeid().eq.0 .and. oprint) write(luout,711) util_wallsec() + if (ga_nodeid().eq.0 .and. oprint) write(6,711) util_wallsec() 711 format(/' Forming initial guess at ',f9.1,'s'/) c call scf_vectors_guess(rtdb) c @@ -268,7 +266,7 @@ c Here branch to the appropriate wavefunction type ... returns c true if happily converged, false otherwise (e.g., if restart c is needed or problems encountered). c - if (ga_nodeid().eq.0 .and. oprint) write(luout,712) util_wallsec() + if (ga_nodeid().eq.0 .and. oprint) write(6,712) util_wallsec() 712 format(/' Starting SCF solution at ',f9.1,'s'/) c c frozen embedding @@ -291,9 +289,9 @@ c reconverge with exact energy/gradient if requested c if (nriscf.eq.3) then if (ga_nodeid().eq.0 .and. oprint) then - call util_print_centered(luout, + call util_print_centered(6, $ 'switching to exact energy/gradient', 40, .true.) - write(luout,*) + write(6,*) endif nriscf = 1 if (scftype .eq. 'UHF') then diff --git a/src/ddscf/uhf.F b/src/ddscf/uhf.F index d29da31420..eb6c64c78a 100644 --- a/src/ddscf/uhf.F +++ b/src/ddscf/uhf.F @@ -12,7 +12,6 @@ C$Id$ #include "cscf.fh" #include "geom.fh" #include "bas.fh" -#include "stdio.fh" c c Compute UHF wavefunction . c @@ -81,16 +80,16 @@ c c if (ga_nodeid().eq.0 .and. (oprint .or. .not.converged)) then if (.not. converged) then - write(luout,*) - call util_print_centered(luout, + write(6,*) + call util_print_centered(6, $ 'Calculation failed to converge', 20, .true.) - write(luout,*) + write(6,*) end if - write(luout,2) scftype, energy, eone, etwo, enrep + write(6,2) scftype, energy, eone, etwo, enrep if (abs(ecosmo).gt.0.0d0) then - write(luout,3) ecosmo + write(6,3) ecosmo endif - write(luout,4) sz, sz*(sz+1), s2, uhf_time + write(6,4) sz, sz*(sz+1), s2, uhf_time 2 format(// $ ' Final ',a4,' results '/ $ ' ------------------ '// @@ -105,7 +104,7 @@ c $ ' Sz(Sz+1) =', f12.4/ $ ' S^2 =', f12.4// $ ' Time for solution =', f9.1,'s'//) - call util_flush(luout) + call util_flush(6) call ecce_print1('total energy', mt_dbl, energy, 1) call ecce_print1('one-electron energy', mt_dbl, eone, 1) call ecce_print1('two-electron energy', mt_dbl, etwo, 1) @@ -135,14 +134,14 @@ C endif if (ga_nodeid() .eq. 0) then if (util_print('final evals', print_default)) then - call util_print_centered(luout,'Final alpha eigenvalues', + call util_print_centered(6,'Final alpha eigenvalues', $ 20,.true.) call output(dbl_mb(k_eval), 1, nprint, 1, 1, nmo, 1, 1) - write(luout,*) - call util_print_centered(luout,'Final beta eigenvalues', + write(6,*) + call util_print_centered(6,'Final beta eigenvalues', $ 20,.true.) call output(dbl_mb(k_eval+nbf), 1, nprint, 1, 1, nmo, 1, 1) - call util_flush(luout) + call util_flush(6) end if endif if (util_print('final vectors analysis', print_default)) then @@ -165,10 +164,10 @@ C endif if (ga_nodeid() .eq. 0) then if (util_print('final vectors', print_debug)) then - write(luout,*) - call util_print_centered(luout,'Final MO vectors',40,.true.) - write(luout,*) - call util_flush(luout) + write(6,*) + call util_print_centered(6,'Final MO vectors',40,.true.) + write(6,*) + call util_flush(6) end if end if if (util_print('final vectors', print_debug)) then @@ -241,7 +240,6 @@ C $Id$ #include "cscfps.fh" #include "util.fh" #include "cscf.fh" -#include "stdio.fh" c c Solve the UHF equations using a hybrid NR/PCG method c @@ -284,7 +282,7 @@ c C external uhf_hessv, uhf_hessv_precond c - if (ga_nodeid().eq.0) call util_flush(luout) + if (ga_nodeid().eq.0) call util_flush(6) c c Allocate global arrays. Gradient, search direction c and work space for the PCG routine. @@ -311,9 +309,9 @@ c tlastwrite = util_wallsec() c if (ga_nodeid().eq.0.and. oprint_parm) then - write(luout,1) gnorm_tol, maxiter, tol2e - if (ouser_changed_conv) write(luout,11) shifts, nr_gswitch - write(luout,111) + write(6,1) gnorm_tol, maxiter, tol2e + if (ouser_changed_conv) write(6,11) shifts, nr_gswitch + write(6,111) 1 format(//, $ 1x,'----------------------------------------------',/ $ 1x,' Quadratically convergent UHF',//, @@ -330,7 +328,7 @@ c $ 1x,'NR enabled at maxg :',9x,f10.3) 111 format( $ 1x,'----------------------------------------------',/) - call util_flush(luout) + call util_flush(6) end if c ododiag = .true. @@ -390,11 +388,11 @@ c go back to top of loop c if (oprint_vecs) then if (ga_nodeid() .eq. 0) then - write(luout,*) - call util_print_centered(luout, + write(6,*) + call util_print_centered(6, $ 'Intermediate MO vectors',40,.true.) - write(luout,*) - call util_flush(luout) + write(6,*) + call util_flush(6) end if call ga_print(g_movecs) call ga_print(g_movecs(2)) @@ -415,7 +413,7 @@ c c c End SCF minimisation c - if (ga_nodeid().eq.0) call util_flush(luout) + if (ga_nodeid().eq.0) call util_flush(6) c if (.not.noscf) then ! bypass for noscf c @@ -444,7 +442,7 @@ c if (.not. ga_destroy(g_work)) call errquit $ ('uhf_nr_solve: ga_destroy work', 0, GA_ERR) c - if (ga_nodeid().eq.0) call util_flush(luout) + if (ga_nodeid().eq.0) call util_flush(6) call ga_sync() c uhf_nr_solve = converged @@ -699,7 +697,6 @@ cc AJL/Begin/SPIN ECPs external bas_get_ecp_handle logical ecp_get_high_chan external ecp_get_high_chan - logical do_x2c cc AJL/End c c ... jochen 05/20: added an option to print contributions to @@ -803,10 +800,10 @@ c call ga_maxelt(g_b_coul, errmaxb) if (max(errmaxa,errmaxb).gt.1d-4) then if (ga_nodeid().eq.0) then - write(luout,77) errmaxa,errmaxb + write(6,77) errmaxa,errmaxb 77 format(' Warning: spatial symmetry breaking in UHF: ', $ 1p,2d9.2) - call util_flush(luout) + call util_flush(6) endif endif c @@ -940,9 +937,9 @@ c Coulomb, alpha spin MOs dbl_mb(k_eps(1)+imo-1) = dbl_mb(k_eps(1)+imo-1) & + dbl_mb(k_diag+imo-1) end do - if (master) write(luout,*) 'V(C) alfa MOs' + if (master) write(6,*) 'V(C) alfa MOs' do imo=1,nbf - if (master) write (luout,*) imo, dbl_mb(k_eps(1)+imo-1) + if (master) write (6,*) imo, dbl_mb(k_eps(1)+imo-1) end do c c Coulomb, beta spin MOs @@ -963,9 +960,9 @@ c Coulomb, beta spin MOs dbl_mb(k_eps(2)+imo-1) = dbl_mb(k_eps(2)+imo-1) & + dbl_mb(k_diag+imo-1) end do - if (master) write(luout,*) 'V(C) beta MOs' + if (master) write(6,*) 'V(C) beta MOs' do imo=1,nbf - if (master) write (luout,*) imo, dbl_mb(k_eps(2)+imo-1) + if (master) write (6,*) imo, dbl_mb(k_eps(2)+imo-1) end do c c XC, alfa spin MOs @@ -974,9 +971,9 @@ c XC, alfa spin MOs call two_index_transf(g_a_exch, g_vecs(1), g_vecs(1), & g_tmp(1), g_tmp(2)) call ga_get_diagonal(g_tmp(2),dbl_mb(k_diag)) - if (master) write(luout,*) 'V(XC) alfa MOs' + if (master) write(6,*) 'V(XC) alfa MOs' do imo=1,nbf - if (master) write (luout,*) imo, -dbl_mb(k_diag+imo-1) + if (master) write (6,*) imo, -dbl_mb(k_diag+imo-1) end do do imo = 1,nbf dbl_mb(k_eps(1)+imo-1) = dbl_mb(k_eps(1)+imo-1) @@ -989,9 +986,9 @@ c XC, beta spin MOs call two_index_transf(g_b_exch, g_vecs(2), g_vecs(2), & g_tmp(1), g_tmp(2)) call ga_get_diagonal(g_tmp(2),dbl_mb(k_diag)) - if (master) write(luout,*) 'V(XC) beta MOs' + if (master) write(6,*) 'V(XC) beta MOs' do imo=1,nbf - if (master) write (luout,*) imo, -dbl_mb(k_diag+imo-1) + if (master) write (6,*) imo, -dbl_mb(k_diag+imo-1) end do do imo = 1,nbf dbl_mb(k_eps(2)+imo-1) = dbl_mb(k_eps(2)+imo-1) @@ -1000,9 +997,9 @@ c XC, beta spin MOs end if ! epsana c if (odebug .and. ga_nodeid().eq.0) then - write(luout,*) ' coulomb energies', e_a_coul, e_b_coul - write(luout,*) ' exchang energies', e_a_exch, e_b_exch - call util_flush(luout) + write(6,*) ' coulomb energies', e_a_coul, e_b_coul + write(6,*) ' exchang energies', e_a_exch, e_b_exch + call util_flush(6) endif if (odebug) then call ga_print(g_a_coul) @@ -1057,11 +1054,6 @@ c endif call ga_dadd(1.d0,g_a_hcore,1.d0,g_zora_Kinetic(1),g_a_hcore) ! zora kinetic endif -c == X2C options == - if (rtdb_get(rtdb,'x2c:on',mt_log,1,do_x2c)) then - if(do_x2c) call - A errquit('X2C available only for DFT ',0,CAPMIS_ERR) - endif if (epsana) then c MO energy analysis: print T contribs, but do not yet @@ -1073,9 +1065,9 @@ c T, alfa spin MOs call two_index_transf(g_a_hcore, g_vecs(1), g_vecs(1), & g_tmp(1), g_tmp(2)) call ga_get_diagonal(g_tmp(2),dbl_mb(k_diag)) - if (master) write(luout,*) 'T alfa MOs' + if (master) write(6,*) 'T alfa MOs' do imo=1,nbf - if (master) write (luout,*) imo, dbl_mb(k_diag+imo-1) + if (master) write (6,*) imo, dbl_mb(k_diag+imo-1) end do c T, beta spin MOs call ga_zero(g_tmp(1)) @@ -1083,9 +1075,9 @@ c T, beta spin MOs call two_index_transf(g_a_hcore, g_vecs(2), g_vecs(2), & g_tmp(1), g_tmp(2)) call ga_get_diagonal(g_tmp(2),dbl_mb(k_diag)) - if (master) write(luout,*) 'T beta MOs' + if (master) write(6,*) 'T beta MOs' do imo=1,nbf - if (master) write (luout,*) imo, dbl_mb(k_diag+imo-1) + if (master) write (6,*) imo, dbl_mb(k_diag+imo-1) end do end if ! epsana cc If spin polarised ECP, split g_hcore @@ -1111,9 +1103,9 @@ c alfa spin MOs call two_index_transf(g_a_hcore, g_vecs(1), g_vecs(1), & g_tmp(1), g_tmp(2)) call ga_get_diagonal(g_tmp(2),dbl_mb(k_diag)) - if (master) write(luout,*) 'T+V(nuc) alfa MOs' + if (master) write(6,*) 'T+V(nuc) alfa MOs' do imo=1,nbf - if (master) write (luout,*) imo, dbl_mb(k_diag+imo-1) + if (master) write (6,*) imo, dbl_mb(k_diag+imo-1) dbl_mb(k_eps(1)+imo-1) = dbl_mb(k_eps(1)+imo-1) & + dbl_mb(k_diag+imo-1) end do @@ -1124,16 +1116,16 @@ c beta spin MOs call two_index_transf(g_b_hcore, g_vecs(2), g_vecs(2), & g_tmp(1), g_tmp(2)) call ga_get_diagonal(g_tmp(2),dbl_mb(k_diag)) - if (master) write(luout,*) 'T+V(nuc) beta MOs' + if (master) write(6,*) 'T+V(nuc) beta MOs' do imo=1,nbf - if (master) write (luout,*) imo, dbl_mb(k_diag+imo-1) + if (master) write (6,*) imo, dbl_mb(k_diag+imo-1) dbl_mb(k_eps(2)+imo-1) = dbl_mb(k_eps(2)+imo-1) & + dbl_mb(k_diag+imo-1) end do - if (master) write (luout,'(//1x,a)') + if (master) write (6,'(//1x,a)') & 'spin MO energies with T + V(nuc) + V(C) + V(XC)' do imo = 1,nbf - if (master) write (luout,*) imo, + if (master) write (6,*) imo, & dbl_mb(k_eps(1)+imo-1) , dbl_mb(k_eps(2)+imo-1) end do end if ! epsana @@ -1147,7 +1139,7 @@ c check if we are doing dft (e.g. cphf case) & INPUT_ERR) if (theory.eq.'hyb') theory = 'dft' if(theory.ne.'dft') then - if(master) write(luout,*) ' UHF theory ',theory + if(master) write(6,*) ' UHF theory ',theory call errquit('uhf_energy not compatible with COSMO',0, C CAPMIS_ERR) endif @@ -1245,10 +1237,10 @@ c ... jochen: full MO energies, with all additional contributions call ga_get_diagonal(cuhf_g_falpha,dbl_mb(k_eps(1))) call ga_get_diagonal(cuhf_g_fbeta,dbl_mb(k_eps(2))) - if (master) write (luout,'(//1x,a)') + if (master) write (6,'(//1x,a)') & 'spin MO energies with all contributions (COSMO, etc.)' do imo = 1,nbf - if (master) write (luout,*) imo, + if (master) write (6,*) imo, & dbl_mb(k_eps(1)+imo-1) , dbl_mb(k_eps(2)+imo-1) end do @@ -1265,7 +1257,7 @@ c shorter variable names na = nalpha nb = nbeta - if (master) write(luout,'(/1x,a/)') + if (master) write(6,'(/1x,a/)') & 'Some ERIs, Mulliken notation [1 1* | 2 2*]' c ------------------------------------------------------ @@ -1290,13 +1282,13 @@ c Fock 2e matrix from alfa HOMO-1 density call ga_get(f(2), na-1, na-1, na-1, na-1, rtemp,1) 1001 format(1x,"[",i3,"a,",i3,"a |",i3,"a,",i3,"a]=",f15.8) - if (master) write(luout,1001) na-1,na-1,na-1,na-1,rtemp + if (master) write(6,1001) na-1,na-1,na-1,na-1,rtemp call ga_get(f(2), na, na, na, na, rtemp,1) - if (master) write(luout,1001) na-1,na-1,na,na,rtemp + if (master) write(6,1001) na-1,na-1,na,na,rtemp call ga_get(f(2), na+1, na+1, na+1, na+1, rtemp,1) - if (master) write(luout,1001) na-1,na-1,na+1,na+1,rtemp + if (master) write(6,1001) na-1,na-1,na+1,na+1,rtemp call two_index_transf(f(1), g_vecs(2), g_vecs(2), $ d(2), f(2)) @@ -1304,10 +1296,10 @@ c Fock 2e matrix from alfa HOMO-1 density call ga_sync() call ga_get(f(2), nb, nb, nb, nb, rtemp,1) - if (master) write(luout,1001) na-1,na-1,nb,nb,rtemp + if (master) write(6,1001) na-1,na-1,nb,nb,rtemp call ga_get(f(2), nb+1, nb+1, nb+1, nb+1, rtemp,1) - if (master) write(luout,1001) na-1,na-1,nb+1,nb+1,rtemp + if (master) write(6,1001) na-1,na-1,nb+1,nb+1,rtemp c ------------------------------------------------------ c Fock 2e matrix from alfa HOMO density @@ -1330,13 +1322,13 @@ c Fock 2e matrix from alfa HOMO density call ga_sync() call ga_get(f(2), na-1, na-1, na-1, na-1, rtemp,1) - if (master) write(luout,1001) na,na,na-1,na-1,rtemp + if (master) write(6,1001) na,na,na-1,na-1,rtemp call ga_get(f(2), na, na, na, na, rtemp,1) - if (master) write(luout,1001) na,na,na,na,rtemp + if (master) write(6,1001) na,na,na,na,rtemp call ga_get(f(2), na+1, na+1, na+1, na+1, rtemp,1) - if (master) write(luout,1001) na,na,na+1,na+1,rtemp + if (master) write(6,1001) na,na,na+1,na+1,rtemp call two_index_transf(f(1), g_vecs(2), g_vecs(2), $ d(2), f(2)) @@ -1344,10 +1336,10 @@ c Fock 2e matrix from alfa HOMO density call ga_sync() call ga_get(f(2), nb, nb, nb, nb, rtemp,1) - if (master) write(luout,1001) na,na,nb,nb,rtemp + if (master) write(6,1001) na,na,nb,nb,rtemp call ga_get(f(2), nb+1, nb+1, nb+1, nb+1, rtemp,1) - if (master) write(luout,1001) na,na,nb+1,nb+1,rtemp + if (master) write(6,1001) na,na,nb+1,nb+1,rtemp c ------------------------------------------------------ @@ -1371,13 +1363,13 @@ c Fock 2e matrix from alfa LUMO density call ga_sync() call ga_get(f(2), na-1, na-1, na-1, na-1, rtemp,1) - if (master) write(luout,1001) na+1,na+1,na-1,na-1,rtemp + if (master) write(6,1001) na+1,na+1,na-1,na-1,rtemp call ga_get(f(2), na, na, na, na, rtemp,1) - if (master) write(luout,1001) na+1,na+1,na,na,rtemp + if (master) write(6,1001) na+1,na+1,na,na,rtemp call ga_get(f(2), na+1, na+1, na+1, na+1, rtemp,1) - if (master) write(luout,1001) na+1,na+1,na+1,na+1,rtemp + if (master) write(6,1001) na+1,na+1,na+1,na+1,rtemp call two_index_transf(f(1), g_vecs(2), g_vecs(2), $ d(2), f(2)) @@ -1385,10 +1377,10 @@ c Fock 2e matrix from alfa LUMO density call ga_sync() call ga_get(f(2), nb, nb, nb, nb, rtemp,1) - if (master) write(luout,1001) na+1,na+1,nb,nb,rtemp + if (master) write(6,1001) na+1,na+1,nb,nb,rtemp call ga_get(f(2), nb+1, nb+1, nb+1, nb+1, rtemp,1) - if (master) write(luout,1001) na+1,na+1,nb+1,nb+1,rtemp + if (master) write(6,1001) na+1,na+1,nb+1,nb+1,rtemp c ------------------------------------------------------ @@ -1418,11 +1410,11 @@ c Fock 2e matrix from SYMMETRIZED alfa HOMO-HOMO-1 product rtemp = zero call ga_get(f(2), na-1, na-1, na, na, rtemp,1) - if (master) write(luout,1001) na,na-1,na,na-1,rtemp + if (master) write(6,1001) na,na-1,na,na-1,rtemp rtemp = zero call ga_get(f(2), na, na, na-1, na-1, rtemp,1) - if (master) write(luout,1001) na-1,na,na-1,na,rtemp + if (master) write(6,1001) na-1,na,na-1,na,rtemp c ------------------------------------------------------ @@ -1450,11 +1442,11 @@ c Fock 2e matrix from SYMMETRIZED alfa LUMO-HOMO-1 product rtemp = zero call ga_get(f(2), na-1, na-1, na+1, na+1, rtemp,1) - if (master) write(luout,1001) na+1,na-1,na+1,na-1,rtemp + if (master) write(6,1001) na+1,na-1,na+1,na-1,rtemp rtemp = zero call ga_get(f(2), na+1, na+1, na-1, na-1, rtemp,1) - if (master) write(luout,1001) na-1,na+1,na-1,na+1,rtemp + if (master) write(6,1001) na-1,na+1,na-1,na+1,rtemp c ------------------------------------------------------ c Fock 2e matrix from SYMMETRIZED alfa LUMO-HOMO product @@ -1483,11 +1475,11 @@ c Fock 2e matrix from SYMMETRIZED alfa LUMO-HOMO product rtemp = zero call ga_get(f(2), na, na, na+1, na+1, rtemp,1) - if (master) write(luout,1001) na+1,na,na+1,na,rtemp + if (master) write(6,1001) na+1,na,na+1,na,rtemp rtemp = zero call ga_get(f(2), na+1, na+1, na, na, rtemp,1) - if (master) write(luout,1001) na,na+1,na,na+1,rtemp + if (master) write(6,1001) na,na+1,na,na+1,rtemp c ------------------------------------------------------ @@ -1517,11 +1509,11 @@ c Fock 2e matrix from SYMMETRIZED beta LUMO-HOMO product rtemp = zero call ga_get(f(2), nb, nb, nb+1, nb+1, rtemp,1) - if (master) write(luout,1001) nb+1,nb,nb+1,nb,rtemp + if (master) write(6,1001) nb+1,nb,nb+1,nb,rtemp rtemp = zero call ga_get(f(2), nb+1, nb+1, nb, nb, rtemp,1) - if (master) write(luout,1001) nb,nb+1,nb,nb+1,rtemp + if (master) write(6,1001) nb,nb+1,nb,nb+1,rtemp c ------------------------------------------------------ @@ -1621,7 +1613,7 @@ c DIM energy term end if c if (odebug .and. ga_nodeid().eq.0) then - write(luout,*) ' eone, etwo, enrep, energy ', + write(6,*) ' eone, etwo, enrep, energy ', $ eone, etwo, enrep, energy endif c @@ -1668,7 +1660,6 @@ c #include "util.fh" #include "mafdecls.fh" #include "rtdb.fh" -#include "stdio.fh" integer rtdb integer g_grad integer g_work @@ -1741,10 +1732,10 @@ c if (lshift .lt. min_shift) then lshift = min_shift + 2.0d0 if (ga_nodeid().eq.0 .and. oprint_conv) then - write(luout,3131) lshift + write(6,3131) lshift 3131 format(' Setting level-shift to ', f6.2, $ ' to force positive preconditioner') - call util_flush(luout) + call util_flush(6) end if end if c @@ -1775,9 +1766,9 @@ c odisable_nr = .true. maxiter = maxiter + 10 if (ga_nodeid() .eq. 0 .and. oprint_conv) then - write(luout,22) maxiter + write(6,22) maxiter 22 format(/' Disabled NR: increased maxiter to ',i3/) - call util_flush(luout) + call util_flush(6) endif goto 30 else @@ -1789,9 +1780,9 @@ c endif endif if (ga_nodeid() .eq. 0 .and. oprint_conv) then - write(luout,2) lshift + write(6,2) lshift 2 format(' Increased level shift to ', f8.2) - call util_flush(luout) + call util_flush(6) endif goto 20 endif @@ -1954,7 +1945,6 @@ C$Id$ #include "cscfps.fh" #include "cscf.fh" #include "cuhf.fh" -#include "stdio.fh" logical oaufbau logical oprint c @@ -2048,18 +2038,18 @@ c end do c if (oprint .and. ga_nodeid().eq.0) then - write(luout,*) - write(luout,*) - call util_print_centered(luout, 'Alpha-spin eigenvalues', + write(6,*) + write(6,*) + call util_print_centered(6, 'Alpha-spin eigenvalues', $ 20, .true.) call output(dbl_mb(k_eval), 1, min(nalpha+5,nmo), $ 1, 1, nmo, 1, 1) - write(luout,*) - call util_print_centered(luout, 'Beta-spin eigenvalues', + write(6,*) + call util_print_centered(6, 'Beta-spin eigenvalues', $ 20, .true.) call output(dbl_mb(k_eval+nbf), 1, min(nalpha+5,nmo), $ 1, 1, nmo, 1, 1) - call util_flush(luout) + call util_flush(6) end if c if (.not. ga_destroy(g_u)) @@ -2134,7 +2124,6 @@ c #include "rtdb.fh" #include "mafdecls.fh" #include "bas.fh" -#include "stdio.fh" integer rtdb c c Analyze the UHF wavefunction. Optionally print the mulliken @@ -2189,31 +2178,31 @@ c c if (oprintmulliken) then if (ga_nodeid() .eq. 0) then - write(luout,*) - call util_print_centered(luout, + write(6,*) + call util_print_centered(6, $ 'Mulliken analysis of the total density', 20,.true.) endif call mull_pop(geom, basis, g_dens, g_over, 'total') c if (ga_nodeid() .eq. 0) then - write(luout,*) - call util_print_centered(luout, + write(6,*) + call util_print_centered(6, $ 'Mulliken analysis of the alpha density', 20,.true.) endif call mull_pop(geom, basis, g_adens, g_over, 'alpha') c if (nbeta .gt. 0) then if (ga_nodeid() .eq. 0) then - write(luout,*) - call util_print_centered(luout, + write(6,*) + call util_print_centered(6, $ 'Mulliken analysis of the beta density', $ 20,.true.) endif call mull_pop(geom, basis, g_bdens, g_over, 'beta') c if (ga_nodeid() .eq. 0) then - write(luout,*) - call util_print_centered(luout, + write(6,*) + call util_print_centered(6, $ 'Mulliken analysis of the spin density', $ 20,.true.) endif @@ -2246,14 +2235,14 @@ c enddo c if (oprintmultipole .and. ga_nodeid().eq.0) then - write(luout,*) - call util_print_centered(luout, + write(6,*) + call util_print_centered(6, $ 'Multipole analysis of the density wrt the origin', $ 30, .true.) - write(luout,*) - write(luout,*) ' L x y z total alpha', + write(6,*) + write(6,*) ' L x y z total alpha', $ ' beta nuclear' - write(luout,*) ' - - - - ----- -----', + write(6,*) ' - - - - ----- -----', $ ' ---- -------' ind = 0 do ltotal = 0, lmax @@ -2261,13 +2250,13 @@ c do l = ltotal-k, 0, -1 m = ltotal - k - l ind = ind + 1 - write(luout,12) ltotal, k, l, m, totalmoments(ind), + write(6,12) ltotal, k, l, m, totalmoments(ind), $ alphamoments(ind), betamoments(ind), $ nuclmoments(ind) 12 format(4x,i2,2x,3i2,4f14.6) enddo enddo - write(luout,*) + write(6,*) enddo endif c diff --git a/src/ddscf/vectors.F b/src/ddscf/vectors.F index 81e76aeabf..037a6fc5f3 100644 --- a/src/ddscf/vectors.F +++ b/src/ddscf/vectors.F @@ -55,7 +55,7 @@ c read(unitno, err=1001, end=2001) nsets read(unitno, err=1001, end=2001) nbf if (nsets .gt. ldnmo) then - write(luout,*) ' movecs_read_header: ldnmo too small ', + write(6,*) ' movecs_read_header: ldnmo too small ', $ nsets, ldnmo close(unitno, err=1002) goto 10 @@ -80,28 +80,28 @@ c c return c - 1000 write(luout,*) ' movecs_read_header: failed to open ', + 1000 write(6,*) ' movecs_read_header: failed to open ', $ filename(1:inp_strlen(filename)), A ' IERR = ', ioserr call util_flush(luout) ok = 0 goto 10 c - 1001 write(luout,*) ' movecs_read_header: failing reading from ', + 1001 write(6,*) ' movecs_read_header: failing reading from ', $ filename(1:inp_strlen(filename)) call util_flush(luout) ok = 0 close(unitno, err=1002) goto 10 c - 2001 write(luout,*) ' movecs_read_header:eof: failing reading from ' + 2001 write(6,*) ' movecs_read_header:eof: failing reading from ' & , filename(1:inp_strlen(filename)) call util_flush(luout) ok = 0 close(unitno, err=1002) goto 10 c - 1002 write(luout,*) ' movecs_read_header: failed to close', + 1002 write(6,*) ' movecs_read_header: failed to close', $ filename(1:inp_strlen(filename)) call util_flush(luout) ok = 0 @@ -199,27 +199,27 @@ c movecs_read = ok .eq. 1 if (ga_nodeid() .eq. 0 .and. movecs_read .and. $ util_print('vectors i/o', print_high)) then - write(luout,22) filename(1:inp_strlen(filename)) + write(6,22) filename(1:inp_strlen(filename)) 22 format(/' Read molecular orbitals from ',a/) call util_flush(luout) endif if (oscfps) call pstat_off(ps_vecio) return c - 1000 write(luout,*) ' movecs_read: failed to open ', + 1000 write(6,*) ' movecs_read: failed to open ', $ filename(1:inp_strlen(filename)) call util_flush(luout) ok = 0 goto 10 c - 1001 write(luout,*) ' movecs_read: failing reading from ', + 1001 write(6,*) ' movecs_read: failing reading from ', $ filename(1:inp_strlen(filename)) call util_flush(luout) ok = 0 close(unitno,err=1002) goto 10 c - 1002 write(luout,*) ' movecs_read: failed to close', + 1002 write(6,*) ' movecs_read: failed to close', $ filename(1:inp_strlen(filename)) call util_flush(luout) ok = 0 @@ -409,7 +409,7 @@ c get nuclear repulsion energy c if (ga_nodeid() .eq. 0) then if (nsets .gt. 2) then - write(luout,*) ' movecs_write: nsets > 2 ', nsets + write(6,*) ' movecs_write: nsets > 2 ', nsets goto 10 endif open(unitno, status='unknown', form='unformatted', @@ -470,7 +470,7 @@ c movecs_write = ok .eq. 1 if (ga_nodeid() .eq. 0 .and. $ util_print('vectors i/o', print_high)) then - write(luout,22) filename(1:inp_strlen(filename)) + write(6,22) filename(1:inp_strlen(filename)) 22 format(/' Wrote molecular orbitals to ',a/) call util_flush(luout) endif @@ -478,20 +478,20 @@ c if (oscfps) call pstat_off(ps_vecio) return c - 1000 write(luout,*) ' movecs_write: failed to open ', + 1000 write(6,*) ' movecs_write: failed to open ', $ filename(1:inp_strlen(filename)) call util_flush(luout) ok = 0 goto 10 c - 1001 write(luout,*) ' movecs_write: failing writing to ', + 1001 write(6,*) ' movecs_write: failing writing to ', $ filename(1:inp_strlen(filename)) call util_flush(luout) ok = 0 close(unitno,err=1002) goto 10 c - 1002 write(luout,*) ' movecs_write: failed to close', + 1002 write(6,*) ' movecs_write: failed to close', $ filename(1:inp_strlen(filename)) call util_flush(luout) ok = 0 @@ -574,7 +574,7 @@ c call ga_sync() call ga_inquire(g_vecs, type, dim1, dim2) if (ga_nodeid() .eq. 0) then - if (oprint) write(luout,*) + if (oprint) write(6,*) if (.not. ma_push_get(mt_dbl, dim1, 'swap', l_veci, k_veci)) $ call errquit('movecs_swap: no scratch space', dim1, & MA_ERR) @@ -584,7 +584,7 @@ c do pair = 1, nelem, 2 i = int_mb(index+pair-1) j = int_mb(index+pair ) - if (oprint) write(luout,1) text(1:inp_strlen(text)), i, j + if (oprint) write(6,1) text(1:inp_strlen(text)), i, j 1 format(' Swapping ',a,' orbitals ', 2i5) if (i.lt.0 .or. i.gt.dim2) call errquit $ ('movecs_swap: invalid vector ', i, INPUT_ERR) @@ -1064,13 +1064,13 @@ c endif goto 10 c - 1000 write(luout,*) ' file_read_ga_info: failed to open ', + 1000 write(6,*) ' file_read_ga_info: failed to open ', $ fname(1:inp_strlen(fname)) call util_flush(luout) ok = 0 goto 10 c - 1001 write(luout,*) ' file_read_ga_info: failing reading from ', + 1001 write(6,*) ' file_read_ga_info: failing reading from ', $ fname(1:inp_strlen(fname)) call util_flush(luout) ok = 0 @@ -1086,7 +1086,7 @@ c endif goto 10 c - 1002 write(luout,*) ' file_read_ga_info: failed to close', + 1002 write(6,*) ' file_read_ga_info: failed to close', $ fname(1:inp_strlen(fname)) call util_flush(luout) ok = 0 @@ -1213,19 +1213,19 @@ c file_write_ga_patch = ok .eq. 1 if (ga_nodeid() .eq. 0 .and. $ util_print('vectors i/o', print_high)) then - write(luout,22) gtitle(1:len1), fname(1:inp_strlen(fname)) + write(6,22) gtitle(1:len1), fname(1:inp_strlen(fname)) 22 format(/' Wrote ',a,' to ',a/) call util_flush(luout) endif return c - 1000 write(luout,*) ' file_write_ga: failed to open ', + 1000 write(6,*) ' file_write_ga: failed to open ', $ fname(1:inp_strlen(fname)) call util_flush(luout) ok = 0 goto 10 c - 1001 write(luout,*) ' file_write_ga: failing writing to ', + 1001 write(6,*) ' file_write_ga: failing writing to ', $ fname(1:inp_strlen(fname)) call util_flush(luout) ok = 0 @@ -1241,7 +1241,7 @@ c endif goto 10 c - 1002 write(luout,*) ' file_write_ga: failed to close', + 1002 write(6,*) ' file_write_ga: failed to close', $ fname(1:inp_strlen(fname)) call util_flush(luout) ok = 0 @@ -1360,19 +1360,19 @@ c file_read_ga_patch = ok .eq. 1 if (ga_nodeid() .eq. 0 .and. $ util_print('vectors i/o', print_high)) then - write(luout,22) gtitle(1:len1), fname(1:inp_strlen(fname)) + write(6,22) gtitle(1:len1), fname(1:inp_strlen(fname)) 22 format(/' Read ',a,' from ',a/) call util_flush(luout) endif return c - 1000 write(luout,*) ' file_read_ga: failed to open ', + 1000 write(6,*) ' file_read_ga: failed to open ', $ fname(1:inp_strlen(fname)) call util_flush(luout) ok = 0 goto 10 c - 1001 write(luout,*) ' file_read_ga: failing reading from ', + 1001 write(6,*) ' file_read_ga: failing reading from ', $ fname(1:inp_strlen(fname)) call util_flush(luout) ok = 0 @@ -1388,13 +1388,13 @@ c endif goto 10 c - 1002 write(luout,*) ' file_read_ga: failed to close', + 1002 write(6,*) ' file_read_ga: failed to close', $ fname(1:inp_strlen(fname)) call util_flush(luout) ok = 0 goto 10 c - 2000 write(luout,*) ' file_read_ga: GA and file ', + 2000 write(6,*) ' file_read_ga: GA and file ', $ 'contents mismatch dimensions', $ nrow, ncol, grow, gcol call util_flush(luout) diff --git a/src/ddscf/vectors_inp.F b/src/ddscf/vectors_inp.F index 9df0d01cbc..63d623f5e0 100644 --- a/src/ddscf/vectors_inp.F +++ b/src/ddscf/vectors_inp.F @@ -5,7 +5,6 @@ C $Id$ #include "inp.fh" #include "rtdb.fh" #include "mafdecls.fh" -#include "stdio.fh" integer rtdb character*(*) module c @@ -253,13 +252,13 @@ c c return c -10000 write(luout,10001) +10000 write(6,10001) 10001 format(/' vectors [[input] filename|atomic|hcore] ' $ /' [output filename] [lock]' $ /' [swap [alpha|beta] pair_list]' $ /' [reorder pair_list]' $ /' [rotate geometry filename]'/) - call util_flush(luout) + call util_flush(6) call errquit('vectors_input: invalid format', 0, INPUT_ERR) c end diff --git a/src/driver/coptopt.fh b/src/driver/coptopt.fh index 55b5abe490..deb31dcae6 100644 --- a/src/driver/coptopt.fh +++ b/src/driver/coptopt.fh @@ -73,7 +73,7 @@ c $ ostress2, ! include lattice gradients $ ocheckgrad, ! verify the gradient $ diagonal_hessian, ! tells the code to use a diagonal hessian - $ ofast_diag , ! use _dsyev_ instead of jacobi eigensolver + $ ofast_diag , ! use dsyev instead of jacobi eigensolver $ oactive(max_cent) ! active atom flags c character*8 diff --git a/src/fft/pfft1.0/pfft/wrkspc2.F b/src/fft/pfft1.0/pfft/wrkspc2.F index 05e5c06fe7..285a148f18 100644 --- a/src/fft/pfft1.0/pfft/wrkspc2.F +++ b/src/fft/pfft1.0/pfft/wrkspc2.F @@ -56,14 +56,17 @@ c integer nelebk INTEGER NAPROC, ME, N1MAX, N2MAX, I INTEGER LSTCNT + integer max + INTEGER MXNPRC, MXMYND integer m2, mmax,nmax, iii, nele + intrinsic max c EXTERNAL LSTCNT EXTERNAL MXNPRC, MXMYND - INTEGER MXNPRC, MXMYND +*----------------------------------------------------------------------- +c NAPROC = MXNPRC() ME = MXMYND() - INFO = 0 c c computes the large number of panels that is stored on map1(1:n3) and diff --git a/src/fft/pfftwrap/iessl.F b/src/fft/pfftwrap/iessl.F index 5b7d41c681..2bd104a900 100644 --- a/src/fft/pfftwrap/iessl.F +++ b/src/fft/pfftwrap/iessl.F @@ -7,13 +7,12 @@ c************************************************************************ #include "errquit.fh" INTEGER icontext integer nprow, npcol, myrow, mycol -#include "nwfft3d.fh" - integer nproc, me + integer nnodes, nodeid, nproc, me integer icontext1, icontext2 common /xparms/nprow,npcol,myrow,mycol - me = util_mpicommrank() - nproc = util_mpicommsize() + nproc = nnodes() + me = nodeid() nprow = 1 npcol = nproc c obtain system default and map to a row diff --git a/src/fft/pfftwrap/nwfft3d.F b/src/fft/pfftwrap/nwfft3d.F index 792572473d..cbbc23cefb 100644 --- a/src/fft/pfftwrap/nwfft3d.F +++ b/src/fft/pfftwrap/nwfft3d.F @@ -68,9 +68,8 @@ c *** local variables c integer isize c parameter (isize=128*128*128) c integer iwork(isize) -c double precision work(isize) -#include "nwfft3d.fh" - integer me,nproc +c double precision work(isize) + integer nodeid,nnodes,me,nproc #ifdef ESSLFFT data iESSL /0/ save iESSL @@ -83,12 +82,8 @@ c double precision work(isize) data computedMap /0/ save computedMap * - me = util_mpicommrank() - nproc = util_mpicommsize() - if(nproc.eq.0) then - write(0,*) ' error me nproc ',me,nproc - call errquit(" error ",0,0) - endif + me = nodeid() + nproc = nnodes() isign=idir if(isign.lt.-1) isign=-1 diff --git a/src/fft/pfftwrap/nwfft3d.fh b/src/fft/pfftwrap/nwfft3d.fh deleted file mode 100644 index 3ebaf5fffd..0000000000 --- a/src/fft/pfftwrap/nwfft3d.fh +++ /dev/null @@ -1,3 +0,0 @@ - integer util_mpicommsize,util_mpicommrank - external util_mpicommsize,util_mpicommrank - \ No newline at end of file diff --git a/src/gwmol/gw_cdgw_graph.F b/src/gwmol/gw_cdgw_graph.F index 02ae241939..0074de8bbc 100644 --- a/src/gwmol/gw_cdgw_graph.F +++ b/src/gwmol/gw_cdgw_graph.F @@ -127,7 +127,7 @@ rms3(:) = 1d100 !fixed contribution - const = Eold(llmo+iqp-1,isp) + Sigma_X - SigmaOld + const = Eref(llmo+iqp-1,isp) + Sigma_X - SigmaOld ! we only need a guess do iter=1,8 @@ -275,7 +275,7 @@ ! Finish up building the residual resmat(ipoints,iqp) = resmat(ipoints,iqp) + - $ Eold(llmo+iqp-1,isp) + sigmax(llmo+iqp-1,isp) - + $ Eref(llmo+iqp-1,isp) + sigmax(llmo+iqp-1,isp) - $ sigma(llmo+iqp-1,isp) ! If residual is small, solution has been found diff --git a/src/gwmol/gw_cdgw_newton.F b/src/gwmol/gw_cdgw_newton.F index a57fc2efbe..0fbdca4973 100644 --- a/src/gwmol/gw_cdgw_newton.F +++ b/src/gwmol/gw_cdgw_newton.F @@ -121,8 +121,7 @@ call ga_zero(pars%g_sols) bracket = .false. rms6 = 1d100 -c const = Eref(llmo+iqp-1,isp) + Sigma_X - sigmaold - const = Eold(llmo+iqp-1,isp) + Sigma_X - sigmaold + const = Eref(llmo+iqp-1,isp) + Sigma_X - sigmaold lower = -1d100 upper = 1d100 c diff --git a/src/libext/elpa/GNUmakefile b/src/libext/elpa/GNUmakefile index a81d78b11c..292b03dab2 100644 --- a/src/libext/elpa/GNUmakefile +++ b/src/libext/elpa/GNUmakefile @@ -23,7 +23,7 @@ LIB_TARGETS += elpa include ../../config/makelib.h clean: - @rm -rf elpa* ../lib/lib*elpa* ../include/elpa* ../lib/pkgconfig/elpa.pc + @rm -rf elpa* ../lib/lib*elpa* ../include/elpa* diff --git a/src/libext/elpa/build_elpa.sh b/src/libext/elpa/build_elpa.sh index 782278d2aa..cbfa675e1b 100755 --- a/src/libext/elpa/build_elpa.sh +++ b/src/libext/elpa/build_elpa.sh @@ -1,28 +1,31 @@ #!/usr/bin/env bash -dump_build_env(){ -echo %%%%%%% debug make failures -env|grep -i pkg -echo %%%%%%% debug make failures -grep install- Makefile |grep -v uni ||true -echo %%%%%%% debug make failures -grep -dskip PKG * -echo %%%%%%% debug make failures -grep pkg Makefile ||true -echo %%%%%%% debug make failures -cat Makefile || true -echo %%%%%%% debug make failures -cat config.log || true -echo %%%%%%% debug make failures -} #set -v arch=`uname -m` -source ../libext_utils/getfiles_utils.sh -get_elpa -if [ $? -ne 0 ]; then echo "elpa download failed" ; exit 1 ; fi -# version set in ../libext_utils/getfiles_utils.sh +#SHORTVERSION=2021.11.001 +SHORTVERSION=2025.01.002 +#VERSION=new_release_${SHORTVERSION} +VERSION=${SHORTVERSION} echo mpif90 is `which mpif90` -tar xzf elpa-*.tar.gz && rm elpa-*.tar.gz -ln -sf elpa-* elpa +if [ -f elpa-${VERSION}.tar.gz ]; then + echo "using existing" elpa-${VERSION}.tar.gz +else + rm -rf elpa* +# echo curl -L https://github.com/marekandreas/elpa/archive/refs/tags/${VERSION}.tar.gz -o elpa-${VERSION}.tar.gz +# curl -L https://github.com/marekandreas/elpa/archive/refs/tags/${VERSION}.tar.gz -o elpa-${VERSION}.tar.gz +# echo curl https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/${VERSION}/elpa-${VERSION}.tar.gz -o elpa-${VERSION}.tar.gz +# curl -L https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/${VERSION}/elpa-${VERSION}.tar.gz -o elpa-${VERSION}.tar.gz +echo curl -LJO https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/${VERSION}/elpa-${VERSION}.tar.gz + tries=1 ; until [ "$tries" -ge 6 ] ; do + if [ "$tries" -gt 1 ]; then sleep 9; echo attempt no. $tries ; fi + curl -LJO https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/${VERSION}/elpa-${VERSION}.tar.gz + # check tar.gz integrity + echo check tar.gz integrity + gzip -t elpa-${VERSION}.tar.gz >& /dev/null + if [ $? -eq 0 ]; then echo "download successful"; break ; fi + tries=$((tries+1)) ; done +fi +tar xzf elpa-${VERSION}.tar.gz +ln -sf elpa-${VERSION} elpa cd elpa rm -f check_thread_affinity.patch wget https://raw.githubusercontent.com/conda-forge/elpa-feedstock/main/recipe/check_thread_affinity.patch @@ -37,6 +40,8 @@ UNAME_S=$(uname -s) if [[ ${UNAME_S} == Linux ]]; then export ARFLAGS=rU fi +MYCFLAGS+=" -Wno-error=implicit-function-declaration " +MYCFLAGS+=" -Wno-error=format " if [[ ${UNAME_S} == Darwin ]]; then MYLINK+=" -Wl,-no_compact_unwind" if [[ -z "$HOMEBREW_PREFIX" ]]; then @@ -73,12 +78,6 @@ else # CFLAGS+="-I`${NWCHEM_TOP}/src/tools/guess-mpidefs --mpi_include`" fi fi -GOTNVC=$( "$MPICC" -dM -E - /dev/null |grep __NVCOMPILER\ |cut -d " " -f 3) -echo GOTNVC $GOTNVC -if [[ ${GOTNVC} != 1 ]]; then - MYCFLAGS+=" -Wno-error=implicit-function-declaration " - MYCFLAGS+=" -Wno-error=format " -fi if [[ -z "${FC}" ]]; then if [[ ! -z ${PE_ENV} ]]; then FC=ftn @@ -189,7 +188,7 @@ fi echo I_MPI_F90 is "$I_MPI_F90" if [[ -z "${FORCETARGET}" ]]; then -FORCETARGET="--enable-generic-kernels -disable-sse-kernels -disable-sse-assembly-kernels --disable-avx-kernels --disable-avx2-kernels --disable-avx512-kernels " +FORCETARGET="-disable-sse -disable-sse-assembly --disable-avx --disable-avx2 --disable-avx512 " fi #FORCETARGET if [[ ${CC} == icx ]] ; then MYCFLAGS+=" -xhost " @@ -218,7 +217,7 @@ fi if [[ ${CC} == ifort ]] ; then MYFCFLAGS+=" -O3 -xhost " elif [[ ${FC} == nvfortran ]] || [[ ${PE_ENV} == NVIDIA ]] ; then - MYFCFLAGS+=" -tp native" + MYCFLAGS+=" -tp native" elif [[ ${FC_EXTRA} == gfortran ]] ; then MYFCFLAGS+=" -O3 -g -mtune=native -march=native " # MYFCFLAGS+=" -Wno-lto-type-mismatch " @@ -226,16 +225,16 @@ elif [[ ${FC_EXTRA} == gfortran ]] ; then fi if [[ "${GOTAVX}" == "Y" ]]; then echo "using AVX instructions" - FORCETARGET=" --disable-sse-assembly-kernels --enable-avx-kernels --disable-avx2-kernels --disable-avx512-kernels " + FORCETARGET=" --disable-sse-assembly --enable-avx --disable-avx2 --disable-avx512 " fi if [[ "${GOTAVX2}" == "Y" ]]; then echo "using AVX2 instructions" - FORCETARGET=" --enable-sse-assembly-kernels --enable-avx-kernels --enable-avx2-kernels --disable-avx512-kernels " + FORCETARGET=" --enable-sse-assembly --enable-avx --enable-avx2 --disable-avx512 " # CFLAGS+=" -mmmx -msse -msse2 -msse3 -mssse3 -msse4.1 -msse4.2 -maes -mavx -mfma -mavx2 " fi if [[ "${GOTAVX512}" == "Y" ]]; then echo "using AVX512 instructions" - FORCETARGET=" --disable-sse-assembly-kernels --enable-avx-kernels --enable-avx2-kernels --enable-avx512-kernels " + FORCETARGET=" --disable-sse-assembly --enable-avx --enable-avx2 --enable-avx512 " fi fi #USE_HWOPT if [[ `${CC} -dM -E - < /dev/null 2> /dev/null | grep -c GNU` > 0 ]] ; then @@ -263,45 +262,6 @@ fi if [[ ! -z "${BLASOPT}" ]]; then MYLINK+=" ${BLASOPT} " fi -if [[ ! -z "${USE_OPENMP}" ]]; then - export OMPFLAGS="--enable-openmp" - if [ -f ${HOMEBREW_PREFIX}/opt/libomp/lib/libomp.a ] - then - MYFCFLAGS+="-I${HOMEBREW_PREFIX}/opt/libomp/include" - MYCFLAGS+="-I${HOMEBREW_PREFIX}/opt/libomp/include" - MYLINK+=" -L${HOMEBREW_PREFIX}/opt/libomp/lib -lomp" - fi -fi -if [[ ! -z "${ELPA_NVIDIA}" ]]; then -# check if we have nvcc in the PATH - if ! [ -x "$(command -v nvcc)" ]; then - echo - echo nvcc not found - echo nvcc is required for building Elpa with Nvidia GPUs - echo - exit 1 - fi - GPUFLAGS=--enable-nvidia-gpu-kernels - if [[ ! -z "${GPU_ARCH}" ]]; then - export NVCC_APPEND_FLAGS=-arch=${GPU_ARCH} - GPUFLAGS+=" --with-NVIDIA-GPU-compute-capability=${GPU_ARCH} " -# if [[ "${GPU_ARCH}" == sm_80 ]]; then -# GPUFLAGS+=" --enable-nvidia-sm80-gpu-kernels " -# fi - fi -# GPUFLAGS+=" --with-default-real-kernel=nvidia_gpu " - if [[ ! -z "${CUDA_ROOT}" ]]; then - GPUFLAGS+=" --with-cuda-path=${CUDA_ROOT} " - else - echo " " - echo "Please specify location of CUDA installation" - echo "by setting the env. variable CUDA_ROOT" - echo " " - exit 1 - - fi - MYLDFLAGS+=-lstdc++ -fi echo MYFCFLAGS is $MYFCFLAGS echo MYCFLAGS is $MYCFLAGS echo 64ints is $sixty4_int @@ -313,21 +273,17 @@ export LIBS="${MYLINK}" export FC=$MPIF90 export CC=$MPICC echo FC is $MPIF90 CC is $MPICC CXX is $MPICXX - set -x FC=$MPIF90 CC=$MPICC CXX=$MPICXX ../configure \ $sixty4_int \ CFLAGS="$MYCFLAGS" \ FCFLAGS="$MYFCFLAGS" \ - LDFLAGS="$MYLDFLAGS" \ --enable-option-checking=fatal \ + --disable-openmp \ --disable-dependency-tracking \ --disable-shared --enable-static \ --disable-c-tests \ - --disable-detect-mpi-launcher \ ${FORCETARGET} \ - ${GPUFLAGS} \ - ${OMPFLAGS} \ - --prefix=${NWCHEM_TOP}/src/libext || { echo config libs failure; dump_build_env ; exit 1; } +--prefix=${NWCHEM_TOP}/src/libext unset FORCETARGET unset LIBS unset FCFLAGS @@ -337,11 +293,7 @@ unset SCALAPACK_LDFLAGS echo mpif90 is `which mpif90` echo MPIF90 is "$MPIF90" if [[ "$USE_MANUALCPP" == 1 ]]; then echo @@@@ MANUALCPP @@@; fi -make FC=$MPIF90 CC=$MPICC CXX=$MPICXX install-libLTLIBRARIES -j4 || { echo make libs failure; dump_build_env ; exit 1; } -make FC=$MPIF90 CC=$MPICC CXX=$MPICXX install-nobase_elpa_includeHEADERS || { echo make headers1 failure; dump_build_env ; exit 1; } -make FC=$MPIF90 CC=$MPICC CXX=$MPICXX install-nobase_nodist_elpa_includeHEADERS || { echo make headers2 failure; dump_build_env ; exit 1; } -make FC=$MPIF90 CC=$MPICC CXX=$MPICXX install-pkgconfigDATA || { echo make installpkg failure; dump_build_env ; exit 1; } -make FC=$MPIF90 CC=$MPICC CXX=$MPICXX install-binPROGRAMS || { echo make instalbins failure; dump_build_env ; exit 1; } +make FC=$MPIF90 CC=$MPICC CXX=$MPICXX -j4 if [[ "$?" != "0" ]]; then echo " " echo "Elpa compilation failed" @@ -350,12 +302,7 @@ if [[ "$?" != "0" ]]; then cat config.log exit 1 fi -# make V=0 install + make V=0 install -if [[ ! -z "${USE_OPENMP}" ]]; then - ompsuffix="_openmp" -fi -cp ${NWCHEM_TOP}/src/libext/lib/libelpa${ompsuffix}.a ${NWCHEM_TOP}/src/libext/lib/libnwc_elpa.a -${NWCHEM_TOP}/src/libext/bin/elpa2_print_kernels${ompsuffix} -cp -r ${NWCHEM_TOP}/src/libext/include/elpa${ompsuffix}-* ${NWCHEM_TOP}/src/libext/include/elpa -mkdir -p ${NWCHEM_TOP}/src/libext/lib/pkgconfig +cp ${NWCHEM_TOP}/src/libext/lib/libelpa.a ${NWCHEM_TOP}/src/libext/lib/libnwc_elpa.a +cp -r ${NWCHEM_TOP}/src/libext/include/elpa-${SHORTVERSION} ${NWCHEM_TOP}/src/libext/include/elpa diff --git a/src/libext/libext_utils/cmake.sh b/src/libext/libext_utils/cmake.sh index dd2c448d51..ca3c62bcaa 100755 --- a/src/libext/libext_utils/cmake.sh +++ b/src/libext/libext_utils/cmake.sh @@ -1,11 +1,7 @@ -export CMAKE_VERSION_REQUIRED=3.26.0 -CMAKE_VER_REQ_MAJ=$(echo ${CMAKE_VERSION_REQUIRED}|cut -d . -f 1) -CMAKE_VER_REQ_MIN=$(echo ${CMAKE_VERSION_REQUIRED}|cut -d . -f 2) - get_cmake_release(){ UNAME_S=$(uname -s) CPU=$(uname -m) - CMAKE_VER=${CMAKE_VERSION_REQUIRED} + CMAKE_VER=3.26.0 orgdir=`pwd` cmake_instdir=$1 echo "Parameter #1 is $1" @@ -51,15 +47,13 @@ get_cmake_release(){ } get_cmake_master(){ - CMAKE_COMMIT=v3.26.6 + CMAKE_COMMIT=09dd52c9d2684e933a3e013abc4f6848cb1befbf if [[ -f "cmake-$CMAKE_COMMIT.zip" ]]; then echo "using existing" "cmake-$CMAKE_COMMIT.zip" >> /tmp/cmake.log else - curl -L https://github.com/Kitware/CMake/archive/refs/tags/$CMAKE_COMMIT.zip -o cmake-$CMAKE_COMMIT.zip + curl -L https://gitlab.kitware.com/cmake/cmake/-/archive/$CMAKE_COMMIT.zip -o cmake-$CMAKE_COMMIT.zip fi - rm -rf CMake* unzip -n -q cmake-$CMAKE_COMMIT.zip - ln -sf CMake* cmake-$CMAKE_COMMIT mkdir -p cmake-$CMAKE_COMMIT/build cd cmake-$CMAKE_COMMIT/build if [[ -x "$(command -v cmake)" ]]; then diff --git a/src/libext/libext_utils/getfiles_utils.sh b/src/libext/libext_utils/getfiles_utils.sh deleted file mode 100644 index a8f6ff954d..0000000000 --- a/src/libext/libext_utils/getfiles_utils.sh +++ /dev/null @@ -1,95 +0,0 @@ - -get_elpa(){ - if [[ $# -eq 0 ]] ; then - elpa_shortv=2025.06.002 - else - elpa_shortv=$1 - fi - echo "Parameter #1 is $1" -# VERSION=new_release_${elpa_shortv} - VERSION=${elpa_shortv} - echo ELPA VERSION is $VERSION - if [ -f elpa-${VERSION}.tar.gz ]; then - echo "using existing" elpa-${VERSION}.tar.gz - return 0 - else - rm -rf elpa* - ELPA_URL=("https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/${VERSION}/elpa-${VERSION}.tar.gz" \ - "https://web.archive.org/web/20260214233634/https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/new_release_2025.06.002/elpa-new_release_2025.06.002.tar.gz") - for url in "${ELPA_URL[@]}" - do - echo using $url - tries=1 - until [ "$tries" -ge 3 ] - do - if [ "$tries" -gt 1 ]; then echo sleeping for 9s ;sleep 9; echo attempt no. $tries ; fi - curl -L --progress-bar $url -o elpa-${VERSION}.tar.gz - #echo checking gz integrity - if [ -f elpa-${VERSION}.tar.gz ]; then - gzip -t elpa-${VERSION}.tar.gz >& /dev/null - if [ $? -eq 0 ]; then break ; fi - fi - tries=$((tries+1)) - done - gzip -t elpa-${VERSION}.tar.gz >& /dev/null - if [ $? -eq 0 ]; then return 0 ; fi - done - fi - return 1 -} -get_scalapack(){ - if [[ $# -eq 0 ]] ; then - # version=2.1.0 - COMMIT=a23c2cdc6586c427686f6097ae66bb54ef693571 - #COMMIT=bd1768b91262b4cdc7dd5f87b373b9b18eda4636 - #COMMIT=b935167ca4d244735abc04a3cd4f6d56699702a0 - else - COMMIT=$1 - fi - echo "Parameter #1 is $1" - echo Scalapack commit is $COMMIT - rm -rf scalapack - if [[ -f "scalapack-$COMMIT.tar.gz" ]]; then - echo "using existing" "scalapack-$COMMIT.tar.gz" - else - echo "downloading" "scalapack-$COMMIT.tar.gz" - rm -f scalapack-$COMMIT.tar.gz - tries=1 - until [ "$tries" -ge 6 ] - do - if [ "$tries" -gt 1 ]; then sleep 9; echo attempt no. $tries ; fi - curl -L https://github.com/Reference-ScaLAPACK/scalapack/archive/$COMMIT.tar.gz -o scalapack-$COMMIT.tar.gz - # check tar.gz integrity - gzip -t scalapack-$COMMIT.tar.gz >& /dev/null - if [ $? -eq 0 ]; then return 0 ; fi - tries=$((tries+1)) ; done - fi - return 1 -} - -get_openblas() -{ - if [[ $# -eq 0 ]] ; then - VERSION=0.3.29 - else - VERSION=$1 - fi - echo "Parameter #1 is $1" - echo OpenBLAS VERSION is $VERSION - if [ -f OpenBLAS-${VERSION}.tar.gz ]; then - echo "using existing" OpenBLAS-${VERSION}.tar.gz - else - rm -rf OpenBLAS* openblas* - tries=1 - until [ "$tries" -ge 6 ] - do - if [ "$tries" -gt 1 ]; then sleep 9; echo attempt no. $tries ; fi - curl -L https://github.com/OpenMathLib/OpenBLAS/archive/v${VERSION}.tar.gz -o OpenBLAS-${VERSION}.tar.gz ; - # check tar.gz integrity - gzip -t OpenBLAS-${VERSION}.tar.gz >& /dev/null - if [ $? -eq 0 ]; then return 0 ; fi - tries=$((tries+1)) ; done - fi - if [ $? -ne 0 ]; then echo "openBLAS tarball not ready"; rm -f OpenBLAS-${VERSION}.tar.gz; return 1 ; fi - return 0 -} diff --git a/src/libext/libxc/build_libxc.sh b/src/libext/libxc/build_libxc.sh index 237aaf5056..be47b4f116 100755 --- a/src/libext/libxc/build_libxc.sh +++ b/src/libext/libxc/build_libxc.sh @@ -9,7 +9,7 @@ check_tgz() { echo $myexit } if [ $# -eq 0 ]; then - VERSION=7.1.2 + VERSION=7.0.0 else VERSION=$1 fi @@ -78,8 +78,7 @@ fi CMAKE_VER_MAJ=$(${CMAKE} --version|cut -d " " -f 3|head -1|cut -d. -f1) CMAKE_VER_MIN=$(${CMAKE} --version|cut -d " " -f 3|head -1|cut -d. -f2) echo CMAKE_VER is ${CMAKE_VER_MAJ} ${CMAKE_VER_MIN} -echo CMAKE_VERSION_REQUIRED is ${CMAKE_VER_REQ_MAJ} ${CMAKE_VER_REQ_MIN} -if ((CMAKE_VER_MAJ < ${CMAKE_VER_REQ_MAJ})) || (((CMAKE_VER_MAJ == ${CMAKE_VER_REQ_MAJ}) && (CMAKE_VER_MIN < ${CMAKE_VER_REQ_MIN}))); then +if ((CMAKE_VER_MAJ < 3)) || (((CMAKE_VER_MAJ == 3) && (CMAKE_VER_MIN < 24))); then cmake_instdir=../libext_utils get_cmake_release $cmake_instdir echo PATH is $PATH @@ -94,8 +93,8 @@ if ((CMAKE_VER_MAJ < ${CMAKE_VER_REQ_MAJ})) || (((CMAKE_VER_MAJ == ${CMAKE_VER_R fi cd libxc -#ls -lrt ../mylibxc_cmake.patch -#patch -p1 < ../mylibxc_cmake.patch +ls -lrt ../mylibxc_cmake.patch +patch -p1 < ../mylibxc_cmake.patch # patch pk09 to avoid compiler memory problems #patch -p0 -N < ../pk09.patch mkdir -p build @@ -124,13 +123,9 @@ if [[ "${USE_HWOPT}" == "n" ]]; then else enable_xhost_flag=ON fi -python3 -m venv vpytest -source vpytest/bin/activate -python -m pip install --upgrade pip pytest -python -m pip list + $CMAKE -E env CFLAGS="$cflags" LDFLAGS="$ldflags" FCFLAGS="$fcflags" FFLAGS="$fcflags" \ $CMAKE -DCMAKE_INSTALL_PREFIX=${NWCHEM_TOP}/src/libext/libxc/install -DCMAKE_C_COMPILER=$CC -DENABLE_FORTRAN=ON -DCMAKE_Fortran_COMPILER=$FC -DDISABLE_KXC=OFF \ --DBUILD_TESTING=ON -DBUILD_SHARED_LIBS=OFF \ -DENABLE_XHOST="$enable_xhost_flag" \ -DENABLE_FORTRAN03=ON \ -DCMAKE_INSTALL_LIBDIR="lib" -DCMAKE_BUILD_TYPE=Release .. @@ -143,5 +138,4 @@ if [[ $(uname -s) == "Linux" ]]; then fi ln -sf ../../install/lib/libxc.a ../../install/lib/libnwc_xc.a ln -sf ../../install/lib/libxcf03.a ../../install/lib/libnwc_xcf03.a -deactivate diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh index d6f7e8e31c..2dce604214 100755 --- a/src/libext/openblas/build_openblas.sh +++ b/src/libext/openblas/build_openblas.sh @@ -1,9 +1,23 @@ #!/usr/bin/env bash #set -v arch=`uname -m` -source ../libext_utils/getfiles_utils.sh VERSION=0.3.29 -get_openblas $VERSION +#COMMIT=974acb39ff86121a5a94be4853f58bd728b56b81 +BRANCH=develop +if [ -f OpenBLAS-${VERSION}.tar.gz ]; then + echo "using existing" OpenBLAS-${VERSION}.tar.gz +else + rm -rf OpenBLAS* + tries=1 ; until [ "$tries" -ge 6 ] ; do + if [ "$tries" -gt 1 ]; then sleep 9; echo attempt no. $tries ; fi + curl -L https://github.com/xianyi/OpenBLAS/archive/v${VERSION}.tar.gz -o OpenBLAS-${VERSION}.tar.gz ; + # check tar.gz integrity + gzip -t OpenBLAS-${VERSION}.tar.gz >& /dev/null + if [ $? -eq 0 ]; then break ; fi + tries=$((tries+1)) ; done +fi +gzip -t OpenBLAS-${VERSION}.tar.gz >& /dev/null +if [ $? -ne 0 ]; then echo "openBLAS tarball not ready"; rm -f OpenBLAS-${VERSION}.tar.gz; exit 1 ; fi tar xzf OpenBLAS-${VERSION}.tar.gz ln -sf OpenBLAS-${VERSION} OpenBLAS cd OpenBLAS @@ -84,8 +98,7 @@ else if [[ -n "${USE_DYNAMIC_ARCH}" ]] || [[ "${USE_HWOPT}" == "n" ]]; then if [[ "$arch" == "x86_64" ]]; then echo "not cross compiling, therefore using DYNAMIC_ARCH " - FORCETARGET+="DYNAMIC_ARCH=1" -# FORCETARGET+="DYNAMIC_ARCH=1 DYNAMIC_OLDER=1" + FORCETARGET+="DYNAMIC_ARCH=1 DYNAMIC_OLDER=1" fi fi fi @@ -236,7 +249,7 @@ if [[ ! -z "${USE_OPENMP}" ]]; then fi GOTFREEBSD=$(uname -o 2>&1|awk ' /FreeBSD/ {print "1";exit}') MYMAKE=make -MAKEJ="MAKE_NB_JOBS=4" +MAKEJ="MAKE_NB_JOBS=2" MAKE_MAJOR=$(make --version 2>& 1|head -1| cut -d " " -f 3 |cut -d . -f 1) MAKE_MINOR=$(make --version 2>& 1|head -1| cut -d " " -f 3 |cut -d . -f 2) if [[ ${MAKE_MAJOR} -ge 4 ]] && [[ ${MAKE_MINOR} -ge 4 ]]; then diff --git a/src/libext/scalapack/build_scalapa.sh b/src/libext/scalapack/build_scalapa.sh index b7bfb2f49c..12016cd1ca 100755 --- a/src/libext/scalapack/build_scalapa.sh +++ b/src/libext/scalapack/build_scalapa.sh @@ -10,7 +10,7 @@ source ../libext_utils/cmake.sh cd $myscalapwd if [[ -z "${MPIF90}" ]]; then -if [[ "$FC" = "_ftn" ]] ; then +if [[ "$FC" = "ftn" ]] ; then MPIF90="ftn" MPICC="cc" else @@ -70,7 +70,7 @@ if [[ ! -z "${BUILD_MPICH}" ]]; then fi echo LDFLAGS for hwloc is $LDFLAGS fi -if [[ ! -z "$USE_CMAKE_MASTER" ]] ; then +if [[ "$FC" = "ftn" ]] || [[ ! -z "$USE_CMAKE_MASTER" ]] ; then get_cmake_master else if [[ -z "${CMAKE}" ]]; then @@ -95,8 +95,7 @@ fi CMAKE_VER_MAJ=$(${CMAKE} --version|cut -d " " -f 3|head -1|cut -d. -f1) CMAKE_VER_MIN=$(${CMAKE} --version|cut -d " " -f 3|head -1|cut -d. -f2) echo CMAKE_VER is ${CMAKE_VER_MAJ} ${CMAKE_VER_MIN} -echo CMAKE_VERSION_REQUIRED is ${CMAKE_VER_REQ_MAJ} ${CMAKE_VER_REQ_MIN} -if ((CMAKE_VER_MAJ < ${CMAKE_VER_REQ_MAJ})) || (((CMAKE_VER_MAJ == ${CMAKE_VER_REQ_MAJ}) && (CMAKE_VER_MIN < ${CMAKE_VER_REQ_MIN}))); then +if ((CMAKE_VER_MAJ < 3)) || (((CMAKE_VER_MAJ == 3) && (CMAKE_VER_MIN < 24))); then cmake_instdir=../libext_utils get_cmake_release $cmake_instdir echo PATH is $PATH @@ -139,11 +138,31 @@ fi if [[ ! -z "$BUILD_OPENBLAS" ]] ; then BLASOPT="-L`pwd`/../lib -lnwc_openblas" fi -source ../libext_utils/getfiles_utils.sh +#git clone https://github.com/scibuilder/scalapack.git +#svn co --non-interactive --trust-server-cert https://icl.utk.edu/svn/scalapack-dev/scalapack/trunk/ scalapack +VERSION=2.1.0 +#curl -L https://github.com/Reference-ScaLAPACK/scalapack/archive/v${VERSION}.tar.gz -o scalapack.tgz +#COMMIT=bc6cad585362aa58e05186bb85d4b619080c45a9 +#COMMIT=ea5d20668a6b8bbee645b7ffe44623c623969d33 +COMMIT=5bad7487f496c811192334640ce4d3fc5f88144b +COMMIT=782e739f8eb0e7f4d51ad7dd23fc1d03dc99d240 COMMIT=a23c2cdc6586c427686f6097ae66bb54ef693571 #COMMIT=bd1768b91262b4cdc7dd5f87b373b9b18eda4636 #COMMIT=b935167ca4d244735abc04a3cd4f6d56699702a0 -get_scalapack $COMMIT +rm -rf scalapack +if [[ -f "scalapack-$COMMIT.tar.gz" ]]; then + echo "using existing" "scalapack-$COMMIT.tar.gz" +else + echo "downloading" "scalapack-$COMMIT.tar.gz" + rm -f scalapack-$COMMIT.tar.gz + tries=1 ; until [ "$tries" -ge 6 ] ; do + if [ "$tries" -gt 1 ]; then sleep 9; echo attempt no. $tries ; fi + curl -L https://github.com/Reference-ScaLAPACK/scalapack/archive/$COMMIT.tar.gz -o scalapack-$COMMIT.tar.gz + # check tar.gz integrity + gzip -t scalapack-$COMMIT.tar.gz >& /dev/null + if [ $? -eq 0 ]; then break ; fi + tries=$((tries+1)) ; done +fi tar xzf scalapack-$COMMIT.tar.gz ln -sf scalapack-*$COMMIT scalapack #ln -sf scalapack-${VERSION} scalapack @@ -221,18 +240,10 @@ if [[ -z "$MPICH_FC" ]] ; then export MPICH_FC="$FC" fi echo MPICH_FC is "$MPICH_FC" -if [[ -z "$OMPI_FC" ]] ; then - export OMPI_FC="$FC" -fi -echo OMPI_FC is "$OMPI_FC" if [[ -z "$MPICH_CC" ]] ; then export MPICH_CC="$CC" fi echo MPICH_CC is "$MPICH_CC" -if [[ -z "$OMPI_CC" ]] ; then - export OMPI_CC="$CC" -fi -echo OMPI_CC is "$OMPI_CC" echo $(${MPICC} -show) #Intel MPI if [[ -z "$I_MPI_F90" ]] ; then @@ -257,13 +268,10 @@ if [[ -z "$PE_ENV" ]] ; then fi #fix for clang 12 error in implicit-function-declaration GOTCLANG=$( "$MPICC" -dM -E - /dev/null |grep __clang__|head -1|cut -c19) -GOTNVC=$( "$MPICC" -dM -E - /dev/null |grep __NVCOMPILER\ |cut -d " " -f 3) if [[ `${MPICC} -dM -E - < /dev/null 2> /dev/null | grep -c GNU` > 0 ]] ; then - if [[ ${GOTNVC} != 1 ]]; then let GCCVERSIONGT12=$(expr `${MPICC} -dumpversion | cut -f1 -d.` \> 12) let GCCVERSIONGT13=$(expr `${MPICC} -dumpversion | cut -f1 -d.` \> 13) let GCCVERSIONGT14=$(expr `${MPICC} -dumpversion | cut -f1 -d.` \> 14) - fi fi if [[ ${GOTCLANG} == "1" ]] || [[ ${GCCVERSIONGT12} == "1" ]] ; then diff --git a/src/mp2_grad/mp2_make_tuhf.F b/src/mp2_grad/mp2_make_tuhf.F index 128c48c1c8..6c6413e4b7 100644 --- a/src/mp2_grad/mp2_make_tuhf.F +++ b/src/mp2_grad/mp2_make_tuhf.F @@ -50,7 +50,6 @@ c parameter (eps=1d-14) c logical otdebug - logical dumpabij logical do_mirra,do_mirrb,do_mirr integer g_ta_mirr,g_tb_mirr,g_ta_org,g_tb_org logical util_mirrmat,tuhfreplicated @@ -59,14 +58,12 @@ c external util_mirrmem c integer l_ia_uv, k_ia_uv, l_tmp, k_tmp, l_ia_jb, k_ia_jb - character*255 dumpabij_fn double precision ddot external ddot c #include "bitops.fh" c otdebug = util_print('tdebug',print_debug) - dumpabij = util_print('dumpabij',print_never) c eaa=0.0d0 eab=0.0d0 @@ -136,11 +133,6 @@ c endif tunitptra=1 tunitptrb=1 - if(dumpabij) then - call util_file_name('dumpabij',.false.,.true.,dumpabij_fn) - write(6,*)' dumpabij filename', dumpabij_fn - open(90, status='unknown', form='formatted', file=dumpabij_fn) - endif do i=oseg_lo,oseg_hi symi=irs_a(i) call ga_zero(g_t_a) @@ -268,18 +260,11 @@ c $ -eval_a(i)-eval_a(j) t=dbl_mb(counta+k_ia_jb+j-sym_lo_oa(symj))/denom if(abs(t).lt.eps)t=0.0d0 - if(dumpabij.and.abs(t).gt.0d0) - D write(90,9012) - A nbf*(nbf*(nbf*(i-1)+(j-1))+a_a-1)+b, - I i, j, a_a, b, - N -0.25d0*t*t*denom*denom, - D denom c eaa=eaa+t*t*denom dbl_mb(counta+k_ia_jb+j-sym_lo_oa(symj))=t enddo counta=counta+(sym_hi_oa(symj)-sym_lo_oa(symj)+1) - 9012 format(1x,i12,4i6,2(1pe15.7)) endif enddo if(task.eq.'gradient' .and. counta.gt.0)then @@ -309,12 +294,6 @@ c $ -eval_a(i)-eval_b(j) t=dbl_mb(countb+k_ia_jb+j-sym_lo_ob(symj))/denom if(abs(t).lt.eps)t=0.0d0 - if(dumpabij.and.abs(t).gt.0d0) - D write(90,9012) - N nbf*(nbf*(nbf*(i-1)+(j-1))+a_a-1)+b, - I i, j, a_a, b, - N -0.5d0*t*t*denom*denom, - D denom eab=eab+t*t*denom dbl_mb(countb+k_ia_jb+j-sym_lo_ob(symj))=t enddo diff --git a/src/nwc_columbus/aoints/GNUmakefile b/src/nwc_columbus/aoints/GNUmakefile index 4e2584c5d7..2398d1011f 100644 --- a/src/nwc_columbus/aoints/GNUmakefile +++ b/src/nwc_columbus/aoints/GNUmakefile @@ -3,10 +3,8 @@ include ../../config/makefile.h -MAKEFLAGS = -j 1 --no-print-directory -OBJ = nwc_sym_mod.o -OBJ_OPTIMIZE = \ - dft_aoints.o wrt_dft_aoints.o int_1e_sifs.o \ +OBJ_OPTIMIZE = nwc_sym_mod.o \ + dft_aoints.o wrt_dft_aoints.o int_1e_sifs.o \ int_so_sifs.o int_2e_sifs.o int_2e_sifs_a.o \ sifs_2e_task.o int_2e_sifs_b.o nadct_trace.o \ rdhcid.o egrad_trace.o rd1mat.o sif2ga.o \ diff --git a/src/nwchem.F b/src/nwchem.F index 28817b4193..6b9f051928 100644 --- a/src/nwchem.F +++ b/src/nwchem.F @@ -30,7 +30,7 @@ c c $Id$ c c ====================================================================================================== -C> \mainpage Northwest Computational Chemistry Package (NWChem) 7.3.1 +C> \mainpage Northwest Computational Chemistry Package (NWChem) 7.3.0 C> C> NWChem is an open-source computational chemistry package distributed under the terms of C> the Educational Community License (ECL) 2.0 @@ -143,9 +143,7 @@ c Initialize local memory allocator & global array tools C call ga_initialize_ltd(ma_sizeof(mt_dbl,global,mt_byte)) ! this must happen after GA and before MA! -#if defined(USE_CUDA_AFFINITY) || defined(USE_OPENACC_AFFINITY) call util_setup_gpu_affinity() -#endif if ( ga_uses_ma() ) then if (.not.ma_init(mt_dbl, stack, heap+global)) & call errquit('nwchem.F: ma_init failed (ga_uses_ma=T)',911, @@ -173,7 +171,6 @@ C 99 format(2x,'NWChem w/ OpenMP: maximum threads = ',i4) do_printaff=.false. #if defined(USE_OPENMP) - call util_setmaxthreads() !$omp parallel !$omp master if (ga_nodeid().eq.0) write(luout,99) omp_get_max_threads() @@ -475,7 +472,7 @@ c write(LuOut,*) write(LuOut,*) call util_print_centered(LuOut, - $ 'Northwest Computational Chemistry Package (NWChem) 7.3.1', + $ 'Northwest Computational Chemistry Package (NWChem) 7.3.0', $ 40, .true.) write(LuOut,*) write(LuOut,*) @@ -571,7 +568,7 @@ C C Print version information to ecce.out file C compiled(inp_strlen(compiled)+1:inp_strlen(compiled)+25) = - $ ' Version 7.3.1' + $ ' Version 7.3.0' call ecce_print_version(compiled(1:inp_strlen(compiled))) C If ( Inp_StrLen(BatchID) .gt. 0) then diff --git a/src/nwdft/dftgrad/dft_gradients.F b/src/nwdft/dftgrad/dft_gradients.F index 683e3dd435..fa7bcec73f 100644 --- a/src/nwdft/dftgrad/dft_gradients.F +++ b/src/nwdft/dftgrad/dft_gradients.F @@ -622,7 +622,9 @@ c & call errquit('dft_gradients: could not alloc j hessian', & 1, MA_ERR) call dfill(9*nat*nat, 0.0d0, dbl_mb(k_hess), 1) - call j_hessian(rtdb,iga_dens, log_mb(k_act), nactive, + if (bgj_print() .gt. 0) + & write(LuOut,*)'*** In dft_gradients: calling j_hessian' + call j_hessian(iga_dens, log_mb(k_act), nactive, & dbl_mb(k_hess)) status = MA_pop_stack(l_hess) if (.not.status) call @@ -659,6 +661,8 @@ c!!! call int_app_set_no_texas(rtdb) c c Allocate and initialize temp GA's for RHS c + if (bgj_print() .gt. 0) + & write(*,*)'*** j cpks rhs test: nactive =',nactive if (nat.gt.100) & call errquit('dft_gradients: dimension error in test',0, & UNKNOWN_ERR) @@ -676,7 +680,9 @@ c endif enddo - call j_cpks_rhs(rtdb,iga_dens, log_mb(k_act), nactive, g_rhs) + if (bgj_print() .gt. 0) + & write(LuOut,*)'*** In dft_gradients: calling j_cpks_rhs' + call j_cpks_rhs(iga_dens, log_mb(k_act), nactive, g_rhs) do i = 1, nat if (log_mb(k_act+i-1)) then diff --git a/src/nwdft/dftgrad/dftg_getxc.F b/src/nwdft/dftgrad/dftg_getxc.F index b806ca4be6..bc5c0234ed 100644 --- a/src/nwdft/dftgrad/dftg_getxc.F +++ b/src/nwdft/dftgrad/dftg_getxc.F @@ -95,7 +95,7 @@ c endif c c Compute via direct numerical quadrature. - if(.not.grid_written.and.(.not.largenode)) then + if(.not.grid_written) then c c check if we can get the grid from a file c @@ -131,6 +131,8 @@ c & call errquit('dftg_getxc: could not allocate xc hessian', & 1, MA_ERR) call dfill(9*natom*natom, 0.0d0, dbl_mb(k_hess), 1) + if (bgj_print() .gt. 0) + & write(LuOut,*)'*** In dftg_getxc: calling xc_hessian' call xc_hessian(geom,rtdb,nbf_ao,ao_bas_han, . iga_dens, oactive, nactive, dbl_mb(k_hess), . scftype) @@ -150,6 +152,8 @@ c c c Allocate and initialize temp GA's for RHS c + if (bgj_print() .gt. 0) + & write(*,*)'*** xc cpks rhs test: nactive =',nactive if (ipol*3*natom.gt.100) & call errquit('dftg_getxc: dimension error in test',0, & INPUT_ERR) @@ -189,6 +193,8 @@ c endif enddo + if (bgj_print() .gt. 0) + & write(LuOut,*)'*** In dftg_getxc: calling xc_cpks_rhs' call xc_cpks_rhs(geom,rtdb,nbf_ao,ao_bas_han, . iga_dens, oactive, nactive, g_rhs, . scftype) diff --git a/src/nwdft/dftgrad/dftg_griddo.F b/src/nwdft/dftgrad/dftg_griddo.F index 9cdebbedd8..6e8b6f53b0 100644 --- a/src/nwdft/dftgrad/dftg_griddo.F +++ b/src/nwdft/dftgrad/dftg_griddo.F @@ -136,6 +136,9 @@ c Ec = 0.d0 Ex = 0.d0 oprint = util_print('quadrature', print_high) + if (bgj_print() .gt. 0) + & write(*,*)'*** dftg_gridv0a: logicals ', + & do_force,do_hess,do_cpks_r c c Determine the XC energy functionals. c diff --git a/src/nwdft/dftgrad/dftg_gridv0a.F b/src/nwdft/dftgrad/dftg_gridv0a.F index 6743746119..99d624142a 100644 --- a/src/nwdft/dftgrad/dftg_gridv0a.F +++ b/src/nwdft/dftgrad/dftg_gridv0a.F @@ -169,6 +169,9 @@ c me = ga_nodeid() Ec = 0.d0 Ex = 0.d0 + if (bgj_print() .gt. 0) + & write(*,*)'*** dftg_gridv0a: logicals ', + & do_force,do_hess,do_cpks_r c c Determine the XC energy functionals. c diff --git a/src/nwdft/dftgrad/j_nucder_gen.F b/src/nwdft/dftgrad/j_nucder_gen.F index d9fd543c33..059f08a179 100644 --- a/src/nwdft/dftgrad/j_nucder_gen.F +++ b/src/nwdft/dftgrad/j_nucder_gen.F @@ -7,43 +7,41 @@ c BGJ - 9/98 c c $Id$ c - subroutine j_hessian(rtdb,g_dens, oactive, nactive, hess) + subroutine j_hessian(g_dens, oactive, nactive, hess) c c Wrapper routine for J hessian without fitting c implicit none c - integer rtdb integer g_dens ! [input] GA handle for total density integer nactive ! [input] number of active atoms logical oactive(nactive) ! [input] key to active atoms double precision hess(*) ! [output] J hessian matrix c - call j_deriv_gen(rtdb,g_dens, oactive, nactive, hess, 0, 2) + call j_deriv_gen(g_dens, oactive, nactive, hess, 0, 2) c return end c c - subroutine j_cpks_rhs(rtdb,g_dens, oactive, nactive, g_rhs) + subroutine j_cpks_rhs(g_dens, oactive, nactive, g_rhs) c c Wrapper routine for J CPKS RHS without fitting c implicit none c - integer rtdb integer g_dens ! [input] handle to total density integer nactive ! [input] number of active atoms logical oactive(nactive) ! [input] key to active atoms integer g_rhs(*) ! [output] J CPKS RHS matrices c - call j_deriv_gen(rtdb,g_dens, oactive, nactive, 0d0, g_rhs, 3) + call j_deriv_gen(g_dens, oactive, nactive, 0d0, g_rhs, 3) c return end c c - subroutine j_deriv_gen(rtdb,g_dens, oactive, nactive, hess, g_rhs, + subroutine j_deriv_gen(g_dens, oactive, nactive, hess, g_rhs, & calc_type) c c $Id$ @@ -67,7 +65,6 @@ c external ga_create_atom_blocked c!!! End BGJ temp test code c - integer rtdb integer g_dens ! [input] handle to total density integer nactive ! [input] number of active atoms logical oactive(nactive) ! [input] key to active atoms @@ -81,6 +78,7 @@ c c Local declarations c logical do_hess, do_cpks_r + integer rtdb integer natoms integer l_d_ija, k_d_ija, l_d_kla, k_d_kla, ldim1, ldim2, & l_db, k_db, l_scr, k_scr, lscr, l_buf, k_buf, lbuf, @@ -94,11 +92,16 @@ c !!! Start BGJ temp test code integer l_ti_db, k_ti_db c !!! End BGJ temp test code c + if (bgj_print() .gt. 0) + & write(*,*)'--------Entered j_deriv_gen-------------' do_hess = calc_type .eq. 2 do_cpks_r = calc_type .eq. 3 if (.not. (do_hess .or. do_cpks_r)) & call errquit('j_deriv_gen: illegal calculation type',0, & INPUT_ERR) + if (bgj_print() .gt. 0) + & write(*,*)'logicals ', do_hess, do_cpks_r + rtdb = bgj_get_rtdb_handle() if (.not. geom_ncent(geom, natoms)) & call errquit('j_deriv_gen: geom_ncent failed',1, GEOM_ERR) #if 0 @@ -144,6 +147,8 @@ c of dftg_cdfit_gen (allocation is set up properly in j_nucder_alloc) c The s34 array is used for the fitting coefficients in the c fitted case (allocation is set up properly in j_nucder_alloc) c + if (bgj_print().gt.0) write(*,*) + & ': what about oactive for fitted J?' call dftg_cdfit_gen(geom,AO_bas_han, CD_bas_han, & nbf_cd, natoms, tol2e, & dbl_mb(k_scr), lscr, dbl_mb(k_buf), lbuf, @@ -238,6 +243,70 @@ c enddo endif c +c !!! BGJ test !!! +c All the code from here to the next !!! BGJ test !!! can be removed once +c the code is stable +c + if (bgj_print() .gt. 0) then + if (do_hess) then +c + write(LuOut,*) 'j_deriv_gen: j hessian' + call output(hess,1,3*natoms,1,3*natoms,3*natoms,3*natoms,1) +c +c TI check +c + if (.not. MA_push_get(MT_DBL, natoms*natoms*9, 'ti_hess', + & l_ti_hess, k_ti_hess)) + & call errquit('j_nucder_gen: could not alloc ti_hess',1, + & MA_ERR) + call dcopy(natoms*natoms*9, hess, 1, dbl_mb(k_ti_hess), 1) + call hessti(dbl_mb(k_ti_hess),natoms) + if (.not. MA_pop_stack(l_ti_hess)) + & call errquit('j_nucder_gen: could not pop ti_hess',1, + & MA_ERR) +c + else if (do_cpks_r) then +c + do i = 1, natoms + if (oactive(i)) then + do j = 1, 3 + write(*,*)'*** j cpks rhs matrix',j,i + call ga_print(g_rhs(j,i)) + enddo + endif + enddo +c +c TI check +c + g_ti(1) = ga_create_atom_blocked (geom, ao_bas_han, + & 'TI check x') + g_ti(2) = ga_create_atom_blocked (geom, ao_bas_han, + & 'TI check y') + g_ti(3) = ga_create_atom_blocked (geom, ao_bas_han, + & 'TI check z') + do j = 1, 3 + call ga_zero(g_ti(j)) + enddo + do i = 1, natoms + if (oactive(i)) then + do j = 1, 3 + call ga_add(1d0, g_rhs(j,i), 1d0, g_ti(j), g_ti(j)) + enddo + endif + enddo + do j = 1, 3 + write(*,*)'*** TI check',j + call ga_print(g_ti(j)) + if (.not.ga_destroy(g_ti(j))) then + call errquit('j_deriv_gen: could not destroy TI',j, + & GA_ERR) + endif + enddo +c + endif + write(*,*)'--------Leaving j_deriv_gen-------------' + endif +c !!! BGJ test !!! c return end diff --git a/src/nwdft/grid/grid_rtrunc.F b/src/nwdft/grid/grid_rtrunc.F index fc2a3f6ad2..18cc7d72ba 100644 --- a/src/nwdft/grid/grid_rtrunc.F +++ b/src/nwdft/grid/grid_rtrunc.F @@ -246,10 +246,8 @@ c if (ilo .eq. 0) then dexpo=sqrt(alpha)*r if(dexpo.gt.40d0) then - valexp=0d0 value=0d0 else - valexp=exp(-alpha*r*r) #if defined(WIN32) ||defined(LINUX) value = 0.5d0*sqrt(4.0d0*atan(1.0d0)/alpha)* $ derfc(dexpo) @@ -258,14 +256,13 @@ c $ erfc(dexpo) #endif endif + endif + if(alpha*r*r.gt.500d0) then + valexp=0d0 + value =0d0 else - if(alpha*r*r.gt.500d0) then - valexp=0d0 - value =0d0 - else - valexp=exp(-alpha*r*r) - value =valexp/(2.0d0*alpha) - endif + valexp=exp(-alpha*r*r) + value =valexp/(2.0d0*alpha) endif c do i = ilo+2,k,2 diff --git a/src/nwdft/input_dft/dft_rdinput.F b/src/nwdft/input_dft/dft_rdinput.F index 652aaa32f9..ac03d289cc 100644 --- a/src/nwdft/input_dft/dft_rdinput.F +++ b/src/nwdft/input_dft/dft_rdinput.F @@ -1158,7 +1158,7 @@ c CDFIT=bas_rtdb_load(rtdb, geom, CD_bas_han, 'cd basis') endif if (CDFIT)then - call int_init(rtdb,2,(/ao_bas_han,cd_bas_han/)) + call int_init(rtdb, 1, cd_bas_han) if (.not. int_norm_2c(rtdb,CD_bas_han)) & call errquit('rdinput: int_norm_2c failed', 208, BASIS_ERR) call int_terminate() diff --git a/src/nwdft/lr_tddft/tddft_analysis.F b/src/nwdft/lr_tddft/tddft_analysis.F index 5fcaba1059..201bc42a37 100644 --- a/src/nwdft/lr_tddft/tddft_analysis.F +++ b/src/nwdft/lr_tddft/tddft_analysis.F @@ -1882,7 +1882,7 @@ c if (.not.rtdb_put(rtdb,'tddft:energy',mt_dbl,1,energy)) 1 call errquit('tddft_analysis: failed to put tddft energy',0, & RTDB_ERR) - if(ga_nodeid().eq.0) write(luout,*) ' stored tddft:energy ',energy + if(ga_nodeid().eq.0) write(6,*) ' stored tddft:energy ',energy c storing all calculated excited state energies on RTDB if(.not.rtdb_put(rtdb,'tddft:energy-all',mt_dbl,nroots, $ apbval(1:nroots))) diff --git a/src/nwdft/lr_tddft_grad/tddft_grad_compute_t.F b/src/nwdft/lr_tddft_grad/tddft_grad_compute_t.F index f5aca0ca49..e89ebd5dee 100644 --- a/src/nwdft/lr_tddft_grad/tddft_grad_compute_t.F +++ b/src/nwdft/lr_tddft_grad/tddft_grad_compute_t.F @@ -175,7 +175,7 @@ c if(transa.eq.'t'.or.transa.eq.'T') then call tddft_transpatch(g_a,g_in1,alo,ahi) endif - if(transb.eq.'t'.or.transb.eq.'T') then + if(transb.eq.'t'.or.transa.eq.'T') then call tddft_transpatch(g_b,g_in2,blo,bhi) endif call nga_matmul_patch('n','n',alpha,beta, diff --git a/src/nwdft/scf_dft_cg/dft_cg_info.F b/src/nwdft/scf_dft_cg/dft_cg_info.F index ae009f3626..07c229d4c4 100644 --- a/src/nwdft/scf_dft_cg/dft_cg_info.F +++ b/src/nwdft/scf_dft_cg/dft_cg_info.F @@ -31,6 +31,19 @@ c integer mult integer cd_basis c +c hf_job = .not. bgj_have_xc() +c if (bgj_print() .gt. 0) +c & write(*,*)'*** scf_get_info: hf_job ',hf_job +c +c if (.not. rtdb_cget(rtdb, 'title', 1, title)) +c $ title = ' ' +c +c load geometry and symmetry info +c +c if (.not. geom_create(geom, 'geometry')) +c $ call errquit('dft_cg_init: geom_create?', 0, GEOM_ERR) +c if (.not. geom_rtdb_load(rtdb, geom, 'geometry')) +c $ call errquit('dft_cg_init: no geometry ', 0, RTDB_ERR) if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then ouser_changed_conv = .true. else @@ -175,6 +188,19 @@ c c Determine no. of open and closed shells ... default is to run closed c shell unless told otherwise c +c if (bgj_print() .gt. 0) +c & write(*,*)'*** !!! more stuff to check in scf_get_info.F !!!' +c if(.not.rtdb_cget(rtdb,'task:theory',1,theory)) +c + call errquit('task: no task input for theory?',0, INPUT_ERR) +c if (.not. rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) +c $ nopen = 0 +c if(theory .eq. 'dft')then +c if (.not. rtdb_get(rtdb, 'dft:mult', MT_INT, 1,mult)) +c * mult = 1 +c nopen = mult - 1 +c endif +c if (.not. rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) +c $ nopen = 0 if (nopen .gt. nelec) call errquit $ ('scf: nopen > nelec ', nopen, INPUT_ERR) if (mod(nelec-nopen,2) .ne. 0) call errquit diff --git a/src/nwdft/scf_dft_cg/dft_uks_energy.F b/src/nwdft/scf_dft_cg/dft_uks_energy.F index 8b06341670..56198e71a3 100644 --- a/src/nwdft/scf_dft_cg/dft_uks_energy.F +++ b/src/nwdft/scf_dft_cg/dft_uks_energy.F @@ -10,6 +10,7 @@ #include "util.fh" #include "cscfps.fh" #include "rtdb.fh" +#include "bgj.fh" #include "case.fh" #include "frozemb.fh" #include "cosmo.fh" @@ -67,7 +68,7 @@ c $ call errquit('dft_uks_energy: invalid vector length',0, $ GA_ERR) cphf_uhf = .false. - if (.not. rtdb_get(rtdb, + if (.not. rtdb_get(bgj_get_rtdb_handle(), & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then cphf_uhf = .false. endif diff --git a/src/nwdft/so_dft/dft_gradients_so.F b/src/nwdft/so_dft/dft_gradients_so.F index 23c9852b3f..b374b1b6a4 100644 --- a/src/nwdft/so_dft/dft_gradients_so.F +++ b/src/nwdft/so_dft/dft_gradients_so.F @@ -491,7 +491,9 @@ c if (.not.status) & call errquit('dft_gradients_so: could not alloc j & hessian', 1, MA_ERR) - call j_hessian(rtdb,iga_dens, log_mb(k_act), nactive, + if (bgj_print() .gt. 0) + & write(6,*)'*** In dft_gradients_so: calling j_hessian' + call j_hessian(iga_dens, log_mb(k_act), nactive, & dbl_mb(k_hess)) status = MA_pop_stack(l_hess) if (.not.status) call @@ -528,6 +530,8 @@ c!!! call int_app_set_no_texas(rtdb) c c Allocate temp GA's for RHS c + if (bgj_print() .gt. 0) + & write(*,*)'*** j cpks rhs test: nactive =',nactive if (nat.gt.100) & call errquit('dft_gradients_so: & dimension error in test',0, UNKNOWN_ERR) @@ -542,7 +546,9 @@ c endif enddo - call j_cpks_rhs(rtdb,iga_dens, log_mb(k_act), nactive, g_rhs) + if (bgj_print() .gt. 0) + & write(6,*)'*** In dft_gradients_so: calling j_cpks_rhs' + call j_cpks_rhs(iga_dens, log_mb(k_act), nactive, g_rhs) do i = 1, nat if (log_mb(k_act+i-1)) then diff --git a/src/nwdft/xc/setACmat.F b/src/nwdft/xc/setACmat.F index f3638f6349..22c6c93d45 100644 --- a/src/nwdft/xc/setACmat.F +++ b/src/nwdft/xc/setACmat.F @@ -193,6 +193,20 @@ c enddo endif c +#if 0 + if (bgj_print() .gt. 1) then + write(LuOut,*) ' setACmat: AMAT out' + call output(amat, 1, nq, 1, ipol, nq, ipol, 1) + if (grad) then + write(LuOut,*) ' setACmat: CMAT out ',xform_Cmat + call output(cmat, 1, nq, 1, 3*ipol, nq, 3*ipol, 1) + endif + if (kske) then + write(LuOut,*) ' setACmat: MMAT out' + call output(mmat, 1, nq, 1, ipol, nq, ipol, 1) + endif + endif +#endif c #if defined(SECOND_DERIV) || defined(THIRD_DERIV) do ii = 1, NCOL_AMAT2 @@ -214,6 +228,16 @@ c enddo enddo endif +#if 0 + if (bgj_print() .gt. 1) then + write(LuOut,*) ' setACmat_d2: AMAT2 out' + call output(amat2, 1, nq, 1, NCOL_AMAT2, nq, NCOL_AMAT2, 1) + if (grad) then + write(LuOut,*) ' setACmat_d2: CMAT2 out' + call output(cmat2, 1, nq, 1, NCOL_CMAT2, nq, NCOL_CMAT2, 1) + endif + endif +#endif #endif c #ifdef THIRD_DERIV diff --git a/src/nwdft/xc/xc_kt1.F b/src/nwdft/xc/xc_kt1.F index 65fcefa558..6cb1363f60 100644 --- a/src/nwdft/xc/xc_kt1.F +++ b/src/nwdft/xc/xc_kt1.F @@ -1,228 +1,228 @@ -c -c this is the gradient correction term by Keal and Tozer, -c which can be used on its own (as in the KT1 functional), -c or forms part of the SSB-D functional -c -c it never includes LDA !! -c (this is taken care of somewhere else) -c -c note that even though the energy is assigned here to the -c exchange, this gradient correction is strictly speaking -c NOT an exchange functional ! -c -c KT1/KT2 reference: -c T.W. Keal, D.J. Tozer, JCP 2006, 119, 3015 -c SSB-D reference: -c M. Swart, M. Sola, F.M. Bickelhaupt, JCP 2009, 131, 094103 -c -#ifndef SECOND_DERIV - Subroutine xc_kt1(tol_rho, fac, rho, delrho, - & Amat, Cmat, nq, ipol, Ex, qwght,ldew,func) -#else - Subroutine xc_kt1_d2(tol_rho, fac, rho, delrho, - & Amat, Amat2, Cmat, Cmat2, nq, ipol, - & Ex, qwght,ldew,func) -#endif -c -C$Id$ -c - implicit none -c -#include "dft2drv.fh" -c - double precision tol_rho, fac, Ex - integer nq, ipol - logical ldew - double precision func(*) ! value of the functional [output] -c -c Charge Density -c - double precision rho(nq,ipol*(ipol+1)/2) -c -c Charge Density Gradient -c - double precision delrho(nq,3,ipol) -c -c Quadrature Weights -c - double precision qwght(nq) -c -c Sampling Matrices for the XC Potential -c - double precision Amat(nq,ipol), Cmat(nq,*) -c -#ifdef SECOND_DERIV -c -c Second Derivatives of the Exchange Energy Functional -c - double precision Amat2(nq,NCOL_AMAT2), Cmat2(nq,NCOL_CMAT2) -#endif -c - double precision DELTA, GAMKT - Parameter (DELTA = 0.1D0, GAMKT= -0.006d0) -c -c References: -c -c Keal, Tozer, JCP 119, 3015 (2003), JCP 121, 5654 (2004) -c Swart, Sola, Bickelhaupt, JCP 131, XXXX (2009) -c Johnson, Gill & Pople, J. Chem. Phys. 98, 5612 (1993) -c -c*************************************************************************** -c - integer n - double precision hrho - double precision rho13, rho43, gamma, g, gdenom, gdenom2 -#ifdef SECOND_DERIV - double precision rho23, rhom23, gdenom3 -#endif -c -c NOTE: the gamma from the KT1 formulation is here called -c gamkt, gamma is in NWChem reserved for grad**2 -c - if (ipol.eq.1) then -c -c ======> SPIN-RESTRICTED <====== -c - do 10 n = 1, nq - if (rho(n,1).lt.tol_rho) goto 10 -c -c Spin alpha: -c - hrho = 0.5d0*rho(n,1) - rho13 = hrho**(1.d0/3.d0) - rho43 = rho13*hrho - gamma = delrho(n,1,1)*delrho(n,1,1) + - & delrho(n,2,1)*delrho(n,2,1) + - & delrho(n,3,1)*delrho(n,3,1) - if (dsqrt(gamma).gt.tol_rho) then - gamma = 0.25d0 * gamma - else - goto 10 - endif -c - gdenom = 1.d0 / (rho43 + DELTA) - gdenom2 = gdenom*gdenom - g = GAMKT * gamma * gdenom -c - Ex = Ex + 2.d0*g*qwght(n)*fac - if (ldew) func(n) = func(n) + 2.d0*g*fac - Amat(n,1) = Amat(n,1) - (4d0/3d0)*GAMKT*gamma*rho13* - & fac*gdenom2 - Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + GAMKT*gdenom*fac -c -#ifdef SECOND_DERIV - rho23 = rho13*rho13 - rhom23 = rho13 / (0.5d0*rho(n,1)) - gdenom3 = gdenom2*gdenom -c - Amat2(n,D2_RA_RA) = Amat2(n,D2_RA_RA) + (4d0/3d0)*GAMKT* - & gamma*(rho23*7d0/3d0 - DELTA*rhom23/3d0)*gdenom3*fac - Cmat2(n,D2_RA_GAA) = Cmat2(n,D2_RA_GAA) - & - (4d0/3d0)*GAMKT*rho13*gdenom2*fac -c -c second derivative w.r.t. gamma is zero ! -c (by construction) -c therefore, nothing added to Cmat2(n,D2_GAA_GAA) -c -#endif -c - 10 continue -c - else -c -c ======> SPIN-UNRESTRICTED <====== -c - do 20 n = 1, nq - if (rho(n,1).lt.tol_rho) goto 20 - if (rho(n,2).lt.tol_rho) goto 25 -c -c Spin alpha: -c - rho13 = rho(n,2)**(1.d0/3.d0) - rho43 = rho13*rho(n,2) - gamma = delrho(n,1,1)*delrho(n,1,1) + - & delrho(n,2,1)*delrho(n,2,1) + - & delrho(n,3,1)*delrho(n,3,1) - if (dsqrt(gamma).lt.tol_rho) then - goto 25 - endif -c - gdenom = 1d0 / (rho43 + DELTA) - gdenom2 = gdenom*gdenom - g = GAMKT * gamma * gdenom -c - Ex = Ex + g*qwght(n)*fac - if (ldew) func(n) = func(n) + g*fac - Amat(n,1) = Amat(n,1) - (4d0/3d0)*GAMKT*gamma*rho13* - & gdenom2*fac - Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + GAMKT*gdenom*fac -c -#ifdef SECOND_DERIV - rho23 = rho13*rho13 - rhom23 = rho13 / rho(n,2) - gdenom3 = gdenom2*gdenom -c - Amat2(n,D2_RA_RA) = Amat2(n,D2_RA_RA) + (4d0/3d0)*GAMKT* - & gamma*(rho23*7d0/3d0 - DELTA*rhom23/3d0)*gdenom3*fac - Cmat2(n,D2_RA_GAA) = Cmat2(n,D2_RA_GAA) - & - (4d0/3d0)*GAMKT*rho13*gdenom2*fac -c -c second derivative w.r.t. gamma is zero ! -c (by construction) -c therefore, nothing added to Cmat2(n,D2_GAA_GAA) -#endif -c - 25 continue -c -c Spin beta: -c - if (rho(n,3).lt.tol_rho) goto 20 -c - rho13 = rho(n,3)**(1.d0/3.d0) - rho43 = rho13*rho(n,3) - gamma = delrho(n,1,2)*delrho(n,1,2) + - & delrho(n,2,2)*delrho(n,2,2) + - & delrho(n,3,2)*delrho(n,3,2) - if (dsqrt(gamma).lt.tol_rho) then - goto 20 - endif -c - gdenom = 1d0 / (rho43 + DELTA) - gdenom2 = gdenom*gdenom - g = GAMKT * gamma * gdenom -c - Ex = Ex + g*qwght(n)*fac - if (ldew) func(n) = func(n) + g*fac - Amat(n,2) = Amat(n,2) - (4d0/3d0)*GAMKT*gamma*rho13* - & fac*gdenom2 - Cmat(n,D1_GBB) = Cmat(n,D1_GBB) + GAMKT*gdenom*fac -c -#ifdef SECOND_DERIV - rho23 = rho13*rho13 - rhom23 = rho13 / rho(n,3) - gdenom3 = gdenom2*gdenom -c - Amat2(n,D2_RB_RB) = Amat2(n,D2_RB_RB) + (4d0/3d0)*GAMKT* - & gamma*(rho23*7d0/3d0 - DELTA*rhom23/3d0)*gdenom3*fac - Cmat2(n,D2_RB_GBB) = Cmat2(n,D2_RB_GBB) - & - (4d0/3d0)*GAMKT*rho13*gdenom2*fac -c -c second derivative w.r.t. gamma is zero ! -c (by construction) -c therefore, nothing added to Cmat2(n,D2_GAA_GAA) -c -#endif -c - 20 continue -c - endif -c - return - end -#ifndef SECOND_DERIV -#define SECOND_DERIV -c -c Compile source again for the 2nd derivative case -c -#include "xc_kt1.F" -#endif +c +c this is the gradient correction term by Keal and Tozer, +c which can be used on its own (as in the KT1 functional), +c or forms part of the SSB-D functional +c +c it never includes LDA !! +c (this is taken care of somewhere else) +c +c note that even though the energy is assigned here to the +c exchange, this gradient correction is strictly speaking +c NOT an exchange functional ! +c +c KT1/KT2 reference: +c T.W. Keal, D.J. Tozer, JCP 2006, 119, 3015 +c SSB-D reference: +c M. Swart, M. Sola, F.M. Bickelhaupt, JCP 2009, 131, 094103 +c +#ifndef SECOND_DERIV + Subroutine xc_kt1(tol_rho, fac, rho, delrho, + & Amat, Cmat, nq, ipol, Ex, qwght,ldew,func) +#else + Subroutine xc_kt1_d2(tol_rho, fac, rho, delrho, + & Amat, Amat2, Cmat, Cmat2, nq, ipol, + & Ex, qwght,ldew,func) +#endif +c +C$Id$ +c + implicit none +c +#include "dft2drv.fh" +c + double precision tol_rho, fac, Ex + integer nq, ipol + logical ldew + double precision func(*) ! value of the functional [output] +c +c Charge Density +c + double precision rho(nq,ipol*(ipol+1)/2) +c +c Charge Density Gradient +c + double precision delrho(nq,3,ipol) +c +c Quadrature Weights +c + double precision qwght(nq) +c +c Sampling Matrices for the XC Potential +c + double precision Amat(nq,ipol), Cmat(nq,*) +c +#ifdef SECOND_DERIV +c +c Second Derivatives of the Exchange Energy Functional +c + double precision Amat2(nq,NCOL_AMAT2), Cmat2(nq,NCOL_CMAT2) +#endif +c + double precision DELTA, GAMKT + Parameter (DELTA = 0.1D0, GAMKT= -0.006d0) +c +c References: +c +c Keal, Tozer, JCP 119, 3015 (2003), JCP 121, 5654 (2004) +c Swart, Sola, Bickelhaupt, JCP 131, XXXX (2009) +c Johnson, Gill & Pople, J. Chem. Phys. 98, 5612 (1993) +c +c*************************************************************************** +c + integer n + double precision hrho + double precision rho13, rho43, gamma, g, gdenom, gdenom2 +#ifdef SECOND_DERIV + double precision rho23, rhom23, gdenom3 +#endif +c +c NOTE: the gamma from the KT1 formulation is here called +c gamkt, gamma is in NWChem reserved for grad**2 +c + if (ipol.eq.1) then +c +c ======> SPIN-RESTRICTED <====== +c + do 10 n = 1, nq + if (rho(n,1).lt.tol_rho) goto 10 +c +c Spin alpha: +c + hrho = 0.5d0*rho(n,1) + rho13 = hrho**(1.d0/3.d0) + rho43 = rho13*hrho + gamma = delrho(n,1,1)*delrho(n,1,1) + + & delrho(n,2,1)*delrho(n,2,1) + + & delrho(n,3,1)*delrho(n,3,1) + if (dsqrt(gamma).gt.tol_rho) then + gamma = 0.25d0 * gamma + else + goto 10 + endif +c + gdenom = 1.d0 / (rho43 + DELTA) + gdenom2 = gdenom*gdenom + g = GAMKT * gamma * gdenom +c + Ex = Ex + 2.d0*g*qwght(n)*fac + if (ldew) func(n) = func(n) + 2.d0*g*fac + Amat(n,1) = Amat(n,1) - (4d0/3d0)*GAMKT*gamma*rho13* + & fac*gdenom2 + Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + GAMKT*gdenom*fac +c +#ifdef SECOND_DERIV + rho23 = rho13*rho13 + rhom23 = rho13 / (0.5d0*rho(n,1)) + gdenom3 = gdenom2*gdenom +c + Amat2(n,D2_RA_RA) = Amat2(n,D2_RA_RA) + (4d0/3d0)*GAMKT* + & gamma*(rho23*7d0/3d0 - DELTA*rhom23/3d0)*gdenom3*fac + Cmat2(n,D2_RA_GAA) = Cmat2(n,D2_RA_GAA) + & - (4d0/3d0)*GAMKT*rho13*gdenom2*fac +c +c second derivative w.r.t. gamma is zero ! +c (by construction) +c therefore, nothing added to Cmat2(n,D2_GAA_GAA) +c +#endif +c + 10 continue +c + else +c +c ======> SPIN-UNRESTRICTED <====== +c + do 20 n = 1, nq + if (rho(n,1).lt.tol_rho) goto 20 + if (rho(n,2).lt.tol_rho) goto 25 +c +c Spin alpha: +c + rho13 = rho(n,2)**(1.d0/3.d0) + rho43 = rho13*rho(n,2) + gamma = delrho(n,1,1)*delrho(n,1,1) + + & delrho(n,2,1)*delrho(n,2,1) + + & delrho(n,3,1)*delrho(n,3,1) + if (dsqrt(gamma).lt.tol_rho) then + goto 25 + endif +c + gdenom = 1d0 / (rho43 + DELTA) + gdenom2 = gdenom*gdenom + g = GAMKT * gamma * gdenom +c + Ex = Ex + g*qwght(n)*fac + if (ldew) func(n) = func(n) + g*fac + Amat(n,1) = Amat(n,1) - (4d0/3d0)*GAMKT*gamma*rho13* + & gdenom2*fac + Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + GAMKT*gdenom*fac +c +#ifdef SECOND_DERIV + rho23 = rho13*rho13 + rhom23 = rho13 / rho(n,2) + gdenom3 = gdenom2*gdenom +c + Amat2(n,D2_RA_RA) = Amat2(n,D2_RA_RA) + (4d0/3d0)*GAMKT* + & gamma*(rho23*7d0/3d0 - DELTA*rhom23/3d0)*gdenom3*fac + Cmat2(n,D2_RA_GAA) = Cmat2(n,D2_RA_GAA) + & - (4d0/3d0)*GAMKT*rho13*gdenom2*fac +c +c second derivative w.r.t. gamma is zero ! +c (by construction) +c therefore, nothing added to Cmat2(n,D2_GAA_GAA) +#endif +c + 25 continue +c +c Spin beta: +c + if (rho(n,3).lt.tol_rho) goto 20 +c + rho13 = rho(n,3)**(1.d0/3.d0) + rho43 = rho13*rho(n,3) + gamma = delrho(n,1,2)*delrho(n,1,2) + + & delrho(n,2,2)*delrho(n,2,2) + + & delrho(n,3,2)*delrho(n,3,2) + if (dsqrt(gamma).lt.tol_rho) then + goto 20 + endif +c + gdenom = 1d0 / (rho43 + DELTA) + gdenom2 = gdenom*gdenom + g = GAMKT * gamma * gdenom +c + Ex = Ex + g*qwght(n)*fac + if (ldew) func(n) = func(n) + g*fac + Amat(n,2) = Amat(n,2) - (4d0/3d0)*GAMKT*gamma*rho13* + & fac*gdenom2 + Cmat(n,D1_GBB) = Cmat(n,D1_GBB) + GAMKT*gdenom*fac +c +#ifdef SECOND_DERIV + rho23 = rho13*rho13 + rhom23 = rho13 / rho(n,3) + gdenom3 = gdenom2*gdenom +c + Amat2(n,D2_RB_RB) = Amat2(n,D2_RB_RB) + (4d0/3d0)*GAMKT* + & gamma*(rho23*7d0/3d0 - DELTA*rhom23/3d0)*gdenom3*fac + Cmat2(n,D2_RB_GBB) = Cmat2(n,D2_RB_GBB) + & - (4d0/3d0)*GAMKT*rho13*gdenom2*fac +c +c second derivative w.r.t. gamma is zero ! +c (by construction) +c therefore, nothing added to Cmat2(n,D2_GAA_GAA) +c +#endif +c + 20 continue +c + endif +c + return + end +#ifndef SECOND_DERIV +#define SECOND_DERIV +c +c Compile source again for the 2nd derivative case +c +#include "xc_kt1.F" +#endif diff --git a/src/nwpw/pspw/lib/coulomb/coulomb.F b/src/nwpw/pspw/lib/coulomb/coulomb.F index 5816f002f7..f5d4225af0 100644 --- a/src/nwpw/pspw/lib/coulomb/coulomb.F +++ b/src/nwpw/pspw/lib/coulomb/coulomb.F @@ -68,9 +68,8 @@ c > + i+1 > + dbl_mb(G(2)+i-1)*dbl_mb(G(2)+i-1) > + dbl_mb(G(3)+i-1)*dbl_mb(G(3)+i-1) ) - if ((abs(gg) .lt.toll)) then - dbl_mb(tmp1(1)+i-1) = 0.0d0 - elseif (((pzero.eq.taskid) .and. (i.eq.zero))) then + if (((pzero.eq.taskid) .and. (i.eq.zero)).or. + E (abs(gg) .lt.toll)) then dbl_mb(tmp1(1)+i-1) = 0.0d0 else dbl_mb(tmp1(1)+i-1) = fourpi/gg diff --git a/src/nwpw/pspw/lib/exchange-correlation/vdw-DF/vdw-DF.F b/src/nwpw/pspw/lib/exchange-correlation/vdw-DF/vdw-DF.F index 8a3c0a2815..3a5c2393c7 100644 --- a/src/nwpw/pspw/lib/exchange-correlation/vdw-DF/vdw-DF.F +++ b/src/nwpw/pspw/lib/exchange-correlation/vdw-DF/vdw-DF.F @@ -393,7 +393,7 @@ nthr = Parallel_nthreads() do i=tid+1,n2ft3d,nthr - rho(i) = dn(i,1)+dn(i,ispin)+dncut + rho(i) = dn(i,1)+dn(1,ispin)+dncut end do !$OMP BARRIER diff --git a/src/nwxc/maxima/bin/call_subroutine.py b/src/nwxc/maxima/bin/call_subroutine.py index beab8144c5..d9989b290d 100755 --- a/src/nwxc/maxima/bin/call_subroutine.py +++ b/src/nwxc/maxima/bin/call_subroutine.py @@ -189,7 +189,7 @@ def find_code_skeleton_type(lines,subr_lines): autoxc-Ds generated subroutine. """ (lineno_start,lineno_end) = subr_lines - pattern = re.compile(r"if \(taua\.gt\.tol_rho\) then") + pattern = re.compile("if \(taua\.gt\.tol_rho\) then") subr_type = type_autoxc line = lineno_start while line <= lineno_end: @@ -210,14 +210,14 @@ def find_autoxc_code_skeleton(lines,subr_lines): ifstart = -1 ifend = -1 # - pattern = re.compile(r"if \(rhoa\.gt\.tol_rho\) then") + pattern = re.compile("if \(rhoa\.gt\.tol_rho\) then") while line <= lineno_end: if pattern.search(lines[line]): ifstart = line+1 break line += 1 # - pattern = re.compile(r"endif ! rhoa\.gt\.tol_rho") + pattern = re.compile("endif ! rhoa\.gt\.tol_rho") while line <= lineno_end: if pattern.search(lines[line]): ifend = line-1 @@ -232,14 +232,14 @@ def find_autoxc_code_skeleton(lines,subr_lines): ifendb = -1 ifstartc = -1 ifendc = -1 - pattern = re.compile(r"if \(rhoa\.gt\.tol_rho\.and\.rhob\.gt\.tol_rho\) then") + pattern = re.compile("if \(rhoa\.gt\.tol_rho\.and\.rhob\.gt\.tol_rho\) then") while line <= lineno_end: if pattern.search(lines[line]): ifstarta = line+1 break line += 1 # - pattern = re.compile(r"elseif \(rhoa\.gt\.tol_rho\.and\.rhob\.le\.tol_rho\) then") + pattern = re.compile("elseif \(rhoa\.gt\.tol_rho\.and\.rhob\.le\.tol_rho\) then") while line <= lineno_end: if pattern.search(lines[line]): ifenda = line-1 @@ -247,7 +247,7 @@ def find_autoxc_code_skeleton(lines,subr_lines): break line += 1 # - pattern = re.compile(r"elseif \(rhoa\.le\.tol_rho\.and\.rhob\.gt\.tol_rho\) then") + pattern = re.compile("elseif \(rhoa\.le\.tol_rho\.and\.rhob\.gt\.tol_rho\) then") while line <= lineno_end: if pattern.search(lines[line]): ifendb = line-1 @@ -255,7 +255,7 @@ def find_autoxc_code_skeleton(lines,subr_lines): break line += 1 # - pattern = re.compile(r"endif ! rhoa\.gt\.tol_rho\.and\.rhob\.gt\.tol_rho") + pattern = re.compile("endif ! rhoa\.gt\.tol_rho\.and\.rhob\.gt\.tol_rho") while line <= lineno_end: if pattern.search(lines[line]): ifendc = line-1 @@ -281,14 +281,14 @@ def find_autoxcDs_code_skeleton(lines,subr_lines): ifstartb = -1 ifendb = -1 # - pattern = re.compile(r"if \(taua\.gt\.tol_rho\) then") + pattern = re.compile("if \(taua\.gt\.tol_rho\) then") while line <= lineno_end: if pattern.search(lines[line]): ifstarta = line+1 break line += 1 # - pattern = re.compile(r"else") + pattern = re.compile("else") while line <= lineno_end: if pattern.search(lines[line]): ifenda = line-1 @@ -296,7 +296,7 @@ def find_autoxcDs_code_skeleton(lines,subr_lines): break line += 1 # - pattern = re.compile(r"endif") + pattern = re.compile("endif") while line <= lineno_end: if pattern.search(lines[line]): ifendb = line-1 @@ -315,14 +315,14 @@ def find_autoxcDs_code_skeleton(lines,subr_lines): ifendc = -1 ifstartd = -1 ifendd = -1 - pattern = re.compile(r"if \(taua\.gt\.tol_rho\.and\.taub\.gt\.tol_rho\) then") + pattern = re.compile("if \(taua\.gt\.tol_rho\.and\.taub\.gt\.tol_rho\) then") while line <= lineno_end: if pattern.search(lines[line]): ifstarta = line+1 break line += 1 # - pattern = re.compile(r"elseif \(taua\.gt\.tol_rho\.and\.taub\.le\.tol_rho\) then") + pattern = re.compile("elseif \(taua\.gt\.tol_rho\.and\.taub\.le\.tol_rho\) then") while line <= lineno_end: if pattern.search(lines[line]): ifenda = line-1 @@ -330,7 +330,7 @@ def find_autoxcDs_code_skeleton(lines,subr_lines): break line += 1 # - pattern = re.compile(r"elseif \(taua\.le\.tol_rho\.and\.taub\.gt\.tol_rho\) then") + pattern = re.compile("elseif \(taua\.le\.tol_rho\.and\.taub\.gt\.tol_rho\) then") while line <= lineno_end: if pattern.search(lines[line]): ifendb = line-1 @@ -340,7 +340,7 @@ def find_autoxcDs_code_skeleton(lines,subr_lines): # # needed because "else" is a substring of "elseif ..." line = ifstartc - pattern = re.compile(r"else") + pattern = re.compile("else") while line <= lineno_end: if pattern.search(lines[line]): ifendc = line-1 @@ -348,7 +348,7 @@ def find_autoxcDs_code_skeleton(lines,subr_lines): break line += 1 # - pattern = re.compile(r"endif") + pattern = re.compile("endif") while line <= lineno_end: if pattern.search(lines[line]): ifendd = line-1 @@ -368,7 +368,7 @@ def find_type_declaration_insertion_point(lines,subr_lines): subroutine calls can be inserted. """ (lineno_start,lineno_end) = subr_lines - pattern = re.compile(r"#include \"nwxc_param.fh\"") + pattern = re.compile("#include \"nwxc_param.fh\"") line_insert = -1 line = lineno_start while line <= lineno_end: @@ -412,7 +412,7 @@ def collect_subroutine_calls(lines,ifbranch_lines): """ (lineno_start,lineno_end) = ifbranch_lines dict = {} - pattern = re.compile(r"nwxc") + pattern = re.compile("nwxc") line = lineno_start while line <= lineno_end: if pattern.search(lines[line]): @@ -640,8 +640,8 @@ def find_max_order_diff(lines,subr_lines): (lineno_start,lineno_end) = subr_lines aline = lines[lineno_start] orderdiff = 0 - pattern_d2 = re.compile(r"_d2\(") - pattern_d3 = re.compile(r"_d3\(") + pattern_d2 = re.compile("_d2\(") + pattern_d3 = re.compile("_d3\(") if pattern_d2.search(aline): orderdiff = 2 elif pattern_d3.search(aline): @@ -740,9 +740,9 @@ def find_varname(dict,diffstr): #DEBUG lengthl = len(list) if num == lengthl: - sys.stdout.write(r"entity %s not found\n"%callref) + sys.stdout.write("entity %s not found\n"%callref) for jj in range(0,length): - sys.stdout.write(r"list %d: %s\n"%(jj,list[jj])) + sys.stdout.write("list %d: %s\n"%(jj,list[jj])) sys.exit(10) # num is now the variable set number lengthd = len(data) @@ -764,8 +764,8 @@ def find_varname(dict,diffstr): #print "find_varname: orderdiff:",orderdiff #DEBUG # orderdiff is now the order of differentiation - patternc = re.compile(r"gamma") - patternt = re.compile(r"tau") + patternc = re.compile("gamma") + patternt = re.compile("tau") var_func = func_lda if lengthd >= 3: if patternc.match(data[1]): @@ -909,7 +909,7 @@ def find_indent(line): Given a line of source code work the indentation out and return a string containing as many spaces as the indentation. """ - pattern = re.compile(r"\s*") + pattern = re.compile("\s*") obj = pattern.match(line) indent = obj.group() return indent @@ -919,13 +919,13 @@ def find_var_in_line(line,var_name): Find all locations where the variable given by "var_name" is used. The locations are stored in a list which is returned. """ - patterne = re.compile(r" = ") + patterne = re.compile(" = ") # If var_name = t2 we need to make sure we do not replace # cmat2 as well. Patternw is needed to achieve that. So we look for # t2 as well at2, if the end-points are equal the string found does # not match the variable t2. patternv = re.compile(var_name+"[^0-9]") - patternw = re.compile(r"a"+var_name+"[^0-9]") + patternw = re.compile("a"+var_name+"[^0-9]") aline = line+" " found = patterne.search(aline) list = [] @@ -952,7 +952,7 @@ def expand_var_in_line(line,list): Here we expand the tuples in the list to cover these strings in full. The list with updated tuples is returned. """ - pattern = re.compile(r"\)") + pattern = re.compile("\)") item = 0 length = len(list) while item < length: @@ -1006,7 +1006,7 @@ def rewrap_line(longline): conform the Fortran77 standard. The chunks are written to standard output. In addition we do not want to break the line in the middle of numbers. """ - pattern = re.compile(r"\S") + pattern = re.compile("\S") i = (pattern.search(longline)).start() indent = longline[:i] indent = indent[:5]+"+"+indent[7:]+" " diff --git a/src/nwxc/maxima/bin/rewrap.py b/src/nwxc/maxima/bin/rewrap.py index bedde95030..d21f3109db 100755 --- a/src/nwxc/maxima/bin/rewrap.py +++ b/src/nwxc/maxima/bin/rewrap.py @@ -39,18 +39,18 @@ def rewrap_line(longline): while len(longline)-1 > 72: i = -1 # wrap before * / ( ) + or - - i = max(i,rfind(longline,r"+",0,71)) - i = max(i,rfind(longline,r"-",0,71)) - i = max(i,rfind(longline,r"/",0,71)) - i = max(i,rfind(longline,r"\,",0,70)) - i = max(i,rfind(longline,r", ",0,70)) - i = max(i,rfind(longline,r"\it",0,69)) - i = max(i,rfind(longline,r"\rho",0,68)) - i = max(i,rfind(longline,r"\sigma",0,66)) - i = max(i,rfind(longline,r"\tau",0,68)) - i = max(i,rfind(longline,r"\left",0,67)) - i = max(i,rfind(longline,r"\over",0,67)) - i = max(i,rfind(longline,r"\right",0,66)) + i = max(i,rfind(longline,"+",0,71)) + i = max(i,rfind(longline,"-",0,71)) + i = max(i,rfind(longline,"/",0,71)) + i = max(i,rfind(longline,"\,",0,70)) + i = max(i,rfind(longline,", ",0,70)) + i = max(i,rfind(longline,"\it",0,69)) + i = max(i,rfind(longline,"\rho",0,68)) + i = max(i,rfind(longline,"\sigma",0,66)) + i = max(i,rfind(longline,"\tau",0,68)) + i = max(i,rfind(longline,"\left",0,67)) + i = max(i,rfind(longline,"\over",0,67)) + i = max(i,rfind(longline,"\right",0,66)) if i == -1: sys.stderr.write("No sensible break point found in:\n") sys.stderr.write(longline) diff --git a/src/peigs_comm/mxsubs.F b/src/peigs_comm/mxsubs.F index b261739de2..7e8aa1aa19 100644 --- a/src/peigs_comm/mxsubs.F +++ b/src/peigs_comm/mxsubs.F @@ -640,13 +640,7 @@ c The obvious "mynode" function, for those tired of using the c 'env' vector all the time. c #include "mxsubs.h" -#ifdef PEIGS mxmynd = me -#else - integer util_mpicommrank - external util_mpicommrank - mxmynd = util_mpicommrank() -#endif return end @@ -656,13 +650,7 @@ c The obvious "numprocs" function, for those tired of using the c 'env' vector all the time. c #include "mxsubs.h" -#ifdef PEIGS mxnprc = nproc -#else - external util_mpicommsize - integer util_mpicommsize - mxnprc = util_mpicommsize() -#endif return end c diff --git a/src/property/GNUmakefile b/src/property/GNUmakefile index be24fcbcac..52145a27dc 100644 --- a/src/property/GNUmakefile +++ b/src/property/GNUmakefile @@ -65,7 +65,6 @@ localization_driver.o \ ibo_localization.o \ pm_localization.o \ - fb_localization.o \ hnd_vec_write.o \ giao_b1_movecs_tools.o \ aor_r1_beta_anl_tools.o\ diff --git a/src/property/fb_localization.F b/src/property/fb_localization.F deleted file mode 100644 index 6171bc87c5..0000000000 --- a/src/property/fb_localization.F +++ /dev/null @@ -1,187 +0,0 @@ - subroutine fb_localization(rtdb,geom,basis, - N nbf,nmo,nocc,nvir, - L ltyp, - G g_movecs) - implicit none -#include "errquit.fh" -#include "mafdecls.fh" -#include "global.fh" -#include "msgids.fh" -#include "geom.fh" -#include "rtdb.fh" -#include "bas.fh" -#include "util.fh" -#include "stdio.fh" - integer rtdb,geom,basis, - N nbf,nmo,nocc,nvir - character*3 ltyp - integer g_movecs -c - integer g_uc(4),g_smat,g_sc - integer nloc - integer l_sc, k_sc, l_c, k_c - integer l_iloc, k_iloc - integer l_dip(3), k_dip(3) - integer i,i_in - character*(15) pname - double precision sumd2,dx,dy,dz,rtmp - integer ga_create_atom_blocked - external ga_create_atom_blocked - logical debug - debug=.false. -c -c ================= -c Boys localization -c ================= - pname = 'fb_localization' - - do i = 1,4 - if (.not. ga_create(MT_DBL, nbf, nbf, 'uc', - $ nbf, 0, g_uc(i))) call errquit(pname//': uc' - & ,i,GA_ERR) - call ga_zero(g_uc(i)) - end do - - -c dipole moment AO matrices -> uc(1) - uc(3) - call int_dip_ga(basis, basis, g_uc(1), g_uc(2), g_uc(3)) - - -c calculate dipole-AO times C (mo-coeffs), store in uc(i) - if (.not. ga_create(MT_DBL, nbf, nmo, 'sc', - $ nbf, 0, g_sc)) call errquit(pname//': sc',0, GA_ERR) - do i = 1, 3 - call ga_dgemm('n', 'n', nbf, nmo, nbf, - $ 1.0d0, g_uc(i), g_movecs, 0.0d0, g_sc) - call ga_copy_patch('n',g_sc,1,nbf,1,nmo,g_uc(i),1,nbf,1,nmo) - end do - -c AO Overlap Matrix S: - - g_smat = ga_create_atom_blocked(geom, basis, 'loc:smat') - call ga_zero(g_smat) - call int_1e_ga(basis, basis, g_smat, 'overlap', .false.) - -c store S C in array uc(4) - call ga_dgemm('n', 'n', nbf, nmo, nbf, - $ 1.0d0, g_smat, g_movecs, 0.0d0, g_uc(4)) - -c - if (.not. ma_push_get(mt_dbl, 8*nbf, 'sc', l_sc, k_sc)) - $ call errquit(pname//': ma for sc', 0, MA_ERR) - if (.not. ma_push_get(mt_dbl, 2*nbf, 'c', l_c, k_c)) - $ call errquit(pname//': ma for c', 0, MA_ERR) - - if (.not. ma_push_get(mt_int, nmo, 'iloc', l_iloc, - & k_iloc)) call errquit(pname//': loc:iloc', 1, MA_ERR) - - if (debug) write(luout,*) 'MA c, sc complete' - -c localize core and occupied orbitals: - - if (ltyp.eq.'occ') then - do i = 1, nocc - int_mb(k_iloc - 1 + i) = i -c iloc(i) = i - enddo - nloc = nocc - else if (ltyp.eq.'vir') then - - do i = nocc+1, nmo - int_mb(k_iloc - 1 - nocc + i) = i -c iloc(i-nocc) = i - end do - nloc = nmo - nocc - endif - -c calculate orbital centroids and determine B2 = the sum of -c square distances of the centroids from the coordinate origin. -c The Boys localization maximizes B2. -c we can use g_sc as a temp array as it is not further used - - if (.not. ga_destroy(g_sc)) call errquit( - & pname//': error destroying g_sc',0, GA_ERR) - if (.not. ga_create(MT_DBL, nmo, nmo, 'sc', - $ nbf, 0, g_sc)) call errquit(pname//': sc',0, GA_ERR) - - do i = 1,3 - if (.not. ma_push_get(mt_dbl, nmo, 'sc', l_dip(i), k_dip(i))) - $ call errquit(pname//': ma for dip', i, MA_ERR) - end do - - do i = 1,3 - call ga_zero(g_sc) - call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs, - & g_uc(i), 0.0d0, g_sc) - call ga_get_diagonal(g_sc, dbl_mb(k_dip(i))) - end do - - - do i = 3,1,-1 - if (.not. ma_pop_stack(l_dip(i))) call errquit( - & pname//': error MA pop dip',i, MA_ERR) - end do - -c jochen: comment: -c the Boys localization routine was already available -c in nwchem - call localizeFB(basis, dbl_mb(k_c), dbl_mb(k_sc), - $ nloc, int_mb(k_iloc), nbf, nmo, g_movecs, g_uc) - -c calculate orbital centroids again and print information - - do i = 1,3 - if (.not. ma_push_get(mt_dbl, nmo, 'sc', l_dip(i), k_dip(i))) - $ call errquit(pname//': ma for dip', i, MA_ERR) - end do - - do i = 1,3 - call ga_zero(g_sc) - call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs, - & g_uc(i), 0.0d0, g_sc) - call ga_get_diagonal(g_sc, dbl_mb(k_dip(i))) - end do - - if (ga_nodeid().eq.0) then - write (luout,'(/t6,a,t15,a,t27,a,t39,a,t49,a)') - & '#','','','','**2' - write (luout,'(1x,53(''-''))') - end if - sumd2 = 0.0d0 - do i_in = 1,nloc - i=int_mb(k_iloc + i_in -1) - dx = dbl_mb(k_dip(1) + i-1) - dy = dbl_mb(k_dip(2) + i-1) - dz = dbl_mb(k_dip(3) + i-1) - rtmp = dx**2 + dy**2 + dz**2 - sumd2 = sumd2 + rtmp - if (ga_nodeid().eq.0) then - write (luout,'(1x,i5,4f12.4)') i,dx,dy,dz,rtmp - end if - end do -c if (ga_nodeid().eq.0) then -c write (luout,'(1x,a,2f12.4)') 'B2 after localization, av:', -c & sumd2, sumd2/float(nloc) -c end if - - if (.not. ma_chop_stack(l_dip(1))) call errquit( - & pname//': error MA pop dip',i, MA_ERR) - -c clean up temp arrays: - - if (.not. ga_destroy(g_sc)) call errquit( - & pname//': error destroying g_sc',0, GA_ERR) - - if (.not. ma_chop_stack(l_sc)) call errquit( - & pname//': error MA pop sc',0, MA_ERR) - - do i = 1, 4 - if (.not. ga_destroy(g_uc(i))) - & call errquit(pname//': error destroying uc',i, GA_ERR) - end do - -c smat not needed anymore - if (.not. ga_destroy(g_smat)) call errquit( - & pname//': error destroying g_smat',0, GA_ERR) - return - end diff --git a/src/property/hnd_gshift_zora.F b/src/property/hnd_gshift_zora.F index e149f28f37..9435168613 100644 --- a/src/property/hnd_gshift_zora.F +++ b/src/property/hnd_gshift_zora.F @@ -1071,6 +1071,11 @@ c Print out tensor information, and write to Ecce file if necessary call ecce_print_module_entry('nmr') do iatom = 1, sh_atom ioff = (iatom-1)*9 + if (.not. geom_cent_get(geom, int_mb(k_tmp+iatom-1), tag, + & dbl_mb(k_xyz), dbl_mb(k_zan))) call + & errquit('hnd_gshift: geom_cent_tag failed',0,GEOM_ERR) + if (.not. geom_tag_to_element(tag, symbol, element, atn)) call + & errquit('hnd_gshift: geom_tag_to_element failed',0,GEOM_ERR) c c Print tensor pieces and sum for total shielding tensor diff --git a/src/property/localization_driver.F b/src/property/localization_driver.F index f7d83a0920..b8b11ef6d5 100644 --- a/src/property/localization_driver.F +++ b/src/property/localization_driver.F @@ -395,36 +395,187 @@ c ================= c Boys localization c ================= - do ispin = 1,nspin + if (nspin.gt.1) call + & errquit(pname//': Boys loc. not supported for open shell', + & nspin, INPUT_ERR) - if (nspin.eq.1) then - nocc = nclosed(ispin) - else if (nspin.eq.2) then - nocc = nopen(ispin) + ispin = 1 + + if (loc_opt.gt.0) call + & errquit(pname//': Boys loc. not supported for virtuals', + & loc_opt, INPUT_ERR) + + do i = 1,4 + if (.not. ga_create(MT_DBL, nbf, nbf, 'uc', + $ nbf, 0, g_uc(i))) call errquit(pname//': uc' + & ,i,GA_ERR) + call ga_zero(g_uc(i)) + end do + + if (debug) write(luout,*) 'g_uc created' + +c dipole moment AO matrices -> uc(1) - uc(3) + call int_dip_ga(basis, basis, g_uc(1), g_uc(2), g_uc(3)) + + if (debug) write(luout,*) 'dipole done' + +c calculate dipole-AO times C (mo-coeffs), store in uc(i) + if (.not. ga_create(MT_DBL, nbf, nmo, 'sc', + $ nbf, 0, g_sc)) call errquit(pname//': sc',0, GA_ERR) + do i = 1, 3 + call ga_dgemm('n', 'n', nbf, nmo, nbf, + $ 1.0d0, g_uc(i), g_movecs(ispin), 0.0d0, g_sc) + call ga_copy_patch('n',g_sc,1,nbf,1,nmo,g_uc(i),1,nbf,1,nmo) + end do + + if (debug) write(luout,*) 'g_uc complete' + +c AO Overlap Matrix S: + + g_smat = ga_create_atom_blocked(geom, basis, 'loc:smat') + call ga_zero(g_smat) + call int_1e_ga(basis, basis, g_smat, 'overlap', .false.) + + if (debug) write(luout,*) 'smat done' + +c store S C in array uc(4) + call ga_dgemm('n', 'n', nbf, nmo, nbf, + $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_uc(4)) + + if (debug) write(luout,*) 'g_uc(4) done' +c + if (.not. ma_push_get(mt_dbl, 8*nbf, 'sc', l_sc, k_sc)) + $ call errquit(pname//': ma for sc', 0, MA_ERR) + if (.not. ma_push_get(mt_dbl, 8*nbf, 'c', l_c, k_c)) + $ call errquit(pname//': ma for c', 0, MA_ERR) + + if (.not. ma_push_get(mt_int, nmo, 'iloc', l_iloc, + & k_iloc)) call errquit(pname//': loc:iloc', 1, MA_ERR) + + if (debug) write(luout,*) 'MA c, sc complete' + +c localize core and occupied orbitals: + + do i = 1, nclosed(1) + int_mb(k_iloc - 1 + i) = i +c iloc(i) = i + end do + nloc = nclosed(1) + +c calculate orbital centroids and determine B2 = the sum of +c square distances of the centroids from the coordinate origin. +c The Boys localization maximizes B2. +c we can use g_sc as a temp array as it is not further used + + if (.not. ga_destroy(g_sc)) call errquit( + & pname//': error destroying g_sc',0, GA_ERR) + if (.not. ga_create(MT_DBL, nmo, nmo, 'sc', + $ nbf, 0, g_sc)) call errquit(pname//': sc',0, GA_ERR) + + do i = 1,3 + if (.not. ma_push_get(mt_dbl, nmo, 'sc', l_dip(i), k_dip(i))) + $ call errquit(pname//': ma for dip', i, MA_ERR) + end do + + do i = 1,3 + call ga_zero(g_sc) + call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs(ispin), + & g_uc(i), 0.0d0, g_sc) + call ga_get_diagonal(g_sc, dbl_mb(k_dip(i))) + end do + + if (ga_nodeid().eq.0) then + write (luout,'(/t6,a,t15,a,t27,a,t39,a,t49,a)') + & '#','','','','**2' + write (luout,'(1x,53(''-''))') + end if + sumd2 = 0.0d0 + do i = 1,nmo + dx = dbl_mb(k_dip(1) + i-1) + dy = dbl_mb(k_dip(2) + i-1) + dz = dbl_mb(k_dip(3) + i-1) + rtmp = dx**2 + dy**2 + dz**2 + sumd2 = sumd2 + rtmp + if (ga_nodeid().eq.0) then + write (luout,'(1x,i5,4f12.4)') i,dx,dy,dz,rtmp end if - nvir = nvirt(ispin) + end do +c if (ga_nodeid().eq.0) then +c write (luout,'(1x,a,2f12.4)') 'B2 before localization, av:', +c & sumd2, sumd2/float(nloc) +c end if - if (nspin.gt.1 .and. master) then - write(luout,"(/1x,6('=')/1x,'Spin ',i1/1x,6('='))") ispin + do i = 3,1,-1 + if (.not. ma_pop_stack(l_dip(i))) call errquit( + & pname//': error MA pop dip',i, MA_ERR) + end do + +c jochen: comment: +c the Boys localization routine was already available +c in nwchem + call localizeFB(basis, dbl_mb(k_c), dbl_mb(k_sc), + $ nloc, int_mb(k_iloc), nbf, nmo, g_movecs(ispin), g_uc) + +c calculate orbital centroids again and print information + + do i = 1,3 + if (.not. ma_push_get(mt_dbl, nmo, 'sc', l_dip(i), k_dip(i))) + $ call errquit(pname//': ma for dip', i, MA_ERR) + end do + + do i = 1,3 + call ga_zero(g_sc) + call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs(ispin), + & g_uc(i), 0.0d0, g_sc) + call ga_get_diagonal(g_sc, dbl_mb(k_dip(i))) + end do + + if (ga_nodeid().eq.0) then + write (luout,'(/t6,a,t15,a,t27,a,t39,a,t49,a)') + & '#','','','','**2' + write (luout,'(1x,53(''-''))') + end if + sumd2 = 0.0d0 + do i = 1,nmo + dx = dbl_mb(k_dip(1) + i-1) + dy = dbl_mb(k_dip(2) + i-1) + dz = dbl_mb(k_dip(3) + i-1) + rtmp = dx**2 + dy**2 + dz**2 + sumd2 = sumd2 + rtmp + if (ga_nodeid().eq.0) then + write (luout,'(1x,i5,4f12.4)') i,dx,dy,dz,rtmp end if + end do +c if (ga_nodeid().eq.0) then +c write (luout,'(1x,a,2f12.4)') 'B2 after localization, av:', +c & sumd2, sumd2/float(nloc) +c end if - if (loc_opt.eq.0 .or. loc_opt.eq.2) then + do i = 3,1,-1 + if (.not. ma_pop_stack(l_dip(i))) call errquit( + & pname//': error MA pop dip',i, MA_ERR) + end do - ltyp = 'occ' - call fb_localization(rtdb,geom,basis, - N nbf,nmo,nocc,nvir, - L ltyp, - G g_movecs(ispin)) - end if +c clean up temp arrays: + + if (.not. ga_destroy(g_sc)) call errquit( + & pname//': error destroying g_sc',0, GA_ERR) + + if (.not. ma_pop_stack(l_c)) call errquit( + & pname//': error MA pop c',0, MA_ERR) + + if (.not. ma_pop_stack(l_sc)) call errquit( + & pname//': error MA pop sc',0, MA_ERR) + + do i = 1, 4 + if (.not. ga_destroy(g_uc(i))) + & call errquit(pname//': error destroying uc',i, GA_ERR) + end do + +c smat not needed anymore + if (.not. ga_destroy(g_smat)) call errquit( + & pname//': error destroying g_smat',0, GA_ERR) - if (loc_opt.eq.1 .or. loc_opt.eq.2) then - ltyp = 'vir' - call fb_localization(rtdb,geom,basis, - N nbf,nmo,nocc,nvir, - L ltyp, - G g_movecs(ispin)) - end if - enddo c =============================================================== diff --git a/src/qmd/qmd_ran1.F b/src/qmd/qmd_ran1.F index 1b3c2d7be0..35c500a2b6 100644 --- a/src/qmd/qmd_ran1.F +++ b/src/qmd/qmd_ran1.F @@ -1,35 +1,35 @@ -c - double precision function qmd_ran1(idum) -c - implicit none -c - integer idum,IA,IM,IQ,IR,NTAB,NDIV - double precision AM,EPS,RNMX -c - parameter (IA=16807,IM=2147483647,AM=1./IM,IQ=127773,IR=2836, - & NTAB=32,NDIV=1+(IM-1)/NTAB,EPS=1.2e-7,RNMX=1.-EPS) -c - integer j,k,iv(NTAB),iy - save iv,iy - data iv /NTAB*0/, iy /0/ -c - if (idum.le.0.or.iy.eq.0) then - idum=max(-idum,1) - do 11 j=NTAB+8,1,-1 - k=idum/IQ - idum=IA*(idum-k*IQ)-IR*k - if (idum.lt.0) idum=idum+IM - if (j.le.NTAB) iv(j)=idum -11 continue - iy=iv(1) - endif - k=idum/IQ - idum=IA*(idum-k*IQ)-IR*k - if (idum.lt.0) idum=idum+IM - j=1+iy/NDIV - iy=iv(j) - iv(j)=idum - qmd_ran1=min(AM*iy,RNMX) -c - return - end +c + double precision function qmd_ran1(idum) +c + implicit none +c + integer idum,IA,IM,IQ,IR,NTAB,NDIV + double precision AM,EPS,RNMX +c + parameter (IA=16807,IM=2147483647,AM=1./IM,IQ=127773,IR=2836, + & NTAB=32,NDIV=1+(IM-1)/NTAB,EPS=1.2e-7,RNMX=1.-EPS) +c + integer j,k,iv(NTAB),iy + save iv,iy + data iv /NTAB*0/, iy /0/ +c + if (idum.le.0.or.iy.eq.0) then + idum=max(-idum,1) + do 11 j=NTAB+8,1,-1 + k=idum/IQ + idum=IA*(idum-k*IQ)-IR*k + if (idum.lt.0) idum=idum+IM + if (j.le.NTAB) iv(j)=idum +11 continue + iy=iv(1) + endif + k=idum/IQ + idum=IA*(idum-k*IQ)-IR*k + if (idum.lt.0) idum=idum+IM + j=1+iy/NDIV + iy=iv(j) + iv(j)=idum + qmd_ran1=min(AM*iy,RNMX) +c + return + end diff --git a/src/selci/couple.c b/src/selci/couple.c index 761e5539c6..c3b6faddfb 100644 --- a/src/selci/couple.c +++ b/src/selci/couple.c @@ -33,7 +33,7 @@ static void Error(char *string, int integer) } -static void selci_dscal(int n, double s, double *u, int iu) +static void Dscal(int n, double s, double *u, int iu) /* Scale double precision vector u by s */ @@ -735,7 +735,7 @@ void FATR selci_couple_(Integer *pmulti, Integer *pns, Integer *pprint, char *pf /* Make the matrices (-1)^p sqrt(2) U(P), P=(1...m)(1...j) Note that in u we already have (-1)^m U(1...m) */ - selci_dscal(nf*nf, sqrt(2.0), u, 1); + Dscal(nf*nf, sqrt(2.0), u, 1); if (print) { (void) printf("\n(-1)^p sqrt(2) U(P), P=(1...%d)(1...%d)\n",i,1); diff --git a/src/solvation/cosmo_initialize.F b/src/solvation/cosmo_initialize.F index e6ae156de9..1dc0e794b9 100644 --- a/src/solvation/cosmo_initialize.F +++ b/src/solvation/cosmo_initialize.F @@ -761,12 +761,12 @@ c c c <-- MN solvation models c - 9973 format(' charge correction applied to potential, ' - $ 'doi: 10.1021/acs.jctc.5c01368') + 9973 format(' charge correction applied to potential') 9972 format(' surface charge correction = ',a) 9971 format(' Cosmo: York-Karplus, doi: 10.1021/jp992097l') 9970 format(' Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799') - 8870 format(' SES surface, doi: 10.1021/acs.jctc.5c01368') +c TODO: describe the GEPOL modifications and publish a new article + 8870 format(' SES surface, doi: 10.1002/jcc.540151009, ??') 9969 format(' Using -Lebedev- grid') 9968 format(' -iangleb',I4) diff --git a/src/solvation/cosmo_input.F b/src/solvation/cosmo_input.F index 5ae16a020b..2796d07b3b 100644 --- a/src/solvation/cosmo_input.F +++ b/src/solvation/cosmo_input.F @@ -378,6 +378,8 @@ c cosmo_cavity = COSMO_CAVITY_VDW else if (inp_compare(.false.,'ses',token)) then cosmo_cavity = COSMO_CAVITY_SES +c use KS model by default when using SES cavity + do_cosmo_model=DO_COSMO_KS c correct potential when using SES cosmo_ptcor=.true. else diff --git a/src/solvation/hnd_coschg.F b/src/solvation/hnd_coschg.F index 38107e4050..a24de7caff 100644 --- a/src/solvation/hnd_coschg.F +++ b/src/solvation/hnd_coschg.F @@ -457,12 +457,6 @@ C> "Treatment of the outlying charge in continuum solvation models", C> J. Chem. Phys. (1996) 105, pp 9972–9981, DOI: C> C> 10.1063/1.472829. -C> -C> [12] R. de P. Soares, D. Mejía-Rodriguez, E. Aprà, -C> "Recent Improvements to the NWChem COSMO Module", -C> J. Chem. Theory Comput. (2025), DOI: -C> -C> 10.1021/acs.jctc.5c01368. C> subroutine hnd_coschg(g_dens,ndens,rtdb,geom,basis,nat,nefc, & efcc,efcs,msrf,efcz,efczz,efciat,ratm, @@ -1150,7 +1144,7 @@ c scaling factors or Lagrangian multipliers then additional c correction terms are needed to ensure the expressions agree. c c A consistent correction is to recalculate the total potential -c with the corrected charges (see Ref. [11,12] and cosmo_ptcor above). +c with the corrected charges (see Ref. [11] and cosmo_ptcor above). c After that, adjust the elec potential accordingly, with a c constant nuclear potential. This makes both formulations c agree and also makes scale and Lagrangian corrections diff --git a/src/tce/oce.py b/src/tce/oce.py index c74f6ceb23..34ff710fc0 100644 --- a/src/tce/oce.py +++ b/src/tce/oce.py @@ -286,7 +286,7 @@ class Operator: """Returns a LaTex form of output""" show = string.join([self.type[0],"_{",repr(self.index),"}"], "") if (self.dagger == "creation"): - show = string.join([show, r"^{\dagger}"], "") + show = string.join([show, "^{\dagger}"], "") return show def duplicate(self): @@ -507,7 +507,7 @@ class Amplitude: show = string.join([show, index.texwithoutdagger()]) show = string.join([show,"}"]) if (self.conjugate): - show = string.join([r"\\left(",show,"\\right)^{\\dagger}"],"") + show = string.join(["\\left(",show,"\\right)^{\\dagger}"],"") return show def duplicate(self): @@ -845,10 +845,10 @@ class OperatorSequence: if (self.sequence): show = string.join([show, "\\langle 0 |"]) for sequence in self.sequence: - show = string.join([show, r"\{"]) + show = string.join([show, "\{"]) for operator in sequence: show = string.join([show, operator.tex()]) - show = string.join([show, r"\}"]) + show = string.join([show, "\}"]) show = string.join([show, "|0\\rangle"]) return show diff --git a/src/tools/GNUmakefile b/src/tools/GNUmakefile index 0d0b65bee0..74180f9684 100644 --- a/src/tools/GNUmakefile +++ b/src/tools/GNUmakefile @@ -464,16 +464,6 @@ ifneq ($(ELPA),) else MAYBE_ELPA = --with-elpa="$(strip $(ELPA))" endif - ifneq ($(ELPA_NVIDIA),) - FFLAGS_FORGA += -DHAVE_ELPA_NVIDIA - endif - ifdef USE_OPENMP - ifneq (,$(wildcard ${HOMEBREW_PREFIX}/opt/libomp/lib/libomp.a)) - LDFLAGS_FORGA += -L$(HOMEBREW_PREFIX)/opt/libomp/lib -lomp - else - LDFLAGS_FORGA += -fopenmp - endif - endif endif ifneq ($(SCALAPACK),) @@ -604,7 +594,6 @@ ifeq ($(PE_ENV),CRAY) FFLAGS_FORGA +=-O0 -g endif - ifeq ($(GOTFREEBSD),1) UNSETFLAGS_FORGA = LDFLAGS=" " CPPFLAGS=" " LIBS=" " endif @@ -618,9 +607,6 @@ endif ifdef CXXFLAGS_FORGA MAYBE_CXXFLAGS=CXXFLAGS="$(CXXFLAGS_FORGA)" endif -ifdef LDFLAGS_FORGA - MAYBE_LDFLAGS=LDFLAGS="$(LDFLAGS_FORGA)" -endif # End conversion of env vars to configure options USE_GAGITHUB=1 ifdef USE_GASVN @@ -707,7 +693,7 @@ BUILDDIR = build INSTALLDIR = install CONFIGURE_PATH = ../$(GA_DIR)/configure TOOLDIR := $(shell pwd) -CONFIGURE_ARGS = --prefix=$(TOOLDIR)/$(INSTALLDIR) $(MAYBE_HOST) --with-tcgmsg $(MAYBE_MPI) $(MAYBE_PEIGS) --enable-underscoring --disable-mpi-tests $(MAYBE_SCALAPACK) $(MAYBE_ELPA) $(MAYBE_LAPACK) $(MAYBE_BLAS) $(MAYBE_ARMCI) $(MAYBE_CC) $(MAYBE_MPICC) $(MAYBE_CXX) $(MAYBE_MPICXX) $(MAYBE_F77) $(MAYBE_MPIF77) $(MAYBE_FFLAGS) $(MAYBE_CFLAGS) $(MAYBE_CXXFLAGS) $(MAYBE_LDFLAGS) $(MAYBE_OFFLOAD) $(MAYBE_SYSVSHMEM) $(MAYBE_EISPACK) $(UNSETFLAGS_FORGA) +CONFIGURE_ARGS = --prefix=$(TOOLDIR)/$(INSTALLDIR) $(MAYBE_HOST) --with-tcgmsg $(MAYBE_MPI) $(MAYBE_PEIGS) --enable-underscoring --disable-mpi-tests $(MAYBE_SCALAPACK) $(MAYBE_ELPA) $(MAYBE_LAPACK) $(MAYBE_BLAS) $(MAYBE_ARMCI) $(MAYBE_CC) $(MAYBE_MPICC) $(MAYBE_CXX) $(MAYBE_MPICXX) $(MAYBE_F77) $(MAYBE_MPIF77) $(MAYBE_FFLAGS) $(MAYBE_CFLAGS) $(MAYBE_CXXFLAGS) $(MAYBE_OFFLOAD) $(MAYBE_SYSVSHMEM) $(MAYBE_EISPACK) $(UNSETFLAGS_FORGA) SPACE := SPACE += STAMP_FC = $(subst /,-,$(subst $(SPACE),-,$(strip $(FC))).FC.stamp) diff --git a/src/tools/get-tools-github b/src/tools/get-tools-github index 6367666d80..e7a60881da 100755 --- a/src/tools/get-tools-github +++ b/src/tools/get-tools-github @@ -106,8 +106,8 @@ then do [[ counter -eq $max_retry ]] && echo "GA download failed!" && exit 1 sleep 2 - ((counter++)) echo "Trying again. Try #$counter" + ((counter++)) done if [ $? -ne 0 ] then @@ -202,17 +202,8 @@ fi GOTMINGW64=` $CC -dM -E - /dev/null |grep MINGW64|cut -c21 ` if [[ -d $GA_DIR ]]; then if [[ ! -f "${GA_DIR}/patched" ]]; then - echo patching - rm -f elpa?.patch - wget https://github.com/edoapra/ga/commit/f65bcc756198b7928371e3e283f59ac525afff7a.patch -O elpa1.patch - wget https://github.com/GlobalArrays/ga/commit/20692fced41074ae7c87adb309fba4c4e8e6675e.patch -O elpa2.patch - cd ${GA_DIR} - patch -p1 < ../elpa1.patch - patch -p1 < ../elpa2.patch - cd .. - touch ${GA_DIR}/patched - else echo patched + touch ${GA_DIR}/patched fi fi #if [ ! -z "$GOTMINGW64" ] diff --git a/src/tools/guess-mpidefs b/src/tools/guess-mpidefs index 48e25237f8..9f96354537 100755 --- a/src/tools/guess-mpidefs +++ b/src/tools/guess-mpidefs @@ -1,10 +1,10 @@ #!/usr/bin/env bash # declare -a LIST_MPIFWRAP -LIST_MPIFWRAP=( ${MPIFC} ${MPIF90} ${MPIF77} 'mpif90' 'mpifort' 'mpiifort' 'mpifc' 'mpixlf_r' 'mpixlf' 'mpif77' 'mpifrt' 'mpifrtpx' 'mpif90-mpich-mp' 'mpifort-mpich-mp' 'mpif90-openmpi-mp' 'mpifort-openmpi-mp') +LIST_MPIFWRAP=( 'mpif90' 'mpifort' 'mpiifort' 'mpifc' 'mpixlf_r' 'mpixlf' 'mpif77' 'mpifrt' 'mpifrtpx' 'mpif90-mpich-mp' 'mpifort-mpich-mp' 'mpif90-openmpi-mp' 'mpifort-openmpi-mp') export LIST_MPIFWRAP declare -a LIST_MPICWRAP -LIST_MPICWRAP=( ${MPICC} 'mpicc' 'mpixlc_r' 'mpixlc' 'mpigcc' 'mpiicc' 'mpifcc' 'mpifccpx' 'mpicc-mpich-mp' 'mpicc-openmpi-mp') +LIST_MPICWRAP=( 'mpicc' 'mpixlc_r' 'mpixlc' 'mpigcc' 'mpiicc' 'mpifcc' 'mpifccpx' 'mpicc-mpich-mp' 'mpicc-openmpi-mp') export LIST_MPICWRAP function usage() { diff --git a/src/util/GNUmakefile b/src/util/GNUmakefile index ee254825f0..35c19471c6 100644 --- a/src/util/GNUmakefile +++ b/src/util/GNUmakefile @@ -158,15 +158,6 @@ endif ifeq ($(shell echo $(BLASOPT) |awk '/Accelerate/ {print "Y"; exit}'),Y) EXTRA_OBJ += veclib_threads.o endif - -ifdef USE_OPENMP -#check if hwloc is present - USE_HWLOC = $(shell pkg-config hwloc --exists && echo 'Y') - ifeq ($(USE_HWLOC),Y) - LIB_DEFINES += -DUSE_HWLOC - endif -endif -EXTRA_OBJ += utilc_getncpus.o util_getncpus.o util_maxthreads.o _PDSYEVR := $(shell [ -e ${NWCHEM_TOP}/src/tools/install/lib/libga.a ] && nm ${NWCHEM_TOP}/src/tools/install/lib/libga.a|egrep T |egrep ga_pdsyevr |awk '/ga_pdsyevr/ {print "Y"}') ifeq ($(_PDSYEVR),Y) LIB_DEFINES += -DUSE_PDSYEVR @@ -203,8 +194,6 @@ endif banner.o util_print.o util_module_avail.o \ util_version.o util_nwchem_version.o util_ga_version.o \ util_nwchem_paper.o util_nwchem_srcdir.o utilc_nwchem_srcdir.o \ - utilc_mpic2f.o \ - util_mpic2f.o \ mk_fit_xf.o \ int_2c_ga.o \ ma_solve.o \ @@ -355,11 +344,6 @@ ifdef USE_NO_WALLTIME LIB_DEFINES += -DNO_WALLTIME endif -_PDSYEVR := $(shell [ -e ${NWCHEM_TOP}/src/tools/install/lib/libga.a ] && nm ${NWCHEM_TOP}/src/tools/install/lib/libga.a|egrep T |egrep ga_pdsyevr |awk '/ga_pdsyevr/ {print "Y"}') -ifeq ($(_PDSYEVR),Y) - LIB_DEFINES += -DUSE_PDSYEVR -endif - include ../config/makelib.h diff --git a/src/util/ga_it2.F b/src/util/ga_it2.F index e112600a9a..c1224abe81 100644 --- a/src/util/ga_it2.F +++ b/src/util/ga_it2.F @@ -491,7 +491,7 @@ c understand these choices. endif c if (oprint .and. ga_nodeid().eq.0) then - write(luout,1) n, nvec, maxsub, maxiter, tol, util_wallsec() + write(6,1) n, nvec, maxsub, maxiter, tol, util_wallsec() 1 format(//,'Iterative solution of linear equations',/, $ ' No. of variables', i9,/, $ ' No. of equations', i9,/, diff --git a/src/util/ga_iter_diag.F b/src/util/ga_iter_diag.F index d1224ff733..f7b65d89eb 100644 --- a/src/util/ga_iter_diag.F +++ b/src/util/ga_iter_diag.F @@ -6,7 +6,6 @@ C$Id$ #include "global.fh" #include "mafdecls.fh" #include "tcgmsg.fh" -#include "stdio.fh" integer n ! Matrix dimension integer nroot ! No. of eigen vectors sought integer maxiter ! Maximum no. of iterations @@ -162,16 +161,16 @@ c enddo c if (oprint .and. ga_nodeid().eq.0) then - write(luout,1) tol, prod_acc + write(6,1) tol, prod_acc 1 format(/,12x,'----- iterative diag (tol:',1p,e8.1,' prod-acc:', $ e8.1,') -----'/) - write(luout,2) + write(6,2) 2 format( $ 7x, ' iter nsub cur root eigenvalue residual', $ ' time'/ $ 7x, ' ---- ---- ---- ---- --------------- -----------', $ ' -------') - call util_flush(luout) + call util_flush(6) endif c test_tol = 0.5d0 @@ -196,9 +195,9 @@ c write(*,*)"i,j,aa,ss", i,j, aa(i,j), ss(i,j) enddo enddo if (odebug .and. ga_nodeid().eq.0) then - write(luout,*) ' ga_iter_diag: Reduced space matrix' + write(6,*) ' ga_iter_diag: Reduced space matrix' call output(aa, 1, nsub, 1, nsub, maxdim, nsub, 1) - write(luout,*) ' ga_iter_diag: Reduced space overlap' + write(6,*) ' ga_iter_diag: Reduced space overlap' call output(ss, 1, nsub, 1, nsub, maxdim, nsub, 1) endif c @@ -208,9 +207,9 @@ c if (info .ne. 0) call errquit $ ('ga_iter_diag: rsg failed', info, CALC_ERR) if (odebug .and. ga_nodeid().eq.0) then - write(luout,*) ' ga_iter_diag: Reduced space eigenvectors' + write(6,*) ' ga_iter_diag: Reduced space eigenvectors' call output(yy, 1, nsub, 1, nsub, maxdim, nsub, 1) - write(luout,*) ' ga_iter_diag: Reduced space eigenvalues' + write(6,*) ' ga_iter_diag: Reduced space eigenvalues' call output(ee, 1, nsub, 1, 1, nsub, 1, 1) endif call dcopy(nroot, ee, 1, eval, 1) @@ -242,7 +241,7 @@ c Print c if (oprint .and. ga_nodeid().eq.0) then do iroot = 1, nroot - write(luout,3) iter, nsub, cur_root, iroot, eval(iroot), + write(6,3) iter, nsub, cur_root, iroot, eval(iroot), $ rnorm(iroot), tcgtime() 3 format(7x,4i5,1p,e16.9,e12.4,0p,f8.1) call ga_copy_patch('n',g_x,1,n,iroot,iroot,g_tmp,1,n,1,1) @@ -250,7 +249,7 @@ c c call ga_get(g_x, 1, n, iroot, iroot, vout(1), 21) c call output(vout, 1, 3, 1, 7, 3, 7, 1) enddo - call util_flush(luout) + call util_flush(6) endif c c Determine the next vector to update @@ -281,9 +280,9 @@ c c if (iter.eq.maxiter) then if (ga_nodeid() .eq. 0) then - write(luout,*) ' ga_iter_diag: exceeded max iters ... ', + write(6,*) ' ga_iter_diag: exceeded max iters ... ', $ 'aborting solve' - call util_flush(luout) + call util_flush(6) endif goto 1000 endif diff --git a/src/util/ga_lkain_2cpl3.F b/src/util/ga_lkain_2cpl3.F index e12706aa8a..8930696590 100644 --- a/src/util/ga_lkain_2cpl3.F +++ b/src/util/ga_lkain_2cpl3.F @@ -95,11 +95,11 @@ c after the preconditioner has been applied to the residual & converge_precond)) & converge_precond = .false. - if (debug) write (luout,*) 'ga_lkain_2cpl3 omega =',omega - if (debug) write (luout,*) 'ga_lkain_2cpl3 limag =',limag - if (debug) write (luout,*) 'ga_lkain_2cpl3 lifetime,gamwidth', + if (debug) write (6,*) 'ga_lkain_2cpl3 omega =',omega + if (debug) write (6,*) 'ga_lkain_2cpl3 limag =',limag + if (debug) write (6,*) 'ga_lkain_2cpl3 lifetime,gamwidth', & lifetime,gamwidth - if (debug) write (luout,*) 'ga_lkain_2cpl3 converge_precond', + if (debug) write (6,*) 'ga_lkain_2cpl3 converge_precond', & converge_precond c if (lifetime) call errquit('ga_lkain_2cpl3 called with damping', @@ -130,14 +130,14 @@ c length if we have two components, otherwise not: maxsub = (maxsub/nvec)*nvec c if (oprint .and. ga_nodeid().eq.0) then - write(luout,1) n2, nvec, maxsub, tol, util_wallsec() + write(6,1) n2, nvec, maxsub, tol, util_wallsec() 1 format(//,'Iterative solution of linear equations',/, $ ' No. of variables', i9,/, $ ' No. of equations', i9,/, $ ' Maximum subspace', i9,/, $ ' Convergence', 1p,d9.1,/, $ ' Start time', 0p,f9.1,/) - call util_flush(luout) + call util_flush(6) end if c do ipm = 1,ncomp @@ -187,8 +187,8 @@ c the number of components call ga_sync() c if (oprint .and. ga_nodeid().eq.0) then - write(luout,2) - call util_flush(luout) + write(6,2) + call util_flush(6) 2 format(/ $ ' iter nsub residual time ',/, $ ' ---- ------ -------- --------- ') @@ -219,9 +219,7 @@ c c ... jochen: call product routine with initial or intermediate c solution vector: g_x and g_Ax MUST have two components here - if (debug) then - write (luout,*) 'calling product from ga_lkain_2cpl' - endif + if (debug) write (6,*) 'calling product from ga_lkain_2cpl' call product(acc, & g_x , g_Ax, @@ -230,9 +228,7 @@ c solution vector: g_x and g_Ax MUST have two components here & lifetime, gamwidth, ncomp) call ga_sync() - if (debug) then - write (luout,*) 'returning product from ga_lkain_2cpl' - endif + if (debug) write (6,*) 'returning product from ga_lkain_2cpl' c g_r is zeroed below so we should make sure to do the same c with g_r2 here @@ -286,8 +282,8 @@ c before or after the call to the preconditioner rmax = max(rmax1, rmax2) if (oprint .and. ga_nodeid().eq.0) then - write(luout,3) iter, nsub+nvec, rmax, util_wallsec() - call util_flush(luout) + write(6,3) iter, nsub+nvec, rmax, util_wallsec() + call util_flush(6) 3 format(' ', i5, i7, 3x,1p,d9.2,0p,f10.1,5x,i3) end if @@ -369,7 +365,7 @@ c call ga_dgemm('n','n',n2,nvec,nsub,-1.0d0, & g_Ay,g_c,1.0d0,g_r2) if (odebug) then - write(luout,*) ' The update in the complement ' + write(6,*) ' The update in the complement ' call ga_print(g_r2) end if c @@ -393,7 +389,7 @@ c copy components of g_r2 into g_r before adding g_r to g_x call ga_sync() if (odebug) then - write(luout,*) ' The update in the subspace ' + write(6,*) ' The update in the subspace ' call ga_print(g_r2) end if c @@ -623,15 +619,13 @@ c after the preconditioner has been applied to the residual & converge_precond)) & converge_precond = .false. - if (debug) then - write (luout,*) 'ga_lkain_2cpl_damp omega =',omega - write (luout,*) 'ga_lkain_2cpl_damp limag =',limag - write (luout,*) 'ga_lkain_2cpl_damp lifetime =',lifetime - write (luout,*) 'ga_lkain_2cpl_damp gamwidth =',gamwidth - write (luout,*) 'ga_lkain_2cpl_damp ncomp =', ncomp - write (luout,*) 'ga_lkain_2cpl3 converge_precond', + if (debug) write (6,*) 'ga_lkain_2cpl_damp omega =',omega + if (debug) write (6,*) 'ga_lkain_2cpl_damp limag =',limag + if (debug) write (6,*) 'ga_lkain_2cpl_damp lifetime =',lifetime + if (debug) write (6,*) 'ga_lkain_2cpl_damp gamwidth =',gamwidth + if (debug) write (6,*) 'ga_lkain_2cpl_damp ncomp =', ncomp + if (debug) write (6,*) 'ga_lkain_2cpl3 converge_precond', & converge_precond - endif c c exit if this is the wrong routine to call (lifetime switch c must be set) @@ -685,7 +679,7 @@ c ========= to be removed ============ start n4 = n if (ncomp.gt.1 .or. lifetime) n4 = 2* n if (lifetime .and. ncomp.gt.1) n4 = 4 * n - if (debug) write (luout,*) 'n1n2n3n4',n,n2,n3,n4 + if (debug) write (6,*) 'n1n2n3n4',n,n2,n3,n4 c ========= to be removed ============ end maxsub = mmaxsub ! So don't modify input scalar arg @@ -693,14 +687,14 @@ c ========= to be removed ============ end maxsub = (maxsub/nvec)*nvec c if (oprint .and. ga_nodeid().eq.0) then - write(luout,1) n4, nvec, maxsub, tol, util_wallsec() + write(6,1) n4, nvec, maxsub, tol, util_wallsec() 1 format(//,'Iterative solution of linear equations',/, $ ' No. of variables', i9,/, $ ' No. of equations', i9,/, $ ' Maximum subspace', i9,/, $ ' Convergence', 1p,d9.1,/, $ ' Start time', 0p,f9.1,/) - call util_flush(luout) + call util_flush(6) end if c do ipm = 1,ncomp @@ -768,8 +762,8 @@ c all necessary components simultaneously call ga_sync() c if (oprint .and. ga_nodeid().eq.0) then - write(luout,2) - call util_flush(luout) + write(6,2) + call util_flush(6) 2 format(/ $ ' iter nsub residual time ',/, $ ' ---- ------ -------- --------- ') @@ -846,7 +840,7 @@ c even if only one of them is used enddo ! end-loop-ipm endif ! end-if-debug - if (debug) write (luout,*) + if (debug) write (6,*) & 'calling product from ga_lkain_2cpl_damp' call product(acc, g_x, g_Ax, g_x_im, g_Ax_im, omega, limag, & lifetime, gamwidth, ncomp) @@ -898,7 +892,7 @@ c & write(*,*) 'FA-STOP-convergence at 3rd iter' c stop c endif - if (debug) write (luout,*) + if (debug) write (6,*) & 'returning product from ga_lkain_2cpl_damp' c g_r is zeroed below so we should make sure to do the same @@ -1029,14 +1023,14 @@ c ---- FA-03-12-14 --- END endif c ---------- FA-12-03-13 ----- START if (debug1) then - write(luout,4) iter, nsub+nvec, rmax, util_wallsec() - call util_flush(luout) + write(6,4) iter, nsub+nvec, rmax, util_wallsec() + call util_flush(6) 4 format('FA-chk: ', i5, i7, 3x,1p,d9.2,0p,f10.1,5x,i3) endif c ---------- FA-12-03-13 ----- END if (oprint .and. ga_nodeid().eq.0) then - write(luout,3) iter, nsub+nvec, rmax, util_wallsec() - call util_flush(luout) + write(6,3) iter, nsub+nvec, rmax, util_wallsec() + call util_flush(6) 3 format(' ', i5, i7, 3x,1p,d9.2,0p,f10.1,5x,i3) end if @@ -1074,7 +1068,7 @@ c FA-03-12-14 ---- START endif c FA-03-12-14 ---- END - if (debug) write (luout,*) 'lkain3_damp: back from precond' + if (debug) write (6,*) 'lkain3_damp: back from precond' c Copy the vectors to the subspace work area c @@ -1379,7 +1373,7 @@ c & ('lkain_2cpl: destroy r2',6, GA_ERR) if (debug) then - write (luout,*) 'ga_lkain_2cpl3_damp: solution vectors:' + write (6,*) 'ga_lkain_2cpl3_damp: solution vectors:' call ga_print(g_x(1)) if (ncomp.gt.1) call ga_print(g_x(2)) if (lifetime) then diff --git a/src/util/ga_lkain_2cpl3_ext.F b/src/util/ga_lkain_2cpl3_ext.F index 8189ad3e83..1af4772270 100644 --- a/src/util/ga_lkain_2cpl3_ext.F +++ b/src/util/ga_lkain_2cpl3_ext.F @@ -107,11 +107,11 @@ c after the preconditioner has been applied to the residual & converge_precond)) & converge_precond = .false. - if (debug) write (luout,*) 'ga_lkain_2cpl3 omega =',omega - if (debug) write (luout,*) 'ga_lkain_2cpl3 limag =',limag - if (debug) write (luout,*) 'ga_lkain_2cpl3 lifetime,gamwidth', + if (debug) write (6,*) 'ga_lkain_2cpl3 omega =',omega + if (debug) write (6,*) 'ga_lkain_2cpl3 limag =',limag + if (debug) write (6,*) 'ga_lkain_2cpl3 lifetime,gamwidth', & lifetime,gamwidth - if (debug) write (luout,*) 'ga_lkain_2cpl3 converge_precond', + if (debug) write (6,*) 'ga_lkain_2cpl3 converge_precond', & converge_precond if (lifetime) call errquit('ga_lkain_2cpl3 called with damping', @@ -142,14 +142,14 @@ c length if we have two components, otherwise not: maxsub = (maxsub/nvec)*nvec c if (oprint .and. ga_nodeid().eq.0) then - write(luout,1) n2, nvec, maxsub, tol, util_wallsec() + write(6,1) n2, nvec, maxsub, tol, util_wallsec() 1 format(//,'Iterative solution of linear equations',/, $ ' No. of variables', i9,/, $ ' No. of equations', i9,/, $ ' Maximum subspace', i9,/, $ ' Convergence', 1p,d9.1,/, $ ' Start time', 0p,f9.1,/) - call util_flush(luout) + call util_flush(6) end if c do ipm = 1,ncomp @@ -235,8 +235,8 @@ c write(6,*) ' attempt reading restart ' end if ! solver_restart c if (oprint .and. ga_nodeid().eq.0) then - write(luout,2) - call util_flush(luout) + write(6,2) + call util_flush(6) 2 format(/ $ ' iter nsub residual time ',/, $ ' ---- ------ -------- --------- ') @@ -267,9 +267,7 @@ c c ... jochen: call product routine with initial or intermediate c solution vector: g_x and g_Ax MUST have two components here - if (debug) then - write (luout,*) 'calling product from ga_lkain_2cpl' - endif + if (debug) write (6,*) 'calling product from ga_lkain_2cpl' call product(acc, & g_x , g_Ax, @@ -277,9 +275,7 @@ c solution vector: g_x and g_Ax MUST have two components here & omega, limag, & lifetime, gamwidth, ncomp) - if (debug) then - write (luout,*) 'returning product from ga_lkain_2cpl' - endif + if (debug) write (6,*) 'returning product from ga_lkain_2cpl' c g_r is zeroed below so we should make sure to do the same c with g_r2 here @@ -329,8 +325,8 @@ c JEM: Putting rmax into rtdb $ RTDB_ERR) if (oprint .and. ga_nodeid().eq.0) then - write(luout,3) iter, nsub+nvec, rmax, util_wallsec() - call util_flush(luout) + write(6,3) iter, nsub+nvec, rmax, util_wallsec() + call util_flush(6) 3 format(' ', i5, i7, 3x,1p,d9.2,0p,f10.1,5x,i3) end if @@ -753,16 +749,14 @@ c after the preconditioner has been applied to the residual if (.not. rtdb_get(rtdb, 'aoresponse:precond', mt_log, 1, & converge_precond)) & converge_precond = .false. - - if (debug) then - write (luout,*) 'ga_lkain_2cpl_damp omega =',omega - write (luout,*) 'ga_lkain_2cpl_damp limag =',limag - write (luout,*) 'ga_lkain_2cpl_damp lifetime =',lifetime - write (luout,*) 'ga_lkain_2cpl_damp gamwidth =',gamwidth - write (luout,*) 'ga_lkain_2cpl_damp ncomp =', ncomp - write (luout,*) 'ga_lkain_2cpl3 converge_precond', + + if (debug) write (6,*) 'ga_lkain_2cpl_damp omega =',omega + if (debug) write (6,*) 'ga_lkain_2cpl_damp limag =',limag + if (debug) write (6,*) 'ga_lkain_2cpl_damp lifetime =',lifetime + if (debug) write (6,*) 'ga_lkain_2cpl_damp gamwidth =',gamwidth + if (debug) write (6,*) 'ga_lkain_2cpl_damp ncomp =', ncomp + if (debug) write (6,*) 'ga_lkain_2cpl3 converge_precond', & converge_precond - endif c c exit if this is the wrong routine to call (lifetime switch c must be set) @@ -838,14 +832,14 @@ c ... jochen: do a sanity check on the array dimensions endif if (oprint .and. ga_nodeid().eq.0) then - write(luout,1) n1, nvec, maxsub, tol, util_wallsec() + write(6,1) n1, nvec, maxsub, tol, util_wallsec() 1 format(//,'Iterative solution of linear equations',/, $ ' No. of variables', i9,/, $ ' No. of equations', i9,/, $ ' Maximum subspace', i9,/, $ ' Convergence', 1p,d9.1,/, $ ' Start time', 0p,f9.1,/) - call util_flush(luout) + call util_flush(6) end if c do ipm = 1,ncomp @@ -893,8 +887,8 @@ c enddo ! ipm = 1,ncomp if (oprint .and. ga_nodeid().eq.0) then - write(luout,2) - call util_flush(luout) + write(6,2) + call util_flush(6) 2 format(/ $ ' iter nsub residual time ',/, $ ' ---- ------ -------- --------- ') @@ -934,7 +928,7 @@ c even if only one of them is used enddo ! end-loop-ipm endif ! end-if-debug - if (debug) write (luout,*) + if (debug) write (6,*) & 'calling product from ga_lkain_2cpl_damp' call product(acc, & g_x, ! in : x @@ -969,7 +963,7 @@ c even if only one of them is used enddo ! end-loop-ipm endif ! end-if-debug - if (debug) write (luout,*) + if (debug) write (6,*) & 'returning product from ga_lkain_2cpl_damp' do ipm = 1,ncomp @@ -1049,8 +1043,8 @@ c & write(*,*) 'FA AFT get_precond_rmax' c -------- printout per iteration -------------- START if (oprint .and. ga_nodeid().eq.0) then - write(luout,3) iter, nsub+nvec, rmax, util_wallsec() - call util_flush(luout) + write(6,3) iter, nsub+nvec, rmax, util_wallsec() + call util_flush(6) 3 format(' ', i5, i7, 3x,1p,d9.2,0p,f10.1,5x,i3) end if c -------- printout per iteration -------------- END @@ -1449,15 +1443,13 @@ c after the preconditioner has been applied to the residual & converge_precond)) & converge_precond = .false. - if (debug) then - write (luout,*) 'ga_lkain_2cpl_damp omega =',omega - write (luout,*) 'ga_lkain_2cpl_damp limag =',limag - write (luout,*) 'ga_lkain_2cpl_damp lifetime =',lifetime - write (luout,*) 'ga_lkain_2cpl_damp gamwidth =',gamwidth - write (luout,*) 'ga_lkain_2cpl_damp ncomp =', ncomp - write (luout,*) 'ga_lkain_2cpl3 converge_precond', + if (debug) write (6,*) 'ga_lkain_2cpl_damp omega =',omega + if (debug) write (6,*) 'ga_lkain_2cpl_damp limag =',limag + if (debug) write (6,*) 'ga_lkain_2cpl_damp lifetime =',lifetime + if (debug) write (6,*) 'ga_lkain_2cpl_damp gamwidth =',gamwidth + if (debug) write (6,*) 'ga_lkain_2cpl_damp ncomp =', ncomp + if (debug) write (6,*) 'ga_lkain_2cpl3 converge_precond', & converge_precond - endif c c exit if this is the wrong routine to call (lifetime switch c must be set) @@ -1524,19 +1516,19 @@ c ++++++ added for solve_zlineq_KAIN1 +++ END c ------- create (zre,zim) ---------- END if (oprint .and. ga_nodeid().eq.0) then - write(luout,1) n1, nvec, maxsub, tol, util_wallsec() + write(6,1) n1, nvec, maxsub, tol, util_wallsec() 1 format(//,'Iterative solution of linear equations',/, $ ' No. of variables', i9,/, $ ' No. of equations', i9,/, $ ' Maximum subspace', i9,/, $ ' Convergence', 1p,d9.1,/, $ ' Start time', 0p,f9.1,/) - call util_flush(luout) + call util_flush(6) end if if (oprint .and. ga_nodeid().eq.0) then - write(luout,2) - call util_flush(luout) + write(6,2) + call util_flush(6) 2 format(/ $ ' iter nsub residual time ',/, $ ' ---- ------ -------- --------- ') @@ -1668,7 +1660,7 @@ c +++++++++++++++++++++++++++++++++++++++++++++++++ START c ========== complex linear solver iteration ========= c +++++++++++++++++++++++++++++++++++++++++++++++++ START do iter = 1, maxiter - if (debug) write (luout,*) + if (debug) write (6,*) & 'calling product from ga_lkain_2cpl_damp' c Note.- product=rohf_hessv3_cmplx,uhf_hessv3_cmplx if (debug1) then @@ -1696,7 +1688,7 @@ c Note.- product=rohf_hessv3_cmplx,uhf_hessv3_cmplx & ncomp, ! in : nr. components & iter) - if (debug) write (luout,*) + if (debug) write (6,*) & 'returning product from ga_lkain_2cpl_damp' p1=nsub+1 @@ -1821,13 +1813,13 @@ c -------- printout per iteration -------------- START if (oprint .and. ga_nodeid().eq.0) then if (debug1) then - write(luout,4) iter, nsub+nvec, rmax, util_wallsec() - call util_flush(luout) + write(6,4) iter, nsub+nvec, rmax, util_wallsec() + call util_flush(6) 4 format('FA-chk: ', i5, i7, 3x,1p,d9.2,0p,f10.1,5x,i3) endif - write(luout,3) iter, nsub+nvec, rmax, util_wallsec() - call util_flush(luout) + write(6,3) iter, nsub+nvec, rmax, util_wallsec() + call util_flush(6) 3 format(' ', i5, i7, 3x,1p,d9.2,0p,f10.1,5x,i3) end if c -------- printout per iteration -------------- END @@ -2688,15 +2680,13 @@ c after the preconditioner has been applied to the residual & converge_precond)) & converge_precond = .false. - if (debug) then - write (luout,*) 'ga_lkain_2cpl_damp omega =',omega - write (luout,*) 'ga_lkain_2cpl_damp limag =',limag - write (luout,*) 'ga_lkain_2cpl_damp lifetime =',lifetime - write (luout,*) 'ga_lkain_2cpl_damp gamwidth =',gamwidth - write (luout,*) 'ga_lkain_2cpl_damp ncomp =', ncomp - write (luout,*) 'ga_lkain_2cpl3 converge_precond', + if (debug) write (6,*) 'ga_lkain_2cpl_damp omega =',omega + if (debug) write (6,*) 'ga_lkain_2cpl_damp limag =',limag + if (debug) write (6,*) 'ga_lkain_2cpl_damp lifetime =',lifetime + if (debug) write (6,*) 'ga_lkain_2cpl_damp gamwidth =',gamwidth + if (debug) write (6,*) 'ga_lkain_2cpl_damp ncomp =', ncomp + if (debug) write (6,*) 'ga_lkain_2cpl3 converge_precond', & converge_precond - endif c c exit if this is the wrong routine to call (lifetime switch c must be set) @@ -2749,19 +2739,19 @@ c ------- create (zre,zim) ---------- START c ------- create (zre,zim) ---------- END if (oprint .and. ga_nodeid().eq.0) then - write(luout,1) n1, nvec, maxsub, tol, util_wallsec() + write(6,1) n1, nvec, maxsub, tol, util_wallsec() 1 format(//,'Iterative solution of linear equations',/, $ ' No. of variables', i9,/, $ ' No. of equations', i9,/, $ ' Maximum subspace', i9,/, $ ' Convergence', 1p,d9.1,/, $ ' Start time', 0p,f9.1,/) - call util_flush(luout) + call util_flush(6) end if if (oprint .and. ga_nodeid().eq.0) then - write(luout,2) - call util_flush(luout) + write(6,2) + call util_flush(6) 2 format(/ $ ' iter nsub residual time ',/, $ ' ---- ------ -------- --------- ') @@ -2894,7 +2884,7 @@ c ========== complex linear solver iteration ========= c +++++++++++++++++++++++++++++++++++++++++++++++++ START do iter = 1, maxiter - if (debug) write (luout,*) + if (debug) write (6,*) & 'calling product from ga_lkain_2cpl_damp' c Note.- product=rohf_hessv3_cmplx,uhf_hessv3_cmplx @@ -2923,7 +2913,7 @@ c Note.- product=rohf_hessv3_cmplx,uhf_hessv3_cmplx & gamwidth, ! in : & ncomp) ! in : nr. components - if (debug) write (luout,*) + if (debug) write (6,*) & 'returning product from ga_lkain_2cpl_damp' p1=nsub+1 @@ -3045,8 +3035,8 @@ c then skip iter=1 to avoid storing repeteadly the last block. endif ! end-if-write-block c -------- printout per iteration -------------- START if (oprint .and. ga_nodeid().eq.0) then - write(luout,3) iter, nsub+nvec, rmax, util_wallsec() - call util_flush(luout) + write(6,3) iter, nsub+nvec, rmax, util_wallsec() + call util_flush(6) 3 format(' ', i5, i7, 3x,1p,d9.2,0p,f10.1,5x,i3) end if c -------- printout per iteration -------------- END @@ -5896,7 +5886,6 @@ c located in ga_it2.F #include "global.fh" #include "mafdecls.fh" #include "util.fh" -#include "stdio.fh" integer g_a, g_b, g_x double precision tol c @@ -5951,7 +5940,7 @@ c do i = 0, nsing-1 if (dbl_mb(k_val+i) .lt. tol) then if (ga_nodeid() .eq. 0 .and. oprint) then - write(luout,*) ' neglecting ', i+1, dbl_mb(k_val+i) + write(6,*) ' neglecting ', i+1, dbl_mb(k_val+i) endif dbl_mb(k_val+i) = 0.0d0 else diff --git a/src/util/ga_lkain_ext.F b/src/util/ga_lkain_ext.F index d945c1b6c1..491493d1d7 100644 --- a/src/util/ga_lkain_ext.F +++ b/src/util/ga_lkain_ext.F @@ -25,7 +25,6 @@ c Date : 03-15-12 #include "global.fh" #include "util.fh" #include "rtdb.fh" -#include "stdio.fh" integer g_x ! [input/output] Initial guess/solution integer g_b ! [input] Right-hand side vectors @@ -92,7 +91,7 @@ c understand these choices. endif if (oprint .and. ga_nodeid().eq.0) then - write(luout,1) n, nvec, maxsub, maxiter, tol, util_wallsec() + write(6,1) n, nvec, maxsub, maxiter, tol, util_wallsec() 1 format(//,'Iterative solution of linear equations',/, $ ' No. of variables', i9,/, $ ' No. of equations', i9,/, @@ -100,7 +99,7 @@ c understand these choices. $ ' Iterations', i9,/, $ ' Convergence', 1p,d9.1,/, $ ' Start time', 0p,f9.1,/) - call util_flush(luout) + call util_flush(6) end if if (.not. ga_create(MT_DBL, n, maxsub, 'lkain: Y', @@ -137,8 +136,8 @@ c understand these choices. call ga_zero(g_r) if (oprint .and. ga_nodeid().eq.0) then - write(luout,2) - call util_flush(luout) + write(6,2) + call util_flush(6) 2 format(/ $ ' iter nsub residual time',/, $ ' ---- ------ -------- ---------') @@ -239,8 +238,8 @@ c ======== visualize output to product ============ END call ga_maxelt(g_r, rmax) if (oprint .and. ga_nodeid().eq.0) then - write(luout,3) iter, nsub+nvec, rmax, util_wallsec() - call util_flush(luout) + write(6,3) iter, nsub+nvec, rmax, util_wallsec() + call util_flush(6) 3 format(' ', i5, i7, 3x,1p,d9.2,0p,f10.1) end if if (rmax .lt. tol) then @@ -301,13 +300,13 @@ c c Form and add the correction, in parts, onto the solution call ga_dgemm('n','n',n,nvec,nsub,-1.0d0,g_Ay,g_c,1.0d0,g_r) if (odebug) then - write(luout,*) ' The update in the complement ' + write(6,*) ' The update in the complement ' call ga_print(g_r) end if call ga_add(1.0d0, g_r, 1.0d0, g_x, g_x) call ga_dgemm('n','n',n,nvec,nsub,1.0d0,g_y,g_c,0.0d0,g_r) if (odebug) then - write(luout,*) ' The update in the subspace ' + write(6,*) ' The update in the subspace ' call ga_print(g_r) end if call ga_add(1.0d0, g_r, 1.0d0, g_x, g_x) diff --git a/src/util/ga_matpow.F b/src/util/ga_matpow.F index 0c9fbea104..cd54d4bc6a 100644 --- a/src/util/ga_matpow.F +++ b/src/util/ga_matpow.F @@ -6,12 +6,7 @@ C REVISION C $Id$ C C SYNOPSIS -#if !defined SERIAL_DIAG Subroutine GA_MatPow(G_V, Pow, MinEval) -#elif defined(SERIAL_DIAG) -#warning serial sub - Subroutine GA_MatPow_serial(G_V, Pow, MinEval) -#endif Implicit NONE #include "errquit.fh" Integer G_V @@ -62,6 +57,9 @@ C LOCAL VARIABLES Integer D, DiagLo, DiagHi Integer G_EV, G_Tmp Integer I, J, VType, Rows, Cols, ILo, IHi, JLo, JHi +#if defined(USE_GEN_DIAG) + Integer G_Junk +#endif Double precision Elem C C *************************** @@ -111,13 +109,44 @@ C C C Now we can solve the stupid thing... C -#if defined(SCALAPACK) && defined(USE_PDSYEVR) && !defined(SERIAL_DIAG) - call ga_pdsyevr(g_v, g_ev, dbl_mb(eval_idx),0,rows) -#elif defined(PEIGS) && !defined(SERIAL_DIAG) +#if defined(USE_GEN_DIAG) +C Create an array for the metric and turn it into the unit matrix +C + If ( .NOT. GA_Create( VType, Rows, Cols, 'Metric', + $ -MinChunk, -MinChunk, G_Junk) ) + $ Call ErrQuit('GA_MatPow: Unable to allocate metric', + $ Rows*Cols, GA_ERR) +C +C This is clearly serial, but hopefully soon we should be able to +C go back to the standard eigensolver instead of the generalized one. +C + Call GA_Zero( G_Junk) + If ( GA_NodeID() .eq. 0) then + Do I = 1, Rows + Call GA_Put(G_Junk, I, I, I, I, FP_One, 1) + EndDo + EndIf +C +#ifdef SCALAPACK + call ga_pdsygv(g_v, g_junk, g_ev, dbl_mb(eval_idx),0) +#elif defined(PEIGS) + Call GA_Diag( G_V, G_Junk, G_EV, Dbl_MB(Eval_Idx)) +#else + Call GA_Diag_Seq( G_V, G_Junk, G_EV, Dbl_MB(Eval_Idx)) +#endif +C + If ( .NOT. GA_Destroy( G_Junk) ) + $ Call ErrQuit('GA_MatPow: Unable to free metric', 0, GA_ERR) +C +#else /* defined(USE_GEN_DIAG) */ +#ifdef SCALAPACK + call ga_pdsyev(g_v, g_ev, dbl_mb(eval_idx),0) +#elif defined(PEIGS) Call GA_Diag_Std( G_V, G_EV, Dbl_MB(Eval_Idx)) #else Call GA_Diag_Std_Seq( G_V, G_EV, Dbl_MB(Eval_Idx)) #endif +#endif /* defined(USE_GEN_DIAG) */ C C Sometimes people may just want a look at the eigenvalues. C @@ -272,10 +301,3 @@ C C Return End -#ifndef SERIAL_DIAG -#define SERIAL_DIAG -c -c Compile source again for the serial diag case -c -#include "ga_matpow.F" -#endif diff --git a/src/util/ga_pcg_min.F b/src/util/ga_pcg_min.F index 5e69940e50..ba70f3a1ef 100644 --- a/src/util/ga_pcg_min.F +++ b/src/util/ga_pcg_min.F @@ -6,7 +6,6 @@ C$Id$ #include "global.fh" #include "mafdecls.fh" #include "util.fh" -#include "stdio.fh" integer n ! No. of parameters [input] integer iter ! Current macro iteration no. [input/output] double precision e ! Energy of current point [input] @@ -161,15 +160,15 @@ c c Don't write out the header unless are also printing LS info c except on the first iteration ... keeps output compact c - if (ls_print .or. iter.eq.1) write(luout,1) + if (ls_print .or. iter.eq.1) write(6,1) 1 format(/, $ 13x,' iter energy gnorm gmax ', $ ' time'/ $ 13x,'----- ------------------- --------- ---------', $ ' --------') - write(luout,2) iter, e, gnorm, gmax, util_cpusec() + write(6,2) iter, e, gnorm, gmax, util_cpusec() 2 format(13x,i5,f20.10,1p,2d10.2,0p,f9.1) - call util_flush(luout) + call util_flush(6) endif endif iter = iter + 1 diff --git a/src/util/output.F b/src/util/output.f similarity index 94% rename from src/util/output.F rename to src/util/output.f index d6f1e37e62..7c38800c38 100644 --- a/src/util/output.F +++ b/src/util/output.f @@ -23,7 +23,6 @@ c florida, gainesville c....................................................................... C$Id$ implicit none -#include "stdio.fh" integer rowlow,rowhi,collow,colhi,rowdim,coldim,begin,kcol integer nctl, i, j, last, k double precision z(rowdim,coldim), zero @@ -39,7 +38,7 @@ C$Id$ if (z(i,j).ne.zero) go to 15 10 continue 11 continue - write (luout,3000) + write (6,3000) 3000 format (/' zero matrix'/) go to 3 15 continue @@ -50,13 +49,13 @@ C$Id$ last = min(colhi,collow+kcol-1) do 2 begin = collow,colhi,kcol * write (6,1000) (column,i,i = begin,last) - write (luout,1000) (i,i = begin,last) + write (6,1000) (i,i = begin,last) do 1 k = rowlow,rowhi do 4 i=begin,last if (z(k,i).ne.zero) go to 5 4 continue go to 1 - 5 write (luout,2000) ctl,k,(z(k,i), i = begin,last) + 5 write (6,2000) ctl,k,(z(k,i), i = begin,last) 1 continue last = min(last+kcol,colhi) 2 continue @@ -101,7 +100,6 @@ c florida, gainesville c....................................................................... C$Id$ implicit none -#include "stdio.fh" integer rowlow,rowhi,collow,colhi,rowdim,coldim,begin,kcol integer nctl, i, j, last, k double complex z(rowdim,coldim), zero @@ -117,7 +115,7 @@ C$Id$ if (z(i,j).ne.zero) go to 15 10 continue 11 continue - write (luout,3000) + write (6,3000) 3000 format (/' zero matrix'/) go to 3 15 continue @@ -128,13 +126,13 @@ C$Id$ last = min(colhi,collow+kcol-1) do 2 begin = collow,colhi,kcol * write (6,1000) (column,i,i = begin,last) - write (luout,1000) (i,i = begin,last) + write (6,1000) (i,i = begin,last) do 1 k = rowlow,rowhi do 4 i=begin,last if (z(k,i).ne.zero) go to 5 4 continue go to 1 - 5 write (luout,2000) ctl,k,(z(k,i), i = begin,last) + 5 write (6,2000) ctl,k,(z(k,i), i = begin,last) 1 continue last = min(last+kcol,colhi) 2 continue @@ -179,7 +177,6 @@ c florida, gainesville c....................................................................... C$Id$ implicit none -#include "stdio.fh" integer rowlow,rowhi,collow,colhi,rowdim,coldim,begin,kcol integer nctl, i, j, last, k double precision z(rowdim,coldim), zero @@ -195,7 +192,7 @@ C$Id$ if (z(i,j).ne.zero) go to 15 10 continue 11 continue - write (luout,3000) + write (6,3000) 3000 format (/' zero matrix'/) go to 3 15 continue @@ -206,13 +203,13 @@ C$Id$ last = min(colhi,collow+kcol-1) do 2 begin = collow,colhi,kcol * write (6,1000) (column,i,i = begin,last) - write (luout,1000) (i,i = begin,last) + write (6,1000) (i,i = begin,last) do 1 k = rowlow,rowhi do 4 i=begin,last if (z(k,i).ne.zero) go to 5 4 continue go to 1 - 5 write (luout,2000) ctl,k,(z(k,i), i = begin,last) + 5 write (6,2000) ctl,k,(z(k,i), i = begin,last) 1 continue last = min(last+kcol,colhi) 2 continue @@ -257,7 +254,6 @@ c florida, gainesville c....................................................................... C$Id$ implicit none -#include "stdio.fh" integer rowlow,rowhi,collow,colhi,rowdim,coldim,begin,kcol integer nctl, i, j, last, k integer z(rowdim,coldim), zero @@ -273,7 +269,7 @@ C$Id$ if (z(i,j).ne.zero) go to 15 10 continue 11 continue - write (luout,3000) + write (6,3000) 3000 format (/' zero matrix'/) go to 3 15 continue @@ -284,13 +280,13 @@ C$Id$ last = min(colhi,collow+kcol-1) do 2 begin = collow,colhi,kcol * write (6,1000) (column,i,i = begin,last) - write (luout,1000) (i,i = begin,last) + write (6,1000) (i,i = begin,last) do 1 k = rowlow,rowhi do 4 i=begin,last if (z(k,i).ne.zero) go to 5 4 continue go to 1 - 5 write (luout,2000) ctl,k,(z(k,i), i = begin,last) + 5 write (6,2000) ctl,k,(z(k,i), i = begin,last) 1 continue last = min(last+kcol,colhi) 2 continue diff --git a/src/util/util_getncpus.F b/src/util/util_getncpus.F deleted file mode 100644 index 8a11bbf019..0000000000 --- a/src/util/util_getncpus.F +++ /dev/null @@ -1,14 +0,0 @@ - integer function util_getncpus() - USE ISO_C_BINDING - implicit none - interface - subroutine utilc_getncpus(ncpus) bind(C) - use, intrinsic :: ISO_C_BINDING - integer (C_INT) :: ncpus - end subroutine - end interface - integer (C_INT) :: ncpus - call utilc_getncpus(ncpus) - util_getncpus=ncpus - return - end diff --git a/src/util/util_gpu_affinity.F b/src/util/util_gpu_affinity.F index 112fec7b4c..01b9e61649 100644 --- a/src/util/util_gpu_affinity.F +++ b/src/util/util_gpu_affinity.F @@ -1,6 +1,6 @@ subroutine util_setup_gpu_affinity #ifdef USE_CUDA_AFFINITY - use iso_fortran_env, only: INT32 + use iso_fortran_env use cudafor use openacc implicit none @@ -57,7 +57,7 @@ call acc_set_device_num(my_gpu,devicetype) #else #ifdef USE_OPENACC_AFFINITY - use iso_fortran_env, only: INT32 + use iso_fortran_env use openacc implicit none #include "errquit.fh" diff --git a/src/util/util_maxthreads.F b/src/util/util_maxthreads.F deleted file mode 100644 index 79fa804084..0000000000 --- a/src/util/util_maxthreads.F +++ /dev/null @@ -1,30 +0,0 @@ - subroutine util_setmaxthreads() -c -c sets the number of openmp threads as -c number of hw cores / no. of process per node -c - implicit none -#include "global.fh" -#include "stdio.fh" - integer ncpus,util_getncpus,max_thr,ppn - character*255 env_out - integer err8 -c -c skip if OMP_NUM_THREADS is set -c - call get_environment_variable( - A "OMP_NUM_THREADS", value=env_out, status=err8) - if(err8.ne.0) then - ncpus=util_getncpus() - if(ncpus.ne.0) then - call util_getppn(ppn) - max_thr=ncpus/ppn - if(ga_nodeid().eq.0)write(luout,97) - N ncpus,max_thr - call omp_set_num_threads(max_thr) - endif - endif - 97 format(2x,'NWChem w/ OpenMP: # of HW cores = ',i4, - F /2x,'NWChem w/ OpenMP: nprocs/node = ',i4) - return - end diff --git a/src/util/util_mpic2f.F b/src/util/util_mpic2f.F deleted file mode 100644 index d612fabb3d..0000000000 --- a/src/util/util_mpic2f.F +++ /dev/null @@ -1,42 +0,0 @@ -C> \brief The Fortran interface routine to get the NWCHEM source -C> directory -C> -C> In order to compile the source code location into the code we have -C> to choose between two evils: -C> - Either we struggle with the random Fortran line length limits -C> (because they were such a disaster in Fortran77 compiler developers -C> have kindly carried these over into Fortran90 and further :-(. -C> - Or we have to generate the code is C and use to ISO_C_BINDING -C> module to integrate this into Fortran. -C> Either approach is a bit of a mess, so we encapsulate all the messing -C> around in this routine. This routine then provides a straightforward -C> interface that can simply be called from the Fortran code without -C> having to pull any stunts. -C> - integer function util_mpicommrank() - USE ISO_C_BINDING - implicit none - interface - subroutine utilc_mpicommrank(rank) bind(C) - use, intrinsic :: ISO_C_BINDING - integer (C_INT) :: rank - end subroutine - end interface - integer (C_INT) :: rank - call utilc_mpicommrank(rank) - util_mpicommrank=rank - end - integer function util_mpicommsize() - USE ISO_C_BINDING - implicit none - interface - subroutine utilc_mpicommsize(size) bind(C) - use, intrinsic :: ISO_C_BINDING - integer (C_INT) :: size - end subroutine - end interface - integer (C_INT) :: size - call utilc_mpicommsize(size) - util_mpicommsize=size - end -c $Id$ diff --git a/src/util/utilc_getncpus.c b/src/util/utilc_getncpus.c deleted file mode 100644 index ffeffa2b5d..0000000000 --- a/src/util/utilc_getncpus.c +++ /dev/null @@ -1,24 +0,0 @@ -#ifdef USE_HWLOC -#include -#endif -#ifdef XLFLINUX -void utilc_getncpus_( -#else -void utilc_getncpus( -#endif - int *ncpus) { -#ifdef USE_HWLOC - hwloc_topology_t t; - - hwloc_topology_init(&t); - - hwloc_topology_load(t); - - unsigned nbcores_type = hwloc_get_nbobjs_by_type(t, HWLOC_OBJ_CORE); - - hwloc_topology_destroy(t); - *ncpus = (int) nbcores_type; -#else - *ncpus = 0; -#endif -} diff --git a/src/util/utilc_mpic2f.c b/src/util/utilc_mpic2f.c deleted file mode 100644 index 86815b6cb6..0000000000 --- a/src/util/utilc_mpic2f.c +++ /dev/null @@ -1,23 +0,0 @@ -#include -#ifdef XLFLINUX -void utilc_mpicommrank_( -#else -void utilc_mpicommrank( -#endif - int *me) -{ - int myid; - MPI_Comm_rank(MPI_COMM_WORLD,&myid); - *me= myid; -} -#ifdef XLFLINUX -void utilc_mpicommsize_( -#else -void utilc_mpicommsize( -#endif - int *size) -{ - int mysize; - MPI_Comm_size(MPI_COMM_WORLD,&mysize); - *size= mysize; -} diff --git a/travis/build_env.sh b/travis/build_env.sh index 6589b05c00..fb07462c7f 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -10,8 +10,6 @@ fi os=`uname` dist="ubuntu" arch=`uname -m` -export MPICH_FC=$FC -export OMPI_FC=$FC env | grep FC || true env | grep CC || true if [[ "$os" == "Darwin" ]]; then @@ -46,7 +44,7 @@ fi fi # HOMEBREW_NO_AUTO_UPDATE=1 brew cask uninstall oclint || true # HOMEBREW_NO_INSTALL_CLEANUP=1 HOMEBREW_NO_AUTO_UPDATE=1 brew install gcc "$MPI_IMPL" openblas python3 ||true - HOMEBREW_NO_INSTALL_CLEANUP=1 HOMEBREW_NO_AUTO_UPDATE=1 brew reinstall gcc hwloc gsed grep automake ||true + HOMEBREW_NO_INSTALL_CLEANUP=1 HOMEBREW_NO_AUTO_UPDATE=1 brew reinstall gcc hwloc gsed grep automake autoconf ||true if [[ "$MPI_IMPL" != "build_mpich" ]]; then brew list open-mpi >& /dev/null ; myexit=$? if [[ $myexit == 0 ]]; then HOMEBREW_NO_INSTALL_CLEANUP=1 HOMEBREW_NO_AUTO_UPDATE=1 brew unlink -q open-mpi ||true ; fi @@ -145,6 +143,7 @@ fi if [[ "$MPI_IMPL" != "build_mpich" ]]; then #check mpi install if [[ "$MPI_IMPL" == "mpich" ]]; then + export MPICH_FC=$FC echo 'mpi90 -show' $("$HOMEBREW_PREFIX"/opt/mpich/bin/mpif90 -show) fi if [[ "$MPI_IMPL" == "openmpi" ]]; then @@ -218,12 +217,6 @@ if [[ "$os" == "Linux" ]]; then if [[ "$USE_LIBXC" == "-1" ]]; then pkg_extra+=" libxc-dev" fi - if [[ "$BUILD_PLUMED" == "1" ]]; then - if [[ "${FC}" == *"-"* ]]; then - gccver=$(echo ${FC} | cut -d - -f 2) - pkg_extra+="gcc-${gccver} libstdc++-${gccver}-dev g++-${gccver}" - fi - fi echo "BLAS_ENV is" $BLAS_ENV if [[ "$BLAS_ENV" == lib*openblas* ]]; then pkg_extra+=" $BLAS_ENV" @@ -255,26 +248,10 @@ if [[ "$os" == "Linux" ]]; then $MYSUDO ./llvm.sh $llvm_ver $MYSUDO apt-get install -y flang-$llvm_ver fi - if [[ "$FC" == 'aof' ]]; then - aocc_major=6 - aocc_minor=0 - aocc_patch=0 - aocc_version=${aocc_major}.${aocc_minor}.${aocc_patch} - aocc_dir=aocc-${aocc_major}-${aocc_minor} - aocc_file=aocc-compiler-${aocc_version} - # curl -sS -LJO https://developer.amd.com/wordpress/media/files/${aocc_dir}.tar - tries=0 ; until [ "$tries" -ge 10 ] ; do \ - curl -sS -LJO https://download.amd.com/developer/eula/aocc/${aocc_dir}/${aocc_file}.tar \ - && break ; \ - tries=$((tries+1)) ; echo attempt no. $tries ; sleep 30 ; done - tar xf ${aocc_file}.tar - ./${aocc_file}/install.sh - source setenv_AOCC.sh - fi if [[ "$FC" == "amdflang" ]]; then $MYSUDO apt-get install -y wget gnupg2 coreutils dialog tzdata $MYSUDO mkdir --parents --mode=0755 /etc/apt/keyrings - rocm_version=7.2.4 + rocm_version=7.0.1 # tries=0 ; until [ "$tries" -ge 10 ] ; do \ # wget -q -O - https://repo.radeon.com/rocm/rocm.gpg.key | gpg --dearmor | $MYSUDO tee /etc/apt/keyrings/rocm.gpg > /dev/null \ # && break ; \ @@ -295,8 +272,8 @@ if [[ "$os" == "Linux" ]]; then fi if [[ "$FC" == "nvfortran" ]]; then $MYSUDO apt-get -y install lmod g++ libtinfo5 libncursesw5 lua-posix lua-filesystem lua-lpeg lua-luaossl - nv_major=26 - nv_minor=5 + nv_major=25 + nv_minor=9 nverdot="$nv_major"."$nv_minor" nverdash="$nv_major"-"$nv_minor" arch_dpkg=`dpkg --print-architecture` diff --git a/travis/cache_fetch.sh b/travis/cache_fetch.sh index 44b36d6472..178b2707c2 100755 --- a/travis/cache_fetch.sh +++ b/travis/cache_fetch.sh @@ -14,5 +14,4 @@ set -v ls -lart /home/runner/work/nwchem/nwchem/src/libext/mpich || true rsync -av ~/cache/dftd3.tgz src/nwpw/nwpwlib/nwpwxc/. || true rsync -av ~/cache/OpenBLAS*gz src/libext/openblas/. || true - rsync -av ~/cache/scalapack*tar*gz src/libext/scalapack/. || true - rsync -av ~/cache/elpa*tar*gz src/libext/elpa/. || true + rsync -av ~/cache/scalapack*zip src/libext/scalapack/. || true diff --git a/travis/check_64_to_32.sh b/travis/check_64_to_32.sh index 771b4db570..3e3aa0e122 100755 --- a/travis/check_64_to_32.sh +++ b/travis/check_64_to_32.sh @@ -1,5 +1,4 @@ #!/usr/bin/env bash -set -eo pipefail sudo apt-get install -y mpich libmpich-dev export NWCHEM_TOP=`pwd` export USE_MPI=1 diff --git a/travis/compile_nwchem.sh b/travis/compile_nwchem.sh index 9b0112e5cf..d4b9ad687e 100755 --- a/travis/compile_nwchem.sh +++ b/travis/compile_nwchem.sh @@ -22,16 +22,21 @@ fi cd $TRAVIS_BUILD_DIR/src #FDOPT="-O0 -g" export MPICH_FC=$FC -export OMPI_FC=$FC if [[ "$arch" == "aarch64" ]]; then if [[ "$FC" == "flang" ]] ; then FOPT="-O2 -ffast-math" elif [[ "$(basename -- $FC | cut -d \- -f 1)" == "nvfortran" ]] ; then export USE_FPICF=1 export MPICH_FC=nvfortran - export OMPI_FC=nvfortran env|egrep FC nvfortran -V + else +#should be gfortran + if [[ "$NWCHEM_MODULES" == "tce" ]]; then + FOPT="-O0 -fno-aggressive-loop-optimizations" + else + FOPT="-O1 -fno-aggressive-loop-optimizations" + fi fi else if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]] ; then @@ -58,7 +63,6 @@ else if [[ "$FC" == "nvfortran" ]]; then export USE_FPICF=1 export MPICH_FC=nvfortran - export OMPI_FC=nvfortran nvfortran -V fi fi @@ -121,12 +125,6 @@ echo "$FOPT$FDOPT" make cd $TRAVIS_BUILD_DIR/src $TRAVIS_BUILD_DIR/contrib/getmem.nwchem 1000 - echo === ldd ==== - if [[ "$os" == "Darwin" ]]; then - otool -L ../bin/MACX*/nwchem - else - ldd ../bin/LINUX*/nwchem - fi #caching mkdir -p $TRAVIS_BUILD_DIR/.cachedir/binaries/$NWCHEM_TARGET $TRAVIS_BUILD_DIR/.cachedir/files cp $TRAVIS_BUILD_DIR/bin/$NWCHEM_TARGET/nwchem $NWCHEM_EXECUTABLE diff --git a/travis/nwchem.bashrc b/travis/nwchem.bashrc index 7e34e432d8..84ab6772b2 100644 --- a/travis/nwchem.bashrc +++ b/travis/nwchem.bashrc @@ -29,12 +29,16 @@ echo NWCHEM_TOP is $NWCHEM_TOP #TARBALL=https://github.com/nwchemgit/nwchem/releases/download/v7.0.0-beta1/nwchem-7.0.0-release.revision-5bcf0416-src.2019-11-01.tar.bz2 export USE_MPI=y export MPICH_INTERFACE_HOSTNAME=localhost # fix for Mpich interface errors -if [[ "$FC" == *'flang'* ]] || [[ "$FC" == *'nvfortran'* ]]; then +if [[ "$FC" == "flang" ]]; then export BUILD_MPICH=1 fi if [[ "$FC" == "amdflang" ]]; then export PATH=/opt/rocm/bin:$PATH export LD_LIBRARY_PATH=/opt/rocm-"$rocm_version"/lib:/opt/rocm/llvm/lib:$LD_LIBRARY_PATH + export BUILD_MPICH=1 +fi +if [[ "$FC" == 'flang-new-'* ]]; then + export BUILD_MPICH=1 fi if [[ "$FC" == "nvfortran" ]]; then @@ -45,7 +49,6 @@ if [[ "$FC" == "nvfortran" ]]; then export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/latest/compilers/lib:$LD_LIBRARY_PATH export FC=nvfortran export MPICH_FC=nvfortran - export OMPI_FC=nvfortran fi if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]] ; then if [[ "$os" == "Darwin" ]]; then @@ -182,7 +185,6 @@ if [[ -z "$USE_INTERNALBLAS" ]]; then # if [[ ${FC} == gfortran ]] ; then if [[ "$MPI_IMPL" == "mpich" ]]; then export MPICH_FC=$FC - export OMPI_FC=$FC # if [[ "$arch" != "aarch64" ]]; then # export BUILD_MPICH=1 # fi diff --git a/travis/run_qas.sh b/travis/run_qas.sh index 51fc56de56..fe24d1a79d 100755 --- a/travis/run_qas.sh +++ b/travis/run_qas.sh @@ -1,11 +1,6 @@ #!/usr/bin/env bash # Exit on error set -e -#OpenMPI fixes - export OMPI_MCA_plm_rsh_agent=ssh -# export OMPI_MCA_btl=self,tcp - export OMPI_MCA_osc=^ucx -# export OMPI_MCA_btl_tcp_if_include=lo # source env. variables if [[ -z "$TRAVIS_BUILD_DIR" ]] ; then TRAVIS_BUILD_DIR=$(pwd) @@ -228,7 +223,4 @@ fi fi fi fi - if [[ ! $(grep -i ine\ md_input $TRAVIS_BUILD_DIR/src/stubs.F| awk '/md_input/') ]]; then - cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs water/water_pme - fi fi